============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 1 1.040 -33.992 64.449 33.980 -99.200 -91.000 TRP6 1 1.020 -34.440 64.125 36.277 -99.200 -91.000 TYR 7 0.840 -23.731 70.699 42.601 -99.200 -91.000 TYR 58 0.840 -29.665 68.007 42.578 -99.200 -91.000 HIS 61 0.900 -31.134 63.166 42.669 -99.200 -91.000 PHE 63 1.000 -25.377 60.242 45.709 -99.200 -91.000 TRP 83 1.040 -26.508 61.994 41.329 -99.200 -91.000 TRP6 83 1.020 -25.892 63.820 40.026 -99.200 -91.000 PHE 94 1.000 -3.452 59.859 40.973 -99.200 -91.000 HIS 96 0.900 3.328 52.736 36.888 -99.200 -91.000 PHE 98 1.000 0.449 55.814 29.469 -99.200 -91.000 PHE 100 1.000 -3.405 59.533 27.245 -99.200 -91.000 PHE 107 1.000 -29.257 62.170 37.415 -99.200 -91.000 PHE 115 1.000 -26.648 64.705 34.099 -99.200 -91.000 TYR 119 0.840 -11.488 68.329 33.761 -99.200 -91.000 TYR 127 0.840 -13.596 64.172 25.540 -99.200 -91.000 PHE 136 1.000 -22.161 70.140 22.052 -99.200 -91.000 PHE 179 1.000 -2.370 42.805 15.178 -99.200 -91.000 HIS 184 0.900 -6.363 50.672 8.134 -99.200 -91.000 TYR 207 0.840 -13.612 50.348 25.397 -99.200 -91.000 TYR 208 0.840 -12.360 44.091 21.799 -99.200 -91.000 HIS 213 0.900 -16.322 46.161 38.105 -99.200 -91.000 TRP 215 1.040 -16.790 51.495 39.015 -99.200 -91.000 TRP6 215 1.020 -18.011 49.933 40.288 -99.200 -91.000 PHE 239 1.000 -23.959 49.350 27.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imeB1 TRP 5 HA 0.15 -0.03 0.20 -0.75 4.62 4.19 1imeB1 TRP 5 HB2 0.13 0.01 0.08 -0.04 3.23 3.40 1imeB1 TRP 5 HB3 0.31 -0.01 -0.03 -0.04 3.23 3.47 1imeB1 TRP 5 HD1 0.09 0.04 0.02 -0.04 7.22 7.32 1imeB1 TRP 5 HE1 0.01 0.03 0.00 -0.04 10.20 10.21 1imeB1 TRP 5 HE3 0.18 -0.08 0.03 -0.04 7.59 7.68 1imeB1 TRP 5 HZ2 -0.02 0.02 0.02 -0.04 7.44 7.42 1imeB1 TRP 5 HZ3 0.16 0.03 0.02 -0.04 7.13 7.29 1imeB1 TRP 5 HH2 0.00 0.03 0.03 -0.04 7.19 7.22 1imeB1 GLN 6 H 0.12 0.23 0.08 -0.55 8.47 8.36 1imeB1 GLN 6 HA -0.01 0.01 0.15 -0.75 4.36 3.76 1imeB1 GLN 6 HB2 0.04 0.06 0.14 -0.04 2.15 2.34 1imeB1 GLN 6 HB3 0.02 0.01 0.09 -0.04 2.02 2.11 1imeB1 GLN 6 HG2 -0.00 0.05 -0.00 -0.04 2.40 2.41 1imeB1 GLN 6 HG3 -0.01 -0.02 -0.09 -0.04 2.39 2.23 1imeB1 GLN 6 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.93 1imeB1 GLN 6 HE22 0.03 0.03 0.02 -0.04 7.69 7.73 1imeB1 GLU 7 H 0.08 0.17 -0.24 -0.55 8.60 8.07 1imeB1 GLU 7 HA 0.07 0.04 0.30 -0.75 4.29 3.95 1imeB1 GLU 7 HB2 0.09 0.01 0.08 -0.04 2.09 2.23 1imeB1 GLU 7 HB3 0.20 0.04 0.05 -0.04 1.99 2.24 1imeB1 GLU 7 HG2 0.15 -0.00 -0.07 -0.04 2.34 2.38 1imeB1 GLU 7 HG3 0.07 -0.01 0.03 -0.04 2.34 2.39 1imeB1 CYS 8 H 0.16 0.27 -0.15 -0.55 8.50 8.24 1imeB1 CYS 8 HA 0.22 0.04 0.25 -0.75 4.58 4.34 1imeB1 CYS 8 HB2 0.10 0.13 0.12 -0.04 2.97 3.28 1imeB1 CYS 8 HB3 -0.12 -0.05 -0.00 -0.04 2.97 2.76 1imeB1 MET 9 H -0.21 0.46 -0.25 -0.55 8.47 7.92 1imeB1 MET 9 HA -0.94 -0.03 0.22 -0.75 4.52 3.02 1imeB1 MET 9 HB2 -0.90 -0.01 -0.07 -0.04 2.15 1.13 1imeB1 MET 9 HB3 -0.31 0.11 0.05 -0.04 2.03 1.84 1imeB1 MET 9 HG2 -0.39 -0.06 -0.10 -0.04 2.63 2.04 1imeB1 MET 9 HG3 -1.27 -0.04 -0.06 -0.04 2.56 1.14 1imeB1 MET 9 HE3 0.03 -0.02 -0.15 -0.04 2.10 1.91 1imeB1 ASP 10 H -0.04 0.62 -0.04 -0.55 8.40 8.39 1imeB1 ASP 10 HA -0.03 0.02 0.29 -0.75 4.63 4.15 1imeB1 ASP 10 HB2 0.04 0.00 -0.01 -0.04 2.71 2.70 1imeB1 ASP 10 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.70 1imeB1 TYR 11 H 0.20 0.48 -0.32 -0.55 8.29 8.10 1imeB1 TYR 11 HA 0.03 0.03 0.49 -0.75 4.56 4.36 1imeB1 TYR 11 HB2 0.14 0.07 0.07 -0.04 3.06 3.30 1imeB1 TYR 11 HB3 0.18 0.13 0.12 -0.04 2.98 3.37 1imeB1 TYR 11 HD2 0.10 -0.00 -0.02 -0.04 7.15 7.19 1imeB1 TYR 11 HE2 -0.02 0.04 -0.13 -0.04 6.85 6.70 1imeB1 ALA 12 H 0.18 0.69 -0.00 -0.55 8.40 8.72 1imeB1 ALA 12 HA 0.03 -0.03 0.34 -0.75 4.34 3.92 1imeB1 ALA 12 HB3 0.31 0.06 0.06 -0.04 1.41 1.80 1imeB1 VAL 13 H -0.00 0.44 -0.36 -0.55 8.24 7.78 1imeB1 VAL 13 HA -0.01 -0.04 0.22 -0.75 4.13 3.55 1imeB1 VAL 13 HB -0.03 0.14 0.08 -0.04 2.12 2.28 1imeB1 VAL 13 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 1imeB1 VAL 13 HG23 -0.02 0.04 -0.05 -0.04 0.95 0.88 1imeB1 THR 14 H -0.03 0.44 -0.17 -0.55 8.28 7.97 1imeB1 THR 14 HA -0.07 0.05 0.56 -0.75 4.39 4.18 1imeB1 THR 14 HB -0.02 -0.03 0.03 -0.04 4.32 4.26 1imeB1 THR 14 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 1imeB1 LEU 15 H -0.19 0.68 -0.12 -0.55 8.37 8.19 1imeB1 LEU 15 HA -0.16 0.01 0.30 -0.75 4.35 3.75 1imeB1 LEU 15 HB2 -0.24 0.14 0.15 -0.04 1.64 1.65 1imeB1 LEU 15 HB3 -0.15 -0.09 -0.10 -0.04 1.64 1.26 1imeB1 LEU 15 HG -0.29 -0.05 -0.03 -0.04 1.64 1.23 1imeB1 LEU 15 HD13 -0.90 0.06 -0.07 -0.04 0.93 -0.02 1imeB1 LEU 15 HD23 -0.45 -0.01 -0.12 -0.04 0.89 0.27 1imeB1 ALA 16 H -0.05 0.78 -0.02 -0.55 8.40 8.56 1imeB1 ALA 16 HA 0.03 -0.05 0.29 -0.75 4.34 3.86 1imeB1 ALA 16 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 1imeB1 ARG 17 H -0.16 0.49 -0.37 -0.55 8.46 7.88 1imeB1 ARG 17 HA -0.66 -0.03 0.27 -0.75 4.34 3.17 1imeB1 ARG 17 HB2 -0.25 0.24 0.16 -0.04 1.90 2.02 1imeB1 ARG 17 HB3 -0.15 0.10 0.12 -0.04 1.80 1.83 1imeB1 ARG 17 HG2 -0.19 -0.03 -0.03 -0.04 1.67 1.38 1imeB1 ARG 17 HG3 -0.45 -0.05 -0.01 -0.04 1.67 1.12 1imeB1 ARG 17 HD2 -0.09 -0.00 -0.02 -0.04 3.22 3.07 1imeB1 ARG 17 HD3 -0.10 -0.01 -0.03 -0.04 3.22 3.04 1imeB1 GLN 18 H -0.07 0.55 -0.06 -0.55 8.47 8.35 1imeB1 GLN 18 HA -0.01 0.07 0.51 -0.75 4.36 4.18 1imeB1 GLN 18 HB2 -0.02 -0.07 0.03 -0.04 2.15 2.06 1imeB1 GLN 18 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.04 1imeB1 GLN 18 HG2 -0.07 0.20 0.23 -0.04 2.40 2.72 1imeB1 GLN 18 HG3 -0.05 -0.06 0.02 -0.04 2.39 2.25 1imeB1 GLN 18 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.83 1imeB1 GLN 18 HE22 -0.04 0.07 0.04 -0.04 7.69 7.71 1imeB1 ALA 19 H -0.01 0.73 -0.02 -0.55 8.40 8.55 1imeB1 ALA 19 HA 0.00 -0.03 0.43 -0.75 4.34 3.99 1imeB1 ALA 19 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 1imeB1 GLY 20 H 0.14 0.56 -0.30 -0.55 8.43 8.27 1imeB1 GLY 20 HA2 0.14 -0.06 0.41 -0.51 4.01 3.98 1imeB1 GLY 20 HA3 0.48 0.09 0.25 -0.51 4.01 4.32 1imeB1 GLU 21 H 0.10 0.44 -0.20 -0.55 8.60 8.40 1imeB1 GLU 21 HA 0.09 0.04 0.43 -0.75 4.29 4.10 1imeB1 GLU 21 HB2 0.04 0.17 0.24 -0.04 2.09 2.50 1imeB1 GLU 21 HB3 0.04 -0.05 0.01 -0.04 1.99 1.95 1imeB1 GLU 21 HG2 0.06 -0.02 0.03 -0.04 2.34 2.37 1imeB1 GLU 21 HG3 0.05 0.16 0.05 -0.04 2.34 2.57 1imeB1 VAL 22 H 0.04 0.44 -0.13 -0.55 8.24 8.04 1imeB1 VAL 22 HA 0.03 0.01 0.35 -0.75 4.13 3.76 1imeB1 VAL 22 HB 0.01 0.15 0.18 -0.04 2.12 2.42 1imeB1 VAL 22 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 1imeB1 VAL 22 HG23 0.01 0.06 0.04 -0.04 0.95 1.02 1imeB1 VAL 23 H 0.04 0.54 -0.10 -0.55 8.24 8.16 1imeB1 VAL 23 HA 0.05 -0.08 0.26 -0.75 4.13 3.61 1imeB1 VAL 23 HB 0.03 0.11 0.15 -0.04 2.12 2.38 1imeB1 VAL 23 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.76 1imeB1 VAL 23 HG23 -0.07 0.05 0.02 -0.04 0.95 0.91 1imeB1 CYS 24 H 0.07 0.59 -0.25 -0.55 8.50 8.35 1imeB1 CYS 24 HA 0.07 -0.03 0.25 -0.75 4.58 4.12 1imeB1 CYS 24 HB2 0.06 0.19 0.14 -0.04 2.97 3.31 1imeB1 CYS 24 HB3 0.04 0.00 -0.07 -0.04 2.97 2.89 1imeB1 GLU 25 H 0.06 0.48 -0.14 -0.55 8.60 8.45 1imeB1 GLU 25 HA 0.03 0.08 0.64 -0.75 4.29 4.29 1imeB1 GLU 25 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 1imeB1 GLU 25 HB3 0.04 0.02 0.16 -0.04 1.99 2.17 1imeB1 GLU 25 HG2 0.02 -0.02 -0.12 -0.04 2.34 2.18 1imeB1 GLU 25 HG3 0.02 -0.00 0.04 -0.04 2.34 2.35 1imeB1 ALA 26 H 0.10 0.54 -0.01 -0.55 8.40 8.48 1imeB1 ALA 26 HA 0.07 -0.02 0.14 -0.75 4.34 3.78 1imeB1 ALA 26 HB3 0.24 -0.02 0.08 -0.04 1.41 1.67 1imeB1 ILE 27 H 0.11 0.34 -0.49 -0.55 8.25 7.66 1imeB1 ILE 27 HA -0.40 0.01 0.22 -0.75 4.18 3.25 1imeB1 ILE 27 HB 0.15 0.01 0.03 -0.04 1.89 2.04 1imeB1 ILE 27 HG12 -0.11 0.04 0.04 -0.04 1.49 1.42 1imeB1 ILE 27 HG13 -0.35 0.07 0.11 -0.04 1.21 0.99 1imeB1 ILE 27 HG23 -0.00 0.07 -0.12 -0.04 0.93 0.84 1imeB1 ILE 27 HD13 0.10 -0.04 -0.09 -0.04 0.88 0.80 1imeB1 LYS 28 H -0.02 0.50 -0.37 -0.55 8.42 7.97 1imeB1 LYS 28 HA -0.06 0.15 0.84 -0.75 4.32 4.50 1imeB1 LYS 28 HB2 -0.02 -0.08 0.17 -0.04 1.87 1.89 1imeB1 LYS 28 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 1imeB1 LYS 28 HG2 0.00 0.44 0.16 -0.04 1.46 2.02 1imeB1 LYS 28 HG3 -0.01 -0.09 -0.08 -0.04 1.46 1.24 1imeB1 LYS 28 HD2 0.00 -0.08 0.05 -0.04 1.69 1.62 1imeB1 LYS 28 HD3 -0.01 -0.07 0.03 -0.04 1.68 1.59 1imeB1 LYS 28 HE2 0.00 0.28 0.10 -0.04 2.99 3.33 1imeB1 LYS 28 HE3 0.00 -0.09 0.01 -0.04 2.99 2.88 1imeB1 ASN 29 H -0.05 0.54 -0.14 -0.55 8.53 8.33 1imeB1 ASN 29 HA -0.02 0.13 0.94 -0.75 4.76 5.06 1imeB1 ASN 29 HB2 0.00 0.08 0.04 -0.04 2.88 2.95 1imeB1 ASN 29 HB3 -0.01 -0.14 0.16 -0.04 2.79 2.76 1imeB1 ASN 29 HD21 -0.00 -0.05 -0.12 -0.04 7.03 6.82 1imeB1 ASN 29 HD22 -0.01 0.17 -0.11 -0.04 7.74 7.75 1imeB1 GLU 30 H -0.02 0.03 0.14 -0.55 8.60 8.21 1imeB1 GLU 30 HA -0.04 0.12 0.47 -0.75 4.29 4.08 1imeB1 GLU 30 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1imeB1 GLU 30 HB3 -0.02 0.02 0.12 -0.04 1.99 2.07 1imeB1 GLU 30 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.36 1imeB1 GLU 30 HG3 -0.01 -0.04 -0.16 -0.04 2.34 2.10 1imeB1 MET 31 H -0.04 0.23 0.22 -0.55 8.47 8.33 1imeB1 MET 31 HA 0.01 0.21 1.11 -0.75 4.52 5.09 1imeB1 MET 31 HB2 -0.04 -0.01 -0.07 -0.04 2.15 1.99 1imeB1 MET 31 HB3 0.05 -0.15 -0.06 -0.04 2.03 1.83 1imeB1 MET 31 HG2 -0.07 -0.04 -0.17 -0.04 2.63 2.31 1imeB1 MET 31 HG3 -0.11 0.24 -0.38 -0.04 2.56 2.27 1imeB1 MET 31 HE3 -0.86 0.06 -0.09 -0.04 2.10 1.18 1imeB1 ASN 32 H 0.03 0.09 0.16 -0.55 8.53 8.27 1imeB1 ASN 32 HA 0.01 0.22 0.84 -0.75 4.76 5.07 1imeB1 ASN 32 HB2 0.02 -0.20 0.27 -0.04 2.88 2.92 1imeB1 ASN 32 HB3 0.01 0.06 -0.03 -0.04 2.79 2.79 1imeB1 ASN 32 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 1imeB1 ASN 32 HD22 0.00 0.08 -0.02 -0.04 7.74 7.76 1imeB1 VAL 33 H 0.00 0.29 0.15 -0.55 8.24 8.14 1imeB1 VAL 33 HA 0.03 0.12 1.01 -0.75 4.13 4.54 1imeB1 VAL 33 HB -0.01 0.03 0.15 -0.04 2.12 2.25 1imeB1 VAL 33 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 1imeB1 VAL 33 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.81 1imeB1 MET 34 H 0.02 0.56 0.37 -0.55 8.47 8.88 1imeB1 MET 34 HA 0.01 0.17 0.74 -0.75 4.52 4.69 1imeB1 MET 34 HB2 0.01 -0.03 -0.06 -0.04 2.15 2.03 1imeB1 MET 34 HB3 0.01 0.07 0.04 -0.04 2.03 2.11 1imeB1 MET 34 HG2 0.00 0.06 -0.12 -0.04 2.63 2.54 1imeB1 MET 34 HG3 0.01 -0.10 -0.38 -0.04 2.56 2.06 1imeB1 MET 34 HE3 0.01 -0.00 -0.21 -0.04 2.10 1.85 1imeB1 LEU 35 H 0.01 0.18 0.19 -0.55 8.37 8.20 1imeB1 LEU 35 HA 0.02 0.21 0.85 -0.75 4.35 4.68 1imeB1 LEU 35 HB2 0.01 -0.01 0.08 -0.04 1.64 1.69 1imeB1 LEU 35 HB3 0.02 0.12 -0.03 -0.04 1.64 1.71 1imeB1 LEU 35 HG 0.01 -0.05 -0.02 -0.04 1.64 1.54 1imeB1 LEU 35 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1imeB1 LEU 35 HD23 0.02 0.02 -0.24 -0.04 0.89 0.65 1imeB1 LYS 36 H 0.02 0.64 0.21 -0.55 8.42 8.74 1imeB1 LYS 36 HA 0.01 0.17 0.72 -0.75 4.32 4.47 1imeB1 LYS 36 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 1imeB1 LYS 36 HB3 0.01 0.00 0.16 -0.04 1.79 1.92 1imeB1 LYS 36 HG2 -0.01 0.08 -0.07 -0.04 1.46 1.42 1imeB1 LYS 36 HG3 0.00 -0.01 -0.29 -0.04 1.46 1.13 1imeB1 LYS 36 HD2 -0.03 0.06 0.01 -0.04 1.69 1.69 1imeB1 LYS 36 HD3 -0.04 -0.06 -0.05 -0.04 1.68 1.49 1imeB1 LYS 36 HE2 -0.00 0.07 -0.09 -0.04 2.99 2.92 1imeB1 LYS 36 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1imeB1 SER 37 H 0.03 0.06 0.14 -0.55 8.46 8.14 1imeB1 SER 37 HA 0.02 0.22 0.33 -0.75 4.49 4.30 1imeB1 SER 37 HB2 0.03 0.03 0.14 -0.04 3.95 4.11 1imeB1 SER 37 HB3 0.03 0.03 0.11 -0.04 3.93 4.06 1imeB1 SER 38 H 0.03 0.20 -0.01 -0.55 8.46 8.13 1imeB1 SER 38 HA 0.02 0.23 0.54 -0.75 4.49 4.52 1imeB1 SER 38 HB2 0.02 0.06 0.17 -0.04 3.95 4.16 1imeB1 SER 38 HB3 0.02 0.13 -0.10 -0.04 3.93 3.95 1imeB1 PRO 39 HA 0.02 0.12 0.45 -0.51 4.44 4.53 1imeB1 PRO 39 HB2 0.02 0.01 -0.00 -0.04 2.28 2.27 1imeB1 PRO 39 HB3 0.02 0.07 0.09 -0.04 2.02 2.15 1imeB1 PRO 39 HG2 0.01 0.06 0.07 -0.04 2.03 2.14 1imeB1 PRO 39 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1imeB1 PRO 39 HD2 0.02 0.10 0.20 -0.04 3.68 3.95 1imeB1 PRO 39 HD3 0.01 0.17 0.19 -0.04 3.65 3.99 1imeB1 VAL 40 H 0.03 0.03 -0.33 -0.55 8.24 7.42 1imeB1 VAL 40 HA 0.04 0.26 0.88 -0.75 4.13 4.55 1imeB1 VAL 40 HB 0.03 -0.02 0.13 -0.04 2.12 2.22 1imeB1 VAL 40 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 1imeB1 VAL 40 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.84 1imeB1 ASP 41 H 0.03 0.27 -0.17 -0.55 8.40 7.99 1imeB1 ASP 41 HA 0.05 0.10 0.88 -0.75 4.63 4.91 1imeB1 ASP 41 HB2 0.05 0.06 0.04 -0.04 2.71 2.82 1imeB1 ASP 41 HB3 0.04 -0.19 0.22 -0.04 2.70 2.73 1imeB1 LEU 42 H 0.06 0.11 0.12 -0.55 8.37 8.10 1imeB1 LEU 42 HA 0.03 0.36 0.62 -0.75 4.35 4.62 1imeB1 LEU 42 HB2 0.07 -0.16 -0.08 -0.04 1.64 1.43 1imeB1 LEU 42 HB3 0.05 0.09 -0.02 -0.04 1.64 1.72 1imeB1 LEU 42 HG 0.06 0.03 -0.25 -0.04 1.64 1.44 1imeB1 LEU 42 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.88 1imeB1 LEU 42 HD23 0.04 0.05 -0.29 -0.04 0.89 0.64 1imeB1 VAL 43 H 0.03 0.72 0.27 -0.55 8.24 8.72 1imeB1 VAL 43 HA 0.01 -0.01 0.58 -0.75 4.13 3.96 1imeB1 VAL 43 HB -0.00 0.05 -0.21 -0.04 2.12 1.91 1imeB1 VAL 43 HG13 -0.00 0.02 -0.27 -0.04 0.97 0.68 1imeB1 VAL 43 HG23 -0.03 0.00 0.05 -0.04 0.95 0.93 1imeB1 THR 44 H 0.00 0.09 0.24 -0.55 8.28 8.06 1imeB1 THR 44 HA 0.05 0.47 1.03 -0.75 4.39 5.18 1imeB1 THR 44 HB 0.15 0.06 0.18 -0.04 4.32 4.67 1imeB1 THR 44 HG23 0.20 0.03 -0.15 -0.04 1.22 1.27 1imeB1 ALA 45 H 0.03 0.37 0.22 -0.55 8.40 8.48 1imeB1 ALA 45 HA -0.01 0.07 0.46 -0.75 4.34 4.10 1imeB1 ALA 45 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 1imeB1 THR 46 H 0.05 0.14 -0.20 -0.55 8.28 7.71 1imeB1 THR 46 HA -0.02 0.11 0.45 -0.75 4.39 4.17 1imeB1 THR 46 HB -0.16 -0.02 -0.01 -0.04 4.32 4.10 1imeB1 THR 46 HG23 -0.05 0.03 -0.08 -0.04 1.22 1.07 1imeB1 ASP 47 H -0.08 0.20 -0.24 -0.55 8.40 7.74 1imeB1 ASP 47 HA -0.14 0.06 0.23 -0.75 4.63 4.02 1imeB1 ASP 47 HB2 -0.07 0.11 0.25 -0.04 2.71 2.96 1imeB1 ASP 47 HB3 -0.09 -0.04 0.07 -0.04 2.70 2.60 1imeB1 GLN 48 H -0.06 0.32 -0.04 -0.55 8.47 8.15 1imeB1 GLN 48 HA -0.07 -0.05 0.40 -0.75 4.36 3.87 1imeB1 GLN 48 HB2 -0.04 0.13 0.14 -0.04 2.15 2.34 1imeB1 GLN 48 HB3 -0.05 0.05 0.03 -0.04 2.02 2.01 1imeB1 GLN 48 HG2 -0.06 -0.02 0.02 -0.04 2.40 2.30 1imeB1 GLN 48 HG3 -0.05 -0.08 0.08 -0.04 2.39 2.29 1imeB1 GLN 48 HE21 -0.02 0.05 -0.09 -0.04 6.97 6.87 1imeB1 GLN 48 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.54 1imeB1 LYS 49 H -0.04 0.56 -0.19 -0.55 8.42 8.19 1imeB1 LYS 49 HA -0.04 0.02 0.35 -0.75 4.32 3.90 1imeB1 LYS 49 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 1imeB1 LYS 49 HB3 -0.03 0.05 0.18 -0.04 1.79 1.95 1imeB1 LYS 49 HG2 -0.03 -0.03 -0.24 -0.04 1.46 1.13 1imeB1 LYS 49 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.40 1imeB1 LYS 49 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 1imeB1 LYS 49 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1imeB1 LYS 49 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.88 1imeB1 LYS 49 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1imeB1 VAL 50 H -0.06 0.66 -0.08 -0.55 8.24 8.21 1imeB1 VAL 50 HA -0.04 0.03 0.43 -0.75 4.13 3.79 1imeB1 VAL 50 HB -0.07 0.03 0.17 -0.04 2.12 2.21 1imeB1 VAL 50 HG13 -0.03 -0.00 0.03 -0.04 0.97 0.93 1imeB1 VAL 50 HG23 -0.05 0.03 0.06 -0.04 0.95 0.95 1imeB1 GLU 51 H -0.07 0.53 -0.07 -0.55 8.60 8.44 1imeB1 GLU 51 HA -0.05 -0.02 0.34 -0.75 4.29 3.80 1imeB1 GLU 51 HB2 -0.09 -0.00 0.15 -0.04 2.09 2.11 1imeB1 GLU 51 HB3 -0.09 0.12 0.13 -0.04 1.99 2.12 1imeB1 GLU 51 HG2 -0.08 0.09 -0.06 -0.04 2.34 2.24 1imeB1 GLU 51 HG3 -0.06 0.01 0.07 -0.04 2.34 2.32 1imeB1 LYS 52 H -0.07 0.59 -0.14 -0.55 8.42 8.25 1imeB1 LYS 52 HA -0.09 -0.02 0.31 -0.75 4.32 3.76 1imeB1 LYS 52 HB2 -0.05 0.15 0.18 -0.04 1.87 2.11 1imeB1 LYS 52 HB3 -0.06 -0.02 -0.01 -0.04 1.79 1.66 1imeB1 LYS 52 HG2 -0.07 -0.05 0.02 -0.04 1.46 1.32 1imeB1 LYS 52 HG3 -0.06 0.09 0.06 -0.04 1.46 1.50 1imeB1 LYS 52 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1imeB1 LYS 52 HD3 -0.05 0.00 -0.02 -0.04 1.68 1.57 1imeB1 LYS 52 HE2 -0.04 -0.04 -0.13 -0.04 2.99 2.74 1imeB1 LYS 52 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.87 1imeB1 MET 53 H -0.06 0.53 -0.13 -0.55 8.47 8.27 1imeB1 MET 53 HA -0.06 0.01 0.32 -0.75 4.52 4.04 1imeB1 MET 53 HB2 -0.04 0.02 0.11 -0.04 2.15 2.20 1imeB1 MET 53 HB3 -0.05 0.09 0.22 -0.04 2.03 2.25 1imeB1 MET 53 HG2 -0.06 -0.02 -0.25 -0.04 2.63 2.26 1imeB1 MET 53 HG3 -0.04 -0.01 0.01 -0.04 2.56 2.48 1imeB1 MET 53 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.01 1imeB1 LEU 54 H -0.07 0.58 -0.10 -0.55 8.37 8.23 1imeB1 LEU 54 HA -0.11 -0.00 0.21 -0.75 4.35 3.69 1imeB1 LEU 54 HB2 -0.04 0.05 0.19 -0.04 1.64 1.79 1imeB1 LEU 54 HB3 -0.04 -0.06 0.01 -0.04 1.64 1.51 1imeB1 LEU 54 HG -0.04 0.16 0.09 -0.04 1.64 1.81 1imeB1 LEU 54 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.77 1imeB1 LEU 54 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 1imeB1 ILE 55 H -0.12 0.70 0.01 -0.55 8.25 8.29 1imeB1 ILE 55 HA -0.30 -0.02 0.25 -0.75 4.18 3.36 1imeB1 ILE 55 HB -0.22 0.09 0.09 -0.04 1.89 1.81 1imeB1 ILE 55 HG12 -0.08 -0.01 -0.03 -0.04 1.49 1.33 1imeB1 ILE 55 HG13 -0.08 0.01 0.07 -0.04 1.21 1.17 1imeB1 ILE 55 HG23 -0.76 -0.00 -0.10 -0.04 0.93 0.03 1imeB1 ILE 55 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.65 1imeB1 SER 56 H -0.14 0.61 -0.15 -0.55 8.46 8.23 1imeB1 SER 56 HA -0.14 0.02 0.48 -0.75 4.49 4.10 1imeB1 SER 56 HB2 -0.07 -0.05 0.05 -0.04 3.95 3.84 1imeB1 SER 56 HB3 -0.10 -0.02 0.10 -0.04 3.93 3.88 1imeB1 SER 57 H -0.08 0.62 -0.00 -0.55 8.46 8.45 1imeB1 SER 57 HA 0.02 0.00 0.39 -0.75 4.49 4.15 1imeB1 SER 57 HB2 -0.10 0.09 0.13 -0.04 3.95 4.04 1imeB1 SER 57 HB3 0.03 -0.07 0.04 -0.04 3.93 3.90 1imeB1 ILE 58 H -0.10 0.48 -0.18 -0.55 8.25 7.90 1imeB1 ILE 58 HA 0.13 0.01 0.35 -0.75 4.18 3.92 1imeB1 ILE 58 HB -0.02 0.07 0.05 -0.04 1.89 1.96 1imeB1 ILE 58 HG12 -0.58 -0.05 -0.07 -0.04 1.49 0.75 1imeB1 ILE 58 HG13 -0.26 0.21 0.03 -0.04 1.21 1.15 1imeB1 ILE 58 HG23 -0.99 -0.01 -0.12 -0.04 0.93 -0.23 1imeB1 ILE 58 HD13 -0.62 -0.04 -0.12 -0.04 0.88 0.05 1imeB1 LYS 59 H -0.08 0.58 -0.13 -0.55 8.42 8.24 1imeB1 LYS 59 HA 0.21 0.03 0.15 -0.75 4.32 3.95 1imeB1 LYS 59 HB2 -0.09 0.08 0.18 -0.04 1.87 1.99 1imeB1 LYS 59 HB3 -0.00 -0.04 -0.03 -0.04 1.79 1.67 1imeB1 LYS 59 HG2 0.11 0.03 -0.02 -0.04 1.46 1.54 1imeB1 LYS 59 HG3 -0.51 0.10 0.06 -0.04 1.46 1.07 1imeB1 LYS 59 HD2 -0.25 -0.04 -0.07 -0.04 1.69 1.29 1imeB1 LYS 59 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 1imeB1 LYS 59 HE2 0.00 0.09 -0.02 -0.04 2.99 3.02 1imeB1 LYS 59 HE3 -0.83 -0.05 -0.05 -0.04 2.99 2.02 1imeB1 GLU 60 H -0.01 0.50 -0.23 -0.55 8.60 8.30 1imeB1 GLU 60 HA -0.03 -0.02 0.35 -0.75 4.29 3.84 1imeB1 GLU 60 HB2 -0.00 0.20 0.17 -0.04 2.09 2.42 1imeB1 GLU 60 HB3 -0.04 -0.07 -0.00 -0.04 1.99 1.84 1imeB1 GLU 60 HG2 -0.03 -0.07 0.03 -0.04 2.34 2.24 1imeB1 GLU 60 HG3 -0.03 0.19 0.07 -0.04 2.34 2.54 1imeB1 LYS 61 H -0.06 0.36 -0.13 -0.55 8.42 8.04 1imeB1 LYS 61 HA -0.27 0.13 0.70 -0.75 4.32 4.12 1imeB1 LYS 61 HB2 -0.44 0.04 0.06 -0.04 1.87 1.49 1imeB1 LYS 61 HB3 -0.77 -0.07 0.11 -0.04 1.79 1.01 1imeB1 LYS 61 HG2 -0.28 0.00 -0.07 -0.04 1.46 1.08 1imeB1 LYS 61 HG3 -0.29 0.06 0.01 -0.04 1.46 1.20 1imeB1 LYS 61 HD2 -0.48 -0.03 -0.01 -0.04 1.69 1.13 1imeB1 LYS 61 HD3 -1.11 -0.02 -0.01 -0.04 1.68 0.50 1imeB1 LYS 61 HE2 -0.44 0.01 0.02 -0.04 2.99 2.54 1imeB1 LYS 61 HE3 -0.27 0.01 0.01 -0.04 2.99 2.69 1imeB1 TYR 62 H 0.01 0.44 -0.23 -0.55 8.29 7.95 1imeB1 TYR 62 HA -0.04 0.13 0.83 -0.75 4.56 4.73 1imeB1 TYR 62 HB2 -0.17 0.07 0.06 -0.04 3.06 2.98 1imeB1 TYR 62 HB3 -1.13 -0.13 0.15 -0.04 2.98 1.84 1imeB1 TYR 62 HD2 0.07 0.01 -0.02 -0.04 7.15 7.16 1imeB1 TYR 62 HE2 0.14 -0.04 -0.05 -0.04 6.85 6.86 1imeB1 PRO 63 HA 0.16 0.05 0.23 -0.51 4.44 4.37 1imeB1 PRO 63 HB2 0.09 -0.05 -0.01 -0.04 2.28 2.27 1imeB1 PRO 63 HB3 0.07 -0.02 0.10 -0.04 2.02 2.13 1imeB1 PRO 63 HG2 0.02 -0.05 0.05 -0.04 2.03 2.01 1imeB1 PRO 63 HG3 0.02 0.27 0.12 -0.04 2.03 2.40 1imeB1 PRO 63 HD2 0.05 -0.00 0.01 -0.04 3.68 3.70 1imeB1 PRO 63 HD3 -0.04 0.19 -0.35 -0.04 3.65 3.41 1imeB1 SER 64 H 0.25 0.08 -0.30 -0.55 8.46 7.93 1imeB1 SER 64 HA 0.19 0.09 0.60 -0.75 4.49 4.61 1imeB1 SER 64 HB2 0.26 -0.03 -0.01 -0.04 3.95 4.13 1imeB1 SER 64 HB3 0.18 -0.03 0.08 -0.04 3.93 4.12 1imeB1 HIS 65 H 0.46 0.46 -0.03 -0.55 8.41 8.75 1imeB1 HIS 65 HA 0.12 0.02 0.48 -0.75 4.63 4.49 1imeB1 HIS 65 HB2 0.27 0.07 0.07 -0.04 3.26 3.64 1imeB1 HIS 65 HB3 0.21 0.11 0.12 -0.04 3.20 3.59 1imeB1 HIS 65 HD2 0.29 -0.19 -0.07 -0.04 6.97 6.95 1imeB1 HIS 65 HE1 0.07 -0.07 -0.01 -0.04 7.75 7.70 1imeB1 SER 66 H 0.01 0.45 0.20 -0.55 8.46 8.58 1imeB1 SER 66 HA 0.18 0.23 0.94 -0.75 4.49 5.09 1imeB1 SER 66 HB2 -0.02 -0.07 -0.01 -0.04 3.95 3.82 1imeB1 SER 66 HB3 0.07 -0.02 0.13 -0.04 3.93 4.07 1imeB1 PHE 67 H 0.25 0.31 0.20 -0.55 8.34 8.55 1imeB1 PHE 67 HA 0.26 0.20 1.06 -0.75 4.62 5.39 1imeB1 PHE 67 HB2 0.08 -0.01 0.06 -0.04 3.15 3.24 1imeB1 PHE 67 HB3 0.09 -0.08 -0.06 -0.04 3.06 2.96 1imeB1 PHE 67 HD2 0.09 -0.05 -0.11 -0.04 7.28 7.17 1imeB1 PHE 67 HE2 -0.17 0.04 -0.12 -0.04 7.38 7.09 1imeB1 PHE 67 HZ -0.10 -0.01 -0.31 -0.04 7.32 6.86 1imeB1 ILE 68 H 0.23 0.84 0.44 -0.55 8.25 9.22 1imeB1 ILE 68 HA 0.15 0.22 0.77 -0.75 4.18 4.57 1imeB1 ILE 68 HB 0.20 -0.09 0.16 -0.04 1.89 2.12 1imeB1 ILE 68 HG12 0.12 0.18 0.06 -0.04 1.49 1.82 1imeB1 ILE 68 HG13 0.10 -0.03 -0.27 -0.04 1.21 0.98 1imeB1 ILE 68 HG23 0.33 -0.00 -0.04 -0.04 0.93 1.17 1imeB1 ILE 68 HD13 0.08 -0.01 -0.18 -0.04 0.88 0.72 1imeB1 GLY 69 H -0.01 0.33 0.14 -0.55 8.43 8.34 1imeB1 GLY 69 HA2 -0.02 0.29 0.99 -0.51 4.01 4.76 1imeB1 GLY 69 HA3 -0.06 0.01 0.30 -0.51 4.01 3.75 1imeB1 GLU 70 H -0.50 0.30 0.25 -0.55 8.60 8.11 1imeB1 GLU 70 HA -2.05 0.11 0.34 -0.75 4.29 1.93 1imeB1 GLU 70 HB2 -1.40 0.00 0.19 -0.04 2.09 0.84 1imeB1 GLU 70 HB3 -0.50 -0.06 0.21 -0.04 1.99 1.60 1imeB1 GLU 70 HG2 -0.35 0.04 -0.18 -0.04 2.34 1.80 1imeB1 GLU 70 HG3 -0.63 0.03 0.05 -0.04 2.34 1.75 1imeB1 GLU 71 H -0.30 0.07 -0.03 -0.55 8.60 7.79 1imeB1 GLU 71 HA -0.19 0.15 0.41 -0.75 4.29 3.90 1imeB1 GLU 71 HB2 -0.14 0.01 0.07 -0.04 2.09 1.98 1imeB1 GLU 71 HB3 -0.11 0.10 0.04 -0.04 1.99 1.98 1imeB1 GLU 71 HG2 -0.15 -0.04 -0.02 -0.04 2.34 2.09 1imeB1 GLU 71 HG3 -0.10 -0.00 -0.12 -0.04 2.34 2.08 1imeB1 SER 72 H -0.18 -0.01 -0.28 -0.55 8.46 7.44 1imeB1 SER 72 HA -0.08 0.14 0.35 -0.75 4.49 4.13 1imeB1 SER 72 HB2 -0.08 -0.02 0.04 -0.04 3.95 3.85 1imeB1 SER 72 HB3 -0.04 0.11 -0.01 -0.04 3.93 3.94 1imeB1 VAL 73 H -0.25 0.33 -0.29 -0.55 8.24 7.48 1imeB1 VAL 73 HA -0.04 0.14 0.14 -0.75 4.13 3.62 1imeB1 VAL 73 HB -0.34 0.02 0.10 -0.04 2.12 1.87 1imeB1 VAL 73 HG13 0.11 0.04 -0.08 -0.04 0.97 1.00 1imeB1 VAL 73 HG23 0.04 -0.03 -0.20 -0.04 0.95 0.72 1imeB1 ALA 74 H -0.18 0.26 -0.31 -0.55 8.40 7.62 1imeB1 ALA 74 HA -0.05 0.04 0.49 -0.75 4.34 4.07 1imeB1 ALA 74 HB3 -0.09 0.00 0.13 -0.04 1.41 1.41 1imeB1 ALA 75 H -0.07 0.41 -0.23 -0.55 8.40 7.96 1imeB1 ALA 75 HA -0.03 0.07 0.63 -0.75 4.34 4.26 1imeB1 ALA 75 HB3 -0.05 -0.04 0.16 -0.04 1.41 1.45 1imeB1 GLY 76 H -0.02 0.38 -0.75 -0.55 8.43 7.50 1imeB1 GLY 76 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 1imeB1 GLY 76 HA3 -0.00 -0.05 0.24 -0.51 4.01 3.69 1imeB1 GLU 77 H -0.02 0.39 -0.42 -0.55 8.60 8.01 1imeB1 GLU 77 HA 0.01 0.07 0.53 -0.75 4.29 4.16 1imeB1 GLU 77 HB2 -0.01 -0.13 -0.49 -0.04 2.09 1.41 1imeB1 GLU 77 HB3 0.03 -0.05 0.06 -0.04 1.99 1.98 1imeB1 GLU 77 HG2 -0.01 0.18 -0.01 -0.04 2.34 2.46 1imeB1 GLU 77 HG3 -0.01 -0.14 -0.02 -0.04 2.34 2.13 1imeB1 LYS 78 H 0.04 0.11 0.17 -0.55 8.42 8.19 1imeB1 LYS 78 HA 0.06 0.30 1.02 -0.75 4.32 4.95 1imeB1 LYS 78 HB2 0.04 0.01 0.02 -0.04 1.87 1.90 1imeB1 LYS 78 HB3 0.05 -0.08 0.01 -0.04 1.79 1.73 1imeB1 LYS 78 HG2 0.04 0.12 -0.01 -0.04 1.46 1.57 1imeB1 LYS 78 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.41 1imeB1 LYS 78 HD2 0.04 -0.08 -0.16 -0.04 1.69 1.45 1imeB1 LYS 78 HD3 0.06 -0.18 -0.09 -0.04 1.68 1.43 1imeB1 LYS 78 HE2 0.04 0.09 -0.08 -0.04 2.99 3.00 1imeB1 LYS 78 HE3 0.03 -0.03 -0.09 -0.04 2.99 2.86 1imeB1 SER 79 H 0.09 0.32 0.08 -0.55 8.46 8.41 1imeB1 SER 79 HA 0.13 0.14 0.88 -0.75 4.49 4.88 1imeB1 SER 79 HB2 0.15 -0.07 0.19 -0.04 3.95 4.18 1imeB1 SER 79 HB3 0.32 -0.13 0.07 -0.04 3.93 4.15 1imeB1 ILE 80 H 0.05 0.26 -0.13 -0.55 8.25 7.89 1imeB1 ILE 80 HA 0.01 0.14 0.83 -0.75 4.18 4.41 1imeB1 ILE 80 HB 0.02 0.02 -0.02 -0.04 1.89 1.88 1imeB1 ILE 80 HG12 0.00 -0.01 -0.03 -0.04 1.49 1.41 1imeB1 ILE 80 HG13 -0.00 0.01 0.00 -0.04 1.21 1.18 1imeB1 ILE 80 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 1imeB1 ILE 80 HD13 0.00 0.01 0.10 -0.04 0.88 0.95 1imeB1 LEU 81 H -0.02 0.15 0.04 -0.55 8.37 7.99 1imeB1 LEU 81 HA -0.02 0.13 0.79 -0.75 4.35 4.50 1imeB1 LEU 81 HB2 -0.03 -0.04 -0.11 -0.04 1.64 1.42 1imeB1 LEU 81 HB3 -0.05 -0.03 0.08 -0.04 1.64 1.61 1imeB1 LEU 81 HG -0.09 0.04 -0.20 -0.04 1.64 1.35 1imeB1 LEU 81 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.72 1imeB1 LEU 81 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.64 1imeB1 THR 82 H -0.05 0.19 0.14 -0.55 8.28 8.01 1imeB1 THR 82 HA -0.04 0.27 0.91 -0.75 4.39 4.78 1imeB1 THR 82 HB -0.03 -0.03 0.12 -0.04 4.32 4.35 1imeB1 THR 82 HG23 -0.01 0.05 -0.21 -0.04 1.22 1.02 1imeB1 ASP 83 H -0.05 0.20 0.10 -0.55 8.40 8.10 1imeB1 ASP 83 HA -0.12 -0.06 0.30 -0.75 4.63 4.00 1imeB1 ASP 83 HB2 -0.04 0.04 0.08 -0.04 2.71 2.75 1imeB1 ASP 83 HB3 -0.06 0.00 0.15 -0.04 2.70 2.75 1imeB1 ASN 84 H -0.08 -0.05 -0.54 -0.55 8.53 7.31 1imeB1 ASN 84 HA -0.09 0.13 0.46 -0.75 4.76 4.50 1imeB1 ASN 84 HB2 -0.03 -0.07 0.04 -0.04 2.88 2.78 1imeB1 ASN 84 HB3 -0.06 -0.05 -0.06 -0.04 2.79 2.58 1imeB1 ASN 84 HD21 0.08 0.61 0.16 -0.04 7.03 7.84 1imeB1 ASN 84 HD22 0.04 -0.12 -0.07 -0.04 7.74 7.54 1imeB1 PRO 85 HA -0.88 0.24 0.70 -0.51 4.44 3.99 1imeB1 PRO 85 HB2 -0.91 -0.02 0.20 -0.04 2.28 1.50 1imeB1 PRO 85 HB3 -0.50 0.02 0.10 -0.04 2.02 1.60 1imeB1 PRO 85 HG2 -0.13 0.04 0.11 -0.04 2.03 2.00 1imeB1 PRO 85 HG3 -0.31 0.02 0.14 -0.04 2.03 1.84 1imeB1 PRO 85 HD2 -0.15 0.12 0.22 -0.04 3.68 3.82 1imeB1 PRO 85 HD3 -0.13 0.13 0.26 -0.04 3.65 3.87 1imeB1 THR 86 H -0.70 0.55 0.45 -0.55 8.28 8.02 1imeB1 THR 86 HA -0.15 0.24 0.92 -0.75 4.39 4.64 1imeB1 THR 86 HB -0.24 -0.12 0.04 -0.04 4.32 3.96 1imeB1 THR 86 HG23 -0.01 -0.02 -0.30 -0.04 1.22 0.85 1imeB1 TRP 87 H 0.11 0.65 0.23 -0.55 7.97 8.41 1imeB1 TRP 87 HA 0.11 0.20 0.89 -0.75 4.62 5.07 1imeB1 TRP 87 HB2 -0.14 0.01 0.22 -0.04 3.23 3.28 1imeB1 TRP 87 HB3 0.11 -0.05 0.02 -0.04 3.23 3.26 1imeB1 TRP 87 HD1 -0.59 0.33 0.02 -0.04 7.22 6.94 1imeB1 TRP 87 HE1 0.23 0.06 -0.07 -0.04 10.20 10.37 1imeB1 TRP 87 HE3 0.07 -0.04 -0.09 -0.04 7.59 7.49 1imeB1 TRP 87 HZ2 -0.56 0.03 -0.06 -0.04 7.44 6.82 1imeB1 TRP 87 HZ3 0.11 -0.04 -0.11 -0.04 7.13 7.05 1imeB1 TRP 87 HH2 -0.12 0.02 -0.06 -0.04 7.19 7.00 1imeB1 ILE 88 H 0.18 0.74 0.30 -0.55 8.25 8.93 1imeB1 ILE 88 HA 0.22 0.27 0.98 -0.75 4.18 4.89 1imeB1 ILE 88 HB 0.10 -0.06 0.11 -0.04 1.89 1.99 1imeB1 ILE 88 HG12 0.08 0.02 -0.19 -0.04 1.49 1.36 1imeB1 ILE 88 HG13 0.02 -0.02 -0.68 -0.04 1.21 0.49 1imeB1 ILE 88 HG23 0.22 -0.02 -0.19 -0.04 0.93 0.90 1imeB1 ILE 88 HD13 -0.05 -0.01 -0.20 -0.04 0.88 0.58 1imeB1 ILE 89 H 0.21 0.58 0.38 -0.55 8.25 8.88 1imeB1 ILE 89 HA 0.18 0.32 1.01 -0.75 4.18 4.94 1imeB1 ILE 89 HB 0.13 -0.01 0.17 -0.04 1.89 2.14 1imeB1 ILE 89 HG12 0.18 0.05 -0.04 -0.04 1.49 1.63 1imeB1 ILE 89 HG13 0.29 -0.07 -0.52 -0.04 1.21 0.87 1imeB1 ILE 89 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 1imeB1 ILE 89 HD13 0.24 0.02 -0.13 -0.04 0.88 0.97 1imeB1 ASP 90 H 0.14 0.75 0.35 -0.55 8.40 9.09 1imeB1 ASP 90 HA -0.00 0.03 0.68 -0.75 4.63 4.57 1imeB1 ASP 90 HB2 0.36 0.09 -0.08 -0.04 2.71 3.04 1imeB1 ASP 90 HB3 0.17 -0.03 0.16 -0.04 2.70 2.96 1imeB1 PRO 91 HA -0.00 0.12 0.37 -0.51 4.44 4.42 1imeB1 PRO 91 HB2 -0.07 0.10 0.04 -0.04 2.28 2.31 1imeB1 PRO 91 HB3 -0.05 0.02 -0.03 -0.04 2.02 1.92 1imeB1 PRO 91 HG2 -0.09 -0.01 0.11 -0.04 2.03 2.00 1imeB1 PRO 91 HG3 -0.10 0.04 0.07 -0.04 2.03 2.01 1imeB1 PRO 91 HD2 -0.11 0.04 0.21 -0.04 3.68 3.78 1imeB1 PRO 91 HD3 -0.07 0.12 0.03 -0.04 3.65 3.69 1imeB1 ILE 92 H -0.03 0.11 -0.21 -0.55 8.25 7.57 1imeB1 ILE 92 HA -0.03 0.32 0.57 -0.75 4.18 4.29 1imeB1 ILE 92 HB -0.12 -0.12 0.09 -0.04 1.89 1.70 1imeB1 ILE 92 HG12 -0.23 0.19 -0.10 -0.04 1.49 1.31 1imeB1 ILE 92 HG13 -0.17 -0.11 -0.51 -0.04 1.21 0.38 1imeB1 ILE 92 HG23 -0.14 -0.02 -0.30 -0.04 0.93 0.42 1imeB1 ILE 92 HD13 -0.65 -0.01 -0.17 -0.04 0.88 0.01 1imeB1 ASP 93 H 0.05 0.89 0.23 -0.55 8.40 9.02 1imeB1 ASP 93 HA 0.10 0.06 0.82 -0.75 4.63 4.85 1imeB1 ASP 93 HB2 0.10 0.10 0.12 -0.04 2.71 2.99 1imeB1 ASP 93 HB3 0.06 -0.02 0.16 -0.04 2.70 2.87 1imeB1 GLY 94 H 0.09 0.07 0.17 -0.55 8.43 8.21 1imeB1 GLY 94 HA2 0.11 0.19 0.42 -0.51 4.01 4.23 1imeB1 GLY 94 HA3 0.13 0.32 1.00 -0.51 4.01 4.95 1imeB1 THR 95 H 0.09 0.08 0.12 -0.55 8.28 8.01 1imeB1 THR 95 HA 0.14 0.09 0.34 -0.75 4.39 4.20 1imeB1 THR 95 HB 0.08 0.03 0.12 -0.04 4.32 4.51 1imeB1 THR 95 HG23 0.08 0.04 -0.17 -0.04 1.22 1.13 1imeB1 THR 96 H 0.11 0.04 -0.04 -0.55 8.28 7.85 1imeB1 THR 96 HA 0.16 0.12 0.37 -0.75 4.39 4.28 1imeB1 THR 96 HB 0.07 -0.03 0.10 -0.04 4.32 4.42 1imeB1 THR 96 HG23 0.09 0.04 -0.04 -0.04 1.22 1.26 1imeB1 ASN 97 H 0.16 0.00 -0.26 -0.55 8.53 7.88 1imeB1 ASN 97 HA 0.22 0.05 0.39 -0.75 4.76 4.66 1imeB1 ASN 97 HB2 0.23 0.05 0.22 -0.04 2.88 3.34 1imeB1 ASN 97 HB3 0.33 0.18 0.04 -0.04 2.79 3.30 1imeB1 ASN 97 HD21 0.35 0.34 0.25 -0.04 7.03 7.93 1imeB1 ASN 97 HD22 0.38 0.44 0.16 -0.04 7.74 8.68 1imeB1 PHE 98 H 0.30 0.39 -0.17 -0.55 8.34 8.31 1imeB1 PHE 98 HA 0.06 0.06 0.27 -0.75 4.62 4.26 1imeB1 PHE 98 HB2 0.05 -0.04 0.02 -0.04 3.15 3.14 1imeB1 PHE 98 HB3 0.05 0.05 0.18 -0.04 3.06 3.30 1imeB1 PHE 98 HD2 0.02 -0.00 -0.09 -0.04 7.28 7.17 1imeB1 PHE 98 HE2 0.01 0.03 -0.08 -0.04 7.38 7.29 1imeB1 PHE 98 HZ 0.00 -0.02 -0.15 -0.04 7.32 7.12 1imeB1 VAL 99 H 0.19 0.51 -0.04 -0.55 8.24 8.35 1imeB1 VAL 99 HA -0.16 -0.00 0.36 -0.75 4.13 3.57 1imeB1 VAL 99 HB 0.07 0.14 0.14 -0.04 2.12 2.42 1imeB1 VAL 99 HG13 -0.16 -0.01 -0.07 -0.04 0.97 0.69 1imeB1 VAL 99 HG23 0.14 -0.00 -0.03 -0.04 0.95 1.01 1imeB1 HIS 100 H 0.16 0.31 -0.36 -0.55 8.41 7.97 1imeB1 HIS 100 HA -0.00 0.13 0.69 -0.75 4.63 4.68 1imeB1 HIS 100 HB2 0.07 0.07 0.15 -0.04 3.26 3.51 1imeB1 HIS 100 HB3 0.07 -0.05 0.08 -0.04 3.20 3.27 1imeB1 HIS 100 HD2 0.02 0.16 0.04 -0.04 6.97 7.14 1imeB1 HIS 100 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 1imeB1 ARG 101 H -0.01 0.37 -0.27 -0.55 8.46 8.00 1imeB1 ARG 101 HA -0.03 0.00 0.27 -0.75 4.34 3.83 1imeB1 ARG 101 HB2 0.01 0.21 0.23 -0.04 1.90 2.31 1imeB1 ARG 101 HB3 -0.03 -0.11 0.22 -0.04 1.80 1.84 1imeB1 ARG 101 HG2 -0.09 0.13 0.09 -0.04 1.67 1.75 1imeB1 ARG 101 HG3 -0.12 0.06 -0.10 -0.04 1.67 1.47 1imeB1 ARG 101 HD2 -0.07 0.01 -0.00 -0.04 3.22 3.12 1imeB1 ARG 101 HD3 -0.04 -0.01 -0.12 -0.04 3.22 3.01 1imeB1 PHE 102 H 0.27 0.39 -0.14 -0.55 8.34 8.30 1imeB1 PHE 102 HA 0.03 0.14 0.57 -0.75 4.62 4.60 1imeB1 PHE 102 HB2 0.07 0.04 0.07 -0.04 3.15 3.29 1imeB1 PHE 102 HB3 0.10 -0.17 0.16 -0.04 3.06 3.11 1imeB1 PHE 102 HD2 0.14 -0.01 -0.02 -0.04 7.28 7.35 1imeB1 PHE 102 HE2 0.13 0.02 0.02 -0.04 7.38 7.51 1imeB1 PHE 102 HZ 0.11 -0.01 0.02 -0.04 7.32 7.40 1imeB1 PRO 103 HA -0.21 0.10 -0.17 -0.51 4.44 3.64 1imeB1 PRO 103 HB2 -0.51 -0.04 0.16 -0.04 2.28 1.85 1imeB1 PRO 103 HB3 -0.29 0.12 0.04 -0.04 2.02 1.85 1imeB1 PRO 103 HG2 -1.01 -0.03 0.00 -0.04 2.03 0.95 1imeB1 PRO 103 HG3 -0.44 0.05 0.06 -0.04 2.03 1.67 1imeB1 PRO 103 HD2 -1.23 0.04 0.14 -0.04 3.68 2.59 1imeB1 PRO 103 HD3 -0.37 0.28 0.26 -0.04 3.65 3.78 1imeB1 PHE 104 H 0.13 0.52 -0.19 -0.55 8.34 8.24 1imeB1 PHE 104 HA 0.00 0.10 0.90 -0.75 4.62 4.87 1imeB1 PHE 104 HB2 0.15 0.08 0.06 -0.04 3.15 3.41 1imeB1 PHE 104 HB3 0.05 -0.15 -0.07 -0.04 3.06 2.85 1imeB1 PHE 104 HD2 -0.05 -0.02 -0.10 -0.04 7.28 7.07 1imeB1 PHE 104 HE2 -0.15 0.02 -0.07 -0.04 7.38 7.14 1imeB1 PHE 104 HZ -0.06 0.03 -0.06 -0.04 7.32 7.18 1imeB1 VAL 105 H 0.08 0.20 0.12 -0.55 8.24 8.09 1imeB1 VAL 105 HA 0.13 0.21 0.88 -0.75 4.13 4.60 1imeB1 VAL 105 HB 0.09 -0.02 -0.01 -0.04 2.12 2.14 1imeB1 VAL 105 HG13 0.22 0.04 -0.24 -0.04 0.97 0.95 1imeB1 VAL 105 HG23 0.10 -0.01 -0.07 -0.04 0.95 0.93 1imeB1 ALA 106 H 0.06 0.54 0.32 -0.55 8.40 8.78 1imeB1 ALA 106 HA 0.01 0.37 1.23 -0.75 4.34 5.20 1imeB1 ALA 106 HB3 0.06 -0.03 -0.15 -0.04 1.41 1.24 1imeB1 VAL 107 H 0.09 0.49 0.33 -0.55 8.24 8.60 1imeB1 VAL 107 HA 0.06 0.21 0.75 -0.75 4.13 4.40 1imeB1 VAL 107 HB 0.17 -0.06 0.17 -0.04 2.12 2.37 1imeB1 VAL 107 HG13 0.08 0.01 -0.04 -0.04 0.97 0.97 1imeB1 VAL 107 HG23 0.08 0.07 -0.04 -0.04 0.95 1.02 1imeB1 SER 108 H 0.10 0.63 0.27 -0.55 8.46 8.92 1imeB1 SER 108 HA 0.13 0.31 1.12 -0.75 4.49 5.29 1imeB1 SER 108 HB2 0.09 -0.07 -0.11 -0.04 3.95 3.82 1imeB1 SER 108 HB3 0.13 -0.01 0.20 -0.04 3.93 4.20 1imeB1 ILE 109 H 0.16 0.77 0.32 -0.55 8.25 8.95 1imeB1 ILE 109 HA 0.21 0.17 0.92 -0.75 4.18 4.73 1imeB1 ILE 109 HB 0.25 -0.03 0.18 -0.04 1.89 2.25 1imeB1 ILE 109 HG12 0.15 0.01 -0.09 -0.04 1.49 1.53 1imeB1 ILE 109 HG13 0.15 -0.11 -0.42 -0.04 1.21 0.79 1imeB1 ILE 109 HG23 0.43 0.01 -0.10 -0.04 0.93 1.22 1imeB1 ILE 109 HD13 0.11 0.00 -0.06 -0.04 0.88 0.89 1imeB1 GLY 110 H 0.17 0.78 0.30 -0.55 8.43 9.13 1imeB1 GLY 110 HA2 0.05 0.25 0.95 -0.51 4.01 4.74 1imeB1 GLY 110 HA3 0.04 -0.11 0.15 -0.51 4.01 3.58 1imeB1 PHE 111 H -0.32 0.57 0.26 -0.55 8.34 8.30 1imeB1 PHE 111 HA -0.63 0.37 1.20 -0.75 4.62 4.80 1imeB1 PHE 111 HB2 -1.42 -0.02 -0.14 -0.04 3.15 1.52 1imeB1 PHE 111 HB3 -2.08 -0.10 0.12 -0.04 3.06 0.96 1imeB1 PHE 111 HD2 -1.45 -0.02 -0.13 -0.04 7.28 5.63 1imeB1 PHE 111 HE2 -1.23 0.03 -0.21 -0.04 7.38 5.93 1imeB1 PHE 111 HZ -0.68 0.02 -0.04 -0.04 7.32 6.57 1imeB1 ALA 112 H -0.82 0.70 0.29 -0.55 8.40 8.02 1imeB1 ALA 112 HA -0.54 0.22 1.07 -0.75 4.34 4.33 1imeB1 ALA 112 HB3 -0.32 -0.04 -0.19 -0.04 1.41 0.82 1imeB1 VAL 113 H -0.53 0.66 0.31 -0.55 8.24 8.13 1imeB1 VAL 113 HA -0.64 0.20 0.82 -0.75 4.13 3.77 1imeB1 VAL 113 HB -0.38 0.01 0.05 -0.04 2.12 1.76 1imeB1 VAL 113 HG13 -0.18 0.02 0.05 -0.04 0.97 0.81 1imeB1 VAL 113 HG23 -1.53 0.00 -0.09 -0.04 0.95 -0.71 1imeB1 ASN 114 H -0.21 0.56 0.13 -0.55 8.53 8.46 1imeB1 ASN 114 HA -0.11 -0.01 0.40 -0.75 4.76 4.29 1imeB1 ASN 114 HB2 -0.09 0.11 -0.12 -0.04 2.88 2.74 1imeB1 ASN 114 HB3 -0.06 -0.00 0.24 -0.04 2.79 2.93 1imeB1 ASN 114 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 1imeB1 ASN 114 HD22 -0.04 -0.04 0.09 -0.04 7.74 7.70 1imeB1 LYS 115 H -0.19 0.18 -0.46 -0.55 8.42 7.39 1imeB1 LYS 115 HA -0.14 -0.02 0.06 -0.75 4.32 3.46 1imeB1 LYS 115 HB2 -0.08 -0.00 -0.67 -0.04 1.87 1.07 1imeB1 LYS 115 HB3 -0.08 0.04 0.08 -0.04 1.79 1.79 1imeB1 LYS 115 HG2 -0.08 -0.08 -0.04 -0.04 1.46 1.22 1imeB1 LYS 115 HG3 -0.08 -0.00 -0.30 -0.04 1.46 1.04 1imeB1 LYS 115 HD2 -0.06 0.03 -0.08 -0.04 1.69 1.53 1imeB1 LYS 115 HD3 -0.06 -0.00 -0.06 -0.04 1.68 1.52 1imeB1 LYS 115 HE2 -0.05 0.15 -0.08 -0.04 2.99 2.98 1imeB1 LYS 115 HE3 -0.07 -0.10 -0.38 -0.04 2.99 2.40 1imeB1 LYS 116 H -0.18 0.56 -0.52 -0.55 8.42 7.73 1imeB1 LYS 116 HA -0.08 0.08 0.79 -0.75 4.32 4.36 1imeB1 LYS 116 HB2 -0.10 0.14 0.03 -0.04 1.87 1.90 1imeB1 LYS 116 HB3 -0.10 -0.01 -0.07 -0.04 1.79 1.57 1imeB1 LYS 116 HG2 -0.03 -0.01 -0.00 -0.04 1.46 1.38 1imeB1 LYS 116 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.40 1imeB1 LYS 116 HD2 -0.04 0.03 -0.02 -0.04 1.69 1.63 1imeB1 LYS 116 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 1imeB1 LYS 116 HE2 -0.06 0.04 -0.28 -0.04 2.99 2.64 1imeB1 LYS 116 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1imeB1 ILE 117 H -0.07 0.12 0.10 -0.55 8.25 7.85 1imeB1 ILE 117 HA -0.24 0.11 0.66 -0.75 4.18 3.96 1imeB1 ILE 117 HB -0.04 -0.03 0.09 -0.04 1.89 1.87 1imeB1 ILE 117 HG12 -0.04 -0.02 -0.05 -0.04 1.49 1.33 1imeB1 ILE 117 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.13 1imeB1 ILE 117 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.66 1imeB1 ILE 117 HD13 -0.11 -0.01 -0.24 -0.04 0.88 0.48 1imeB1 GLU 118 H -0.34 0.68 0.51 -0.55 8.60 8.91 1imeB1 GLU 118 HA -0.04 0.12 0.81 -0.75 4.29 4.42 1imeB1 GLU 118 HB2 -0.39 0.00 0.06 -0.04 2.09 1.72 1imeB1 GLU 118 HB3 -0.28 0.01 0.03 -0.04 1.99 1.71 1imeB1 GLU 118 HG2 -0.11 -0.00 -0.01 -0.04 2.34 2.17 1imeB1 GLU 118 HG3 0.22 -0.05 0.00 -0.04 2.34 2.47 1imeB1 PHE 119 H -0.23 0.31 0.33 -0.55 8.34 8.20 1imeB1 PHE 119 HA 0.04 0.19 0.46 -0.75 4.62 4.55 1imeB1 PHE 119 HB2 0.06 0.13 0.24 -0.04 3.15 3.54 1imeB1 PHE 119 HB3 0.07 0.04 0.13 -0.04 3.06 3.26 1imeB1 PHE 119 HD2 0.07 0.03 -0.30 -0.04 7.28 7.05 1imeB1 PHE 119 HE2 -0.12 0.02 -0.15 -0.04 7.38 7.09 1imeB1 PHE 119 HZ -0.74 0.02 -0.29 -0.04 7.32 6.27 1imeB1 GLY 120 H 0.28 0.66 0.36 -0.55 8.43 9.18 1imeB1 GLY 120 HA2 0.19 0.13 0.95 -0.51 4.01 4.76 1imeB1 GLY 120 HA3 0.13 0.18 0.40 -0.51 4.01 4.21 1imeB1 VAL 121 H 0.21 0.60 0.36 -0.55 8.24 8.86 1imeB1 VAL 121 HA 0.17 0.34 0.88 -0.75 4.13 4.76 1imeB1 VAL 121 HB 0.19 -0.09 0.12 -0.04 2.12 2.30 1imeB1 VAL 121 HG13 0.11 0.01 -0.10 -0.04 0.97 0.94 1imeB1 VAL 121 HG23 0.19 -0.00 -0.17 -0.04 0.95 0.92 1imeB1 VAL 122 H 0.21 0.76 0.25 -0.55 8.24 8.90 1imeB1 VAL 122 HA 0.15 0.27 0.99 -0.75 4.13 4.79 1imeB1 VAL 122 HB 0.13 0.03 0.04 -0.04 2.12 2.28 1imeB1 VAL 122 HG13 0.05 -0.02 -0.28 -0.04 0.97 0.68 1imeB1 VAL 122 HG23 0.06 -0.02 -0.35 -0.04 0.95 0.60 1imeB1 TYR 123 H 0.23 0.48 0.27 -0.55 8.29 8.72 1imeB1 TYR 123 HA 0.14 0.29 1.12 -0.75 4.56 5.35 1imeB1 TYR 123 HB2 0.07 -0.02 -0.14 -0.04 3.06 2.94 1imeB1 TYR 123 HB3 0.06 -0.06 0.13 -0.04 2.98 3.07 1imeB1 TYR 123 HD2 0.05 0.03 -0.18 -0.04 7.15 7.00 1imeB1 TYR 123 HE2 0.02 0.01 -0.26 -0.04 6.85 6.58 1imeB1 SER 124 H 0.08 0.75 0.27 -0.55 8.46 9.02 1imeB1 SER 124 HA -0.04 0.16 0.85 -0.75 4.49 4.71 1imeB1 SER 124 HB2 0.19 0.00 0.01 -0.04 3.95 4.11 1imeB1 SER 124 HB3 0.10 -0.01 0.22 -0.04 3.93 4.20 1imeB1 CYS 125 H -0.17 0.50 0.31 -0.55 8.50 8.59 1imeB1 CYS 125 HA -0.62 0.06 0.07 -0.75 4.58 3.34 1imeB1 CYS 125 HB2 -0.05 -0.05 0.09 -0.04 2.97 2.92 1imeB1 CYS 125 HB3 -0.06 0.11 -0.01 -0.04 2.97 2.97 1imeB1 VAL 126 H -0.09 0.05 0.03 -0.55 8.24 7.68 1imeB1 VAL 126 HA -0.07 0.13 0.29 -0.75 4.13 3.73 1imeB1 VAL 126 HB -0.18 0.08 0.04 -0.04 2.12 2.02 1imeB1 VAL 126 HG13 -0.13 0.02 -0.03 -0.04 0.97 0.79 1imeB1 VAL 126 HG23 -0.07 -0.03 -0.08 -0.04 0.95 0.74 1imeB1 GLU 127 H -0.08 -0.05 -0.26 -0.55 8.60 7.66 1imeB1 GLU 127 HA -0.05 0.14 0.50 -0.75 4.29 4.13 1imeB1 GLU 127 HB2 0.02 -0.07 -0.05 -0.04 2.09 1.95 1imeB1 GLU 127 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 1imeB1 GLU 127 HG2 -0.05 0.09 -0.01 -0.04 2.34 2.33 1imeB1 GLU 127 HG3 -0.03 -0.10 0.03 -0.04 2.34 2.19 1imeB1 GLY 128 H -0.12 0.29 -0.30 -0.55 8.43 7.75 1imeB1 GLY 128 HA2 0.05 0.00 0.24 -0.51 4.01 3.79 1imeB1 GLY 128 HA3 0.04 0.08 0.46 -0.51 4.01 4.07 1imeB1 LYS 129 H -0.02 0.24 -0.03 -0.55 8.42 8.06 1imeB1 LYS 129 HA 0.01 0.25 0.95 -0.75 4.32 4.77 1imeB1 LYS 129 HB2 0.09 -0.13 0.07 -0.04 1.87 1.85 1imeB1 LYS 129 HB3 -0.30 0.00 -0.11 -0.04 1.79 1.34 1imeB1 LYS 129 HG2 -0.03 0.10 -0.17 -0.04 1.46 1.32 1imeB1 LYS 129 HG3 0.02 0.05 -0.35 -0.04 1.46 1.14 1imeB1 LYS 129 HD2 0.16 -0.10 -0.08 -0.04 1.69 1.63 1imeB1 LYS 129 HD3 0.01 0.01 -0.09 -0.04 1.68 1.56 1imeB1 LYS 129 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 1imeB1 LYS 129 HE3 0.09 -0.02 -0.06 -0.04 2.99 2.95 1imeB1 MET 130 H 0.03 0.21 0.16 -0.55 8.47 8.32 1imeB1 MET 130 HA 0.32 0.15 0.94 -0.75 4.52 5.17 1imeB1 MET 130 HB2 0.05 0.04 -0.03 -0.04 2.15 2.17 1imeB1 MET 130 HB3 0.03 -0.05 0.18 -0.04 2.03 2.15 1imeB1 MET 130 HG2 -0.04 0.02 -0.07 -0.04 2.63 2.50 1imeB1 MET 130 HG3 0.05 0.01 -0.27 -0.04 2.56 2.32 1imeB1 MET 130 HE3 -0.42 0.04 -0.08 -0.04 2.10 1.60 1imeB1 TYR 131 H 0.36 0.64 0.36 -0.55 8.29 9.10 1imeB1 TYR 131 HA 0.10 0.37 1.06 -0.75 4.56 5.34 1imeB1 TYR 131 HB2 0.08 -0.11 0.12 -0.04 3.06 3.11 1imeB1 TYR 131 HB3 0.06 0.06 0.00 -0.04 2.98 3.07 1imeB1 TYR 131 HD2 0.06 0.11 -0.07 -0.04 7.15 7.21 1imeB1 TYR 131 HE2 0.04 0.02 -0.11 -0.04 6.85 6.75 1imeB1 THR 132 H 0.22 0.62 0.39 -0.55 8.28 8.96 1imeB1 THR 132 HA 0.17 0.31 1.01 -0.75 4.39 5.13 1imeB1 THR 132 HB 0.11 0.01 -0.00 -0.04 4.32 4.40 1imeB1 THR 132 HG23 0.08 -0.02 -0.20 -0.04 1.22 1.03 1imeB1 ALA 133 H 0.17 0.45 0.32 -0.55 8.40 8.79 1imeB1 ALA 133 HA 0.19 0.34 0.65 -0.75 4.34 4.76 1imeB1 ALA 133 HB3 0.10 -0.02 -0.19 -0.04 1.41 1.26 1imeB1 ARG 134 H 0.15 0.50 0.21 -0.55 8.46 8.77 1imeB1 ARG 134 HA 0.21 0.19 0.90 -0.75 4.34 4.88 1imeB1 ARG 134 HB2 0.11 -0.04 -0.01 -0.04 1.90 1.92 1imeB1 ARG 134 HB3 0.12 0.01 0.08 -0.04 1.80 1.97 1imeB1 ARG 134 HG2 0.11 -0.06 0.00 -0.04 1.67 1.68 1imeB1 ARG 134 HG3 0.14 0.19 -0.06 -0.04 1.67 1.90 1imeB1 ARG 134 HD2 0.28 0.29 0.27 -0.04 3.22 4.02 1imeB1 ARG 134 HD3 0.23 -0.14 -0.01 -0.04 3.22 3.26 1imeB1 LYS 135 H 0.13 0.58 0.28 -0.55 8.42 8.86 1imeB1 LYS 135 HA 0.07 -0.01 0.42 -0.75 4.32 4.04 1imeB1 LYS 135 HB2 0.06 0.09 0.23 -0.04 1.87 2.20 1imeB1 LYS 135 HB3 0.09 -0.01 0.19 -0.04 1.79 2.02 1imeB1 LYS 135 HG2 0.05 0.01 -0.06 -0.04 1.46 1.43 1imeB1 LYS 135 HG3 0.04 -0.07 0.12 -0.04 1.46 1.51 1imeB1 LYS 135 HD2 0.02 0.10 0.08 -0.04 1.69 1.84 1imeB1 LYS 135 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1imeB1 LYS 135 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 1imeB1 LYS 135 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1imeB1 GLY 136 H 0.05 0.12 0.20 -0.55 8.43 8.26 1imeB1 GLY 136 HA2 0.05 0.02 0.40 -0.51 4.01 3.96 1imeB1 GLY 136 HA3 0.06 0.08 0.46 -0.51 4.01 4.09 1imeB1 LYS 137 H 0.10 0.57 -0.25 -0.55 8.42 8.28 1imeB1 LYS 137 HA 0.10 0.25 1.05 -0.75 4.32 4.97 1imeB1 LYS 137 HB2 0.15 0.00 0.03 -0.04 1.87 2.02 1imeB1 LYS 137 HB3 0.12 -0.04 0.13 -0.04 1.79 1.96 1imeB1 LYS 137 HG2 0.10 0.10 -0.20 -0.04 1.46 1.43 1imeB1 LYS 137 HG3 0.08 -0.10 -0.04 -0.04 1.46 1.37 1imeB1 LYS 137 HD2 0.07 0.07 -0.40 -0.04 1.69 1.39 1imeB1 LYS 137 HD3 0.08 0.01 -0.07 -0.04 1.68 1.66 1imeB1 LYS 137 HE2 0.05 -0.06 -0.02 -0.04 2.99 2.92 1imeB1 LYS 137 HE3 0.05 0.02 -0.01 -0.04 2.99 3.02 1imeB1 GLY 138 H 0.08 -0.02 0.03 -0.55 8.43 7.97 1imeB1 GLY 138 HA2 -0.03 0.18 0.43 -0.51 4.01 4.08 1imeB1 GLY 138 HA3 0.01 0.18 0.81 -0.51 4.01 4.50 1imeB1 ALA 139 H -0.30 0.30 0.23 -0.55 8.40 8.09 1imeB1 ALA 139 HA 0.04 0.22 1.09 -0.75 4.34 4.93 1imeB1 ALA 139 HB3 -0.04 -0.02 -0.03 -0.04 1.41 1.28 1imeB1 PHE 140 H 0.19 0.59 0.36 -0.55 8.34 8.93 1imeB1 PHE 140 HA 0.03 0.37 0.94 -0.75 4.62 5.21 1imeB1 PHE 140 HB2 0.02 -0.09 -0.09 -0.04 3.15 2.95 1imeB1 PHE 140 HB3 0.00 -0.14 -0.27 -0.04 3.06 2.62 1imeB1 PHE 140 HD2 0.02 0.05 -0.53 -0.04 7.28 6.78 1imeB1 PHE 140 HE2 0.02 0.09 -0.12 -0.04 7.38 7.33 1imeB1 PHE 140 HZ 0.02 0.03 0.01 -0.04 7.32 7.34 1imeB1 CYS 141 H 0.07 0.76 0.16 -0.55 8.50 8.95 1imeB1 CYS 141 HA -0.22 0.22 0.72 -0.75 4.58 4.56 1imeB1 CYS 141 HB2 -0.27 -0.00 -0.05 -0.04 2.97 2.61 1imeB1 CYS 141 HB3 -0.10 0.08 0.10 -0.04 2.97 3.01 1imeB1 ASN 142 H -0.06 0.58 0.21 -0.55 8.53 8.71 1imeB1 ASN 142 HA -0.01 0.01 0.35 -0.75 4.76 4.36 1imeB1 ASN 142 HB2 -0.03 0.07 -0.08 -0.04 2.88 2.80 1imeB1 ASN 142 HB3 -0.01 0.03 0.27 -0.04 2.79 3.04 1imeB1 ASN 142 HD21 0.02 0.40 0.29 -0.04 7.03 7.70 1imeB1 ASN 142 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 1imeB1 GLY 143 H 0.08 0.04 -0.48 -0.55 8.43 7.52 1imeB1 GLY 143 HA2 -0.03 -0.03 0.25 -0.51 4.01 3.69 1imeB1 GLY 143 HA3 0.01 0.18 0.73 -0.51 4.01 4.42 1imeB1 GLN 144 H 0.08 0.49 -0.17 -0.55 8.47 8.33 1imeB1 GLN 144 HA 0.13 0.04 0.59 -0.75 4.36 4.37 1imeB1 GLN 144 HB2 0.04 0.06 0.19 -0.04 2.15 2.39 1imeB1 GLN 144 HB3 0.04 0.14 -0.03 -0.04 2.02 2.13 1imeB1 GLN 144 HG2 0.04 -0.02 0.05 -0.04 2.40 2.42 1imeB1 GLN 144 HG3 0.03 0.01 0.03 -0.04 2.39 2.42 1imeB1 GLN 144 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1imeB1 GLN 144 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 1imeB1 LYS 145 H 0.14 0.08 0.23 -0.55 8.42 8.31 1imeB1 LYS 145 HA -0.69 0.22 0.64 -0.75 4.32 3.73 1imeB1 LYS 145 HB2 0.07 -0.03 0.19 -0.04 1.87 2.06 1imeB1 LYS 145 HB3 -0.03 -0.05 0.13 -0.04 1.79 1.79 1imeB1 LYS 145 HG2 -0.20 0.17 0.01 -0.04 1.46 1.40 1imeB1 LYS 145 HG3 -0.53 0.00 0.17 -0.04 1.46 1.06 1imeB1 LYS 145 HD2 0.04 -0.05 0.06 -0.04 1.69 1.70 1imeB1 LYS 145 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1imeB1 LYS 145 HE2 -0.01 0.02 0.08 -0.04 2.99 3.03 1imeB1 LYS 145 HE3 0.02 -0.05 0.04 -0.04 2.99 2.95 1imeB1 LEU 146 H -0.29 0.41 0.36 -0.55 8.37 8.31 1imeB1 LEU 146 HA -0.04 0.17 0.89 -0.75 4.35 4.61 1imeB1 LEU 146 HB2 -0.05 -0.07 -0.07 -0.04 1.64 1.42 1imeB1 LEU 146 HB3 0.01 0.19 -0.04 -0.04 1.64 1.75 1imeB1 LEU 146 HG -0.04 -0.02 -0.30 -0.04 1.64 1.24 1imeB1 LEU 146 HD13 0.19 -0.03 -0.32 -0.04 0.93 0.72 1imeB1 LEU 146 HD23 0.03 0.01 -0.20 -0.04 0.89 0.70 1imeB1 GLN 147 H -0.01 0.34 0.24 -0.55 8.47 8.49 1imeB1 GLN 147 HA -0.03 0.28 0.86 -0.75 4.36 4.72 1imeB1 GLN 147 HB2 -0.03 -0.07 -0.09 -0.04 2.15 1.92 1imeB1 GLN 147 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 1imeB1 GLN 147 HG2 -0.01 0.18 0.05 -0.04 2.40 2.58 1imeB1 GLN 147 HG3 -0.02 0.03 0.16 -0.04 2.39 2.52 1imeB1 GLN 147 HE21 -0.00 -0.11 -0.01 -0.04 6.97 6.80 1imeB1 GLN 147 HE22 -0.00 0.12 -0.03 -0.04 7.69 7.73 1imeB1 VAL 148 H -0.01 0.45 0.22 -0.55 8.24 8.35 1imeB1 VAL 148 HA -0.00 0.09 0.43 -0.75 4.13 3.89 1imeB1 VAL 148 HB -0.00 -0.14 0.15 -0.04 2.12 2.08 1imeB1 VAL 148 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 1imeB1 VAL 148 HG23 -0.01 0.12 -0.06 -0.04 0.95 0.95 1imeB1 SER 149 H 0.00 0.08 0.22 -0.55 8.46 8.21 1imeB1 SER 149 HA 0.01 0.15 0.51 -0.75 4.49 4.40 1imeB1 SER 149 HB2 0.01 -0.14 0.19 -0.04 3.95 3.97 1imeB1 SER 149 HB3 0.01 0.24 0.20 -0.04 3.93 4.34 1imeB1 GLN 150 H 0.00 0.10 0.16 -0.55 8.47 8.19 1imeB1 GLN 150 HA -0.00 0.36 0.97 -0.75 4.36 4.94 1imeB1 GLN 150 HB2 0.00 -0.03 0.08 -0.04 2.15 2.16 1imeB1 GLN 150 HB3 -0.00 -0.05 0.09 -0.04 2.02 2.02 1imeB1 GLN 150 HG2 -0.00 0.04 -0.03 -0.04 2.40 2.37 1imeB1 GLN 150 HG3 0.00 0.08 -0.16 -0.04 2.39 2.28 1imeB1 GLN 150 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 1imeB1 GLN 150 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1imeB1 GLN 151 H 0.00 0.05 -0.09 -0.55 8.47 7.89 1imeB1 GLN 151 HA -0.01 0.00 0.37 -0.75 4.36 3.97 1imeB1 GLN 151 HB2 -0.00 0.04 0.08 -0.04 2.15 2.23 1imeB1 GLN 151 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.97 1imeB1 GLN 151 HG2 -0.04 0.10 -0.25 -0.04 2.40 2.17 1imeB1 GLN 151 HG3 -0.03 -0.11 -0.33 -0.04 2.39 1.87 1imeB1 GLN 151 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1imeB1 GLN 151 HE22 0.01 0.05 -0.00 -0.04 7.69 7.70 1imeB1 GLU 152 H -0.02 0.09 0.18 -0.55 8.60 8.31 1imeB1 GLU 152 HA -0.02 0.19 0.90 -0.75 4.29 4.60 1imeB1 GLU 152 HB2 -0.01 0.02 0.03 -0.04 2.09 2.08 1imeB1 GLU 152 HB3 -0.02 -0.04 0.11 -0.04 1.99 2.00 1imeB1 GLU 152 HG2 -0.01 -0.08 -0.08 -0.04 2.34 2.13 1imeB1 GLU 152 HG3 -0.01 0.22 -0.15 -0.04 2.34 2.35 1imeB1 ASP 153 H -0.03 0.08 0.01 -0.55 8.40 7.91 1imeB1 ASP 153 HA -0.04 0.19 0.88 -0.75 4.63 4.91 1imeB1 ASP 153 HB2 -0.03 0.06 -0.00 -0.04 2.71 2.70 1imeB1 ASP 153 HB3 -0.04 -0.00 0.12 -0.04 2.70 2.73 1imeB1 ILE 154 H -0.05 0.25 0.07 -0.55 8.25 7.98 1imeB1 ILE 154 HA -0.06 0.02 0.25 -0.75 4.18 3.64 1imeB1 ILE 154 HB -0.04 -0.00 0.04 -0.04 1.89 1.85 1imeB1 ILE 154 HG12 -0.05 0.09 -0.08 -0.04 1.49 1.40 1imeB1 ILE 154 HG13 -0.05 0.03 -0.02 -0.04 1.21 1.13 1imeB1 ILE 154 HG23 -0.05 0.04 -0.02 -0.04 0.93 0.86 1imeB1 ILE 154 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.72 1imeB1 THR 155 H -0.08 0.03 -0.24 -0.55 8.28 7.45 1imeB1 THR 155 HA -0.10 0.54 0.51 -0.75 4.39 4.58 1imeB1 THR 155 HB -0.06 0.11 0.08 -0.04 4.32 4.41 1imeB1 THR 155 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 1imeB1 LYS 156 H -0.17 0.23 -0.50 -0.55 8.42 7.43 1imeB1 LYS 156 HA -1.16 0.28 1.02 -0.75 4.32 3.70 1imeB1 LYS 156 HB2 -0.12 -0.03 0.04 -0.04 1.87 1.71 1imeB1 LYS 156 HB3 -0.12 -0.03 0.15 -0.04 1.79 1.75 1imeB1 LYS 156 HG2 -0.04 0.09 -0.05 -0.04 1.46 1.42 1imeB1 LYS 156 HG3 -0.11 -0.08 -0.38 -0.04 1.46 0.85 1imeB1 LYS 156 HD2 -0.03 -0.09 -0.02 -0.04 1.69 1.50 1imeB1 LYS 156 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 1imeB1 LYS 156 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 1imeB1 LYS 156 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.86 1imeB1 SER 157 H -0.18 0.41 -0.08 -0.55 8.46 8.06 1imeB1 SER 157 HA -0.04 0.11 0.66 -0.75 4.49 4.46 1imeB1 SER 157 HB2 -0.02 -0.07 -0.00 -0.04 3.95 3.82 1imeB1 SER 157 HB3 -0.05 0.01 -0.10 -0.04 3.93 3.74 1imeB1 LEU 158 H 0.03 0.14 0.18 -0.55 8.37 8.17 1imeB1 LEU 158 HA 0.08 0.19 0.79 -0.75 4.35 4.66 1imeB1 LEU 158 HB2 0.09 0.06 0.05 -0.04 1.64 1.80 1imeB1 LEU 158 HB3 0.05 -0.09 0.21 -0.04 1.64 1.78 1imeB1 LEU 158 HG 0.06 -0.02 -0.17 -0.04 1.64 1.47 1imeB1 LEU 158 HD13 0.08 0.02 -0.14 -0.04 0.93 0.86 1imeB1 LEU 158 HD23 0.04 0.05 -0.00 -0.04 0.89 0.94 1imeB1 LEU 159 H 0.09 0.70 0.27 -0.55 8.37 8.89 1imeB1 LEU 159 HA 0.08 0.15 1.05 -0.75 4.35 4.88 1imeB1 LEU 159 HB2 0.13 0.02 0.07 -0.04 1.64 1.83 1imeB1 LEU 159 HB3 0.17 0.01 0.04 -0.04 1.64 1.81 1imeB1 LEU 159 HG 0.05 0.05 -0.19 -0.04 1.64 1.51 1imeB1 LEU 159 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 1imeB1 LEU 159 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.68 1imeB1 VAL 160 H 0.13 0.62 0.45 -0.55 8.24 8.88 1imeB1 VAL 160 HA 0.06 0.25 0.88 -0.75 4.13 4.56 1imeB1 VAL 160 HB 0.07 -0.08 0.07 -0.04 2.12 2.14 1imeB1 VAL 160 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1imeB1 VAL 160 HG23 0.15 0.02 0.03 -0.04 0.95 1.11 1imeB1 THR 161 H 0.01 0.63 0.36 -0.55 8.28 8.72 1imeB1 THR 161 HA -0.18 0.10 0.48 -0.75 4.39 4.04 1imeB1 THR 161 HB -0.52 0.03 -0.11 -0.04 4.32 3.68 1imeB1 THR 161 HG23 -0.10 -0.00 -0.22 -0.04 1.22 0.86 1imeB1 GLU 162 H -0.18 0.31 0.23 -0.55 8.60 8.41 1imeB1 GLU 162 HA -0.05 0.19 0.74 -0.75 4.29 4.41 1imeB1 GLU 162 HB2 -0.01 -0.01 -0.02 -0.04 2.09 2.01 1imeB1 GLU 162 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 1imeB1 GLU 162 HG2 0.09 -0.01 -0.45 -0.04 2.34 1.93 1imeB1 GLU 162 HG3 0.03 -0.08 -0.21 -0.04 2.34 2.03 1imeB1 LEU 163 H -0.05 0.15 0.10 -0.55 8.37 8.03 1imeB1 LEU 163 HA -0.05 0.16 0.57 -0.75 4.35 4.28 1imeB1 LEU 163 HB2 -0.04 0.01 0.08 -0.04 1.64 1.65 1imeB1 LEU 163 HB3 -0.04 0.07 0.10 -0.04 1.64 1.73 1imeB1 LEU 163 HG -0.05 -0.06 -0.01 -0.04 1.64 1.47 1imeB1 LEU 163 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 1imeB1 LEU 163 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.74 1imeB1 GLY 164 H -0.03 -0.11 -0.24 -0.55 8.43 7.50 1imeB1 GLY 164 HA2 -0.01 -0.09 0.23 -0.51 4.01 3.63 1imeB1 GLY 164 HA3 -0.02 0.21 0.55 -0.51 4.01 4.24 1imeB1 SER 165 H 0.01 0.10 0.13 -0.55 8.46 8.15 1imeB1 SER 165 HA 0.02 0.19 0.75 -0.75 4.49 4.70 1imeB1 SER 165 HB2 0.05 0.00 -0.05 -0.04 3.95 3.91 1imeB1 SER 165 HB3 0.06 -0.02 0.07 -0.04 3.93 4.00 1imeB1 SER 166 H 0.00 0.04 -0.00 -0.55 8.46 7.96 1imeB1 SER 166 HA 0.01 0.07 0.58 -0.75 4.49 4.40 1imeB1 SER 166 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 1imeB1 SER 166 HB3 -0.00 0.07 0.06 -0.04 3.93 4.02 1imeB1 ARG 167 H 0.01 0.05 0.19 -0.55 8.46 8.16 1imeB1 ARG 167 HA -0.00 0.25 0.63 -0.75 4.34 4.46 1imeB1 ARG 167 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 1imeB1 ARG 167 HB3 0.00 0.00 0.15 -0.04 1.80 1.92 1imeB1 ARG 167 HG2 0.01 0.07 -0.34 -0.04 1.67 1.36 1imeB1 ARG 167 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.55 1imeB1 ARG 167 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 1imeB1 ARG 167 HD3 -0.00 0.23 0.03 -0.04 3.22 3.44 1imeB1 THR 168 H 0.00 -0.03 0.11 -0.55 8.28 7.82 1imeB1 THR 168 HA 0.00 0.18 0.55 -0.75 4.39 4.37 1imeB1 THR 168 HB 0.00 -0.17 0.14 -0.04 4.32 4.25 1imeB1 THR 168 HG23 0.00 0.00 0.01 -0.04 1.22 1.19 1imeB1 PRO 169 HA -0.00 0.08 0.22 -0.51 4.44 4.23 1imeB1 PRO 169 HB2 -0.00 0.01 0.14 -0.04 2.28 2.38 1imeB1 PRO 169 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 1imeB1 PRO 169 HG2 -0.00 0.06 0.13 -0.04 2.03 2.18 1imeB1 PRO 169 HG3 -0.00 0.12 0.16 -0.04 2.03 2.27 1imeB1 PRO 169 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1imeB1 PRO 169 HD3 0.00 0.17 0.35 -0.04 3.65 4.14 1imeB1 GLU 170 H -0.00 0.12 -0.16 -0.55 8.60 8.01 1imeB1 GLU 170 HA -0.00 0.08 0.30 -0.75 4.29 3.91 1imeB1 GLU 170 HB2 -0.00 0.02 0.08 -0.04 2.09 2.15 1imeB1 GLU 170 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 1imeB1 GLU 170 HG2 -0.00 0.02 -0.19 -0.04 2.34 2.13 1imeB1 GLU 170 HG3 -0.00 0.02 0.01 -0.04 2.34 2.34 1imeB1 THR 171 H -0.00 0.15 -0.12 -0.55 8.28 7.76 1imeB1 THR 171 HA -0.01 0.12 0.66 -0.75 4.39 4.42 1imeB1 THR 171 HB -0.00 0.00 0.12 -0.04 4.32 4.39 1imeB1 THR 171 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 1imeB1 VAL 172 H -0.01 0.48 -0.23 -0.55 8.24 7.93 1imeB1 VAL 172 HA -0.01 0.06 0.31 -0.75 4.13 3.73 1imeB1 VAL 172 HB -0.01 0.10 0.01 -0.04 2.12 2.18 1imeB1 VAL 172 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.81 1imeB1 VAL 172 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.67 1imeB1 ARG 173 H -0.01 0.70 -0.00 -0.55 8.46 8.60 1imeB1 ARG 173 HA -0.01 -0.00 0.35 -0.75 4.34 3.93 1imeB1 ARG 173 HB2 -0.00 0.11 0.10 -0.04 1.90 2.07 1imeB1 ARG 173 HB3 -0.00 0.07 0.04 -0.04 1.80 1.86 1imeB1 ARG 173 HG2 -0.00 -0.00 -0.01 -0.04 1.67 1.61 1imeB1 ARG 173 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1imeB1 ARG 173 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1imeB1 ARG 173 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 1imeB1 MET 174 H -0.00 0.36 -0.39 -0.55 8.47 7.88 1imeB1 MET 174 HA -0.00 0.03 0.50 -0.75 4.52 4.30 1imeB1 MET 174 HB2 -0.00 0.16 0.23 -0.04 2.15 2.50 1imeB1 MET 174 HB3 -0.00 -0.02 0.02 -0.04 2.03 1.99 1imeB1 MET 174 HG2 -0.00 -0.05 0.03 -0.04 2.63 2.57 1imeB1 MET 174 HG3 -0.00 0.18 0.12 -0.04 2.56 2.81 1imeB1 MET 174 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 1imeB1 VAL 175 H -0.00 0.49 -0.05 -0.55 8.24 8.13 1imeB1 VAL 175 HA 0.02 0.00 0.43 -0.75 4.13 3.83 1imeB1 VAL 175 HB -0.01 0.16 0.24 -0.04 2.12 2.46 1imeB1 VAL 175 HG13 -0.03 -0.00 -0.03 -0.04 0.97 0.87 1imeB1 VAL 175 HG23 -0.01 0.05 0.06 -0.04 0.95 1.01 1imeB1 LEU 176 H -0.01 0.58 -0.05 -0.55 8.37 8.35 1imeB1 LEU 176 HA -0.02 0.00 0.36 -0.75 4.35 3.94 1imeB1 LEU 176 HB2 -0.01 0.07 0.13 -0.04 1.64 1.78 1imeB1 LEU 176 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 1imeB1 LEU 176 HG -0.02 0.11 0.04 -0.04 1.64 1.73 1imeB1 LEU 176 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.79 1imeB1 LEU 176 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.75 1imeB1 SER 177 H -0.00 0.57 -0.19 -0.55 8.46 8.29 1imeB1 SER 177 HA 0.00 -0.00 0.43 -0.75 4.49 4.17 1imeB1 SER 177 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 1imeB1 SER 177 HB3 0.00 0.10 0.22 -0.04 3.93 4.21 1imeB1 ASN 178 H 0.02 0.56 -0.15 -0.55 8.53 8.41 1imeB1 ASN 178 HA 0.00 0.05 0.51 -0.75 4.76 4.57 1imeB1 ASN 178 HB2 0.07 0.16 0.21 -0.04 2.88 3.27 1imeB1 ASN 178 HB3 0.06 -0.08 -0.01 -0.04 2.79 2.71 1imeB1 ASN 178 HD21 0.01 0.49 0.13 -0.04 7.03 7.62 1imeB1 ASN 178 HD22 0.07 -0.11 0.02 -0.04 7.74 7.67 1imeB1 MET 179 H 0.04 0.53 -0.15 -0.55 8.47 8.34 1imeB1 MET 179 HA 0.10 -0.02 0.41 -0.75 4.52 4.26 1imeB1 MET 179 HB2 -0.01 0.11 0.14 -0.04 2.15 2.34 1imeB1 MET 179 HB3 -0.06 -0.02 -0.08 -0.04 2.03 1.83 1imeB1 MET 179 HG2 0.02 -0.05 -0.03 -0.04 2.63 2.53 1imeB1 MET 179 HG3 0.09 -0.01 -0.04 -0.04 2.56 2.56 1imeB1 MET 179 HE3 -0.13 0.00 -0.07 -0.04 2.10 1.86 1imeB1 GLU 180 H 0.02 0.45 -0.28 -0.55 8.60 8.24 1imeB1 GLU 180 HA 0.09 -0.01 0.37 -0.75 4.29 3.98 1imeB1 GLU 180 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 1imeB1 GLU 180 HB3 0.02 0.16 0.18 -0.04 1.99 2.32 1imeB1 GLU 180 HG2 0.06 0.00 -0.11 -0.04 2.34 2.25 1imeB1 GLU 180 HG3 0.06 -0.04 0.01 -0.04 2.34 2.32 1imeB1 LYS 181 H 0.02 0.45 -0.08 -0.55 8.42 8.26 1imeB1 LYS 181 HA 0.02 0.02 0.36 -0.75 4.32 3.97 1imeB1 LYS 181 HB2 -0.01 0.08 0.17 -0.04 1.87 2.06 1imeB1 LYS 181 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 1imeB1 LYS 181 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.40 1imeB1 LYS 181 HG3 0.00 0.07 0.10 -0.04 1.46 1.59 1imeB1 LYS 181 HD2 -0.01 -0.10 0.07 -0.04 1.69 1.60 1imeB1 LYS 181 HD3 -0.02 0.32 0.14 -0.04 1.68 2.08 1imeB1 LYS 181 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1imeB1 LYS 181 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1imeB1 LEU 182 H 0.02 0.40 -0.24 -0.55 8.37 8.01 1imeB1 LEU 182 HA -0.01 0.03 0.22 -0.75 4.35 3.84 1imeB1 LEU 182 HB2 0.05 0.09 0.11 -0.04 1.64 1.85 1imeB1 LEU 182 HB3 0.02 -0.08 -0.07 -0.04 1.64 1.48 1imeB1 LEU 182 HG -0.12 0.12 -0.01 -0.04 1.64 1.59 1imeB1 LEU 182 HD13 -0.37 -0.03 -0.09 -0.04 0.93 0.40 1imeB1 LEU 182 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.65 1imeB1 PHE 183 H 0.22 0.57 -0.14 -0.55 8.34 8.44 1imeB1 PHE 183 HA 0.01 -0.07 0.38 -0.75 4.62 4.19 1imeB1 PHE 183 HB2 0.02 0.19 0.13 -0.04 3.15 3.44 1imeB1 PHE 183 HB3 0.01 0.06 0.04 -0.04 3.06 3.13 1imeB1 PHE 183 HD2 0.02 -0.02 -0.08 -0.04 7.28 7.16 1imeB1 PHE 183 HE2 0.02 -0.06 -0.01 -0.04 7.38 7.29 1imeB1 PHE 183 HZ 0.02 -0.01 0.00 -0.04 7.32 7.28 1imeB1 CYS 184 H 0.10 0.53 -0.25 -0.55 8.50 8.34 1imeB1 CYS 184 HA -0.07 0.07 0.63 -0.75 4.58 4.46 1imeB1 CYS 184 HB2 0.03 0.14 0.08 -0.04 2.97 3.18 1imeB1 CYS 184 HB3 0.00 -0.06 0.10 -0.04 2.97 2.97 1imeB1 ILE 185 H -0.02 0.35 -0.39 -0.55 8.25 7.63 1imeB1 ILE 185 HA -0.03 -0.02 0.35 -0.75 4.18 3.73 1imeB1 ILE 185 HB -0.04 0.09 -0.14 -0.04 1.89 1.76 1imeB1 ILE 185 HG12 -0.03 -0.06 -0.02 -0.04 1.49 1.34 1imeB1 ILE 185 HG13 -0.02 0.23 0.03 -0.04 1.21 1.41 1imeB1 ILE 185 HG23 -0.04 -0.03 -0.20 -0.04 0.93 0.62 1imeB1 ILE 185 HD13 -0.04 -0.04 -0.08 -0.04 0.88 0.68 1imeB1 PRO 186 HA -0.11 0.10 -0.11 -0.51 4.44 3.80 1imeB1 PRO 186 HB2 -0.18 0.15 0.02 -0.04 2.28 2.23 1imeB1 PRO 186 HB3 -0.14 -0.01 0.01 -0.04 2.02 1.84 1imeB1 PRO 186 HG2 -0.05 0.00 -0.03 -0.04 2.03 1.91 1imeB1 PRO 186 HG3 -0.06 -0.05 0.03 -0.04 2.03 1.92 1imeB1 PRO 186 HD2 -0.05 -0.05 0.26 -0.04 3.68 3.79 1imeB1 PRO 186 HD3 -0.05 0.09 0.24 -0.04 3.65 3.90 1imeB1 VAL 187 H -0.12 0.24 0.16 -0.55 8.24 7.97 1imeB1 VAL 187 HA -0.08 0.20 0.87 -0.75 4.13 4.36 1imeB1 VAL 187 HB 0.02 0.02 0.07 -0.04 2.12 2.19 1imeB1 VAL 187 HG13 -0.02 0.06 -0.05 -0.04 0.97 0.93 1imeB1 VAL 187 HG23 0.10 -0.02 -0.20 -0.04 0.95 0.79 1imeB1 HIS 188 H -0.05 0.35 0.05 -0.55 8.41 8.21 1imeB1 HIS 188 HA -0.04 0.06 0.35 -0.75 4.63 4.24 1imeB1 HIS 188 HB2 0.01 0.12 -0.13 -0.04 3.26 3.21 1imeB1 HIS 188 HB3 0.00 -0.08 -0.05 -0.04 3.20 3.03 1imeB1 HIS 188 HD2 -0.03 0.03 -0.04 -0.04 6.97 6.89 1imeB1 HIS 188 HE1 -0.01 -0.08 0.06 -0.04 7.75 7.68 1imeB1 GLY 189 H 0.11 0.21 -0.02 -0.55 8.43 8.18 1imeB1 GLY 189 HA2 0.24 0.08 0.29 -0.51 4.01 4.11 1imeB1 GLY 189 HA3 0.14 0.09 0.42 -0.51 4.01 4.15 1imeB1 ILE 190 H 0.20 0.27 0.17 -0.55 8.25 8.34 1imeB1 ILE 190 HA 0.10 0.28 0.77 -0.75 4.18 4.58 1imeB1 ILE 190 HB 0.05 0.00 0.06 -0.04 1.89 1.96 1imeB1 ILE 190 HG12 0.16 -0.03 -0.10 -0.04 1.49 1.49 1imeB1 ILE 190 HG13 0.24 -0.05 -0.56 -0.04 1.21 0.80 1imeB1 ILE 190 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 1imeB1 ILE 190 HD13 0.15 0.00 -0.08 -0.04 0.88 0.91 1imeB1 ARG 191 H 0.05 0.54 0.32 -0.55 8.46 8.82 1imeB1 ARG 191 HA 0.02 0.19 0.77 -0.75 4.34 4.57 1imeB1 ARG 191 HB2 0.01 -0.05 -0.02 -0.04 1.90 1.80 1imeB1 ARG 191 HB3 0.00 -0.05 0.01 -0.04 1.80 1.72 1imeB1 ARG 191 HG2 0.05 0.03 -0.22 -0.04 1.67 1.49 1imeB1 ARG 191 HG3 0.02 0.02 -0.11 -0.04 1.67 1.56 1imeB1 ARG 191 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1imeB1 ARG 191 HD3 0.04 0.14 -0.10 -0.04 3.22 3.26 1imeB1 SER 192 H -0.01 0.29 0.01 -0.55 8.46 8.21 1imeB1 SER 192 HA -0.02 0.12 0.84 -0.75 4.49 4.67 1imeB1 SER 192 HB2 -0.04 0.04 0.13 -0.04 3.95 4.04 1imeB1 SER 192 HB3 -0.04 -0.14 0.09 -0.04 3.93 3.80 1imeB1 VAL 193 H -0.09 0.10 0.08 -0.55 8.24 7.78 1imeB1 VAL 193 HA 0.04 0.31 0.92 -0.75 4.13 4.65 1imeB1 VAL 193 HB -0.86 0.07 0.05 -0.04 2.12 1.34 1imeB1 VAL 193 HG13 -0.32 0.03 -0.10 -0.04 0.97 0.53 1imeB1 VAL 193 HG23 -0.26 -0.03 -0.15 -0.04 0.95 0.46 1imeB1 GLY 194 H -0.03 0.03 -0.05 -0.55 8.43 7.84 1imeB1 GLY 194 HA2 -0.01 -0.00 0.23 -0.51 4.01 3.71 1imeB1 GLY 194 HA3 0.04 0.28 0.62 -0.51 4.01 4.44 1imeB1 THR 195 H -0.03 0.23 -0.08 -0.55 8.28 7.85 1imeB1 THR 195 HA 0.03 0.05 0.59 -0.75 4.39 4.32 1imeB1 THR 195 HB 0.07 0.12 -0.34 -0.04 4.32 4.13 1imeB1 THR 195 HG23 0.10 0.05 -0.32 -0.04 1.22 1.01 1imeB1 ALA 196 H -0.00 0.17 0.05 -0.55 8.40 8.07 1imeB1 ALA 196 HA -0.27 0.12 0.27 -0.75 4.34 3.71 1imeB1 ALA 196 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.34 1imeB1 ALA 197 H -0.05 0.08 -0.10 -0.55 8.40 7.78 1imeB1 ALA 197 HA -0.12 0.08 0.37 -0.75 4.34 3.92 1imeB1 ALA 197 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.38 1imeB1 VAL 198 H -0.09 0.07 -0.41 -0.55 8.24 7.25 1imeB1 VAL 198 HA -0.16 0.12 0.24 -0.75 4.13 3.58 1imeB1 VAL 198 HB -0.08 -0.02 -0.07 -0.04 2.12 1.92 1imeB1 VAL 198 HG13 -0.08 0.04 -0.20 -0.04 0.97 0.68 1imeB1 VAL 198 HG23 0.05 -0.00 -0.20 -0.04 0.95 0.75 1imeB1 ASN 199 H -0.22 0.39 -0.17 -0.55 8.53 7.99 1imeB1 ASN 199 HA -0.19 0.04 0.31 -0.75 4.76 4.16 1imeB1 ASN 199 HB2 -0.73 0.10 0.07 -0.04 2.88 2.29 1imeB1 ASN 199 HB3 -0.47 0.03 -0.12 -0.04 2.79 2.19 1imeB1 ASN 199 HD21 -0.01 -0.08 -0.14 -0.04 7.03 6.76 1imeB1 ASN 199 HD22 -0.03 -0.01 -0.24 -0.04 7.74 7.43 1imeB1 MET 200 H -0.38 0.44 -0.36 -0.55 8.47 7.62 1imeB1 MET 200 HA -0.17 0.05 0.28 -0.75 4.52 3.92 1imeB1 MET 200 HB2 -0.21 0.04 0.03 -0.04 2.15 1.97 1imeB1 MET 200 HB3 -0.14 -0.00 -0.16 -0.04 2.03 1.69 1imeB1 MET 200 HG2 -0.15 0.00 -0.14 -0.04 2.63 2.30 1imeB1 MET 200 HG3 -0.70 0.14 -0.07 -0.04 2.56 1.88 1imeB1 MET 200 HE3 -0.07 0.02 -0.19 -0.04 2.10 1.82 1imeB1 CYS 201 H -0.25 0.57 -0.16 -0.55 8.50 8.12 1imeB1 CYS 201 HA -0.25 0.03 0.41 -0.75 4.58 4.02 1imeB1 CYS 201 HB2 -0.45 0.07 0.10 -0.04 2.97 2.65 1imeB1 CYS 201 HB3 -1.14 0.01 -0.07 -0.04 2.97 1.73 1imeB1 LEU 202 H -0.15 0.46 -0.35 -0.55 8.37 7.78 1imeB1 LEU 202 HA -0.02 0.06 0.37 -0.75 4.35 4.01 1imeB1 LEU 202 HB2 -0.08 0.12 0.01 -0.04 1.64 1.65 1imeB1 LEU 202 HB3 -0.03 -0.02 -0.12 -0.04 1.64 1.42 1imeB1 LEU 202 HG -0.09 0.09 -0.10 -0.04 1.64 1.50 1imeB1 LEU 202 HD13 -0.13 -0.03 -0.17 -0.04 0.93 0.56 1imeB1 LEU 202 HD23 0.02 0.01 -0.09 -0.04 0.89 0.78 1imeB1 VAL 203 H -0.07 0.32 -0.30 -0.55 8.24 7.64 1imeB1 VAL 203 HA 0.00 0.15 0.37 -0.75 4.13 3.90 1imeB1 VAL 203 HB -0.03 0.14 0.00 -0.04 2.12 2.19 1imeB1 VAL 203 HG13 0.00 0.02 -0.43 -0.04 0.97 0.52 1imeB1 VAL 203 HG23 0.04 0.01 -0.31 -0.04 0.95 0.65 1imeB1 ALA 204 H -0.06 0.40 -0.29 -0.55 8.40 7.90 1imeB1 ALA 204 HA -0.01 0.04 0.14 -0.75 4.34 3.75 1imeB1 ALA 204 HB3 -0.02 0.01 -0.12 -0.04 1.41 1.23 1imeB1 THR 205 H 0.01 0.24 -0.42 -0.55 8.28 7.57 1imeB1 THR 205 HA 0.05 0.10 0.59 -0.75 4.39 4.37 1imeB1 THR 205 HB 0.07 -0.01 0.05 -0.04 4.32 4.39 1imeB1 THR 205 HG23 0.20 0.04 -0.07 -0.04 1.22 1.35 1imeB1 GLY 206 H 0.01 0.33 -0.39 -0.55 8.43 7.84 1imeB1 GLY 206 HA2 0.01 -0.11 0.37 -0.51 4.01 3.78 1imeB1 GLY 206 HA3 0.01 0.18 0.46 -0.51 4.01 4.15 1imeB1 GLY 207 H 0.02 0.15 -0.17 -0.55 8.43 7.88 1imeB1 GLY 207 HA2 0.02 0.06 0.42 -0.51 4.01 4.00 1imeB1 GLY 207 HA3 0.02 -0.06 0.24 -0.51 4.01 3.69 1imeB1 ALA 208 H 0.01 0.34 -0.22 -0.55 8.40 7.99 1imeB1 ALA 208 HA 0.03 0.19 0.76 -0.75 4.34 4.57 1imeB1 ALA 208 HB3 0.02 -0.03 -0.23 -0.04 1.41 1.14 1imeB1 ASP 209 H 0.04 0.70 0.35 -0.55 8.40 8.94 1imeB1 ASP 209 HA 0.02 0.22 0.89 -0.75 4.63 5.01 1imeB1 ASP 209 HB2 0.02 0.03 0.11 -0.04 2.71 2.83 1imeB1 ASP 209 HB3 0.00 -0.03 0.06 -0.04 2.70 2.69 1imeB1 ALA 210 H 0.05 0.28 0.27 -0.55 8.40 8.46 1imeB1 ALA 210 HA 0.06 0.21 0.70 -0.75 4.34 4.55 1imeB1 ALA 210 HB3 0.04 0.01 -0.07 -0.04 1.41 1.35 1imeB1 TYR 211 H 0.13 0.72 0.34 -0.55 8.29 8.93 1imeB1 TYR 211 HA 0.03 0.39 0.85 -0.75 4.56 5.07 1imeB1 TYR 211 HB2 -0.03 0.03 -0.12 -0.04 3.06 2.89 1imeB1 TYR 211 HB3 -0.03 0.02 0.01 -0.04 2.98 2.94 1imeB1 TYR 211 HD2 -0.07 0.01 -0.28 -0.04 7.15 6.77 1imeB1 TYR 211 HE2 -0.08 -0.09 -0.25 -0.04 6.85 6.39 1imeB1 TYR 212 H -0.48 0.51 0.32 -0.55 8.29 8.09 1imeB1 TYR 212 HA -0.41 0.22 0.83 -0.75 4.56 4.45 1imeB1 TYR 212 HB2 -0.16 0.05 0.13 -0.04 3.06 3.03 1imeB1 TYR 212 HB3 -0.14 -0.02 -0.12 -0.04 2.98 2.65 1imeB1 TYR 212 HD2 -0.10 -0.03 -0.14 -0.04 7.15 6.83 1imeB1 TYR 212 HE2 -0.05 0.02 -0.12 -0.04 6.85 6.66 1imeB1 GLU 213 H -0.23 0.59 0.30 -0.55 8.60 8.71 1imeB1 GLU 213 HA -0.36 0.14 0.29 -0.75 4.29 3.59 1imeB1 GLU 213 HB2 -0.42 0.13 0.04 -0.04 2.09 1.80 1imeB1 GLU 213 HB3 -0.16 -0.11 -0.08 -0.04 1.99 1.60 1imeB1 GLU 213 HG2 -0.08 -0.11 -0.35 -0.04 2.34 1.75 1imeB1 GLU 213 HG3 -0.15 0.14 0.06 -0.04 2.34 2.35 1imeB1 MET 214 H -0.09 0.29 0.14 -0.55 8.47 8.26 1imeB1 MET 214 HA -0.06 0.26 1.14 -0.75 4.52 5.11 1imeB1 MET 214 HB2 -0.03 0.01 0.19 -0.04 2.15 2.28 1imeB1 MET 214 HB3 -0.04 0.11 0.05 -0.04 2.03 2.11 1imeB1 MET 214 HG2 -0.02 -0.01 0.09 -0.04 2.63 2.64 1imeB1 MET 214 HG3 0.00 -0.11 -0.28 -0.04 2.56 2.13 1imeB1 MET 214 HE3 0.04 0.04 -0.03 -0.04 2.10 2.10 1imeB1 GLY 215 H -0.11 0.67 0.29 -0.55 8.43 8.74 1imeB1 GLY 215 HA2 -0.13 0.08 0.39 -0.51 4.01 3.84 1imeB1 GLY 215 HA3 -0.08 0.09 0.86 -0.51 4.01 4.38 1imeB1 ILE 216 H -0.11 0.07 -0.10 -0.55 8.25 7.56 1imeB1 ILE 216 HA -0.10 0.05 0.53 -0.75 4.18 3.90 1imeB1 ILE 216 HB -0.06 -0.04 -0.00 -0.04 1.89 1.75 1imeB1 ILE 216 HG12 0.03 0.04 -0.23 -0.04 1.49 1.29 1imeB1 ILE 216 HG13 -0.07 0.03 -0.23 -0.04 1.21 0.90 1imeB1 ILE 216 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 1imeB1 ILE 216 HD13 -0.03 -0.01 -0.48 -0.04 0.88 0.32 1imeB1 HIS 217 H -0.22 0.04 0.17 -0.55 8.41 7.86 1imeB1 HIS 217 HA -0.42 0.34 0.81 -0.75 4.63 4.61 1imeB1 HIS 217 HB2 -1.44 -0.14 0.05 -0.04 3.26 1.70 1imeB1 HIS 217 HB3 -1.98 -0.04 0.10 -0.04 3.20 1.24 1imeB1 HIS 217 HD2 -0.02 -0.15 -0.07 -0.04 6.97 6.69 1imeB1 HIS 217 HE1 0.04 0.08 -0.01 -0.04 7.75 7.81 1imeB1 CYS 218 H -0.44 0.28 0.15 -0.55 8.50 7.94 1imeB1 CYS 218 HA -0.11 0.12 0.31 -0.75 4.58 4.15 1imeB1 CYS 218 HB2 -0.03 -0.01 -0.02 -0.04 2.97 2.86 1imeB1 CYS 218 HB3 -0.12 0.19 0.09 -0.04 2.97 3.08 1imeB1 TRP 219 H -0.73 0.12 -0.29 -0.55 7.97 6.53 1imeB1 TRP 219 HA 0.07 0.11 0.28 -0.75 4.62 4.32 1imeB1 TRP 219 HB2 0.06 0.07 -0.26 -0.04 3.23 3.06 1imeB1 TRP 219 HB3 0.06 0.05 -0.12 -0.04 3.23 3.18 1imeB1 TRP 219 HD1 0.05 -0.02 -0.18 -0.04 7.22 7.02 1imeB1 TRP 219 HE1 -0.01 0.04 0.01 -0.04 10.20 10.20 1imeB1 TRP 219 HE3 0.04 -0.00 -0.16 -0.04 7.59 7.43 1imeB1 TRP 219 HZ2 -0.56 0.07 0.01 -0.04 7.44 6.91 1imeB1 TRP 219 HZ3 0.00 0.11 -0.04 -0.04 7.13 7.17 1imeB1 TRP 219 HH2 -0.18 0.16 0.00 -0.04 7.19 7.13 1imeB1 ASP 220 H -0.26 0.32 -0.26 -0.55 8.40 7.66 1imeB1 ASP 220 HA 0.16 0.09 0.71 -0.75 4.63 4.83 1imeB1 ASP 220 HB2 -0.03 0.13 0.07 -0.04 2.71 2.83 1imeB1 ASP 220 HB3 0.04 -0.13 0.03 -0.04 2.70 2.60 1imeB1 VAL 221 H 0.01 0.30 -0.22 -0.55 8.24 7.77 1imeB1 VAL 221 HA 0.01 0.14 0.80 -0.75 4.13 4.32 1imeB1 VAL 221 HB 0.03 0.01 -0.08 -0.04 2.12 2.04 1imeB1 VAL 221 HG13 0.06 -0.01 -0.28 -0.04 0.97 0.71 1imeB1 VAL 221 HG23 0.15 0.05 -0.19 -0.04 0.95 0.92 1imeB1 ALA 222 H 0.07 0.48 -0.01 -0.55 8.40 8.39 1imeB1 ALA 222 HA 0.06 0.04 0.27 -0.75 4.34 3.95 1imeB1 ALA 222 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 1imeB1 GLY 223 H 0.08 0.11 -0.34 -0.55 8.43 7.72 1imeB1 GLY 223 HA2 0.07 0.14 0.42 -0.51 4.01 4.13 1imeB1 GLY 223 HA3 0.09 0.07 0.08 -0.51 4.01 3.74 1imeB1 ALA 224 H 0.01 0.09 -0.33 -0.55 8.40 7.62 1imeB1 ALA 224 HA -0.01 0.17 0.31 -0.75 4.34 4.05 1imeB1 ALA 224 HB3 -0.08 0.00 -0.03 -0.04 1.41 1.26 1imeB1 GLY 225 H -0.04 0.51 -0.22 -0.55 8.43 8.14 1imeB1 GLY 225 HA2 -0.12 0.01 0.19 -0.51 4.01 3.58 1imeB1 GLY 225 HA3 -0.13 0.08 0.20 -0.51 4.01 3.64 1imeB1 ILE 226 H -0.01 0.28 -0.38 -0.55 8.25 7.59 1imeB1 ILE 226 HA -0.01 0.04 0.31 -0.75 4.18 3.76 1imeB1 ILE 226 HB 0.00 -0.01 -0.13 -0.04 1.89 1.71 1imeB1 ILE 226 HG12 0.06 0.00 -0.46 -0.04 1.49 1.05 1imeB1 ILE 226 HG13 0.05 -0.01 -0.33 -0.04 1.21 0.88 1imeB1 ILE 226 HG23 0.06 0.03 -0.38 -0.04 0.93 0.60 1imeB1 ILE 226 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 1imeB1 ILE 227 H 0.01 0.26 -0.54 -0.55 8.25 7.43 1imeB1 ILE 227 HA 0.04 0.09 0.36 -0.75 4.18 3.92 1imeB1 ILE 227 HB -0.01 0.07 -0.01 -0.04 1.89 1.90 1imeB1 ILE 227 HG12 0.11 0.02 -0.37 -0.04 1.49 1.21 1imeB1 ILE 227 HG13 0.06 0.11 -0.12 -0.04 1.21 1.22 1imeB1 ILE 227 HG23 0.06 0.00 -0.19 -0.04 0.93 0.77 1imeB1 ILE 227 HD13 0.12 -0.04 -0.37 -0.04 0.88 0.55 1imeB1 VAL 228 H -0.04 0.40 -0.23 -0.55 8.24 7.83 1imeB1 VAL 228 HA -0.03 0.08 0.30 -0.75 4.13 3.73 1imeB1 VAL 228 HB -0.07 0.12 0.04 -0.04 2.12 2.17 1imeB1 VAL 228 HG13 -0.04 -0.01 -0.31 -0.04 0.97 0.57 1imeB1 VAL 228 HG23 -0.06 -0.02 -0.16 -0.04 0.95 0.67 1imeB1 THR 229 H -0.04 0.48 -0.09 -0.55 8.28 8.07 1imeB1 THR 229 HA -0.03 0.34 0.14 -0.75 4.39 4.09 1imeB1 THR 229 HB -0.02 0.02 0.04 -0.04 4.32 4.32 1imeB1 THR 229 HG23 -0.06 0.02 -0.06 -0.04 1.22 1.07 1imeB1 GLU 230 H -0.00 0.42 -0.46 -0.55 8.60 8.02 1imeB1 GLU 230 HA 0.00 0.03 0.38 -0.75 4.29 3.95 1imeB1 GLU 230 HB2 0.02 0.22 -0.00 -0.04 2.09 2.29 1imeB1 GLU 230 HB3 0.01 -0.13 -0.21 -0.04 1.99 1.63 1imeB1 GLU 230 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.22 1imeB1 GLU 230 HG3 0.06 0.00 -0.22 -0.04 2.34 2.15 1imeB1 ALA 231 H -0.02 0.38 -0.44 -0.55 8.40 7.77 1imeB1 ALA 231 HA -0.06 0.20 0.89 -0.75 4.34 4.61 1imeB1 ALA 231 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.34 1imeB1 GLY 232 H -0.02 0.33 -0.39 -0.55 8.43 7.80 1imeB1 GLY 232 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1imeB1 GLY 232 HA3 -0.02 0.10 0.77 -0.51 4.01 4.35 1imeB1 GLY 233 H -0.02 0.43 -0.04 -0.55 8.43 8.26 1imeB1 GLY 233 HA2 -0.02 0.43 0.67 -0.51 4.01 4.59 1imeB1 GLY 233 HA3 -0.02 -0.08 0.17 -0.51 4.01 3.57 1imeB1 VAL 234 H -0.03 0.55 0.18 -0.55 8.24 8.39 1imeB1 VAL 234 HA -0.03 0.08 0.66 -0.75 4.13 4.08 1imeB1 VAL 234 HB -0.02 0.07 -0.31 -0.04 2.12 1.82 1imeB1 VAL 234 HG13 -0.02 -0.05 -0.37 -0.04 0.97 0.50 1imeB1 VAL 234 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.78 1imeB1 LEU 235 H -0.05 0.22 0.20 -0.55 8.37 8.19 1imeB1 LEU 235 HA -0.13 0.32 1.16 -0.75 4.35 4.95 1imeB1 LEU 235 HB2 -0.19 -0.02 0.04 -0.04 1.64 1.43 1imeB1 LEU 235 HB3 -0.59 -0.05 -0.03 -0.04 1.64 0.93 1imeB1 LEU 235 HG -0.19 0.03 -0.18 -0.04 1.64 1.26 1imeB1 LEU 235 HD13 -0.52 -0.03 -0.11 -0.04 0.93 0.24 1imeB1 LEU 235 HD23 -0.33 0.01 -0.02 -0.04 0.89 0.51 1imeB1 MET 236 H -0.01 0.42 0.32 -0.55 8.47 8.65 1imeB1 MET 236 HA 0.08 0.10 0.80 -0.75 4.52 4.75 1imeB1 MET 236 HB2 0.01 -0.03 -0.58 -0.04 2.15 1.51 1imeB1 MET 236 HB3 0.01 -0.04 -0.16 -0.04 2.03 1.79 1imeB1 MET 236 HG2 0.01 0.12 -0.17 -0.04 2.63 2.55 1imeB1 MET 236 HG3 0.02 0.19 -0.09 -0.04 2.56 2.64 1imeB1 MET 236 HE3 -0.01 0.03 -0.27 -0.04 2.10 1.81 1imeB1 ASP 237 H 0.06 0.64 -0.13 -0.55 8.40 8.43 1imeB1 ASP 237 HA 0.10 0.08 0.49 -0.75 4.63 4.54 1imeB1 ASP 237 HB2 0.02 0.30 -0.25 -0.04 2.71 2.75 1imeB1 ASP 237 HB3 0.01 -0.12 -0.16 -0.04 2.70 2.38 1imeB1 VAL 238 H 0.01 0.12 -0.03 -0.55 8.24 7.80 1imeB1 VAL 238 HA -0.01 0.14 0.22 -0.75 4.13 3.73 1imeB1 VAL 238 HB -0.01 0.14 -0.03 -0.04 2.12 2.17 1imeB1 VAL 238 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.79 1imeB1 VAL 238 HG23 -0.01 0.00 -0.19 -0.04 0.95 0.71 1imeB1 THR 239 H -0.01 -0.04 -0.37 -0.55 8.28 7.31 1imeB1 THR 239 HA -0.02 0.22 0.59 -0.75 4.39 4.43 1imeB1 THR 239 HB -0.01 0.08 0.07 -0.04 4.32 4.41 1imeB1 THR 239 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.15 1imeB1 GLY 240 H -0.00 0.46 -0.47 -0.55 8.43 7.88 1imeB1 GLY 240 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.70 1imeB1 GLY 240 HA3 -0.01 0.18 0.66 -0.51 4.01 4.33 1imeB1 GLY 241 H -0.00 -0.13 -0.42 -0.55 8.43 7.34 1imeB1 GLY 241 HA2 -0.00 0.16 0.35 -0.51 4.01 4.01 1imeB1 GLY 241 HA3 -0.00 0.02 0.22 -0.51 4.01 3.74 1imeB1 PRO 242 HA 0.05 0.09 0.61 -0.51 4.44 4.69 1imeB1 PRO 242 HB2 0.02 0.10 0.02 -0.04 2.28 2.38 1imeB1 PRO 242 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 1imeB1 PRO 242 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 1imeB1 PRO 242 HG3 -0.00 0.07 0.07 -0.04 2.03 2.12 1imeB1 PRO 242 HD2 -0.01 0.06 0.18 -0.04 3.68 3.88 1imeB1 PRO 242 HD3 -0.00 0.18 0.16 -0.04 3.65 3.95 1imeB1 PHE 243 H 0.17 0.21 0.13 -0.55 8.34 8.29 1imeB1 PHE 243 HA -0.03 -0.01 0.21 -0.75 4.62 4.04 1imeB1 PHE 243 HB2 -0.02 0.03 -0.32 -0.04 3.15 2.80 1imeB1 PHE 243 HB3 -0.02 0.04 -0.02 -0.04 3.06 3.02 1imeB1 PHE 243 HD2 -0.03 0.06 -0.15 -0.04 7.28 7.13 1imeB1 PHE 243 HE2 -0.03 0.03 -0.13 -0.04 7.38 7.21 1imeB1 PHE 243 HZ -0.04 -0.05 -0.19 -0.04 7.32 7.01 1imeB1 ASP 244 H -0.47 0.20 0.08 -0.55 8.40 7.66 1imeB1 ASP 244 HA -0.37 0.19 0.76 -0.75 4.63 4.45 1imeB1 ASP 244 HB2 -0.17 0.19 -0.08 -0.04 2.71 2.61 1imeB1 ASP 244 HB3 -0.23 -0.05 0.20 -0.04 2.70 2.57 1imeB1 LEU 245 H -0.56 0.31 0.02 -0.55 8.37 7.59 1imeB1 LEU 245 HA -0.51 0.04 0.26 -0.75 4.35 3.38 1imeB1 LEU 245 HB2 -0.15 0.08 0.08 -0.04 1.64 1.60 1imeB1 LEU 245 HB3 -0.17 0.05 0.04 -0.04 1.64 1.51 1imeB1 LEU 245 HG -0.06 -0.05 -0.13 -0.04 1.64 1.35 1imeB1 LEU 245 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.98 1imeB1 LEU 245 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.74 1imeB1 MET 246 H -0.23 0.12 -0.44 -0.55 8.47 7.37 1imeB1 MET 246 HA -0.13 0.09 0.68 -0.75 4.52 4.40 1imeB1 MET 246 HB2 -0.10 0.08 -0.04 -0.04 2.15 2.04 1imeB1 MET 246 HB3 -0.07 -0.08 0.12 -0.04 2.03 1.95 1imeB1 MET 246 HG2 -0.10 -0.02 -0.07 -0.04 2.63 2.40 1imeB1 MET 246 HG3 -0.06 0.09 -0.03 -0.04 2.56 2.52 1imeB1 MET 246 HE3 0.01 -0.01 -0.21 -0.04 2.10 1.85 1imeB1 SER 247 H -0.22 0.61 -0.05 -0.55 8.46 8.25 1imeB1 SER 247 HA -0.10 0.14 0.56 -0.75 4.49 4.34 1imeB1 SER 247 HB2 -0.09 0.05 0.12 -0.04 3.95 3.99 1imeB1 SER 247 HB3 -0.13 -0.02 0.11 -0.04 3.93 3.84 1imeB1 ARG 248 H -0.15 0.07 -0.33 -0.55 8.46 7.50 1imeB1 ARG 248 HA -0.18 0.03 0.09 -0.75 4.34 3.52 1imeB1 ARG 248 HB2 -0.11 0.28 0.01 -0.04 1.90 2.03 1imeB1 ARG 248 HB3 -0.18 -0.14 0.16 -0.04 1.80 1.60 1imeB1 ARG 248 HG2 -0.25 -0.09 -0.03 -0.04 1.67 1.25 1imeB1 ARG 248 HG3 -0.13 -0.05 -0.33 -0.04 1.67 1.12 1imeB1 ARG 248 HD2 -0.13 -0.11 -0.05 -0.04 3.22 2.89 1imeB1 ARG 248 HD3 -0.11 0.43 0.04 -0.04 3.22 3.53 1imeB1 ARG 249 H -0.07 0.18 -0.15 -0.55 8.46 7.87 1imeB1 ARG 249 HA -0.03 0.30 1.06 -0.75 4.34 4.91 1imeB1 ARG 249 HB2 -0.02 -0.08 -0.03 -0.04 1.90 1.73 1imeB1 ARG 249 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.77 1imeB1 ARG 249 HG2 -0.04 0.04 -0.08 -0.04 1.67 1.56 1imeB1 ARG 249 HG3 -0.05 0.11 -0.47 -0.04 1.67 1.22 1imeB1 ARG 249 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.10 1imeB1 ARG 249 HD3 -0.03 0.14 -0.04 -0.04 3.22 3.24 1imeB1 VAL 250 H 0.01 0.50 0.25 -0.55 8.24 8.46 1imeB1 VAL 250 HA 0.21 0.17 0.54 -0.75 4.13 4.29 1imeB1 VAL 250 HB 0.33 0.03 -0.23 -0.04 2.12 2.20 1imeB1 VAL 250 HG13 0.09 -0.02 -0.20 -0.04 0.97 0.80 1imeB1 VAL 250 HG23 -0.12 -0.01 -0.19 -0.04 0.95 0.59 1imeB1 ILE 251 H 0.04 0.66 0.26 -0.55 8.25 8.66 1imeB1 ILE 251 HA -0.01 0.23 0.67 -0.75 4.18 4.32 1imeB1 ILE 251 HB 0.00 -0.03 -0.01 -0.04 1.89 1.81 1imeB1 ILE 251 HG12 0.01 0.02 -0.00 -0.04 1.49 1.48 1imeB1 ILE 251 HG13 0.01 -0.13 -0.39 -0.04 1.21 0.66 1imeB1 ILE 251 HG23 -0.00 0.01 -0.19 -0.04 0.93 0.71 1imeB1 ILE 251 HD13 -0.04 0.05 -0.15 -0.04 0.88 0.70 1imeB1 ALA 252 H 0.05 0.75 0.20 -0.55 8.40 8.86 1imeB1 ALA 252 HA -0.05 0.29 1.05 -0.75 4.34 4.88 1imeB1 ALA 252 HB3 0.05 -0.04 0.02 -0.04 1.41 1.40 1imeB1 ALA 253 H -0.02 0.61 0.25 -0.55 8.40 8.70 1imeB1 ALA 253 HA 0.02 0.19 1.06 -0.75 4.34 4.86 1imeB1 ALA 253 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.31 1imeB1 ASN 254 H 0.00 0.58 0.34 -0.55 8.53 8.91 1imeB1 ASN 254 HA -0.01 0.07 0.53 -0.75 4.76 4.61 1imeB1 ASN 254 HB2 -0.00 0.22 0.08 -0.04 2.88 3.14 1imeB1 ASN 254 HB3 0.00 -0.00 0.24 -0.04 2.79 2.99 1imeB1 ASN 254 HD21 -0.01 0.38 0.02 -0.04 7.03 7.38 1imeB1 ASN 254 HD22 -0.00 -0.11 -0.23 -0.04 7.74 7.36 1imeB1 ASN 255 H -0.01 0.08 -0.06 -0.55 8.53 8.00 1imeB1 ASN 255 HA -0.01 0.28 0.74 -0.75 4.76 5.02 1imeB1 ASN 255 HB2 -0.01 -0.09 0.04 -0.04 2.88 2.77 1imeB1 ASN 255 HB3 -0.01 0.28 -0.29 -0.04 2.79 2.73 1imeB1 ASN 255 HD21 -0.01 0.21 -0.17 -0.04 7.03 7.01 1imeB1 ASN 255 HD22 -0.01 0.16 -0.27 -0.04 7.74 7.58 1imeB1 ARG 256 H -0.01 0.26 0.11 -0.55 8.46 8.27 1imeB1 ARG 256 HA -0.01 0.03 0.07 -0.75 4.34 3.68 1imeB1 ARG 256 HB2 -0.01 0.04 0.11 -0.04 1.90 1.99 1imeB1 ARG 256 HB3 -0.01 0.04 0.04 -0.04 1.80 1.83 1imeB1 ARG 256 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.58 1imeB1 ARG 256 HG3 -0.01 0.01 0.01 -0.04 1.67 1.64 1imeB1 ARG 256 HD2 -0.01 0.02 0.01 -0.04 3.22 3.21 1imeB1 ARG 256 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 1imeB1 ILE 257 H -0.01 0.08 -0.31 -0.55 8.25 7.46 1imeB1 ILE 257 HA -0.02 0.10 0.30 -0.75 4.18 3.80 1imeB1 ILE 257 HB -0.02 -0.02 0.10 -0.04 1.89 1.91 1imeB1 ILE 257 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.39 1imeB1 ILE 257 HG13 -0.01 0.06 0.03 -0.04 1.21 1.25 1imeB1 ILE 257 HG23 -0.02 0.02 -0.01 -0.04 0.93 0.88 1imeB1 ILE 257 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 1imeB1 LEU 258 H -0.02 0.15 -0.10 -0.55 8.37 7.86 1imeB1 LEU 258 HA -0.03 0.08 0.23 -0.75 4.35 3.87 1imeB1 LEU 258 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.64 1imeB1 LEU 258 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.51 1imeB1 LEU 258 HG -0.02 0.08 0.01 -0.04 1.64 1.67 1imeB1 LEU 258 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 1imeB1 LEU 258 HD23 -0.03 -0.00 -0.38 -0.04 0.89 0.44 1imeB1 ALA 259 H -0.02 0.33 -0.28 -0.55 8.40 7.89 1imeB1 ALA 259 HA -0.03 -0.02 0.12 -0.75 4.34 3.65 1imeB1 ALA 259 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.27 1imeB1 GLU 260 H -0.02 0.54 -0.06 -0.55 8.60 8.51 1imeB1 GLU 260 HA -0.02 0.01 0.43 -0.75 4.29 3.95 1imeB1 GLU 260 HB2 -0.02 0.16 0.16 -0.04 2.09 2.35 1imeB1 GLU 260 HB3 -0.02 -0.02 -0.00 -0.04 1.99 1.91 1imeB1 GLU 260 HG2 -0.01 0.00 0.05 -0.04 2.34 2.34 1imeB1 GLU 260 HG3 -0.01 0.00 0.09 -0.04 2.34 2.37 1imeB1 ARG 261 H -0.03 0.40 -0.27 -0.55 8.46 8.00 1imeB1 ARG 261 HA -0.04 0.03 0.36 -0.75 4.34 3.94 1imeB1 ARG 261 HB2 -0.03 0.02 0.10 -0.04 1.90 1.95 1imeB1 ARG 261 HB3 -0.04 0.07 0.14 -0.04 1.80 1.92 1imeB1 ARG 261 HG2 -0.04 -0.09 -0.02 -0.04 1.67 1.48 1imeB1 ARG 261 HG3 -0.05 0.02 -0.18 -0.04 1.67 1.42 1imeB1 ARG 261 HD2 -0.04 0.01 0.06 -0.04 3.22 3.21 1imeB1 ARG 261 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.12 1imeB1 ILE 262 H -0.06 0.62 -0.05 -0.55 8.25 8.20 1imeB1 ILE 262 HA -0.14 0.02 0.39 -0.75 4.18 3.69 1imeB1 ILE 262 HB -0.10 0.11 0.09 -0.04 1.89 1.95 1imeB1 ILE 262 HG12 -0.14 -0.01 -0.06 -0.04 1.49 1.24 1imeB1 ILE 262 HG13 -0.08 0.12 -0.02 -0.04 1.21 1.19 1imeB1 ILE 262 HG23 -0.34 -0.02 -0.16 -0.04 0.93 0.36 1imeB1 ILE 262 HD13 -0.04 -0.04 -0.19 -0.04 0.88 0.56 1imeB1 ALA 263 H -0.06 0.55 -0.09 -0.55 8.40 8.25 1imeB1 ALA 263 HA -0.07 -0.05 0.27 -0.75 4.34 3.74 1imeB1 ALA 263 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.31 1imeB1 LYS 264 H -0.05 0.39 -0.39 -0.55 8.42 7.82 1imeB1 LYS 264 HA -0.03 0.01 0.50 -0.75 4.32 4.05 1imeB1 LYS 264 HB2 -0.03 -0.08 0.07 -0.04 1.87 1.79 1imeB1 LYS 264 HB3 -0.04 0.14 0.20 -0.04 1.79 2.05 1imeB1 LYS 264 HG2 -0.03 0.04 -0.25 -0.04 1.46 1.18 1imeB1 LYS 264 HG3 -0.03 -0.06 -0.03 -0.04 1.46 1.30 1imeB1 LYS 264 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 1imeB1 LYS 264 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 1imeB1 LYS 264 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 1imeB1 LYS 264 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1imeB1 GLU 265 H -0.07 0.40 -0.15 -0.55 8.60 8.24 1imeB1 GLU 265 HA -0.04 0.06 0.52 -0.75 4.29 4.07 1imeB1 GLU 265 HB2 -0.10 0.06 0.05 -0.04 2.09 2.05 1imeB1 GLU 265 HB3 -0.06 -0.11 -0.04 -0.04 1.99 1.73 1imeB1 GLU 265 HG2 -0.06 0.22 0.04 -0.04 2.34 2.50 1imeB1 GLU 265 HG3 -0.06 -0.08 -0.08 -0.04 2.34 2.09 1imeB1 ILE 266 H -0.09 0.34 -0.17 -0.55 8.25 7.78 1imeB1 ILE 266 HA -0.05 0.13 0.93 -0.75 4.18 4.44 1imeB1 ILE 266 HB -0.05 -0.04 -0.03 -0.04 1.89 1.72 1imeB1 ILE 266 HG12 -0.13 0.26 -0.02 -0.04 1.49 1.56 1imeB1 ILE 266 HG13 -0.06 -0.02 -0.23 -0.04 1.21 0.86 1imeB1 ILE 266 HG23 -0.25 -0.00 -0.10 -0.04 0.93 0.54 1imeB1 ILE 266 HD13 -0.20 -0.06 -0.16 -0.04 0.88 0.42 1imeB1 GLN 267 H -0.02 0.10 0.14 -0.55 8.47 8.14 1imeB1 GLN 267 HA -0.02 0.16 0.81 -0.75 4.36 4.56 1imeB1 GLN 267 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 1imeB1 GLN 267 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 1imeB1 GLN 267 HG2 -0.02 0.02 -0.01 -0.04 2.40 2.36 1imeB1 GLN 267 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.29 1imeB1 GLN 267 HE21 -0.02 0.07 -0.21 -0.04 6.97 6.76 1imeB1 GLN 267 HE22 -0.02 0.12 -0.37 -0.04 7.69 7.38 1imeB1 VAL 268 H -0.01 0.16 0.09 -0.55 8.24 7.93 1imeB1 VAL 268 HA -0.01 -0.02 0.43 -0.75 4.13 3.77 1imeB1 VAL 268 HB -0.01 -0.00 0.06 -0.04 2.12 2.12 1imeB1 VAL 268 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.66 1imeB1 VAL 268 HG23 -0.02 0.00 -0.06 -0.04 0.95 0.84 1imeB1 ILE 269 H -0.01 0.08 0.15 -0.55 8.25 7.91 1imeB1 ILE 269 HA -0.01 0.18 0.76 -0.75 4.18 4.36 1imeB1 ILE 269 HB -0.01 -0.09 0.12 -0.04 1.89 1.87 1imeB1 ILE 269 HG12 -0.01 0.02 -0.01 -0.04 1.49 1.45 1imeB1 ILE 269 HG13 -0.00 0.12 -0.20 -0.04 1.21 1.09 1imeB1 ILE 269 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.81 1imeB1 ILE 269 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.74 1imeB1 PRO 270 HA -0.02 0.04 0.53 -0.51 4.44 4.48 1imeB1 PRO 270 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1imeB1 PRO 270 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 1imeB1 PRO 270 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.08 1imeB1 PRO 270 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 1imeB1 PRO 270 HD2 -0.01 0.06 0.25 -0.04 3.68 3.94 1imeB1 PRO 270 HD3 -0.01 0.23 0.17 -0.04 3.65 4.00 1imeB1 LEU 271 H -0.02 0.26 0.21 -0.55 8.37 8.27 1imeB1 LEU 271 HA -0.02 0.10 0.60 -0.75 4.35 4.28 1imeB1 LEU 271 HB2 -0.05 0.02 -0.07 -0.04 1.64 1.50 1imeB1 LEU 271 HB3 -0.05 0.00 0.09 -0.04 1.64 1.65 1imeB1 LEU 271 HG -0.04 0.09 -0.61 -0.04 1.64 1.04 1imeB1 LEU 271 HD13 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1imeB1 LEU 271 HD23 -0.03 0.02 0.04 -0.04 0.89 0.87 1imeB1 GLN 272 H -0.01 0.10 0.14 -0.55 8.47 8.16 1imeB1 GLN 272 HA -0.01 0.07 0.68 -0.75 4.36 4.35 1imeB1 GLN 272 HB2 0.01 -0.05 0.11 -0.04 2.15 2.19 1imeB1 GLN 272 HB3 0.03 -0.05 0.14 -0.04 2.02 2.09 1imeB1 GLN 272 HG2 0.02 0.24 -0.06 -0.04 2.40 2.56 1imeB1 GLN 272 HG3 0.01 -0.05 0.07 -0.04 2.39 2.39 1imeB1 GLN 272 HE21 0.06 -0.13 0.00 -0.04 6.97 6.86 1imeB1 GLN 272 HE22 0.05 0.37 0.01 -0.04 7.69 8.08 1imeB1 ARG 273 H -0.02 0.08 0.16 -0.55 8.46 8.13 1imeB1 ARG 273 HA -0.05 0.13 0.48 -0.75 4.34 4.14 1imeB1 ARG 273 HB2 -0.02 -0.00 0.04 -0.04 1.90 1.87 1imeB1 ARG 273 HB3 -0.05 -0.05 0.15 -0.04 1.80 1.81 1imeB1 ARG 273 HG2 -0.06 0.00 0.09 -0.04 1.67 1.66 1imeB1 ARG 273 HG3 -0.04 0.05 0.05 -0.04 1.67 1.69 1imeB1 ARG 273 HD2 -0.04 0.00 0.01 -0.04 3.22 3.15 1imeB1 ARG 273 HD3 -0.03 0.03 0.01 -0.04 3.22 3.18 1imeB1 ASP 274 H -0.06 0.45 0.30 -0.55 8.40 8.55 1imeB1 ASP 274 HA 0.06 0.17 0.57 -0.75 4.63 4.67 1imeB1 ASP 274 HB2 -0.06 -0.06 0.19 -0.04 2.71 2.74 1imeB1 ASP 274 HB3 0.02 0.02 0.14 -0.04 2.70 2.85 1imeB1 ASP 275 H -0.02 -0.00 -0.21 -0.55 8.40 7.63 1imeB1 ASP 275 HA 0.02 0.33 0.92 -0.75 4.63 5.15 1imeB1 ASP 275 HB2 -0.01 -0.00 0.24 -0.04 2.71 2.90 1imeB1 ASP 275 HB3 -0.01 -0.05 0.10 -0.04 2.70 2.70 1imeB1 GLU 276 H 0.02 0.36 -0.56 -0.55 8.60 7.86 1imeB1 GLU 276 HA 0.01 0.05 0.41 -0.75 4.29 4.01 1imeB1 GLU 276 HB2 0.00 -0.06 0.06 -0.04 2.09 2.06 1imeB1 GLU 276 HB3 0.00 0.07 0.08 -0.04 1.99 2.11 1imeB1 GLU 276 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.34 1imeB1 GLU 276 HG3 -0.01 -0.15 -0.23 -0.04 2.34 1.91