============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 18 1.000 10.357 8.760 -64.441 -99.200 -91.000 HIS 24 0.900 8.239 16.317 -73.609 -99.200 -91.000 PHE 32 1.000 5.572 24.962 -66.326 -99.200 -91.000 PHE 44 1.000 15.555 16.525 -47.511 -99.200 -91.000 PHE 46 1.000 11.551 13.974 -51.225 -99.200 -91.000 TYR 54 0.840 -2.727 14.158 -50.925 -99.200 -91.000 TYR 62 0.840 16.148 18.829 -52.803 -99.200 -91.000 PHE 71 1.000 8.438 31.526 -52.643 -99.200 -91.000 TYR 92 0.840 13.192 10.125 -55.217 -99.200 -91.000 PHE 93 1.000 11.655 14.376 -63.444 -99.200 -91.000 PHE 103 1.000 -5.414 25.378 -56.560 -99.200 -91.000 PHE 115 1.000 -6.504 26.503 -39.953 -99.200 -91.000 HIS 122 0.900 -20.291 29.574 -31.390 -99.200 -91.000 TYR 177 0.840 -27.137 18.357 -58.151 -99.200 -91.000 HIS 179 0.900 -23.741 24.722 -50.472 -99.200 -91.000 PHE 210 1.000 -10.571 -4.106 -43.842 -99.200 -91.000 HIS 217 0.900 -5.176 2.625 -41.210 -99.200 -91.000 HIS 233 0.900 -3.193 30.406 -50.287 -99.200 -91.000 TYR 251 0.840 -3.506 10.298 -34.610 -99.200 -91.000 HIS 272 0.900 -2.093 17.058 -28.197 -99.200 -91.000 PHE 277 1.000 -8.506 14.475 -38.876 -99.200 -91.000 PHE 278 1.000 -14.549 16.117 -34.068 -99.200 -91.000 TYR 308 0.840 -20.664 9.010 -27.622 -99.200 -91.000 PHE 311 1.000 -12.654 12.092 -31.182 -99.200 -91.000 HIS 319 0.900 -25.821 10.373 -30.708 -99.200 -91.000 PHE 330 1.000 -32.432 1.520 -44.010 -99.200 -91.000 TYR 335 0.840 -36.574 15.370 -35.425 -99.200 -91.000 TRP 355 1.040 -37.949 25.575 -30.497 -99.200 -91.000 TRP6 355 1.020 -35.566 25.700 -30.676 -99.200 -91.000 HIS 362 0.900 -39.162 14.945 -25.846 -99.200 -91.000 PHE 370 1.000 -45.450 12.579 -37.526 -99.200 -91.000 PHE 383 1.000 -42.697 27.462 -43.299 -99.200 -91.000 PHE 384 1.000 -44.559 27.464 -48.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iceA1 ASN 2 HA -0.01 -0.06 0.31 -0.75 4.76 4.25 3iceA1 ASN 2 HB2 0.02 0.09 0.07 -0.04 2.88 3.02 3iceA1 ASN 2 HB3 -0.00 -0.15 0.03 -0.04 2.79 2.63 3iceA1 ASN 2 HD21 0.03 0.05 -0.06 -0.04 7.03 7.01 3iceA1 ASN 2 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 3iceA1 LEU 3 H -0.01 0.45 0.28 -0.55 8.37 8.55 3iceA1 LEU 3 HA -0.06 0.06 0.26 -0.75 4.35 3.85 3iceA1 LEU 3 HB2 -0.05 0.15 -0.01 -0.04 1.64 1.69 3iceA1 LEU 3 HB3 0.01 -0.13 0.25 -0.04 1.64 1.72 3iceA1 LEU 3 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 3iceA1 LEU 3 HD13 -0.22 0.00 -0.07 -0.04 0.93 0.61 3iceA1 LEU 3 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 3iceA1 THR 4 H 0.02 0.16 0.01 -0.55 8.28 7.93 3iceA1 THR 4 HA 0.02 0.08 0.44 -0.75 4.39 4.17 3iceA1 THR 4 HB 0.02 0.02 -0.04 -0.04 4.32 4.27 3iceA1 THR 4 HG23 0.03 0.02 -0.04 -0.04 1.22 1.18 3iceA1 GLU 5 H -0.00 0.06 -0.31 -0.55 8.60 7.80 3iceA1 GLU 5 HA -0.01 0.08 0.37 -0.75 4.29 3.98 3iceA1 GLU 5 HB2 -0.01 -0.07 0.05 -0.04 2.09 2.02 3iceA1 GLU 5 HB3 -0.01 0.17 0.09 -0.04 1.99 2.19 3iceA1 GLU 5 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 3iceA1 GLU 5 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 3iceA1 LEU 6 H -0.03 0.98 0.07 -0.55 8.37 8.83 3iceA1 LEU 6 HA -0.03 0.04 0.38 -0.75 4.35 3.98 3iceA1 LEU 6 HB2 -0.05 -0.05 0.00 -0.04 1.64 1.50 3iceA1 LEU 6 HB3 -0.07 0.04 0.06 -0.04 1.64 1.63 3iceA1 LEU 6 HG -0.06 0.33 -0.09 -0.04 1.64 1.78 3iceA1 LEU 6 HD13 -0.07 -0.04 -0.08 -0.04 0.93 0.70 3iceA1 LEU 6 HD23 -0.14 -0.01 -0.14 -0.04 0.89 0.56 3iceA1 LYS 7 H -0.03 0.44 -0.20 -0.55 8.42 8.07 3iceA1 LYS 7 HA -0.04 0.05 0.55 -0.75 4.32 4.12 3iceA1 LYS 7 HB2 -0.00 0.16 0.12 -0.04 1.87 2.11 3iceA1 LYS 7 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.71 3iceA1 LYS 7 HG2 -0.07 -0.03 0.01 -0.04 1.46 1.33 3iceA1 LYS 7 HG3 -0.03 0.05 0.03 -0.04 1.46 1.47 3iceA1 LYS 7 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 3iceA1 LYS 7 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.61 3iceA1 LYS 7 HE2 0.06 0.02 -0.02 -0.04 2.99 3.00 3iceA1 LYS 7 HE3 0.03 0.07 -0.00 -0.04 2.99 3.04 3iceA1 ASN 8 H -0.01 0.16 -0.55 -0.55 8.53 7.58 3iceA1 ASN 8 HA -0.01 0.08 0.84 -0.75 4.76 4.92 3iceA1 ASN 8 HB2 -0.00 0.07 0.16 -0.04 2.88 3.07 3iceA1 ASN 8 HB3 -0.00 -0.09 0.04 -0.04 2.79 2.69 3iceA1 ASN 8 HD21 0.01 -0.15 -0.01 -0.04 7.03 6.84 3iceA1 ASN 8 HD22 0.01 -0.06 -0.06 -0.04 7.74 7.58 3iceA1 THR 9 H -0.01 0.32 0.05 -0.55 8.28 8.08 3iceA1 THR 9 HA -0.01 -0.04 0.32 -0.75 4.39 3.91 3iceA1 THR 9 HB -0.01 0.06 0.07 -0.04 4.32 4.40 3iceA1 THR 9 HG23 -0.01 0.15 -0.15 -0.04 1.22 1.16 3iceA1 PRO 10 HA -0.01 0.07 0.55 -0.51 4.44 4.55 3iceA1 PRO 10 HB2 -0.00 -0.09 -0.04 -0.04 2.28 2.11 3iceA1 PRO 10 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.06 3iceA1 PRO 10 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 3iceA1 PRO 10 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 3iceA1 PRO 10 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 3iceA1 PRO 10 HD3 -0.00 0.15 0.20 -0.04 3.65 3.95 3iceA1 VAL 11 H -0.00 0.10 0.16 -0.55 8.24 7.94 3iceA1 VAL 11 HA -0.01 0.18 0.49 -0.75 4.13 4.05 3iceA1 VAL 11 HB -0.00 -0.07 0.15 -0.04 2.12 2.15 3iceA1 VAL 11 HG13 -0.00 -0.00 -0.06 -0.04 0.97 0.86 3iceA1 VAL 11 HG23 -0.01 0.02 0.08 -0.04 0.95 1.00 3iceA1 SER 12 H -0.00 0.01 -0.19 -0.55 8.46 7.73 3iceA1 SER 12 HA 0.00 0.10 0.25 -0.75 4.49 4.09 3iceA1 SER 12 HB2 0.00 0.02 0.03 -0.04 3.95 3.97 3iceA1 SER 12 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 3iceA1 ARG 30 HA 0.02 0.04 0.20 -0.75 4.34 3.85 3iceA1 ARG 30 HB2 0.03 -0.02 0.14 -0.04 1.90 2.01 3iceA1 ARG 30 HB3 0.04 0.09 0.09 -0.04 1.80 1.98 3iceA1 ARG 30 HG2 0.09 0.09 0.04 -0.04 1.67 1.85 3iceA1 ARG 30 HG3 0.06 -0.30 -0.27 -0.04 1.67 1.12 3iceA1 ARG 30 HD2 0.15 0.03 0.02 -0.04 3.22 3.38 3iceA1 ARG 30 HD3 0.07 0.04 0.05 -0.04 3.22 3.33 3iceA1 LYS 31 H 0.01 0.14 0.14 -0.55 8.42 8.16 3iceA1 LYS 31 HA -0.01 0.12 0.46 -0.75 4.32 4.14 3iceA1 LYS 31 HB2 -0.02 0.13 0.07 -0.04 1.87 2.00 3iceA1 LYS 31 HB3 -0.00 0.01 0.18 -0.04 1.79 1.94 3iceA1 LYS 31 HG2 0.01 -0.14 0.17 -0.04 1.46 1.46 3iceA1 LYS 31 HG3 -0.02 0.05 -0.01 -0.04 1.46 1.44 3iceA1 LYS 31 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.71 3iceA1 LYS 31 HD3 0.00 0.00 0.05 -0.04 1.68 1.69 3iceA1 LYS 31 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 3iceA1 LYS 31 HE3 -0.01 0.02 0.03 -0.04 2.99 3.00 3iceA1 GLN 32 H 0.00 0.07 -0.07 -0.55 8.47 7.92 3iceA1 GLN 32 HA -0.26 0.13 0.40 -0.75 4.36 3.87 3iceA1 GLN 32 HB2 0.19 -0.03 0.05 -0.04 2.15 2.32 3iceA1 GLN 32 HB3 0.09 0.05 0.00 -0.04 2.02 2.13 3iceA1 GLN 32 HG2 0.02 -0.09 0.10 -0.04 2.40 2.38 3iceA1 GLN 32 HG3 0.10 0.03 0.04 -0.04 2.39 2.51 3iceA1 GLN 32 HE21 0.03 0.04 0.01 -0.04 6.97 7.01 3iceA1 GLN 32 HE22 0.04 -0.01 0.02 -0.04 7.69 7.70 3iceA1 ASP 33 H 0.11 0.09 -0.22 -0.55 8.40 7.83 3iceA1 ASP 33 HA 0.47 0.02 0.35 -0.75 4.63 4.71 3iceA1 ASP 33 HB2 0.09 0.29 0.13 -0.04 2.71 3.17 3iceA1 ASP 33 HB3 0.11 -0.01 -0.03 -0.04 2.70 2.73 3iceA1 ILE 34 H 0.03 0.60 -0.14 -0.55 8.25 8.19 3iceA1 ILE 34 HA 0.06 -0.00 0.46 -0.75 4.18 3.94 3iceA1 ILE 34 HB 0.02 -0.03 0.04 -0.04 1.89 1.88 3iceA1 ILE 34 HG12 -0.00 0.18 0.14 -0.04 1.49 1.76 3iceA1 ILE 34 HG13 -0.01 0.04 -0.21 -0.04 1.21 0.99 3iceA1 ILE 34 HG23 0.03 0.02 0.08 -0.04 0.93 1.01 3iceA1 ILE 34 HD13 0.01 -0.03 -0.60 -0.04 0.88 0.21 3iceA1 ILE 35 H -0.10 0.41 -0.33 -0.55 8.25 7.68 3iceA1 ILE 35 HA -0.03 0.06 0.53 -0.75 4.18 3.98 3iceA1 ILE 35 HB -0.49 0.10 0.14 -0.04 1.89 1.60 3iceA1 ILE 35 HG12 -0.08 -0.00 -0.03 -0.04 1.49 1.33 3iceA1 ILE 35 HG13 -0.12 0.55 0.19 -0.04 1.21 1.79 3iceA1 ILE 35 HG23 -0.13 -0.02 -0.11 -0.04 0.93 0.63 3iceA1 ILE 35 HD13 -0.14 -0.07 -0.14 -0.04 0.88 0.49 3iceA1 PHE 36 H -0.21 0.57 -0.01 -0.55 8.34 8.14 3iceA1 PHE 36 HA 0.25 0.01 0.49 -0.75 4.62 4.62 3iceA1 PHE 36 HB2 0.06 0.13 0.13 -0.04 3.15 3.42 3iceA1 PHE 36 HB3 0.06 -0.04 0.04 -0.04 3.06 3.09 3iceA1 PHE 36 HD2 0.20 -0.06 -0.10 -0.04 7.28 7.29 3iceA1 PHE 36 HE2 0.18 -0.06 -0.09 -0.04 7.38 7.37 3iceA1 PHE 36 HZ 0.09 -0.04 -0.10 -0.04 7.32 7.24 3iceA1 ALA 37 H 0.17 0.46 -0.23 -0.55 8.40 8.25 3iceA1 ALA 37 HA 0.13 0.02 0.45 -0.75 4.34 4.18 3iceA1 ALA 37 HB3 0.08 0.03 0.10 -0.04 1.41 1.57 3iceA1 ILE 38 H 0.10 0.59 -0.09 -0.55 8.25 8.30 3iceA1 ILE 38 HA 0.05 0.02 0.48 -0.75 4.18 3.97 3iceA1 ILE 38 HB 0.21 -0.05 0.07 -0.04 1.89 2.08 3iceA1 ILE 38 HG12 0.08 -0.01 0.11 -0.04 1.49 1.62 3iceA1 ILE 38 HG13 0.11 0.25 0.26 -0.04 1.21 1.79 3iceA1 ILE 38 HG23 0.06 0.06 0.08 -0.04 0.93 1.09 3iceA1 ILE 38 HD13 0.16 -0.03 -0.13 -0.04 0.88 0.84 3iceA1 LEU 39 H 0.20 0.43 -0.39 -0.55 8.37 8.06 3iceA1 LEU 39 HA 0.31 0.02 0.31 -0.75 4.35 4.24 3iceA1 LEU 39 HB2 0.16 0.29 0.16 -0.04 1.64 2.21 3iceA1 LEU 39 HB3 0.31 0.03 0.06 -0.04 1.64 1.99 3iceA1 LEU 39 HG -0.06 -0.05 -0.05 -0.04 1.64 1.44 3iceA1 LEU 39 HD13 -0.20 -0.01 -0.01 -0.04 0.93 0.66 3iceA1 LEU 39 HD23 -0.26 -0.02 -0.07 -0.04 0.89 0.50 3iceA1 LYS 40 H 0.21 0.59 -0.06 -0.55 8.42 8.60 3iceA1 LYS 40 HA 0.15 0.01 0.45 -0.75 4.32 4.18 3iceA1 LYS 40 HB2 0.08 -0.04 0.04 -0.04 1.87 1.90 3iceA1 LYS 40 HB3 0.14 0.01 0.12 -0.04 1.79 2.02 3iceA1 LYS 40 HG2 0.14 0.18 0.27 -0.04 1.46 2.00 3iceA1 LYS 40 HG3 0.09 0.09 0.08 -0.04 1.46 1.68 3iceA1 LYS 40 HD2 0.06 -0.05 0.04 -0.04 1.69 1.71 3iceA1 LYS 40 HD3 0.05 -0.05 -0.04 -0.04 1.68 1.60 3iceA1 LYS 40 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 3iceA1 LYS 40 HE3 0.06 0.01 0.00 -0.04 2.99 3.01 3iceA1 GLN 41 H 0.08 0.35 -0.45 -0.55 8.47 7.91 3iceA1 GLN 41 HA 0.01 -0.00 0.51 -0.75 4.36 4.12 3iceA1 GLN 41 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.17 3iceA1 GLN 41 HB3 -0.06 0.27 0.21 -0.04 2.02 2.40 3iceA1 GLN 41 HG2 -0.13 -0.03 -0.00 -0.04 2.40 2.20 3iceA1 GLN 41 HG3 -0.17 0.01 -0.32 -0.04 2.39 1.87 3iceA1 GLN 41 HE21 -0.03 -0.03 0.00 -0.04 6.97 6.87 3iceA1 GLN 41 HE22 -0.07 0.01 -0.02 -0.04 7.69 7.57 3iceA1 HIS 42 H 0.10 0.47 -0.04 -0.55 8.41 8.39 3iceA1 HIS 42 HA 0.01 -0.05 0.35 -0.75 4.63 4.19 3iceA1 HIS 42 HB2 0.01 0.15 0.23 -0.04 3.26 3.61 3iceA1 HIS 42 HB3 -0.01 0.00 -0.09 -0.04 3.20 3.06 3iceA1 HIS 42 HD2 0.03 -0.06 -1.23 -0.04 6.97 5.66 3iceA1 HIS 42 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 3iceA1 ALA 43 H 0.11 0.50 -0.10 -0.55 8.40 8.36 3iceA1 ALA 43 HA 0.02 0.31 0.38 -0.75 4.34 4.30 3iceA1 ALA 43 HB3 0.03 -0.01 0.09 -0.04 1.41 1.48 3iceA1 LYS 44 H 0.04 0.36 -0.36 -0.55 8.42 7.91 3iceA1 LYS 44 HA 0.02 0.01 0.40 -0.75 4.32 3.99 3iceA1 LYS 44 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 3iceA1 LYS 44 HB3 0.01 0.16 0.24 -0.04 1.79 2.16 3iceA1 LYS 44 HG2 0.00 0.03 -0.47 -0.04 1.46 0.99 3iceA1 LYS 44 HG3 0.01 -0.07 -0.01 -0.04 1.46 1.36 3iceA1 LYS 44 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 3iceA1 LYS 44 HD3 0.00 -0.07 -0.02 -0.04 1.68 1.55 3iceA1 LYS 44 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 3iceA1 LYS 44 HE3 0.01 0.11 0.03 -0.04 2.99 3.11 3iceA1 SER 45 H 0.01 0.47 -0.09 -0.55 8.46 8.30 3iceA1 SER 45 HA 0.00 0.00 0.42 -0.75 4.49 4.16 3iceA1 SER 45 HB2 0.01 0.06 0.09 -0.04 3.95 4.06 3iceA1 SER 45 HB3 0.00 -0.07 0.14 -0.04 3.93 3.96 3iceA1 GLY 46 H 0.01 0.37 -0.90 -0.55 8.43 7.37 3iceA1 GLY 46 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 3iceA1 GLY 46 HA3 0.01 0.04 0.68 -0.51 4.01 4.23 3iceA1 GLU 47 H 0.03 0.11 -0.25 -0.55 8.60 7.95 3iceA1 GLU 47 HA 0.03 -0.01 0.42 -0.75 4.29 3.99 3iceA1 GLU 47 HB2 0.07 -0.07 0.07 -0.04 2.09 2.12 3iceA1 GLU 47 HB3 0.05 -0.02 0.06 -0.04 1.99 2.04 3iceA1 GLU 47 HG2 0.10 0.18 -0.29 -0.04 2.34 2.29 3iceA1 GLU 47 HG3 0.10 0.08 -0.32 -0.04 2.34 2.17 3iceA1 ASP 48 H 0.04 0.04 0.15 -0.55 8.40 8.08 3iceA1 ASP 48 HA -0.16 0.12 0.35 -0.75 4.63 4.18 3iceA1 ASP 48 HB2 0.16 -0.04 0.06 -0.04 2.71 2.85 3iceA1 ASP 48 HB3 -0.59 -0.02 0.02 -0.04 2.70 2.07 3iceA1 ILE 49 H -0.35 0.21 0.23 -0.55 8.25 7.79 3iceA1 ILE 49 HA -0.16 0.19 0.95 -0.75 4.18 4.41 3iceA1 ILE 49 HB -0.21 0.04 0.14 -0.04 1.89 1.82 3iceA1 ILE 49 HG12 -0.11 0.02 -0.04 -0.04 1.49 1.32 3iceA1 ILE 49 HG13 -0.07 0.11 -0.28 -0.04 1.21 0.93 3iceA1 ILE 49 HG23 -0.29 -0.03 -0.19 -0.04 0.93 0.38 3iceA1 ILE 49 HD13 -0.03 0.03 -0.03 -0.04 0.88 0.81 3iceA1 PHE 50 H 0.01 0.16 0.19 -0.55 8.34 8.14 3iceA1 PHE 50 HA -0.04 0.34 1.14 -0.75 4.62 5.31 3iceA1 PHE 50 HB2 -0.04 -0.05 0.09 -0.04 3.15 3.12 3iceA1 PHE 50 HB3 -0.02 0.05 -0.03 -0.04 3.06 3.01 3iceA1 PHE 50 HD2 -0.02 0.05 -0.24 -0.04 7.28 7.03 3iceA1 PHE 50 HE2 -0.00 -0.00 -0.09 -0.04 7.38 7.24 3iceA1 PHE 50 HZ 0.00 0.02 -0.04 -0.04 7.32 7.26 3iceA1 GLY 51 H 0.10 0.46 0.27 -0.55 8.43 8.72 3iceA1 GLY 51 HA2 0.04 0.04 0.96 -0.51 4.01 4.54 3iceA1 GLY 51 HA3 0.03 0.08 0.27 -0.51 4.01 3.87 3iceA1 ASP 52 H 0.06 0.27 0.16 -0.55 8.40 8.33 3iceA1 ASP 52 HA 0.05 0.29 0.70 -0.75 4.63 4.91 3iceA1 ASP 52 HB2 0.05 0.03 0.01 -0.04 2.71 2.76 3iceA1 ASP 52 HB3 0.06 0.06 -0.00 -0.04 2.70 2.77 3iceA1 GLY 53 H 0.01 0.43 0.28 -0.55 8.43 8.61 3iceA1 GLY 53 HA2 0.05 0.08 0.42 -0.51 4.01 4.05 3iceA1 GLY 53 HA3 0.05 0.05 0.08 -0.51 4.01 3.68 3iceA1 VAL 54 H -0.01 0.62 0.21 -0.55 8.24 8.51 3iceA1 VAL 54 HA -0.12 0.19 0.74 -0.75 4.13 4.18 3iceA1 VAL 54 HB -0.28 -0.00 -0.07 -0.04 2.12 1.73 3iceA1 VAL 54 HG13 -0.29 -0.04 -0.18 -0.04 0.97 0.42 3iceA1 VAL 54 HG23 -0.41 0.05 -0.05 -0.04 0.95 0.49 3iceA1 LEU 55 H -0.10 0.54 0.02 -0.55 8.37 8.28 3iceA1 LEU 55 HA -0.02 0.33 0.40 -0.75 4.35 4.31 3iceA1 LEU 55 HB2 -0.05 0.10 0.05 -0.04 1.64 1.69 3iceA1 LEU 55 HB3 -0.07 -0.06 0.14 -0.04 1.64 1.62 3iceA1 LEU 55 HG -0.05 -0.19 -0.39 -0.04 1.64 0.98 3iceA1 LEU 55 HD13 -0.05 0.04 -0.18 -0.04 0.93 0.71 3iceA1 LEU 55 HD23 -0.03 0.05 -0.27 -0.04 0.89 0.60 3iceA1 GLU 56 H 0.00 0.41 0.15 -0.55 8.60 8.61 3iceA1 GLU 56 HA -0.03 0.12 0.68 -0.75 4.29 4.30 3iceA1 GLU 56 HB2 -0.00 0.12 -0.07 -0.04 2.09 2.10 3iceA1 GLU 56 HB3 0.05 -0.16 0.09 -0.04 1.99 1.93 3iceA1 GLU 56 HG2 -0.01 0.04 -0.24 -0.04 2.34 2.09 3iceA1 GLU 56 HG3 -0.01 0.07 -0.02 -0.04 2.34 2.34 3iceA1 ILE 57 H -0.05 0.08 -0.09 -0.55 8.25 7.64 3iceA1 ILE 57 HA -0.12 -0.02 0.18 -0.75 4.18 3.47 3iceA1 ILE 57 HB -0.05 -0.05 0.02 -0.04 1.89 1.77 3iceA1 ILE 57 HG12 -0.05 0.02 -0.18 -0.04 1.49 1.24 3iceA1 ILE 57 HG13 -0.05 -0.12 -0.23 -0.04 1.21 0.78 3iceA1 ILE 57 HG23 -0.06 0.05 -0.22 -0.04 0.93 0.66 3iceA1 ILE 57 HD13 -0.02 0.04 -0.11 -0.04 0.88 0.76 3iceA1 LEU 58 H -0.25 0.34 -0.06 -0.55 8.37 7.86 3iceA1 LEU 58 HA -0.11 0.24 0.83 -0.75 4.35 4.56 3iceA1 LEU 58 HB2 -0.72 0.08 0.13 -0.04 1.64 1.09 3iceA1 LEU 58 HB3 -0.24 -0.26 0.21 -0.04 1.64 1.31 3iceA1 LEU 58 HG -0.30 0.09 0.09 -0.04 1.64 1.47 3iceA1 LEU 58 HD13 -0.14 -0.03 -0.05 -0.04 0.93 0.66 3iceA1 LEU 58 HD23 -0.02 0.03 -0.19 -0.04 0.89 0.66 3iceA1 GLN 59 H -0.08 0.14 0.16 -0.55 8.47 8.14 3iceA1 GLN 59 HA -0.02 0.17 0.36 -0.75 4.36 4.12 3iceA1 GLN 59 HB2 -0.00 -0.01 0.16 -0.04 2.15 2.26 3iceA1 GLN 59 HB3 0.03 0.00 0.01 -0.04 2.02 2.03 3iceA1 GLN 59 HG2 0.02 0.01 0.03 -0.04 2.40 2.41 3iceA1 GLN 59 HG3 0.01 0.05 0.05 -0.04 2.39 2.45 3iceA1 GLN 59 HE21 0.02 0.00 -0.00 -0.04 6.97 6.95 3iceA1 GLN 59 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 3iceA1 ASP 60 H -0.02 0.05 -0.07 -0.55 8.40 7.82 3iceA1 ASP 60 HA 0.11 0.18 0.51 -0.75 4.63 4.67 3iceA1 ASP 60 HB2 0.70 -0.04 0.06 -0.04 2.71 3.39 3iceA1 ASP 60 HB3 0.31 0.04 0.18 -0.04 2.70 3.19 3iceA1 GLY 61 H -0.01 0.32 -0.84 -0.55 8.43 7.35 3iceA1 GLY 61 HA2 0.01 0.09 0.26 -0.51 4.01 3.86 3iceA1 GLY 61 HA3 0.07 0.11 0.47 -0.51 4.01 4.15 3iceA1 PHE 62 H 0.20 0.01 -0.53 -0.55 8.34 7.46 3iceA1 PHE 62 HA -0.14 0.22 0.81 -0.75 4.62 4.76 3iceA1 PHE 62 HB2 -0.38 0.14 0.10 -0.04 3.15 2.97 3iceA1 PHE 62 HB3 -0.07 -0.00 0.02 -0.04 3.06 2.97 3iceA1 PHE 62 HD2 -0.24 0.09 -0.16 -0.04 7.28 6.93 3iceA1 PHE 62 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 3iceA1 PHE 62 HZ 0.18 0.00 -0.05 -0.04 7.32 7.42 3iceA1 GLY 63 H -0.21 0.36 0.17 -0.55 8.43 8.21 3iceA1 GLY 63 HA2 -0.29 0.26 0.91 -0.51 4.01 4.37 3iceA1 GLY 63 HA3 -0.15 -0.02 -0.00 -0.51 4.01 3.32 3iceA1 PHE 64 H 0.09 0.29 0.12 -0.55 8.34 8.28 3iceA1 PHE 64 HA 0.01 0.34 0.77 -0.75 4.62 4.98 3iceA1 PHE 64 HB2 -0.04 0.05 -0.07 -0.04 3.15 3.05 3iceA1 PHE 64 HB3 -0.02 -0.12 -0.07 -0.04 3.06 2.81 3iceA1 PHE 64 HD2 -0.01 -0.01 -0.30 -0.04 7.28 6.92 3iceA1 PHE 64 HE2 0.27 -0.00 -0.16 -0.04 7.38 7.44 3iceA1 PHE 64 HZ 0.46 -0.01 -0.10 -0.04 7.32 7.62 3iceA1 LEU 65 H 0.25 0.00 -0.00 -0.55 8.37 8.07 3iceA1 LEU 65 HA 0.05 0.45 0.54 -0.75 4.35 4.63 3iceA1 LEU 65 HB2 0.10 -0.11 0.01 -0.04 1.64 1.60 3iceA1 LEU 65 HB3 0.05 -0.06 -0.25 -0.04 1.64 1.33 3iceA1 LEU 65 HG 0.04 -0.00 -0.61 -0.04 1.64 1.02 3iceA1 LEU 65 HD13 0.04 0.00 -0.25 -0.04 0.93 0.68 3iceA1 LEU 65 HD23 -0.01 0.06 -0.34 -0.04 0.89 0.55 3iceA1 ARG 66 H 0.04 0.57 0.09 -0.55 8.46 8.61 3iceA1 ARG 66 HA 0.05 0.05 0.59 -0.75 4.34 4.28 3iceA1 ARG 66 HB2 0.14 0.03 -0.14 -0.04 1.90 1.88 3iceA1 ARG 66 HB3 0.07 0.13 -0.12 -0.04 1.80 1.84 3iceA1 ARG 66 HG2 0.04 0.08 -0.14 -0.04 1.67 1.60 3iceA1 ARG 66 HG3 0.02 0.17 -0.30 -0.04 1.67 1.52 3iceA1 ARG 66 HD2 -0.08 -0.00 -0.18 -0.04 3.22 2.92 3iceA1 ARG 66 HD3 0.04 -0.22 -0.53 -0.04 3.22 2.48 3iceA1 SER 67 H 0.08 0.16 0.17 -0.55 8.46 8.33 3iceA1 SER 67 HA 0.17 0.25 0.97 -0.75 4.49 5.12 3iceA1 SER 67 HB2 0.06 0.01 0.13 -0.04 3.95 4.11 3iceA1 SER 67 HB3 0.07 0.14 0.03 -0.04 3.93 4.13 3iceA1 ALA 68 H 0.13 0.25 0.14 -0.55 8.40 8.38 3iceA1 ALA 68 HA -0.92 0.08 0.37 -0.75 4.34 3.11 3iceA1 ALA 68 HB3 -0.10 0.05 0.05 -0.04 1.41 1.38 3iceA1 ASP 69 H -0.03 0.03 -0.30 -0.55 8.40 7.55 3iceA1 ASP 69 HA -0.05 0.12 0.36 -0.75 4.63 4.31 3iceA1 ASP 69 HB2 -0.01 0.02 0.07 -0.04 2.71 2.76 3iceA1 ASP 69 HB3 -0.01 -0.07 -0.02 -0.04 2.70 2.56 3iceA1 SER 70 H -0.06 0.25 -0.47 -0.55 8.46 7.63 3iceA1 SER 70 HA -0.06 0.28 0.93 -0.75 4.49 4.88 3iceA1 SER 70 HB2 -0.02 -0.01 -0.10 -0.04 3.95 3.78 3iceA1 SER 70 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.84 3iceA1 SER 71 H -0.19 0.61 -0.13 -0.55 8.46 8.21 3iceA1 SER 71 HA -0.30 0.05 0.35 -0.75 4.49 3.84 3iceA1 SER 71 HB2 -0.05 0.09 0.03 -0.04 3.95 3.98 3iceA1 SER 71 HB3 -0.06 0.01 0.17 -0.04 3.93 4.00 3iceA1 TYR 72 H -0.21 0.15 -0.36 -0.55 8.29 7.33 3iceA1 TYR 72 HA -0.01 -0.09 0.01 -0.75 4.56 3.72 3iceA1 TYR 72 HB2 -0.01 0.35 0.14 -0.04 3.06 3.50 3iceA1 TYR 72 HB3 -0.01 -0.06 0.07 -0.04 2.98 2.93 3iceA1 TYR 72 HD2 -0.00 0.08 -0.37 -0.04 7.15 6.82 3iceA1 TYR 72 HE2 -0.00 -0.04 -0.08 -0.04 6.85 6.69 3iceA1 LEU 73 H 0.01 0.21 -0.27 -0.55 8.37 7.78 3iceA1 LEU 73 HA 0.00 0.19 0.75 -0.75 4.35 4.54 3iceA1 LEU 73 HB2 -0.02 0.33 0.08 -0.04 1.64 1.99 3iceA1 LEU 73 HB3 -0.03 -0.15 0.09 -0.04 1.64 1.50 3iceA1 LEU 73 HG -0.02 -0.09 0.01 -0.04 1.64 1.50 3iceA1 LEU 73 HD13 0.01 0.04 -0.32 -0.04 0.93 0.62 3iceA1 LEU 73 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 3iceA1 ALA 74 H -0.06 0.13 0.08 -0.55 8.40 8.00 3iceA1 ALA 74 HA -0.18 0.00 0.32 -0.75 4.34 3.73 3iceA1 ALA 74 HB3 -0.12 0.01 0.06 -0.04 1.41 1.32 3iceA1 GLY 75 H -0.16 0.14 0.25 -0.55 8.43 8.12 3iceA1 GLY 75 HA2 -0.04 0.27 0.90 -0.51 4.01 4.63 3iceA1 GLY 75 HA3 -0.04 -0.02 0.35 -0.51 4.01 3.79 3iceA1 PRO 76 HA -0.04 0.10 0.44 -0.51 4.44 4.44 3iceA1 PRO 76 HB2 0.16 0.03 -0.02 -0.04 2.28 2.41 3iceA1 PRO 76 HB3 0.13 0.04 0.11 -0.04 2.02 2.26 3iceA1 PRO 76 HG2 0.07 0.03 0.06 -0.04 2.03 2.16 3iceA1 PRO 76 HG3 0.04 0.06 0.04 -0.04 2.03 2.13 3iceA1 PRO 76 HD2 0.05 0.09 0.17 -0.04 3.68 3.95 3iceA1 PRO 76 HD3 -0.00 0.24 0.23 -0.04 3.65 4.08 3iceA1 ASP 77 H 0.05 -0.03 -0.68 -0.55 8.40 7.20 3iceA1 ASP 77 HA 0.32 0.22 0.84 -0.75 4.63 5.26 3iceA1 ASP 77 HB2 0.17 -0.01 0.00 -0.04 2.71 2.83 3iceA1 ASP 77 HB3 0.36 0.02 0.11 -0.04 2.70 3.16 3iceA1 ASP 78 H -0.09 0.27 -0.24 -0.55 8.40 7.80 3iceA1 ASP 78 HA 0.11 0.21 0.39 -0.75 4.63 4.59 3iceA1 ASP 78 HB2 -0.20 0.02 -0.08 -0.04 2.71 2.41 3iceA1 ASP 78 HB3 0.16 -0.20 -0.03 -0.04 2.70 2.59 3iceA1 ILE 79 H 0.25 0.05 0.08 -0.55 8.25 8.07 3iceA1 ILE 79 HA 0.34 0.26 0.77 -0.75 4.18 4.79 3iceA1 ILE 79 HB 0.14 -0.03 -0.08 -0.04 1.89 1.89 3iceA1 ILE 79 HG12 0.27 -0.02 -0.32 -0.04 1.49 1.38 3iceA1 ILE 79 HG13 0.22 0.08 -0.48 -0.04 1.21 0.98 3iceA1 ILE 79 HG23 0.15 0.02 -0.42 -0.04 0.93 0.64 3iceA1 ILE 79 HD13 0.08 -0.01 -0.23 -0.04 0.88 0.67 3iceA1 TYR 80 H 0.39 0.54 0.06 -0.55 8.29 8.73 3iceA1 TYR 80 HA -0.34 0.07 0.43 -0.75 4.56 3.97 3iceA1 TYR 80 HB2 0.07 0.01 0.10 -0.04 3.06 3.21 3iceA1 TYR 80 HB3 0.06 0.03 0.18 -0.04 2.98 3.21 3iceA1 TYR 80 HD2 -0.08 -0.03 -0.15 -0.04 7.15 6.85 3iceA1 TYR 80 HE2 -0.33 -0.04 -0.08 -0.04 6.85 6.36 3iceA1 VAL 81 H -0.79 0.41 0.20 -0.55 8.24 7.51 3iceA1 VAL 81 HA -0.13 0.14 0.90 -0.75 4.13 4.28 3iceA1 VAL 81 HB -0.21 -0.07 -0.06 -0.04 2.12 1.73 3iceA1 VAL 81 HG13 -0.05 0.02 -0.27 -0.04 0.97 0.62 3iceA1 VAL 81 HG23 -0.05 0.06 -0.38 -0.04 0.95 0.53 3iceA1 SER 82 H -0.03 0.22 0.06 -0.55 8.46 8.16 3iceA1 SER 82 HA -0.02 0.12 0.35 -0.75 4.49 4.19 3iceA1 SER 82 HB2 0.11 0.02 0.11 -0.04 3.95 4.16 3iceA1 SER 82 HB3 0.17 0.16 0.13 -0.04 3.93 4.35 3iceA1 PRO 83 HA 0.02 0.20 0.46 -0.51 4.44 4.60 3iceA1 PRO 83 HB2 0.05 0.01 -0.03 -0.04 2.28 2.27 3iceA1 PRO 83 HB3 0.07 0.14 -0.03 -0.04 2.02 2.15 3iceA1 PRO 83 HG2 0.08 0.06 0.06 -0.04 2.03 2.19 3iceA1 PRO 83 HG3 0.17 0.02 0.00 -0.04 2.03 2.18 3iceA1 PRO 83 HD2 0.09 0.06 0.21 -0.04 3.68 4.00 3iceA1 PRO 83 HD3 0.03 0.15 0.21 -0.04 3.65 4.00 3iceA1 SER 84 H 0.04 0.07 -0.36 -0.55 8.46 7.66 3iceA1 SER 84 HA 0.01 0.12 0.38 -0.75 4.49 4.24 3iceA1 SER 84 HB2 0.04 -0.02 0.01 -0.04 3.95 3.94 3iceA1 SER 84 HB3 0.01 0.06 -0.02 -0.04 3.93 3.94 3iceA1 GLN 85 H 0.05 0.12 -0.15 -0.55 8.47 7.94 3iceA1 GLN 85 HA 0.13 0.04 0.39 -0.75 4.36 4.17 3iceA1 GLN 85 HB2 0.06 0.13 0.02 -0.04 2.15 2.32 3iceA1 GLN 85 HB3 0.16 0.01 -0.08 -0.04 2.02 2.06 3iceA1 GLN 85 HG2 0.18 0.01 -0.00 -0.04 2.40 2.55 3iceA1 GLN 85 HG3 0.10 -0.06 0.03 -0.04 2.39 2.42 3iceA1 GLN 85 HE21 0.10 0.23 0.09 -0.04 6.97 7.35 3iceA1 GLN 85 HE22 0.09 -0.01 0.04 -0.04 7.69 7.77 3iceA1 ILE 86 H 0.04 0.34 -0.46 -0.55 8.25 7.62 3iceA1 ILE 86 HA 0.08 -0.02 0.47 -0.75 4.18 3.96 3iceA1 ILE 86 HB 0.01 0.22 0.15 -0.04 1.89 2.23 3iceA1 ILE 86 HG12 -0.01 -0.05 -0.16 -0.04 1.49 1.23 3iceA1 ILE 86 HG13 -0.01 -0.00 -0.16 -0.04 1.21 0.99 3iceA1 ILE 86 HG23 0.01 0.03 -0.18 -0.04 0.93 0.74 3iceA1 ILE 86 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.72 3iceA1 ARG 87 H 0.02 0.49 0.02 -0.55 8.46 8.43 3iceA1 ARG 87 HA 0.01 0.07 0.44 -0.75 4.34 4.11 3iceA1 ARG 87 HB2 -0.00 -0.01 0.10 -0.04 1.90 1.95 3iceA1 ARG 87 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 3iceA1 ARG 87 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 3iceA1 ARG 87 HG3 0.02 0.38 0.11 -0.04 1.67 2.13 3iceA1 ARG 87 HD2 0.01 -0.07 -0.06 -0.04 3.22 3.05 3iceA1 ARG 87 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 3iceA1 ARG 88 H -0.02 0.30 -0.47 -0.55 8.46 7.72 3iceA1 ARG 88 HA -0.17 0.05 0.51 -0.75 4.34 3.98 3iceA1 ARG 88 HB2 -0.17 0.03 0.18 -0.04 1.90 1.90 3iceA1 ARG 88 HB3 -0.80 -0.02 -0.04 -0.04 1.80 0.90 3iceA1 ARG 88 HG2 -0.20 -0.02 -0.01 -0.04 1.67 1.39 3iceA1 ARG 88 HG3 -0.10 0.01 -0.06 -0.04 1.67 1.48 3iceA1 ARG 88 HD2 -0.06 -0.04 -0.08 -0.04 3.22 3.00 3iceA1 ARG 88 HD3 -0.02 -0.09 -0.26 -0.04 3.22 2.81 3iceA1 PHE 89 H 0.09 0.37 0.00 -0.55 8.34 8.26 3iceA1 PHE 89 HA 0.01 0.18 0.65 -0.75 4.62 4.70 3iceA1 PHE 89 HB2 0.01 -0.02 0.04 -0.04 3.15 3.13 3iceA1 PHE 89 HB3 0.02 0.03 0.10 -0.04 3.06 3.17 3iceA1 PHE 89 HD2 0.01 0.29 -0.01 -0.04 7.28 7.54 3iceA1 PHE 89 HE2 0.02 -0.07 -0.08 -0.04 7.38 7.20 3iceA1 PHE 89 HZ 0.02 -0.03 -0.02 -0.04 7.32 7.25 3iceA1 ASN 90 H 0.05 0.13 -0.55 -0.55 8.53 7.62 3iceA1 ASN 90 HA 0.04 0.02 0.30 -0.75 4.76 4.37 3iceA1 ASN 90 HB2 0.06 0.18 -0.01 -0.04 2.88 3.06 3iceA1 ASN 90 HB3 0.03 -0.07 0.16 -0.04 2.79 2.87 3iceA1 ASN 90 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 3iceA1 ASN 90 HD22 0.02 -0.03 0.00 -0.04 7.74 7.69 3iceA1 LEU 91 H 0.11 0.12 -0.10 -0.55 8.37 7.94 3iceA1 LEU 91 HA 0.04 0.10 0.30 -0.75 4.35 4.03 3iceA1 LEU 91 HB2 0.04 -0.10 -0.01 -0.04 1.64 1.53 3iceA1 LEU 91 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.53 3iceA1 LEU 91 HG 0.20 -0.02 -0.07 -0.04 1.64 1.71 3iceA1 LEU 91 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.70 3iceA1 LEU 91 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.78 3iceA1 ARG 92 H -0.02 0.21 0.16 -0.55 8.46 8.25 3iceA1 ARG 92 HA -0.02 0.10 0.68 -0.75 4.34 4.35 3iceA1 ARG 92 HB2 -0.01 0.17 -0.27 -0.04 1.90 1.75 3iceA1 ARG 92 HB3 -0.03 0.05 -0.07 -0.04 1.80 1.71 3iceA1 ARG 92 HG2 -0.03 0.03 0.04 -0.04 1.67 1.67 3iceA1 ARG 92 HG3 -0.02 -0.06 0.11 -0.04 1.67 1.66 3iceA1 ARG 92 HD2 -0.01 -0.05 -0.00 -0.04 3.22 3.12 3iceA1 ARG 92 HD3 -0.00 0.06 -0.03 -0.04 3.22 3.21 3iceA1 THR 93 H -0.04 0.15 0.09 -0.55 8.28 7.93 3iceA1 THR 93 HA -0.05 -0.04 0.24 -0.75 4.39 3.78 3iceA1 THR 93 HB -0.04 0.06 0.05 -0.04 4.32 4.34 3iceA1 THR 93 HG23 -0.04 0.00 0.04 -0.04 1.22 1.18 3iceA1 GLY 94 H -0.09 0.69 0.22 -0.55 8.43 8.70 3iceA1 GLY 94 HA2 -0.16 -0.01 0.21 -0.51 4.01 3.54 3iceA1 GLY 94 HA3 -0.11 0.17 0.35 -0.51 4.01 3.91 3iceA1 ASP 95 H -0.09 0.43 -0.21 -0.55 8.40 7.99 3iceA1 ASP 95 HA -0.14 0.08 0.45 -0.75 4.63 4.26 3iceA1 ASP 95 HB2 -0.07 0.01 0.19 -0.04 2.71 2.80 3iceA1 ASP 95 HB3 -0.09 0.02 -0.05 -0.04 2.70 2.55 3iceA1 THR 96 H -0.20 0.18 0.30 -0.55 8.28 8.01 3iceA1 THR 96 HA -0.13 0.21 0.82 -0.75 4.39 4.54 3iceA1 THR 96 HB -0.26 -0.03 0.04 -0.04 4.32 4.02 3iceA1 THR 96 HG23 -0.19 0.03 -0.00 -0.04 1.22 1.01 3iceA1 ILE 97 H -0.07 0.47 0.35 -0.55 8.25 8.45 3iceA1 ILE 97 HA -0.07 0.18 0.90 -0.75 4.18 4.43 3iceA1 ILE 97 HB -0.04 -0.03 -0.10 -0.04 1.89 1.68 3iceA1 ILE 97 HG12 -0.09 0.14 -0.44 -0.04 1.49 1.05 3iceA1 ILE 97 HG13 -0.08 0.07 -0.77 -0.04 1.21 0.39 3iceA1 ILE 97 HG23 -0.11 0.02 -0.03 -0.04 0.93 0.77 3iceA1 ILE 97 HD13 -0.06 -0.02 -0.16 -0.04 0.88 0.60 3iceA1 SER 98 H -0.02 0.30 0.31 -0.55 8.46 8.51 3iceA1 SER 98 HA 0.05 0.34 1.06 -0.75 4.49 5.18 3iceA1 SER 98 HB2 0.04 0.00 0.19 -0.04 3.95 4.14 3iceA1 SER 98 HB3 0.05 0.03 0.10 -0.04 3.93 4.07 3iceA1 GLY 99 H 0.19 0.31 0.29 -0.55 8.43 8.67 3iceA1 GLY 99 HA2 0.21 -0.02 0.34 -0.51 4.01 4.03 3iceA1 GLY 99 HA3 0.09 0.31 0.69 -0.51 4.01 4.59 3iceA1 LYS 100 H 0.09 0.24 0.29 -0.55 8.42 8.49 3iceA1 LYS 100 HA -0.45 0.32 0.93 -0.75 4.32 4.37 3iceA1 LYS 100 HB2 -0.42 -0.04 0.15 -0.04 1.87 1.52 3iceA1 LYS 100 HB3 -0.12 -0.08 0.18 -0.04 1.79 1.74 3iceA1 LYS 100 HG2 -0.23 0.20 0.18 -0.04 1.46 1.57 3iceA1 LYS 100 HG3 -0.63 -0.02 0.27 -0.04 1.46 1.04 3iceA1 LYS 100 HD2 -0.24 -0.04 0.06 -0.04 1.69 1.44 3iceA1 LYS 100 HD3 -0.12 -0.02 0.04 -0.04 1.68 1.54 3iceA1 LYS 100 HE2 -0.12 0.14 0.10 -0.04 2.99 3.07 3iceA1 LYS 100 HE3 -0.21 -0.19 0.12 -0.04 2.99 2.67 3iceA1 ILE 101 H -0.22 0.42 0.34 -0.55 8.25 8.24 3iceA1 ILE 101 HA -0.00 0.01 1.11 -0.75 4.18 4.55 3iceA1 ILE 101 HB 0.04 -0.04 0.11 -0.04 1.89 1.96 3iceA1 ILE 101 HG12 -0.21 0.05 -0.11 -0.04 1.49 1.19 3iceA1 ILE 101 HG13 -0.27 0.02 -0.29 -0.04 1.21 0.63 3iceA1 ILE 101 HG23 0.02 -0.02 -0.35 -0.04 0.93 0.53 3iceA1 ILE 101 HD13 -0.33 -0.02 -0.21 -0.04 0.88 0.28 3iceA1 ARG 102 H 0.10 0.33 0.25 -0.55 8.46 8.58 3iceA1 ARG 102 HA 0.04 0.17 0.76 -0.75 4.34 4.56 3iceA1 ARG 102 HB2 0.05 0.08 0.03 -0.04 1.90 2.02 3iceA1 ARG 102 HB3 0.03 -0.00 -0.14 -0.04 1.80 1.64 3iceA1 ARG 102 HG2 0.06 -0.02 -0.08 -0.04 1.67 1.58 3iceA1 ARG 102 HG3 0.11 -0.09 0.12 -0.04 1.67 1.76 3iceA1 ARG 102 HD2 0.04 0.16 -0.13 -0.04 3.22 3.25 3iceA1 ARG 102 HD3 0.03 -0.04 -0.08 -0.04 3.22 3.09 3iceA1 PRO 103 HA 0.63 0.01 0.41 -0.51 4.44 4.99 3iceA1 PRO 103 HB2 0.14 0.06 -0.04 -0.04 2.28 2.40 3iceA1 PRO 103 HB3 0.29 0.03 0.07 -0.04 2.02 2.38 3iceA1 PRO 103 HG2 0.17 0.05 0.05 -0.04 2.03 2.26 3iceA1 PRO 103 HG3 0.36 0.00 -0.04 -0.04 2.03 2.31 3iceA1 PRO 103 HD2 0.10 0.13 0.17 -0.04 3.68 4.04 3iceA1 PRO 103 HD3 0.09 0.12 0.12 -0.04 3.65 3.93 3iceA1 PRO 104 HA -0.03 0.09 0.40 -0.51 4.44 4.38 3iceA1 PRO 104 HB2 -0.16 0.05 -0.28 -0.04 2.28 1.85 3iceA1 PRO 104 HB3 -0.13 0.19 -0.21 -0.04 2.02 1.83 3iceA1 PRO 104 HG2 -0.27 0.02 -0.18 -0.04 2.03 1.56 3iceA1 PRO 104 HG3 -0.43 0.03 -0.35 -0.04 2.03 1.24 3iceA1 PRO 104 HD2 -0.25 0.07 0.11 -0.04 3.68 3.57 3iceA1 PRO 104 HD3 -0.55 0.04 0.05 -0.04 3.65 3.16 3iceA1 LYS 105 H -0.07 0.21 0.08 -0.55 8.42 8.08 3iceA1 LYS 105 HA -0.05 0.13 0.73 -0.75 4.32 4.38 3iceA1 LYS 105 HB2 -0.04 0.04 -0.03 -0.04 1.87 1.80 3iceA1 LYS 105 HB3 -0.03 -0.06 0.06 -0.04 1.79 1.72 3iceA1 LYS 105 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 3iceA1 LYS 105 HG3 -0.01 0.14 -0.40 -0.04 1.46 1.14 3iceA1 LYS 105 HD2 -0.00 0.05 -0.10 -0.04 1.69 1.59 3iceA1 LYS 105 HD3 -0.02 -0.04 -0.10 -0.04 1.68 1.48 3iceA1 LYS 105 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.87 3iceA1 LYS 105 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.85 3iceA1 GLU 106 H -0.05 0.09 0.10 -0.55 8.60 8.19 3iceA1 GLU 106 HA -0.08 0.03 0.29 -0.75 4.29 3.77 3iceA1 GLU 106 HB2 -0.05 0.02 0.13 -0.04 2.09 2.15 3iceA1 GLU 106 HB3 -0.04 0.00 0.09 -0.04 1.99 2.00 3iceA1 GLU 106 HG2 -0.04 0.01 -0.11 -0.04 2.34 2.15 3iceA1 GLU 106 HG3 -0.06 -0.10 0.01 -0.04 2.34 2.15 3iceA1 GLY 107 H -0.08 0.08 0.19 -0.55 8.43 8.07 3iceA1 GLY 107 HA2 -0.08 -0.04 0.34 -0.51 4.01 3.72 3iceA1 GLY 107 HA3 -0.07 0.14 0.77 -0.51 4.01 4.34 3iceA1 GLU 108 H -0.12 0.09 0.04 -0.55 8.60 8.06 3iceA1 GLU 108 HA -0.15 0.08 0.82 -0.75 4.29 4.29 3iceA1 GLU 108 HB2 -0.13 0.01 -0.05 -0.04 2.09 1.88 3iceA1 GLU 108 HB3 -0.13 0.04 -0.02 -0.04 1.99 1.83 3iceA1 GLU 108 HG2 -0.10 0.10 -0.66 -0.04 2.34 1.64 3iceA1 GLU 108 HG3 -0.09 -0.42 0.01 -0.04 2.34 1.81 3iceA1 ARG 109 H -0.25 0.10 0.13 -0.55 8.46 7.88 3iceA1 ARG 109 HA -0.40 0.16 0.82 -0.75 4.34 4.17 3iceA1 ARG 109 HB2 -0.64 -0.03 0.11 -0.04 1.90 1.29 3iceA1 ARG 109 HB3 -1.79 0.04 -0.04 -0.04 1.80 -0.03 3iceA1 ARG 109 HG2 -0.31 0.03 -0.02 -0.04 1.67 1.33 3iceA1 ARG 109 HG3 -0.23 -0.04 -0.12 -0.04 1.67 1.24 3iceA1 ARG 109 HD2 -0.26 0.02 -0.04 -0.04 3.22 2.90 3iceA1 ARG 109 HD3 -0.11 -0.01 -0.04 -0.04 3.22 3.02 3iceA1 TYR 110 H -0.19 0.05 0.15 -0.55 8.29 7.75 3iceA1 TYR 110 HA -0.20 0.25 0.93 -0.75 4.56 4.79 3iceA1 TYR 110 HB2 0.24 -0.01 -0.09 -0.04 3.06 3.17 3iceA1 TYR 110 HB3 0.11 0.14 0.03 -0.04 2.98 3.22 3iceA1 TYR 110 HD2 0.22 0.19 -0.06 -0.04 7.15 7.46 3iceA1 TYR 110 HE2 0.07 -0.02 -0.06 -0.04 6.85 6.81 3iceA1 PHE 111 H 0.15 0.18 0.11 -0.55 8.34 8.22 3iceA1 PHE 111 HA 0.09 0.12 0.33 -0.75 4.62 4.41 3iceA1 PHE 111 HB2 0.16 0.09 -0.02 -0.04 3.15 3.35 3iceA1 PHE 111 HB3 0.11 -0.08 0.00 -0.04 3.06 3.05 3iceA1 PHE 111 HD2 0.15 0.11 -0.14 -0.04 7.28 7.36 3iceA1 PHE 111 HE2 0.32 -0.00 -0.02 -0.04 7.38 7.64 3iceA1 PHE 111 HZ 0.35 0.00 0.00 -0.04 7.32 7.63 3iceA1 ALA 112 H 0.31 0.24 0.17 -0.55 8.40 8.58 3iceA1 ALA 112 HA 0.27 0.10 0.84 -0.75 4.34 4.79 3iceA1 ALA 112 HB3 0.13 0.03 -0.07 -0.04 1.41 1.46 3iceA1 LEU 113 H 0.17 0.57 0.08 -0.55 8.37 8.64 3iceA1 LEU 113 HA 0.07 0.03 0.38 -0.75 4.35 4.08 3iceA1 LEU 113 HB2 0.07 0.02 -0.10 -0.04 1.64 1.59 3iceA1 LEU 113 HB3 0.07 -0.04 0.12 -0.04 1.64 1.75 3iceA1 LEU 113 HG 0.06 0.02 -0.65 -0.04 1.64 1.02 3iceA1 LEU 113 HD13 0.04 0.03 -0.36 -0.04 0.93 0.60 3iceA1 LEU 113 HD23 0.02 -0.03 -0.21 -0.04 0.89 0.63 3iceA1 LEU 114 H 0.03 0.57 0.51 -0.55 8.37 8.93 3iceA1 LEU 114 HA 0.05 0.06 0.56 -0.75 4.35 4.26 3iceA1 LEU 114 HB2 0.00 -0.06 -0.11 -0.04 1.64 1.43 3iceA1 LEU 114 HB3 -0.00 -0.09 0.01 -0.04 1.64 1.52 3iceA1 LEU 114 HG 0.03 -0.02 -0.04 -0.04 1.64 1.56 3iceA1 LEU 114 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 3iceA1 LEU 114 HD23 0.02 -0.02 -0.15 -0.04 0.89 0.70 3iceA1 LYS 115 H 0.03 0.34 0.23 -0.55 8.42 8.47 3iceA1 LYS 115 HA 0.08 0.17 0.96 -0.75 4.32 4.77 3iceA1 LYS 115 HB2 0.05 -0.07 0.04 -0.04 1.87 1.85 3iceA1 LYS 115 HB3 0.07 0.10 -0.01 -0.04 1.79 1.91 3iceA1 LYS 115 HG2 0.08 0.01 0.07 -0.04 1.46 1.58 3iceA1 LYS 115 HG3 0.07 0.12 0.02 -0.04 1.46 1.63 3iceA1 LYS 115 HD2 0.04 -0.00 -0.07 -0.04 1.69 1.62 3iceA1 LYS 115 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 3iceA1 LYS 115 HE2 0.06 0.01 0.01 -0.04 2.99 3.04 3iceA1 LYS 115 HE3 0.05 -0.00 -0.00 -0.04 2.99 2.99 3iceA1 VAL 116 H 0.07 0.11 0.13 -0.55 8.24 8.00 3iceA1 VAL 116 HA -0.02 0.18 0.51 -0.75 4.13 4.05 3iceA1 VAL 116 HB -0.19 -0.01 0.05 -0.04 2.12 1.93 3iceA1 VAL 116 HG13 -0.13 0.00 -0.04 -0.04 0.97 0.75 3iceA1 VAL 116 HG23 -0.34 0.02 -0.16 -0.04 0.95 0.43 3iceA1 ASN 117 H -0.03 0.48 0.17 -0.55 8.53 8.61 3iceA1 ASN 117 HA 0.02 0.20 0.95 -0.75 4.76 5.17 3iceA1 ASN 117 HB2 0.02 -0.14 -0.07 -0.04 2.88 2.65 3iceA1 ASN 117 HB3 -0.01 0.02 0.02 -0.04 2.79 2.79 3iceA1 ASN 117 HD21 0.17 -0.01 -0.09 -0.04 7.03 7.06 3iceA1 ASN 117 HD22 -0.10 -0.00 -0.07 -0.04 7.74 7.53 3iceA1 GLU 118 H -0.00 0.09 0.17 -0.55 8.60 8.32 3iceA1 GLU 118 HA -0.01 0.36 0.91 -0.75 4.29 4.79 3iceA1 GLU 118 HB2 0.04 -0.05 -0.01 -0.04 2.09 2.02 3iceA1 GLU 118 HB3 0.11 -0.10 -0.06 -0.04 1.99 1.89 3iceA1 GLU 118 HG2 0.04 0.03 -0.32 -0.04 2.34 2.05 3iceA1 GLU 118 HG3 0.02 -0.00 -0.31 -0.04 2.34 2.01 3iceA1 VAL 119 H -0.03 0.81 0.26 -0.55 8.24 8.73 3iceA1 VAL 119 HA -0.07 0.16 0.97 -0.75 4.13 4.44 3iceA1 VAL 119 HB -0.06 -0.01 0.04 -0.04 2.12 2.05 3iceA1 VAL 119 HG13 0.06 0.03 -0.21 -0.04 0.97 0.81 3iceA1 VAL 119 HG23 -0.24 -0.01 -0.05 -0.04 0.95 0.61 3iceA1 ASN 120 H -0.13 0.56 0.17 -0.55 8.53 8.59 3iceA1 ASN 120 HA -0.32 -0.04 0.32 -0.75 4.76 3.96 3iceA1 ASN 120 HB2 0.26 0.18 -0.21 -0.04 2.88 3.06 3iceA1 ASN 120 HB3 -0.35 0.07 0.15 -0.04 2.79 2.62 3iceA1 ASN 120 HD21 -0.24 -0.06 -0.08 -0.04 7.03 6.61 3iceA1 ASN 120 HD22 -0.65 0.12 -0.12 -0.04 7.74 7.05 3iceA1 PHE 121 H -0.02 0.01 -0.42 -0.55 8.34 7.35 3iceA1 PHE 121 HA 0.00 -0.09 0.14 -0.75 4.62 3.92 3iceA1 PHE 121 HB2 0.07 0.35 -0.12 -0.04 3.15 3.41 3iceA1 PHE 121 HB3 0.01 -0.02 0.18 -0.04 3.06 3.20 3iceA1 PHE 121 HD2 0.01 0.03 -0.06 -0.04 7.28 7.22 3iceA1 PHE 121 HE2 0.00 -0.00 -0.05 -0.04 7.38 7.28 3iceA1 PHE 121 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.22 3iceA1 ASP 122 H 0.09 0.15 -0.44 -0.55 8.40 7.65 3iceA1 ASP 122 HA -0.00 0.09 0.51 -0.75 4.63 4.48 3iceA1 ASP 122 HB2 -0.23 0.21 -0.33 -0.04 2.71 2.32 3iceA1 ASP 122 HB3 -0.27 0.05 -0.12 -0.04 2.70 2.31 3iceA1 LYS 123 H -0.04 0.16 0.14 -0.55 8.42 8.13 3iceA1 LYS 123 HA -0.01 0.23 0.62 -0.75 4.32 4.41 3iceA1 LYS 123 HB2 -0.00 -0.06 0.20 -0.04 1.87 1.96 3iceA1 LYS 123 HB3 0.02 -0.02 0.12 -0.04 1.79 1.86 3iceA1 LYS 123 HG2 0.00 0.05 0.06 -0.04 1.46 1.53 3iceA1 LYS 123 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.47 3iceA1 LYS 123 HD2 -0.01 0.02 0.08 -0.04 1.69 1.74 3iceA1 LYS 123 HD3 0.00 -0.02 0.05 -0.04 1.68 1.68 3iceA1 LYS 123 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 3iceA1 LYS 123 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 3iceA1 PRO 124 HA -0.05 0.10 0.36 -0.51 4.44 4.34 3iceA1 PRO 124 HB2 0.09 0.01 -0.01 -0.04 2.28 2.32 3iceA1 PRO 124 HB3 -1.21 0.03 0.04 -0.04 2.02 0.85 3iceA1 PRO 124 HG2 -0.23 0.05 -0.07 -0.04 2.03 1.74 3iceA1 PRO 124 HG3 -0.31 -0.07 -0.10 -0.04 2.03 1.51 3iceA1 PRO 124 HD2 -0.01 0.04 0.29 -0.04 3.68 3.96 3iceA1 PRO 124 HD3 -0.06 0.28 0.55 -0.04 3.65 4.38 3iceA1 GLU 125 H 0.12 0.05 -0.28 -0.55 8.60 7.95 3iceA1 GLU 125 HA 0.17 0.11 0.39 -0.75 4.29 4.20 3iceA1 GLU 125 HB2 0.06 -0.07 0.07 -0.04 2.09 2.11 3iceA1 GLU 125 HB3 0.06 0.05 -0.01 -0.04 1.99 2.05 3iceA1 GLU 125 HG2 0.07 0.01 0.02 -0.04 2.34 2.40 3iceA1 GLU 125 HG3 0.15 0.03 0.01 -0.04 2.34 2.48 3iceA1 ASN 126 H 0.04 0.08 -0.11 -0.55 8.53 7.98 3iceA1 ASN 126 HA 0.02 0.06 0.37 -0.75 4.76 4.45 3iceA1 ASN 126 HB2 -0.04 0.10 0.05 -0.04 2.88 2.96 3iceA1 ASN 126 HB3 -0.02 0.03 0.06 -0.04 2.79 2.81 3iceA1 ASN 126 HD21 0.01 -0.02 0.01 -0.04 7.03 6.98 3iceA1 ASN 126 HD22 0.01 0.05 -0.03 -0.04 7.74 7.73 3iceA1 ALA 127 H 0.04 0.27 -0.31 -0.55 8.40 7.86 3iceA1 ALA 127 HA 0.04 0.05 0.25 -0.75 4.34 3.93 3iceA1 ALA 127 HB3 0.16 0.03 -0.05 -0.04 1.41 1.51 3iceA1 ARG 128 H 0.11 0.27 -0.13 -0.55 8.46 8.15 3iceA1 ARG 128 HA 0.07 0.11 0.44 -0.75 4.34 4.21 3iceA1 ARG 128 HB2 0.11 0.13 0.08 -0.04 1.90 2.17 3iceA1 ARG 128 HB3 0.07 -0.01 0.02 -0.04 1.80 1.83 3iceA1 ARG 128 HG2 0.03 -0.05 -0.06 -0.04 1.67 1.54 3iceA1 ARG 128 HG3 0.03 -0.02 0.06 -0.04 1.67 1.70 3iceA1 ARG 128 HD2 0.07 0.31 -0.12 -0.04 3.22 3.45 3iceA1 ARG 128 HD3 0.03 -0.11 -0.06 -0.04 3.22 3.04 3iceA1 ASN 129 H 0.05 0.16 -0.63 -0.55 8.53 7.56 3iceA1 ASN 129 HA 0.02 -0.01 0.52 -0.75 4.76 4.53 3iceA1 ASN 129 HB2 0.02 0.59 0.26 -0.04 2.88 3.71 3iceA1 ASN 129 HB3 0.01 -0.11 -0.01 -0.04 2.79 2.64 3iceA1 ASN 129 HD21 0.01 -0.08 -0.01 -0.04 7.03 6.90 3iceA1 ASN 129 HD22 0.01 0.03 0.05 -0.04 7.74 7.80 3iceA1 LYS 130 H 0.03 0.20 -0.06 -0.55 8.42 8.04 3iceA1 LYS 130 HA 0.01 -0.04 0.45 -0.75 4.32 3.99 3iceA1 LYS 130 HB2 0.06 0.11 0.10 -0.04 1.87 2.10 3iceA1 LYS 130 HB3 0.04 0.12 0.06 -0.04 1.79 1.97 3iceA1 LYS 130 HG2 0.01 -0.06 0.09 -0.04 1.46 1.46 3iceA1 LYS 130 HG3 0.00 -0.09 0.03 -0.04 1.46 1.37 3iceA1 LYS 130 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.57 3iceA1 LYS 130 HD3 0.06 0.28 0.09 -0.04 1.68 2.07 3iceA1 LYS 130 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 3iceA1 LYS 130 HE3 -0.02 -0.09 -0.01 -0.04 2.99 2.83 3iceA1 ILE 131 H 0.00 0.07 0.15 -0.55 8.25 7.93 3iceA1 ILE 131 HA 0.01 0.13 0.58 -0.75 4.18 4.15 3iceA1 ILE 131 HB -0.01 -0.06 0.12 -0.04 1.89 1.90 3iceA1 ILE 131 HG12 -0.00 -0.08 0.04 -0.04 1.49 1.40 3iceA1 ILE 131 HG13 -0.00 0.01 0.02 -0.04 1.21 1.20 3iceA1 ILE 131 HG23 -0.04 0.12 -0.17 -0.04 0.93 0.80 3iceA1 ILE 131 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 3iceA1 LEU 132 H 0.02 0.06 0.14 -0.55 8.37 8.04 3iceA1 LEU 132 HA 0.05 0.16 0.38 -0.75 4.35 4.18 3iceA1 LEU 132 HB2 0.03 -0.06 0.07 -0.04 1.64 1.65 3iceA1 LEU 132 HB3 0.06 -0.16 0.11 -0.04 1.64 1.60 3iceA1 LEU 132 HG 0.03 0.09 0.08 -0.04 1.64 1.80 3iceA1 LEU 132 HD13 0.02 -0.01 0.02 -0.04 0.93 0.93 3iceA1 LEU 132 HD23 0.03 0.03 0.02 -0.04 0.89 0.94 3iceA1 PHE 133 H 0.17 0.13 0.15 -0.55 8.34 8.24 3iceA1 PHE 133 HA -0.03 0.20 0.40 -0.75 4.62 4.43 3iceA1 PHE 133 HB2 -0.05 0.07 0.09 -0.04 3.15 3.22 3iceA1 PHE 133 HB3 -0.04 -0.08 0.09 -0.04 3.06 2.99 3iceA1 PHE 133 HD2 -0.06 0.17 -0.21 -0.04 7.28 7.14 3iceA1 PHE 133 HE2 -0.07 0.02 -0.05 -0.04 7.38 7.23 3iceA1 PHE 133 HZ -0.09 0.08 -0.03 -0.04 7.32 7.23 3iceA1 GLU 134 H 0.16 0.03 -0.03 -0.55 8.60 8.21 3iceA1 GLU 134 HA 0.19 0.16 0.28 -0.75 4.29 4.16 3iceA1 GLU 134 HB2 0.05 -0.05 -0.00 -0.04 2.09 2.05 3iceA1 GLU 134 HB3 0.05 0.03 0.05 -0.04 1.99 2.08 3iceA1 GLU 134 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 3iceA1 GLU 134 HG3 0.04 0.09 0.01 -0.04 2.34 2.43 3iceA1 ASN 135 H 0.04 0.03 -0.68 -0.55 8.53 7.37 3iceA1 ASN 135 HA 0.01 0.09 0.56 -0.75 4.76 4.66 3iceA1 ASN 135 HB2 -0.01 0.10 -0.11 -0.04 2.88 2.82 3iceA1 ASN 135 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.75 3iceA1 ASN 135 HD21 0.02 -0.02 -0.09 -0.04 7.03 6.90 3iceA1 ASN 135 HD22 0.02 0.08 -0.37 -0.04 7.74 7.43 3iceA1 LEU 136 H -0.06 0.29 -0.31 -0.55 8.37 7.75 3iceA1 LEU 136 HA -0.09 -0.09 0.29 -0.75 4.35 3.71 3iceA1 LEU 136 HB2 -0.26 0.15 0.01 -0.04 1.64 1.51 3iceA1 LEU 136 HB3 -0.21 -0.13 0.04 -0.04 1.64 1.30 3iceA1 LEU 136 HG -0.22 0.14 0.20 -0.04 1.64 1.72 3iceA1 LEU 136 HD13 -0.76 0.00 -0.00 -0.04 0.93 0.13 3iceA1 LEU 136 HD23 -0.13 -0.04 0.04 -0.04 0.89 0.72 3iceA1 THR 137 H -0.08 -0.03 0.22 -0.55 8.28 7.84 3iceA1 THR 137 HA -0.05 0.31 1.01 -0.75 4.39 4.91 3iceA1 THR 137 HB -0.05 -0.16 0.21 -0.04 4.32 4.28 3iceA1 THR 137 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.09 3iceA1 PRO 138 HA -0.08 0.46 0.86 -0.51 4.44 5.16 3iceA1 PRO 138 HB2 -0.09 -0.02 0.00 -0.04 2.28 2.13 3iceA1 PRO 138 HB3 -0.07 0.02 0.10 -0.04 2.02 2.02 3iceA1 PRO 138 HG2 -0.04 0.00 0.07 -0.04 2.03 2.01 3iceA1 PRO 138 HG3 -0.04 0.10 -0.04 -0.04 2.03 2.01 3iceA1 PRO 138 HD2 -0.05 0.01 0.25 -0.04 3.68 3.86 3iceA1 PRO 138 HD3 -0.04 0.39 0.25 -0.04 3.65 4.20 3iceA1 LEU 139 H -0.08 0.55 0.32 -0.55 8.37 8.62 3iceA1 LEU 139 HA -0.10 0.11 0.80 -0.75 4.35 4.41 3iceA1 LEU 139 HB2 -0.03 0.08 -0.13 -0.04 1.64 1.53 3iceA1 LEU 139 HB3 -0.00 -0.07 0.09 -0.04 1.64 1.62 3iceA1 LEU 139 HG -0.05 -0.00 -0.41 -0.04 1.64 1.14 3iceA1 LEU 139 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3iceA1 LEU 139 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 3iceA1 HIS 140 H 0.04 0.05 0.11 -0.55 8.41 8.06 3iceA1 HIS 140 HA -0.02 0.09 0.60 -0.75 4.63 4.54 3iceA1 HIS 140 HB2 -0.01 -0.05 0.09 -0.04 3.26 3.26 3iceA1 HIS 140 HB3 -0.01 0.11 0.03 -0.04 3.20 3.29 3iceA1 HIS 140 HD2 -0.00 0.06 -0.00 -0.04 6.97 6.98 3iceA1 HIS 140 HE1 -0.00 -0.03 -0.00 -0.04 7.75 7.67 3iceA1 ALA 141 H 0.07 0.07 0.04 -0.55 8.40 8.03 3iceA1 ALA 141 HA 0.00 0.23 0.27 -0.75 4.34 4.08 3iceA1 ALA 141 HB3 0.01 -0.04 -0.19 -0.04 1.41 1.15 3iceA1 ASN 142 H -0.00 0.05 0.18 -0.55 8.53 8.21 3iceA1 ASN 142 HA 0.01 0.26 0.92 -0.75 4.76 5.20 3iceA1 ASN 142 HB2 -0.01 -0.04 0.16 -0.04 2.88 2.95 3iceA1 ASN 142 HB3 -0.00 -0.05 -0.01 -0.04 2.79 2.69 3iceA1 ASN 142 HD21 0.01 -0.09 -0.01 -0.04 7.03 6.90 3iceA1 ASN 142 HD22 0.01 0.05 0.09 -0.04 7.74 7.85 3iceA1 SER 143 H -0.01 0.02 0.20 -0.55 8.46 8.12 3iceA1 SER 143 HA 0.00 0.13 0.64 -0.75 4.49 4.50 3iceA1 SER 143 HB2 -0.00 0.00 0.09 -0.04 3.95 4.00 3iceA1 SER 143 HB3 -0.02 -0.08 0.16 -0.04 3.93 3.95 3iceA1 ARG 144 H 0.01 0.10 0.21 -0.55 8.46 8.23 3iceA1 ARG 144 HA -0.01 0.16 0.52 -0.75 4.34 4.25 3iceA1 ARG 144 HB2 0.01 0.12 0.13 -0.04 1.90 2.12 3iceA1 ARG 144 HB3 0.02 -0.12 0.13 -0.04 1.80 1.80 3iceA1 ARG 144 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.60 3iceA1 ARG 144 HG3 0.03 -0.10 -0.27 -0.04 1.67 1.28 3iceA1 ARG 144 HD2 0.01 0.07 -0.03 -0.04 3.22 3.23 3iceA1 ARG 144 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 3iceA1 LEU 145 H -0.02 0.72 0.25 -0.55 8.37 8.77 3iceA1 LEU 145 HA -0.13 0.15 0.92 -0.75 4.35 4.53 3iceA1 LEU 145 HB2 -0.08 0.03 0.13 -0.04 1.64 1.68 3iceA1 LEU 145 HB3 -0.25 0.00 0.03 -0.04 1.64 1.39 3iceA1 LEU 145 HG -0.13 -0.00 -0.34 -0.04 1.64 1.13 3iceA1 LEU 145 HD13 -0.21 -0.02 -0.14 -0.04 0.93 0.52 3iceA1 LEU 145 HD23 -0.39 -0.01 -0.46 -0.04 0.89 -0.00 3iceA1 ARG 146 H 0.18 0.14 -0.14 -0.55 8.46 8.09 3iceA1 ARG 146 HA 0.06 0.06 0.24 -0.75 4.34 3.94 3iceA1 ARG 146 HB2 0.07 -0.05 0.05 -0.04 1.90 1.94 3iceA1 ARG 146 HB3 0.08 0.03 0.01 -0.04 1.80 1.88 3iceA1 ARG 146 HG2 0.02 -0.10 -0.07 -0.04 1.67 1.47 3iceA1 ARG 146 HG3 0.03 0.21 -0.20 -0.04 1.67 1.66 3iceA1 ARG 146 HD2 0.00 -0.09 -0.03 -0.04 3.22 3.05 3iceA1 ARG 146 HD3 0.02 0.09 0.02 -0.04 3.22 3.30 3iceA1 GLU 148 HA -0.00 -0.10 0.23 -0.75 4.29 3.66 3iceA1 GLU 148 HB2 0.01 0.06 -0.03 -0.04 2.09 2.09 3iceA1 GLU 148 HB3 0.00 -0.03 -0.05 -0.04 1.99 1.88 3iceA1 GLU 148 HG2 -0.01 -0.14 0.12 -0.04 2.34 2.26 3iceA1 GLU 148 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32 3iceA1 ARG 149 H -0.04 0.12 0.19 -0.55 8.46 8.18 3iceA1 ARG 149 HA -0.06 0.27 0.83 -0.75 4.34 4.62 3iceA1 ARG 149 HB2 -0.15 -0.09 0.06 -0.04 1.90 1.69 3iceA1 ARG 149 HB3 -0.23 -0.09 0.05 -0.04 1.80 1.49 3iceA1 ARG 149 HG2 -0.28 0.02 -0.01 -0.04 1.67 1.36 3iceA1 ARG 149 HG3 -0.08 0.35 -0.23 -0.04 1.67 1.67 3iceA1 ARG 149 HD2 -0.09 0.16 -0.04 -0.04 3.22 3.21 3iceA1 ARG 149 HD3 -0.09 -0.04 -0.13 -0.04 3.22 2.92 3iceA1 GLY 150 H -0.06 0.27 0.11 -0.55 8.43 8.21 3iceA1 GLY 150 HA2 -0.02 0.07 0.44 -0.51 4.01 3.99 3iceA1 GLY 150 HA3 -0.02 0.07 0.36 -0.51 4.01 3.91 3iceA1 ASN 151 H -0.09 0.06 -0.82 -0.55 8.53 7.14 3iceA1 ASN 151 HA -0.05 0.14 0.43 -0.75 4.76 4.53 3iceA1 ASN 151 HB2 -0.11 -0.02 0.06 -0.04 2.88 2.77 3iceA1 ASN 151 HB3 -0.07 -0.08 -0.01 -0.04 2.79 2.60 3iceA1 ASN 151 HD21 -0.12 0.07 -0.01 -0.04 7.03 6.94 3iceA1 ASN 151 HD22 -0.08 -0.07 -0.00 -0.04 7.74 7.55 3iceA1 GLY 152 H -0.03 0.19 -0.12 -0.55 8.43 7.92 3iceA1 GLY 152 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 3iceA1 GLY 152 HA3 -0.01 0.14 0.47 -0.51 4.01 4.09 3iceA1 SER 153 H -0.03 -0.10 -0.44 -0.55 8.46 7.34 3iceA1 SER 153 HA -0.01 0.19 0.35 -0.75 4.49 4.26 3iceA1 SER 153 HB2 -0.02 -0.12 0.11 -0.04 3.95 3.88 3iceA1 SER 153 HB3 -0.02 0.14 0.05 -0.04 3.93 4.06 3iceA1 THR 154 H -0.01 0.17 0.16 -0.55 8.28 8.06 3iceA1 THR 154 HA 0.00 0.23 0.37 -0.75 4.39 4.24 3iceA1 THR 154 HB 0.01 0.07 0.09 -0.04 4.32 4.46 3iceA1 THR 154 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 3iceA1 GLU 155 H -0.01 0.03 -0.25 -0.55 8.60 7.82 3iceA1 GLU 155 HA 0.00 0.17 0.58 -0.75 4.29 4.29 3iceA1 GLU 155 HB2 -0.02 0.01 -0.05 -0.04 2.09 1.99 3iceA1 GLU 155 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 3iceA1 GLU 155 HG2 -0.02 0.07 -0.04 -0.04 2.34 2.32 3iceA1 GLU 155 HG3 -0.02 0.05 -0.07 -0.04 2.34 2.26 3iceA1 ASP 156 H -0.02 0.12 -0.37 -0.55 8.40 7.59 3iceA1 ASP 156 HA -0.02 0.06 0.48 -0.75 4.63 4.40 3iceA1 ASP 156 HB2 -0.02 0.26 0.00 -0.04 2.71 2.92 3iceA1 ASP 156 HB3 -0.02 0.08 -0.04 -0.04 2.70 2.68 3iceA1 LEU 157 H 0.01 0.23 -0.60 -0.55 8.37 7.46 3iceA1 LEU 157 HA 0.02 0.09 0.38 -0.75 4.35 4.08 3iceA1 LEU 157 HB2 0.02 0.28 0.12 -0.04 1.64 2.02 3iceA1 LEU 157 HB3 0.03 0.04 -0.05 -0.04 1.64 1.62 3iceA1 LEU 157 HG 0.01 -0.02 -0.06 -0.04 1.64 1.52 3iceA1 LEU 157 HD13 0.01 0.00 0.06 -0.04 0.93 0.97 3iceA1 LEU 157 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 3iceA1 THR 158 H 0.02 0.17 -0.19 -0.55 8.28 7.74 3iceA1 THR 158 HA 0.05 0.05 0.39 -0.75 4.39 4.13 3iceA1 THR 158 HB 0.02 0.08 0.05 -0.04 4.32 4.43 3iceA1 THR 158 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.19 3iceA1 ALA 159 H 0.02 0.33 -0.23 -0.55 8.40 7.96 3iceA1 ALA 159 HA 0.03 0.06 0.36 -0.75 4.34 4.03 3iceA1 ALA 159 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 3iceA1 ARG 160 H 0.02 0.59 -0.13 -0.55 8.46 8.39 3iceA1 ARG 160 HA 0.03 0.01 0.42 -0.75 4.34 4.04 3iceA1 ARG 160 HB2 0.02 0.11 0.17 -0.04 1.90 2.16 3iceA1 ARG 160 HB3 0.03 0.01 -0.03 -0.04 1.80 1.77 3iceA1 ARG 160 HG2 0.01 -0.13 0.06 -0.04 1.67 1.56 3iceA1 ARG 160 HG3 0.01 -0.06 0.05 -0.04 1.67 1.63 3iceA1 ARG 160 HD2 -0.00 -0.16 -0.04 -0.04 3.22 2.98 3iceA1 ARG 160 HD3 0.00 0.22 -0.35 -0.04 3.22 3.05 3iceA1 VAL 161 H 0.05 0.64 -0.06 -0.55 8.24 8.32 3iceA1 VAL 161 HA 0.10 0.04 0.41 -0.75 4.13 3.93 3iceA1 VAL 161 HB 0.07 0.07 0.09 -0.04 2.12 2.31 3iceA1 VAL 161 HG13 0.14 -0.02 -0.15 -0.04 0.97 0.90 3iceA1 VAL 161 HG23 0.05 0.05 -0.03 -0.04 0.95 0.99 3iceA1 LEU 162 H 0.06 0.44 -0.38 -0.55 8.37 7.94 3iceA1 LEU 162 HA 0.06 -0.03 0.37 -0.75 4.35 3.99 3iceA1 LEU 162 HB2 0.04 0.18 0.12 -0.04 1.64 1.94 3iceA1 LEU 162 HB3 0.04 0.09 0.00 -0.04 1.64 1.73 3iceA1 LEU 162 HG 0.03 0.10 -0.07 -0.04 1.64 1.67 3iceA1 LEU 162 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 3iceA1 LEU 162 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.74 3iceA1 ASP 163 H 0.05 0.57 -0.05 -0.55 8.40 8.42 3iceA1 ASP 163 HA 0.04 0.00 0.32 -0.75 4.63 4.23 3iceA1 ASP 163 HB2 0.04 0.05 0.19 -0.04 2.71 2.95 3iceA1 ASP 163 HB3 0.03 -0.07 -0.08 -0.04 2.70 2.54 3iceA1 LEU 164 H 0.08 0.35 -0.47 -0.55 8.37 7.78 3iceA1 LEU 164 HA 0.09 0.02 0.35 -0.75 4.35 4.06 3iceA1 LEU 164 HB2 0.18 0.04 0.11 -0.04 1.64 1.93 3iceA1 LEU 164 HB3 0.23 -0.04 -0.10 -0.04 1.64 1.68 3iceA1 LEU 164 HG 0.07 0.02 -0.04 -0.04 1.64 1.65 3iceA1 LEU 164 HD13 0.08 -0.03 -0.09 -0.04 0.93 0.85 3iceA1 LEU 164 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 3iceA1 ALA 165 H 0.13 0.60 -0.00 -0.55 8.40 8.58 3iceA1 ALA 165 HA -0.29 0.01 0.32 -0.75 4.34 3.63 3iceA1 ALA 165 HB3 -0.00 -0.05 0.03 -0.04 1.41 1.35 3iceA1 SER 166 H 0.02 0.49 -0.15 -0.55 8.46 8.28 3iceA1 SER 166 HA -0.01 0.12 0.73 -0.75 4.49 4.58 3iceA1 SER 166 HB2 0.01 0.08 -0.24 -0.04 3.95 3.76 3iceA1 SER 166 HB3 -0.01 -0.09 -0.22 -0.04 3.93 3.58 3iceA1 PRO 167 HA 0.02 0.06 0.52 -0.51 4.44 4.54 3iceA1 PRO 167 HB2 0.03 -0.07 -0.15 -0.04 2.28 2.04 3iceA1 PRO 167 HB3 0.03 -0.01 -0.01 -0.04 2.02 1.99 3iceA1 PRO 167 HG2 0.05 -0.08 -0.03 -0.04 2.03 1.92 3iceA1 PRO 167 HG3 0.04 0.22 -0.02 -0.04 2.03 2.22 3iceA1 PRO 167 HD2 0.03 -0.03 0.10 -0.04 3.68 3.73 3iceA1 PRO 167 HD3 0.02 0.33 -0.20 -0.04 3.65 3.75 3iceA1 ILE 168 H 0.01 0.16 0.11 -0.55 8.25 7.98 3iceA1 ILE 168 HA 0.01 0.20 0.91 -0.75 4.18 4.54 3iceA1 ILE 168 HB -0.00 0.03 0.09 -0.04 1.89 1.97 3iceA1 ILE 168 HG12 0.01 -0.07 -0.14 -0.04 1.49 1.26 3iceA1 ILE 168 HG13 0.01 0.09 -0.31 -0.04 1.21 0.96 3iceA1 ILE 168 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 3iceA1 ILE 168 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.72 3iceA1 GLY 169 H -0.01 0.14 0.04 -0.55 8.43 8.05 3iceA1 GLY 169 HA2 -0.03 0.28 0.92 -0.51 4.01 4.67 3iceA1 GLY 169 HA3 -0.01 0.03 0.06 -0.51 4.01 3.57 3iceA1 ARG 170 H -0.03 0.41 0.18 -0.55 8.46 8.47 3iceA1 ARG 170 HA -0.05 0.06 0.55 -0.75 4.34 4.16 3iceA1 ARG 170 HB2 -0.03 -0.15 0.24 -0.04 1.90 1.92 3iceA1 ARG 170 HB3 -0.03 0.05 0.01 -0.04 1.80 1.79 3iceA1 ARG 170 HG2 -0.04 -0.02 -0.02 -0.04 1.67 1.55 3iceA1 ARG 170 HG3 -0.07 0.05 -0.07 -0.04 1.67 1.55 3iceA1 ARG 170 HD2 -0.03 -0.05 0.03 -0.04 3.22 3.13 3iceA1 ARG 170 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 3iceA1 GLY 171 H -0.04 0.10 -0.01 -0.55 8.43 7.94 3iceA1 GLY 171 HA2 -0.05 0.47 0.33 -0.51 4.01 4.25 3iceA1 GLY 171 HA3 -0.04 0.04 0.44 -0.51 4.01 3.93 3iceA1 GLN 172 H -0.04 0.19 -0.09 -0.55 8.47 7.99 3iceA1 GLN 172 HA -0.03 0.02 0.30 -0.75 4.36 3.90 3iceA1 GLN 172 HB2 -0.02 0.21 0.11 -0.04 2.15 2.41 3iceA1 GLN 172 HB3 -0.02 -0.05 0.00 -0.04 2.02 1.91 3iceA1 GLN 172 HG2 0.01 0.04 -0.06 -0.04 2.40 2.34 3iceA1 GLN 172 HG3 0.00 -0.06 -0.15 -0.04 2.39 2.15 3iceA1 GLN 172 HE21 0.03 0.11 0.01 -0.04 6.97 7.08 3iceA1 GLN 172 HE22 0.02 -0.14 -0.01 -0.04 7.69 7.51 3iceA1 ARG 173 H -0.05 0.11 0.11 -0.55 8.46 8.08 3iceA1 ARG 173 HA -0.20 0.23 1.04 -0.75 4.34 4.65 3iceA1 ARG 173 HB2 -0.27 0.11 0.01 -0.04 1.90 1.70 3iceA1 ARG 173 HB3 -0.20 -0.09 0.25 -0.04 1.80 1.72 3iceA1 ARG 173 HG2 -0.99 -0.12 -0.05 -0.04 1.67 0.48 3iceA1 ARG 173 HG3 -1.15 0.07 0.09 -0.04 1.67 0.64 3iceA1 ARG 173 HD2 -1.00 -0.14 -0.30 -0.04 3.22 1.73 3iceA1 ARG 173 HD3 -0.51 0.06 0.09 -0.04 3.22 2.82 3iceA1 GLY 174 H 0.04 0.32 -0.00 -0.55 8.43 8.24 3iceA1 GLY 174 HA2 0.12 0.16 0.73 -0.51 4.01 4.50 3iceA1 GLY 174 HA3 0.07 0.06 0.20 -0.51 4.01 3.83 3iceA1 LEU 175 H 0.09 0.35 0.22 -0.55 8.37 8.48 3iceA1 LEU 175 HA 0.04 0.20 0.87 -0.75 4.35 4.71 3iceA1 LEU 175 HB2 0.05 0.08 0.05 -0.04 1.64 1.77 3iceA1 LEU 175 HB3 -0.01 -0.12 -0.15 -0.04 1.64 1.32 3iceA1 LEU 175 HG 0.03 0.11 -0.37 -0.04 1.64 1.38 3iceA1 LEU 175 HD13 -0.06 0.00 -0.24 -0.04 0.93 0.59 3iceA1 LEU 175 HD23 -0.40 -0.03 -0.15 -0.04 0.89 0.27 3iceA1 ILE 176 H -0.00 0.59 0.32 -0.55 8.25 8.61 3iceA1 ILE 176 HA -0.04 0.30 1.08 -0.75 4.18 4.76 3iceA1 ILE 176 HB 0.00 -0.07 0.15 -0.04 1.89 1.93 3iceA1 ILE 176 HG12 0.02 -0.02 -0.14 -0.04 1.49 1.31 3iceA1 ILE 176 HG13 0.01 0.08 -0.06 -0.04 1.21 1.20 3iceA1 ILE 176 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.74 3iceA1 ILE 176 HD13 0.03 -0.02 -0.42 -0.04 0.88 0.42 3iceA1 VAL 177 H -0.22 0.46 0.14 -0.55 8.24 8.06 3iceA1 VAL 177 HA -0.04 0.11 0.72 -0.75 4.13 4.17 3iceA1 VAL 177 HB -0.61 0.01 -0.02 -0.04 2.12 1.47 3iceA1 VAL 177 HG13 -0.05 -0.03 -0.23 -0.04 0.97 0.62 3iceA1 VAL 177 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 3iceA1 ALA 178 H -0.03 0.41 0.30 -0.55 8.40 8.53 3iceA1 ALA 178 HA -0.00 0.10 0.44 -0.75 4.34 4.12 3iceA1 ALA 178 HB3 0.01 0.04 -0.06 -0.04 1.41 1.35 3iceA1 PRO 179 HA -0.01 0.06 0.68 -0.51 4.44 4.65 3iceA1 PRO 179 HB2 0.00 0.14 -0.04 -0.04 2.28 2.33 3iceA1 PRO 179 HB3 -0.01 0.12 0.11 -0.04 2.02 2.20 3iceA1 PRO 179 HG2 -0.00 -0.07 0.04 -0.04 2.03 1.95 3iceA1 PRO 179 HG3 -0.02 0.01 -0.03 -0.04 2.03 1.95 3iceA1 PRO 179 HD2 0.01 0.10 -0.01 -0.04 3.68 3.74 3iceA1 PRO 179 HD3 0.00 0.20 0.15 -0.04 3.65 3.96 3iceA1 PRO 180 HA 0.01 -0.07 0.44 -0.51 4.44 4.32 3iceA1 PRO 180 HB2 0.01 0.07 0.02 -0.04 2.28 2.33 3iceA1 PRO 180 HB3 0.01 -0.01 0.11 -0.04 2.02 2.08 3iceA1 PRO 180 HG2 -0.00 0.08 0.11 -0.04 2.03 2.17 3iceA1 PRO 180 HG3 0.00 0.01 0.11 -0.04 2.03 2.11 3iceA1 PRO 180 HD2 -0.00 0.17 0.23 -0.04 3.68 4.03 3iceA1 PRO 180 HD3 -0.01 0.11 0.23 -0.04 3.65 3.95 3iceA1 LYS 181 H 0.02 0.02 0.17 -0.55 8.42 8.08 3iceA1 LYS 181 HA 0.04 -0.08 0.38 -0.75 4.32 3.91 3iceA1 LYS 181 HB2 0.03 0.03 -0.43 -0.04 1.87 1.46 3iceA1 LYS 181 HB3 0.05 0.08 0.24 -0.04 1.79 2.12 3iceA1 LYS 181 HG2 0.04 0.02 0.04 -0.04 1.46 1.52 3iceA1 LYS 181 HG3 0.03 -0.08 0.03 -0.04 1.46 1.40 3iceA1 LYS 181 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.63 3iceA1 LYS 181 HD3 0.04 0.05 0.00 -0.04 1.68 1.73 3iceA1 LYS 181 HE2 0.03 0.01 0.00 -0.04 2.99 2.98 3iceA1 LYS 181 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 3iceA1 ALA 182 H 0.04 -0.19 0.06 -0.55 8.40 7.76 3iceA1 ALA 182 HA 0.10 0.26 0.79 -0.75 4.34 4.73 3iceA1 ALA 182 HB3 0.04 0.02 -0.18 -0.04 1.41 1.26 3iceA1 GLY 183 H 0.05 -0.14 0.12 -0.55 8.43 7.91 3iceA1 GLY 183 HA2 -0.00 -0.01 0.26 -0.51 4.01 3.75 3iceA1 GLY 183 HA3 0.06 0.24 0.70 -0.51 4.01 4.50 3iceA1 LYS 184 H 0.03 -0.13 -0.08 -0.55 8.42 7.68 3iceA1 LYS 184 HA 0.01 0.22 0.36 -0.75 4.32 4.16 3iceA1 LYS 184 HB2 0.01 -0.01 0.01 -0.04 1.87 1.84 3iceA1 LYS 184 HB3 0.01 -0.17 0.05 -0.04 1.79 1.64 3iceA1 LYS 184 HG2 0.00 0.01 -0.05 -0.04 1.46 1.37 3iceA1 LYS 184 HG3 -0.00 0.12 -0.16 -0.04 1.46 1.38 3iceA1 LYS 184 HD2 0.00 -0.20 -0.10 -0.04 1.69 1.36 3iceA1 LYS 184 HD3 -0.00 0.30 0.05 -0.04 1.68 1.99 3iceA1 LYS 184 HE2 0.00 0.27 -0.17 -0.04 2.99 3.04 3iceA1 LYS 184 HE3 0.01 -0.19 -0.11 -0.04 2.99 2.67 3iceA1 THR 185 H 0.00 -0.03 -0.05 -0.55 8.28 7.66 3iceA1 THR 185 HA -0.00 0.10 0.17 -0.75 4.39 3.90 3iceA1 THR 185 HB -0.00 -0.05 0.09 -0.04 4.32 4.32 3iceA1 THR 185 HG23 -0.01 0.02 0.03 -0.04 1.22 1.23 3iceA1 LEU 187 HA 0.01 -0.11 0.26 -0.75 4.35 3.75 3iceA1 LEU 187 HB2 0.02 0.29 0.15 -0.04 1.64 2.06 3iceA1 LEU 187 HB3 0.02 0.04 0.00 -0.04 1.64 1.66 3iceA1 LEU 187 HG 0.02 0.01 -0.19 -0.04 1.64 1.44 3iceA1 LEU 187 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 3iceA1 LEU 187 HD23 0.04 0.00 -0.13 -0.04 0.89 0.76 3iceA1 LEU 188 H 0.01 0.40 -0.74 -0.55 8.37 7.49 3iceA1 LEU 188 HA 0.02 0.05 0.39 -0.75 4.35 4.05 3iceA1 LEU 188 HB2 0.00 0.14 0.06 -0.04 1.64 1.80 3iceA1 LEU 188 HB3 0.01 -0.00 -0.14 -0.04 1.64 1.47 3iceA1 LEU 188 HG 0.01 0.04 -0.14 -0.04 1.64 1.50 3iceA1 LEU 188 HD13 0.01 -0.01 -0.29 -0.04 0.93 0.60 3iceA1 LEU 188 HD23 0.02 0.03 -0.12 -0.04 0.89 0.79 3iceA1 GLN 189 H -0.00 0.30 0.09 -0.55 8.47 8.31 3iceA1 GLN 189 HA 0.00 0.09 0.37 -0.75 4.36 4.07 3iceA1 GLN 189 HB2 -0.01 -0.07 -0.06 -0.04 2.15 1.97 3iceA1 GLN 189 HB3 -0.01 0.02 -0.13 -0.04 2.02 1.86 3iceA1 GLN 189 HG2 -0.01 0.06 -0.04 -0.04 2.40 2.37 3iceA1 GLN 189 HG3 -0.01 0.08 -0.04 -0.04 2.39 2.39 3iceA1 GLN 189 HE21 -0.02 -0.04 -0.07 -0.04 6.97 6.79 3iceA1 GLN 189 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.54 3iceA1 ASN 190 H -0.00 0.12 -0.28 -0.55 8.53 7.82 3iceA1 ASN 190 HA 0.01 -0.03 0.23 -0.75 4.76 4.22 3iceA1 ASN 190 HB2 -0.00 -0.06 0.05 -0.04 2.88 2.83 3iceA1 ASN 190 HB3 0.01 0.18 -0.01 -0.04 2.79 2.93 3iceA1 ASN 190 HD21 0.01 0.02 -0.06 -0.04 7.03 6.95 3iceA1 ASN 190 HD22 0.02 0.10 -0.23 -0.04 7.74 7.59 3iceA1 ILE 191 H 0.02 0.57 -0.20 -0.55 8.25 8.09 3iceA1 ILE 191 HA 0.03 0.01 0.31 -0.75 4.18 3.77 3iceA1 ILE 191 HB 0.02 0.07 0.07 -0.04 1.89 2.01 3iceA1 ILE 191 HG12 0.03 -0.03 -0.07 -0.04 1.49 1.38 3iceA1 ILE 191 HG13 0.02 0.35 -0.03 -0.04 1.21 1.51 3iceA1 ILE 191 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 3iceA1 ILE 191 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.67 3iceA1 ALA 192 H 0.02 0.70 -0.16 -0.55 8.40 8.41 3iceA1 ALA 192 HA 0.04 0.00 0.41 -0.75 4.34 4.03 3iceA1 ALA 192 HB3 0.02 0.00 0.05 -0.04 1.41 1.45 3iceA1 GLN 193 H 0.03 0.65 -0.00 -0.55 8.47 8.60 3iceA1 GLN 193 HA 0.06 0.03 0.33 -0.75 4.36 4.02 3iceA1 GLN 193 HB2 0.03 0.01 0.01 -0.04 2.15 2.16 3iceA1 GLN 193 HB3 0.05 -0.07 -0.01 -0.04 2.02 1.95 3iceA1 GLN 193 HG2 0.03 0.10 0.02 -0.04 2.40 2.50 3iceA1 GLN 193 HG3 0.02 0.26 -0.12 -0.04 2.39 2.51 3iceA1 GLN 193 HE21 -0.00 -0.07 -0.11 -0.04 6.97 6.75 3iceA1 GLN 193 HE22 0.00 -0.08 -0.30 -0.04 7.69 7.27 3iceA1 SER 194 H 0.05 0.52 -0.44 -0.55 8.46 8.04 3iceA1 SER 194 HA 0.07 -0.07 0.33 -0.75 4.49 4.06 3iceA1 SER 194 HB2 0.03 -0.10 -0.01 -0.04 3.95 3.83 3iceA1 SER 194 HB3 0.05 0.16 0.13 -0.04 3.93 4.22 3iceA1 ILE 195 H 0.08 0.66 0.05 -0.55 8.25 8.48 3iceA1 ILE 195 HA 0.19 -0.02 0.34 -0.75 4.18 3.93 3iceA1 ILE 195 HB 0.06 0.09 0.11 -0.04 1.89 2.11 3iceA1 ILE 195 HG12 0.05 -0.04 0.01 -0.04 1.49 1.46 3iceA1 ILE 195 HG13 0.05 0.30 0.11 -0.04 1.21 1.63 3iceA1 ILE 195 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.81 3iceA1 ILE 195 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.73 3iceA1 ALA 196 H 0.08 0.56 -0.34 -0.55 8.40 8.16 3iceA1 ALA 196 HA 0.05 0.11 0.46 -0.75 4.34 4.20 3iceA1 ALA 196 HB3 0.04 0.00 0.15 -0.04 1.41 1.56 3iceA1 TYR 197 H 0.16 0.18 -0.82 -0.55 8.29 7.26 3iceA1 TYR 197 HA -0.00 0.09 0.84 -0.75 4.56 4.74 3iceA1 TYR 197 HB2 0.01 0.21 -0.04 -0.04 3.06 3.19 3iceA1 TYR 197 HB3 0.00 0.02 0.09 -0.04 2.98 3.06 3iceA1 TYR 197 HD2 -0.01 0.07 -0.10 -0.04 7.15 7.07 3iceA1 TYR 197 HE2 -0.01 -0.05 0.01 -0.04 6.85 6.76 3iceA1 ASN 198 H 0.15 0.42 0.21 -0.55 8.53 8.76 3iceA1 ASN 198 HA -0.03 0.08 0.79 -0.75 4.76 4.85 3iceA1 ASN 198 HB2 0.07 0.08 0.02 -0.04 2.88 3.01 3iceA1 ASN 198 HB3 -0.21 -0.08 0.15 -0.04 2.79 2.62 3iceA1 ASN 198 HD21 0.02 -0.17 -0.04 -0.04 7.03 6.80 3iceA1 ASN 198 HD22 0.10 0.11 -0.04 -0.04 7.74 7.87 3iceA1 HIS 199 H 0.08 0.30 -0.11 -0.55 8.41 8.13 3iceA1 HIS 199 HA 0.02 0.05 0.72 -0.75 4.63 4.66 3iceA1 HIS 199 HB2 0.03 0.11 0.18 -0.04 3.26 3.54 3iceA1 HIS 199 HB3 0.02 -0.12 0.12 -0.04 3.20 3.18 3iceA1 HIS 199 HD2 0.04 0.01 -0.19 -0.04 6.97 6.78 3iceA1 HIS 199 HE1 0.01 -0.00 0.09 -0.04 7.75 7.81 3iceA1 PRO 200 HA 0.02 0.19 0.56 -0.51 4.44 4.70 3iceA1 PRO 200 HB2 -0.02 -0.03 -0.08 -0.04 2.28 2.11 3iceA1 PRO 200 HB3 -0.04 0.04 0.07 -0.04 2.02 2.06 3iceA1 PRO 200 HG2 -0.06 -0.01 -0.02 -0.04 2.03 1.89 3iceA1 PRO 200 HG3 -0.08 0.12 -0.12 -0.04 2.03 1.91 3iceA1 PRO 200 HD2 -0.02 0.05 0.03 -0.04 3.68 3.69 3iceA1 PRO 200 HD3 -0.04 0.16 -0.38 -0.04 3.65 3.35 3iceA1 ASP 201 H 0.05 0.06 -0.31 -0.55 8.40 7.64 3iceA1 ASP 201 HA 0.02 0.07 0.42 -0.75 4.63 4.38 3iceA1 ASP 201 HB2 0.03 -0.01 0.09 -0.04 2.71 2.78 3iceA1 ASP 201 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 3iceA1 CYS 202 H 0.07 0.32 -0.51 -0.55 8.50 7.83 3iceA1 CYS 202 HA 0.03 0.11 0.84 -0.75 4.58 4.80 3iceA1 CYS 202 HB2 0.05 0.16 0.02 -0.04 2.97 3.16 3iceA1 CYS 202 HB3 0.02 -0.00 -0.13 -0.04 2.97 2.81 3iceA1 VAL 203 H 0.04 0.75 0.42 -0.55 8.24 8.90 3iceA1 VAL 203 HA 0.05 0.07 0.65 -0.75 4.13 4.14 3iceA1 VAL 203 HB 0.04 -0.09 0.18 -0.04 2.12 2.21 3iceA1 VAL 203 HG13 0.07 -0.02 0.01 -0.04 0.97 0.98 3iceA1 VAL 203 HG23 0.07 0.08 0.08 -0.04 0.95 1.14 3iceA1 LEU 204 H 0.04 0.16 0.20 -0.55 8.37 8.23 3iceA1 LEU 204 HA 0.03 0.39 0.94 -0.75 4.35 4.96 3iceA1 LEU 204 HB2 0.03 0.06 -0.10 -0.04 1.64 1.59 3iceA1 LEU 204 HB3 0.03 0.04 0.14 -0.04 1.64 1.81 3iceA1 LEU 204 HG 0.03 0.04 -0.13 -0.04 1.64 1.53 3iceA1 LEU 204 HD13 0.03 0.01 0.06 -0.04 0.93 0.98 3iceA1 LEU 204 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.81 3iceA1 VAL 206 HA 0.03 -0.10 0.37 -0.75 4.13 3.68 3iceA1 VAL 206 HB 0.01 0.05 0.23 -0.04 2.12 2.36 3iceA1 VAL 206 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.71 3iceA1 VAL 206 HG23 0.02 0.00 -0.14 -0.04 0.95 0.78 3iceA1 LEU 207 H 0.05 0.29 0.08 -0.55 8.37 8.23 3iceA1 LEU 207 HA 0.02 0.28 0.73 -0.75 4.35 4.63 3iceA1 LEU 207 HB2 0.10 0.03 -0.05 -0.04 1.64 1.67 3iceA1 LEU 207 HB3 0.09 -0.09 0.08 -0.04 1.64 1.68 3iceA1 LEU 207 HG -0.01 -0.09 -0.29 -0.04 1.64 1.20 3iceA1 LEU 207 HD13 0.04 0.03 -0.22 -0.04 0.93 0.73 3iceA1 LEU 207 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 3iceA1 LEU 208 H -0.02 0.81 0.34 -0.55 8.37 8.95 3iceA1 LEU 208 HA -0.04 0.04 0.83 -0.75 4.35 4.42 3iceA1 LEU 208 HB2 -0.05 -0.07 0.18 -0.04 1.64 1.66 3iceA1 LEU 208 HB3 -0.06 -0.14 -0.09 -0.04 1.64 1.30 3iceA1 LEU 208 HG -0.03 0.24 -0.16 -0.04 1.64 1.66 3iceA1 LEU 208 HD13 -0.04 -0.01 -0.19 -0.04 0.93 0.64 3iceA1 LEU 208 HD23 -0.02 -0.01 -0.20 -0.04 0.89 0.62 3iceA1 ILE 209 H -0.09 0.45 0.15 -0.55 8.25 8.21 3iceA1 ILE 209 HA -0.18 0.22 1.08 -0.75 4.18 4.54 3iceA1 ILE 209 HB -0.17 0.10 0.08 -0.04 1.89 1.86 3iceA1 ILE 209 HG12 -0.09 0.00 -0.50 -0.04 1.49 0.87 3iceA1 ILE 209 HG13 -0.16 0.01 -0.14 -0.04 1.21 0.88 3iceA1 ILE 209 HG23 -0.39 -0.02 -0.17 -0.04 0.93 0.31 3iceA1 ILE 209 HD13 -0.07 0.03 -0.18 -0.04 0.88 0.63 3iceA1 ASP 210 H -0.34 0.74 0.14 -0.55 8.40 8.39 3iceA1 ASP 210 HA -0.09 0.04 0.23 -0.75 4.63 4.06 3iceA1 ASP 210 HB2 -0.63 0.02 -0.15 -0.04 2.71 1.90 3iceA1 ASP 210 HB3 -0.18 0.12 -0.27 -0.04 2.70 2.32 3iceA1 GLU 211 H -0.09 0.05 -0.80 -0.55 8.60 7.21 3iceA1 GLU 211 HA 0.12 0.21 0.89 -0.75 4.29 4.76 3iceA1 GLU 211 HB2 -0.05 0.06 -0.10 -0.04 2.09 1.97 3iceA1 GLU 211 HB3 -0.01 -0.27 0.17 -0.04 1.99 1.84 3iceA1 GLU 211 HG2 -0.02 0.18 -0.15 -0.04 2.34 2.31 3iceA1 GLU 211 HG3 -0.00 -0.06 -0.04 -0.04 2.34 2.20 3iceA1 ARG 212 H 0.01 0.11 0.12 -0.55 8.46 8.14 3iceA1 ARG 212 HA -0.18 0.16 0.38 -0.75 4.34 3.94 3iceA1 ARG 212 HB2 0.00 -0.10 0.05 -0.04 1.90 1.81 3iceA1 ARG 212 HB3 0.07 0.03 0.13 -0.04 1.80 1.99 3iceA1 ARG 212 HG2 0.21 0.08 0.04 -0.04 1.67 1.96 3iceA1 ARG 212 HG3 0.10 -0.05 0.12 -0.04 1.67 1.81 3iceA1 ARG 212 HD2 0.04 -0.01 0.04 -0.04 3.22 3.25 3iceA1 ARG 212 HD3 0.05 -0.00 0.03 -0.04 3.22 3.25 3iceA1 PRO 213 HA -0.18 0.13 0.48 -0.51 4.44 4.36 3iceA1 PRO 213 HB2 -0.08 0.07 0.02 -0.04 2.28 2.25 3iceA1 PRO 213 HB3 -0.15 0.08 0.10 -0.04 2.02 2.02 3iceA1 PRO 213 HG2 -0.09 0.10 0.10 -0.04 2.03 2.10 3iceA1 PRO 213 HG3 -0.57 0.01 0.11 -0.04 2.03 1.54 3iceA1 PRO 213 HD2 -0.03 0.09 0.24 -0.04 3.68 3.95 3iceA1 PRO 213 HD3 -0.54 0.17 0.28 -0.04 3.65 3.52 3iceA1 GLU 214 H -0.04 0.13 -0.00 -0.55 8.60 8.15 3iceA1 GLU 214 HA -0.03 0.13 0.44 -0.75 4.29 4.07 3iceA1 GLU 214 HB2 -0.01 0.09 -0.05 -0.04 2.09 2.08 3iceA1 GLU 214 HB3 -0.00 0.04 0.08 -0.04 1.99 2.07 3iceA1 GLU 214 HG2 -0.01 -0.17 -0.03 -0.04 2.34 2.10 3iceA1 GLU 214 HG3 0.01 0.08 -0.03 -0.04 2.34 2.35 3iceA1 GLU 215 H -0.04 0.00 -0.44 -0.55 8.60 7.58 3iceA1 GLU 215 HA -0.02 0.08 0.36 -0.75 4.29 3.96 3iceA1 GLU 215 HB2 -0.05 0.24 -0.02 -0.04 2.09 2.22 3iceA1 GLU 215 HB3 -0.03 0.08 -0.04 -0.04 1.99 1.96 3iceA1 GLU 215 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 3iceA1 GLU 215 HG3 -0.01 -0.15 -0.02 -0.04 2.34 2.12 3iceA1 VAL 216 H -0.07 0.06 -0.41 -0.55 8.24 7.28 3iceA1 VAL 216 HA -0.05 0.10 0.38 -0.75 4.13 3.81 3iceA1 VAL 216 HB -0.07 0.05 0.20 -0.04 2.12 2.26 3iceA1 VAL 216 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.79 3iceA1 VAL 216 HG23 -0.11 -0.04 0.03 -0.04 0.95 0.80 3iceA1 THR 217 H -0.04 0.25 0.01 -0.55 8.28 7.95 3iceA1 THR 217 HA -0.03 0.08 0.28 -0.75 4.39 3.97 3iceA1 THR 217 HB -0.02 -0.00 0.02 -0.04 4.32 4.28 3iceA1 THR 217 HG23 -0.03 -0.01 0.04 -0.04 1.22 1.18 3iceA1 GLU 218 H -0.03 0.30 -0.58 -0.55 8.60 7.75 3iceA1 GLU 218 HA -0.01 0.04 0.38 -0.75 4.29 3.94 3iceA1 GLU 218 HB2 -0.02 -0.10 0.01 -0.04 2.09 1.94 3iceA1 GLU 218 HB3 -0.02 0.10 0.10 -0.04 1.99 2.13 3iceA1 GLU 218 HG2 -0.01 0.01 0.03 -0.04 2.34 2.32 3iceA1 GLU 218 HG3 -0.01 -0.09 -0.03 -0.04 2.34 2.16 3iceA1 GLN 220 HA -0.01 -0.03 0.35 -0.75 4.36 3.92 3iceA1 GLN 220 HB2 -0.02 0.21 0.08 -0.04 2.15 2.37 3iceA1 GLN 220 HB3 -0.02 0.01 -0.11 -0.04 2.02 1.86 3iceA1 GLN 220 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.33 3iceA1 GLN 220 HG3 -0.03 0.04 0.10 -0.04 2.39 2.47 3iceA1 GLN 220 HE21 -0.04 -0.10 0.00 -0.04 6.97 6.79 3iceA1 GLN 220 HE22 -0.04 0.14 0.06 -0.04 7.69 7.81 3iceA1 ARG 221 H -0.01 0.51 -1.05 -0.55 8.46 7.36 3iceA1 ARG 221 HA -0.01 0.11 0.60 -0.75 4.34 4.29 3iceA1 ARG 221 HB2 -0.01 0.08 0.14 -0.04 1.90 2.07 3iceA1 ARG 221 HB3 -0.01 -0.13 0.21 -0.04 1.80 1.83 3iceA1 ARG 221 HG2 -0.01 -0.07 -0.04 -0.04 1.67 1.50 3iceA1 ARG 221 HG3 -0.01 0.27 -0.02 -0.04 1.67 1.87 3iceA1 ARG 221 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 3iceA1 ARG 221 HD3 -0.01 -0.09 0.02 -0.04 3.22 3.11 3iceA1 LEU 222 H -0.00 0.12 -0.13 -0.55 8.37 7.81 3iceA1 LEU 222 HA 0.01 0.08 0.43 -0.75 4.35 4.12 3iceA1 LEU 222 HB2 0.01 -0.08 0.16 -0.04 1.64 1.70 3iceA1 LEU 222 HB3 0.00 0.07 -0.15 -0.04 1.64 1.52 3iceA1 LEU 222 HG -0.00 0.16 -0.17 -0.04 1.64 1.59 3iceA1 LEU 222 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.68 3iceA1 LEU 222 HD23 -0.00 -0.04 -0.07 -0.04 0.89 0.74 3iceA1 VAL 223 H 0.00 0.23 -0.05 -0.55 8.24 7.87 3iceA1 VAL 223 HA 0.02 0.18 0.92 -0.75 4.13 4.49 3iceA1 VAL 223 HB 0.00 0.07 -0.03 -0.04 2.12 2.12 3iceA1 VAL 223 HG13 0.02 0.01 -0.35 -0.04 0.97 0.61 3iceA1 VAL 223 HG23 0.01 -0.03 -0.26 -0.04 0.95 0.63 3iceA1 LYS 224 H 0.02 0.20 0.02 -0.55 8.42 8.10 3iceA1 LYS 224 HA 0.00 0.09 0.76 -0.75 4.32 4.42 3iceA1 LYS 224 HB2 0.01 0.06 0.22 -0.04 1.87 2.11 3iceA1 LYS 224 HB3 -0.00 -0.00 0.11 -0.04 1.79 1.85 3iceA1 LYS 224 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 3iceA1 LYS 224 HG3 -0.00 -0.03 -0.12 -0.04 1.46 1.27 3iceA1 LYS 224 HD2 -0.04 0.00 0.05 -0.04 1.69 1.66 3iceA1 LYS 224 HD3 -0.03 -0.07 0.00 -0.04 1.68 1.54 3iceA1 LYS 224 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.89 3iceA1 LYS 224 HE3 -0.01 0.10 0.10 -0.04 2.99 3.14 3iceA1 GLY 225 H 0.01 0.35 0.18 -0.55 8.43 8.42 3iceA1 GLY 225 HA2 0.02 -0.10 0.33 -0.51 4.01 3.75 3iceA1 GLY 225 HA3 0.02 0.24 0.74 -0.51 4.01 4.50 3iceA1 GLU 226 H 0.04 0.15 0.20 -0.55 8.60 8.44 3iceA1 GLU 226 HA 0.01 -0.05 0.47 -0.75 4.29 3.97 3iceA1 GLU 226 HB2 0.06 0.06 0.01 -0.04 2.09 2.18 3iceA1 GLU 226 HB3 0.04 -0.01 -0.15 -0.04 1.99 1.83 3iceA1 GLU 226 HG2 0.04 -0.07 0.00 -0.04 2.34 2.27 3iceA1 GLU 226 HG3 0.06 -0.03 0.01 -0.04 2.34 2.34 3iceA1 VAL 227 H -0.02 0.03 0.07 -0.55 8.24 7.76 3iceA1 VAL 227 HA -0.01 0.33 0.85 -0.75 4.13 4.55 3iceA1 VAL 227 HB -0.02 -0.10 0.23 -0.04 2.12 2.19 3iceA1 VAL 227 HG13 -0.02 0.00 0.02 -0.04 0.97 0.93 3iceA1 VAL 227 HG23 -0.00 0.05 -0.18 -0.04 0.95 0.78 3iceA1 VAL 228 H -0.01 0.31 0.04 -0.55 8.24 8.03 3iceA1 VAL 228 HA -0.10 0.02 0.71 -0.75 4.13 4.01 3iceA1 VAL 228 HB 0.00 -0.02 -0.01 -0.04 2.12 2.05 3iceA1 VAL 228 HG13 -0.10 -0.00 -0.02 -0.04 0.97 0.81 3iceA1 VAL 228 HG23 0.01 0.02 -0.07 -0.04 0.95 0.86 3iceA1 ALA 229 H -0.07 0.21 0.27 -0.55 8.40 8.27 3iceA1 ALA 229 HA -0.05 0.17 1.00 -0.75 4.34 4.72 3iceA1 ALA 229 HB3 -0.06 -0.00 -0.06 -0.04 1.41 1.24 3iceA1 SER 230 H -0.06 0.53 0.14 -0.55 8.46 8.53 3iceA1 SER 230 HA 0.00 0.10 0.72 -0.75 4.49 4.56 3iceA1 SER 230 HB2 0.03 0.10 -0.25 -0.04 3.95 3.79 3iceA1 SER 230 HB3 0.08 -0.12 0.19 -0.04 3.93 4.05 3iceA1 THR 231 H -0.06 0.15 0.01 -0.55 8.28 7.83 3iceA1 THR 231 HA -0.22 0.10 0.11 -0.75 4.39 3.64 3iceA1 THR 231 HB -0.19 -0.05 0.01 -0.04 4.32 4.05 3iceA1 THR 231 HG23 -0.70 -0.01 -0.01 -0.04 1.22 0.45 3iceA1 PHE 232 H -0.61 0.45 0.09 -0.55 8.34 7.71 3iceA1 PHE 232 HA 0.17 0.09 0.39 -0.75 4.62 4.51 3iceA1 PHE 232 HB2 0.04 0.00 0.08 -0.04 3.15 3.24 3iceA1 PHE 232 HB3 0.02 0.23 0.09 -0.04 3.06 3.35 3iceA1 PHE 232 HD2 0.01 0.11 -0.27 -0.04 7.28 7.08 3iceA1 PHE 232 HE2 -0.00 -0.05 -0.07 -0.04 7.38 7.22 3iceA1 PHE 232 HZ -0.00 -0.03 0.03 -0.04 7.32 7.27 3iceA1 ASP 233 H -0.04 -0.06 -0.50 -0.55 8.40 7.26 3iceA1 ASP 233 HA 0.23 0.02 0.34 -0.75 4.63 4.47 3iceA1 ASP 233 HB2 -0.01 -0.04 -0.05 -0.04 2.71 2.57 3iceA1 ASP 233 HB3 0.04 0.02 0.04 -0.04 2.70 2.77 3iceA1 GLU 234 H 0.12 0.52 -0.71 -0.55 8.60 7.98 3iceA1 GLU 234 HA -0.05 0.11 0.76 -0.75 4.29 4.35 3iceA1 GLU 234 HB2 -0.14 0.03 -0.13 -0.04 2.09 1.81 3iceA1 GLU 234 HB3 -0.14 -0.07 0.06 -0.04 1.99 1.80 3iceA1 GLU 234 HG2 0.03 0.14 -0.15 -0.04 2.34 2.32 3iceA1 GLU 234 HG3 0.01 -0.05 -0.09 -0.04 2.34 2.17 3iceA1 PRO 235 HA -0.14 0.18 0.61 -0.51 4.44 4.59 3iceA1 PRO 235 HB2 -0.12 -0.20 0.05 -0.04 2.28 1.97 3iceA1 PRO 235 HB3 -0.08 0.10 0.14 -0.04 2.02 2.13 3iceA1 PRO 235 HG2 -0.07 0.03 0.11 -0.04 2.03 2.06 3iceA1 PRO 235 HG3 -0.06 0.13 0.09 -0.04 2.03 2.14 3iceA1 PRO 235 HD2 -0.15 -0.01 0.24 -0.04 3.68 3.72 3iceA1 PRO 235 HD3 -0.08 0.23 0.28 -0.04 3.65 4.03 3iceA1 ALA 236 H -0.11 0.20 0.18 -0.55 8.40 8.13 3iceA1 ALA 236 HA -0.05 0.08 0.38 -0.75 4.34 4.00 3iceA1 ALA 236 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 3iceA1 SER 237 H -0.11 0.01 -0.43 -0.55 8.46 7.38 3iceA1 SER 237 HA -0.07 0.12 0.36 -0.75 4.49 4.14 3iceA1 SER 237 HB2 -0.05 0.05 -0.02 -0.04 3.95 3.89 3iceA1 SER 237 HB3 -0.05 0.04 0.06 -0.04 3.93 3.95 3iceA1 ARG 238 H -0.15 0.17 -0.07 -0.55 8.46 7.85 3iceA1 ARG 238 HA -0.05 0.05 0.36 -0.75 4.34 3.94 3iceA1 ARG 238 HB2 -0.08 -0.04 0.11 -0.04 1.90 1.85 3iceA1 ARG 238 HB3 -0.14 0.06 0.07 -0.04 1.80 1.75 3iceA1 ARG 238 HG2 -0.02 0.04 -0.13 -0.04 1.67 1.52 3iceA1 ARG 238 HG3 -0.03 -0.00 0.04 -0.04 1.67 1.64 3iceA1 ARG 238 HD2 -0.04 -0.03 0.01 -0.04 3.22 3.12 3iceA1 ARG 238 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.10 3iceA1 HIS 239 H -0.25 0.37 -0.26 -0.55 8.41 7.72 3iceA1 HIS 239 HA -0.08 0.02 0.36 -0.75 4.63 4.18 3iceA1 HIS 239 HB2 -0.12 0.12 0.14 -0.04 3.26 3.36 3iceA1 HIS 239 HB3 -0.12 -0.02 -0.03 -0.04 3.20 2.98 3iceA1 HIS 239 HD2 -0.04 -0.08 -0.06 -0.04 6.97 6.75 3iceA1 HIS 239 HE1 -0.00 0.20 -0.24 -0.04 7.75 7.66 3iceA1 VAL 240 H -0.09 0.51 -0.15 -0.55 8.24 7.96 3iceA1 VAL 240 HA -0.27 -0.01 0.23 -0.75 4.13 3.33 3iceA1 VAL 240 HB -0.15 0.09 0.07 -0.04 2.12 2.08 3iceA1 VAL 240 HG13 -0.21 -0.01 -0.13 -0.04 0.97 0.58 3iceA1 VAL 240 HG23 -0.50 0.06 -0.05 -0.04 0.95 0.42 3iceA1 GLN 241 H -0.05 0.44 -0.16 -0.55 8.47 8.16 3iceA1 GLN 241 HA 0.00 -0.01 0.41 -0.75 4.36 4.01 3iceA1 GLN 241 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.16 3iceA1 GLN 241 HB3 -0.01 0.03 0.16 -0.04 2.02 2.16 3iceA1 GLN 241 HG2 -0.01 -0.10 -0.02 -0.04 2.40 2.22 3iceA1 GLN 241 HG3 0.01 0.13 -0.21 -0.04 2.39 2.28 3iceA1 GLN 241 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 3iceA1 GLN 241 HE22 0.01 0.08 -0.03 -0.04 7.69 7.70 3iceA1 VAL 242 H 0.01 0.57 -0.06 -0.55 8.24 8.22 3iceA1 VAL 242 HA 0.07 0.12 0.35 -0.75 4.13 3.92 3iceA1 VAL 242 HB 0.02 -0.00 0.09 -0.04 2.12 2.19 3iceA1 VAL 242 HG13 0.03 0.02 -0.15 -0.04 0.97 0.82 3iceA1 VAL 242 HG23 0.01 0.05 0.03 -0.04 0.95 1.00 3iceA1 ALA 243 H -0.00 0.50 -0.07 -0.55 8.40 8.29 3iceA1 ALA 243 HA 0.08 -0.03 0.31 -0.75 4.34 3.94 3iceA1 ALA 243 HB3 -0.15 -0.03 -0.02 -0.04 1.41 1.17 3iceA1 GLU 244 H 0.05 0.60 -0.35 -0.55 8.60 8.35 3iceA1 GLU 244 HA 0.15 -0.07 0.23 -0.75 4.29 3.84 3iceA1 GLU 244 HB2 0.05 0.31 0.23 -0.04 2.09 2.64 3iceA1 GLU 244 HB3 0.05 -0.13 0.11 -0.04 1.99 1.98 3iceA1 GLU 244 HG2 0.15 -0.03 0.01 -0.04 2.34 2.43 3iceA1 GLU 244 HG3 0.08 -0.09 -0.08 -0.04 2.34 2.21 3iceA1 VAL 246 HA 0.08 -0.15 0.30 -0.75 4.13 3.62 3iceA1 VAL 246 HB 0.18 0.14 0.06 -0.04 2.12 2.46 3iceA1 VAL 246 HG13 0.13 -0.03 -0.25 -0.04 0.97 0.78 3iceA1 VAL 246 HG23 0.20 0.03 -0.05 -0.04 0.95 1.09 3iceA1 ILE 247 H 0.15 0.77 -0.42 -0.55 8.25 8.20 3iceA1 ILE 247 HA -0.09 -0.01 0.41 -0.75 4.18 3.73 3iceA1 ILE 247 HB 0.17 0.02 0.06 -0.04 1.89 2.09 3iceA1 ILE 247 HG12 -0.29 0.01 0.02 -0.04 1.49 1.19 3iceA1 ILE 247 HG13 -0.25 -0.05 -0.03 -0.04 1.21 0.85 3iceA1 ILE 247 HG23 0.06 0.06 -0.04 -0.04 0.93 0.97 3iceA1 ILE 247 HD13 -0.55 -0.01 0.02 -0.04 0.88 0.30 3iceA1 GLU 248 H -0.02 0.55 0.19 -0.55 8.60 8.77 3iceA1 GLU 248 HA -0.12 0.05 0.46 -0.75 4.29 3.92 3iceA1 GLU 248 HB2 -0.07 -0.02 -0.07 -0.04 2.09 1.88 3iceA1 GLU 248 HB3 -0.08 0.11 -0.24 -0.04 1.99 1.73 3iceA1 GLU 248 HG2 -0.02 0.35 0.08 -0.04 2.34 2.71 3iceA1 GLU 248 HG3 -0.04 -0.12 -0.08 -0.04 2.34 2.06 3iceA1 LYS 249 H -0.11 0.20 -0.12 -0.55 8.42 7.84 3iceA1 LYS 249 HA -0.14 0.16 0.48 -0.75 4.32 4.07 3iceA1 LYS 249 HB2 -0.25 -0.04 0.12 -0.04 1.87 1.65 3iceA1 LYS 249 HB3 -0.12 0.13 0.10 -0.04 1.79 1.86 3iceA1 LYS 249 HG2 -0.09 0.01 -0.24 -0.04 1.46 1.10 3iceA1 LYS 249 HG3 -0.17 -0.02 0.09 -0.04 1.46 1.33 3iceA1 LYS 249 HD2 -0.30 -0.06 -0.02 -0.04 1.69 1.27 3iceA1 LYS 249 HD3 -0.13 0.05 -0.04 -0.04 1.68 1.51 3iceA1 LYS 249 HE2 -0.00 0.05 -0.07 -0.04 2.99 2.92 3iceA1 LYS 249 HE3 -0.10 -0.04 -0.03 -0.04 2.99 2.78 3iceA1 ALA 250 H -0.07 0.57 -0.25 -0.55 8.40 8.11 3iceA1 ALA 250 HA -0.03 -0.03 0.42 -0.75 4.34 3.95 3iceA1 ALA 250 HB3 -0.07 0.05 0.04 -0.04 1.41 1.39 3iceA1 LYS 251 H -0.15 0.64 -0.08 -0.55 8.42 8.27 3iceA1 LYS 251 HA -0.06 0.02 0.35 -0.75 4.32 3.87 3iceA1 LYS 251 HB2 -0.22 0.17 0.20 -0.04 1.87 1.97 3iceA1 LYS 251 HB3 -0.39 -0.13 0.01 -0.04 1.79 1.23 3iceA1 LYS 251 HG2 -1.14 0.00 0.04 -0.04 1.46 0.32 3iceA1 LYS 251 HG3 -0.40 0.29 0.13 -0.04 1.46 1.44 3iceA1 LYS 251 HD2 -0.27 -0.04 -0.04 -0.04 1.69 1.30 3iceA1 LYS 251 HD3 -0.47 -0.11 -0.01 -0.04 1.68 1.06 3iceA1 LYS 251 HE2 -0.59 0.06 -0.01 -0.04 2.99 2.41 3iceA1 LYS 251 HE3 -0.31 0.03 -0.05 -0.04 2.99 2.62 3iceA1 ARG 252 H -0.08 0.38 -0.51 -0.55 8.46 7.69 3iceA1 ARG 252 HA -0.06 0.02 0.28 -0.75 4.34 3.82 3iceA1 ARG 252 HB2 -0.14 0.13 0.10 -0.04 1.90 1.94 3iceA1 ARG 252 HB3 -0.18 -0.13 -0.09 -0.04 1.80 1.36 3iceA1 ARG 252 HG2 -0.11 0.39 -0.13 -0.04 1.67 1.78 3iceA1 ARG 252 HG3 -0.12 -0.21 -0.68 -0.04 1.67 0.62 3iceA1 ARG 252 HD2 -0.08 -0.07 -0.12 -0.04 3.22 2.90 3iceA1 ARG 252 HD3 -0.05 -0.03 -0.18 -0.04 3.22 2.92 3iceA1 LEU 253 H -0.08 0.60 0.05 -0.55 8.37 8.39 3iceA1 LEU 253 HA -0.12 0.04 0.49 -0.75 4.35 4.01 3iceA1 LEU 253 HB2 -0.01 0.10 0.05 -0.04 1.64 1.74 3iceA1 LEU 253 HB3 0.02 -0.05 -0.06 -0.04 1.64 1.51 3iceA1 LEU 253 HG -0.09 0.20 0.08 -0.04 1.64 1.79 3iceA1 LEU 253 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 3iceA1 LEU 253 HD23 -0.20 -0.03 -0.02 -0.04 0.89 0.60 3iceA1 VAL 254 H 0.05 0.59 -0.30 -0.55 8.24 8.03 3iceA1 VAL 254 HA 0.01 -0.05 0.37 -0.75 4.13 3.70 3iceA1 VAL 254 HB 0.40 0.19 0.04 -0.04 2.12 2.70 3iceA1 VAL 254 HG13 -0.18 -0.02 -0.07 -0.04 0.97 0.66 3iceA1 VAL 254 HG23 0.11 0.05 -0.07 -0.04 0.95 1.00 3iceA1 GLU 255 H 0.01 0.31 -0.63 -0.55 8.60 7.74 3iceA1 GLU 255 HA -0.06 0.07 0.51 -0.75 4.29 4.06 3iceA1 GLU 255 HB2 -0.10 0.25 0.12 -0.04 2.09 2.32 3iceA1 GLU 255 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.95 3iceA1 GLU 255 HG2 0.08 -0.05 -0.04 -0.04 2.34 2.28 3iceA1 GLU 255 HG3 0.21 0.38 0.07 -0.04 2.34 2.95 3iceA1 HIS 256 H 0.02 0.38 -0.36 -0.55 8.41 7.91 3iceA1 HIS 256 HA -0.00 0.10 0.69 -0.75 4.63 4.66 3iceA1 HIS 256 HB2 0.02 0.06 0.14 -0.04 3.26 3.43 3iceA1 HIS 256 HB3 0.03 -0.04 0.17 -0.04 3.20 3.31 3iceA1 HIS 256 HD2 0.00 0.10 -0.31 -0.04 6.97 6.72 3iceA1 HIS 256 HE1 -0.03 0.33 -0.08 -0.04 7.75 7.92 3iceA1 LYS 257 H 0.03 0.29 -0.80 -0.55 8.42 7.39 3iceA1 LYS 257 HA -0.01 0.04 -0.05 -0.75 4.32 3.55 3iceA1 LYS 257 HB2 0.02 0.09 -0.11 -0.04 1.87 1.83 3iceA1 LYS 257 HB3 0.00 -0.12 0.12 -0.04 1.79 1.75 3iceA1 LYS 257 HG2 -0.02 0.06 -0.10 -0.04 1.46 1.37 3iceA1 LYS 257 HG3 -0.00 0.09 -0.17 -0.04 1.46 1.33 3iceA1 LYS 257 HD2 -0.00 -0.02 -0.11 -0.04 1.69 1.52 3iceA1 LYS 257 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.59 3iceA1 LYS 257 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3iceA1 LYS 257 HE3 -0.01 -0.10 0.01 -0.04 2.99 2.85 3iceA1 LYS 258 H 0.01 0.23 0.07 -0.55 8.42 8.18 3iceA1 LYS 258 HA 0.04 0.18 0.85 -0.75 4.32 4.63 3iceA1 LYS 258 HB2 0.06 0.22 -0.28 -0.04 1.87 1.83 3iceA1 LYS 258 HB3 0.06 -0.07 -0.10 -0.04 1.79 1.63 3iceA1 LYS 258 HG2 0.08 0.28 -0.16 -0.04 1.46 1.62 3iceA1 LYS 258 HG3 0.14 0.03 -0.12 -0.04 1.46 1.46 3iceA1 LYS 258 HD2 0.14 -0.08 -0.01 -0.04 1.69 1.71 3iceA1 LYS 258 HD3 0.08 -0.03 0.10 -0.04 1.68 1.79 3iceA1 LYS 258 HE2 0.07 -0.05 0.05 -0.04 2.99 3.02 3iceA1 LYS 258 HE3 0.10 0.10 0.05 -0.04 2.99 3.19 3iceA1 ASP 259 H 0.03 0.27 0.19 -0.55 8.40 8.34 3iceA1 ASP 259 HA 0.00 0.07 1.01 -0.75 4.63 4.96 3iceA1 ASP 259 HB2 0.02 0.02 0.22 -0.04 2.71 2.93 3iceA1 ASP 259 HB3 -0.00 0.02 0.02 -0.04 2.70 2.70 3iceA1 VAL 260 H 0.01 1.12 0.50 -0.55 8.24 9.32 3iceA1 VAL 260 HA 0.02 0.21 1.12 -0.75 4.13 4.73 3iceA1 VAL 260 HB 0.01 -0.03 0.16 -0.04 2.12 2.21 3iceA1 VAL 260 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 3iceA1 VAL 260 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 3iceA1 ILE 261 H 0.01 0.72 0.26 -0.55 8.25 8.70 3iceA1 ILE 261 HA -0.01 0.12 1.11 -0.75 4.18 4.65 3iceA1 ILE 261 HB 0.01 0.04 0.09 -0.04 1.89 1.99 3iceA1 ILE 261 HG12 -0.03 -0.00 -0.05 -0.04 1.49 1.37 3iceA1 ILE 261 HG13 -0.02 -0.08 -0.36 -0.04 1.21 0.71 3iceA1 ILE 261 HG23 0.00 -0.00 -0.19 -0.04 0.93 0.70 3iceA1 ILE 261 HD13 -0.03 0.00 -0.12 -0.04 0.88 0.69 3iceA1 ILE 262 H -0.01 0.58 0.26 -0.55 8.25 8.52 3iceA1 ILE 262 HA 0.03 0.14 0.88 -0.75 4.18 4.48 3iceA1 ILE 262 HB -0.03 -0.01 0.10 -0.04 1.89 1.91 3iceA1 ILE 262 HG12 0.01 0.03 -0.16 -0.04 1.49 1.33 3iceA1 ILE 262 HG13 -0.03 0.00 -0.19 -0.04 1.21 0.95 3iceA1 ILE 262 HG23 0.11 -0.02 -0.25 -0.04 0.93 0.72 3iceA1 ILE 262 HD13 -0.08 0.00 -0.13 -0.04 0.88 0.63 3iceA1 LEU 263 H 0.04 0.25 0.18 -0.55 8.37 8.29 3iceA1 LEU 263 HA 0.04 0.32 1.01 -0.75 4.35 4.97 3iceA1 LEU 263 HB2 0.03 -0.02 0.15 -0.04 1.64 1.76 3iceA1 LEU 263 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.60 3iceA1 LEU 263 HG 0.03 0.06 -0.13 -0.04 1.64 1.55 3iceA1 LEU 263 HD13 0.02 0.00 -0.11 -0.04 0.93 0.80 3iceA1 LEU 263 HD23 0.02 0.03 -0.32 -0.04 0.89 0.58 3iceA1 LEU 264 H 0.07 0.44 0.03 -0.55 8.37 8.36 3iceA1 LEU 264 HA 0.04 0.33 0.90 -0.75 4.35 4.88 3iceA1 LEU 264 HB2 0.18 0.03 -0.10 -0.04 1.64 1.71 3iceA1 LEU 264 HB3 0.13 -0.04 0.01 -0.04 1.64 1.70 3iceA1 LEU 264 HG -0.01 -0.23 -0.51 -0.04 1.64 0.85 3iceA1 LEU 264 HD13 -0.05 0.04 -0.03 -0.04 0.93 0.86 3iceA1 LEU 264 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 3iceA1 ASP 265 H -0.00 0.39 0.20 -0.55 8.40 8.44 3iceA1 ASP 265 HA -0.00 0.04 0.79 -0.75 4.63 4.69 3iceA1 ASP 265 HB2 -0.01 0.14 0.04 -0.04 2.71 2.84 3iceA1 ASP 265 HB3 -0.03 -0.07 0.07 -0.04 2.70 2.63 3iceA1 SER 266 H -0.01 0.10 0.18 -0.55 8.46 8.18 3iceA1 SER 266 HA -0.01 -0.03 0.38 -0.75 4.49 4.07 3iceA1 SER 266 HB2 -0.04 0.06 -0.33 -0.04 3.95 3.59 3iceA1 SER 266 HB3 -0.06 0.02 0.31 -0.04 3.93 4.16 3iceA1 ILE 267 H -0.03 0.54 0.20 -0.55 8.25 8.41 3iceA1 ILE 267 HA -0.09 0.15 0.41 -0.75 4.18 3.89 3iceA1 ILE 267 HB -0.09 0.02 0.07 -0.04 1.89 1.85 3iceA1 ILE 267 HG12 -0.27 -0.06 -0.02 -0.04 1.49 1.10 3iceA1 ILE 267 HG13 -0.10 0.06 -0.03 -0.04 1.21 1.10 3iceA1 ILE 267 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.69 3iceA1 ILE 267 HD13 -0.81 0.02 -0.11 -0.04 0.88 -0.06 3iceA1 THR 268 H 0.03 0.16 0.00 -0.55 8.28 7.92 3iceA1 THR 268 HA 0.18 0.12 0.27 -0.75 4.39 4.20 3iceA1 THR 268 HB 0.07 0.05 0.12 -0.04 4.32 4.52 3iceA1 THR 268 HG23 0.08 -0.01 0.23 -0.04 1.22 1.48 3iceA1 ARG 269 H 0.00 0.10 -0.47 -0.55 8.46 7.54 3iceA1 ARG 269 HA 0.01 0.03 0.45 -0.75 4.34 4.07 3iceA1 ARG 269 HB2 -0.02 -0.13 0.08 -0.04 1.90 1.78 3iceA1 ARG 269 HB3 -0.08 0.28 -0.02 -0.04 1.80 1.94 3iceA1 ARG 269 HG2 -0.04 0.12 -0.01 -0.04 1.67 1.70 3iceA1 ARG 269 HG3 -0.03 -0.07 0.03 -0.04 1.67 1.56 3iceA1 ARG 269 HD2 0.02 -0.00 0.06 -0.04 3.22 3.25 3iceA1 ARG 269 HD3 0.01 -0.09 0.02 -0.04 3.22 3.12 3iceA1 LEU 270 H -0.05 0.43 -0.21 -0.55 8.37 7.99 3iceA1 LEU 270 HA -0.11 0.01 0.51 -0.75 4.35 4.01 3iceA1 LEU 270 HB2 -0.16 0.07 0.11 -0.04 1.64 1.62 3iceA1 LEU 270 HB3 -0.07 0.19 0.11 -0.04 1.64 1.84 3iceA1 LEU 270 HG 0.02 -0.06 -0.13 -0.04 1.64 1.42 3iceA1 LEU 270 HD13 -0.25 -0.01 -0.08 -0.04 0.93 0.55 3iceA1 LEU 270 HD23 -0.64 0.02 -0.07 -0.04 0.89 0.16 3iceA1 ALA 271 H 0.10 0.33 -0.23 -0.55 8.40 8.06 3iceA1 ALA 271 HA 0.28 0.08 0.45 -0.75 4.34 4.39 3iceA1 ALA 271 HB3 0.18 0.05 0.09 -0.04 1.41 1.69 3iceA1 ARG 272 H 0.06 0.38 -0.18 -0.55 8.46 8.16 3iceA1 ARG 272 HA 0.05 0.07 0.52 -0.75 4.34 4.22 3iceA1 ARG 272 HB2 0.03 0.06 0.25 -0.04 1.90 2.20 3iceA1 ARG 272 HB3 0.03 0.01 0.02 -0.04 1.80 1.82 3iceA1 ARG 272 HG2 0.02 -0.04 0.06 -0.04 1.67 1.67 3iceA1 ARG 272 HG3 0.03 0.03 0.08 -0.04 1.67 1.76 3iceA1 ARG 272 HD2 0.02 0.01 0.06 -0.04 3.22 3.26 3iceA1 ARG 272 HD3 0.02 -0.02 0.03 -0.04 3.22 3.20 3iceA1 ALA 273 H 0.02 0.58 -0.09 -0.55 8.40 8.36 3iceA1 ALA 273 HA 0.02 -0.09 0.43 -0.75 4.34 3.95 3iceA1 ALA 273 HB3 -0.06 0.08 0.17 -0.04 1.41 1.56 3iceA1 TYR 274 H 0.07 0.56 -0.29 -0.55 8.29 8.08 3iceA1 TYR 274 HA 0.02 -0.00 0.41 -0.75 4.56 4.24 3iceA1 TYR 274 HB2 0.03 0.11 0.18 -0.04 3.06 3.34 3iceA1 TYR 274 HB3 0.04 -0.01 0.11 -0.04 2.98 3.08 3iceA1 TYR 274 HD2 0.01 0.02 -0.06 -0.04 7.15 7.08 3iceA1 TYR 274 HE2 -0.05 0.01 -0.10 -0.04 6.85 6.66 3iceA1 ASN 275 H 0.10 0.35 -0.57 -0.55 8.53 7.87 3iceA1 ASN 275 HA 0.08 -0.06 0.48 -0.75 4.76 4.51 3iceA1 ASN 275 HB2 0.06 0.09 0.30 -0.04 2.88 3.29 3iceA1 ASN 275 HB3 0.04 -0.01 0.19 -0.04 2.79 2.97 3iceA1 ASN 275 HD21 0.02 -0.26 -0.41 -0.04 7.03 6.34 3iceA1 ASN 275 HD22 0.02 -0.04 -0.09 -0.04 7.74 7.59 3iceA1 THR 276 H 0.03 0.47 0.05 -0.55 8.28 8.29 3iceA1 THR 276 HA 0.02 0.03 0.39 -0.75 4.39 4.08 3iceA1 THR 276 HB 0.01 -0.05 0.06 -0.04 4.32 4.31 3iceA1 THR 276 HG23 0.02 0.04 0.08 -0.04 1.22 1.32 3iceA1 VAL 277 H 0.02 0.57 -0.14 -0.55 8.24 8.13 3iceA1 VAL 277 HA -0.00 -0.03 0.42 -0.75 4.13 3.77 3iceA1 VAL 277 HB -0.05 0.08 0.02 -0.04 2.12 2.13 3iceA1 VAL 277 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.82 3iceA1 VAL 277 HG23 -0.03 -0.04 -0.05 -0.04 0.95 0.79 3iceA1 VAL 278 H 0.08 0.30 -0.50 -0.55 8.24 7.56 3iceA1 VAL 278 HA 0.06 0.18 0.81 -0.75 4.13 4.42 3iceA1 VAL 278 HB 0.14 0.24 0.13 -0.04 2.12 2.58 3iceA1 VAL 278 HG13 0.07 -0.03 0.01 -0.04 0.97 0.98 3iceA1 VAL 278 HG23 0.17 -0.03 -0.11 -0.04 0.95 0.94 3iceA1 PRO 279 HA 0.03 0.03 0.71 -0.51 4.44 4.69 3iceA1 PRO 279 HB2 0.02 -0.16 0.12 -0.04 2.28 2.21 3iceA1 PRO 279 HB3 0.02 0.10 0.07 -0.04 2.02 2.17 3iceA1 PRO 279 HG2 0.02 -0.05 -0.13 -0.04 2.03 1.83 3iceA1 PRO 279 HG3 0.01 0.12 0.00 -0.04 2.03 2.12 3iceA1 PRO 279 HD2 0.03 0.19 -0.18 -0.04 3.68 3.67 3iceA1 PRO 279 HD3 0.03 0.15 -1.08 -0.04 3.65 2.71 3iceA1 ALA 280 H 0.01 0.07 0.13 -0.55 8.40 8.06 3iceA1 ALA 280 HA 0.01 -0.02 0.28 -0.75 4.34 3.85 3iceA1 ALA 280 HB3 0.01 0.11 0.01 -0.04 1.41 1.51 3iceA1 SER 281 H 0.01 0.06 -0.20 -0.55 8.46 7.79 3iceA1 SER 281 HA 0.01 0.19 0.41 -0.75 4.49 4.34 3iceA1 SER 281 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 3iceA1 SER 281 HB3 0.01 0.00 0.22 -0.04 3.93 4.12 3iceA1 GLY 282 H 0.01 -0.01 -0.30 -0.55 8.43 7.58 3iceA1 GLY 282 HA2 0.00 0.00 0.23 -0.51 4.01 3.73 3iceA1 GLY 282 HA3 0.00 0.24 0.71 -0.51 4.01 4.45 3iceA1 LYS 283 H 0.00 0.02 -0.22 -0.55 8.42 7.66 3iceA1 LYS 283 HA 0.00 0.23 0.86 -0.75 4.32 4.66 3iceA1 LYS 283 HB2 -0.00 0.09 -0.13 -0.04 1.87 1.79 3iceA1 LYS 283 HB3 0.00 -0.12 0.06 -0.04 1.79 1.69 3iceA1 LYS 283 HG2 0.00 -0.02 -0.11 -0.04 1.46 1.29 3iceA1 LYS 283 HG3 -0.00 0.07 -0.00 -0.04 1.46 1.49 3iceA1 LYS 283 HD2 -0.00 0.05 -0.04 -0.04 1.69 1.66 3iceA1 LYS 283 HD3 -0.00 -0.08 -0.04 -0.04 1.68 1.52 3iceA1 LYS 283 HE2 -0.00 -0.04 -0.08 -0.04 2.99 2.83 3iceA1 LYS 283 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 3iceA1 VAL 284 H 0.00 0.35 0.08 -0.55 8.24 8.12 3iceA1 VAL 284 HA 0.00 0.16 0.87 -0.75 4.13 4.42 3iceA1 VAL 284 HB 0.00 0.00 0.07 -0.04 2.12 2.15 3iceA1 VAL 284 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 3iceA1 VAL 284 HG23 0.01 0.02 -0.27 -0.04 0.95 0.67 3iceA1 LEU 285 H 0.00 0.43 0.16 -0.55 8.37 8.42 3iceA1 LEU 285 HA -0.00 0.15 0.84 -0.75 4.35 4.59 3iceA1 LEU 285 HB2 -0.00 -0.01 -0.16 -0.04 1.64 1.43 3iceA1 LEU 285 HB3 -0.00 0.04 -0.04 -0.04 1.64 1.59 3iceA1 LEU 285 HG -0.00 -0.07 0.14 -0.04 1.64 1.67 3iceA1 LEU 285 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 3iceA1 LEU 285 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.77 3iceA1 THR 286 H -0.00 0.14 0.13 -0.55 8.28 7.99 3iceA1 THR 286 HA -0.00 0.01 0.38 -0.75 4.39 4.02 3iceA1 THR 286 HB -0.00 -0.01 -0.01 -0.04 4.32 4.25 3iceA1 THR 286 HG23 -0.01 -0.09 -0.28 -0.04 1.22 0.80 3iceA1 GLY 287 H -0.00 0.02 -0.09 -0.55 8.43 7.81 3iceA1 GLY 287 HA2 0.00 -0.02 0.02 -0.51 4.01 3.50 3iceA1 GLY 287 HA3 0.00 0.03 0.21 -0.51 4.01 3.74 3iceA1 GLY 288 H 0.00 0.09 0.11 -0.55 8.43 8.08 3iceA1 GLY 288 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 3iceA1 GLY 288 HA3 0.00 0.17 0.85 -0.51 4.01 4.52 3iceA1 VAL 289 H 0.00 0.16 0.07 -0.55 8.24 7.92 3iceA1 VAL 289 HA 0.01 0.16 0.74 -0.75 4.13 4.28 3iceA1 VAL 289 HB -0.01 0.18 0.01 -0.04 2.12 2.26 3iceA1 VAL 289 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.67 3iceA1 VAL 289 HG23 -0.01 -0.02 -0.30 -0.04 0.95 0.58 3iceA1 ASP 290 H 0.02 0.28 0.15 -0.55 8.40 8.30 3iceA1 ASP 290 HA 0.01 0.16 1.06 -0.75 4.63 5.10 3iceA1 ASP 290 HB2 0.02 0.00 -0.05 -0.04 2.71 2.64 3iceA1 ASP 290 HB3 0.03 0.13 0.13 -0.04 2.70 2.95 3iceA1 ALA 291 H 0.01 0.26 0.18 -0.55 8.40 8.30 3iceA1 ALA 291 HA 0.01 0.07 0.36 -0.75 4.34 4.03 3iceA1 ALA 291 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 3iceA1 ASN 292 H 0.02 0.08 -0.11 -0.55 8.53 7.97 3iceA1 ASN 292 HA 0.02 0.07 0.43 -0.75 4.76 4.52 3iceA1 ASN 292 HB2 0.03 0.22 0.04 -0.04 2.88 3.13 3iceA1 ASN 292 HB3 0.03 0.06 0.11 -0.04 2.79 2.95 3iceA1 ASN 292 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 3iceA1 ASN 292 HD22 0.02 0.16 -0.09 -0.04 7.74 7.79 3iceA1 ALA 293 H 0.04 0.40 -0.43 -0.55 8.40 7.86 3iceA1 ALA 293 HA 0.07 0.19 0.70 -0.75 4.34 4.55 3iceA1 ALA 293 HB3 0.07 0.00 -0.01 -0.04 1.41 1.44 3iceA1 LEU 294 H 0.03 0.31 0.01 -0.55 8.37 8.17 3iceA1 LEU 294 HA -0.01 0.05 0.47 -0.75 4.35 4.10 3iceA1 LEU 294 HB2 0.03 0.08 0.13 -0.04 1.64 1.84 3iceA1 LEU 294 HB3 -0.01 0.03 -0.06 -0.04 1.64 1.57 3iceA1 LEU 294 HG -0.04 -0.02 -0.06 -0.04 1.64 1.48 3iceA1 LEU 294 HD13 0.00 -0.01 -0.20 -0.04 0.93 0.68 3iceA1 LEU 294 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 3iceA1 HIS 295 H 0.11 0.27 -0.15 -0.55 8.41 8.10 3iceA1 HIS 295 HA -0.00 0.05 0.21 -0.75 4.63 4.13 3iceA1 HIS 295 HB2 -0.01 -0.01 0.08 -0.04 3.26 3.28 3iceA1 HIS 295 HB3 -0.03 0.09 0.01 -0.04 3.20 3.23 3iceA1 HIS 295 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3iceA1 HIS 295 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 3iceA1 ARG 296 H -0.09 0.18 -0.57 -0.55 8.46 7.43 3iceA1 ARG 296 HA -0.32 0.06 0.25 -0.75 4.34 3.58 3iceA1 ARG 296 HB2 -1.03 0.10 0.15 -0.04 1.90 1.08 3iceA1 ARG 296 HB3 -1.48 -0.04 -0.01 -0.04 1.80 0.23 3iceA1 ARG 296 HG2 -0.06 0.20 0.18 -0.04 1.67 1.95 3iceA1 ARG 296 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.67 3iceA1 ARG 296 HD2 0.06 -0.10 -0.13 -0.04 3.22 3.01 3iceA1 ARG 296 HD3 0.09 0.02 0.02 -0.04 3.22 3.31 3iceA1 PRO 297 HA 0.03 0.04 0.39 -0.51 4.44 4.40 3iceA1 PRO 297 HB2 0.59 0.01 -0.07 -0.04 2.28 2.77 3iceA1 PRO 297 HB3 0.25 -0.03 -0.00 -0.04 2.02 2.20 3iceA1 PRO 297 HG2 0.14 0.14 0.06 -0.04 2.03 2.33 3iceA1 PRO 297 HG3 0.16 -0.04 0.11 -0.04 2.03 2.22 3iceA1 PRO 297 HD2 -0.16 0.23 0.03 -0.04 3.68 3.74 3iceA1 PRO 297 HD3 -0.36 0.04 0.16 -0.04 3.65 3.45 3iceA1 LYS 298 H 0.07 0.38 -0.57 -0.55 8.42 7.75 3iceA1 LYS 298 HA 0.41 0.03 0.57 -0.75 4.32 4.57 3iceA1 LYS 298 HB2 0.03 0.13 -0.02 -0.04 1.87 1.97 3iceA1 LYS 298 HB3 0.11 -0.00 -0.04 -0.04 1.79 1.82 3iceA1 LYS 298 HG2 0.35 -0.06 -0.08 -0.04 1.46 1.63 3iceA1 LYS 298 HG3 0.08 0.16 -0.05 -0.04 1.46 1.62 3iceA1 LYS 298 HD2 0.06 -0.04 -0.10 -0.04 1.69 1.57 3iceA1 LYS 298 HD3 0.12 0.05 -0.03 -0.04 1.68 1.77 3iceA1 LYS 298 HE2 -0.10 -0.05 -0.11 -0.04 2.99 2.68 3iceA1 LYS 298 HE3 -0.04 -0.09 -0.08 -0.04 2.99 2.74 3iceA1 ARG 299 H -0.11 0.48 -0.14 -0.55 8.46 8.13 3iceA1 ARG 299 HA -0.09 0.12 0.56 -0.75 4.34 4.18 3iceA1 ARG 299 HB2 -0.25 0.08 0.16 -0.04 1.90 1.85 3iceA1 ARG 299 HB3 -0.15 -0.04 -0.01 -0.04 1.80 1.56 3iceA1 ARG 299 HG2 -0.29 -0.03 -0.08 -0.04 1.67 1.23 3iceA1 ARG 299 HG3 -1.05 0.02 -0.00 -0.04 1.67 0.60 3iceA1 ARG 299 HD2 -0.13 -0.02 -0.03 -0.04 3.22 3.00 3iceA1 ARG 299 HD3 -0.10 0.04 -0.02 -0.04 3.22 3.11 3iceA1 PHE 300 H 0.12 0.31 -0.09 -0.55 8.34 8.13 3iceA1 PHE 300 HA -0.06 0.12 0.53 -0.75 4.62 4.46 3iceA1 PHE 300 HB2 0.02 -0.01 -0.02 -0.04 3.15 3.10 3iceA1 PHE 300 HB3 0.01 -0.03 0.09 -0.04 3.06 3.09 3iceA1 PHE 300 HD2 0.04 0.04 -0.24 -0.04 7.28 7.08 3iceA1 PHE 300 HE2 0.03 0.02 -0.11 -0.04 7.38 7.28 3iceA1 PHE 300 HZ 0.02 -0.03 -0.13 -0.04 7.32 7.14 3iceA1 PHE 301 H 0.29 0.41 -0.20 -0.55 8.34 8.28 3iceA1 PHE 301 HA -0.11 0.07 0.43 -0.75 4.62 4.26 3iceA1 PHE 301 HB2 -0.26 -0.05 0.09 -0.04 3.15 2.89 3iceA1 PHE 301 HB3 -0.14 0.00 0.19 -0.04 3.06 3.07 3iceA1 PHE 301 HD2 -0.05 -0.03 -0.04 -0.04 7.28 7.12 3iceA1 PHE 301 HE2 -0.02 0.11 -0.05 -0.04 7.38 7.38 3iceA1 PHE 301 HZ -0.03 0.04 -0.33 -0.04 7.32 6.96 3iceA1 GLY 302 H 0.08 0.42 -0.07 -0.55 8.43 8.32 3iceA1 GLY 302 HA2 -0.26 0.05 0.43 -0.51 4.01 3.72 3iceA1 GLY 302 HA3 -0.05 0.06 0.37 -0.51 4.01 3.88 3iceA1 ALA 303 H -0.22 0.09 -1.44 -0.55 8.40 6.28 3iceA1 ALA 303 HA -0.13 0.07 0.57 -0.75 4.34 4.10 3iceA1 ALA 303 HB3 -0.29 0.10 0.03 -0.04 1.41 1.21 3iceA1 ALA 304 H -0.29 0.29 -0.15 -0.55 8.40 7.71 3iceA1 ALA 304 HA -0.11 0.01 0.47 -0.75 4.34 3.96 3iceA1 ALA 304 HB3 -0.24 -0.00 0.07 -0.04 1.41 1.20 3iceA1 ARG 305 H -0.04 0.40 0.35 -0.55 8.46 8.62 3iceA1 ARG 305 HA -0.08 0.09 0.46 -0.75 4.34 4.06 3iceA1 ARG 305 HB2 -0.06 -0.09 0.06 -0.04 1.90 1.77 3iceA1 ARG 305 HB3 -0.03 0.21 -0.08 -0.04 1.80 1.87 3iceA1 ARG 305 HG2 0.12 0.04 -0.21 -0.04 1.67 1.57 3iceA1 ARG 305 HG3 -0.06 -0.10 -0.30 -0.04 1.67 1.16 3iceA1 ARG 305 HD2 -0.04 -0.05 -0.16 -0.04 3.22 2.93 3iceA1 ARG 305 HD3 0.01 -0.03 -0.17 -0.04 3.22 2.99 3iceA1 ASN 306 H -0.08 0.26 0.26 -0.55 8.53 8.42 3iceA1 ASN 306 HA -0.05 0.08 0.93 -0.75 4.76 4.96 3iceA1 ASN 306 HB2 -0.04 0.05 -0.03 -0.04 2.88 2.82 3iceA1 ASN 306 HB3 -0.06 0.37 0.05 -0.04 2.79 3.10 3iceA1 ASN 306 HD21 -0.01 -0.08 -0.16 -0.04 7.03 6.73 3iceA1 ASN 306 HD22 -0.01 0.14 -0.52 -0.04 7.74 7.30 3iceA1 VAL 307 H -0.08 0.29 0.11 -0.55 8.24 8.01 3iceA1 VAL 307 HA -0.11 0.26 0.88 -0.75 4.13 4.40 3iceA1 VAL 307 HB -0.11 0.27 0.01 -0.04 2.12 2.25 3iceA1 VAL 307 HG13 -0.13 -0.14 0.04 -0.04 0.97 0.70 3iceA1 VAL 307 HG23 -0.26 0.01 -0.13 -0.04 0.95 0.52 3iceA1 GLU 308 H -0.07 0.46 0.34 -0.55 8.60 8.78 3iceA1 GLU 308 HA -0.04 0.12 0.62 -0.75 4.29 4.24 3iceA1 GLU 308 HB2 -0.04 0.06 0.06 -0.04 2.09 2.13 3iceA1 GLU 308 HB3 -0.04 -0.06 0.18 -0.04 1.99 2.02 3iceA1 GLU 308 HG2 -0.03 -0.02 -0.15 -0.04 2.34 2.11 3iceA1 GLU 308 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.33 3iceA1 GLU 309 H -0.07 0.05 0.14 -0.55 8.60 8.18 3iceA1 GLU 309 HA -0.04 0.03 0.47 -0.75 4.29 4.00 3iceA1 GLU 309 HB2 -0.08 0.07 0.14 -0.04 2.09 2.19 3iceA1 GLU 309 HB3 -0.04 0.03 0.11 -0.04 1.99 2.04 3iceA1 GLU 309 HG2 -0.04 0.02 0.08 -0.04 2.34 2.36 3iceA1 GLU 309 HG3 -0.04 -0.01 0.08 -0.04 2.34 2.32 3iceA1 GLY 310 H -0.07 0.02 -0.61 -0.55 8.43 7.23 3iceA1 GLY 310 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 3iceA1 GLY 310 HA3 -0.03 0.14 0.63 -0.51 4.01 4.24 3iceA1 GLY 311 H -0.02 0.07 -0.01 -0.55 8.43 7.93 3iceA1 GLY 311 HA2 -0.01 0.01 0.24 -0.51 4.01 3.74 3iceA1 GLY 311 HA3 -0.05 0.23 0.70 -0.51 4.01 4.38 3iceA1 SER 312 H -0.01 0.89 0.46 -0.55 8.46 9.26 3iceA1 SER 312 HA -0.04 0.16 0.92 -0.75 4.49 4.77 3iceA1 SER 312 HB2 -0.02 -0.10 0.17 -0.04 3.95 3.96 3iceA1 SER 312 HB3 -0.03 -0.07 0.04 -0.04 3.93 3.83 3iceA1 LEU 313 H -0.03 0.40 0.25 -0.55 8.37 8.46 3iceA1 LEU 313 HA -0.01 0.43 1.25 -0.75 4.35 5.27 3iceA1 LEU 313 HB2 0.08 -0.01 0.01 -0.04 1.64 1.67 3iceA1 LEU 313 HB3 0.06 0.04 0.24 -0.04 1.64 1.93 3iceA1 LEU 313 HG -0.06 -0.07 -0.27 -0.04 1.64 1.20 3iceA1 LEU 313 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.78 3iceA1 LEU 313 HD23 0.04 0.04 -0.08 -0.04 0.89 0.85 3iceA1 THR 314 H -0.03 0.57 0.40 -0.55 8.28 8.67 3iceA1 THR 314 HA -0.07 0.35 1.03 -0.75 4.39 4.95 3iceA1 THR 314 HB -0.03 -0.03 0.17 -0.04 4.32 4.38 3iceA1 THR 314 HG23 -0.03 0.05 -0.11 -0.04 1.22 1.09 3iceA1 ILE 315 H -0.11 0.38 0.28 -0.55 8.25 8.25 3iceA1 ILE 315 HA -0.02 0.27 1.11 -0.75 4.18 4.79 3iceA1 ILE 315 HB -0.12 0.02 0.23 -0.04 1.89 1.97 3iceA1 ILE 315 HG12 -0.18 -0.05 -0.16 -0.04 1.49 1.07 3iceA1 ILE 315 HG13 -0.19 -0.02 -0.04 -0.04 1.21 0.92 3iceA1 ILE 315 HG23 0.07 -0.03 -0.11 -0.04 0.93 0.81 3iceA1 ILE 315 HD13 -0.47 0.02 0.01 -0.04 0.88 0.41 3iceA1 ILE 316 H 0.04 0.69 0.31 -0.55 8.25 8.75 3iceA1 ILE 316 HA 0.09 0.24 0.95 -0.75 4.18 4.70 3iceA1 ILE 316 HB 0.03 -0.03 0.11 -0.04 1.89 1.97 3iceA1 ILE 316 HG12 0.01 0.01 -0.33 -0.04 1.49 1.15 3iceA1 ILE 316 HG13 0.02 0.02 -0.15 -0.04 1.21 1.05 3iceA1 ILE 316 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.67 3iceA1 ILE 316 HD13 0.03 0.01 -0.19 -0.04 0.88 0.69 3iceA1 ALA 317 H 0.12 0.44 0.18 -0.55 8.40 8.59 3iceA1 ALA 317 HA 0.04 0.37 1.04 -0.75 4.34 5.03 3iceA1 ALA 317 HB3 0.03 -0.04 0.02 -0.04 1.41 1.38 3iceA1 THR 318 H -0.01 0.21 0.34 -0.55 8.28 8.27 3iceA1 THR 318 HA -0.01 0.29 1.09 -0.75 4.39 5.01 3iceA1 THR 318 HB -0.00 0.13 0.09 -0.04 4.32 4.50 3iceA1 THR 318 HG23 0.00 0.06 -0.15 -0.04 1.22 1.09 3iceA1 ALA 319 H -0.00 0.70 0.23 -0.55 8.40 8.77 3iceA1 ALA 319 HA 0.03 -0.07 0.96 -0.75 4.34 4.50 3iceA1 ALA 319 HB3 0.10 0.03 -0.03 -0.04 1.41 1.47 3iceA1 LEU 320 H 0.05 0.08 0.23 -0.55 8.37 8.18 3iceA1 LEU 320 HA -0.01 0.51 0.98 -0.75 4.35 5.08 3iceA1 LEU 320 HB2 0.01 -0.07 0.10 -0.04 1.64 1.64 3iceA1 LEU 320 HB3 -0.01 0.05 0.08 -0.04 1.64 1.72 3iceA1 LEU 320 HG 0.00 0.15 -0.02 -0.04 1.64 1.73 3iceA1 LEU 320 HD13 0.01 -0.07 -0.15 -0.04 0.93 0.69 3iceA1 LEU 320 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 3iceA1 ILE 321 H -0.05 0.35 0.06 -0.55 8.25 8.05 3iceA1 ILE 321 HA -0.13 0.12 0.66 -0.75 4.18 4.07 3iceA1 ILE 321 HB -0.28 -0.09 0.04 -0.04 1.89 1.52 3iceA1 ILE 321 HG12 -0.11 -0.03 -0.32 -0.04 1.49 0.99 3iceA1 ILE 321 HG13 -0.08 -0.02 -0.36 -0.04 1.21 0.71 3iceA1 ILE 321 HG23 -0.64 0.03 -0.28 -0.04 0.93 0.00 3iceA1 ILE 321 HD13 -0.05 0.04 -0.13 -0.04 0.88 0.69 3iceA1 ASP 322 H -0.13 0.19 0.07 -0.55 8.40 7.98 3iceA1 ASP 322 HA -0.05 0.01 0.26 -0.75 4.63 4.09 3iceA1 ASP 322 HB2 -0.03 0.03 0.16 -0.04 2.71 2.82 3iceA1 ASP 322 HB3 -0.06 0.01 0.05 -0.04 2.70 2.66 3iceA1 THR 323 H -0.04 -0.09 -0.46 -0.55 8.28 7.14 3iceA1 THR 323 HA -0.02 0.22 0.76 -0.75 4.39 4.59 3iceA1 THR 323 HB -0.01 0.03 0.03 -0.04 4.32 4.33 3iceA1 THR 323 HG23 -0.02 0.02 -0.18 -0.04 1.22 0.99 3iceA1 GLY 324 H -0.02 -0.10 0.05 -0.55 8.43 7.82 3iceA1 GLY 324 HA2 -0.01 -0.00 0.20 -0.51 4.01 3.68 3iceA1 GLY 324 HA3 -0.01 0.29 0.90 -0.51 4.01 4.68 3iceA1 SER 325 H -0.01 0.05 0.07 -0.55 8.46 8.03 3iceA1 SER 325 HA -0.00 0.15 0.72 -0.75 4.49 4.60 3iceA1 SER 325 HB2 -0.00 0.08 -0.20 -0.04 3.95 3.78 3iceA1 SER 325 HB3 -0.00 0.01 0.10 -0.04 3.93 3.99 3iceA1 LYS 326 H -0.00 0.21 0.04 -0.55 8.42 8.12 3iceA1 LYS 326 HA 0.00 0.01 0.22 -0.75 4.32 3.79 3iceA1 LYS 326 HB2 -0.00 0.23 0.03 -0.04 1.87 2.08 3iceA1 LYS 326 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.83 3iceA1 LYS 326 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.45 3iceA1 LYS 326 HG3 -0.00 0.01 0.10 -0.04 1.46 1.53 3iceA1 LYS 326 HD2 -0.00 0.11 -0.04 -0.04 1.69 1.71 3iceA1 LYS 326 HD3 -0.00 -0.06 0.00 -0.04 1.68 1.58 3iceA1 LYS 326 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 3iceA1 LYS 326 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 3iceA1 ASP 328 HA 0.02 -0.07 0.39 -0.75 4.63 4.21 3iceA1 ASP 328 HB2 0.00 -0.09 -0.07 -0.04 2.71 2.51 3iceA1 ASP 328 HB3 0.01 -0.01 0.03 -0.04 2.70 2.70 3iceA1 GLU 329 H 0.01 0.48 -1.28 -0.55 8.60 7.26 3iceA1 GLU 329 HA 0.07 -0.00 0.43 -0.75 4.29 4.04 3iceA1 GLU 329 HB2 0.02 0.02 0.10 -0.04 2.09 2.18 3iceA1 GLU 329 HB3 0.04 -0.02 0.03 -0.04 1.99 1.99 3iceA1 GLU 329 HG2 0.01 0.16 -0.04 -0.04 2.34 2.43 3iceA1 GLU 329 HG3 0.01 -0.05 -0.12 -0.04 2.34 2.13 3iceA1 VAL 330 H -0.00 0.61 0.23 -0.55 8.24 8.52 3iceA1 VAL 330 HA -0.03 0.05 0.44 -0.75 4.13 3.84 3iceA1 VAL 330 HB -0.03 0.08 0.04 -0.04 2.12 2.17 3iceA1 VAL 330 HG13 -0.08 -0.00 -0.25 -0.04 0.97 0.59 3iceA1 VAL 330 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.91 3iceA1 ILE 331 H -0.05 0.12 -0.47 -0.55 8.25 7.31 3iceA1 ILE 331 HA -0.36 0.07 0.30 -0.75 4.18 3.43 3iceA1 ILE 331 HB -0.01 0.10 0.22 -0.04 1.89 2.16 3iceA1 ILE 331 HG12 -0.09 0.02 -0.02 -0.04 1.49 1.36 3iceA1 ILE 331 HG13 -0.04 -0.00 -0.06 -0.04 1.21 1.06 3iceA1 ILE 331 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.81 3iceA1 ILE 331 HD13 0.03 0.00 0.04 -0.04 0.88 0.91 3iceA1 TYR 332 H 0.11 0.63 0.16 -0.55 8.29 8.64 3iceA1 TYR 332 HA 0.01 -0.03 0.39 -0.75 4.56 4.18 3iceA1 TYR 332 HB2 0.01 0.03 0.16 -0.04 3.06 3.21 3iceA1 TYR 332 HB3 -0.01 0.12 0.23 -0.04 2.98 3.28 3iceA1 TYR 332 HD2 0.01 0.00 -0.09 -0.04 7.15 7.03 3iceA1 TYR 332 HE2 0.12 0.02 -0.08 -0.04 6.85 6.86 3iceA1 GLU 333 H -0.02 0.40 -0.63 -0.55 8.60 7.80 3iceA1 GLU 333 HA -0.35 0.04 0.41 -0.75 4.29 3.64 3iceA1 GLU 333 HB2 -0.03 0.07 0.15 -0.04 2.09 2.24 3iceA1 GLU 333 HB3 -0.05 -0.07 0.01 -0.04 1.99 1.84 3iceA1 GLU 333 HG2 0.10 -0.04 -0.00 -0.04 2.34 2.36 3iceA1 GLU 333 HG3 0.28 -0.02 0.03 -0.04 2.34 2.59 3iceA1 GLU 334 H -0.29 0.52 -0.09 -0.55 8.60 8.19 3iceA1 GLU 334 HA -0.12 0.08 0.65 -0.75 4.29 4.15 3iceA1 GLU 334 HB2 -0.51 0.07 0.17 -0.04 2.09 1.78 3iceA1 GLU 334 HB3 -0.24 -0.04 0.00 -0.04 1.99 1.67 3iceA1 GLU 334 HG2 -0.16 0.22 0.05 -0.04 2.34 2.41 3iceA1 GLU 334 HG3 -0.13 -0.11 -0.03 -0.04 2.34 2.03 3iceA1 PHE 335 H -0.43 0.41 0.00 -0.55 8.34 7.78 3iceA1 PHE 335 HA -0.00 0.12 0.69 -0.75 4.62 4.67 3iceA1 PHE 335 HB2 -0.26 0.00 -0.02 -0.04 3.15 2.83 3iceA1 PHE 335 HB3 -0.58 0.03 -0.04 -0.04 3.06 2.43 3iceA1 PHE 335 HD2 -0.10 -0.00 -0.14 -0.04 7.28 6.99 3iceA1 PHE 335 HE2 -0.03 -0.07 -0.29 -0.04 7.38 6.94 3iceA1 PHE 335 HZ -0.03 -0.06 -0.13 -0.04 7.32 7.06 3iceA1 LYS 336 H -0.22 0.34 -0.23 -0.55 8.42 7.75 3iceA1 LYS 336 HA -0.12 0.00 0.30 -0.75 4.32 3.75 3iceA1 LYS 336 HB2 -0.89 0.31 0.22 -0.04 1.87 1.48 3iceA1 LYS 336 HB3 -0.28 0.03 0.06 -0.04 1.79 1.55 3iceA1 LYS 336 HG2 -0.08 0.09 -0.11 -0.04 1.46 1.32 3iceA1 LYS 336 HG3 -0.25 -0.06 -0.01 -0.04 1.46 1.09 3iceA1 LYS 336 HD2 -0.06 0.01 -0.09 -0.04 1.69 1.51 3iceA1 LYS 336 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.55 3iceA1 LYS 336 HE2 -0.83 -0.01 -0.07 -0.04 2.99 2.04 3iceA1 LYS 336 HE3 -0.22 0.14 0.07 -0.04 2.99 2.93 3iceA1 GLY 337 H -0.04 0.12 -0.50 -0.55 8.43 7.46 3iceA1 GLY 337 HA2 0.01 0.04 0.34 -0.51 4.01 3.90 3iceA1 GLY 337 HA3 0.01 -0.04 0.22 -0.51 4.01 3.69 3iceA1 THR 338 H 0.14 0.08 -0.22 -0.55 8.28 7.74 3iceA1 THR 338 HA 0.09 -0.01 0.27 -0.75 4.39 3.98 3iceA1 THR 338 HB 0.14 -0.00 0.01 -0.04 4.32 4.43 3iceA1 THR 338 HG23 0.17 0.00 0.09 -0.04 1.22 1.44 3iceA1 GLY 339 H 0.29 0.37 -0.08 -0.55 8.43 8.47 3iceA1 GLY 339 HA2 0.09 0.08 0.40 -0.51 4.01 4.07 3iceA1 GLY 339 HA3 0.27 -0.08 0.33 -0.51 4.01 4.02 3iceA1 ASN 340 H 0.03 0.19 0.23 -0.55 8.53 8.43 3iceA1 ASN 340 HA 0.06 0.23 0.73 -0.75 4.76 5.02 3iceA1 ASN 340 HB2 0.06 -0.04 0.18 -0.04 2.88 3.03 3iceA1 ASN 340 HB3 0.07 0.04 0.11 -0.04 2.79 2.96 3iceA1 ASN 340 HD21 -0.05 0.04 0.09 -0.04 7.03 7.07 3iceA1 ASN 340 HD22 0.01 0.07 0.07 -0.04 7.74 7.84 3iceA1 GLU 342 HA 0.05 -0.11 0.40 -0.75 4.29 3.88 3iceA1 GLU 342 HB2 0.17 -0.15 -0.01 -0.04 2.09 2.06 3iceA1 GLU 342 HB3 0.11 0.04 -0.00 -0.04 1.99 2.09 3iceA1 GLU 342 HG2 0.08 0.25 0.10 -0.04 2.34 2.73 3iceA1 GLU 342 HG3 0.23 -0.14 -0.24 -0.04 2.34 2.14 3iceA1 LEU 343 H -0.03 0.39 0.30 -0.55 8.37 8.48 3iceA1 LEU 343 HA 0.06 0.14 0.89 -0.75 4.35 4.68 3iceA1 LEU 343 HB2 0.02 0.11 -0.13 -0.04 1.64 1.61 3iceA1 LEU 343 HB3 0.00 -0.13 0.16 -0.04 1.64 1.63 3iceA1 LEU 343 HG 0.04 -0.04 -0.26 -0.04 1.64 1.33 3iceA1 LEU 343 HD13 0.04 0.02 -0.03 -0.04 0.93 0.91 3iceA1 LEU 343 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 3iceA1 HIS 344 H 0.17 0.22 0.06 -0.55 8.41 8.31 3iceA1 HIS 344 HA 0.03 0.34 0.94 -0.75 4.63 5.19 3iceA1 HIS 344 HB2 0.01 0.01 0.03 -0.04 3.26 3.27 3iceA1 HIS 344 HB3 0.01 -0.02 -0.01 -0.04 3.20 3.14 3iceA1 HIS 344 HD2 0.04 0.16 -0.39 -0.04 6.97 6.74 3iceA1 HIS 344 HE1 0.29 -0.07 -0.10 -0.04 7.75 7.84 3iceA1 LEU 345 H 0.05 0.49 0.38 -0.55 8.37 8.74 3iceA1 LEU 345 HA 0.07 0.14 1.05 -0.75 4.35 4.86 3iceA1 LEU 345 HB2 0.04 -0.13 0.04 -0.04 1.64 1.54 3iceA1 LEU 345 HB3 0.06 0.17 0.14 -0.04 1.64 1.97 3iceA1 LEU 345 HG 0.04 -0.03 -0.40 -0.04 1.64 1.21 3iceA1 LEU 345 HD13 0.03 -0.03 -0.48 -0.04 0.93 0.42 3iceA1 LEU 345 HD23 0.08 0.04 -0.22 -0.04 0.89 0.74 3iceA1 SER 346 H 0.04 0.48 0.22 -0.55 8.46 8.66 3iceA1 SER 346 HA 0.02 0.22 1.03 -0.75 4.49 5.01 3iceA1 SER 346 HB2 0.02 0.11 -0.09 -0.04 3.95 3.95 3iceA1 SER 346 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 3iceA1 ARG 347 H 0.00 0.16 0.21 -0.55 8.46 8.28 3iceA1 ARG 347 HA 0.02 0.30 0.68 -0.75 4.34 4.59 3iceA1 ARG 347 HB2 0.01 0.05 0.07 -0.04 1.90 1.98 3iceA1 ARG 347 HB3 -0.00 -0.04 0.08 -0.04 1.80 1.81 3iceA1 ARG 347 HG2 0.00 -0.05 0.01 -0.04 1.67 1.59 3iceA1 ARG 347 HG3 0.01 0.02 0.17 -0.04 1.67 1.84 3iceA1 ARG 347 HD2 0.01 -0.06 0.02 -0.04 3.22 3.14 3iceA1 ARG 347 HD3 0.02 0.33 -0.05 -0.04 3.22 3.48 3iceA1 LYS 348 H -0.01 0.05 0.05 -0.55 8.42 7.96 3iceA1 LYS 348 HA -0.02 0.16 0.60 -0.75 4.32 4.32 3iceA1 LYS 348 HB2 -0.02 0.02 -0.00 -0.04 1.87 1.83 3iceA1 LYS 348 HB3 -0.02 0.07 0.08 -0.04 1.79 1.88 3iceA1 LYS 348 HG2 -0.01 0.05 0.04 -0.04 1.46 1.50 3iceA1 LYS 348 HG3 -0.01 -0.10 0.13 -0.04 1.46 1.44 3iceA1 LYS 348 HD2 -0.01 0.04 0.03 -0.04 1.69 1.70 3iceA1 LYS 348 HD3 -0.01 0.03 0.04 -0.04 1.68 1.69 3iceA1 LYS 348 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 3iceA1 LYS 348 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 3iceA1 ILE 349 H -0.02 0.03 -0.27 -0.55 8.25 7.44 3iceA1 ILE 349 HA -0.05 0.10 0.41 -0.75 4.18 3.88 3iceA1 ILE 349 HB -0.02 0.10 -0.06 -0.04 1.89 1.88 3iceA1 ILE 349 HG12 -0.01 -0.05 -0.30 -0.04 1.49 1.09 3iceA1 ILE 349 HG13 -0.01 -0.26 -0.07 -0.04 1.21 0.84 3iceA1 ILE 349 HG23 -0.04 0.08 -0.02 -0.04 0.93 0.90 3iceA1 ILE 349 HD13 0.02 0.05 -0.24 -0.04 0.88 0.67 3iceA1 ALA 350 H -0.03 0.05 -0.47 -0.55 8.40 7.39 3iceA1 ALA 350 HA -0.29 0.21 0.62 -0.75 4.34 4.13 3iceA1 ALA 350 HB3 0.09 0.03 0.12 -0.04 1.41 1.61 3iceA1 GLU 351 H -0.04 0.30 -0.16 -0.55 8.60 8.15 3iceA1 GLU 351 HA -0.01 0.06 0.52 -0.75 4.29 4.11 3iceA1 GLU 351 HB2 -0.02 0.03 0.21 -0.04 2.09 2.26 3iceA1 GLU 351 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.95 3iceA1 GLU 351 HG2 0.00 -0.06 0.09 -0.04 2.34 2.34 3iceA1 GLU 351 HG3 0.00 0.14 0.16 -0.04 2.34 2.60 3iceA1 LYS 352 H -0.09 0.24 -0.46 -0.55 8.42 7.55 3iceA1 LYS 352 HA -0.05 0.07 0.52 -0.75 4.32 4.10 3iceA1 LYS 352 HB2 -0.06 0.01 0.08 -0.04 1.87 1.86 3iceA1 LYS 352 HB3 -0.10 0.11 -0.02 -0.04 1.79 1.73 3iceA1 LYS 352 HG2 -0.06 0.04 0.05 -0.04 1.46 1.45 3iceA1 LYS 352 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.42 3iceA1 LYS 352 HD2 -0.03 -0.06 0.00 -0.04 1.69 1.56 3iceA1 LYS 352 HD3 -0.04 0.05 -0.00 -0.04 1.68 1.64 3iceA1 LYS 352 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 3iceA1 LYS 352 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.89 3iceA1 ARG 353 H -0.16 0.33 -0.95 -0.55 8.46 7.13 3iceA1 ARG 353 HA -0.28 0.06 0.23 -0.75 4.34 3.60 3iceA1 ARG 353 HB2 -0.03 -0.02 -0.35 -0.04 1.90 1.47 3iceA1 ARG 353 HB3 -0.04 0.06 0.16 -0.04 1.80 1.94 3iceA1 ARG 353 HG2 0.10 -0.05 0.05 -0.04 1.67 1.73 3iceA1 ARG 353 HG3 0.22 -0.01 0.04 -0.04 1.67 1.89 3iceA1 ARG 353 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 3iceA1 ARG 353 HD3 0.10 -0.07 -0.00 -0.04 3.22 3.21 3iceA1 VAL 354 H -0.46 0.22 -0.28 -0.55 8.24 7.17 3iceA1 VAL 354 HA -0.22 0.15 0.91 -0.75 4.13 4.21 3iceA1 VAL 354 HB -0.18 0.07 0.09 -0.04 2.12 2.07 3iceA1 VAL 354 HG13 -0.07 0.01 -0.22 -0.04 0.97 0.65 3iceA1 VAL 354 HG23 -0.09 0.03 -0.10 -0.04 0.95 0.75 3iceA1 PHE 355 H -0.01 0.24 0.10 -0.55 8.34 8.12 3iceA1 PHE 355 HA 0.02 0.05 0.66 -0.75 4.62 4.59 3iceA1 PHE 355 HB2 0.01 0.02 -0.04 -0.04 3.15 3.10 3iceA1 PHE 355 HB3 0.01 -0.04 0.01 -0.04 3.06 3.00 3iceA1 PHE 355 HD2 0.01 -0.02 -0.11 -0.04 7.28 7.12 3iceA1 PHE 355 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.20 3iceA1 PHE 355 HZ 0.01 0.00 -0.08 -0.04 7.32 7.21 3iceA1 PRO 356 HA 0.28 -0.01 0.37 -0.51 4.44 4.57 3iceA1 PRO 356 HB2 0.10 0.05 -0.08 -0.04 2.28 2.31 3iceA1 PRO 356 HB3 0.10 -0.01 0.07 -0.04 2.02 2.14 3iceA1 PRO 356 HG2 0.08 0.05 0.05 -0.04 2.03 2.17 3iceA1 PRO 356 HG3 0.07 0.05 -0.01 -0.04 2.03 2.11 3iceA1 PRO 356 HD2 0.07 0.18 0.39 -0.04 3.68 4.29 3iceA1 PRO 356 HD3 0.09 0.00 0.02 -0.04 3.65 3.72 3iceA1 ALA 357 H 0.24 0.13 0.08 -0.55 8.40 8.30 3iceA1 ALA 357 HA 0.02 0.26 0.68 -0.75 4.34 4.55 3iceA1 ALA 357 HB3 0.02 0.05 0.06 -0.04 1.41 1.49 3iceA1 ILE 358 H 0.08 0.41 -0.15 -0.55 8.25 8.03 3iceA1 ILE 358 HA 0.07 0.16 0.94 -0.75 4.18 4.60 3iceA1 ILE 358 HB 0.11 0.01 -0.05 -0.04 1.89 1.93 3iceA1 ILE 358 HG12 0.07 0.03 -0.24 -0.04 1.49 1.31 3iceA1 ILE 358 HG13 0.09 -0.13 -0.29 -0.04 1.21 0.84 3iceA1 ILE 358 HG23 0.08 0.03 -0.25 -0.04 0.93 0.75 3iceA1 ILE 358 HD13 0.08 0.02 -0.16 -0.04 0.88 0.78 3iceA1 ASP 359 H 0.08 0.74 0.20 -0.55 8.40 8.87 3iceA1 ASP 359 HA 0.05 0.11 0.70 -0.75 4.63 4.73 3iceA1 ASP 359 HB2 0.05 -0.03 -0.13 -0.04 2.71 2.56 3iceA1 ASP 359 HB3 0.04 -0.02 0.15 -0.04 2.70 2.84 3iceA1 TYR 360 H 0.17 0.42 0.01 -0.55 8.29 8.34 3iceA1 TYR 360 HA 0.00 0.06 0.19 -0.75 4.56 4.06 3iceA1 TYR 360 HB2 -0.00 0.04 0.09 -0.04 3.06 3.14 3iceA1 TYR 360 HB3 -0.04 -0.04 0.05 -0.04 2.98 2.92 3iceA1 TYR 360 HD2 -0.02 -0.02 -0.12 -0.04 7.15 6.94 3iceA1 TYR 360 HE2 -0.02 -0.02 -0.14 -0.04 6.85 6.63 3iceA1 ASN 361 H 0.05 -0.02 -0.29 -0.55 8.53 7.73 3iceA1 ASN 361 HA -0.13 0.11 0.29 -0.75 4.76 4.28 3iceA1 ASN 361 HB2 -0.09 -0.16 0.03 -0.04 2.88 2.61 3iceA1 ASN 361 HB3 -0.19 0.00 -0.06 -0.04 2.79 2.50 3iceA1 ASN 361 HD21 -0.13 0.38 0.08 -0.04 7.03 7.31 3iceA1 ASN 361 HD22 -0.12 -0.19 -0.03 -0.04 7.74 7.36 3iceA1 ARG 362 H -0.07 0.01 -0.16 -0.55 8.46 7.70 3iceA1 ARG 362 HA -0.12 0.04 0.40 -0.75 4.34 3.91 3iceA1 ARG 362 HB2 -0.13 -0.14 0.07 -0.04 1.90 1.66 3iceA1 ARG 362 HB3 -0.08 -0.02 0.03 -0.04 1.80 1.69 3iceA1 ARG 362 HG2 -0.71 0.04 -0.09 -0.04 1.67 0.87 3iceA1 ARG 362 HG3 -0.26 0.03 0.03 -0.04 1.67 1.42 3iceA1 ARG 362 HD2 -0.52 -0.05 -0.05 -0.04 3.22 2.55 3iceA1 ARG 362 HD3 -0.46 -0.03 -0.04 -0.04 3.22 2.64 3iceA1 SER 363 H -0.04 0.31 -0.14 -0.55 8.46 8.05 3iceA1 SER 363 HA 0.09 0.02 0.33 -0.75 4.49 4.18 3iceA1 SER 363 HB2 -0.11 0.09 -0.03 -0.04 3.95 3.86 3iceA1 SER 363 HB3 -0.01 0.05 0.14 -0.04 3.93 4.07 3iceA1 GLY 364 H -0.00 0.50 0.30 -0.55 8.43 8.68 3iceA1 GLY 364 HA2 -0.08 0.29 0.44 -0.51 4.01 4.15 3iceA1 GLY 364 HA3 -0.07 0.08 0.79 -0.51 4.01 4.30 3iceA1 THR 365 H -0.01 0.15 0.29 -0.55 8.28 8.16 3iceA1 THR 365 HA 0.03 0.38 1.33 -0.75 4.39 5.38 3iceA1 THR 365 HB 0.03 0.01 0.01 -0.04 4.32 4.32 3iceA1 THR 365 HG23 0.02 0.09 -0.22 -0.04 1.22 1.08 3iceA1 ARG 366 H 0.04 0.73 0.25 -0.55 8.46 8.92 3iceA1 ARG 366 HA 0.03 0.03 0.70 -0.75 4.34 4.34 3iceA1 ARG 366 HB2 0.05 -0.01 0.18 -0.04 1.90 2.08 3iceA1 ARG 366 HB3 0.02 -0.11 0.08 -0.04 1.80 1.75 3iceA1 ARG 366 HG2 0.03 -0.07 0.01 -0.04 1.67 1.59 3iceA1 ARG 366 HG3 0.04 0.15 -0.00 -0.04 1.67 1.81 3iceA1 ARG 366 HD2 0.05 0.23 0.15 -0.04 3.22 3.61 3iceA1 ARG 366 HD3 0.06 -0.09 0.06 -0.04 3.22 3.21 3iceA1 LYS 367 H 0.00 0.10 0.19 -0.55 8.42 8.16 3iceA1 LYS 367 HA -0.03 -0.07 0.38 -0.75 4.32 3.85 3iceA1 LYS 367 HB2 -0.06 0.26 0.02 -0.04 1.87 2.06 3iceA1 LYS 367 HB3 -0.09 -0.06 0.18 -0.04 1.79 1.78 3iceA1 LYS 367 HG2 -0.20 -0.04 -0.05 -0.04 1.46 1.13 3iceA1 LYS 367 HG3 -0.70 0.03 -0.05 -0.04 1.46 0.70 3iceA1 LYS 367 HD2 -0.22 0.00 0.03 -0.04 1.69 1.46 3iceA1 LYS 367 HD3 -0.14 -0.04 0.06 -0.04 1.68 1.52 3iceA1 LYS 367 HE2 -0.44 0.04 0.01 -0.04 2.99 2.55 3iceA1 LYS 367 HE3 -0.47 0.00 0.01 -0.04 2.99 2.49 3iceA1 GLU 368 H 0.07 0.15 -0.04 -0.55 8.60 8.24 3iceA1 GLU 368 HA 0.05 0.19 0.27 -0.75 4.29 4.04 3iceA1 GLU 368 HB2 0.19 -0.07 0.08 -0.04 2.09 2.25 3iceA1 GLU 368 HB3 0.14 0.02 -0.08 -0.04 1.99 2.03 3iceA1 GLU 368 HG2 0.06 0.06 0.01 -0.04 2.34 2.43 3iceA1 GLU 368 HG3 0.06 0.10 -0.10 -0.04 2.34 2.36 3iceA1 GLU 369 H 0.02 0.05 -0.22 -0.55 8.60 7.91 3iceA1 GLU 369 HA -0.01 0.12 0.35 -0.75 4.29 4.00 3iceA1 GLU 369 HB2 -0.06 0.00 0.08 -0.04 2.09 2.07 3iceA1 GLU 369 HB3 -0.06 -0.01 0.06 -0.04 1.99 1.95 3iceA1 GLU 369 HG2 -0.03 0.11 -0.31 -0.04 2.34 2.07 3iceA1 GLU 369 HG3 -0.05 -0.02 -0.06 -0.04 2.34 2.17 3iceA1 LEU 370 H -0.00 0.30 -0.48 -0.55 8.37 7.63 3iceA1 LEU 370 HA -0.01 0.04 0.57 -0.75 4.35 4.20 3iceA1 LEU 370 HB2 0.01 0.22 -0.03 -0.04 1.64 1.80 3iceA1 LEU 370 HB3 0.01 0.02 0.14 -0.04 1.64 1.77 3iceA1 LEU 370 HG -0.03 -0.06 -0.01 -0.04 1.64 1.50 3iceA1 LEU 370 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.87 3iceA1 LEU 370 HD23 -0.02 -0.04 -0.12 -0.04 0.89 0.67 3iceA1 LEU 371 H 0.01 0.36 -0.40 -0.55 8.37 7.79 3iceA1 LEU 371 HA 0.01 0.20 0.77 -0.75 4.35 4.58 3iceA1 LEU 371 HB2 0.02 0.11 -0.12 -0.04 1.64 1.61 3iceA1 LEU 371 HB3 0.01 -0.12 -0.08 -0.04 1.64 1.42 3iceA1 LEU 371 HG 0.01 0.09 -0.53 -0.04 1.64 1.16 3iceA1 LEU 371 HD13 0.02 -0.09 -0.24 -0.04 0.93 0.58 3iceA1 LEU 371 HD23 0.01 -0.01 -0.52 -0.04 0.89 0.34 3iceA1 THR 372 H 0.00 0.23 -0.19 -0.55 8.28 7.78 3iceA1 THR 372 HA -0.01 0.12 0.88 -0.75 4.39 4.64 3iceA1 THR 372 HB 0.01 -0.09 -0.12 -0.04 4.32 4.07 3iceA1 THR 372 HG23 0.04 0.04 -0.25 -0.04 1.22 1.00 3iceA1 THR 373 H -0.04 0.12 0.10 -0.55 8.28 7.91 3iceA1 THR 373 HA -0.03 0.16 0.56 -0.75 4.39 4.33 3iceA1 THR 373 HB -0.04 -0.04 0.10 -0.04 4.32 4.30 3iceA1 THR 373 HG23 -0.03 0.05 0.04 -0.04 1.22 1.24 3iceA1 GLN 374 H -0.03 0.19 0.18 -0.55 8.47 8.26 3iceA1 GLN 374 HA -0.06 0.12 0.32 -0.75 4.36 3.99 3iceA1 GLN 374 HB2 -0.02 -0.07 0.10 -0.04 2.15 2.12 3iceA1 GLN 374 HB3 -0.04 0.04 0.02 -0.04 2.02 2.00 3iceA1 GLN 374 HG2 -0.04 0.05 0.16 -0.04 2.40 2.53 3iceA1 GLN 374 HG3 -0.03 -0.01 0.08 -0.04 2.39 2.39 3iceA1 GLN 374 HE21 -0.07 -0.00 0.03 -0.04 6.97 6.88 3iceA1 GLN 374 HE22 -0.05 0.04 0.05 -0.04 7.69 7.69 3iceA1 GLU 375 H -0.03 -0.01 -0.43 -0.55 8.60 7.58 3iceA1 GLU 375 HA 0.04 0.08 0.39 -0.75 4.29 4.05 3iceA1 GLU 375 HB2 -0.11 -0.07 0.09 -0.04 2.09 1.95 3iceA1 GLU 375 HB3 0.01 0.08 -0.01 -0.04 1.99 2.03 3iceA1 GLU 375 HG2 0.08 0.05 0.01 -0.04 2.34 2.44 3iceA1 GLU 375 HG3 0.02 -0.08 0.01 -0.04 2.34 2.24 3iceA1 GLU 376 H -0.15 0.03 -0.01 -0.55 8.60 7.92 3iceA1 GLU 376 HA -0.29 0.05 0.31 -0.75 4.29 3.61 3iceA1 GLU 376 HB2 -0.19 0.04 0.07 -0.04 2.09 1.97 3iceA1 GLU 376 HB3 -0.20 -0.12 0.14 -0.04 1.99 1.76 3iceA1 GLU 376 HG2 -0.04 0.01 -0.07 -0.04 2.34 2.20 3iceA1 GLU 376 HG3 -0.02 0.14 -0.39 -0.04 2.34 2.03 3iceA1 LEU 377 H -0.02 0.47 -0.44 -0.55 8.37 7.84 3iceA1 LEU 377 HA 0.12 0.13 0.41 -0.75 4.35 4.25 3iceA1 LEU 377 HB2 0.01 -0.02 -0.18 -0.04 1.64 1.41 3iceA1 LEU 377 HB3 -0.04 0.03 -0.05 -0.04 1.64 1.53 3iceA1 LEU 377 HG -0.17 -0.00 -0.25 -0.04 1.64 1.17 3iceA1 LEU 377 HD13 0.39 0.03 -0.02 -0.04 0.93 1.28 3iceA1 LEU 377 HD23 -0.11 -0.03 -0.11 -0.04 0.89 0.60 3iceA1 GLN 378 H 0.02 0.49 -0.04 -0.55 8.47 8.39 3iceA1 GLN 378 HA 0.02 -0.04 0.38 -0.75 4.36 3.96 3iceA1 GLN 378 HB2 0.07 0.16 0.23 -0.04 2.15 2.57 3iceA1 GLN 378 HB3 0.08 -0.09 -0.01 -0.04 2.02 1.97 3iceA1 GLN 378 HG2 -0.07 -0.07 0.06 -0.04 2.40 2.28 3iceA1 GLN 378 HG3 -0.08 0.07 0.12 -0.04 2.39 2.45 3iceA1 GLN 378 HE21 -0.02 -0.07 -0.02 -0.04 6.97 6.83 3iceA1 GLN 378 HE22 -0.06 -0.01 0.00 -0.04 7.69 7.58 3iceA1 LYS 379 H 0.15 0.30 -0.48 -0.55 8.42 7.84 3iceA1 LYS 379 HA 0.20 -0.01 0.40 -0.75 4.32 4.16 3iceA1 LYS 379 HB2 0.26 0.09 0.11 -0.04 1.87 2.29 3iceA1 LYS 379 HB3 0.29 -0.01 0.12 -0.04 1.79 2.14 3iceA1 LYS 379 HG2 0.73 0.01 -0.01 -0.04 1.46 2.16 3iceA1 LYS 379 HG3 0.23 -0.03 -0.02 -0.04 1.46 1.60 3iceA1 LYS 379 HD2 0.21 -0.11 -0.34 -0.04 1.69 1.40 3iceA1 LYS 379 HD3 0.28 0.46 0.06 -0.04 1.68 2.43 3iceA1 LYS 379 HE2 0.63 -0.02 -0.05 -0.04 2.99 3.52 3iceA1 LYS 379 HE3 0.19 -0.02 -0.05 -0.04 2.99 3.08 3iceA1 TRP 381 HA 0.05 -0.06 0.32 -0.75 4.62 4.18 3iceA1 TRP 381 HB2 0.04 0.18 0.15 -0.04 3.23 3.56 3iceA1 TRP 381 HB3 0.04 0.05 0.02 -0.04 3.23 3.30 3iceA1 TRP 381 HD1 0.02 -0.03 -0.06 -0.04 7.22 7.12 3iceA1 TRP 381 HE1 0.01 -0.04 -0.00 -0.04 10.20 10.13 3iceA1 TRP 381 HE3 0.02 0.15 0.03 -0.04 7.59 7.75 3iceA1 TRP 381 HZ2 0.01 -0.04 0.01 -0.04 7.44 7.38 3iceA1 TRP 381 HZ3 -0.00 -0.02 0.01 -0.04 7.13 7.08 3iceA1 TRP 381 HH2 -0.00 -0.04 0.03 -0.04 7.19 7.13 3iceA1 ILE 382 H 0.27 0.53 -0.57 -0.55 8.25 7.94 3iceA1 ILE 382 HA 0.15 -0.05 0.43 -0.75 4.18 3.95 3iceA1 ILE 382 HB 0.15 0.15 0.17 -0.04 1.89 2.31 3iceA1 ILE 382 HG12 0.13 -0.12 0.03 -0.04 1.49 1.50 3iceA1 ILE 382 HG13 0.19 0.53 0.12 -0.04 1.21 2.01 3iceA1 ILE 382 HG23 0.08 -0.03 -0.10 -0.04 0.93 0.84 3iceA1 ILE 382 HD13 0.12 -0.04 -0.05 -0.04 0.88 0.87 3iceA1 LEU 383 H 0.14 0.76 0.25 -0.55 8.37 8.97 3iceA1 LEU 383 HA 0.05 -0.03 0.37 -0.75 4.35 3.98 3iceA1 LEU 383 HB2 0.12 0.21 0.15 -0.04 1.64 2.07 3iceA1 LEU 383 HB3 0.14 0.04 -0.06 -0.04 1.64 1.72 3iceA1 LEU 383 HG 0.07 -0.04 0.04 -0.04 1.64 1.67 3iceA1 LEU 383 HD13 0.07 0.01 -0.05 -0.04 0.93 0.93 3iceA1 LEU 383 HD23 -0.18 -0.03 -0.05 -0.04 0.89 0.59 3iceA1 ARG 384 H 0.08 0.21 -0.39 -0.55 8.46 7.81 3iceA1 ARG 384 HA 0.28 0.03 0.37 -0.75 4.34 4.27 3iceA1 ARG 384 HB2 -0.09 0.06 0.08 -0.04 1.90 1.91 3iceA1 ARG 384 HB3 -0.25 0.11 0.12 -0.04 1.80 1.73 3iceA1 ARG 384 HG2 -0.36 0.01 0.01 -0.04 1.67 1.30 3iceA1 ARG 384 HG3 -0.12 -0.08 -0.10 -0.04 1.67 1.33 3iceA1 ARG 384 HD2 -0.20 0.04 -0.01 -0.04 3.22 3.01 3iceA1 ARG 384 HD3 0.18 -0.11 -0.01 -0.04 3.22 3.25 3iceA1 LYS 385 H -0.01 0.62 -0.03 -0.55 8.42 8.44 3iceA1 LYS 385 HA -0.04 -0.03 0.42 -0.75 4.32 3.91 3iceA1 LYS 385 HB2 0.03 0.14 0.20 -0.04 1.87 2.20 3iceA1 LYS 385 HB3 0.00 -0.11 0.03 -0.04 1.79 1.67 3iceA1 LYS 385 HG2 -0.00 0.39 0.13 -0.04 1.46 1.93 3iceA1 LYS 385 HG3 0.11 -0.10 0.01 -0.04 1.46 1.44 3iceA1 LYS 385 HD2 0.00 -0.07 0.03 -0.04 1.69 1.61 3iceA1 LYS 385 HD3 -0.08 0.00 0.01 -0.04 1.68 1.57 3iceA1 LYS 385 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 3iceA1 LYS 385 HE3 0.23 -0.04 -0.02 -0.04 2.99 3.12 3iceA1 ILE 386 H 0.00 0.52 -0.13 -0.55 8.25 8.08 3iceA1 ILE 386 HA -0.04 -0.04 0.36 -0.75 4.18 3.70 3iceA1 ILE 386 HB -0.07 0.11 0.15 -0.04 1.89 2.04 3iceA1 ILE 386 HG12 -0.00 -0.09 0.01 -0.04 1.49 1.37 3iceA1 ILE 386 HG13 0.02 0.17 0.05 -0.04 1.21 1.40 3iceA1 ILE 386 HG23 -0.18 -0.02 -0.16 -0.04 0.93 0.52 3iceA1 ILE 386 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.81 3iceA1 ILE 387 H -0.08 0.60 -0.08 -0.55 8.25 8.14 3iceA1 ILE 387 HA -0.28 -0.01 0.33 -0.75 4.18 3.46 3iceA1 ILE 387 HB -0.09 0.14 0.11 -0.04 1.89 2.01 3iceA1 ILE 387 HG12 -0.37 -0.00 0.04 -0.04 1.49 1.12 3iceA1 ILE 387 HG13 -0.46 -0.02 0.00 -0.04 1.21 0.69 3iceA1 ILE 387 HG23 -0.16 -0.04 -0.11 -0.04 0.93 0.58 3iceA1 ILE 387 HD13 -0.66 -0.03 0.02 -0.04 0.88 0.16 3iceA1 HIS 388 H 0.09 0.55 -0.20 -0.55 8.41 8.31 3iceA1 HIS 388 HA -0.00 -0.09 0.28 -0.75 4.63 4.06 3iceA1 HIS 388 HB2 -0.05 0.09 0.11 -0.04 3.26 3.37 3iceA1 HIS 388 HB3 -0.05 0.14 0.11 -0.04 3.20 3.36 3iceA1 HIS 388 HD2 -0.07 0.03 -0.02 -0.04 6.97 6.87 3iceA1 HIS 388 HE1 -0.03 -0.08 -0.09 -0.04 7.75 7.51 3iceA1 PRO 389 HA 0.20 -0.01 0.22 -0.51 4.44 4.35 3iceA1 PRO 389 HB2 -0.00 0.02 0.08 -0.04 2.28 2.34 3iceA1 PRO 389 HB3 0.02 -0.10 0.08 -0.04 2.02 1.98 3iceA1 PRO 389 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 3iceA1 PRO 389 HG3 -0.05 -0.07 0.03 -0.04 2.03 1.89 3iceA1 PRO 389 HD2 -0.01 0.48 -0.34 -0.04 3.68 3.77 3iceA1 PRO 389 HD3 0.07 0.20 -0.02 -0.04 3.65 3.86 3iceA1 GLY 391 HA2 -0.02 0.04 0.15 -0.51 4.01 3.67 3iceA1 GLY 391 HA3 -0.01 -0.12 0.28 -0.51 4.01 3.65 3iceA1 GLU 392 H -0.02 0.07 0.11 -0.55 8.60 8.22 3iceA1 GLU 392 HA -0.00 0.13 0.43 -0.75 4.29 4.09 3iceA1 GLU 392 HB2 -0.01 -0.10 0.11 -0.04 2.09 2.05 3iceA1 GLU 392 HB3 -0.00 0.00 -0.04 -0.04 1.99 1.91 3iceA1 GLU 392 HG2 -0.02 0.07 0.02 -0.04 2.34 2.38 3iceA1 GLU 392 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 3iceA1 ILE 393 H -0.01 -0.02 -0.04 -0.55 8.25 7.62 3iceA1 ILE 393 HA -0.02 0.17 0.51 -0.75 4.18 4.08 3iceA1 ILE 393 HB -0.01 -0.03 -0.01 -0.04 1.89 1.80 3iceA1 ILE 393 HG12 -0.02 0.07 -0.05 -0.04 1.49 1.45 3iceA1 ILE 393 HG13 -0.02 -0.07 -0.12 -0.04 1.21 0.96 3iceA1 ILE 393 HG23 -0.03 0.03 -0.03 -0.04 0.93 0.86 3iceA1 ILE 393 HD13 -0.01 -0.04 0.03 -0.04 0.88 0.82 3iceA1 ASP 394 H -0.00 -0.09 -0.20 -0.55 8.40 7.56 3iceA1 ASP 394 HA 0.02 -0.01 0.33 -0.75 4.63 4.22 3iceA1 ASP 394 HB2 -0.01 0.27 0.09 -0.04 2.71 3.02 3iceA1 ASP 394 HB3 0.01 0.00 -0.03 -0.04 2.70 2.64 3iceA1 ALA 395 H -0.02 0.64 -0.16 -0.55 8.40 8.32 3iceA1 ALA 395 HA -0.10 -0.00 0.22 -0.75 4.34 3.70 3iceA1 ALA 395 HB3 -0.05 0.03 0.14 -0.04 1.41 1.50 3iceA1 GLU 397 HA 0.01 -0.10 0.32 -0.75 4.29 3.76 3iceA1 GLU 397 HB2 0.04 0.14 0.10 -0.04 2.09 2.33 3iceA1 GLU 397 HB3 0.01 -0.12 -0.06 -0.04 1.99 1.79 3iceA1 GLU 397 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 3iceA1 GLU 397 HG3 -0.01 0.14 0.11 -0.04 2.34 2.54 3iceA1 PHE 398 H 0.16 0.78 -0.29 -0.55 8.34 8.43 3iceA1 PHE 398 HA -0.03 -0.11 0.48 -0.75 4.62 4.21 3iceA1 PHE 398 HB2 -0.04 -0.06 0.10 -0.04 3.15 3.12 3iceA1 PHE 398 HB3 -0.06 0.29 0.24 -0.04 3.06 3.50 3iceA1 PHE 398 HD2 -0.06 0.03 -0.21 -0.04 7.28 6.99 3iceA1 PHE 398 HE2 -0.04 -0.02 -0.06 -0.04 7.38 7.22 3iceA1 PHE 398 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.20 3iceA1 LEU 399 H 0.23 0.81 0.20 -0.55 8.37 9.06 3iceA1 LEU 399 HA 0.20 0.01 0.27 -0.75 4.35 4.07 3iceA1 LEU 399 HB2 -0.02 0.11 0.10 -0.04 1.64 1.79 3iceA1 LEU 399 HB3 -0.00 -0.00 -0.09 -0.04 1.64 1.51 3iceA1 LEU 399 HG -0.04 -0.01 -0.00 -0.04 1.64 1.55 3iceA1 LEU 399 HD13 -0.57 -0.00 -0.04 -0.04 0.93 0.27 3iceA1 LEU 399 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 3iceA1 ILE 400 H 0.02 0.26 -0.39 -0.55 8.25 7.59 3iceA1 ILE 400 HA 0.01 0.02 0.39 -0.75 4.18 3.85 3iceA1 ILE 400 HB 0.00 0.13 0.11 -0.04 1.89 2.09 3iceA1 ILE 400 HG12 0.04 -0.05 -0.05 -0.04 1.49 1.38 3iceA1 ILE 400 HG13 0.03 -0.03 -0.11 -0.04 1.21 1.05 3iceA1 ILE 400 HG23 0.01 -0.03 -0.02 -0.04 0.93 0.86 3iceA1 ILE 400 HD13 0.02 0.08 -0.20 -0.04 0.88 0.73 3iceA1 ASN 401 H -0.07 0.57 -0.08 -0.55 8.53 8.40 3iceA1 ASN 401 HA -0.06 -0.00 0.47 -0.75 4.76 4.42 3iceA1 ASN 401 HB2 -0.19 0.07 0.16 -0.04 2.88 2.87 3iceA1 ASN 401 HB3 -0.09 -0.10 0.07 -0.04 2.79 2.62 3iceA1 ASN 401 HD21 -0.03 -0.11 -0.31 -0.04 7.03 6.54 3iceA1 ASN 401 HD22 -0.11 -0.05 -0.03 -0.04 7.74 7.50 3iceA1 LYS 402 H -0.24 0.54 -0.01 -0.55 8.42 8.16 3iceA1 LYS 402 HA -0.13 0.03 0.32 -0.75 4.32 3.78 3iceA1 LYS 402 HB2 -0.33 0.09 0.06 -0.04 1.87 1.66 3iceA1 LYS 402 HB3 -0.16 -0.01 0.18 -0.04 1.79 1.76 3iceA1 LYS 402 HG2 -0.26 -0.05 0.01 -0.04 1.46 1.12 3iceA1 LYS 402 HG3 -0.55 0.00 0.05 -0.04 1.46 0.92 3iceA1 LYS 402 HD2 -1.08 0.04 -0.02 -0.04 1.69 0.59 3iceA1 LYS 402 HD3 -0.23 -0.01 0.01 -0.04 1.68 1.42 3iceA1 LYS 402 HE2 -0.19 -0.02 -0.01 -0.04 2.99 2.73 3iceA1 LYS 402 HE3 -0.22 -0.05 -0.01 -0.04 2.99 2.67 3iceA1 LEU 403 H -0.06 0.10 -1.07 -0.55 8.37 6.80 3iceA1 LEU 403 HA -0.01 0.20 0.91 -0.75 4.35 4.69 3iceA1 LEU 403 HB2 -0.01 0.11 0.04 -0.04 1.64 1.74 3iceA1 LEU 403 HB3 0.00 -0.13 -0.06 -0.04 1.64 1.41 3iceA1 LEU 403 HG 0.00 0.13 -0.16 -0.04 1.64 1.58 3iceA1 LEU 403 HD13 0.02 -0.04 -0.10 -0.04 0.93 0.77 3iceA1 LEU 403 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 3iceA1 ALA 404 H -0.03 0.28 0.05 -0.55 8.40 8.15 3iceA1 ALA 404 HA -0.01 -0.02 0.16 -0.75 4.34 3.72 3iceA1 ALA 404 HB3 -0.01 0.01 0.18 -0.04 1.41 1.54 3iceA1 THR 406 HA 0.01 -0.11 0.36 -0.75 4.39 3.90 3iceA1 THR 406 HB 0.02 -0.02 0.04 -0.04 4.32 4.33 3iceA1 THR 406 HG23 0.03 0.03 -0.23 -0.04 1.22 1.01 3iceA1 LYS 407 H 0.01 0.01 0.08 -0.55 8.42 7.98 3iceA1 LYS 407 HA -0.00 0.10 0.31 -0.75 4.32 3.98 3iceA1 LYS 407 HB2 0.00 0.07 0.11 -0.04 1.87 2.01 3iceA1 LYS 407 HB3 0.02 -0.02 0.11 -0.04 1.79 1.85 3iceA1 LYS 407 HG2 -0.02 -0.36 -0.22 -0.04 1.46 0.81 3iceA1 LYS 407 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 3iceA1 LYS 407 HD2 -0.00 0.04 -0.05 -0.04 1.69 1.64 3iceA1 LYS 407 HD3 0.02 0.04 -0.00 -0.04 1.68 1.69 3iceA1 LYS 407 HE2 0.01 0.07 -0.03 -0.04 2.99 2.99 3iceA1 LYS 407 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.87 3iceA1 THR 408 H -0.01 0.13 0.14 -0.55 8.28 8.00 3iceA1 THR 408 HA 0.00 0.23 0.35 -0.75 4.39 4.22 3iceA1 THR 408 HB -0.01 -0.08 0.12 -0.04 4.32 4.30 3iceA1 THR 408 HG23 -0.02 0.02 -0.20 -0.04 1.22 0.98 3iceA1 ASN 409 H -0.06 0.06 -0.19 -0.55 8.53 7.80 3iceA1 ASN 409 HA -0.20 0.13 0.43 -0.75 4.76 4.37 3iceA1 ASN 409 HB2 -0.09 0.02 0.06 -0.04 2.88 2.83 3iceA1 ASN 409 HB3 -0.09 -0.02 -0.02 -0.04 2.79 2.62 3iceA1 ASN 409 HD21 0.10 -0.00 -0.03 -0.04 7.03 7.06 3iceA1 ASN 409 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 3iceA1 ASP 410 H -0.05 0.12 -0.30 -0.55 8.40 7.62 3iceA1 ASP 410 HA 0.13 0.03 0.53 -0.75 4.63 4.57 3iceA1 ASP 410 HB2 0.05 0.19 -0.12 -0.04 2.71 2.79 3iceA1 ASP 410 HB3 0.14 -0.01 0.01 -0.04 2.70 2.81 3iceA1 ASP 411 H -0.02 0.60 -0.20 -0.55 8.40 8.23 3iceA1 ASP 411 HA 0.02 0.03 0.46 -0.75 4.63 4.39 3iceA1 ASP 411 HB2 0.01 0.23 0.09 -0.04 2.71 2.99 3iceA1 ASP 411 HB3 0.01 -0.03 0.20 -0.04 2.70 2.84 3iceA1 PHE 412 H 0.01 0.37 -0.32 -0.55 8.34 7.85 3iceA1 PHE 412 HA -0.04 0.05 0.37 -0.75 4.62 4.25 3iceA1 PHE 412 HB2 -0.13 -0.00 0.09 -0.04 3.15 3.07 3iceA1 PHE 412 HB3 -0.41 0.15 0.21 -0.04 3.06 2.96 3iceA1 PHE 412 HD2 -0.29 0.05 -0.02 -0.04 7.28 6.98 3iceA1 PHE 412 HE2 0.12 -0.02 -0.07 -0.04 7.38 7.37 3iceA1 PHE 412 HZ 0.07 -0.07 -0.07 -0.04 7.32 7.21 3iceA1 PHE 413 H -0.29 0.27 -0.25 -0.55 8.34 7.52 3iceA1 PHE 413 HA -0.32 -0.02 0.45 -0.75 4.62 3.98 3iceA1 PHE 413 HB2 -0.00 0.14 0.14 -0.04 3.15 3.39 3iceA1 PHE 413 HB3 -0.04 -0.08 0.01 -0.04 3.06 2.91 3iceA1 PHE 413 HD2 -0.01 -0.02 0.00 -0.04 7.28 7.22 3iceA1 PHE 413 HE2 0.18 -0.07 -0.07 -0.04 7.38 7.38 3iceA1 PHE 413 HZ 0.11 -0.06 -0.04 -0.04 7.32 7.29 3iceA1 GLU 414 H 0.07 0.53 -0.29 -0.55 8.60 8.36 3iceA1 GLU 414 HA 0.03 -0.06 0.10 -0.75 4.29 3.61 3iceA1 GLU 414 HB2 0.04 -0.02 0.06 -0.04 2.09 2.13 3iceA1 GLU 414 HB3 0.02 0.22 0.13 -0.04 1.99 2.32 3iceA1 GLU 414 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 3iceA1 GLU 414 HG3 0.01 -0.10 0.03 -0.04 2.34 2.24