============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 20 0.840 32.249 -36.074 -50.554 -99.200 -91.000 TYR 51 0.840 43.675 -33.582 -86.022 -99.200 -91.000 HIS 91 0.900 49.274 -31.744-154.225 -99.200 -91.000 PHE 110 1.000 47.656 -28.003-124.524 -99.200 -91.000 PHE 115 1.000 39.461 -25.505-120.328 -99.200 -91.000 TYR 138 0.840 37.748 -34.672 -82.951 -99.200 -91.000 PHE 146 1.000 37.162 -35.412 -73.688 -99.200 -91.000 TYR 164 0.840 24.864 -33.678 -73.439 -99.200 -91.000 TYR 173 0.840 20.190 -44.499 -66.080 -99.200 -91.000 TYR 201 0.840 49.332 -40.387 -76.553 -99.200 -91.000 TYR 227 0.840 28.441 -21.949 -43.586 -99.200 -91.000 PHE 239 1.000 30.750 1.421 -26.330 -99.200 -91.000 TYR 262 0.840 35.466 -34.484 -39.617 -99.200 -91.000 TYR 271 0.840 27.664 -31.540 -53.026 -99.200 -91.000 PHE 278 1.000 32.501 -31.070 -31.702 -99.200 -91.000 TYR 285 0.840 17.188 -25.322 -28.571 -99.200 -91.000 TYR 297 0.840 24.554 -9.621 -25.852 -99.200 -91.000 TYR 308 0.840 33.159 -2.089 -42.379 -99.200 -91.000 TYR 337 0.840 16.845 -0.282 -28.573 -99.200 -91.000 HIS 347 0.900 16.705 -4.537 -53.449 -99.200 -91.000 PHE 365 1.000 31.300 -2.154 -64.436 -99.200 -91.000 TYR 369 0.840 35.483 -11.466 -77.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mawA1 GLY 34 HA2 -0.01 -0.03 0.13 -0.51 4.01 3.59 3mawA1 GLY 34 HA3 -0.02 -0.07 0.20 -0.51 4.01 3.61 3mawA1 ARG 35 H -0.01 0.10 0.16 -0.55 8.46 8.15 3mawA1 ARG 35 HA -0.00 0.25 0.98 -0.75 4.34 4.82 3mawA1 PRO 36 HA -0.00 0.14 0.48 -0.51 4.44 4.55 3mawA1 PRO 36 HB2 -0.00 0.09 0.08 -0.04 2.28 2.41 3mawA1 PRO 36 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 3mawA1 PRO 36 HG2 -0.01 0.12 0.03 -0.04 2.03 2.12 3mawA1 PRO 36 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 3mawA1 PRO 36 HD2 -0.01 -0.12 0.27 -0.04 3.68 3.78 3mawA1 PRO 36 HD3 -0.01 0.17 0.21 -0.04 3.65 3.98 3mawA1 LEU 37 H -0.01 0.15 -0.56 -0.55 8.37 7.41 3mawA1 LEU 37 HA -0.00 0.08 0.42 -0.75 4.35 4.10 3mawA1 LEU 37 HB2 -0.01 -0.03 -0.05 -0.04 1.64 1.50 3mawA1 LEU 37 HB3 -0.02 0.06 -0.11 -0.04 1.64 1.54 3mawA1 LEU 37 HG -0.00 0.16 -0.44 -0.04 1.64 1.32 3mawA1 LEU 37 HD13 -0.01 0.00 -0.20 -0.04 0.93 0.68 3mawA1 LEU 37 HD23 -0.01 -0.03 -0.34 -0.04 0.89 0.47 3mawA1 ALA 38 H -0.00 0.42 -0.41 -0.55 8.40 7.87 3mawA1 ALA 38 HA 0.01 0.32 0.58 -0.75 4.34 4.50 3mawA1 ALA 38 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 3mawA1 ALA 39 H 0.00 0.35 -0.67 -0.55 8.40 7.53 3mawA1 ALA 39 HA -0.03 -0.16 0.90 -0.75 4.34 4.29 3mawA1 ALA 39 HB3 -0.00 0.06 0.21 -0.04 1.41 1.64 3mawA1 ALA 40 H 0.02 0.19 -0.25 -0.55 8.40 7.82 3mawA1 ALA 40 HA 0.08 0.22 0.76 -0.75 4.34 4.65 3mawA1 ALA 40 HB3 0.13 0.03 0.03 -0.04 1.41 1.56 3mawA1 GLY 41 H 0.02 0.13 -0.24 -0.55 8.43 7.79 3mawA1 GLY 41 HA2 0.02 0.03 0.12 -0.51 4.01 3.66 3mawA1 GLY 41 HA3 0.05 0.19 0.52 -0.51 4.01 4.25 3mawA1 ILE 42 H 0.03 0.08 -0.18 -0.55 8.25 7.63 3mawA1 ILE 42 HA 0.02 0.28 0.84 -0.75 4.18 4.56 3mawA1 ILE 42 HB 0.00 0.14 0.01 -0.04 1.89 2.00 3mawA1 ILE 42 HG12 0.00 0.04 -0.24 -0.04 1.49 1.25 3mawA1 ILE 42 HG13 0.02 -0.05 -0.28 -0.04 1.21 0.85 3mawA1 ILE 42 HG23 0.00 0.00 -0.27 -0.04 0.93 0.62 3mawA1 ILE 42 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 3mawA1 VAL 43 H 0.02 0.63 0.23 -0.55 8.24 8.57 3mawA1 VAL 43 HA 0.01 0.15 0.91 -0.75 4.13 4.45 3mawA1 VAL 43 HB 0.02 -0.02 -0.24 -0.04 2.12 1.84 3mawA1 VAL 43 HG13 0.03 0.00 -0.14 -0.04 0.97 0.81 3mawA1 VAL 43 HG23 0.02 0.00 -0.27 -0.04 0.95 0.67 3mawA1 VAL 44 H 0.02 0.16 0.07 -0.55 8.24 7.94 3mawA1 VAL 44 HA 0.04 0.18 0.71 -0.75 4.13 4.30 3mawA1 VAL 44 HB 0.02 -0.02 0.12 -0.04 2.12 2.20 3mawA1 VAL 44 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.79 3mawA1 VAL 44 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 3mawA1 THR 45 H 0.07 0.54 0.35 -0.55 8.28 8.69 3mawA1 THR 45 HA 0.02 0.14 0.75 -0.75 4.39 4.54 3mawA1 THR 45 HB 0.01 -0.06 0.01 -0.04 4.32 4.24 3mawA1 THR 45 HG23 0.03 0.03 -0.11 -0.04 1.22 1.13 3mawA1 GLY 46 H 0.13 0.25 0.29 -0.55 8.43 8.55 3mawA1 GLY 46 HA2 -0.00 0.24 0.95 -0.51 4.01 4.68 3mawA1 GLY 46 HA3 0.01 -0.02 0.29 -0.51 4.01 3.78 3mawA1 ASP 47 H 0.04 0.23 0.04 -0.55 8.40 8.17 3mawA1 ASP 47 HA 0.09 0.26 0.73 -0.75 4.63 4.96 3mawA1 ASP 47 HB2 0.04 0.07 -0.18 -0.04 2.71 2.60 3mawA1 ASP 47 HB3 0.03 -0.04 0.09 -0.04 2.70 2.74 3mawA1 LYS 48 H 0.09 0.55 0.18 -0.55 8.42 8.69 3mawA1 LYS 48 HA 0.01 0.23 0.92 -0.75 4.32 4.73 3mawA1 ALA 49 H -0.03 0.37 0.23 -0.55 8.40 8.42 3mawA1 ALA 49 HA -0.01 0.16 0.79 -0.75 4.34 4.53 3mawA1 ALA 49 HB3 -0.02 0.01 0.15 -0.04 1.41 1.51 3mawA1 VAL 50 H -0.01 0.41 0.35 -0.55 8.24 8.44 3mawA1 VAL 50 HA -0.02 0.15 0.90 -0.75 4.13 4.40 3mawA1 VAL 50 HB -0.00 0.09 0.13 -0.04 2.12 2.30 3mawA1 VAL 50 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 3mawA1 VAL 50 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.76 3mawA1 ASN 51 H 0.00 0.49 0.37 -0.55 8.53 8.85 3mawA1 ASN 51 HA 0.06 0.19 0.88 -0.75 4.76 5.13 3mawA1 ASN 51 HB2 0.01 0.06 -0.06 -0.04 2.88 2.85 3mawA1 ASN 51 HB3 0.22 -0.01 -0.13 -0.04 2.79 2.83 3mawA1 ASN 51 HD21 -0.14 -0.05 -0.19 -0.04 7.03 6.61 3mawA1 ASN 51 HD22 -0.66 -0.01 -0.32 -0.04 7.74 6.70 3mawA1 ILE 52 H 0.10 0.37 0.19 -0.55 8.25 8.36 3mawA1 ILE 52 HA 0.12 0.37 1.08 -0.75 4.18 5.00 3mawA1 ILE 52 HB 0.04 -0.02 0.19 -0.04 1.89 2.05 3mawA1 ILE 52 HG12 0.03 -0.04 -0.20 -0.04 1.49 1.24 3mawA1 ILE 52 HG13 0.00 -0.02 -0.07 -0.04 1.21 1.09 3mawA1 ILE 52 HG23 -0.02 0.03 -0.09 -0.04 0.93 0.80 3mawA1 ILE 52 HD13 0.02 0.03 -0.22 -0.04 0.88 0.66 3mawA1 TYR 53 H 0.07 0.54 0.19 -0.55 8.29 8.53 3mawA1 TYR 53 HA 0.03 0.43 0.97 -0.75 4.56 5.24 3mawA1 TYR 53 HB2 -0.01 -0.06 -0.15 -0.04 3.06 2.81 3mawA1 TYR 53 HB3 0.10 -0.09 -0.29 -0.04 2.98 2.65 3mawA1 TYR 53 HD2 0.07 -0.08 -0.44 -0.04 7.15 6.65 3mawA1 TYR 53 HE2 0.06 0.02 -0.19 -0.04 6.85 6.70 3mawA1 THR 54 H 0.13 0.14 0.18 -0.55 8.28 8.18 3mawA1 THR 54 HA -0.15 0.10 0.58 -0.75 4.39 4.16 3mawA1 THR 54 HB -0.08 0.15 -0.05 -0.04 4.32 4.30 3mawA1 THR 54 HG23 0.00 0.03 0.06 -0.04 1.22 1.28 3mawA1 SER 55 H 0.03 0.20 0.07 -0.55 8.46 8.21 3mawA1 SER 55 HA 0.07 0.17 0.50 -0.75 4.49 4.47 3mawA1 SER 55 HB2 0.05 -0.01 0.19 -0.04 3.95 4.14 3mawA1 SER 55 HB3 0.05 0.06 0.10 -0.04 3.93 4.09 3mawA1 SER 56 H 0.03 0.48 0.02 -0.55 8.46 8.44 3mawA1 SER 56 HA 0.01 0.18 0.85 -0.75 4.49 4.78 3mawA1 SER 56 HB2 0.00 -0.01 0.18 -0.04 3.95 4.08 3mawA1 SER 56 HB3 0.00 -0.04 -0.08 -0.04 3.93 3.77 3mawA1 GLN 57 H 0.02 0.29 -0.18 -0.55 8.47 8.05 3mawA1 GLN 57 HA 0.01 0.11 0.82 -0.75 4.36 4.55 3mawA1 GLN 57 HB2 0.01 0.11 0.07 -0.04 2.15 2.30 3mawA1 GLN 57 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.90 3mawA1 GLN 57 HG2 0.01 -0.11 -0.70 -0.04 2.40 1.56 3mawA1 GLN 57 HG3 0.00 0.05 -0.39 -0.04 2.39 2.01 3mawA1 GLN 57 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 3mawA1 GLN 57 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.57 3mawA1 THR 58 H 0.01 0.17 0.13 -0.55 8.28 8.04 3mawA1 THR 58 HA 0.02 0.37 1.15 -0.75 4.39 5.16 3mawA1 THR 58 HB 0.01 -0.01 -0.00 -0.04 4.32 4.28 3mawA1 THR 58 HG23 0.01 -0.02 0.00 -0.04 1.22 1.18 3mawA1 GLY 59 H 0.02 0.73 0.38 -0.55 8.43 9.02 3mawA1 GLY 59 HA2 0.02 0.17 0.77 -0.51 4.01 4.46 3mawA1 GLY 59 HA3 0.02 -0.01 0.27 -0.51 4.01 3.79 3mawA1 SER 60 H 0.02 0.21 0.08 -0.55 8.46 8.22 3mawA1 SER 60 HA 0.02 0.36 0.98 -0.75 4.49 5.09 3mawA1 SER 60 HB2 0.01 0.05 -0.16 -0.04 3.95 3.81 3mawA1 SER 60 HB3 0.01 -0.04 0.11 -0.04 3.93 3.98 3mawA1 ILE 61 H 0.02 0.30 0.14 -0.55 8.25 8.16 3mawA1 ILE 61 HA 0.02 0.14 0.81 -0.75 4.18 4.40 3mawA1 ILE 61 HB 0.04 -0.03 0.09 -0.04 1.89 1.95 3mawA1 ILE 61 HG12 0.08 0.06 -0.06 -0.04 1.49 1.53 3mawA1 ILE 61 HG13 0.07 -0.07 -0.08 -0.04 1.21 1.09 3mawA1 ILE 61 HG23 0.07 -0.00 -0.22 -0.04 0.93 0.73 3mawA1 ILE 61 HD13 0.20 -0.00 -0.05 -0.04 0.88 0.98 3mawA1 ILE 62 H -0.00 0.22 0.16 -0.55 8.25 8.08 3mawA1 ILE 62 HA -0.05 0.25 1.06 -0.75 4.18 4.68 3mawA1 ILE 62 HB -0.01 -0.00 -0.02 -0.04 1.89 1.82 3mawA1 ILE 62 HG12 -0.01 -0.02 -0.37 -0.04 1.49 1.05 3mawA1 ILE 62 HG13 -0.01 0.09 -0.14 -0.04 1.21 1.11 3mawA1 ILE 62 HG23 0.00 -0.00 0.12 -0.04 0.93 1.01 3mawA1 ILE 62 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.73 3mawA1 VAL 63 H -0.11 0.71 0.27 -0.55 8.24 8.56 3mawA1 VAL 63 HA -0.04 0.11 0.70 -0.75 4.13 4.14 3mawA1 VAL 63 HB -0.21 -0.05 0.09 -0.04 2.12 1.91 3mawA1 VAL 63 HG13 -0.06 -0.01 -0.24 -0.04 0.97 0.63 3mawA1 VAL 63 HG23 -0.85 0.02 -0.17 -0.04 0.95 -0.09 3mawA1 LYS 64 H 0.08 0.18 0.11 -0.55 8.42 8.23 3mawA1 LYS 64 HA 0.05 0.13 0.83 -0.75 4.32 4.57 3mawA1 LEU 65 H 0.10 0.44 0.26 -0.55 8.37 8.63 3mawA1 LEU 65 HA 0.30 -0.03 0.28 -0.75 4.35 4.15 3mawA1 LEU 65 HB2 0.12 0.18 0.21 -0.04 1.64 2.11 3mawA1 LEU 65 HB3 0.14 -0.07 0.03 -0.04 1.64 1.70 3mawA1 LEU 65 HG 0.08 0.03 -0.00 -0.04 1.64 1.71 3mawA1 LEU 65 HD13 0.12 -0.04 -0.11 -0.04 0.93 0.86 3mawA1 LEU 65 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 3mawA1 LEU 66 H 0.13 0.18 -0.10 -0.55 8.37 8.03 3mawA1 LEU 66 HA 0.21 0.11 0.79 -0.75 4.35 4.71 3mawA1 LEU 66 HB2 0.07 0.07 0.16 -0.04 1.64 1.90 3mawA1 LEU 66 HB3 0.05 0.03 0.01 -0.04 1.64 1.70 3mawA1 LEU 66 HG 0.16 -0.04 0.02 -0.04 1.64 1.73 3mawA1 LEU 66 HD13 0.18 0.02 -0.13 -0.04 0.93 0.95 3mawA1 LEU 66 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 3mawA1 PRO 67 HA -0.21 0.08 0.34 -0.51 4.44 4.14 3mawA1 PRO 67 HB2 -0.21 -0.02 -0.13 -0.04 2.28 1.87 3mawA1 PRO 67 HB3 -0.39 -0.01 0.07 -0.04 2.02 1.66 3mawA1 PRO 67 HG2 -0.37 -0.02 0.06 -0.04 2.03 1.66 3mawA1 PRO 67 HG3 -0.89 0.08 0.07 -0.04 2.03 1.25 3mawA1 PRO 67 HD2 -0.10 -0.01 0.18 -0.04 3.68 3.71 3mawA1 PRO 67 HD3 0.06 0.47 0.42 -0.04 3.65 4.57 3mawA1 ASN 68 H -0.11 0.10 0.10 -0.55 8.53 8.08 3mawA1 ASN 68 HA -0.04 0.11 0.61 -0.75 4.76 4.69 3mawA1 ASN 68 HB2 -0.05 -0.05 0.17 -0.04 2.88 2.91 3mawA1 ASN 68 HB3 -0.03 0.05 0.02 -0.04 2.79 2.79 3mawA1 ASN 68 HD21 -0.01 0.02 0.02 -0.04 7.03 7.01 3mawA1 ASN 68 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.68 3mawA1 MET 69 H -0.03 0.18 0.16 -0.55 8.47 8.24 3mawA1 MET 69 HA -0.04 0.05 0.39 -0.75 4.52 4.16 3mawA1 PRO 70 HA -0.02 0.10 0.42 -0.51 4.44 4.42 3mawA1 PRO 70 HB2 -0.01 -0.15 0.04 -0.04 2.28 2.12 3mawA1 PRO 70 HB3 -0.02 0.03 0.15 -0.04 2.02 2.14 3mawA1 PRO 70 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 3mawA1 PRO 70 HG3 -0.02 0.11 0.11 -0.04 2.03 2.18 3mawA1 PRO 70 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 3mawA1 PRO 70 HD3 -0.04 0.21 0.21 -0.04 3.65 3.99 3mawA1 LYS 71 H -0.01 0.14 0.18 -0.55 8.42 8.18 3mawA1 LYS 71 HA -0.01 0.19 0.44 -0.75 4.32 4.19 3mawA1 LYS 71 HB2 -0.01 0.05 0.13 -0.04 1.87 1.99 3mawA1 LYS 71 HB3 -0.01 -0.05 0.10 -0.04 1.79 1.79 3mawA1 LYS 71 HG2 -0.01 -0.00 0.00 -0.04 1.46 1.42 3mawA1 LYS 71 HG3 -0.01 0.00 -0.13 -0.04 1.46 1.29 3mawA1 LYS 71 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 3mawA1 LYS 71 HD3 -0.01 0.03 0.14 -0.04 1.68 1.81 3mawA1 LYS 71 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 3mawA1 LYS 71 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 3mawA1 ASP 72 H -0.01 -0.00 -0.23 -0.55 8.40 7.61 3mawA1 ASP 72 HA -0.01 0.10 0.34 -0.75 4.63 4.32 3mawA1 ASP 72 HB2 -0.01 -0.07 0.01 -0.04 2.71 2.60 3mawA1 ASP 72 HB3 -0.01 0.01 0.02 -0.04 2.70 2.69 3mawA1 LYS 73 H -0.01 0.28 -0.57 -0.55 8.42 7.57 3mawA1 LYS 73 HA -0.01 0.07 0.19 -0.75 4.32 3.81 3mawA1 GLU 74 H -0.01 -0.05 -0.35 -0.55 8.60 7.65 3mawA1 GLU 74 HA -0.00 0.17 0.45 -0.75 4.29 4.15 3mawA1 GLU 74 HB2 -0.00 0.01 0.06 -0.04 2.09 2.11 3mawA1 GLU 74 HB3 -0.01 0.09 0.00 -0.04 1.99 2.03 3mawA1 GLU 74 HG2 -0.01 -0.30 -0.09 -0.04 2.34 1.90 3mawA1 GLU 74 HG3 -0.01 0.08 -0.02 -0.04 2.34 2.35 3mawA1 ALA 75 H -0.00 0.22 0.15 -0.55 8.40 8.23 3mawA1 ALA 75 HA 0.00 0.17 0.64 -0.75 4.34 4.39 3mawA1 ALA 75 HB3 0.00 0.04 0.15 -0.04 1.41 1.56 3mawA1 CYS 76 H -0.00 0.11 -0.70 -0.55 8.50 7.35 3mawA1 CYS 76 HA -0.00 0.21 0.70 -0.75 4.58 4.74 3mawA1 CYS 76 HB2 -0.00 0.01 0.03 -0.04 2.97 2.97 3mawA1 CYS 76 HB3 -0.00 0.01 -0.01 -0.04 2.97 2.92 3mawA1 ALA 77 H -0.00 0.26 -0.15 -0.55 8.40 7.96 3mawA1 ALA 77 HA -0.00 0.19 0.81 -0.75 4.34 4.59 3mawA1 ALA 77 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 3mawA1 LYS 78 H 0.00 0.21 -0.59 -0.55 8.42 7.48 3mawA1 LYS 78 HA 0.01 0.10 0.39 -0.75 4.32 4.07 3mawA1 LYS 78 HB2 0.01 -0.04 0.06 -0.04 1.87 1.85 3mawA1 LYS 78 HB3 0.01 0.11 -0.01 -0.04 1.79 1.86 3mawA1 LYS 78 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 3mawA1 LYS 78 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 3mawA1 LYS 78 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 3mawA1 LYS 78 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 3mawA1 LYS 78 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3mawA1 LYS 78 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 3mawA1 ALA 79 H 0.01 0.10 -0.48 -0.55 8.40 7.49 3mawA1 ALA 79 HA 0.02 0.15 0.59 -0.75 4.34 4.34 3mawA1 ALA 79 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 3mawA1 PRO 80 HA 0.04 0.10 0.46 -0.51 4.44 4.53 3mawA1 PRO 80 HB2 -0.00 0.07 -0.08 -0.04 2.28 2.23 3mawA1 PRO 80 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 3mawA1 PRO 80 HG2 -0.00 0.06 0.15 -0.04 2.03 2.19 3mawA1 PRO 80 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 3mawA1 PRO 80 HD2 0.01 0.18 -0.10 -0.04 3.68 3.73 3mawA1 PRO 80 HD3 0.01 0.09 0.13 -0.04 3.65 3.84 3mawA1 LEU 81 H 0.03 0.37 -0.28 -0.55 8.37 7.94 3mawA1 LEU 81 HA 0.11 0.07 0.44 -0.75 4.35 4.21 3mawA1 LEU 81 HB2 0.01 0.05 0.07 -0.04 1.64 1.73 3mawA1 LEU 81 HB3 0.03 0.04 0.04 -0.04 1.64 1.71 3mawA1 LEU 81 HG 0.08 -0.01 -0.18 -0.04 1.64 1.49 3mawA1 LEU 81 HD13 0.13 -0.01 0.04 -0.04 0.93 1.04 3mawA1 LEU 81 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 3mawA1 GLU 82 H 0.05 0.29 -0.37 -0.55 8.60 8.02 3mawA1 GLU 82 HA 0.05 0.03 0.36 -0.75 4.29 3.97 3mawA1 GLU 82 HB2 0.03 0.34 0.25 -0.04 2.09 2.67 3mawA1 GLU 82 HB3 0.03 0.07 0.12 -0.04 1.99 2.16 3mawA1 GLU 82 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 3mawA1 GLU 82 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.26 3mawA1 ALA 83 H 0.07 0.29 -0.42 -0.55 8.40 7.78 3mawA1 ALA 83 HA 0.04 0.09 0.58 -0.75 4.34 4.29 3mawA1 ALA 83 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 3mawA1 TYR 84 H 0.18 0.38 -0.05 -0.55 8.29 8.26 3mawA1 TYR 84 HA 0.03 0.04 0.48 -0.75 4.56 4.35 3mawA1 TYR 84 HB2 0.04 0.03 0.11 -0.04 3.06 3.20 3mawA1 TYR 84 HB3 0.03 0.01 0.23 -0.04 2.98 3.21 3mawA1 TYR 84 HD2 0.05 -0.02 -0.06 -0.04 7.15 7.08 3mawA1 TYR 84 HE2 0.11 0.00 0.01 -0.04 6.85 6.93 3mawA1 ASN 85 H 0.16 0.79 0.02 -0.55 8.53 8.94 3mawA1 ASN 85 HA -0.07 0.04 0.43 -0.75 4.76 4.40 3mawA1 ASN 85 HB2 0.11 -0.00 0.08 -0.04 2.88 3.03 3mawA1 ASN 85 HB3 0.06 0.08 0.04 -0.04 2.79 2.93 3mawA1 ASN 85 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 3mawA1 ASN 85 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 3mawA1 ARG 86 H 0.01 0.22 -0.68 -0.55 8.46 7.46 3mawA1 ARG 86 HA -0.00 0.04 0.53 -0.75 4.34 4.16 3mawA1 ARG 86 HB2 0.01 0.11 0.16 -0.04 1.90 2.14 3mawA1 ARG 86 HB3 0.01 0.13 0.20 -0.04 1.80 2.10 3mawA1 ARG 86 HG2 0.00 -0.00 -0.14 -0.04 1.67 1.49 3mawA1 ARG 86 HG3 0.00 -0.06 0.08 -0.04 1.67 1.65 3mawA1 ARG 86 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 3mawA1 ARG 86 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 3mawA1 THR 87 H -0.06 0.49 -0.07 -0.55 8.28 8.10 3mawA1 THR 87 HA -0.04 0.06 0.57 -0.75 4.39 4.23 3mawA1 THR 87 HB -0.04 -0.03 0.11 -0.04 4.32 4.31 3mawA1 THR 87 HG23 -0.00 0.05 0.05 -0.04 1.22 1.27 3mawA1 LEU 88 H -0.14 0.27 -0.49 -0.55 8.37 7.46 3mawA1 LEU 88 HA -0.12 0.12 0.64 -0.75 4.35 4.24 3mawA1 LEU 88 HB2 -0.12 0.18 0.14 -0.04 1.64 1.80 3mawA1 LEU 88 HB3 -0.05 -0.05 -0.03 -0.04 1.64 1.47 3mawA1 LEU 88 HG -0.68 0.18 -0.02 -0.04 1.64 1.08 3mawA1 LEU 88 HD13 -0.13 -0.00 -0.08 -0.04 0.93 0.68 3mawA1 LEU 88 HD23 -0.17 -0.01 -0.02 -0.04 0.89 0.66 3mawA1 THR 89 H -0.02 0.42 -0.04 -0.55 8.28 8.09 3mawA1 THR 89 HA 0.07 0.01 0.54 -0.75 4.39 4.25 3mawA1 THR 89 HB 0.04 -0.05 0.08 -0.04 4.32 4.35 3mawA1 THR 89 HG23 0.04 0.04 0.11 -0.04 1.22 1.37 3mawA1 THR 90 H -0.03 0.29 -0.38 -0.55 8.28 7.62 3mawA1 THR 90 HA -0.01 0.06 0.50 -0.75 4.39 4.19 3mawA1 THR 90 HB -0.03 0.07 0.05 -0.04 4.32 4.38 3mawA1 THR 90 HG23 -0.01 -0.02 0.08 -0.04 1.22 1.23 3mawA1 LEU 91 H -0.05 0.14 -0.77 -0.55 8.37 7.15 3mawA1 LEU 91 HA -0.05 0.18 0.85 -0.75 4.35 4.57 3mawA1 LEU 91 HB2 -0.05 0.20 0.05 -0.04 1.64 1.80 3mawA1 LEU 91 HB3 -0.07 0.01 0.09 -0.04 1.64 1.62 3mawA1 LEU 91 HG -0.05 -0.00 0.04 -0.04 1.64 1.58 3mawA1 LEU 91 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.89 3mawA1 LEU 91 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.77 3mawA1 LEU 92 H -0.09 0.19 0.06 -0.55 8.37 7.98 3mawA1 LEU 92 HA -0.24 0.24 0.88 -0.75 4.35 4.48 3mawA1 LEU 92 HB2 -0.16 0.15 0.08 -0.04 1.64 1.67 3mawA1 LEU 92 HB3 -1.01 -0.10 -0.06 -0.04 1.64 0.42 3mawA1 LEU 92 HG -0.09 -0.06 -0.08 -0.04 1.64 1.37 3mawA1 LEU 92 HD13 -0.23 0.01 -0.03 -0.04 0.93 0.64 3mawA1 LEU 92 HD23 -0.09 0.03 -0.19 -0.04 0.89 0.60 3mawA1 THR 93 H -0.07 0.32 0.06 -0.55 8.28 8.04 3mawA1 THR 93 HA 0.02 -0.04 0.36 -0.75 4.39 3.98 3mawA1 THR 93 HB -0.01 0.12 0.12 -0.04 4.32 4.51 3mawA1 THR 93 HG23 0.03 -0.02 -0.13 -0.04 1.22 1.06 3mawA1 PRO 94 HA -0.03 0.03 0.42 -0.51 4.44 4.35 3mawA1 PRO 94 HB2 -0.05 0.13 -0.09 -0.04 2.28 2.23 3mawA1 PRO 94 HB3 -0.03 0.02 0.01 -0.04 2.02 1.97 3mawA1 PRO 94 HG2 -0.04 0.15 -0.08 -0.04 2.03 2.02 3mawA1 PRO 94 HG3 -0.03 0.00 -0.02 -0.04 2.03 1.94 3mawA1 PRO 94 HD2 -0.08 0.07 -0.58 -0.04 3.68 3.06 3mawA1 PRO 94 HD3 -0.04 0.12 -0.07 -0.04 3.65 3.62 3mawA1 LEU 95 H -0.13 0.21 -0.38 -0.55 8.37 7.53 3mawA1 LEU 95 HA -0.07 0.08 0.40 -0.75 4.35 4.01 3mawA1 LEU 95 HB2 -0.11 0.20 0.12 -0.04 1.64 1.81 3mawA1 LEU 95 HB3 -0.24 0.06 0.19 -0.04 1.64 1.61 3mawA1 LEU 95 HG -0.13 -0.12 -0.31 -0.04 1.64 1.04 3mawA1 LEU 95 HD13 -0.05 0.02 -0.09 -0.04 0.93 0.77 3mawA1 LEU 95 HD23 -0.12 -0.01 0.01 -0.04 0.89 0.73 3mawA1 GLY 96 H -0.24 0.65 -0.00 -0.55 8.43 8.29 3mawA1 GLY 96 HA2 0.03 0.01 0.36 -0.51 4.01 3.91 3mawA1 GLY 96 HA3 0.11 -0.01 0.26 -0.51 4.01 3.86 3mawA1 ASP 97 H -0.02 0.55 -0.37 -0.55 8.40 8.02 3mawA1 ASP 97 HA 0.02 -0.03 0.50 -0.75 4.63 4.37 3mawA1 ASP 97 HB2 0.01 -0.00 0.07 -0.04 2.71 2.75 3mawA1 ASP 97 HB3 -0.01 0.22 0.17 -0.04 2.70 3.04 3mawA1 SER 98 H -0.01 0.51 -0.17 -0.55 8.46 8.24 3mawA1 SER 98 HA -0.00 0.03 0.41 -0.75 4.49 4.18 3mawA1 SER 98 HB2 -0.01 -0.06 0.17 -0.04 3.95 4.01 3mawA1 SER 98 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.95 3mawA1 ILE 99 H 0.01 0.11 -1.00 -0.55 8.25 6.82 3mawA1 ILE 99 HA 0.01 0.17 0.88 -0.75 4.18 4.49 3mawA1 ILE 99 HB 0.03 0.03 0.04 -0.04 1.89 1.95 3mawA1 ILE 99 HG12 0.00 0.07 -0.15 -0.04 1.49 1.37 3mawA1 ILE 99 HG13 -0.00 0.22 -0.29 -0.04 1.21 1.09 3mawA1 ILE 99 HG23 0.02 -0.03 -0.12 -0.04 0.93 0.77 3mawA1 ILE 99 HD13 0.01 -0.04 -0.30 -0.04 0.88 0.51 3mawA1 ARG 100 H 0.03 0.50 0.18 -0.55 8.46 8.61 3mawA1 ARG 100 HA 0.02 0.04 0.49 -0.75 4.34 4.14 3mawA1 ARG 100 HB2 0.04 0.02 0.19 -0.04 1.90 2.11 3mawA1 ARG 100 HB3 0.03 0.06 0.19 -0.04 1.80 2.03 3mawA1 ARG 100 HG2 0.01 0.01 -0.01 -0.04 1.67 1.65 3mawA1 ARG 100 HG3 0.02 -0.04 0.12 -0.04 1.67 1.73 3mawA1 ARG 100 HD2 0.01 -0.05 0.02 -0.04 3.22 3.16 3mawA1 ARG 100 HD3 0.02 -0.04 0.03 -0.04 3.22 3.20 3mawA1 ARG 101 H 0.01 0.22 -0.43 -0.55 8.46 7.70 3mawA1 ARG 101 HA 0.01 0.19 0.85 -0.75 4.34 4.63 3mawA1 ARG 101 HB2 0.01 0.10 0.05 -0.04 1.90 2.01 3mawA1 ARG 101 HB3 0.00 -0.04 0.17 -0.04 1.80 1.89 3mawA1 ARG 101 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 3mawA1 ARG 101 HG3 0.01 -0.03 -0.15 -0.04 1.67 1.46 3mawA1 ARG 101 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 3mawA1 ARG 101 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 3mawA1 ILE 102 H 0.01 0.42 -0.49 -0.55 8.25 7.64 3mawA1 ILE 102 HA 0.01 0.16 0.59 -0.75 4.18 4.18 3mawA1 ILE 102 HB 0.01 0.12 0.02 -0.04 1.89 2.00 3mawA1 ILE 102 HG12 0.00 0.00 -0.03 -0.04 1.49 1.42 3mawA1 ILE 102 HG13 0.00 -0.11 -0.52 -0.04 1.21 0.54 3mawA1 ILE 102 HG23 0.01 -0.02 0.05 -0.04 0.93 0.93 3mawA1 ILE 102 HD13 0.00 0.05 0.04 -0.04 0.88 0.93 3mawA1 ASN 145 HA -0.00 0.06 0.16 -0.75 4.76 4.23 3mawA1 GLN 146 H -0.00 0.14 0.15 -0.55 8.47 8.21 3mawA1 GLN 146 HA -0.00 0.20 0.65 -0.75 4.36 4.45 3mawA1 ASN 147 H -0.00 0.12 0.07 -0.55 8.53 8.17 3mawA1 ASN 147 HA -0.00 0.15 0.58 -0.75 4.76 4.74 3mawA1 ASN 147 HB2 0.00 0.05 0.11 -0.04 2.88 3.00 3mawA1 ASN 147 HB3 -0.00 0.04 0.11 -0.04 2.79 2.90 3mawA1 ASN 147 HD21 -0.00 0.05 -0.05 -0.04 7.03 6.99 3mawA1 ASN 147 HD22 0.00 0.03 -0.02 -0.04 7.74 7.70 3mawA1 ALA 148 H -0.00 0.13 -0.56 -0.55 8.40 7.42 3mawA1 ALA 148 HA -0.00 0.05 0.43 -0.75 4.34 4.07 3mawA1 ALA 148 HB3 -0.00 0.10 0.03 -0.04 1.41 1.50 3mawA1 ALA 149 H -0.00 0.32 -0.46 -0.55 8.40 7.72 3mawA1 ALA 149 HA -0.00 0.09 0.52 -0.75 4.34 4.19 3mawA1 ALA 149 HB3 -0.00 0.07 0.10 -0.04 1.41 1.54 3mawA1 ASN 150 H -0.00 0.27 -0.49 -0.55 8.53 7.76 3mawA1 ASN 150 HA -0.00 0.11 0.70 -0.75 4.76 4.81 3mawA1 ASN 150 HB2 -0.00 0.19 0.20 -0.04 2.88 3.23 3mawA1 ASN 150 HB3 0.00 -0.00 0.05 -0.04 2.79 2.80 3mawA1 ASN 150 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 3mawA1 ASN 150 HD22 0.00 -0.02 0.08 -0.04 7.74 7.76 3mawA1 ILE 151 H -0.00 0.45 0.03 -0.55 8.25 8.18 3mawA1 ILE 151 HA -0.00 0.07 0.48 -0.75 4.18 3.98 3mawA1 LEU 152 H -0.00 0.20 -0.55 -0.55 8.37 7.47 3mawA1 LEU 152 HA -0.00 0.12 0.73 -0.75 4.35 4.45 3mawA1 LEU 152 HB2 -0.00 0.08 0.09 -0.04 1.64 1.76 3mawA1 LEU 152 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.59 3mawA1 LEU 152 HG -0.00 0.14 0.02 -0.04 1.64 1.77 3mawA1 LEU 152 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 3mawA1 LEU 152 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 3mawA1 ARG 153 H -0.00 0.30 -0.20 -0.55 8.46 8.01 3mawA1 ARG 153 HA -0.00 0.04 0.49 -0.75 4.34 4.12 3mawA1 LEU 154 H -0.00 0.55 -0.21 -0.55 8.37 8.16 3mawA1 LEU 154 HA 0.00 0.06 0.50 -0.75 4.35 4.15 3mawA1 LEU 154 HB2 0.00 0.08 0.07 -0.04 1.64 1.75 3mawA1 LEU 154 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 3mawA1 LEU 154 HG 0.00 0.25 0.07 -0.04 1.64 1.92 3mawA1 LEU 154 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 3mawA1 LEU 154 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3mawA1 LYS 155 H -0.00 0.26 -0.42 -0.55 8.42 7.70 3mawA1 LYS 155 HA -0.00 0.04 0.52 -0.75 4.32 4.13 3mawA1 LYS 155 HB2 -0.00 0.07 0.16 -0.04 1.87 2.06 3mawA1 LYS 155 HB3 -0.00 0.19 0.22 -0.04 1.79 2.16 3mawA1 LYS 155 HG2 -0.00 -0.01 -0.29 -0.04 1.46 1.11 3mawA1 LYS 155 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.39 3mawA1 LYS 155 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 3mawA1 LYS 155 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 3mawA1 LYS 155 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 3mawA1 LYS 155 HE3 -0.00 0.06 0.05 -0.04 2.99 3.05 3mawA1 GLU 156 H -0.00 0.55 -0.11 -0.55 8.60 8.49 3mawA1 GLU 156 HA -0.00 0.01 0.41 -0.75 4.29 3.96 3mawA1 GLU 156 HB2 -0.00 0.11 0.10 -0.04 2.09 2.25 3mawA1 GLU 156 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.04 3mawA1 GLU 156 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 3mawA1 GLU 156 HG3 -0.00 0.16 0.08 -0.04 2.34 2.54 3mawA1 SER 157 H 0.00 0.19 -0.89 -0.55 8.46 7.21 3mawA1 SER 157 HA 0.00 0.13 0.75 -0.75 4.49 4.62 3mawA1 SER 157 HB2 0.00 0.13 0.19 -0.04 3.95 4.24 3mawA1 SER 157 HB3 0.00 -0.06 0.05 -0.04 3.93 3.88 3mawA1 ILE 158 H 0.00 0.48 0.09 -0.55 8.25 8.27 3mawA1 ILE 158 HA 0.00 0.10 0.82 -0.75 4.18 4.35 3mawA1 ILE 158 HB 0.00 -0.04 0.13 -0.04 1.89 1.94 3mawA1 ILE 158 HG12 0.00 0.16 0.26 -0.04 1.49 1.87 3mawA1 ILE 158 HG13 0.00 -0.01 -0.16 -0.04 1.21 1.00 3mawA1 ILE 158 HG23 0.00 0.05 0.04 -0.04 0.93 0.98 3mawA1 ILE 158 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.83 3mawA1 THR 159 H -0.00 0.63 0.07 -0.55 8.28 8.43 3mawA1 THR 159 HA -0.00 0.08 0.62 -0.75 4.39 4.33 3mawA1 THR 159 HB -0.00 0.11 0.12 -0.04 4.32 4.51 3mawA1 THR 159 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.04 3mawA1 ALA 160 H 0.00 0.15 -0.59 -0.55 8.40 7.41 3mawA1 ALA 160 HA -0.00 0.13 0.73 -0.75 4.34 4.45 3mawA1 ALA 160 HB3 0.00 0.06 0.06 -0.04 1.41 1.49 3mawA1 THR 161 H 0.00 0.15 -0.25 -0.55 8.28 7.63 3mawA1 THR 161 HA 0.01 0.10 0.58 -0.75 4.39 4.32 3mawA1 ASN 162 H 0.01 0.60 -0.09 -0.55 8.53 8.50 3mawA1 ASN 162 HA 0.03 0.04 0.53 -0.75 4.76 4.60 3mawA1 ASN 162 HB2 0.01 0.10 0.09 -0.04 2.88 3.04 3mawA1 ASN 162 HB3 0.02 -0.03 0.03 -0.04 2.79 2.77 3mawA1 ASN 162 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 3mawA1 ASN 162 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 3mawA1 GLU 163 H 0.01 0.16 -0.73 -0.55 8.60 7.49 3mawA1 GLU 163 HA 0.01 0.03 0.45 -0.75 4.29 4.03 3mawA1 GLU 163 HB2 -0.00 0.19 0.21 -0.04 2.09 2.44 3mawA1 GLU 163 HB3 0.01 0.26 0.10 -0.04 1.99 2.32 3mawA1 GLU 163 HG2 -0.00 0.00 0.03 -0.04 2.34 2.33 3mawA1 GLU 163 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 3mawA1 ALA 164 H 0.02 0.34 -0.50 -0.55 8.40 7.72 3mawA1 ALA 164 HA 0.03 0.08 0.63 -0.75 4.34 4.32 3mawA1 ALA 164 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 3mawA1 VAL 165 H 0.04 0.26 -0.24 -0.55 8.24 7.76 3mawA1 VAL 165 HA 0.02 0.10 0.72 -0.75 4.13 4.21 3mawA1 VAL 165 HB 0.04 0.07 0.17 -0.04 2.12 2.36 3mawA1 VAL 165 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 3mawA1 VAL 165 HG23 0.02 0.08 0.01 -0.04 0.95 1.01 3mawA1 HIS 166 H 0.13 0.57 -0.04 -0.55 8.41 8.53 3mawA1 HIS 166 HA -0.00 0.04 0.43 -0.75 4.63 4.35 3mawA1 HIS 166 HB2 -0.00 0.09 0.13 -0.04 3.26 3.44 3mawA1 HIS 166 HB3 -0.00 0.09 0.08 -0.04 3.20 3.33 3mawA1 HIS 166 HD2 -0.00 0.01 -0.17 -0.04 6.97 6.76 3mawA1 HIS 166 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 3mawA1 GLU 167 H 0.08 0.23 -0.49 -0.55 8.60 7.87 3mawA1 GLU 167 HA 0.03 0.09 0.58 -0.75 4.29 4.24 3mawA1 GLU 167 HB2 0.03 0.10 0.08 -0.04 2.09 2.26 3mawA1 GLU 167 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 3mawA1 GLU 167 HG2 0.10 -0.06 -0.02 -0.04 2.34 2.32 3mawA1 GLU 167 HG3 0.05 0.26 0.12 -0.04 2.34 2.73 3mawA1 VAL 168 H 0.01 0.34 -0.18 -0.55 8.24 7.86 3mawA1 VAL 168 HA -0.01 0.03 0.46 -0.75 4.13 3.86 3mawA1 VAL 168 HB -0.01 0.13 0.16 -0.04 2.12 2.37 3mawA1 VAL 168 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.87 3mawA1 VAL 168 HG23 0.00 0.08 0.13 -0.04 0.95 1.12 3mawA1 THR 169 H -0.06 0.37 -0.48 -0.55 8.28 7.56 3mawA1 THR 169 HA -0.05 0.04 0.51 -0.75 4.39 4.13 3mawA1 THR 169 HB -0.22 0.20 0.13 -0.04 4.32 4.39 3mawA1 THR 169 HG23 -0.11 -0.02 -0.07 -0.04 1.22 0.98 3mawA1 ASP 170 H -0.10 0.37 -0.16 -0.55 8.40 7.95 3mawA1 ASP 170 HA -0.07 0.04 0.50 -0.75 4.63 4.34 3mawA1 ASP 170 HB2 -0.03 0.12 0.20 -0.04 2.71 2.96 3mawA1 ASP 170 HB3 -0.02 -0.04 0.04 -0.04 2.70 2.64 3mawA1 GLY 171 H -0.03 0.55 -0.17 -0.55 8.43 8.24 3mawA1 GLY 171 HA2 -0.01 0.04 0.46 -0.51 4.01 3.99 3mawA1 GLY 171 HA3 -0.01 0.08 0.30 -0.51 4.01 3.86 3mawA1 LEU 172 H -0.03 0.34 -0.41 -0.55 8.37 7.72 3mawA1 LEU 172 HA -0.01 0.06 0.71 -0.75 4.35 4.36 3mawA1 LEU 172 HB2 -0.02 0.09 0.13 -0.04 1.64 1.79 3mawA1 LEU 172 HB3 -0.03 0.12 0.20 -0.04 1.64 1.89 3mawA1 LEU 172 HG -0.01 -0.05 -0.14 -0.04 1.64 1.40 3mawA1 LEU 172 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 3mawA1 LEU 172 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 3mawA1 SER 173 H -0.03 0.68 0.04 -0.55 8.46 8.60 3mawA1 SER 173 HA -0.02 0.03 0.47 -0.75 4.49 4.22 3mawA1 SER 173 HB2 -0.04 0.04 0.14 -0.04 3.95 4.05 3mawA1 SER 173 HB3 -0.04 0.06 0.13 -0.04 3.93 4.04 3mawA1 GLN 174 H -0.02 0.14 -0.66 -0.55 8.47 7.38 3mawA1 GLN 174 HA -0.01 0.17 0.92 -0.75 4.36 4.68 3mawA1 GLN 174 HB2 -0.01 0.09 0.03 -0.04 2.15 2.22 3mawA1 GLN 174 HB3 -0.01 0.07 0.05 -0.04 2.02 2.08 3mawA1 GLN 174 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.29 3mawA1 GLN 174 HG3 -0.01 -0.02 0.10 -0.04 2.39 2.42 3mawA1 GLN 174 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 3mawA1 GLN 174 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 3mawA1 LEU 175 H -0.01 0.25 -0.15 -0.55 8.37 7.91 3mawA1 LEU 175 HA -0.01 0.08 0.74 -0.75 4.35 4.40 3mawA1 LEU 175 HB2 -0.01 0.16 0.22 -0.04 1.64 1.98 3mawA1 LEU 175 HB3 -0.01 0.06 0.26 -0.04 1.64 1.91 3mawA1 LEU 175 HG -0.01 -0.06 0.10 -0.04 1.64 1.62 3mawA1 LEU 175 HD13 -0.01 0.00 0.02 -0.04 0.93 0.91 3mawA1 LEU 175 HD23 -0.00 -0.02 -0.19 -0.04 0.89 0.64 3mawA1 ALA 176 H -0.01 0.63 0.00 -0.55 8.40 8.48 3mawA1 ALA 176 HA -0.00 0.04 0.48 -0.75 4.34 4.11 3mawA1 ALA 176 HB3 -0.01 0.03 0.08 -0.04 1.41 1.48 3mawA1 VAL 177 H -0.01 0.13 -0.78 -0.55 8.24 7.03 3mawA1 VAL 177 HA 0.00 0.10 0.66 -0.75 4.13 4.14 3mawA1 VAL 177 HB -0.01 0.20 0.08 -0.04 2.12 2.36 3mawA1 VAL 177 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.86 3mawA1 VAL 177 HG23 -0.00 0.04 0.03 -0.04 0.95 0.97 3mawA1 ALA 178 H -0.01 0.31 -0.13 -0.55 8.40 8.03 3mawA1 ALA 178 HA -0.02 0.05 0.46 -0.75 4.34 4.08 3mawA1 ALA 178 HB3 -0.02 0.04 0.17 -0.04 1.41 1.56 3mawA1 VAL 179 H -0.00 0.34 -0.39 -0.55 8.24 7.64 3mawA1 VAL 179 HA 0.01 0.11 0.66 -0.75 4.13 4.15 3mawA1 VAL 179 HB 0.00 0.06 0.08 -0.04 2.12 2.23 3mawA1 VAL 179 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 3mawA1 VAL 179 HG23 0.00 0.06 0.00 -0.04 0.95 0.97 3mawA1 GLY 180 H 0.01 0.36 -0.20 -0.55 8.43 8.06 3mawA1 GLY 180 HA2 0.02 0.03 0.50 -0.51 4.01 4.04 3mawA1 GLY 180 HA3 0.01 0.13 0.36 -0.51 4.01 4.01 3mawA1 LYS 181 H 0.01 0.69 -0.18 -0.55 8.42 8.38 3mawA1 LYS 181 HA 0.03 0.04 0.45 -0.75 4.32 4.09 3mawA1 MET 182 H 0.02 0.25 -0.51 -0.55 8.47 7.68 3mawA1 MET 182 HA 0.05 0.04 0.57 -0.75 4.52 4.42 3mawA1 MET 182 HB2 -0.03 0.10 0.16 -0.04 2.15 2.34 3mawA1 MET 182 HB3 0.02 0.11 0.17 -0.04 2.03 2.30 3mawA1 MET 182 HG2 0.08 -0.03 -0.02 -0.04 2.63 2.61 3mawA1 MET 182 HG3 0.05 -0.08 0.14 -0.04 2.56 2.63 3mawA1 MET 182 HE3 0.01 0.02 0.02 -0.04 2.10 2.11 3mawA1 GLN 183 H 0.05 0.31 -0.45 -0.55 8.47 7.84 3mawA1 GLN 183 HA 0.08 0.04 0.52 -0.75 4.36 4.24 3mawA1 GLN 183 HB2 0.04 0.05 0.16 -0.04 2.15 2.36 3mawA1 GLN 183 HB3 0.04 0.23 0.25 -0.04 2.02 2.50 3mawA1 GLN 183 HG2 0.04 -0.04 -0.28 -0.04 2.40 2.08 3mawA1 GLN 183 HG3 0.04 -0.03 0.02 -0.04 2.39 2.37 3mawA1 GLN 183 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 3mawA1 GLN 183 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.62 3mawA1 GLN 184 H 0.07 0.42 -0.02 -0.55 8.47 8.39 3mawA1 GLN 184 HA 0.05 0.02 0.38 -0.75 4.36 4.06 3mawA1 GLN 184 HB2 0.04 -0.01 0.13 -0.04 2.15 2.26 3mawA1 GLN 184 HB3 0.04 0.01 0.10 -0.04 2.02 2.13 3mawA1 GLN 184 HG2 0.06 0.11 0.10 -0.04 2.40 2.62 3mawA1 GLN 184 HG3 0.08 0.05 -0.19 -0.04 2.39 2.29 3mawA1 GLN 184 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.90 3mawA1 GLN 184 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 3mawA1 PHE 185 H 0.20 0.15 -0.94 -0.55 8.34 7.20 3mawA1 PHE 185 HA -0.00 0.14 0.64 -0.75 4.62 4.64 3mawA1 PHE 185 HB2 -0.00 0.15 0.10 -0.04 3.15 3.36 3mawA1 PHE 185 HB3 0.00 0.04 0.20 -0.04 3.06 3.25 3mawA1 PHE 185 HD2 -0.02 -0.00 -0.02 -0.04 7.28 7.20 3mawA1 PHE 185 HE2 -0.04 -0.00 -0.04 -0.04 7.38 7.26 3mawA1 PHE 185 HZ -0.04 -0.00 -0.04 -0.04 7.32 7.20 3mawA1 VAL 186 H 0.29 0.50 0.12 -0.55 8.24 8.60 3mawA1 VAL 186 HA -0.20 0.03 0.41 -0.75 4.13 3.62 3mawA1 VAL 186 HB 0.25 -0.05 0.10 -0.04 2.12 2.37 3mawA1 VAL 186 HG13 0.24 0.01 0.10 -0.04 0.97 1.28 3mawA1 VAL 186 HG23 0.17 0.10 0.10 -0.04 0.95 1.28 3mawA1 ASN 187 H 0.07 0.43 -0.43 -0.55 8.53 8.06 3mawA1 ASN 187 HA 0.13 0.03 0.59 -0.75 4.76 4.76 3mawA1 ASN 187 HB2 0.06 0.17 0.09 -0.04 2.88 3.16 3mawA1 ASN 187 HB3 0.04 0.00 0.06 -0.04 2.79 2.85 3mawA1 ASN 187 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 3mawA1 ASN 187 HD22 0.03 0.02 -0.04 -0.04 7.74 7.72 3mawA1 ASP 188 H -0.05 0.43 -0.32 -0.55 8.40 7.91 3mawA1 ASP 188 HA -0.04 0.03 0.63 -0.75 4.63 4.49 3mawA1 ASP 188 HB2 -0.09 0.20 0.25 -0.04 2.71 3.03 3mawA1 ASP 188 HB3 -0.07 -0.07 0.22 -0.04 2.70 2.75 3mawA1 GLN 189 H -0.16 0.07 -0.80 -0.55 8.47 7.03 3mawA1 GLN 189 HA -0.24 0.20 0.89 -0.75 4.36 4.45 3mawA1 GLN 189 HB2 -0.51 -0.00 0.07 -0.04 2.15 1.67 3mawA1 GLN 189 HB3 -0.44 -0.04 0.01 -0.04 2.02 1.50 3mawA1 GLN 189 HG2 -0.83 0.17 -0.27 -0.04 2.40 1.43 3mawA1 GLN 189 HG3 -1.32 -0.07 -0.14 -0.04 2.39 0.82 3mawA1 GLN 189 HE21 -0.17 -0.02 0.01 -0.04 6.97 6.74 3mawA1 GLN 189 HE22 -0.41 0.01 -0.05 -0.04 7.69 7.19 3mawA1 PHE 190 H -0.02 0.50 0.12 -0.55 8.34 8.38 3mawA1 PHE 190 HA -0.04 0.12 0.81 -0.75 4.62 4.75 3mawA1 PHE 190 HB2 -0.03 0.14 0.28 -0.04 3.15 3.50 3mawA1 PHE 190 HB3 -0.02 -0.03 0.06 -0.04 3.06 3.03 3mawA1 PHE 190 HD2 -0.02 0.06 0.07 -0.04 7.28 7.35 3mawA1 PHE 190 HE2 0.00 -0.02 0.01 -0.04 7.38 7.34 3mawA1 PHE 190 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 3mawA1 ASN 191 H 0.08 0.58 0.13 -0.55 8.53 8.78 3mawA1 ASN 191 HA 0.04 0.05 0.60 -0.75 4.76 4.70 3mawA1 ASN 191 HB2 0.03 0.08 0.20 -0.04 2.88 3.16 3mawA1 ASN 191 HB3 0.01 0.05 0.11 -0.04 2.79 2.91 3mawA1 ASN 191 HD21 0.00 -0.01 0.00 -0.04 7.03 6.99 3mawA1 ASN 191 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 3mawA1 ASN 192 H -0.04 0.03 -0.87 -0.55 8.53 7.11 3mawA1 ASN 192 HA -0.03 0.12 0.55 -0.75 4.76 4.65 3mawA1 ASN 192 HB2 -0.08 0.40 -0.01 -0.04 2.88 3.15 3mawA1 ASN 192 HB3 -0.11 0.06 -0.01 -0.04 2.79 2.70 3mawA1 ASN 192 HD21 -0.06 -0.05 0.05 -0.04 7.03 6.93 3mawA1 ASN 192 HD22 -0.11 0.09 0.11 -0.04 7.74 7.78 3mawA1 THR 193 H 0.00 0.19 -0.64 -0.55 8.28 7.29 3mawA1 THR 193 HA -0.01 0.13 0.86 -0.75 4.39 4.62 3mawA1 THR 193 HB 0.07 0.12 0.21 -0.04 4.32 4.68 3mawA1 THR 193 HG23 0.03 -0.03 0.04 -0.04 1.22 1.22 3mawA1 ALA 194 H 0.04 0.38 -0.04 -0.55 8.40 8.22 3mawA1 ALA 194 HA 0.03 0.04 0.45 -0.75 4.34 4.10 3mawA1 ALA 194 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 3mawA1 GLN 195 H 0.00 0.18 -0.59 -0.55 8.47 7.51 3mawA1 GLN 195 HA 0.00 0.14 0.73 -0.75 4.36 4.47 3mawA1 GLN 195 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.15 3mawA1 GLN 195 HB3 -0.00 0.03 0.00 -0.04 2.02 2.01 3mawA1 GLN 195 HG2 -0.01 -0.00 -0.10 -0.04 2.40 2.25 3mawA1 GLN 195 HG3 -0.01 0.06 -0.18 -0.04 2.39 2.22 3mawA1 GLN 195 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.90 3mawA1 GLN 195 HE22 -0.02 0.04 0.08 -0.04 7.69 7.75 3mawA1 GLU 196 H 0.00 0.15 -0.43 -0.55 8.60 7.77 3mawA1 GLU 196 HA -0.00 0.13 0.69 -0.75 4.29 4.36 3mawA1 GLU 196 HB2 -0.00 0.04 0.33 -0.04 2.09 2.41 3mawA1 GLU 196 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 3mawA1 GLU 196 HG2 -0.01 0.12 0.09 -0.04 2.34 2.50 3mawA1 GLU 196 HG3 -0.02 0.02 0.11 -0.04 2.34 2.42 3mawA1 LEU 197 H 0.01 0.61 0.16 -0.55 8.37 8.60 3mawA1 LEU 197 HA 0.01 0.03 0.45 -0.75 4.35 4.07 3mawA1 LEU 197 HB2 0.02 0.11 0.13 -0.04 1.64 1.86 3mawA1 LEU 197 HB3 0.01 0.00 -0.02 -0.04 1.64 1.59 3mawA1 LEU 197 HG 0.01 -0.01 0.06 -0.04 1.64 1.66 3mawA1 LEU 197 HD13 0.01 0.01 0.05 -0.04 0.93 0.97 3mawA1 LEU 197 HD23 0.03 0.01 0.01 -0.04 0.89 0.89 3mawA1 ASP 198 H 0.00 0.22 -0.52 -0.55 8.40 7.56 3mawA1 ASP 198 HA 0.00 0.03 0.38 -0.75 4.63 4.30 3mawA1 ASP 198 HB2 0.00 0.23 0.17 -0.04 2.71 3.06 3mawA1 ASP 198 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 3mawA1 CYS 199 H 0.00 0.35 -0.45 -0.55 8.50 7.85 3mawA1 CYS 199 HA -0.00 0.00 0.52 -0.75 4.58 4.34 3mawA1 CYS 199 HB2 -0.00 0.09 0.16 -0.04 2.97 3.18 3mawA1 CYS 199 HB3 -0.00 0.16 0.21 -0.04 2.97 3.29 3mawA1 ILE 200 H 0.00 0.46 -0.03 -0.55 8.25 8.13 3mawA1 ILE 200 HA 0.00 0.03 0.42 -0.75 4.18 3.87 3mawA1 ILE 200 HB 0.00 0.09 0.16 -0.04 1.89 2.10 3mawA1 ILE 200 HG12 0.00 -0.02 0.05 -0.04 1.49 1.48 3mawA1 ILE 200 HG13 0.00 0.20 0.06 -0.04 1.21 1.43 3mawA1 ILE 200 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.81 3mawA1 ILE 200 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.82 3mawA1 LYS 201 H 0.00 0.53 -0.19 -0.55 8.42 8.20 3mawA1 LYS 201 HA 0.00 0.02 0.43 -0.75 4.32 4.02 3mawA1 LYS 201 HB2 -0.00 0.12 0.10 -0.04 1.87 2.05 3mawA1 LYS 201 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.74 3mawA1 LYS 201 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 3mawA1 LYS 201 HG3 0.00 0.23 0.10 -0.04 1.46 1.75 3mawA1 LYS 201 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 3mawA1 LYS 201 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 3mawA1 LYS 201 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 3mawA1 LYS 201 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 3mawA1 ILE 202 H -0.00 0.36 -0.24 -0.55 8.25 7.81 3mawA1 ILE 202 HA -0.01 0.03 0.51 -0.75 4.18 3.96 3mawA1 ILE 202 HB -0.00 0.13 0.18 -0.04 1.89 2.16 3mawA1 ILE 202 HG12 -0.00 0.35 0.18 -0.04 1.49 1.97 3mawA1 ILE 202 HG13 -0.00 -0.07 0.04 -0.04 1.21 1.14 3mawA1 ILE 202 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.71 3mawA1 ILE 202 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 3mawA1 THR 203 H -0.00 0.77 0.05 -0.55 8.28 8.55 3mawA1 THR 203 HA -0.00 -0.04 0.43 -0.75 4.39 4.02 3mawA1 THR 203 HB 0.00 0.06 0.18 -0.04 4.32 4.52 3mawA1 THR 203 HG23 0.00 -0.04 -0.02 -0.04 1.22 1.13 3mawA1 GLN 204 H -0.00 0.69 -0.20 -0.55 8.47 8.41 3mawA1 GLN 204 HA 0.00 -0.00 0.45 -0.75 4.36 4.05 3mawA1 GLN 204 HB2 0.00 -0.00 0.12 -0.04 2.15 2.22 3mawA1 GLN 204 HB3 0.00 0.10 0.22 -0.04 2.02 2.30 3mawA1 GLN 204 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.33 3mawA1 GLN 204 HG3 0.00 0.01 -0.29 -0.04 2.39 2.07 3mawA1 GLN 204 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 3mawA1 GLN 204 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 3mawA1 GLN 205 H -0.00 0.58 -0.01 -0.55 8.47 8.49 3mawA1 GLN 205 HA -0.01 -0.01 0.41 -0.75 4.36 4.00 3mawA1 VAL 206 H -0.01 0.62 -0.14 -0.55 8.24 8.15 3mawA1 VAL 206 HA -0.04 0.01 0.43 -0.75 4.13 3.78 3mawA1 VAL 206 HB -0.02 0.09 0.17 -0.04 2.12 2.33 3mawA1 VAL 206 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.80 3mawA1 VAL 206 HG23 -0.02 0.04 0.05 -0.04 0.95 0.97 3mawA1 GLY 207 H -0.01 0.69 -0.04 -0.55 8.43 8.53 3mawA1 GLY 207 HA2 -0.00 -0.04 0.41 -0.51 4.01 3.86 3mawA1 GLY 207 HA3 0.00 0.08 0.38 -0.51 4.01 3.96 3mawA1 VAL 208 H -0.00 0.52 -0.17 -0.55 8.24 8.03 3mawA1 VAL 208 HA 0.01 0.06 0.59 -0.75 4.13 4.03 3mawA1 VAL 208 HB -0.00 0.09 0.16 -0.04 2.12 2.34 3mawA1 VAL 208 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.84 3mawA1 VAL 208 HG23 0.01 0.03 0.03 -0.04 0.95 0.97 3mawA1 GLU 209 H -0.02 0.70 0.10 -0.55 8.60 8.83 3mawA1 GLU 209 HA -0.01 -0.00 0.42 -0.75 4.29 3.94 3mawA1 GLU 209 HB2 -0.02 0.04 0.16 -0.04 2.09 2.23 3mawA1 GLU 209 HB3 -0.05 0.05 0.14 -0.04 1.99 2.09 3mawA1 GLU 209 HG2 -0.05 -0.02 -0.01 -0.04 2.34 2.22 3mawA1 GLU 209 HG3 -0.06 -0.01 -0.05 -0.04 2.34 2.19 3mawA1 LEU 210 H -0.06 0.53 -0.34 -0.55 8.37 7.96 3mawA1 LEU 210 HA -0.19 0.07 0.52 -0.75 4.35 3.99 3mawA1 LEU 210 HB2 -0.16 0.15 0.09 -0.04 1.64 1.68 3mawA1 LEU 210 HB3 -0.13 0.05 0.02 -0.04 1.64 1.54 3mawA1 LEU 210 HG -1.14 -0.02 -0.01 -0.04 1.64 0.42 3mawA1 LEU 210 HD13 -0.55 -0.00 0.06 -0.04 0.93 0.39 3mawA1 LEU 210 HD23 -0.15 -0.00 -0.13 -0.04 0.89 0.57 3mawA1 ASN 211 H -0.00 0.38 -0.15 -0.55 8.53 8.21 3mawA1 ASN 211 HA 0.11 0.04 0.59 -0.75 4.76 4.75 3mawA1 ASN 211 HB2 0.03 0.16 0.29 -0.04 2.88 3.31 3mawA1 ASN 211 HB3 0.05 -0.05 -0.00 -0.04 2.79 2.75 3mawA1 ASN 211 HD21 0.04 -0.07 0.03 -0.04 7.03 7.00 3mawA1 ASN 211 HD22 0.03 0.03 0.05 -0.04 7.74 7.81 3mawA1 LEU 212 H 0.04 0.50 -0.17 -0.55 8.37 8.19 3mawA1 LEU 212 HA 0.05 0.02 0.37 -0.75 4.35 4.04 3mawA1 LEU 212 HB2 0.05 0.17 0.08 -0.04 1.64 1.90 3mawA1 LEU 212 HB3 0.05 -0.05 0.02 -0.04 1.64 1.62 3mawA1 LEU 212 HG 0.02 0.31 0.08 -0.04 1.64 2.01 3mawA1 LEU 212 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.84 3mawA1 LEU 212 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 3mawA1 TYR 213 H 0.15 0.28 -0.50 -0.55 8.29 7.66 3mawA1 TYR 213 HA 0.04 0.05 0.49 -0.75 4.56 4.38 3mawA1 TYR 213 HB2 -0.03 0.06 0.14 -0.04 3.06 3.18 3mawA1 TYR 213 HB3 -0.05 0.16 0.15 -0.04 2.98 3.20 3mawA1 TYR 213 HD2 0.11 0.02 0.02 -0.04 7.15 7.26 3mawA1 TYR 213 HE2 0.11 0.10 0.02 -0.04 6.85 7.04 3mawA1 LEU 214 H 0.22 0.39 -0.06 -0.55 8.37 8.37 3mawA1 LEU 214 HA 0.08 0.06 0.52 -0.75 4.35 4.25 3mawA1 LEU 214 HB2 0.60 0.06 0.15 -0.04 1.64 2.41 3mawA1 LEU 214 HB3 0.20 0.08 0.15 -0.04 1.64 2.03 3mawA1 LEU 214 HG 0.05 -0.02 -0.12 -0.04 1.64 1.51 3mawA1 LEU 214 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.90 3mawA1 LEU 214 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 3mawA1 THR 215 H 0.06 0.51 -0.21 -0.55 8.28 8.09 3mawA1 THR 215 HA 0.01 0.09 0.57 -0.75 4.39 4.31 3mawA1 THR 215 HB 0.03 0.01 0.06 -0.04 4.32 4.37 3mawA1 THR 215 HG23 0.03 0.04 -0.04 -0.04 1.22 1.21 3mawA1 GLU 216 H -0.03 0.19 -0.76 -0.55 8.60 7.45 3mawA1 GLU 216 HA -0.03 0.11 0.77 -0.75 4.29 4.38 3mawA1 GLU 216 HB2 0.02 0.16 0.12 -0.04 2.09 2.35 3mawA1 GLU 216 HB3 -0.08 0.14 0.24 -0.04 1.99 2.25 3mawA1 GLU 216 HG2 -0.04 -0.07 -0.18 -0.04 2.34 2.01 3mawA1 GLU 216 HG3 -0.01 -0.06 0.05 -0.04 2.34 2.28 3mawA1 LEU 217 H -0.14 0.48 0.03 -0.55 8.37 8.20 3mawA1 LEU 217 HA 0.02 0.01 0.56 -0.75 4.35 4.19 3mawA1 LEU 217 HB2 -0.14 0.13 0.18 -0.04 1.64 1.77 3mawA1 LEU 217 HB3 0.00 0.00 -0.06 -0.04 1.64 1.54 3mawA1 LEU 217 HG 0.03 -0.07 -0.03 -0.04 1.64 1.52 3mawA1 LEU 217 HD13 -0.74 0.07 -0.04 -0.04 0.93 0.17 3mawA1 LEU 217 HD23 -0.17 0.02 -0.07 -0.04 0.89 0.63 3mawA1 THR 218 H -0.02 0.43 -0.13 -0.55 8.28 8.01 3mawA1 THR 218 HA 0.01 0.09 0.32 -0.75 4.39 4.06 3mawA1 THR 218 HB -0.01 -0.00 0.10 -0.04 4.32 4.37 3mawA1 THR 218 HG23 -0.01 0.05 0.05 -0.04 1.22 1.26 3mawA1 THR 219 H -0.04 0.04 -1.11 -0.55 8.28 6.62 3mawA1 THR 219 HA -0.04 0.21 0.85 -0.75 4.39 4.65 3mawA1 THR 219 HB -0.06 0.09 0.05 -0.04 4.32 4.36 3mawA1 THR 219 HG23 -0.05 -0.03 -0.01 -0.04 1.22 1.08 3mawA1 VAL 220 H -0.11 0.39 0.10 -0.55 8.24 8.07 3mawA1 VAL 220 HA -0.25 -0.01 0.58 -0.75 4.13 3.69 3mawA1 VAL 220 HB -0.37 0.06 0.15 -0.04 2.12 1.92 3mawA1 VAL 220 HG13 -0.99 -0.05 -0.18 -0.04 0.97 -0.29 3mawA1 VAL 220 HG23 -0.14 0.05 0.05 -0.04 0.95 0.86 3mawA1 PHE 221 H -0.01 0.66 0.06 -0.55 8.34 8.50 3mawA1 PHE 221 HA -0.01 0.16 0.83 -0.75 4.62 4.83 3mawA1 PHE 221 HB2 -0.03 0.10 0.03 -0.04 3.15 3.20 3mawA1 PHE 221 HB3 -0.02 -0.02 0.09 -0.04 3.06 3.07 3mawA1 PHE 221 HD2 -0.02 0.03 -0.05 -0.04 7.28 7.20 3mawA1 PHE 221 HE2 0.01 0.01 -0.09 -0.04 7.38 7.28 3mawA1 PHE 221 HZ 0.03 0.03 -0.11 -0.04 7.32 7.23 3mawA1 GLY 222 H -0.01 0.12 -0.65 -0.55 8.43 7.34 3mawA1 GLY 222 HA2 0.02 0.02 0.36 -0.51 4.01 3.90 3mawA1 GLY 222 HA3 -0.01 0.23 0.18 -0.51 4.01 3.91 3mawA1 PRO 223 HA 0.00 0.05 0.29 -0.51 4.44 4.27 3mawA1 PRO 223 HB2 0.02 0.03 -0.18 -0.04 2.28 2.11 3mawA1 PRO 223 HB3 0.00 0.03 -0.04 -0.04 2.02 1.96 3mawA1 PRO 223 HG2 -0.02 0.10 -0.07 -0.04 2.03 2.01 3mawA1 PRO 223 HG3 -0.02 0.01 0.00 -0.04 2.03 1.99 3mawA1 PRO 223 HD2 -0.01 0.02 -0.25 -0.04 3.68 3.40 3mawA1 PRO 223 HD3 -0.02 0.14 0.00 -0.04 3.65 3.73 3mawA1 GLN 224 H 0.07 0.05 -0.59 -0.55 8.47 7.45 3mawA1 GLN 224 HA 0.02 0.30 0.52 -0.75 4.36 4.45 3mawA1 GLN 224 HB2 0.12 -0.00 -0.00 -0.04 2.15 2.23 3mawA1 GLN 224 HB3 0.04 -0.02 -0.08 -0.04 2.02 1.92 3mawA1 GLN 224 HG2 0.11 -0.12 -0.19 -0.04 2.40 2.16 3mawA1 GLN 224 HG3 0.05 0.22 -0.24 -0.04 2.39 2.39 3mawA1 GLN 224 HE21 0.04 -0.00 -0.33 -0.04 6.97 6.63 3mawA1 GLN 224 HE22 0.05 0.15 -0.12 -0.04 7.69 7.73 3mawA1 ILE 225 H 0.03 0.43 -0.03 -0.55 8.25 8.14 3mawA1 ILE 225 HA -0.04 0.01 0.50 -0.75 4.18 3.90 3mawA1 ILE 225 HB -0.00 0.06 0.11 -0.04 1.89 2.02 3mawA1 ILE 225 HG12 -0.03 -0.08 -0.05 -0.04 1.49 1.29 3mawA1 ILE 225 HG13 0.05 0.30 0.03 -0.04 1.21 1.54 3mawA1 ILE 225 HG23 -0.05 -0.03 -0.05 -0.04 0.93 0.75 3mawA1 ILE 225 HD13 0.01 -0.05 -0.19 -0.04 0.88 0.61 3mawA1 THR 226 H -0.00 0.47 -0.19 -0.55 8.28 8.00 3mawA1 THR 226 HA -0.02 0.05 0.43 -0.75 4.39 4.10 3mawA1 THR 226 HB -0.01 -0.05 0.00 -0.04 4.32 4.22 3mawA1 THR 226 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 3mawA1 SER 227 H -0.01 0.34 -0.47 -0.55 8.46 7.77 3mawA1 SER 227 HA -0.01 0.07 0.68 -0.75 4.49 4.47 3mawA1 SER 227 HB2 -0.01 -0.04 -0.22 -0.04 3.95 3.64 3mawA1 SER 227 HB3 -0.00 0.15 -0.05 -0.04 3.93 3.98 3mawA1 PRO 228 HA -0.01 0.13 0.61 -0.51 4.44 4.66 3mawA1 PRO 228 HB2 -0.00 -0.04 0.05 -0.04 2.28 2.25 3mawA1 PRO 228 HB3 -0.01 0.10 0.06 -0.04 2.02 2.13 3mawA1 PRO 228 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 3mawA1 PRO 228 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 3mawA1 PRO 228 HD2 -0.01 -0.03 0.23 -0.04 3.68 3.84 3mawA1 PRO 228 HD3 -0.01 0.16 0.20 -0.04 3.65 3.96 3mawA1 ALA 229 H -0.00 0.01 0.03 -0.55 8.40 7.90 3mawA1 ALA 229 HA 0.00 0.04 0.38 -0.75 4.34 4.02 3mawA1 ALA 229 HB3 0.00 -0.03 0.10 -0.04 1.41 1.45 3mawA1 LEU 230 H 0.01 0.00 0.11 -0.55 8.37 7.94 3mawA1 LEU 230 HA 0.01 0.18 0.29 -0.75 4.35 4.07 3mawA1 LEU 230 HB2 0.01 -0.04 0.08 -0.04 1.64 1.65 3mawA1 LEU 230 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.52 3mawA1 LEU 230 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 3mawA1 LEU 230 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 3mawA1 LEU 230 HD23 0.01 0.02 -0.16 -0.04 0.89 0.71 3mawA1 THR 231 H 0.01 0.30 0.32 -0.55 8.28 8.36 3mawA1 THR 231 HA 0.00 0.08 0.74 -0.75 4.39 4.46 3mawA1 THR 231 HB 0.00 -0.08 -0.07 -0.04 4.32 4.13 3mawA1 THR 231 HG23 0.00 0.09 -0.25 -0.04 1.22 1.02 3mawA1 GLN 232 H -0.00 0.12 0.10 -0.55 8.47 8.14 3mawA1 GLN 232 HA -0.01 0.07 0.40 -0.75 4.36 4.07 3mawA1 GLN 232 HB2 -0.01 -0.05 0.14 -0.04 2.15 2.19 3mawA1 GLN 232 HB3 -0.01 -0.03 0.17 -0.04 2.02 2.11 3mawA1 GLN 232 HG2 -0.02 0.23 -0.12 -0.04 2.40 2.46 3mawA1 GLN 232 HG3 -0.02 -0.06 0.12 -0.04 2.39 2.39 3mawA1 GLN 232 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 3mawA1 GLN 232 HE22 -0.01 -0.01 0.05 -0.04 7.69 7.67 3mawA1 LEU 233 H -0.00 0.67 0.42 -0.55 8.37 8.91 3mawA1 LEU 233 HA 0.01 0.05 0.33 -0.75 4.35 3.98 3mawA1 LEU 233 HB2 0.00 0.05 0.05 -0.04 1.64 1.70 3mawA1 LEU 233 HB3 0.01 -0.12 0.04 -0.04 1.64 1.53 3mawA1 LEU 233 HG 0.03 0.10 -0.29 -0.04 1.64 1.44 3mawA1 LEU 233 HD13 0.04 -0.03 -0.18 -0.04 0.93 0.72 3mawA1 LEU 233 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 3mawA1 THR 234 H -0.05 0.12 0.21 -0.55 8.28 8.01 3mawA1 THR 234 HA -0.05 0.25 0.90 -0.75 4.39 4.73 3mawA1 THR 234 HB -0.19 -0.09 0.28 -0.04 4.32 4.28 3mawA1 THR 234 HG23 -0.11 -0.08 0.13 -0.04 1.22 1.12 3mawA1 ILE 235 H -0.05 0.26 0.17 -0.55 8.25 8.08 3mawA1 ILE 235 HA -0.00 0.09 0.35 -0.75 4.18 3.87 3mawA1 ILE 235 HB -0.05 -0.01 0.08 -0.04 1.89 1.87 3mawA1 ILE 235 HG12 -0.02 0.04 0.07 -0.04 1.49 1.54 3mawA1 ILE 235 HG13 -0.04 -0.01 0.19 -0.04 1.21 1.31 3mawA1 ILE 235 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.88 3mawA1 ILE 235 HD13 -0.04 0.02 0.04 -0.04 0.88 0.86 3mawA1 GLN 236 H -0.08 0.15 -0.13 -0.55 8.47 7.86 3mawA1 GLN 236 HA -0.01 0.07 0.42 -0.75 4.36 4.08 3mawA1 GLN 236 HB2 -0.16 0.01 0.09 -0.04 2.15 2.05 3mawA1 GLN 236 HB3 -0.11 0.06 -0.02 -0.04 2.02 1.91 3mawA1 GLN 236 HG2 -0.09 0.08 0.01 -0.04 2.40 2.36 3mawA1 GLN 236 HG3 -0.11 0.01 0.02 -0.04 2.39 2.28 3mawA1 GLN 236 HE21 -0.08 0.02 0.01 -0.04 6.97 6.88 3mawA1 GLN 236 HE22 -0.11 0.03 -0.01 -0.04 7.69 7.56 3mawA1 ALA 237 H -0.17 0.11 -0.23 -0.55 8.40 7.56 3mawA1 ALA 237 HA -0.15 0.05 0.37 -0.75 4.34 3.86 3mawA1 ALA 237 HB3 -0.15 0.07 0.11 -0.04 1.41 1.39 3mawA1 LEU 238 H 0.01 0.57 -0.16 -0.55 8.37 8.25 3mawA1 LEU 238 HA 0.05 0.07 0.48 -0.75 4.35 4.19 3mawA1 LEU 238 HB2 0.02 0.03 -0.01 -0.04 1.64 1.64 3mawA1 LEU 238 HB3 0.04 0.07 0.09 -0.04 1.64 1.79 3mawA1 LEU 238 HG 0.04 -0.05 -0.22 -0.04 1.64 1.37 3mawA1 LEU 238 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 3mawA1 LEU 238 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.78 3mawA1 TYR 239 H 0.15 0.77 0.00 -0.55 8.29 8.66 3mawA1 TYR 239 HA 0.01 -0.02 0.37 -0.75 4.56 4.16 3mawA1 TYR 239 HB2 -0.01 0.04 0.09 -0.04 3.06 3.14 3mawA1 TYR 239 HB3 -0.01 0.07 0.15 -0.04 2.98 3.15 3mawA1 TYR 239 HD2 0.01 0.02 -0.09 -0.04 7.15 7.04 3mawA1 TYR 239 HE2 0.01 0.00 -0.00 -0.04 6.85 6.82 3mawA1 ASN 240 H 0.13 0.62 -0.25 -0.55 8.53 8.48 3mawA1 ASN 240 HA 0.04 0.01 0.46 -0.75 4.76 4.52 3mawA1 ASN 240 HB2 0.14 -0.01 0.06 -0.04 2.88 3.02 3mawA1 ASN 240 HB3 0.14 0.13 0.07 -0.04 2.79 3.09 3mawA1 ASN 240 HD21 0.09 0.00 0.02 -0.04 7.03 7.09 3mawA1 ASN 240 HD22 0.09 -0.03 0.05 -0.04 7.74 7.80 3mawA1 LEU 241 H 0.06 0.29 -0.36 -0.55 8.37 7.81 3mawA1 LEU 241 HA 0.04 0.03 0.42 -0.75 4.35 4.09 3mawA1 LEU 241 HB2 0.07 0.06 0.12 -0.04 1.64 1.84 3mawA1 LEU 241 HB3 0.04 0.13 0.17 -0.04 1.64 1.94 3mawA1 LEU 241 HG 0.03 0.02 -0.23 -0.04 1.64 1.42 3mawA1 LEU 241 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 3mawA1 LEU 241 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.76 3mawA1 ALA 242 H -0.03 0.48 -0.17 -0.55 8.40 8.14 3mawA1 ALA 242 HA 0.01 0.10 0.44 -0.75 4.34 4.14 3mawA1 ALA 242 HB3 -0.04 0.03 -0.04 -0.04 1.41 1.32 3mawA1 GLY 243 H -0.07 0.29 -0.95 -0.55 8.43 7.15 3mawA1 GLY 243 HA2 -0.06 0.10 0.28 -0.51 4.01 3.81 3mawA1 GLY 243 HA3 -0.06 0.03 0.37 -0.51 4.01 3.83 3mawA1 GLY 244 H -0.39 0.38 -0.37 -0.55 8.43 7.50 3mawA1 GLY 244 HA2 -1.08 -0.02 0.30 -0.51 4.01 2.70 3mawA1 GLY 244 HA3 -0.25 0.15 0.72 -0.51 4.01 4.12 3mawA1 ASN 245 H -0.12 0.38 -0.43 -0.55 8.53 7.82 3mawA1 ASN 245 HA -0.03 -0.04 0.47 -0.75 4.76 4.40 3mawA1 ASN 245 HB2 -0.06 0.07 0.11 -0.04 2.88 2.96 3mawA1 ASN 245 HB3 -0.05 0.15 0.19 -0.04 2.79 3.04 3mawA1 ASN 245 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.97 3mawA1 ASN 245 HD22 -0.16 0.10 0.02 -0.04 7.74 7.66 3mawA1 MET 246 H -0.00 0.23 0.36 -0.55 8.47 8.51 3mawA1 MET 246 HA 0.01 0.15 0.50 -0.75 4.52 4.43 3mawA1 MET 246 HB2 0.05 0.16 0.12 -0.04 2.15 2.43 3mawA1 MET 246 HB3 0.06 -0.05 0.13 -0.04 2.03 2.13 3mawA1 MET 246 HG2 0.08 0.01 -0.02 -0.04 2.63 2.65 3mawA1 MET 246 HG3 0.04 -0.06 -0.10 -0.04 2.56 2.40 3mawA1 MET 246 HE3 0.11 0.01 -0.08 -0.04 2.10 2.10 3mawA1 ASP 247 H 0.05 0.12 0.09 -0.55 8.40 8.11 3mawA1 ASP 247 HA 0.03 0.07 0.35 -0.75 4.63 4.33 3mawA1 ASP 247 HB2 0.05 0.01 0.06 -0.04 2.71 2.79 3mawA1 ASP 247 HB3 0.04 0.06 0.05 -0.04 2.70 2.80 3mawA1 TYR 248 H 0.15 0.07 -0.64 -0.55 8.29 7.31 3mawA1 TYR 248 HA -0.00 0.11 0.57 -0.75 4.56 4.48 3mawA1 TYR 248 HB2 -0.01 -0.05 0.01 -0.04 3.06 2.97 3mawA1 TYR 248 HB3 -0.02 0.16 0.02 -0.04 2.98 3.10 3mawA1 TYR 248 HD2 -0.01 0.02 -0.11 -0.04 7.15 7.01 3mawA1 TYR 248 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.79 3mawA1 LEU 249 H 0.12 0.24 -0.07 -0.55 8.37 8.10 3mawA1 LEU 249 HA -0.01 0.08 0.39 -0.75 4.35 4.07 3mawA1 LEU 249 HB2 0.06 0.07 0.15 -0.04 1.64 1.88 3mawA1 LEU 249 HB3 0.03 0.04 0.20 -0.04 1.64 1.87 3mawA1 LEU 249 HG 0.00 -0.01 -0.28 -0.04 1.64 1.31 3mawA1 LEU 249 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 3mawA1 LEU 249 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 3mawA1 LEU 250 H -0.00 0.47 -0.11 -0.55 8.37 8.19 3mawA1 LEU 250 HA -0.02 0.05 0.35 -0.75 4.35 3.98 3mawA1 LEU 250 HB2 -0.00 0.01 0.03 -0.04 1.64 1.64 3mawA1 LEU 250 HB3 0.00 0.24 -0.01 -0.04 1.64 1.83 3mawA1 LEU 250 HG 0.02 0.10 -0.02 -0.04 1.64 1.70 3mawA1 LEU 250 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 3mawA1 LEU 250 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 3mawA1 THR 251 H -0.07 0.29 -0.34 -0.55 8.28 7.61 3mawA1 THR 251 HA -0.05 -0.01 0.40 -0.75 4.39 3.98 3mawA1 THR 251 HB -0.19 0.14 0.15 -0.04 4.32 4.38 3mawA1 THR 251 HG23 -0.07 -0.02 -0.05 -0.04 1.22 1.04 3mawA1 LYS 252 H -0.21 0.41 -0.26 -0.55 8.42 7.80 3mawA1 LYS 252 HA -0.14 0.02 0.44 -0.75 4.32 3.88 3mawA1 LEU 253 H -0.06 0.24 -0.42 -0.55 8.37 7.59 3mawA1 LEU 253 HA -0.02 0.15 0.84 -0.75 4.35 4.56 3mawA1 LEU 253 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.59 3mawA1 LEU 253 HB3 -0.02 0.11 0.19 -0.04 1.64 1.89 3mawA1 LEU 253 HG -0.03 0.15 -0.05 -0.04 1.64 1.67 3mawA1 LEU 253 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 3mawA1 LEU 253 HD23 -0.01 0.05 -0.20 -0.04 0.89 0.69 3mawA1 GLY 254 H -0.03 0.22 -0.09 -0.55 8.43 7.98 3mawA1 GLY 254 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 3mawA1 GLY 254 HA3 0.01 0.27 0.69 -0.51 4.01 4.47 3mawA1 VAL 255 H -0.00 0.56 0.06 -0.55 8.24 8.31 3mawA1 VAL 255 HA 0.04 0.14 0.89 -0.75 4.13 4.45 3mawA1 VAL 255 HB 0.00 -0.08 0.02 -0.04 2.12 2.02 3mawA1 VAL 255 HG13 0.04 0.04 -0.21 -0.04 0.97 0.80 3mawA1 VAL 255 HG23 -0.00 0.02 -0.27 -0.04 0.95 0.66 3mawA1 GLY 256 H 0.04 0.13 0.01 -0.55 8.43 8.06 3mawA1 GLY 256 HA2 0.02 0.15 0.47 -0.51 4.01 4.13 3mawA1 GLY 256 HA3 0.02 0.02 0.22 -0.51 4.01 3.77 3mawA1 ASN 257 H 0.02 0.17 0.12 -0.55 8.53 8.29 3mawA1 ASN 257 HA 0.02 0.12 0.45 -0.75 4.76 4.60 3mawA1 ASN 257 HB2 0.02 0.03 0.05 -0.04 2.88 2.94 3mawA1 ASN 257 HB3 0.02 0.05 0.13 -0.04 2.79 2.95 3mawA1 ASN 257 HD21 0.02 0.04 0.02 -0.04 7.03 7.06 3mawA1 ASN 257 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 3mawA1 ASN 258 H 0.02 0.13 -0.11 -0.55 8.53 8.02 3mawA1 ASN 258 HA 0.02 0.12 0.57 -0.75 4.76 4.72 3mawA1 ASN 258 HB2 0.02 0.02 0.11 -0.04 2.88 2.98 3mawA1 ASN 258 HB3 0.02 0.06 0.19 -0.04 2.79 3.01 3mawA1 ASN 258 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 3mawA1 ASN 258 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 3mawA1 GLN 259 H 0.03 0.30 -0.67 -0.55 8.47 7.59 3mawA1 GLN 259 HA 0.05 0.13 0.62 -0.75 4.36 4.41 3mawA1 GLN 259 HB2 0.05 -0.00 -0.36 -0.04 2.15 1.79 3mawA1 GLN 259 HB3 0.06 0.13 -0.14 -0.04 2.02 2.03 3mawA1 GLN 259 HG2 0.20 -0.03 0.03 -0.04 2.40 2.56 3mawA1 GLN 259 HG3 0.09 0.03 0.01 -0.04 2.39 2.47 3mawA1 GLN 259 HE21 0.14 0.05 -0.10 -0.04 6.97 7.02 3mawA1 GLN 259 HE22 0.12 -0.02 -0.12 -0.04 7.69 7.62 3mawA1 LEU 260 H 0.03 0.23 0.12 -0.55 8.37 8.21 3mawA1 LEU 260 HA 0.02 0.15 0.49 -0.75 4.35 4.26 3mawA1 LEU 260 HB2 0.02 0.10 0.12 -0.04 1.64 1.84 3mawA1 LEU 260 HB3 0.02 0.02 0.16 -0.04 1.64 1.80 3mawA1 LEU 260 HG 0.02 -0.02 -0.21 -0.04 1.64 1.38 3mawA1 LEU 260 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 3mawA1 LEU 260 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 3mawA1 SER 261 H 0.03 0.12 -0.07 -0.55 8.46 7.99 3mawA1 SER 261 HA 0.01 0.10 0.35 -0.75 4.49 4.20 3mawA1 SER 261 HB2 0.01 0.07 -0.00 -0.04 3.95 3.99 3mawA1 SER 261 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 3mawA1 SER 262 H 0.06 0.07 -0.47 -0.55 8.46 7.57 3mawA1 SER 262 HA 0.06 0.15 0.52 -0.75 4.49 4.46 3mawA1 SER 262 HB2 0.12 0.05 -0.01 -0.04 3.95 4.06 3mawA1 SER 262 HB3 0.05 -0.09 -0.00 -0.04 3.93 3.84 3mawA1 LEU 263 H 0.07 0.20 -0.30 -0.55 8.37 7.80 3mawA1 LEU 263 HA -0.21 0.06 0.30 -0.75 4.35 3.74 3mawA1 LEU 263 HB2 -0.00 0.09 0.07 -0.04 1.64 1.76 3mawA1 LEU 263 HB3 -0.02 -0.00 0.17 -0.04 1.64 1.76 3mawA1 LEU 263 HG -0.11 -0.02 -0.29 -0.04 1.64 1.18 3mawA1 LEU 263 HD13 -0.35 0.01 -0.07 -0.04 0.93 0.48 3mawA1 LEU 263 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.70 3mawA1 ILE 264 H -0.01 0.50 -0.14 -0.55 8.25 8.06 3mawA1 ILE 264 HA -0.04 0.04 0.52 -0.75 4.18 3.95 3mawA1 ILE 264 HB -0.01 -0.03 0.05 -0.04 1.89 1.85 3mawA1 ILE 264 HG12 -0.01 -0.07 -0.05 -0.04 1.49 1.32 3mawA1 ILE 264 HG13 -0.02 0.02 -0.16 -0.04 1.21 1.02 3mawA1 ILE 264 HG23 -0.00 0.05 0.01 -0.04 0.93 0.95 3mawA1 ILE 264 HD13 -0.02 0.03 0.03 -0.04 0.88 0.87 3mawA1 GLY 265 H 0.00 0.24 -0.37 -0.55 8.43 7.76 3mawA1 GLY 265 HA2 -0.01 0.08 0.54 -0.51 4.01 4.11 3mawA1 GLY 265 HA3 0.01 0.02 0.39 -0.51 4.01 3.91 3mawA1 SER 266 H -0.04 0.09 -0.64 -0.55 8.46 7.33 3mawA1 SER 266 HA 0.01 0.21 0.77 -0.75 4.49 4.72 3mawA1 SER 266 HB2 -0.03 -0.03 0.02 -0.04 3.95 3.87 3mawA1 SER 266 HB3 0.06 0.17 -0.16 -0.04 3.93 3.95 3mawA1 GLY 267 H -0.04 0.16 0.12 -0.55 8.43 8.13 3mawA1 GLY 267 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 3mawA1 GLY 267 HA3 -0.03 0.15 0.45 -0.51 4.01 4.07 3mawA1 LEU 268 H -0.11 0.09 -0.18 -0.55 8.37 7.62 3mawA1 LEU 268 HA -0.07 0.19 0.69 -0.75 4.35 4.41 3mawA1 LEU 268 HB2 -0.25 0.05 -0.02 -0.04 1.64 1.39 3mawA1 LEU 268 HB3 -0.17 -0.03 0.03 -0.04 1.64 1.43 3mawA1 LEU 268 HG -0.28 0.04 -0.24 -0.04 1.64 1.12 3mawA1 LEU 268 HD13 -0.78 -0.01 -0.11 -0.04 0.93 -0.01 3mawA1 LEU 268 HD23 -0.25 0.02 -0.14 -0.04 0.89 0.48 3mawA1 ILE 269 H -0.06 -0.01 -0.10 -0.55 8.25 7.52 3mawA1 ILE 269 HA -0.03 0.37 0.94 -0.75 4.18 4.71 3mawA1 ILE 269 HB -0.03 -0.04 0.25 -0.04 1.89 2.02 3mawA1 ILE 269 HG12 -0.08 -0.00 -0.03 -0.04 1.49 1.33 3mawA1 ILE 269 HG13 -0.05 -0.08 -0.09 -0.04 1.21 0.95 3mawA1 ILE 269 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3mawA1 ILE 269 HD13 -0.06 0.04 -0.13 -0.04 0.88 0.69 3mawA1 THR 270 H -0.00 0.42 -0.17 -0.55 8.28 7.97 3mawA1 THR 270 HA 0.00 0.19 0.66 -0.75 4.39 4.48 3mawA1 THR 270 HB 0.01 -0.09 -0.03 -0.04 4.32 4.17 3mawA1 THR 270 HG23 -0.00 -0.01 -0.31 -0.04 1.22 0.86 3mawA1 GLY 271 H 0.02 0.31 0.31 -0.55 8.43 8.53 3mawA1 GLY 271 HA2 0.03 0.30 0.74 -0.51 4.01 4.56 3mawA1 GLY 271 HA3 0.04 -0.08 0.26 -0.51 4.01 3.73 3mawA1 ASN 272 H 0.02 0.43 0.25 -0.55 8.53 8.68 3mawA1 ASN 272 HA 0.02 0.30 0.78 -0.75 4.76 5.10 3mawA1 ASN 272 HB2 0.01 0.39 0.09 -0.04 2.88 3.33 3mawA1 ASN 272 HB3 0.01 -0.08 -0.33 -0.04 2.79 2.35 3mawA1 ASN 272 HD21 0.01 -0.10 -0.02 -0.04 7.03 6.88 3mawA1 ASN 272 HD22 0.01 0.15 -0.04 -0.04 7.74 7.83 3mawA1 PRO 273 HA -0.00 0.06 0.62 -0.51 4.44 4.61 3mawA1 PRO 273 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 3mawA1 PRO 273 HB3 -0.01 -0.10 0.02 -0.04 2.02 1.89 3mawA1 PRO 273 HG2 -0.02 0.22 0.10 -0.04 2.03 2.29 3mawA1 PRO 273 HG3 -0.01 -0.12 -0.00 -0.04 2.03 1.86 3mawA1 PRO 273 HD2 0.00 0.37 0.39 -0.04 3.68 4.40 3mawA1 PRO 273 HD3 0.01 0.09 0.26 -0.04 3.65 3.96 3mawA1 ILE 274 H 0.01 0.46 0.39 -0.55 8.25 8.56 3mawA1 ILE 274 HA 0.01 0.25 0.99 -0.75 4.18 4.68 3mawA1 ILE 274 HB 0.01 -0.04 -0.02 -0.04 1.89 1.81 3mawA1 ILE 274 HG12 0.01 0.07 -0.28 -0.04 1.49 1.25 3mawA1 ILE 274 HG13 0.01 -0.05 -0.05 -0.04 1.21 1.08 3mawA1 ILE 274 HG23 0.01 0.04 -0.10 -0.04 0.93 0.84 3mawA1 ILE 274 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.65 3mawA1 LEU 275 H 0.03 0.20 0.25 -0.55 8.37 8.30 3mawA1 LEU 275 HA 0.04 0.17 0.79 -0.75 4.35 4.60 3mawA1 LEU 275 HB2 0.01 0.07 -0.22 -0.04 1.64 1.46 3mawA1 LEU 275 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 3mawA1 LEU 275 HG 0.00 0.05 0.03 -0.04 1.64 1.68 3mawA1 LEU 275 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 3mawA1 LEU 275 HD23 -0.02 -0.01 -0.31 -0.04 0.89 0.51 3mawA1 TYR 276 H 0.11 0.27 0.12 -0.55 8.29 8.24 3mawA1 TYR 276 HA -0.02 0.30 1.03 -0.75 4.56 5.11 3mawA1 TYR 276 HB2 -0.02 0.03 -0.07 -0.04 3.06 2.96 3mawA1 TYR 276 HB3 -0.02 0.02 0.03 -0.04 2.98 2.98 3mawA1 TYR 276 HD2 -0.02 -0.01 -0.15 -0.04 7.15 6.93 3mawA1 TYR 276 HE2 -0.02 0.00 -0.19 -0.04 6.85 6.60 3mawA1 ASP 277 H -0.27 0.42 0.15 -0.55 8.40 8.16 3mawA1 ASP 277 HA -0.32 0.19 0.91 -0.75 4.63 4.65 3mawA1 ASP 277 HB2 -0.13 0.14 0.04 -0.04 2.71 2.72 3mawA1 ASP 277 HB3 -0.16 -0.09 0.17 -0.04 2.70 2.58 3mawA1 SER 278 H -0.35 0.23 0.16 -0.55 8.46 7.96 3mawA1 SER 278 HA -0.34 0.12 0.37 -0.75 4.49 3.89 3mawA1 SER 278 HB2 -0.02 0.05 0.05 -0.04 3.95 3.99 3mawA1 SER 278 HB3 -0.07 0.06 0.09 -0.04 3.93 3.96 3mawA1 GLN 279 H -0.13 0.01 -0.10 -0.55 8.47 7.70 3mawA1 GLN 279 HA -0.04 0.16 0.44 -0.75 4.36 4.17 3mawA1 GLN 279 HB2 -0.04 0.02 0.08 -0.04 2.15 2.17 3mawA1 GLN 279 HB3 -0.06 -0.11 0.13 -0.04 2.02 1.94 3mawA1 GLN 279 HG2 -0.03 0.05 -0.29 -0.04 2.40 2.09 3mawA1 GLN 279 HG3 -0.02 0.03 -0.03 -0.04 2.39 2.33 3mawA1 GLN 279 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.90 3mawA1 GLN 279 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 3mawA1 THR 280 H -0.08 0.01 -0.05 -0.55 8.28 7.61 3mawA1 THR 280 HA -0.02 0.13 0.33 -0.75 4.39 4.08 3mawA1 THR 280 HB -0.05 -0.06 -0.02 -0.04 4.32 4.15 3mawA1 THR 280 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 3mawA1 GLN 281 H -0.10 0.10 -0.68 -0.55 8.47 7.25 3mawA1 GLN 281 HA 0.01 0.12 0.25 -0.75 4.36 3.98 3mawA1 GLN 281 HB2 0.05 0.21 0.14 -0.04 2.15 2.51 3mawA1 GLN 281 HB3 0.08 -0.12 0.19 -0.04 2.02 2.13 3mawA1 GLN 281 HG2 0.01 0.20 -0.22 -0.04 2.40 2.35 3mawA1 GLN 281 HG3 0.05 -0.05 -0.04 -0.04 2.39 2.30 3mawA1 GLN 281 HE21 0.06 -0.16 -0.06 -0.04 6.97 6.77 3mawA1 GLN 281 HE22 0.02 0.06 0.08 -0.04 7.69 7.81 3mawA1 LEU 282 H -0.08 0.12 0.01 -0.55 8.37 7.88 3mawA1 LEU 282 HA 0.03 0.27 1.03 -0.75 4.35 4.93 3mawA1 LEU 282 HB2 -0.01 0.00 -0.20 -0.04 1.64 1.39 3mawA1 LEU 282 HB3 -0.03 -0.11 0.09 -0.04 1.64 1.54 3mawA1 LEU 282 HG -0.01 0.04 -0.25 -0.04 1.64 1.39 3mawA1 LEU 282 HD13 0.01 0.11 -0.16 -0.04 0.93 0.84 3mawA1 LEU 282 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 3mawA1 LEU 283 H 0.03 0.45 0.25 -0.55 8.37 8.55 3mawA1 LEU 283 HA 0.12 0.10 0.81 -0.75 4.35 4.63 3mawA1 LEU 283 HB2 0.06 -0.01 0.01 -0.04 1.64 1.65 3mawA1 LEU 283 HB3 -0.08 -0.04 0.11 -0.04 1.64 1.60 3mawA1 LEU 283 HG -0.08 -0.00 -0.30 -0.04 1.64 1.22 3mawA1 LEU 283 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 3mawA1 LEU 283 HD23 -0.10 0.01 -0.12 -0.04 0.89 0.64 3mawA1 GLY 284 H 0.03 0.36 0.32 -0.55 8.43 8.59 3mawA1 GLY 284 HA2 -0.03 0.20 1.05 -0.51 4.01 4.72 3mawA1 GLY 284 HA3 -0.00 0.01 0.39 -0.51 4.01 3.90 3mawA1 ILE 285 H -0.03 0.62 0.24 -0.55 8.25 8.52 3mawA1 ILE 285 HA -0.00 0.18 0.97 -0.75 4.18 4.58 3mawA1 ILE 285 HB -0.01 -0.05 0.02 -0.04 1.89 1.81 3mawA1 ILE 285 HG12 -0.04 0.08 -0.29 -0.04 1.49 1.21 3mawA1 ILE 285 HG13 -0.12 -0.06 -0.37 -0.04 1.21 0.61 3mawA1 ILE 285 HG23 0.04 0.00 -0.37 -0.04 0.93 0.57 3mawA1 ILE 285 HD13 -0.08 -0.00 -0.15 -0.04 0.88 0.62 3mawA1 GLN 286 H 0.01 0.81 0.23 -0.55 8.47 8.97 3mawA1 GLN 286 HA 0.02 0.21 1.04 -0.75 4.36 4.87 3mawA1 GLN 286 HB2 0.01 -0.05 0.07 -0.04 2.15 2.13 3mawA1 GLN 286 HB3 0.01 0.08 0.22 -0.04 2.02 2.29 3mawA1 GLN 286 HG2 0.02 0.03 -0.22 -0.04 2.40 2.18 3mawA1 GLN 286 HG3 0.01 0.04 0.08 -0.04 2.39 2.48 3mawA1 GLN 286 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 3mawA1 GLN 286 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 3mawA1 VAL 287 H 0.02 0.56 0.18 -0.55 8.24 8.45 3mawA1 VAL 287 HA 0.03 0.23 0.88 -0.75 4.13 4.51 3mawA1 VAL 287 HB 0.03 -0.16 -0.02 -0.04 2.12 1.93 3mawA1 VAL 287 HG13 0.03 0.03 -0.20 -0.04 0.97 0.79 3mawA1 VAL 287 HG23 0.06 -0.01 -0.18 -0.04 0.95 0.77 3mawA1 THR 288 H 0.02 0.61 0.26 -0.55 8.28 8.61 3mawA1 THR 288 HA 0.02 0.28 1.04 -0.75 4.39 4.98 3mawA1 THR 288 HB 0.02 0.01 0.00 -0.04 4.32 4.31 3mawA1 THR 288 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.97 3mawA1 LEU 289 H 0.01 0.88 0.32 -0.55 8.37 9.04 3mawA1 LEU 289 HA -0.01 0.25 0.99 -0.75 4.35 4.82 3mawA1 LEU 289 HB2 0.00 -0.03 -0.04 -0.04 1.64 1.53 3mawA1 LEU 289 HB3 -0.01 0.05 0.02 -0.04 1.64 1.66 3mawA1 LEU 289 HG 0.01 -0.06 -0.32 -0.04 1.64 1.24 3mawA1 LEU 289 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 3mawA1 LEU 289 HD23 0.00 0.04 -0.16 -0.04 0.89 0.73 3mawA1 PRO 290 HA 0.06 0.20 0.69 -0.51 4.44 4.89 3mawA1 PRO 290 HB2 0.04 -0.04 -0.16 -0.04 2.28 2.08 3mawA1 PRO 290 HB3 0.04 0.02 -0.08 -0.04 2.02 1.96 3mawA1 PRO 290 HG2 -0.11 -0.01 -0.05 -0.04 2.03 1.82 3mawA1 PRO 290 HG3 -0.18 -0.01 -0.07 -0.04 2.03 1.73 3mawA1 PRO 290 HD2 -0.05 0.02 0.15 -0.04 3.68 3.76 3mawA1 PRO 290 HD3 -0.05 0.43 0.11 -0.04 3.65 4.10 3mawA1 SER 291 H 0.06 0.45 0.34 -0.55 8.46 8.77 3mawA1 SER 291 HA 0.02 0.26 1.03 -0.75 4.49 5.04 3mawA1 SER 291 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 3mawA1 SER 291 HB3 0.02 -0.09 0.24 -0.04 3.93 4.07 3mawA1 VAL 292 H 0.04 0.51 0.17 -0.55 8.24 8.41 3mawA1 VAL 292 HA 0.13 0.36 0.98 -0.75 4.13 4.85 3mawA1 VAL 292 HB 0.10 -0.10 -0.17 -0.04 2.12 1.91 3mawA1 VAL 292 HG13 0.07 0.06 -0.14 -0.04 0.97 0.92 3mawA1 VAL 292 HG23 0.26 -0.05 -0.27 -0.04 0.95 0.85 3mawA1 GLY 293 H 0.09 0.56 0.34 -0.55 8.43 8.88 3mawA1 GLY 293 HA2 0.04 0.16 1.01 -0.51 4.01 4.70 3mawA1 GLY 293 HA3 0.03 0.01 0.40 -0.51 4.01 3.94 3mawA1 ASN 294 H 0.04 0.19 0.11 -0.55 8.53 8.33 3mawA1 ASN 294 HA 0.04 0.07 0.49 -0.75 4.76 4.61 3mawA1 ASN 294 HB2 0.04 0.02 0.10 -0.04 2.88 2.99 3mawA1 ASN 294 HB3 0.02 -0.03 0.08 -0.04 2.79 2.82 3mawA1 ASN 294 HD21 0.01 -0.01 -0.10 -0.04 7.03 6.89 3mawA1 ASN 294 HD22 0.02 -0.03 -0.07 -0.04 7.74 7.61 3mawA1 LEU 295 H 0.01 0.51 0.34 -0.55 8.37 8.68 3mawA1 LEU 295 HA 0.01 0.12 1.02 -0.75 4.35 4.74 3mawA1 LEU 295 HB2 0.01 0.02 0.21 -0.04 1.64 1.83 3mawA1 LEU 295 HB3 0.00 -0.00 0.06 -0.04 1.64 1.66 3mawA1 LEU 295 HG 0.02 0.08 -0.14 -0.04 1.64 1.56 3mawA1 LEU 295 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.74 3mawA1 LEU 295 HD23 0.01 0.04 -0.06 -0.04 0.89 0.83 3mawA1 ASN 296 H 0.01 0.16 0.11 -0.55 8.53 8.26 3mawA1 ASN 296 HA 0.00 0.15 0.68 -0.75 4.76 4.84 3mawA1 ASN 296 HB2 0.00 0.03 0.08 -0.04 2.88 2.95 3mawA1 ASN 296 HB3 0.00 -0.04 0.11 -0.04 2.79 2.83 3mawA1 ASN 296 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 3mawA1 ASN 296 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 3mawA1 ASN 297 H 0.00 0.14 0.14 -0.55 8.53 8.27 3mawA1 ASN 297 HA 0.00 0.01 0.37 -0.75 4.76 4.39 3mawA1 ASN 297 HB2 0.00 -0.06 -0.14 -0.04 2.88 2.64 3mawA1 ASN 297 HB3 0.00 0.21 0.13 -0.04 2.79 3.10 3mawA1 ASN 297 HD21 0.01 -0.06 0.05 -0.04 7.03 6.98 3mawA1 ASN 297 HD22 0.00 0.06 -0.01 -0.04 7.74 7.75 3mawA1 MET 298 H 0.00 0.12 -1.13 -0.55 8.47 6.92 3mawA1 MET 298 HA 0.00 0.56 1.07 -0.75 4.52 5.40 3mawA1 MET 298 HB2 -0.00 -0.00 -0.10 -0.04 2.15 2.01 3mawA1 MET 298 HB3 -0.00 0.04 -0.03 -0.04 2.03 2.00 3mawA1 MET 298 HG2 -0.00 -0.08 -0.32 -0.04 2.63 2.18 3mawA1 MET 298 HG3 -0.00 -0.03 -0.20 -0.04 2.56 2.29 3mawA1 MET 298 HE3 -0.01 -0.00 -0.17 -0.04 2.10 1.87 3mawA1 ARG 299 H 0.00 0.31 0.18 -0.55 8.46 8.40 3mawA1 ARG 299 HA 0.00 0.11 1.00 -0.75 4.34 4.69 3mawA1 ARG 299 HB2 0.01 -0.02 0.03 -0.04 1.90 1.87 3mawA1 ARG 299 HB3 0.01 0.13 -0.08 -0.04 1.80 1.82 3mawA1 ARG 299 HG2 0.00 0.05 -0.14 -0.04 1.67 1.55 3mawA1 ARG 299 HG3 0.00 -0.11 -0.44 -0.04 1.67 1.08 3mawA1 ARG 299 HD2 0.00 -0.07 -0.10 -0.04 3.22 3.02 3mawA1 ARG 299 HD3 0.01 0.02 -0.11 -0.04 3.22 3.10 3mawA1 ALA 300 H 0.00 0.24 0.14 -0.55 8.40 8.24 3mawA1 ALA 300 HA -0.04 0.26 0.73 -0.75 4.34 4.53 3mawA1 ALA 300 HB3 -0.06 -0.03 -0.06 -0.04 1.41 1.23 3mawA1 THR 301 H -0.08 0.64 0.40 -0.55 8.28 8.68 3mawA1 THR 301 HA 0.07 0.24 1.02 -0.75 4.39 4.97 3mawA1 THR 301 HB -0.01 -0.06 0.10 -0.04 4.32 4.30 3mawA1 THR 301 HG23 0.03 0.04 -0.14 -0.04 1.22 1.11 3mawA1 TYR 302 H 0.30 0.36 0.21 -0.55 8.29 8.61 3mawA1 TYR 302 HA 0.01 0.32 0.96 -0.75 4.56 5.10 3mawA1 TYR 302 HB2 0.00 -0.22 0.25 -0.04 3.06 3.05 3mawA1 TYR 302 HB3 0.01 0.08 0.05 -0.04 2.98 3.08 3mawA1 TYR 302 HD2 0.00 0.02 -0.11 -0.04 7.15 7.02 3mawA1 TYR 302 HE2 0.00 -0.00 -0.14 -0.04 6.85 6.67 3mawA1 LEU 303 H 0.05 0.83 0.40 -0.55 8.37 9.10 3mawA1 LEU 303 HA 0.05 0.16 1.09 -0.75 4.35 4.89 3mawA1 LEU 303 HB2 0.01 0.17 0.00 -0.04 1.64 1.77 3mawA1 LEU 303 HB3 0.01 0.00 -0.13 -0.04 1.64 1.48 3mawA1 LEU 303 HG 0.01 -0.03 -0.47 -0.04 1.64 1.10 3mawA1 LEU 303 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.65 3mawA1 LEU 303 HD23 0.02 0.02 -0.23 -0.04 0.89 0.65 3mawA1 GLU 304 H 0.04 0.47 0.31 -0.55 8.60 8.87 3mawA1 GLU 304 HA 0.03 0.19 0.85 -0.75 4.29 4.60 3mawA1 GLU 304 HB2 0.03 -0.00 0.03 -0.04 2.09 2.10 3mawA1 GLU 304 HB3 0.02 0.02 0.08 -0.04 1.99 2.08 3mawA1 GLU 304 HG2 0.04 0.04 0.06 -0.04 2.34 2.44 3mawA1 GLU 304 HG3 0.06 -0.06 -0.31 -0.04 2.34 1.98 3mawA1 THR 305 H 0.02 0.21 0.20 -0.55 8.28 8.16 3mawA1 THR 305 HA 0.02 0.36 1.11 -0.75 4.39 5.13 3mawA1 THR 305 HB 0.02 -0.02 0.04 -0.04 4.32 4.32 3mawA1 THR 305 HG23 0.04 0.09 0.01 -0.04 1.22 1.32 3mawA1 LEU 306 H 0.03 0.45 0.26 -0.55 8.37 8.56 3mawA1 LEU 306 HA 0.01 0.21 0.87 -0.75 4.35 4.69 3mawA1 LEU 306 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.56 3mawA1 LEU 306 HB3 0.02 -0.06 0.08 -0.04 1.64 1.65 3mawA1 LEU 306 HG 0.03 -0.04 -0.34 -0.04 1.64 1.24 3mawA1 LEU 306 HD13 0.05 0.03 -0.21 -0.04 0.93 0.75 3mawA1 LEU 306 HD23 0.01 0.01 -0.23 -0.04 0.89 0.63 3mawA1 SER 307 H 0.02 0.14 0.12 -0.55 8.46 8.20 3mawA1 SER 307 HA 0.04 0.25 0.73 -0.75 4.49 4.75 3mawA1 SER 307 HB2 0.07 -0.01 -0.18 -0.04 3.95 3.80 3mawA1 SER 307 HB3 0.04 0.02 -0.10 -0.04 3.93 3.84 3mawA1 VAL 308 H 0.00 0.83 0.36 -0.55 8.24 8.89 3mawA1 VAL 308 HA -0.05 0.10 0.83 -0.75 4.13 4.25 3mawA1 VAL 308 HB -0.07 0.03 -0.10 -0.04 2.12 1.93 3mawA1 VAL 308 HG13 -0.14 0.05 -0.13 -0.04 0.97 0.71 3mawA1 VAL 308 HG23 -0.02 -0.01 -0.43 -0.04 0.95 0.45 3mawA1 SER 309 H -0.17 0.18 0.13 -0.55 8.46 8.06 3mawA1 SER 309 HA -0.32 -0.40 0.59 -0.75 4.49 3.60 3mawA1 SER 309 HB2 -0.46 0.06 0.08 -0.04 3.95 3.59 3mawA1 SER 309 HB3 -0.58 0.05 0.15 -0.04 3.93 3.51 3mawA1 THR 310 H -0.22 -0.12 0.18 -0.55 8.28 7.58 3mawA1 THR 310 HA -0.23 0.30 0.76 -0.75 4.39 4.47 3mawA1 THR 310 HB -0.38 -0.14 0.16 -0.04 4.32 3.93 3mawA1 THR 310 HG23 -1.00 0.10 -0.29 -0.04 1.22 -0.01 3mawA1 THR 311 H -0.11 0.19 0.09 -0.55 8.28 7.90 3mawA1 THR 311 HA -0.04 0.10 0.35 -0.75 4.39 4.05 3mawA1 THR 311 HB 0.01 -0.05 0.07 -0.04 4.32 4.30 3mawA1 THR 311 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 3mawA1 LYS 312 H -0.03 -0.03 -0.26 -0.55 8.42 7.55 3mawA1 LYS 312 HA 0.01 0.10 0.47 -0.75 4.32 4.15 3mawA1 LYS 312 HB2 0.01 -0.14 -0.10 -0.04 1.87 1.60 3mawA1 LYS 312 HB3 0.03 0.09 -0.10 -0.04 1.79 1.77 3mawA1 LYS 312 HG2 0.03 0.04 -0.03 -0.04 1.46 1.46 3mawA1 LYS 312 HG3 0.04 -0.08 -0.04 -0.04 1.46 1.35 3mawA1 LYS 312 HD2 0.08 -0.07 -0.26 -0.04 1.69 1.40 3mawA1 LYS 312 HD3 0.05 -0.00 -0.07 -0.04 1.68 1.61 3mawA1 LYS 312 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.97 3mawA1 LYS 312 HE3 0.08 -0.00 -0.01 -0.04 2.99 3.01 3mawA1 GLY 313 H -0.06 -0.20 -0.29 -0.55 8.43 7.33 3mawA1 GLY 313 HA2 -0.21 -0.05 0.34 -0.51 4.01 3.58 3mawA1 GLY 313 HA3 0.03 0.28 0.79 -0.51 4.01 4.60 3mawA1 PHE 314 H -0.45 -0.03 0.15 -0.55 8.34 7.45 3mawA1 PHE 314 HA -0.03 -0.01 0.14 -0.75 4.62 3.96 3mawA1 PHE 314 HB2 -0.01 0.19 0.10 -0.04 3.15 3.39 3mawA1 PHE 314 HB3 -0.01 0.03 0.04 -0.04 3.06 3.08 3mawA1 PHE 314 HD2 -0.01 0.07 -0.22 -0.04 7.28 7.08 3mawA1 PHE 314 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.35 3mawA1 PHE 314 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 3mawA1 ALA 315 H -0.03 0.38 -0.05 -0.55 8.40 8.15 3mawA1 ALA 315 HA 0.07 0.26 0.75 -0.75 4.34 4.67 3mawA1 ALA 315 HB3 0.05 -0.03 -0.23 -0.04 1.41 1.16 3mawA1 SER 316 H 0.10 0.57 0.32 -0.55 8.46 8.90 3mawA1 SER 316 HA 0.11 0.24 1.04 -0.75 4.49 5.12 3mawA1 SER 316 HB2 0.05 0.10 -0.07 -0.04 3.95 3.99 3mawA1 SER 316 HB3 0.05 -0.05 -0.22 -0.04 3.93 3.67 3mawA1 ALA 317 H 0.14 0.26 0.16 -0.55 8.40 8.41 3mawA1 ALA 317 HA -0.09 0.08 0.48 -0.75 4.34 4.07 3mawA1 ALA 317 HB3 0.02 0.04 -0.01 -0.04 1.41 1.42 3mawA1 LEU 318 H -0.16 0.43 0.23 -0.55 8.37 8.33 3mawA1 LEU 318 HA -0.02 0.16 0.83 -0.75 4.35 4.57 3mawA1 LEU 318 HB2 -0.07 -0.02 0.19 -0.04 1.64 1.70 3mawA1 LEU 318 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 3mawA1 LEU 318 HG -0.02 0.07 -0.14 -0.04 1.64 1.51 3mawA1 LEU 318 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.69 3mawA1 LEU 318 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 3mawA1 VAL 319 H -0.02 0.36 0.08 -0.55 8.24 8.11 3mawA1 VAL 319 HA -0.02 0.08 0.68 -0.75 4.13 4.12 3mawA1 VAL 319 HB -0.02 0.05 -0.08 -0.04 2.12 2.04 3mawA1 VAL 319 HG13 -0.04 -0.03 -0.29 -0.04 0.97 0.57 3mawA1 VAL 319 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.67 3mawA1 PRO 320 HA -0.01 0.03 0.39 -0.51 4.44 4.34 3mawA1 PRO 320 HB2 -0.01 0.05 -0.16 -0.04 2.28 2.12 3mawA1 PRO 320 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 3mawA1 PRO 320 HG2 0.01 0.02 -0.02 -0.04 2.03 2.00 3mawA1 PRO 320 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 3mawA1 PRO 320 HD2 -0.01 0.14 0.08 -0.04 3.68 3.85 3mawA1 PRO 320 HD3 -0.01 0.12 0.12 -0.04 3.65 3.85 3mawA1 LYS 321 H -0.01 0.02 0.21 -0.55 8.42 8.09 3mawA1 LYS 321 HA 0.01 0.48 0.85 -0.75 4.32 4.91 3mawA1 LYS 321 HB2 0.00 -0.08 0.19 -0.04 1.87 1.95 3mawA1 LYS 321 HB3 0.05 -0.01 0.10 -0.04 1.79 1.89 3mawA1 LYS 321 HG2 0.02 0.14 0.08 -0.04 1.46 1.67 3mawA1 LYS 321 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 3mawA1 LYS 321 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 3mawA1 LYS 321 HD3 0.04 0.00 0.05 -0.04 1.68 1.72 3mawA1 LYS 321 HE2 0.01 0.04 0.04 -0.04 2.99 3.05 3mawA1 LYS 321 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 3mawA1 VAL 322 H -0.05 0.07 0.17 -0.55 8.24 7.88 3mawA1 VAL 322 HA -0.26 0.37 1.00 -0.75 4.13 4.48 3mawA1 VAL 322 HB -0.14 0.11 0.16 -0.04 2.12 2.22 3mawA1 VAL 322 HG13 -0.44 -0.02 -0.19 -0.04 0.97 0.28 3mawA1 VAL 322 HG23 -0.36 -0.01 -0.17 -0.04 0.95 0.36 3mawA1 VAL 323 H -0.13 0.58 0.29 -0.55 8.24 8.43 3mawA1 VAL 323 HA -0.02 0.06 1.09 -0.75 4.13 4.51 3mawA1 VAL 323 HB 0.00 0.05 -0.09 -0.04 2.12 2.04 3mawA1 VAL 323 HG13 -0.01 -0.03 -0.35 -0.04 0.97 0.55 3mawA1 VAL 323 HG23 -0.03 0.05 -0.08 -0.04 0.95 0.86 3mawA1 THR 324 H -0.00 0.67 0.28 -0.55 8.28 8.68 3mawA1 THR 324 HA -0.02 0.27 0.90 -0.75 4.39 4.79 3mawA1 THR 324 HB -0.02 -0.05 -0.18 -0.04 4.32 4.02 3mawA1 THR 324 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.06 3mawA1 GLN 325 H 0.00 0.26 0.17 -0.55 8.47 8.36 3mawA1 GLN 325 HA 0.03 0.34 1.13 -0.75 4.36 5.10 3mawA1 GLN 325 HB2 0.02 -0.02 -0.13 -0.04 2.15 1.97 3mawA1 GLN 325 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 3mawA1 GLN 325 HG2 0.02 -0.05 -0.40 -0.04 2.40 1.93 3mawA1 GLN 325 HG3 0.05 -0.02 -0.34 -0.04 2.39 2.04 3mawA1 GLN 325 HE21 -0.00 -0.02 -0.06 -0.04 6.97 6.85 3mawA1 GLN 325 HE22 0.03 0.16 -0.13 -0.04 7.69 7.71 3mawA1 VAL 326 H 0.02 0.64 0.18 -0.55 8.24 8.54 3mawA1 VAL 326 HA 0.01 0.38 0.84 -0.75 4.13 4.60 3mawA1 VAL 326 HB 0.00 -0.04 0.13 -0.04 2.12 2.17 3mawA1 VAL 326 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 3mawA1 VAL 326 HG23 -0.00 0.00 -0.27 -0.04 0.95 0.64 3mawA1 GLY 327 H 0.01 0.28 0.08 -0.55 8.43 8.26 3mawA1 GLY 327 HA2 0.02 0.05 0.38 -0.51 4.01 3.94 3mawA1 GLY 327 HA3 0.02 0.01 0.52 -0.51 4.01 4.05 3mawA1 SER 328 H 0.03 0.18 0.27 -0.55 8.46 8.39 3mawA1 SER 328 HA 0.10 0.24 0.82 -0.75 4.49 4.89 3mawA1 SER 328 HB2 0.11 0.01 0.17 -0.04 3.95 4.20 3mawA1 SER 328 HB3 0.05 -0.00 -0.02 -0.04 3.93 3.92 3mawA1 VAL 329 H 0.05 0.48 -0.14 -0.55 8.24 8.08 3mawA1 VAL 329 HA 0.00 0.17 0.97 -0.75 4.13 4.52 3mawA1 VAL 329 HB 0.01 0.06 0.22 -0.04 2.12 2.36 3mawA1 VAL 329 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 3mawA1 VAL 329 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.82 3mawA1 ILE 330 H 0.12 0.23 0.10 -0.55 8.25 8.15 3mawA1 ILE 330 HA 0.07 0.30 1.04 -0.75 4.18 4.84 3mawA1 ILE 330 HB 0.37 -0.04 0.04 -0.04 1.89 2.22 3mawA1 ILE 330 HG12 0.07 0.03 -0.27 -0.04 1.49 1.28 3mawA1 ILE 330 HG13 0.24 -0.07 -0.47 -0.04 1.21 0.87 3mawA1 ILE 330 HG23 0.06 -0.00 -0.25 -0.04 0.93 0.69 3mawA1 ILE 330 HD13 -0.09 0.02 -0.18 -0.04 0.88 0.59 3mawA1 GLU 331 H 0.03 0.59 0.27 -0.55 8.60 8.94 3mawA1 GLU 331 HA 0.05 0.11 0.85 -0.75 4.29 4.54 3mawA1 GLU 331 HB2 0.00 -0.01 -0.08 -0.04 2.09 1.96 3mawA1 GLU 331 HB3 0.02 0.09 -0.03 -0.04 1.99 2.03 3mawA1 GLU 331 HG2 0.01 -0.00 -0.07 -0.04 2.34 2.23 3mawA1 GLU 331 HG3 0.00 -0.08 -0.64 -0.04 2.34 1.58 3mawA1 GLU 332 H 0.08 0.52 0.30 -0.55 8.60 8.95 3mawA1 GLU 332 HA 0.03 0.14 0.75 -0.75 4.29 4.46 3mawA1 GLU 332 HB2 0.06 -0.02 0.12 -0.04 2.09 2.21 3mawA1 GLU 332 HB3 0.16 -0.04 0.15 -0.04 1.99 2.22 3mawA1 GLU 332 HG2 0.09 0.01 -0.18 -0.04 2.34 2.22 3mawA1 GLU 332 HG3 0.02 0.15 0.19 -0.04 2.34 2.66 3mawA1 LEU 333 H 0.01 0.70 0.29 -0.55 8.37 8.82 3mawA1 LEU 333 HA 0.05 0.19 0.86 -0.75 4.35 4.69 3mawA1 LEU 333 HB2 -0.01 -0.02 -0.20 -0.04 1.64 1.37 3mawA1 LEU 333 HB3 -0.05 -0.04 -0.21 -0.04 1.64 1.29 3mawA1 LEU 333 HG 0.02 -0.02 -0.54 -0.04 1.64 1.06 3mawA1 LEU 333 HD13 0.02 0.02 -0.12 -0.04 0.93 0.80 3mawA1 LEU 333 HD23 -0.03 -0.00 -0.22 -0.04 0.89 0.59 3mawA1 ASP 334 H 0.14 0.68 0.29 -0.55 8.40 8.95 3mawA1 ASP 334 HA 0.14 0.07 0.76 -0.75 4.63 4.85 3mawA1 ASP 334 HB2 0.44 0.09 0.10 -0.04 2.71 3.30 3mawA1 ASP 334 HB3 0.32 -0.03 0.29 -0.04 2.70 3.24 3mawA1 THR 335 H 0.06 0.25 0.13 -0.55 8.28 8.18 3mawA1 THR 335 HA 0.10 0.14 0.49 -0.75 4.39 4.36 3mawA1 THR 335 HB 0.10 0.05 0.12 -0.04 4.32 4.55 3mawA1 THR 335 HG23 -0.01 0.04 -0.13 -0.04 1.22 1.07 3mawA1 SER 336 H 0.05 0.07 -0.54 -0.55 8.46 7.49 3mawA1 SER 336 HA -0.05 0.19 0.58 -0.75 4.49 4.46 3mawA1 SER 336 HB2 -0.26 0.05 0.05 -0.04 3.95 3.75 3mawA1 SER 336 HB3 -0.11 -0.02 0.04 -0.04 3.93 3.80 3mawA1 TYR 337 H 0.18 0.15 -0.12 -0.55 8.29 7.95 3mawA1 TYR 337 HA 0.05 0.20 0.65 -0.75 4.56 4.71 3mawA1 TYR 337 HB2 0.04 0.13 0.04 -0.04 3.06 3.23 3mawA1 TYR 337 HB3 0.03 -0.05 0.15 -0.04 2.98 3.06 3mawA1 TYR 337 HD2 0.03 0.09 -0.01 -0.04 7.15 7.21 3mawA1 TYR 337 HE2 0.05 0.01 -0.04 -0.04 6.85 6.82 3mawA1 CYS 338 H 0.12 0.26 -0.60 -0.55 8.50 7.73 3mawA1 CYS 338 HA 0.23 0.18 1.08 -0.75 4.58 5.31 3mawA1 CYS 338 HB2 0.12 -0.01 -0.13 -0.04 2.97 2.90 3mawA1 CYS 338 HB3 0.13 0.03 -0.33 -0.04 2.97 2.77 3mawA1 ILE 339 H 0.17 0.77 0.26 -0.55 8.25 8.91 3mawA1 ILE 339 HA 0.07 0.14 0.93 -0.75 4.18 4.58 3mawA1 ILE 339 HB 0.03 0.01 0.23 -0.04 1.89 2.12 3mawA1 ILE 339 HG12 0.00 0.07 0.01 -0.04 1.49 1.53 3mawA1 ILE 339 HG13 0.05 0.02 0.01 -0.04 1.21 1.26 3mawA1 ILE 339 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 3mawA1 ILE 339 HD13 0.15 -0.05 -0.17 -0.04 0.88 0.77 3mawA1 GLU 340 H 0.05 0.18 0.16 -0.55 8.60 8.45 3mawA1 GLU 340 HA 0.02 0.08 0.80 -0.75 4.29 4.45 3mawA1 GLU 340 HB2 0.03 0.02 0.03 -0.04 2.09 2.13 3mawA1 GLU 340 HB3 0.11 -0.02 -0.03 -0.04 1.99 2.00 3mawA1 GLU 340 HG2 0.04 -0.00 0.11 -0.04 2.34 2.44 3mawA1 GLU 340 HG3 -0.01 0.04 -0.14 -0.04 2.34 2.19 3mawA1 THR 341 H -0.03 0.15 0.14 -0.55 8.28 7.99 3mawA1 THR 341 HA 0.00 0.27 0.84 -0.75 4.39 4.75 3mawA1 THR 341 HB -0.01 -0.41 0.24 -0.04 4.32 4.09 3mawA1 THR 341 HG23 0.04 -0.04 0.19 -0.04 1.22 1.36 3mawA1 ASP 342 H -0.01 0.14 0.19 -0.55 8.40 8.17 3mawA1 ASP 342 HA -0.04 0.19 0.58 -0.75 4.63 4.60 3mawA1 ASP 342 HB2 -0.01 0.03 0.11 -0.04 2.71 2.79 3mawA1 ASP 342 HB3 -0.01 -0.05 0.07 -0.04 2.70 2.67 3mawA1 LEU 343 H -0.02 -0.12 0.02 -0.55 8.37 7.70 3mawA1 LEU 343 HA -0.02 0.25 0.61 -0.75 4.35 4.44 3mawA1 ASP 344 H -0.07 0.00 0.01 -0.55 8.40 7.80 3mawA1 ASP 344 HA -0.16 0.20 0.82 -0.75 4.63 4.74 3mawA1 ASP 344 HB2 -0.16 -0.10 -0.05 -0.04 2.71 2.36 3mawA1 ASP 344 HB3 -0.66 0.09 -0.16 -0.04 2.70 1.93 3mawA1 LEU 345 H -0.21 0.61 0.17 -0.55 8.37 8.40 3mawA1 LEU 345 HA -0.12 0.30 1.03 -0.75 4.35 4.81 3mawA1 LEU 345 HB2 -0.02 0.10 0.11 -0.04 1.64 1.78 3mawA1 LEU 345 HB3 0.02 -0.01 -0.11 -0.04 1.64 1.49 3mawA1 LEU 345 HG 0.08 0.03 -0.15 -0.04 1.64 1.57 3mawA1 LEU 345 HD13 0.07 -0.00 -0.39 -0.04 0.93 0.56 3mawA1 LEU 345 HD23 0.13 -0.00 -0.17 -0.04 0.89 0.81 3mawA1 TYR 346 H -0.02 0.65 0.18 -0.55 8.29 8.54 3mawA1 TYR 346 HA 0.11 0.10 0.77 -0.75 4.56 4.78 3mawA1 TYR 346 HB2 -0.26 0.03 0.12 -0.04 3.06 2.91 3mawA1 TYR 346 HB3 -0.17 -0.01 -0.12 -0.04 2.98 2.64 3mawA1 TYR 346 HD2 -0.03 0.05 -0.17 -0.04 7.15 6.96 3mawA1 TYR 346 HE2 -0.02 0.05 -0.28 -0.04 6.85 6.56 3mawA1 CYS 347 H 0.28 0.85 0.31 -0.55 8.50 9.39 3mawA1 CYS 347 HA 0.31 0.12 1.00 -0.75 4.58 5.26 3mawA1 CYS 347 HB2 0.10 0.05 0.05 -0.04 2.97 3.13 3mawA1 CYS 347 HB3 0.12 0.10 0.01 -0.04 2.97 3.17 3mawA1 THR 348 H 0.16 0.73 0.40 -0.55 8.28 9.03 3mawA1 THR 348 HA -0.37 0.16 0.72 -0.75 4.39 4.14 3mawA1 THR 348 HB 0.08 0.05 0.23 -0.04 4.32 4.65 3mawA1 THR 348 HG23 -0.06 -0.02 0.02 -0.04 1.22 1.11 3mawA1 ARG 349 H 0.04 0.23 -0.01 -0.55 8.46 8.17 3mawA1 ARG 349 HA -0.09 0.13 0.56 -0.75 4.34 4.19 3mawA1 ARG 349 HB2 -0.14 0.17 -0.22 -0.04 1.90 1.67 3mawA1 ARG 349 HB3 -0.28 -0.07 -0.14 -0.04 1.80 1.27 3mawA1 ARG 349 HG2 -0.32 -0.02 -0.21 -0.04 1.67 1.07 3mawA1 ARG 349 HG3 -0.19 0.03 0.05 -0.04 1.67 1.52 3mawA1 ARG 349 HD2 -0.25 0.03 -0.06 -0.04 3.22 2.90 3mawA1 ARG 349 HD3 -0.87 -0.05 -0.12 -0.04 3.22 2.14 3mawA1 ILE 350 H -0.13 0.24 0.08 -0.55 8.25 7.89 3mawA1 ILE 350 HA -0.04 0.18 0.94 -0.75 4.18 4.50 3mawA1 ILE 350 HB -0.06 0.01 0.08 -0.04 1.89 1.87 3mawA1 ILE 350 HG12 0.00 0.06 -0.16 -0.04 1.49 1.35 3mawA1 ILE 350 HG13 -0.02 -0.04 -0.40 -0.04 1.21 0.71 3mawA1 ILE 350 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.60 3mawA1 ILE 350 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.69 3mawA1 VAL 351 H -0.05 0.24 0.08 -0.55 8.24 7.97 3mawA1 VAL 351 HA -0.21 0.21 1.00 -0.75 4.13 4.37 3mawA1 VAL 351 HB 0.08 -0.07 0.17 -0.04 2.12 2.26 3mawA1 VAL 351 HG13 -0.27 0.01 -0.12 -0.04 0.97 0.55 3mawA1 VAL 351 HG23 -0.45 0.00 -0.17 -0.04 0.95 0.29 3mawA1 THR 352 H -0.23 0.20 0.11 -0.55 8.28 7.81 3mawA1 THR 352 HA -0.04 0.37 1.08 -0.75 4.39 5.04 3mawA1 THR 352 HB -0.04 0.01 -0.08 -0.04 4.32 4.17 3mawA1 THR 352 HG23 -0.04 -0.01 -0.24 -0.04 1.22 0.88 3mawA1 PHE 353 H 0.13 0.53 0.29 -0.55 8.34 8.74 3mawA1 PHE 353 HA -0.00 0.22 0.94 -0.75 4.62 5.03 3mawA1 PHE 353 HB2 0.00 -0.08 0.05 -0.04 3.15 3.09 3mawA1 PHE 353 HB3 0.00 0.09 0.02 -0.04 3.06 3.14 3mawA1 PHE 353 HD2 0.01 0.02 -0.09 -0.04 7.28 7.17 3mawA1 PHE 353 HE2 0.04 -0.03 -0.07 -0.04 7.38 7.28 3mawA1 PHE 353 HZ 0.05 -0.02 -0.06 -0.04 7.32 7.25 3mawA1 PRO 354 HA 0.03 0.06 0.59 -0.51 4.44 4.61 3mawA1 PRO 354 HB2 0.04 0.00 0.02 -0.04 2.28 2.31 3mawA1 PRO 354 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 3mawA1 PRO 354 HG2 0.04 0.04 0.09 -0.04 2.03 2.15 3mawA1 PRO 354 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 3mawA1 PRO 354 HD2 0.18 0.10 0.23 -0.04 3.68 4.15 3mawA1 PRO 354 HD3 0.04 0.21 0.24 -0.04 3.65 4.10 3mawA1 MET 355 H 0.04 0.21 0.27 -0.55 8.47 8.44 3mawA1 MET 355 HA 0.03 0.18 0.95 -0.75 4.52 4.94 3mawA1 MET 355 HB2 0.03 -0.02 0.09 -0.04 2.15 2.21 3mawA1 MET 355 HB3 0.04 0.01 0.02 -0.04 2.03 2.06 3mawA1 MET 355 HG2 0.06 0.05 0.18 -0.04 2.63 2.88 3mawA1 MET 355 HG3 0.08 -0.01 -0.05 -0.04 2.56 2.55 3mawA1 MET 355 HE3 0.04 -0.02 -0.18 -0.04 2.10 1.91 3mawA1 SER 356 H 0.02 0.13 0.16 -0.55 8.46 8.22 3mawA1 SER 356 HA 0.01 0.15 0.39 -0.75 4.49 4.29 3mawA1 SER 356 HB2 0.00 0.09 0.17 -0.04 3.95 4.17 3mawA1 SER 356 HB3 0.00 -0.02 0.14 -0.04 3.93 4.02 3mawA1 PRO 357 HA 0.05 0.11 0.50 -0.51 4.44 4.58 3mawA1 PRO 357 HB2 0.02 0.04 0.04 -0.04 2.28 2.33 3mawA1 PRO 357 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 3mawA1 PRO 357 HG2 0.00 0.06 0.11 -0.04 2.03 2.16 3mawA1 PRO 357 HG3 -0.01 0.09 0.13 -0.04 2.03 2.20 3mawA1 PRO 357 HD2 0.01 0.08 0.25 -0.04 3.68 3.98 3mawA1 PRO 357 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 3mawA1 GLY 358 H 0.02 0.10 -0.23 -0.55 8.43 7.76 3mawA1 GLY 358 HA2 0.02 0.10 0.44 -0.51 4.01 4.06 3mawA1 GLY 358 HA3 -0.00 0.10 0.27 -0.51 4.01 3.87 3mawA1 ILE 359 H 0.03 0.31 -0.43 -0.55 8.25 7.61 3mawA1 ILE 359 HA -0.02 0.14 0.56 -0.75 4.18 4.11 3mawA1 ILE 359 HB 0.04 0.11 0.06 -0.04 1.89 2.06 3mawA1 ILE 359 HG12 0.00 -0.15 0.04 -0.04 1.49 1.35 3mawA1 ILE 359 HG13 0.00 -0.06 0.06 -0.04 1.21 1.17 3mawA1 ILE 359 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 3mawA1 ILE 359 HD13 -0.04 0.05 0.02 -0.04 0.88 0.87 3mawA1 TYR 360 H 0.15 0.38 -0.02 -0.55 8.29 8.25 3mawA1 TYR 360 HA -0.01 0.04 0.32 -0.75 4.56 4.16 3mawA1 TYR 360 HB2 -0.01 0.05 0.10 -0.04 3.06 3.16 3mawA1 TYR 360 HB3 -0.01 0.04 0.13 -0.04 2.98 3.10 3mawA1 TYR 360 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.03 3mawA1 TYR 360 HE2 -0.00 -0.03 -0.09 -0.04 6.85 6.69 3mawA1 SER 361 H 0.12 0.43 -0.28 -0.55 8.46 8.18 3mawA1 SER 361 HA -0.03 0.02 0.34 -0.75 4.49 4.06 3mawA1 SER 361 HB2 0.08 0.04 0.10 -0.04 3.95 4.13 3mawA1 SER 361 HB3 0.02 0.10 0.02 -0.04 3.93 4.03 3mawA1 CYS 362 H -0.04 0.30 -0.53 -0.55 8.50 7.68 3mawA1 CYS 362 HA -0.05 0.19 0.20 -0.75 4.58 4.18 3mawA1 CYS 362 HB2 -0.05 -0.01 0.00 -0.04 2.97 2.87 3mawA1 CYS 362 HB3 -0.05 0.16 0.11 -0.04 2.97 3.15 3mawA1 LEU 363 H -0.10 0.50 -0.10 -0.55 8.37 8.13 3mawA1 LEU 363 HA -0.07 0.04 0.20 -0.75 4.35 3.77 3mawA1 LEU 363 HB2 -0.14 0.04 -0.03 -0.04 1.64 1.48 3mawA1 LEU 363 HB3 -0.07 -0.00 -0.02 -0.04 1.64 1.50 3mawA1 LEU 363 HG -0.04 0.16 -0.04 -0.04 1.64 1.67 3mawA1 LEU 363 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 3mawA1 LEU 363 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 3mawA1 ASN 364 H -0.21 0.24 -0.69 -0.55 8.53 7.32 3mawA1 ASN 364 HA -0.15 0.14 0.67 -0.75 4.76 4.67 3mawA1 ASN 364 HB2 -0.26 0.10 0.05 -0.04 2.88 2.73 3mawA1 ASN 364 HB3 -0.14 -0.07 -0.00 -0.04 2.79 2.54 3mawA1 ASN 364 HD21 -0.30 -0.01 -0.04 -0.04 7.03 6.63 3mawA1 ASN 364 HD22 -0.21 -0.05 -0.03 -0.04 7.74 7.41 3mawA1 GLY 365 H -0.08 0.40 -0.25 -0.55 8.43 7.96 3mawA1 GLY 365 HA2 -0.03 -0.03 0.21 -0.51 4.01 3.65 3mawA1 GLY 365 HA3 -0.03 0.12 0.69 -0.51 4.01 4.27 3mawA1 ASN 366 H -0.05 0.36 0.11 -0.55 8.53 8.40 3mawA1 ASN 366 HA -0.01 0.03 0.50 -0.75 4.76 4.53 3mawA1 ASN 366 HB2 -0.01 0.01 0.09 -0.04 2.88 2.93 3mawA1 ASN 366 HB3 -0.02 0.15 -0.00 -0.04 2.79 2.88 3mawA1 ASN 366 HD21 0.01 0.02 -0.10 -0.04 7.03 6.92 3mawA1 ASN 366 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 3mawA1 THR 367 H 0.00 0.48 0.33 -0.55 8.28 8.54 3mawA1 THR 367 HA -0.00 0.06 0.32 -0.75 4.39 4.01 3mawA1 THR 367 HB 0.03 -0.03 0.08 -0.04 4.32 4.36 3mawA1 THR 367 HG23 0.06 0.01 -0.07 -0.04 1.22 1.18 3mawA1 SER 368 H 0.02 0.05 -0.37 -0.55 8.46 7.62 3mawA1 SER 368 HA 0.06 0.12 0.38 -0.75 4.49 4.30 3mawA1 SER 368 HB2 0.02 -0.01 -0.03 -0.04 3.95 3.89 3mawA1 SER 368 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 3mawA1 ALA 369 H -0.00 0.31 -0.71 -0.55 8.40 7.45 3mawA1 ALA 369 HA 0.00 0.12 0.76 -0.75 4.34 4.47 3mawA1 ALA 369 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 3mawA1 CYS 370 H -0.06 0.23 -0.03 -0.55 8.50 8.09 3mawA1 CYS 370 HA -0.13 0.05 0.49 -0.75 4.58 4.23 3mawA1 CYS 370 HB2 -0.18 0.12 0.15 -0.04 2.97 3.01 3mawA1 CYS 370 HB3 -0.42 0.00 -0.05 -0.04 2.97 2.47 3mawA1 MET 371 H -0.19 0.11 0.21 -0.55 8.47 8.06 3mawA1 MET 371 HA -0.13 0.15 0.82 -0.75 4.52 4.60 3mawA1 MET 371 HB2 -0.08 -0.04 0.10 -0.04 2.15 2.09 3mawA1 MET 371 HB3 -0.03 0.04 0.08 -0.04 2.03 2.08 3mawA1 MET 371 HG2 -0.02 0.04 -0.01 -0.04 2.63 2.59 3mawA1 MET 371 HG3 -0.06 0.08 0.01 -0.04 2.56 2.55 3mawA1 MET 371 HE3 -0.03 -0.01 0.02 -0.04 2.10 2.04 3mawA1 TYR 372 H 0.10 0.13 0.17 -0.55 8.29 8.15 3mawA1 TYR 372 HA 0.00 0.33 0.91 -0.75 4.56 5.05 3mawA1 TYR 372 HB2 0.00 -0.11 -0.06 -0.04 3.06 2.85 3mawA1 TYR 372 HB3 0.00 -0.02 -0.12 -0.04 2.98 2.80 3mawA1 TYR 372 HD2 -0.00 -0.04 -0.23 -0.04 7.15 6.83 3mawA1 TYR 372 HE2 -0.01 0.12 -0.04 -0.04 6.85 6.89 3mawA1 SER 373 H 0.14 0.49 0.28 -0.55 8.46 8.83 3mawA1 SER 373 HA 0.07 0.09 0.56 -0.75 4.49 4.46 3mawA1 SER 373 HB2 0.03 -0.04 0.08 -0.04 3.95 3.98 3mawA1 SER 373 HB3 0.03 0.13 -0.16 -0.04 3.93 3.89 3mawA1 LYS 374 H 0.04 0.18 0.08 -0.55 8.42 8.17 3mawA1 LYS 374 HA 0.05 0.22 0.71 -0.75 4.32 4.54 3mawA1 THR 375 H 0.03 0.11 -0.69 -0.55 8.28 7.19 3mawA1 THR 375 HA 0.01 0.05 0.49 -0.75 4.39 4.19 3mawA1 THR 375 HB 0.02 0.06 0.13 -0.04 4.32 4.48 3mawA1 THR 375 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 3mawA1 GLU 376 H 0.01 0.47 0.31 -0.55 8.60 8.85 3mawA1 GLU 376 HA 0.00 -0.00 0.55 -0.75 4.29 4.08 3mawA1 GLU 376 HB2 0.01 0.04 -0.01 -0.04 2.09 2.08 3mawA1 GLU 376 HB3 0.02 0.13 -0.21 -0.04 1.99 1.89 3mawA1 GLU 376 HG2 0.03 -0.10 -0.62 -0.04 2.34 1.61 3mawA1 GLU 376 HG3 0.02 0.04 -0.20 -0.04 2.34 2.16 3mawA1 GLY 377 H -0.01 0.09 0.14 -0.55 8.43 8.11 3mawA1 GLY 377 HA2 -0.01 0.25 0.88 -0.51 4.01 4.62 3mawA1 GLY 377 HA3 -0.01 -0.05 0.38 -0.51 4.01 3.82 3mawA1 ALA 378 H -0.02 0.13 0.19 -0.55 8.40 8.15 3mawA1 ALA 378 HA -0.03 0.23 0.60 -0.75 4.34 4.38 3mawA1 ALA 378 HB3 -0.03 0.01 0.10 -0.04 1.41 1.46 3mawA1 LEU 379 H -0.02 -0.03 -0.08 -0.55 8.37 7.69 3mawA1 LEU 379 HA -0.02 0.24 0.68 -0.75 4.35 4.50 3mawA1 LEU 379 HB2 -0.02 -0.05 0.03 -0.04 1.64 1.56 3mawA1 LEU 379 HB3 -0.02 0.04 0.13 -0.04 1.64 1.74 3mawA1 LEU 379 HG -0.01 -0.10 -0.02 -0.04 1.64 1.47 3mawA1 LEU 379 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 3mawA1 LEU 379 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.82 3mawA1 THR 380 H -0.03 0.08 -0.51 -0.55 8.28 7.28 3mawA1 THR 380 HA -0.05 0.02 0.49 -0.75 4.39 4.09 3mawA1 THR 380 HB -0.02 -0.21 0.08 -0.04 4.32 4.12 3mawA1 THR 380 HG23 -0.02 0.07 -0.11 -0.04 1.22 1.13 3mawA1 THR 381 H -0.12 0.07 0.20 -0.55 8.28 7.88 3mawA1 THR 381 HA -0.17 0.21 0.60 -0.75 4.39 4.28 3mawA1 THR 381 HB -0.33 0.02 0.11 -0.04 4.32 4.08 3mawA1 THR 381 HG23 -0.30 0.01 0.11 -0.04 1.22 1.00 3mawA1 PRO 382 HA -0.00 0.11 0.65 -0.51 4.44 4.68 3mawA1 PRO 382 HB2 0.11 -0.06 0.13 -0.04 2.28 2.42 3mawA1 PRO 382 HB3 0.05 0.05 0.16 -0.04 2.02 2.24 3mawA1 PRO 382 HG2 0.10 -0.01 0.07 -0.04 2.03 2.14 3mawA1 PRO 382 HG3 0.03 0.14 0.08 -0.04 2.03 2.23 3mawA1 PRO 382 HD2 0.04 0.03 0.14 -0.04 3.68 3.85 3mawA1 PRO 382 HD3 -0.05 0.24 0.29 -0.04 3.65 4.09 3mawA1 TYR 383 H -0.36 0.15 -0.50 -0.55 8.29 7.03 3mawA1 TYR 383 HA 0.01 0.27 0.77 -0.75 4.56 4.85 3mawA1 TYR 383 HB2 0.01 -0.04 -0.06 -0.04 3.06 2.93 3mawA1 TYR 383 HB3 0.01 -0.02 -0.20 -0.04 2.98 2.73 3mawA1 TYR 383 HD2 0.01 0.01 -0.27 -0.04 7.15 6.86 3mawA1 TYR 383 HE2 0.01 0.04 -0.12 -0.04 6.85 6.74 3mawA1 MET 384 H 0.26 0.32 0.16 -0.55 8.47 8.67 3mawA1 MET 384 HA 0.11 0.04 0.40 -0.75 4.52 4.32 3mawA1 MET 384 HB2 0.04 -0.03 0.12 -0.04 2.15 2.24 3mawA1 MET 384 HB3 0.02 0.20 -0.04 -0.04 2.03 2.16 3mawA1 MET 384 HG2 0.06 0.10 -0.21 -0.04 2.63 2.54 3mawA1 MET 384 HG3 0.06 -0.11 -0.32 -0.04 2.56 2.15 3mawA1 MET 384 HE3 0.01 0.01 -0.21 -0.04 2.10 1.87 3mawA1 THR 385 H 0.07 0.18 0.16 -0.55 8.28 8.14 3mawA1 THR 385 HA 0.06 0.37 1.09 -0.75 4.39 5.16 3mawA1 THR 385 HB 0.04 -0.02 0.12 -0.04 4.32 4.42 3mawA1 THR 385 HG23 0.02 0.00 -0.13 -0.04 1.22 1.08 3mawA1 LEU 386 H 0.03 0.63 0.12 -0.55 8.37 8.60 3mawA1 LEU 386 HA 0.01 0.10 0.69 -0.75 4.35 4.40 3mawA1 LYS 387 H 0.00 0.18 0.09 -0.55 8.42 8.14 3mawA1 LYS 387 HA 0.00 0.04 0.36 -0.75 4.32 3.96 3mawA1 LYS 387 HB2 0.01 0.15 0.01 -0.04 1.87 2.00 3mawA1 LYS 387 HB3 0.01 -0.00 0.18 -0.04 1.79 1.94 3mawA1 LYS 387 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 3mawA1 LYS 387 HG3 0.00 -0.06 -0.15 -0.04 1.46 1.21 3mawA1 LYS 387 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 3mawA1 LYS 387 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 3mawA1 LYS 387 HE2 0.00 0.16 0.06 -0.04 2.99 3.18 3mawA1 LYS 387 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 3mawA1 GLY 388 H 0.01 0.05 -0.10 -0.55 8.43 7.84 3mawA1 GLY 388 HA2 0.01 -0.01 0.26 -0.51 4.01 3.77 3mawA1 GLY 388 HA3 0.01 0.09 0.43 -0.51 4.01 4.03 3mawA1 SER 389 H 0.02 0.09 -0.58 -0.55 8.46 7.45 3mawA1 SER 389 HA 0.01 0.22 0.94 -0.75 4.49 4.90 3mawA1 SER 389 HB2 0.02 0.17 -0.00 -0.04 3.95 4.10 3mawA1 SER 389 HB3 0.02 0.04 0.01 -0.04 3.93 3.96 3mawA1 VAL 390 H 0.01 0.66 0.24 -0.55 8.24 8.60 3mawA1 VAL 390 HA 0.04 0.33 1.12 -0.75 4.13 4.86 3mawA1 VAL 390 HB -0.04 -0.02 -0.13 -0.04 2.12 1.90 3mawA1 VAL 390 HG13 -0.04 -0.01 0.03 -0.04 0.97 0.90 3mawA1 VAL 390 HG23 -0.08 -0.01 -0.23 -0.04 0.95 0.58 3mawA1 ILE 391 H 0.06 0.42 0.10 -0.55 8.25 8.29 3mawA1 ILE 391 HA 0.03 0.19 0.95 -0.75 4.18 4.60 3mawA1 ILE 391 HB 0.05 -0.03 0.02 -0.04 1.89 1.88 3mawA1 ILE 391 HG12 0.03 -0.01 -0.18 -0.04 1.49 1.29 3mawA1 ILE 391 HG13 0.03 -0.06 -0.20 -0.04 1.21 0.93 3mawA1 ILE 391 HG23 0.03 0.01 -0.27 -0.04 0.93 0.66 3mawA1 ILE 391 HD13 0.03 0.02 -0.19 -0.04 0.88 0.69 3mawA1 ALA 392 H 0.04 0.51 0.29 -0.55 8.40 8.69 3mawA1 ALA 392 HA 0.12 0.26 1.11 -0.75 4.34 5.08 3mawA1 ALA 392 HB3 0.07 -0.01 -0.12 -0.04 1.41 1.31 3mawA1 ASN 393 H 0.07 0.62 0.31 -0.55 8.53 8.98 3mawA1 ASN 393 HA 0.01 0.08 0.98 -0.75 4.76 5.08 3mawA1 ASN 393 HB2 0.03 0.09 0.20 -0.04 2.88 3.15 3mawA1 ASN 393 HB3 0.04 0.01 0.38 -0.04 2.79 3.17 3mawA1 ASN 393 HD21 -0.01 -0.13 0.12 -0.04 7.03 6.97 3mawA1 ASN 393 HD22 0.03 0.25 0.21 -0.04 7.74 8.19 3mawA1 CYS 394 H 0.01 0.23 0.18 -0.55 8.50 8.37 3mawA1 CYS 394 HA 0.02 0.32 0.48 -0.75 4.58 4.65 3mawA1 CYS 394 HB2 0.01 -0.07 0.12 -0.04 2.97 2.98 3mawA1 CYS 394 HB3 0.01 0.19 0.34 -0.04 2.97 3.46 3mawA1 LYS 395 H 0.01 0.04 -0.48 -0.55 8.42 7.44 3mawA1 LYS 395 HA 0.02 0.22 0.91 -0.75 4.32 4.72 3mawA1 LYS 395 HB2 -0.01 0.02 0.07 -0.04 1.87 1.90 3mawA1 LYS 395 HB3 0.00 -0.00 0.09 -0.04 1.79 1.84 3mawA1 LYS 395 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 3mawA1 LYS 395 HG3 -0.01 -0.04 -0.10 -0.04 1.46 1.27 3mawA1 LYS 395 HD2 -0.05 0.05 0.01 -0.04 1.69 1.67 3mawA1 LYS 395 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 3mawA1 LYS 395 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.95 3mawA1 LYS 395 HE3 0.00 0.09 -0.02 -0.04 2.99 3.03 3mawA1 MET 396 H 0.04 0.29 0.07 -0.55 8.47 8.32 3mawA1 MET 396 HA 0.09 0.16 0.85 -0.75 4.52 4.87 3mawA1 MET 396 HB2 0.08 -0.06 0.08 -0.04 2.15 2.20 3mawA1 MET 396 HB3 0.07 0.10 0.16 -0.04 2.03 2.32 3mawA1 MET 396 HG2 0.08 0.01 0.12 -0.04 2.63 2.80 3mawA1 MET 396 HG3 0.17 -0.02 0.13 -0.04 2.56 2.81 3mawA1 MET 396 HE3 0.23 -0.01 -0.08 -0.04 2.10 2.20 3mawA1 THR 397 H 0.04 0.14 -0.07 -0.55 8.28 7.85 3mawA1 THR 397 HA 0.04 0.09 0.63 -0.75 4.39 4.40 3mawA1 THR 397 HB 0.07 0.04 -0.02 -0.04 4.32 4.37 3mawA1 THR 397 HG23 0.05 -0.02 -0.18 -0.04 1.22 1.03 3mawA1 THR 398 H 0.02 0.14 0.06 -0.55 8.28 7.95 3mawA1 THR 398 HA 0.01 0.14 0.52 -0.75 4.39 4.32 3mawA1 THR 398 HB 0.01 0.02 -0.02 -0.04 4.32 4.28 3mawA1 THR 398 HG23 0.02 0.01 -0.00 -0.04 1.22 1.20 3mawA1 CYS 399 H 0.01 0.29 0.29 -0.55 8.50 8.54 3mawA1 CYS 399 HA -0.02 0.11 0.62 -0.75 4.58 4.54 3mawA1 CYS 399 HB2 -0.00 0.02 0.30 -0.04 2.97 3.24 3mawA1 CYS 399 HB3 -0.02 -0.02 -0.01 -0.04 2.97 2.88 3mawA1 ARG 400 H -0.02 0.50 0.23 -0.55 8.46 8.62 3mawA1 ARG 400 HA -0.01 0.13 0.78 -0.75 4.34 4.49 3mawA1 ARG 400 HB2 -0.01 0.10 0.22 -0.04 1.90 2.17 3mawA1 ARG 400 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.70 3mawA1 ARG 400 HG2 -0.00 -0.02 -0.10 -0.04 1.67 1.50 3mawA1 ARG 400 HG3 -0.00 0.04 -0.14 -0.04 1.67 1.52 3mawA1 ARG 400 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 3mawA1 ARG 400 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 3mawA1 CYS 401 H -0.01 0.56 0.30 -0.55 8.50 8.80 3mawA1 CYS 401 HA -0.02 0.00 0.77 -0.75 4.58 4.58 3mawA1 CYS 401 HB2 -0.01 -0.06 0.08 -0.04 2.97 2.95 3mawA1 CYS 401 HB3 -0.01 0.33 0.12 -0.04 2.97 3.37 3mawA1 ALA 402 H -0.02 0.70 0.32 -0.55 8.40 8.85 3mawA1 ALA 402 HA -0.01 0.07 0.34 -0.75 4.34 3.98 3mawA1 ALA 402 HB3 -0.01 -0.05 -0.01 -0.04 1.41 1.30 3mawA1 ASP 403 H -0.01 -0.02 0.14 -0.55 8.40 7.95 3mawA1 ASP 403 HA -0.01 0.03 0.30 -0.75 4.63 4.20 3mawA1 ASP 403 HB2 -0.02 -0.04 0.10 -0.04 2.71 2.72 3mawA1 ASP 403 HB3 -0.02 -0.17 0.16 -0.04 2.70 2.64 3mawA1 PRO 404 HA -0.01 0.16 0.81 -0.51 4.44 4.89 3mawA1 PRO 404 HB2 -0.00 0.11 0.11 -0.04 2.28 2.45 3mawA1 PRO 404 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 3mawA1 PRO 404 HG2 -0.01 0.18 0.12 -0.04 2.03 2.29 3mawA1 PRO 404 HG3 -0.01 -0.03 -0.04 -0.04 2.03 1.91 3mawA1 PRO 404 HD2 -0.01 0.11 -0.17 -0.04 3.68 3.56 3mawA1 PRO 404 HD3 -0.01 -0.26 0.15 -0.04 3.65 3.48 3mawA1 PRO 405 HA -0.01 0.24 0.38 -0.51 4.44 4.54 3mawA1 PRO 405 HB2 -0.00 -0.06 0.03 -0.04 2.28 2.20 3mawA1 PRO 405 HB3 -0.00 -0.06 0.10 -0.04 2.02 2.02 3mawA1 PRO 405 HG2 -0.00 -0.07 0.10 -0.04 2.03 2.01 3mawA1 PRO 405 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 3mawA1 PRO 405 HD2 -0.01 -0.03 0.20 -0.04 3.68 3.81 3mawA1 PRO 405 HD3 -0.01 0.60 0.18 -0.04 3.65 4.38 3mawA1 GLY 406 H -0.00 0.09 0.19 -0.55 8.43 8.16 3mawA1 GLY 406 HA2 -0.00 -0.10 0.39 -0.51 4.01 3.79 3mawA1 GLY 406 HA3 -0.00 0.24 0.88 -0.51 4.01 4.63 3mawA1 ILE 407 H 0.00 0.08 0.19 -0.55 8.25 7.97 3mawA1 ILE 407 HA -0.00 0.20 0.88 -0.75 4.18 4.50 3mawA1 ILE 407 HB 0.00 -0.03 0.08 -0.04 1.89 1.91 3mawA1 ILE 407 HG12 0.00 -0.07 0.06 -0.04 1.49 1.43 3mawA1 ILE 407 HG13 0.00 0.00 0.01 -0.04 1.21 1.18 3mawA1 ILE 407 HG23 0.01 0.04 -0.02 -0.04 0.93 0.91 3mawA1 ILE 407 HD13 0.00 0.01 -0.13 -0.04 0.88 0.71 3mawA1 ILE 408 H -0.00 0.49 0.37 -0.55 8.25 8.56 3mawA1 ILE 408 HA 0.00 0.16 0.85 -0.75 4.18 4.45 3mawA1 ILE 408 HB -0.00 -0.06 0.11 -0.04 1.89 1.89 3mawA1 ILE 408 HG12 -0.00 0.08 -0.12 -0.04 1.49 1.41 3mawA1 ILE 408 HG13 -0.00 0.07 -0.00 -0.04 1.21 1.23 3mawA1 ILE 408 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 3mawA1 ILE 408 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 3mawA1 SER 409 H 0.01 0.30 0.25 -0.55 8.46 8.47 3mawA1 SER 409 HA 0.01 0.09 0.53 -0.75 4.49 4.36 3mawA1 SER 409 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 3mawA1 SER 409 HB3 0.01 0.12 -0.12 -0.04 3.93 3.90 3mawA1 GLN 410 H 0.00 0.29 0.14 -0.55 8.47 8.36 3mawA1 GLN 410 HA 0.01 0.10 0.77 -0.75 4.36 4.48 3mawA1 GLN 410 HB2 -0.00 -0.03 -0.18 -0.04 2.15 1.91 3mawA1 GLN 410 HB3 -0.01 0.10 -0.11 -0.04 2.02 1.96 3mawA1 GLN 410 HG2 -0.01 0.05 -0.01 -0.04 2.40 2.40 3mawA1 GLN 410 HG3 -0.00 0.15 -0.03 -0.04 2.39 2.47 3mawA1 GLN 410 HE21 0.00 0.01 0.07 -0.04 6.97 7.01 3mawA1 GLN 410 HE22 0.00 0.00 0.05 -0.04 7.69 7.70 3mawA1 ASN 411 H 0.01 0.10 0.14 -0.55 8.53 8.23 3mawA1 ASN 411 HA 0.05 0.06 0.42 -0.75 4.76 4.53 3mawA1 ASN 411 HB2 0.02 0.06 0.16 -0.04 2.88 3.08 3mawA1 ASN 411 HB3 0.03 -0.00 0.08 -0.04 2.79 2.86 3mawA1 ASN 411 HD21 0.04 0.05 0.03 -0.04 7.03 7.11 3mawA1 ASN 411 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 3mawA1 TYR 412 H 0.16 0.11 0.17 -0.55 8.29 8.17 3mawA1 TYR 412 HA -0.01 0.18 0.29 -0.75 4.56 4.27 3mawA1 TYR 412 HB2 -0.01 -0.01 0.13 -0.04 3.06 3.14 3mawA1 TYR 412 HB3 -0.01 -0.04 0.03 -0.04 2.98 2.93 3mawA1 TYR 412 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 3mawA1 TYR 412 HE2 -0.03 0.00 -0.02 -0.04 6.85 6.77 3mawA1 GLY 413 H 0.10 -0.05 -0.41 -0.55 8.43 7.51 3mawA1 GLY 413 HA2 0.08 0.04 0.33 -0.51 4.01 3.95 3mawA1 GLY 413 HA3 0.04 -0.04 0.21 -0.51 4.01 3.72 3mawA1 GLU 414 H -0.02 0.46 -0.49 -0.55 8.60 8.00 3mawA1 GLU 414 HA -0.04 0.12 0.89 -0.75 4.29 4.51 3mawA1 GLU 414 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 3mawA1 GLU 414 HB3 -0.02 0.15 0.03 -0.04 1.99 2.11 3mawA1 GLU 414 HG2 -0.01 0.07 -0.17 -0.04 2.34 2.20 3mawA1 GLU 414 HG3 -0.00 -0.16 -0.27 -0.04 2.34 1.87 3mawA1 ALA 415 H -0.09 0.15 0.15 -0.55 8.40 8.07 3mawA1 ALA 415 HA -0.20 0.08 0.34 -0.75 4.34 3.80 3mawA1 ALA 415 HB3 -0.12 -0.01 -0.08 -0.04 1.41 1.16 3mawA1 VAL 416 H -0.04 0.20 -0.33 -0.55 8.24 7.53 3mawA1 VAL 416 HA -0.01 0.10 0.95 -0.75 4.13 4.41 3mawA1 VAL 416 HB -0.00 0.02 -0.12 -0.04 2.12 1.98 3mawA1 VAL 416 HG13 0.02 0.02 -0.42 -0.04 0.97 0.55 3mawA1 VAL 416 HG23 -0.00 -0.02 -0.31 -0.04 0.95 0.58 3mawA1 SER 417 H 0.00 0.41 0.31 -0.55 8.46 8.63 3mawA1 SER 417 HA -0.00 0.13 0.73 -0.75 4.49 4.59 3mawA1 SER 417 HB2 0.01 0.03 0.09 -0.04 3.95 4.03 3mawA1 SER 417 HB3 0.00 0.04 -0.11 -0.04 3.93 3.82 3mawA1 LEU 418 H 0.01 0.19 0.13 -0.55 8.37 8.14 3mawA1 LEU 418 HA 0.02 0.15 0.94 -0.75 4.35 4.71 3mawA1 LEU 418 HB2 0.01 0.05 -0.06 -0.04 1.64 1.60 3mawA1 LEU 418 HB3 0.01 -0.02 0.13 -0.04 1.64 1.72 3mawA1 LEU 418 HG 0.02 -0.08 -0.35 -0.04 1.64 1.20 3mawA1 LEU 418 HD13 0.02 0.02 -0.21 -0.04 0.93 0.72 3mawA1 LEU 418 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 3mawA1 ILE 419 H 0.01 0.56 0.18 -0.55 8.25 8.45 3mawA1 ILE 419 HA 0.01 0.13 0.92 -0.75 4.18 4.49 3mawA1 ILE 419 HB -0.01 0.02 0.16 -0.04 1.89 2.01 3mawA1 ILE 419 HG12 -0.00 0.04 -0.23 -0.04 1.49 1.25 3mawA1 ILE 419 HG13 0.00 0.00 -0.21 -0.04 1.21 0.96 3mawA1 ILE 419 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.73 3mawA1 ILE 419 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 3mawA1 ASP 420 H 0.03 0.12 0.11 -0.55 8.40 8.12 3mawA1 ASP 420 HA 0.02 0.27 0.93 -0.75 4.63 5.10 3mawA1 ASP 420 HB2 0.08 -0.07 0.23 -0.04 2.71 2.91 3mawA1 ASP 420 HB3 0.05 0.09 -0.10 -0.04 2.70 2.70 3mawA1 ARG 421 H 0.01 0.18 0.23 -0.55 8.46 8.33 3mawA1 ARG 421 HA -0.05 0.42 0.62 -0.75 4.34 4.57 3mawA1 HIS 422 H 0.10 0.03 -0.17 -0.55 8.41 7.82 3mawA1 HIS 422 HA -0.01 0.14 0.41 -0.75 4.63 4.42 3mawA1 HIS 422 HB2 -0.00 -0.03 0.03 -0.04 3.26 3.22 3mawA1 HIS 422 HB3 -0.00 0.04 0.10 -0.04 3.20 3.30 3mawA1 HIS 422 HD2 -0.00 0.02 0.02 -0.04 6.97 6.96 3mawA1 HIS 422 HE1 -0.00 0.03 0.01 -0.04 7.75 7.74 3mawA1 SER 423 H 0.04 0.10 -0.48 -0.55 8.46 7.57 3mawA1 SER 423 HA 0.03 0.21 0.84 -0.75 4.49 4.81 3mawA1 SER 423 HB2 0.02 0.03 0.10 -0.04 3.95 4.06 3mawA1 SER 423 HB3 0.04 -0.00 -0.14 -0.04 3.93 3.78 3mawA1 CYS 424 H -0.00 0.24 0.03 -0.55 8.50 8.21 3mawA1 CYS 424 HA -0.01 0.07 0.50 -0.75 4.58 4.38 3mawA1 CYS 424 HB2 -0.01 0.17 -0.27 -0.04 2.97 2.83 3mawA1 CYS 424 HB3 -0.01 -0.00 -0.15 -0.04 2.97 2.76 3mawA1 ASN 425 H -0.02 0.08 0.13 -0.55 8.53 8.18 3mawA1 ASN 425 HA -0.03 0.28 0.76 -0.75 4.76 5.02 3mawA1 ASN 425 HB2 -0.03 -0.04 0.08 -0.04 2.88 2.85 3mawA1 ASN 425 HB3 -0.03 0.00 -0.02 -0.04 2.79 2.70 3mawA1 ASN 425 HD21 -0.04 0.04 -0.06 -0.04 7.03 6.92 3mawA1 ASN 425 HD22 -0.04 -0.02 -0.05 -0.04 7.74 7.60 3mawA1 VAL 426 H -0.02 0.07 0.16 -0.55 8.24 7.90 3mawA1 VAL 426 HA -0.02 0.15 0.99 -0.75 4.13 4.50 3mawA1 VAL 426 HB -0.02 -0.28 0.18 -0.04 2.12 1.96 3mawA1 VAL 426 HG13 -0.01 0.04 -0.12 -0.04 0.97 0.84 3mawA1 VAL 426 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 3mawA1 LEU 427 H -0.03 0.73 0.29 -0.55 8.37 8.82 3mawA1 LEU 427 HA -0.03 0.24 1.07 -0.75 4.35 4.88 3mawA1 LEU 427 HB2 -0.04 -0.01 -0.20 -0.04 1.64 1.35 3mawA1 LEU 427 HB3 -0.06 -0.01 -0.04 -0.04 1.64 1.49 3mawA1 LEU 427 HG -0.09 -0.05 -0.36 -0.04 1.64 1.10 3mawA1 LEU 427 HD13 -0.04 0.07 -0.25 -0.04 0.93 0.67 3mawA1 LEU 427 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.60 3mawA1 SER 428 H -0.04 0.60 0.23 -0.55 8.46 8.70 3mawA1 SER 428 HA -0.05 0.10 1.10 -0.75 4.49 4.88 3mawA1 SER 428 HB2 -0.02 0.07 0.05 -0.04 3.95 4.00 3mawA1 SER 428 HB3 -0.02 -0.04 -0.05 -0.04 3.93 3.79 3mawA1 LEU 429 H -0.10 0.25 0.14 -0.55 8.37 8.11 3mawA1 LEU 429 HA -0.05 0.22 0.76 -0.75 4.35 4.53 3mawA1 LEU 429 HB2 -0.29 -0.02 -0.07 -0.04 1.64 1.23 3mawA1 LEU 429 HB3 -0.10 -0.07 0.05 -0.04 1.64 1.47 3mawA1 LEU 429 HG -0.22 -0.07 -0.22 -0.04 1.64 1.09 3mawA1 LEU 429 HD13 -0.78 0.00 -0.16 -0.04 0.93 -0.05 3mawA1 LEU 429 HD23 -0.07 0.03 -0.17 -0.04 0.89 0.64 3mawA1 ASP 430 H 0.05 0.12 0.06 -0.55 8.40 8.08 3mawA1 ASP 430 HA 0.03 0.07 0.47 -0.75 4.63 4.45 3mawA1 ASP 430 HB2 0.09 -0.01 0.22 -0.04 2.71 2.97 3mawA1 ASP 430 HB3 0.05 0.05 0.10 -0.04 2.70 2.86 3mawA1 GLY 431 H 0.02 0.31 0.20 -0.55 8.43 8.42 3mawA1 GLY 431 HA2 0.03 -0.02 0.36 -0.51 4.01 3.87 3mawA1 GLY 431 HA3 0.06 0.18 0.85 -0.51 4.01 4.58 3mawA1 ILE 432 H 0.04 0.12 -0.32 -0.55 8.25 7.54 3mawA1 ILE 432 HA 0.01 0.23 0.88 -0.75 4.18 4.55 3mawA1 THR 433 H -0.01 0.20 0.06 -0.55 8.28 7.98 3mawA1 THR 433 HA -0.04 0.14 1.09 -0.75 4.39 4.82 3mawA1 THR 433 HB -0.01 -0.05 0.17 -0.04 4.32 4.39 3mawA1 THR 433 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.04 3mawA1 LEU 434 H -0.07 0.11 0.05 -0.55 8.37 7.92 3mawA1 LEU 434 HA -0.02 0.10 0.64 -0.75 4.35 4.32 3mawA1 ARG 435 H -0.00 0.18 0.16 -0.55 8.46 8.25 3mawA1 ARG 435 HA -0.01 0.07 1.06 -0.75 4.34 4.71 3mawA1 ARG 435 HB2 0.01 -0.00 0.11 -0.04 1.90 1.98 3mawA1 ARG 435 HB3 0.02 -0.00 0.25 -0.04 1.80 2.02 3mawA1 ARG 435 HG2 0.00 0.19 0.12 -0.04 1.67 1.94 3mawA1 ARG 435 HG3 -0.01 -0.03 0.15 -0.04 1.67 1.74 3mawA1 ARG 435 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 3mawA1 ARG 435 HD3 0.03 -0.00 0.08 -0.04 3.22 3.29 3mawA1 LEU 436 H -0.02 0.27 0.02 -0.55 8.37 8.10 3mawA1 LEU 436 HA -0.01 0.13 0.45 -0.75 4.35 4.17 3mawA1 LEU 436 HB2 -0.02 0.00 -0.23 -0.04 1.64 1.35 3mawA1 LEU 436 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.62 3mawA1 LEU 436 HG -0.01 0.04 -0.16 -0.04 1.64 1.46 3mawA1 LEU 436 HD13 -0.03 -0.08 -0.36 -0.04 0.93 0.42 3mawA1 LEU 436 HD23 -0.01 -0.02 -0.25 -0.04 0.89 0.57 3mawA1 SER 437 H -0.01 0.23 -0.37 -0.55 8.46 7.76 3mawA1 SER 437 HA -0.03 0.08 0.59 -0.75 4.49 4.38 3mawA1 SER 437 HB2 -0.05 0.16 -0.05 -0.04 3.95 3.97 3mawA1 SER 437 HB3 -0.04 -0.06 0.00 -0.04 3.93 3.79 3mawA1 GLY 438 H -0.06 0.24 0.16 -0.55 8.43 8.22 3mawA1 GLY 438 HA2 -0.16 0.02 0.40 -0.51 4.01 3.75 3mawA1 GLY 438 HA3 -0.06 0.11 0.42 -0.51 4.01 3.97 3mawA1 GLU 439 H -0.50 0.26 0.16 -0.55 8.60 7.97 3mawA1 GLU 439 HA -0.12 0.16 0.83 -0.75 4.29 4.40 3mawA1 GLU 439 HB2 -0.12 0.04 -0.13 -0.04 2.09 1.84 3mawA1 GLU 439 HB3 -0.18 -0.01 0.07 -0.04 1.99 1.83 3mawA1 GLU 439 HG2 -0.07 0.00 -0.05 -0.04 2.34 2.18 3mawA1 GLU 439 HG3 -0.07 -0.04 -0.23 -0.04 2.34 1.95 3mawA1 PHE 440 H 0.07 0.23 0.05 -0.55 8.34 8.14 3mawA1 PHE 440 HA -0.00 0.17 0.90 -0.75 4.62 4.94 3mawA1 PHE 440 HB2 -0.00 -0.00 0.11 -0.04 3.15 3.22 3mawA1 PHE 440 HB3 0.00 0.02 -0.01 -0.04 3.06 3.03 3mawA1 PHE 440 HD2 -0.00 0.01 -0.09 -0.04 7.28 7.16 3mawA1 PHE 440 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.29 3mawA1 PHE 440 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 3mawA1 ASP 441 H 0.05 0.21 0.06 -0.55 8.40 8.18 3mawA1 ASP 441 HA 0.06 0.18 1.00 -0.75 4.63 5.12 3mawA1 ASP 441 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 3mawA1 ASP 441 HB3 0.02 0.04 -0.02 -0.04 2.70 2.71 3mawA1 ALA 442 H 0.06 0.26 0.19 -0.55 8.40 8.36 3mawA1 ALA 442 HA 0.04 0.18 0.83 -0.75 4.34 4.64 3mawA1 ALA 442 HB3 0.06 0.02 -0.06 -0.04 1.41 1.39 3mawA1 THR 443 H 0.03 0.23 0.15 -0.55 8.28 8.14 3mawA1 THR 443 HA 0.06 0.19 0.97 -0.75 4.39 4.86 3mawA1 THR 443 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 3mawA1 THR 443 HG23 0.02 -0.00 -0.18 -0.04 1.22 1.02 3mawA1 TYR 444 H 0.14 0.21 0.11 -0.55 8.29 8.20 3mawA1 TYR 444 HA 0.00 0.17 0.97 -0.75 4.56 4.94 3mawA1 TYR 444 HB2 -0.00 -0.02 0.01 -0.04 3.06 3.01 3mawA1 TYR 444 HB3 -0.00 0.00 0.15 -0.04 2.98 3.09 3mawA1 TYR 444 HD2 -0.00 -0.02 -0.13 -0.04 7.15 6.95 3mawA1 TYR 444 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.76 3mawA1 GLN 445 H -0.21 0.25 0.14 -0.55 8.47 8.11 3mawA1 GLN 445 HA 0.04 0.19 0.75 -0.75 4.36 4.59 3mawA1 GLN 445 HB2 -0.01 -0.07 0.08 -0.04 2.15 2.11 3mawA1 GLN 445 HB3 0.01 0.06 -0.16 -0.04 2.02 1.88 3mawA1 GLN 445 HG2 -0.06 -0.00 -0.15 -0.04 2.40 2.15 3mawA1 GLN 445 HG3 -0.05 -0.01 -0.21 -0.04 2.39 2.08 3mawA1 GLN 445 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.86 3mawA1 GLN 445 HE22 -0.03 0.01 -0.07 -0.04 7.69 7.56 3mawA1 LYS 446 H -0.01 0.24 0.11 -0.55 8.42 8.20 3mawA1 LYS 446 HA -0.05 0.12 0.71 -0.75 4.32 4.34 3mawA1 LYS 446 HB2 0.00 0.09 -0.18 -0.04 1.87 1.74 3mawA1 LYS 446 HB3 0.01 -0.02 0.02 -0.04 1.79 1.75 3mawA1 LYS 446 HG2 -0.00 -0.02 -0.43 -0.04 1.46 0.96 3mawA1 LYS 446 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.41 3mawA1 LYS 446 HD2 0.03 0.03 -0.06 -0.04 1.69 1.64 3mawA1 LYS 446 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 3mawA1 LYS 446 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 3mawA1 LYS 446 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.81 3mawA1 ASN 447 H -0.03 0.19 0.08 -0.55 8.53 8.22 3mawA1 ASN 447 HA -0.01 0.12 0.79 -0.75 4.76 4.91 3mawA1 ASN 447 HB2 -0.02 0.00 0.16 -0.04 2.88 2.98 3mawA1 ASN 447 HB3 -0.01 0.05 -0.02 -0.04 2.79 2.77 3mawA1 ASN 447 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 3mawA1 ASN 447 HD22 -0.02 0.01 -0.00 -0.04 7.74 7.69 3mawA1 ILE 448 H -0.00 0.20 0.15 -0.55 8.25 8.05 3mawA1 ILE 448 HA -0.00 0.12 0.67 -0.75 4.18 4.21 3mawA1 ILE 448 HB 0.00 -0.01 0.13 -0.04 1.89 1.98 3mawA1 ILE 448 HG12 0.00 0.02 -0.10 -0.04 1.49 1.38 3mawA1 ILE 448 HG13 0.00 0.04 -0.11 -0.04 1.21 1.11 3mawA1 ILE 448 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.67 3mawA1 ILE 448 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 3mawA1 SER 449 H -0.00 0.24 0.15 -0.55 8.46 8.30 3mawA1 SER 449 HA -0.00 0.15 0.93 -0.75 4.49 4.81 3mawA1 SER 449 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 3mawA1 SER 449 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.89 3mawA1 ILE 450 H 0.00 0.17 0.10 -0.55 8.25 7.97 3mawA1 ILE 450 HA 0.00 0.14 0.79 -0.75 4.18 4.35 3mawA1 ILE 450 HB 0.00 0.07 0.02 -0.04 1.89 1.94 3mawA1 ILE 450 HG12 0.00 -0.03 0.09 -0.04 1.49 1.52 3mawA1 ILE 450 HG13 0.00 0.00 -0.12 -0.04 1.21 1.06 3mawA1 ILE 450 HG23 0.00 0.00 -0.08 -0.04 0.93 0.81 3mawA1 ILE 450 HD13 0.00 0.01 -0.03 -0.04 0.88 0.81 3mawA1 LEU 451 H 0.00 0.13 0.17 -0.55 8.37 8.13 3mawA1 LEU 451 HA 0.00 0.14 0.69 -0.75 4.35 4.43 3mawA1 LEU 451 HB2 0.00 -0.02 0.06 -0.04 1.64 1.64 3mawA1 LEU 451 HB3 0.00 0.01 -0.02 -0.04 1.64 1.59 3mawA1 LEU 451 HG 0.00 0.01 0.02 -0.04 1.64 1.64 3mawA1 LEU 451 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 3mawA1 LEU 451 HD23 0.00 0.02 -0.11 -0.04 0.89 0.76 3mawA1 ASP 452 H 0.00 0.18 0.08 -0.55 8.40 8.12 3mawA1 ASP 452 HA 0.00 0.17 0.75 -0.75 4.63 4.80 3mawA1 ASP 452 HB2 0.00 -0.01 0.20 -0.04 2.71 2.86 3mawA1 ASP 452 HB3 0.00 0.01 0.02 -0.04 2.70 2.70 3mawA1 SER 453 H 0.00 0.28 -0.02 -0.55 8.46 8.17 3mawA1 SER 453 HA 0.00 0.06 0.49 -0.75 4.49 4.29 3mawA1 SER 453 HB2 0.00 0.00 0.02 -0.04 3.95 3.94 3mawA1 SER 453 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 3mawA1 GLN 454 H 0.00 0.20 0.20 -0.55 8.47 8.33 3mawA1 GLN 454 HA 0.01 0.01 0.36 -0.75 4.36 3.97 3mawA1 GLN 454 HB2 0.01 -0.04 0.15 -0.04 2.15 2.22 3mawA1 GLN 454 HB3 0.01 0.05 -0.05 -0.04 2.02 1.98 3mawA1 GLN 454 HG2 0.00 -0.00 0.01 -0.04 2.40 2.38 3mawA1 GLN 454 HG3 0.00 0.11 0.12 -0.04 2.39 2.58 3mawA1 GLN 454 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 3mawA1 GLN 454 HE22 0.00 0.01 0.02 -0.04 7.69 7.67 3mawA1 VAL 455 H 0.01 0.13 0.22 -0.55 8.24 8.05 3mawA1 VAL 455 HA 0.01 0.04 0.58 -0.75 4.13 4.01 3mawA1 VAL 455 HB 0.01 0.05 0.18 -0.04 2.12 2.32 3mawA1 VAL 455 HG13 0.01 -0.07 -0.01 -0.04 0.97 0.87 3mawA1 VAL 455 HG23 0.01 0.03 0.09 -0.04 0.95 1.04 3mawA1 ILE 456 H 0.01 0.14 0.19 -0.55 8.25 8.04 3mawA1 ILE 456 HA 0.01 0.10 0.30 -0.75 4.18 3.83 3mawA1 ILE 456 HB 0.01 -0.03 0.03 -0.04 1.89 1.86 3mawA1 ILE 456 HG12 0.01 0.06 0.03 -0.04 1.49 1.54 3mawA1 ILE 456 HG13 0.01 -0.01 0.16 -0.04 1.21 1.32 3mawA1 ILE 456 HG23 0.01 -0.00 0.03 -0.04 0.93 0.92 3mawA1 ILE 456 HD13 0.01 -0.00 0.03 -0.04 0.88 0.87 3mawA1 VAL 457 H 0.02 -0.03 -0.28 -0.55 8.24 7.40 3mawA1 VAL 457 HA 0.02 0.02 0.43 -0.75 4.13 3.85 3mawA1 VAL 457 HB 0.03 -0.01 0.07 -0.04 2.12 2.17 3mawA1 VAL 457 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.81 3mawA1 VAL 457 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 3mawA1 THR 458 H 0.03 0.21 0.28 -0.55 8.28 8.26 3mawA1 THR 458 HA 0.02 0.16 0.78 -0.75 4.39 4.60 3mawA1 THR 458 HB 0.02 -0.06 -0.03 -0.04 4.32 4.21 3mawA1 THR 458 HG23 0.01 0.04 -0.28 -0.04 1.22 0.95 3mawA1 GLY 459 H 0.02 0.22 0.06 -0.55 8.43 8.18 3mawA1 GLY 459 HA2 0.04 0.15 0.83 -0.51 4.01 4.52 3mawA1 GLY 459 HA3 0.03 0.05 0.41 -0.51 4.01 3.98 3mawA1 ASN 460 H 0.02 0.32 -0.27 -0.55 8.53 8.06 3mawA1 ASN 460 HA 0.01 0.24 0.88 -0.75 4.76 5.14 3mawA1 ASN 460 HB2 0.01 0.00 0.14 -0.04 2.88 2.99 3mawA1 ASN 460 HB3 0.01 0.02 -0.09 -0.04 2.79 2.70 3mawA1 ASN 460 HD21 0.01 0.04 0.00 -0.04 7.03 7.04 3mawA1 ASN 460 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 3mawA1 LEU 461 H 0.02 0.19 -0.23 -0.55 8.37 7.81 3mawA1 LEU 461 HA 0.02 0.15 0.80 -0.75 4.35 4.56 3mawA1 LEU 461 HB2 0.03 0.03 0.05 -0.04 1.64 1.70 3mawA1 LEU 461 HB3 0.03 0.01 0.15 -0.04 1.64 1.78 3mawA1 LEU 461 HG 0.03 0.04 -0.00 -0.04 1.64 1.67 3mawA1 LEU 461 HD13 0.02 -0.03 -0.22 -0.04 0.93 0.66 3mawA1 LEU 461 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 3mawA1 ASP 462 H 0.01 0.28 0.07 -0.55 8.40 8.22 3mawA1 ASP 462 HA 0.01 0.19 0.94 -0.75 4.63 5.01 3mawA1 ASP 462 HB2 0.01 0.09 -0.04 -0.04 2.71 2.73 3mawA1 ASP 462 HB3 0.01 0.06 0.22 -0.04 2.70 2.94 3mawA1 ILE 463 H 0.01 0.34 -0.07 -0.55 8.25 7.97 3mawA1 ILE 463 HA 0.01 0.21 0.89 -0.75 4.18 4.53 3mawA1 SER 464 H 0.01 0.18 -0.32 -0.55 8.46 7.77 3mawA1 SER 464 HA 0.00 0.14 0.63 -0.75 4.49 4.52 3mawA1 SER 464 HB2 0.00 0.04 0.04 -0.04 3.95 4.00 3mawA1 SER 464 HB3 0.00 0.06 0.04 -0.04 3.93 3.99 3mawA1 THR 465 H 0.00 0.18 -0.07 -0.55 8.28 7.84 3mawA1 THR 465 HA 0.00 0.12 0.42 -0.75 4.39 4.18 3mawA1 THR 465 HB 0.00 0.02 0.05 -0.04 4.32 4.35 3mawA1 THR 465 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 3mawA1 GLU 466 H 0.00 0.05 -0.38 -0.55 8.60 7.73 3mawA1 GLU 466 HA 0.00 0.16 0.61 -0.75 4.29 4.31 3mawA1 GLU 466 HB2 0.00 0.05 0.05 -0.04 2.09 2.15 3mawA1 GLU 466 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 3mawA1 GLU 466 HG2 0.00 0.06 0.00 -0.04 2.34 2.36 3mawA1 GLU 466 HG3 0.00 0.04 -0.05 -0.04 2.34 2.30 3mawA1 LEU 467 H 0.00 0.30 -0.11 -0.55 8.37 8.02 3mawA1 LEU 467 HA 0.00 0.06 0.44 -0.75 4.35 4.11 3mawA1 LEU 467 HB2 0.00 0.14 0.21 -0.04 1.64 1.96 3mawA1 LEU 467 HB3 0.00 -0.05 0.26 -0.04 1.64 1.80 3mawA1 LEU 467 HG 0.00 -0.02 -0.14 -0.04 1.64 1.44 3mawA1 LEU 467 HD13 0.00 -0.00 0.06 -0.04 0.93 0.95 3mawA1 LEU 467 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.85 3mawA1 GLY 468 H 0.00 0.76 -0.10 -0.55 8.43 8.54 3mawA1 GLY 468 HA2 0.00 0.02 0.45 -0.51 4.01 3.97 3mawA1 GLY 468 HA3 0.00 0.12 0.29 -0.51 4.01 3.92 3mawA1 ASN 469 H 0.00 0.32 -0.34 -0.55 8.53 7.97 3mawA1 ASN 469 HA 0.00 0.02 0.42 -0.75 4.76 4.45 3mawA1 ASN 469 HB2 0.00 0.12 0.15 -0.04 2.88 3.11 3mawA1 ASN 469 HB3 0.00 -0.04 0.11 -0.04 2.79 2.83 3mawA1 ASN 469 HD21 0.00 -0.04 0.04 -0.04 7.03 6.99 3mawA1 ASN 469 HD22 0.00 -0.04 0.05 -0.04 7.74 7.71 3mawA1 VAL 470 H 0.00 0.30 -0.73 -0.55 8.24 7.27 3mawA1 VAL 470 HA 0.00 0.12 0.84 -0.75 4.13 4.33 3mawA1 VAL 470 HB 0.00 0.18 0.20 -0.04 2.12 2.46 3mawA1 VAL 470 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.84 3mawA1 VAL 470 HG23 0.00 0.08 0.00 -0.04 0.95 0.99 3mawA1 ASN 471 H 0.00 0.51 0.19 -0.55 8.53 8.69 3mawA1 ASN 471 HA 0.00 0.03 0.44 -0.75 4.76 4.48 3mawA1 ASN 471 HB2 0.00 0.03 0.16 -0.04 2.88 3.03 3mawA1 ASN 471 HB3 0.00 0.05 0.13 -0.04 2.79 2.93 3mawA1 ASN 471 HD21 0.00 -0.00 0.02 -0.04 7.03 7.00 3mawA1 ASN 471 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 3mawA1 ASN 472 H 0.00 0.26 -0.55 -0.55 8.53 7.69 3mawA1 ASN 472 HA 0.00 0.14 0.84 -0.75 4.76 4.99 3mawA1 SER 473 H 0.00 0.27 -0.22 -0.55 8.46 7.96 3mawA1 SER 473 HA 0.00 0.02 0.50 -0.75 4.49 4.26 3mawA1 SER 473 HB2 0.00 0.23 0.28 -0.04 3.95 4.42 3mawA1 SER 473 HB3 0.00 0.01 0.25 -0.04 3.93 4.15 3mawA1 ILE 474 H 0.00 0.60 -0.19 -0.55 8.25 8.11 3mawA1 ILE 474 HA -0.00 0.05 0.47 -0.75 4.18 3.95 3mawA1 ILE 474 HB 0.00 0.08 0.02 -0.04 1.89 1.95 3mawA1 ILE 474 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.42 3mawA1 ILE 474 HG13 -0.00 0.22 0.07 -0.04 1.21 1.46 3mawA1 ILE 474 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 3mawA1 ILE 474 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 3mawA1 SER 475 H 0.00 0.26 -0.43 -0.55 8.46 7.74 3mawA1 SER 475 HA 0.00 0.04 0.46 -0.75 4.49 4.24 3mawA1 SER 475 HB2 0.00 0.07 0.16 -0.04 3.95 4.14 3mawA1 SER 475 HB3 0.00 0.23 0.18 -0.04 3.93 4.30 3mawA1 ASN 476 H 0.00 0.39 -0.15 -0.55 8.53 8.22 3mawA1 ASN 476 HA 0.00 0.02 0.49 -0.75 4.76 4.52 3mawA1 ASN 476 HB2 0.00 0.13 0.13 -0.04 2.88 3.10 3mawA1 ASN 476 HB3 0.00 -0.02 0.07 -0.04 2.79 2.80 3mawA1 ASN 476 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 3mawA1 ASN 476 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 3mawA1 ALA 477 H 0.00 0.33 -0.44 -0.55 8.40 7.74 3mawA1 ALA 477 HA 0.00 0.07 0.62 -0.75 4.34 4.27 3mawA1 ALA 477 HB3 0.00 0.04 0.11 -0.04 1.41 1.51 3mawA1 LEU 478 H 0.00 0.38 -0.22 -0.55 8.37 7.99 3mawA1 LEU 478 HA 0.00 0.09 0.58 -0.75 4.35 4.27 3mawA1 ASP 479 H 0.00 0.42 -0.04 -0.55 8.40 8.23 3mawA1 ASP 479 HA 0.00 0.10 0.66 -0.75 4.63 4.63 3mawA1 ASP 479 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 3mawA1 ASP 479 HB3 0.00 0.04 0.09 -0.04 2.70 2.79 3mawA1 LYS 480 H 0.00 0.40 -0.20 -0.55 8.42 8.06 3mawA1 LYS 480 HA 0.00 0.05 0.52 -0.75 4.32 4.14 3mawA1 LEU 481 H 0.00 0.17 -0.69 -0.55 8.37 7.31 3mawA1 LEU 481 HA 0.00 0.08 0.66 -0.75 4.35 4.34 3mawA1 LEU 481 HB2 0.00 0.22 0.14 -0.04 1.64 1.97 3mawA1 LEU 481 HB3 0.00 0.15 0.09 -0.04 1.64 1.84 3mawA1 LEU 481 HG 0.00 -0.04 0.07 -0.04 1.64 1.63 3mawA1 LEU 481 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 3mawA1 LEU 481 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 3mawA1 GLU 482 H 0.00 0.22 -0.17 -0.55 8.60 8.10 3mawA1 GLU 482 HA 0.00 0.04 0.44 -0.75 4.29 4.02 3mawA1 GLU 483 H 0.00 0.45 -0.23 -0.55 8.60 8.28 3mawA1 GLU 483 HA 0.00 0.06 0.45 -0.75 4.29 4.05 3mawA1 SER 484 H 0.00 0.26 -0.36 -0.55 8.46 7.82 3mawA1 SER 484 HA 0.00 0.04 0.45 -0.75 4.49 4.22 3mawA1 SER 484 HB2 0.00 0.01 0.14 -0.04 3.95 4.07 3mawA1 SER 484 HB3 0.00 0.12 0.24 -0.04 3.93 4.25 3mawA1 ASN 485 H 0.00 0.69 -0.07 -0.55 8.53 8.60 3mawA1 ASN 485 HA 0.00 0.03 0.39 -0.75 4.76 4.43 3mawA1 ASN 485 HB2 0.00 0.07 0.11 -0.04 2.88 3.02 3mawA1 ASN 485 HB3 0.00 0.05 0.04 -0.04 2.79 2.85 3mawA1 ASN 485 HD21 0.00 -0.02 0.01 -0.04 7.03 6.97 3mawA1 ASN 485 HD22 0.00 0.01 -0.00 -0.04 7.74 7.70 3mawA1 SER 486 H 0.00 0.31 -0.59 -0.55 8.46 7.63 3mawA1 SER 486 HA 0.00 0.08 0.76 -0.75 4.49 4.57 3mawA1 SER 486 HB2 0.00 0.05 0.09 -0.04 3.95 4.05 3mawA1 SER 486 HB3 0.00 0.07 0.13 -0.04 3.93 4.09 3mawA1 LYS 487 H 0.00 0.43 -0.20 -0.55 8.42 8.10 3mawA1 LYS 487 HA 0.00 0.06 0.58 -0.75 4.32 4.21 3mawA1 LEU 488 H 0.00 0.18 -0.56 -0.55 8.37 7.45 3mawA1 LEU 488 HA 0.00 0.14 0.63 -0.75 4.35 4.37 3mawA1 LEU 488 HB2 0.00 0.16 0.02 -0.04 1.64 1.78 3mawA1 LEU 488 HB3 0.00 -0.03 0.03 -0.04 1.64 1.59 3mawA1 LEU 488 HG 0.00 0.14 -0.03 -0.04 1.64 1.71 3mawA1 LEU 488 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 3mawA1 LEU 488 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 3mawA1 ASP 489 H 0.00 0.22 -0.30 -0.55 8.40 7.77 3mawA1 ASP 489 HA 0.00 0.05 0.43 -0.75 4.63 4.36 3mawA1 ASP 489 HB2 0.00 0.17 0.08 -0.04 2.71 2.92 3mawA1 ASP 489 HB3 0.00 -0.05 0.12 -0.04 2.70 2.74 3mawA1 LYS 490 H 0.00 0.14 -0.90 -0.55 8.42 7.10 3mawA1 LYS 490 HA 0.00 0.16 0.76 -0.75 4.32 4.50 3mawA1 VAL 491 H 0.00 0.33 -0.36 -0.55 8.24 7.65 3mawA1 VAL 491 HA 0.00 0.12 0.99 -0.75 4.13 4.50 3mawA1 VAL 491 HB 0.00 0.08 0.11 -0.04 2.12 2.27 3mawA1 VAL 491 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 3mawA1 VAL 491 HG23 0.00 -0.03 -0.05 -0.04 0.95 0.83 3mawA1 ASN 492 H 0.00 0.14 0.13 -0.55 8.53 8.26 3mawA1 ASN 492 HA 0.00 0.18 0.85 -0.75 4.76 5.04 3mawA1 VAL 493 H 0.00 0.13 0.06 -0.55 8.24 7.87 3mawA1 VAL 493 HA 0.00 0.11 0.26 -0.75 4.13 3.74