============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 10 0.840 133.995 17.842 47.469 -99.200 -91.000 HIS 13 0.900 130.806 6.751 47.765 -99.200 -91.000 TYR 26 0.840 137.267 20.696 42.164 -99.200 -91.000 PHE 30 1.000 145.802 26.551 42.235 -99.200 -91.000 HIS 31 0.900 148.527 30.414 36.505 -99.200 -91.000 HIS 34 0.900 154.279 26.932 44.088 -99.200 -91.000 PHE 56 1.000 145.258 25.352 31.022 -99.200 -91.000 TRP 60 1.040 143.507 32.881 30.532 -99.200 -91.000 TRP6 60 1.020 143.997 31.828 28.474 -99.200 -91.000 PHE 62 1.000 147.928 25.618 35.828 -99.200 -91.000 TYR 63 0.840 140.326 22.083 36.692 -99.200 -91.000 HIS 67 0.900 141.806 10.849 45.600 -99.200 -91.000 PHE 70 1.000 136.667 10.548 55.178 -99.200 -91.000 TYR 78 0.840 138.553 12.858 59.267 -99.200 -91.000 HIS 84 0.900 148.148 31.355 44.824 -99.200 -91.000 TYR 94 0.840 139.499 22.525 61.256 -99.200 -91.000 TRP 95 1.040 133.840 16.867 55.651 -99.200 -91.000 TRP6 95 1.020 133.215 15.040 57.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mwaM1 ILE 1 HA -0.05 -0.06 0.14 -0.75 4.18 3.46 1mwaM1 ILE 1 HB 0.04 -0.19 0.07 -0.04 1.89 1.77 1mwaM1 ILE 1 HG12 -0.00 -0.02 0.01 -0.04 1.49 1.43 1mwaM1 ILE 1 HG13 0.02 0.00 -0.01 -0.04 1.21 1.17 1mwaM1 ILE 1 HG23 0.00 -0.00 -0.05 -0.04 0.93 0.84 1mwaM1 ILE 1 HD13 0.03 0.00 -0.00 -0.04 0.88 0.87 1mwaM1 GLN 2 H 0.07 0.21 -0.14 -0.55 8.47 8.07 1mwaM1 GLN 2 HA 0.25 0.50 0.29 -0.75 4.36 4.64 1mwaM1 GLN 2 HB2 0.20 -0.05 0.22 -0.04 2.15 2.48 1mwaM1 GLN 2 HB3 0.09 0.09 0.10 -0.04 2.02 2.27 1mwaM1 GLN 2 HG2 0.06 -0.06 -0.12 -0.04 2.40 2.24 1mwaM1 GLN 2 HG3 0.12 -0.02 0.08 -0.04 2.39 2.53 1mwaM1 GLN 2 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 1mwaM1 GLN 2 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.58 1mwaM1 LYS 3 H 0.20 0.23 0.11 -0.55 8.42 8.40 1mwaM1 LYS 3 HA 0.11 0.12 1.09 -0.75 4.32 4.89 1mwaM1 LYS 3 HB2 0.09 -0.05 -0.13 -0.04 1.87 1.73 1mwaM1 LYS 3 HB3 0.09 0.09 0.05 -0.04 1.79 1.98 1mwaM1 LYS 3 HG2 0.05 0.21 -0.10 -0.04 1.46 1.57 1mwaM1 LYS 3 HG3 0.06 -0.07 0.09 -0.04 1.46 1.50 1mwaM1 LYS 3 HD2 0.06 -0.06 -0.01 -0.04 1.69 1.64 1mwaM1 LYS 3 HD3 0.07 0.02 -0.02 -0.04 1.68 1.71 1mwaM1 LYS 3 HE2 0.05 0.10 0.00 -0.04 2.99 3.10 1mwaM1 LYS 3 HE3 0.04 -0.05 0.01 -0.04 2.99 2.96 1mwaM1 THR 4 H 0.07 0.10 0.12 -0.55 8.28 8.02 1mwaM1 THR 4 HA -0.05 -0.09 0.31 -0.75 4.39 3.81 1mwaM1 THR 4 HB 0.02 0.09 0.00 -0.04 4.32 4.39 1mwaM1 THR 4 HG23 0.06 -0.02 -0.03 -0.04 1.22 1.19 1mwaM1 PRO 5 HA 0.09 0.31 0.23 -0.51 4.44 4.57 1mwaM1 PRO 5 HB2 -0.08 -0.05 0.02 -0.04 2.28 2.13 1mwaM1 PRO 5 HB3 -0.23 -0.03 -0.01 -0.04 2.02 1.72 1mwaM1 PRO 5 HG2 -0.10 0.03 -0.11 -0.04 2.03 1.80 1mwaM1 PRO 5 HG3 -0.28 -0.01 -0.09 -0.04 2.03 1.61 1mwaM1 PRO 5 HD2 -0.10 0.01 0.12 -0.04 3.68 3.66 1mwaM1 PRO 5 HD3 -0.61 0.07 0.05 -0.04 3.65 3.12 1mwaM1 GLN 6 H 0.08 0.07 0.35 -0.55 8.47 8.42 1mwaM1 GLN 6 HA 0.04 0.14 0.82 -0.75 4.36 4.62 1mwaM1 GLN 6 HB2 0.07 -0.15 0.06 -0.04 2.15 2.09 1mwaM1 GLN 6 HB3 0.07 0.00 0.00 -0.04 2.02 2.05 1mwaM1 GLN 6 HG2 0.06 0.14 -0.22 -0.04 2.40 2.34 1mwaM1 GLN 6 HG3 0.05 -0.09 -0.09 -0.04 2.39 2.22 1mwaM1 GLN 6 HE21 0.04 -0.08 -0.05 -0.04 6.97 6.83 1mwaM1 GLN 6 HE22 0.05 0.08 -0.09 -0.04 7.69 7.69 1mwaM1 ILE 7 H 0.06 0.20 0.15 -0.55 8.25 8.10 1mwaM1 ILE 7 HA 0.09 0.40 1.19 -0.75 4.18 5.10 1mwaM1 ILE 7 HB 0.06 -0.01 -0.06 -0.04 1.89 1.84 1mwaM1 ILE 7 HG12 0.00 0.04 -0.16 -0.04 1.49 1.33 1mwaM1 ILE 7 HG13 0.00 0.00 -0.43 -0.04 1.21 0.74 1mwaM1 ILE 7 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.77 1mwaM1 ILE 7 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 1mwaM1 GLN 8 H 0.18 0.27 0.12 -0.55 8.47 8.50 1mwaM1 GLN 8 HA 0.19 0.14 0.75 -0.75 4.36 4.68 1mwaM1 GLN 8 HB2 0.31 0.03 -0.01 -0.04 2.15 2.44 1mwaM1 GLN 8 HB3 0.40 -0.02 -0.01 -0.04 2.02 2.35 1mwaM1 GLN 8 HG2 0.11 0.07 0.07 -0.04 2.40 2.61 1mwaM1 GLN 8 HG3 0.11 0.02 -0.12 -0.04 2.39 2.36 1mwaM1 GLN 8 HE21 -0.17 -0.05 -0.04 -0.04 6.97 6.67 1mwaM1 GLN 8 HE22 -0.04 0.14 -0.03 -0.04 7.69 7.72 1mwaM1 VAL 9 H 0.23 0.20 0.10 -0.55 8.24 8.22 1mwaM1 VAL 9 HA 0.00 0.41 1.02 -0.75 4.13 4.80 1mwaM1 VAL 9 HB 0.26 -0.01 -0.02 -0.04 2.12 2.30 1mwaM1 VAL 9 HG13 0.05 0.01 -0.16 -0.04 0.97 0.82 1mwaM1 VAL 9 HG23 0.05 -0.00 -0.10 -0.04 0.95 0.85 1mwaM1 TYR 10 H -0.32 0.52 0.32 -0.55 8.29 8.25 1mwaM1 TYR 10 HA 0.55 -0.01 0.60 -0.75 4.56 4.95 1mwaM1 TYR 10 HB2 0.15 0.07 0.03 -0.04 3.06 3.26 1mwaM1 TYR 10 HB3 0.16 0.12 -0.14 -0.04 2.98 3.08 1mwaM1 TYR 10 HD2 0.04 0.13 -0.50 -0.04 7.15 6.78 1mwaM1 TYR 10 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 1mwaM1 SER 11 H 0.60 0.08 0.12 -0.55 8.46 8.71 1mwaM1 SER 11 HA -0.10 0.06 0.52 -0.75 4.49 4.21 1mwaM1 SER 11 HB2 0.26 -0.08 0.13 -0.04 3.95 4.22 1mwaM1 SER 11 HB3 0.54 -0.07 0.12 -0.04 3.93 4.47 1mwaM1 ARG 12 H 0.16 -0.07 0.22 -0.55 8.46 8.22 1mwaM1 ARG 12 HA 0.07 0.20 0.82 -0.75 4.34 4.67 1mwaM1 ARG 12 HB2 0.05 0.20 0.06 -0.04 1.90 2.17 1mwaM1 ARG 12 HB3 0.19 -0.08 0.05 -0.04 1.80 1.92 1mwaM1 ARG 12 HG2 -0.24 -0.02 -0.08 -0.04 1.67 1.29 1mwaM1 ARG 12 HG3 -0.03 0.02 -0.01 -0.04 1.67 1.61 1mwaM1 ARG 12 HD2 -0.04 -0.03 -0.07 -0.04 3.22 3.05 1mwaM1 ARG 12 HD3 0.01 0.04 -0.08 -0.04 3.22 3.15 1mwaM1 HIS 13 H 0.28 -0.06 0.17 -0.55 8.41 8.26 1mwaM1 HIS 13 HA 0.05 0.22 0.80 -0.75 4.63 4.94 1mwaM1 HIS 13 HB2 0.04 -0.03 0.02 -0.04 3.26 3.26 1mwaM1 HIS 13 HB3 0.03 0.08 0.07 -0.04 3.20 3.34 1mwaM1 HIS 13 HD2 0.05 -0.15 -0.02 -0.04 6.97 6.81 1mwaM1 HIS 13 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 1mwaM1 PRO 14 HA 0.12 0.07 0.44 -0.51 4.44 4.55 1mwaM1 PRO 14 HB2 0.07 0.01 0.11 -0.04 2.28 2.43 1mwaM1 PRO 14 HB3 0.06 0.04 0.08 -0.04 2.02 2.15 1mwaM1 PRO 14 HG2 0.05 0.01 0.08 -0.04 2.03 2.13 1mwaM1 PRO 14 HG3 0.05 0.05 0.06 -0.04 2.03 2.15 1mwaM1 PRO 14 HD2 0.13 0.08 0.18 -0.04 3.68 4.03 1mwaM1 PRO 14 HD3 0.06 0.17 0.17 -0.04 3.65 4.01 1mwaM1 PRO 15 HA 0.13 0.04 0.36 -0.51 4.44 4.46 1mwaM1 PRO 15 HB2 0.16 -0.01 0.00 -0.04 2.28 2.40 1mwaM1 PRO 15 HB3 0.38 -0.06 0.09 -0.04 2.02 2.39 1mwaM1 PRO 15 HG2 0.31 0.04 0.13 -0.04 2.03 2.47 1mwaM1 PRO 15 HG3 0.51 -0.01 0.13 -0.04 2.03 2.62 1mwaM1 PRO 15 HD2 0.13 0.09 0.19 -0.04 3.68 4.05 1mwaM1 PRO 15 HD3 0.20 0.15 0.19 -0.04 3.65 4.15 1mwaM1 GLU 16 H 0.04 0.13 -0.04 -0.55 8.60 8.18 1mwaM1 GLU 16 HA 0.03 -0.01 0.43 -0.75 4.29 4.00 1mwaM1 GLU 16 HB2 0.03 0.24 -0.13 -0.04 2.09 2.18 1mwaM1 GLU 16 HB3 0.00 -0.03 0.06 -0.04 1.99 1.98 1mwaM1 GLU 16 HG2 0.01 0.09 -0.13 -0.04 2.34 2.27 1mwaM1 GLU 16 HG3 0.02 -0.04 0.06 -0.04 2.34 2.33 1mwaM1 ASN 17 H 0.03 0.08 0.03 -0.55 8.53 8.13 1mwaM1 ASN 17 HA 0.02 0.21 0.29 -0.75 4.76 4.51 1mwaM1 ASN 17 HB2 0.02 0.02 0.08 -0.04 2.88 2.96 1mwaM1 ASN 17 HB3 0.03 -0.00 0.04 -0.04 2.79 2.81 1mwaM1 ASN 17 HD21 0.04 0.03 -0.05 -0.04 7.03 7.01 1mwaM1 ASN 17 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 1mwaM1 GLY 18 H -0.02 0.69 0.28 -0.55 8.43 8.83 1mwaM1 GLY 18 HA2 -0.02 -0.04 0.33 -0.51 4.01 3.76 1mwaM1 GLY 18 HA3 -0.01 0.05 0.49 -0.51 4.01 4.03 1mwaM1 LYS 19 H -0.07 0.38 -0.22 -0.55 8.42 7.95 1mwaM1 LYS 19 HA -0.06 0.19 0.96 -0.75 4.32 4.65 1mwaM1 LYS 19 HB2 -0.05 0.02 0.14 -0.04 1.87 1.93 1mwaM1 LYS 19 HB3 -0.05 -0.00 -0.03 -0.04 1.79 1.66 1mwaM1 LYS 19 HG2 -0.02 0.18 -0.20 -0.04 1.46 1.38 1mwaM1 LYS 19 HG3 -0.02 -0.07 -0.04 -0.04 1.46 1.29 1mwaM1 LYS 19 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1mwaM1 LYS 19 HD3 -0.03 0.10 -0.21 -0.04 1.68 1.51 1mwaM1 LYS 19 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1mwaM1 LYS 19 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.86 1mwaM1 PRO 20 HA -0.17 0.06 0.49 -0.51 4.44 4.31 1mwaM1 PRO 20 HB2 -0.05 0.01 0.17 -0.04 2.28 2.37 1mwaM1 PRO 20 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.96 1mwaM1 PRO 20 HG2 -0.04 0.01 0.10 -0.04 2.03 2.06 1mwaM1 PRO 20 HG3 -0.05 -0.01 0.04 -0.04 2.03 1.97 1mwaM1 PRO 20 HD2 -0.05 0.08 0.23 -0.04 3.68 3.89 1mwaM1 PRO 20 HD3 -0.05 0.34 0.30 -0.04 3.65 4.19 1mwaM1 ASN 21 H -0.32 0.68 0.51 -0.55 8.53 8.85 1mwaM1 ASN 21 HA -0.02 0.17 0.85 -0.75 4.76 5.00 1mwaM1 ASN 21 HB2 -0.18 0.14 0.09 -0.04 2.88 2.89 1mwaM1 ASN 21 HB3 0.29 -0.09 0.14 -0.04 2.79 3.10 1mwaM1 ASN 21 HD21 0.23 -0.12 -0.03 -0.04 7.03 7.07 1mwaM1 ASN 21 HD22 0.04 0.13 -0.13 -0.04 7.74 7.74 1mwaM1 ILE 22 H 0.37 0.09 0.09 -0.55 8.25 8.24 1mwaM1 ILE 22 HA 0.13 0.11 0.62 -0.75 4.18 4.28 1mwaM1 ILE 22 HB 0.13 -0.09 0.05 -0.04 1.89 1.94 1mwaM1 ILE 22 HG12 0.11 -0.02 -0.09 -0.04 1.49 1.45 1mwaM1 ILE 22 HG13 0.10 0.14 0.06 -0.04 1.21 1.48 1mwaM1 ILE 22 HG23 0.07 0.03 -0.24 -0.04 0.93 0.74 1mwaM1 ILE 22 HD13 0.10 -0.08 -0.35 -0.04 0.88 0.50 1mwaM1 LEU 23 H -0.84 0.44 0.11 -0.55 8.37 7.54 1mwaM1 LEU 23 HA -0.79 0.04 0.55 -0.75 4.35 3.40 1mwaM1 LEU 23 HB2 -2.58 -0.07 0.02 -0.04 1.64 -1.03 1mwaM1 LEU 23 HB3 -0.87 0.04 0.06 -0.04 1.64 0.83 1mwaM1 LEU 23 HG -0.56 0.12 -0.12 -0.04 1.64 1.04 1mwaM1 LEU 23 HD13 -1.20 -0.00 -0.16 -0.04 0.93 -0.48 1mwaM1 LEU 23 HD23 -0.47 -0.02 -0.14 -0.04 0.89 0.23 1mwaM1 ASN 24 H -0.51 0.28 0.29 -0.55 8.53 8.04 1mwaM1 ASN 24 HA -0.24 0.30 1.06 -0.75 4.76 5.14 1mwaM1 ASN 24 HB2 -0.77 0.27 0.07 -0.04 2.88 2.41 1mwaM1 ASN 24 HB3 -0.96 -0.06 -0.05 -0.04 2.79 1.68 1mwaM1 ASN 24 HD21 -0.13 -0.07 -0.17 -0.04 7.03 6.62 1mwaM1 ASN 24 HD22 -0.18 0.07 -0.27 -0.04 7.74 7.32 1mwaM1 CYS 25 H -0.12 0.56 0.26 -0.55 8.50 8.65 1mwaM1 CYS 25 HA -0.04 0.19 0.75 -0.75 4.58 4.72 1mwaM1 CYS 25 HB2 -0.08 0.00 -0.16 -0.04 2.97 2.69 1mwaM1 CYS 25 HB3 -0.04 -0.03 0.12 -0.04 2.97 2.99 1mwaM1 TYR 26 H 0.25 0.59 0.22 -0.55 8.29 8.79 1mwaM1 TYR 26 HA 0.10 0.12 0.92 -0.75 4.56 4.94 1mwaM1 TYR 26 HB2 0.29 -0.00 0.05 -0.04 3.06 3.36 1mwaM1 TYR 26 HB3 0.23 -0.02 0.17 -0.04 2.98 3.32 1mwaM1 TYR 26 HD2 0.10 -0.03 -0.11 -0.04 7.15 7.07 1mwaM1 TYR 26 HE2 0.02 -0.03 -0.12 -0.04 6.85 6.68 1mwaM1 VAL 27 H -0.02 0.60 0.38 -0.55 8.24 8.65 1mwaM1 VAL 27 HA 0.04 0.53 1.14 -0.75 4.13 5.08 1mwaM1 VAL 27 HB 0.02 -0.02 0.11 -0.04 2.12 2.20 1mwaM1 VAL 27 HG13 -0.13 -0.01 -0.11 -0.04 0.97 0.68 1mwaM1 VAL 27 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.68 1mwaM1 THR 28 H 0.09 0.35 0.42 -0.55 8.28 8.59 1mwaM1 THR 28 HA 0.18 0.22 0.95 -0.75 4.39 4.98 1mwaM1 THR 28 HB 0.00 -0.10 0.09 -0.04 4.32 4.28 1mwaM1 THR 28 HG23 -0.36 -0.01 -0.37 -0.04 1.22 0.44 1mwaM1 GLN 29 H 0.08 0.17 0.17 -0.55 8.47 8.34 1mwaM1 GLN 29 HA 0.08 -0.07 0.34 -0.75 4.36 3.95 1mwaM1 GLN 29 HB2 0.08 0.24 0.08 -0.04 2.15 2.51 1mwaM1 GLN 29 HB3 0.07 -0.00 0.16 -0.04 2.02 2.20 1mwaM1 GLN 29 HG2 0.04 -0.06 -0.02 -0.04 2.40 2.33 1mwaM1 GLN 29 HG3 0.05 -0.10 -0.37 -0.04 2.39 1.93 1mwaM1 GLN 29 HE21 0.03 0.00 -0.04 -0.04 6.97 6.92 1mwaM1 GLN 29 HE22 0.03 -0.04 -0.06 -0.04 7.69 7.57 1mwaM1 PHE 30 H -0.05 0.12 -0.10 -0.55 8.34 7.76 1mwaM1 PHE 30 HA -0.08 0.65 0.91 -0.75 4.62 5.35 1mwaM1 PHE 30 HB2 -0.55 -0.06 0.05 -0.04 3.15 2.55 1mwaM1 PHE 30 HB3 -0.18 -0.06 -0.15 -0.04 3.06 2.63 1mwaM1 PHE 30 HD2 -0.01 -0.02 -0.22 -0.04 7.28 6.98 1mwaM1 PHE 30 HE2 -0.06 0.06 -0.20 -0.04 7.38 7.14 1mwaM1 PHE 30 HZ -0.01 0.01 -0.19 -0.04 7.32 7.09 1mwaM1 HIS 31 H 0.37 0.23 0.06 -0.55 8.41 8.53 1mwaM1 HIS 31 HA 0.01 0.00 0.07 -0.75 4.63 3.95 1mwaM1 HIS 31 HB2 0.08 0.18 -0.36 -0.04 3.26 3.13 1mwaM1 HIS 31 HB3 0.11 0.01 -0.30 -0.04 3.20 2.97 1mwaM1 HIS 31 HD2 0.26 0.09 -0.16 -0.04 6.97 7.12 1mwaM1 HIS 31 HE1 -0.08 -0.05 0.02 -0.04 7.75 7.60 1mwaM1 PRO 32 HA 0.41 0.13 0.33 -0.51 4.44 4.80 1mwaM1 PRO 32 HB2 0.16 -0.01 0.04 -0.04 2.28 2.43 1mwaM1 PRO 32 HB3 0.09 0.01 0.14 -0.04 2.02 2.22 1mwaM1 PRO 32 HG2 0.07 -0.01 0.11 -0.04 2.03 2.17 1mwaM1 PRO 32 HG3 0.13 0.12 0.13 -0.04 2.03 2.37 1mwaM1 PRO 32 HD2 0.05 -0.04 0.28 -0.04 3.68 3.94 1mwaM1 PRO 32 HD3 0.16 0.27 0.43 -0.04 3.65 4.48 1mwaM1 PRO 33 HA -0.63 0.09 0.42 -0.51 4.44 3.81 1mwaM1 PRO 33 HB2 -0.55 0.02 -0.06 -0.04 2.28 1.65 1mwaM1 PRO 33 HB3 -2.82 0.03 0.06 -0.04 2.02 -0.75 1mwaM1 PRO 33 HG2 -0.24 -0.02 0.08 -0.04 2.03 1.81 1mwaM1 PRO 33 HG3 -0.44 0.06 0.06 -0.04 2.03 1.67 1mwaM1 PRO 33 HD2 -0.16 0.11 0.23 -0.04 3.68 3.82 1mwaM1 PRO 33 HD3 -0.89 0.17 0.15 -0.04 3.65 3.04 1mwaM1 HIS 34 H 0.07 0.03 -0.11 -0.55 8.41 7.85 1mwaM1 HIS 34 HA -0.02 0.06 0.43 -0.75 4.63 4.34 1mwaM1 HIS 34 HB2 -0.03 0.02 0.05 -0.04 3.26 3.26 1mwaM1 HIS 34 HB3 -0.05 -0.04 0.08 -0.04 3.20 3.15 1mwaM1 HIS 34 HD2 -0.05 -0.03 -0.04 -0.04 6.97 6.81 1mwaM1 HIS 34 HE1 -0.05 0.00 -0.10 -0.04 7.75 7.56 1mwaM1 ILE 35 H 0.00 0.19 0.16 -0.55 8.25 8.06 1mwaM1 ILE 35 HA -0.35 0.10 0.60 -0.75 4.18 3.77 1mwaM1 ILE 35 HB -0.11 0.13 -0.47 -0.04 1.89 1.40 1mwaM1 ILE 35 HG12 -0.78 -0.05 -0.14 -0.04 1.49 0.48 1mwaM1 ILE 35 HG13 -0.31 -0.03 -0.05 -0.04 1.21 0.78 1mwaM1 ILE 35 HG23 -0.08 -0.02 -0.28 -0.04 0.93 0.50 1mwaM1 ILE 35 HD13 -0.37 0.01 0.03 -0.04 0.88 0.51 1mwaM1 GLU 36 H -0.14 0.26 0.16 -0.55 8.60 8.33 1mwaM1 GLU 36 HA -0.03 0.14 0.81 -0.75 4.29 4.46 1mwaM1 GLU 36 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 1mwaM1 GLU 36 HB3 -0.05 -0.08 0.25 -0.04 1.99 2.07 1mwaM1 GLU 36 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.23 1mwaM1 GLU 36 HG3 -0.03 0.02 -0.20 -0.04 2.34 2.10 1mwaM1 ILE 37 H -0.04 0.30 0.18 -0.55 8.25 8.14 1mwaM1 ILE 37 HA -0.05 0.35 0.97 -0.75 4.18 4.69 1mwaM1 ILE 37 HB -0.04 -0.02 -0.07 -0.04 1.89 1.72 1mwaM1 ILE 37 HG12 -0.03 0.01 0.01 -0.04 1.49 1.44 1mwaM1 ILE 37 HG13 -0.02 0.02 -0.06 -0.04 1.21 1.10 1mwaM1 ILE 37 HG23 -0.10 -0.02 -0.40 -0.04 0.93 0.37 1mwaM1 ILE 37 HD13 -0.00 0.00 -0.15 -0.04 0.88 0.69 1mwaM1 GLN 38 H -0.04 0.35 0.25 -0.55 8.47 8.48 1mwaM1 GLN 38 HA -0.04 0.17 0.71 -0.75 4.36 4.44 1mwaM1 GLN 38 HB2 -0.03 0.04 -0.04 -0.04 2.15 2.08 1mwaM1 GLN 38 HB3 -0.03 0.10 -0.14 -0.04 2.02 1.91 1mwaM1 GLN 38 HG2 -0.04 -0.12 0.07 -0.04 2.40 2.27 1mwaM1 GLN 38 HG3 -0.03 -0.01 -0.10 -0.04 2.39 2.20 1mwaM1 GLN 38 HE21 -0.02 -0.02 -0.18 -0.04 6.97 6.71 1mwaM1 GLN 38 HE22 -0.02 0.07 -0.16 -0.04 7.69 7.53 1mwaM1 MET 39 H -0.05 0.25 0.10 -0.55 8.47 8.22 1mwaM1 MET 39 HA -0.07 0.17 0.89 -0.75 4.52 4.76 1mwaM1 MET 39 HB2 -0.08 0.01 0.13 -0.04 2.15 2.17 1mwaM1 MET 39 HB3 -0.09 0.06 0.02 -0.04 2.03 1.98 1mwaM1 MET 39 HG2 -0.11 0.03 -0.15 -0.04 2.63 2.35 1mwaM1 MET 39 HG3 -0.08 -0.04 -0.19 -0.04 2.56 2.21 1mwaM1 MET 39 HE3 -0.26 0.01 -0.47 -0.04 2.10 1.33 1mwaM1 LEU 40 H -0.06 0.43 0.19 -0.55 8.37 8.38 1mwaM1 LEU 40 HA -0.04 0.07 0.25 -0.75 4.35 3.87 1mwaM1 LEU 40 HB2 -0.10 -0.03 0.04 -0.04 1.64 1.50 1mwaM1 LEU 40 HB3 -0.06 -0.50 -0.00 -0.04 1.64 1.03 1mwaM1 LEU 40 HG -0.05 0.09 -0.22 -0.04 1.64 1.42 1mwaM1 LEU 40 HD13 -0.06 -0.00 -0.22 -0.04 0.93 0.61 1mwaM1 LEU 40 HD23 -0.10 -0.01 -0.14 -0.04 0.89 0.59 1mwaM1 LYS 41 H -0.07 -0.20 -0.13 -0.55 8.42 7.46 1mwaM1 LYS 41 HA -0.34 -0.03 0.24 -0.75 4.32 3.44 1mwaM1 LYS 41 HB2 -0.15 0.28 0.34 -0.04 1.87 2.30 1mwaM1 LYS 41 HB3 -0.10 0.10 -0.08 -0.04 1.79 1.67 1mwaM1 LYS 41 HG2 -0.24 -0.03 -0.10 -0.04 1.46 1.05 1mwaM1 LYS 41 HG3 -0.89 -0.08 -0.05 -0.04 1.46 0.39 1mwaM1 LYS 41 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 1mwaM1 LYS 41 HD3 -0.05 0.05 0.01 -0.04 1.68 1.64 1mwaM1 LYS 41 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1mwaM1 LYS 41 HE3 -0.09 -0.05 -0.03 -0.04 2.99 2.78 1mwaM1 ASN 42 H -0.03 0.51 0.12 -0.55 8.53 8.59 1mwaM1 ASN 42 HA 0.05 0.08 0.38 -0.75 4.76 4.51 1mwaM1 ASN 42 HB2 -0.05 0.41 0.40 -0.04 2.88 3.61 1mwaM1 ASN 42 HB3 -0.01 0.02 0.21 -0.04 2.79 2.97 1mwaM1 ASN 42 HD21 -0.06 -0.05 -0.07 -0.04 7.03 6.81 1mwaM1 ASN 42 HD22 -0.07 0.14 -0.11 -0.04 7.74 7.66 1mwaM1 GLY 43 H -0.03 -0.24 -0.42 -0.55 8.43 7.20 1mwaM1 GLY 43 HA2 -0.00 0.00 0.24 -0.51 4.01 3.74 1mwaM1 GLY 43 HA3 0.02 0.28 0.81 -0.51 4.01 4.61 1mwaM1 LYS 44 H -0.02 0.24 -0.35 -0.55 8.42 7.74 1mwaM1 LYS 44 HA -0.01 0.10 0.55 -0.75 4.32 4.20 1mwaM1 LYS 44 HB2 -0.01 0.06 -0.02 -0.04 1.87 1.85 1mwaM1 LYS 44 HB3 -0.01 -0.01 0.00 -0.04 1.79 1.72 1mwaM1 LYS 44 HG2 -0.04 0.19 0.09 -0.04 1.46 1.67 1mwaM1 LYS 44 HG3 -0.03 0.01 0.02 -0.04 1.46 1.43 1mwaM1 LYS 44 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 1mwaM1 LYS 44 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.60 1mwaM1 LYS 44 HE2 -0.04 0.05 0.03 -0.04 2.99 2.99 1mwaM1 LYS 44 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1mwaM1 LYS 45 H -0.02 0.21 0.09 -0.55 8.42 8.15 1mwaM1 LYS 45 HA -0.03 -0.10 0.13 -0.75 4.32 3.56 1mwaM1 LYS 45 HB2 -0.02 -0.00 0.02 -0.04 1.87 1.83 1mwaM1 LYS 45 HB3 -0.02 0.06 -0.08 -0.04 1.79 1.70 1mwaM1 LYS 45 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.31 1mwaM1 LYS 45 HG3 -0.02 0.04 0.12 -0.04 1.46 1.56 1mwaM1 LYS 45 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 1mwaM1 LYS 45 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.59 1mwaM1 LYS 45 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1mwaM1 LYS 45 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1mwaM1 ILE 46 H -0.03 0.38 0.18 -0.55 8.25 8.23 1mwaM1 ILE 46 HA -0.01 0.04 0.41 -0.75 4.18 3.87 1mwaM1 ILE 46 HB -0.03 0.10 0.18 -0.04 1.89 2.09 1mwaM1 ILE 46 HG12 0.01 -0.11 0.04 -0.04 1.49 1.38 1mwaM1 ILE 46 HG13 -0.01 0.02 0.07 -0.04 1.21 1.25 1mwaM1 ILE 46 HG23 -0.02 -0.06 -0.19 -0.04 0.93 0.63 1mwaM1 ILE 46 HD13 0.05 -0.06 0.03 -0.04 0.88 0.85 1mwaM1 PRO 47 HA -0.02 0.11 0.49 -0.51 4.44 4.51 1mwaM1 PRO 47 HB2 -0.01 -0.16 0.22 -0.04 2.28 2.29 1mwaM1 PRO 47 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1mwaM1 PRO 47 HG2 -0.00 0.01 0.10 -0.04 2.03 2.09 1mwaM1 PRO 47 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1mwaM1 PRO 47 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1mwaM1 PRO 47 HD3 -0.01 0.19 0.21 -0.04 3.65 4.00 1mwaM1 LYS 48 H -0.02 0.12 0.08 -0.55 8.42 8.04 1mwaM1 LYS 48 HA -0.04 0.11 0.65 -0.75 4.32 4.29 1mwaM1 LYS 48 HB2 -0.03 -0.00 0.26 -0.04 1.87 2.05 1mwaM1 LYS 48 HB3 -0.05 -0.01 0.12 -0.04 1.79 1.81 1mwaM1 LYS 48 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 1mwaM1 LYS 48 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.47 1mwaM1 LYS 48 HD2 -0.02 -0.01 0.07 -0.04 1.69 1.69 1mwaM1 LYS 48 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 1mwaM1 LYS 48 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 1mwaM1 LYS 48 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.97 1mwaM1 VAL 49 H -0.05 0.29 0.14 -0.55 8.24 8.08 1mwaM1 VAL 49 HA -0.10 0.15 0.70 -0.75 4.13 4.12 1mwaM1 VAL 49 HB -0.06 -0.05 0.14 -0.04 2.12 2.12 1mwaM1 VAL 49 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.79 1mwaM1 VAL 49 HG23 -0.04 0.04 0.11 -0.04 0.95 1.02 1mwaM1 GLU 50 H -0.14 0.07 -0.34 -0.55 8.60 7.64 1mwaM1 GLU 50 HA -0.09 -0.03 0.36 -0.75 4.29 3.78 1mwaM1 GLU 50 HB2 -0.39 0.13 0.14 -0.04 2.09 1.92 1mwaM1 GLU 50 HB3 -0.21 0.00 0.06 -0.04 1.99 1.80 1mwaM1 GLU 50 HG2 -0.06 -0.00 0.09 -0.04 2.34 2.32 1mwaM1 GLU 50 HG3 -0.10 -0.06 0.06 -0.04 2.34 2.20 1mwaM1 MET 51 H -0.00 0.16 0.27 -0.55 8.47 8.35 1mwaM1 MET 51 HA 0.25 0.00 0.51 -0.75 4.52 4.53 1mwaM1 MET 51 HB2 0.10 0.09 0.39 -0.04 2.15 2.68 1mwaM1 MET 51 HB3 0.05 0.12 0.22 -0.04 2.03 2.37 1mwaM1 MET 51 HG2 0.01 -0.14 -0.05 -0.04 2.63 2.41 1mwaM1 MET 51 HG3 0.04 0.18 -0.06 -0.04 2.56 2.69 1mwaM1 MET 51 HE3 0.04 0.01 -0.05 -0.04 2.10 2.06 1mwaM1 SER 52 H 0.13 0.26 0.28 -0.55 8.46 8.58 1mwaM1 SER 52 HA 0.08 0.03 0.48 -0.75 4.49 4.32 1mwaM1 SER 52 HB2 0.07 -0.12 0.19 -0.04 3.95 4.05 1mwaM1 SER 52 HB3 0.08 -0.01 0.17 -0.04 3.93 4.12 1mwaM1 ASP 53 H 0.04 0.03 0.11 -0.55 8.40 8.04 1mwaM1 ASP 53 HA 0.04 0.18 0.67 -0.75 4.63 4.77 1mwaM1 ASP 53 HB2 0.02 -0.01 0.14 -0.04 2.71 2.82 1mwaM1 ASP 53 HB3 0.03 -0.25 0.28 -0.04 2.70 2.72 1mwaM1 MET 54 H 0.03 0.18 0.17 -0.55 8.47 8.31 1mwaM1 MET 54 HA 0.03 0.21 0.91 -0.75 4.52 4.92 1mwaM1 MET 54 HB2 0.09 0.04 -0.05 -0.04 2.15 2.19 1mwaM1 MET 54 HB3 0.10 -0.04 0.13 -0.04 2.03 2.18 1mwaM1 MET 54 HG2 0.29 -0.03 -0.06 -0.04 2.63 2.79 1mwaM1 MET 54 HG3 0.30 -0.02 -0.21 -0.04 2.56 2.60 1mwaM1 MET 54 HE3 0.06 0.00 -0.08 -0.04 2.10 2.04 1mwaM1 SER 55 H -0.22 0.40 0.19 -0.55 8.46 8.28 1mwaM1 SER 55 HA -0.20 0.11 0.77 -0.75 4.49 4.42 1mwaM1 SER 55 HB2 -0.47 0.04 0.06 -0.04 3.95 3.54 1mwaM1 SER 55 HB3 -0.29 0.05 0.01 -0.04 3.93 3.66 1mwaM1 PHE 56 H -0.34 0.17 0.17 -0.55 8.34 7.79 1mwaM1 PHE 56 HA -0.55 0.10 1.15 -0.75 4.62 4.57 1mwaM1 PHE 56 HB2 -0.50 0.29 -0.40 -0.04 3.15 2.50 1mwaM1 PHE 56 HB3 -1.71 -0.15 -0.10 -0.04 3.06 1.05 1mwaM1 PHE 56 HD2 -0.26 -0.09 -0.14 -0.04 7.28 6.75 1mwaM1 PHE 56 HE2 0.07 -0.04 0.00 -0.04 7.38 7.38 1mwaM1 PHE 56 HZ 0.07 -0.05 0.01 -0.04 7.32 7.31 1mwaM1 SER 57 H 0.21 0.49 0.13 -0.55 8.46 8.74 1mwaM1 SER 57 HA 0.05 0.11 0.36 -0.75 4.49 4.26 1mwaM1 SER 57 HB2 -0.03 -0.18 0.23 -0.04 3.95 3.93 1mwaM1 SER 57 HB3 0.08 0.09 0.09 -0.04 3.93 4.14 1mwaM1 LYS 58 H -0.11 0.07 0.17 -0.55 8.42 8.00 1mwaM1 LYS 58 HA -0.26 0.29 0.84 -0.75 4.32 4.43 1mwaM1 LYS 58 HB2 -0.17 -0.04 0.12 -0.04 1.87 1.73 1mwaM1 LYS 58 HB3 -0.26 0.04 0.04 -0.04 1.79 1.57 1mwaM1 LYS 58 HG2 -0.18 0.06 0.00 -0.04 1.46 1.31 1mwaM1 LYS 58 HG3 -0.15 -0.03 -0.08 -0.04 1.46 1.16 1mwaM1 LYS 58 HD2 -0.12 0.01 0.00 -0.04 1.69 1.53 1mwaM1 LYS 58 HD3 -0.10 0.02 -0.01 -0.04 1.68 1.55 1mwaM1 LYS 58 HE2 -0.09 0.00 0.00 -0.04 2.99 2.86 1mwaM1 LYS 58 HE3 -0.10 -0.03 0.02 -0.04 2.99 2.84 1mwaM1 ASP 59 H -0.13 0.02 0.09 -0.55 8.40 7.83 1mwaM1 ASP 59 HA -0.44 0.15 0.38 -0.75 4.63 3.96 1mwaM1 ASP 59 HB2 -0.06 0.08 0.14 -0.04 2.71 2.83 1mwaM1 ASP 59 HB3 -0.09 -0.03 0.12 -0.04 2.70 2.66 1mwaM1 TRP 60 H -0.03 -0.05 -1.05 -0.55 7.97 6.30 1mwaM1 TRP 60 HA 0.27 0.10 0.04 -0.75 4.62 4.27 1mwaM1 TRP 60 HB2 0.08 0.10 0.23 -0.04 3.23 3.59 1mwaM1 TRP 60 HB3 0.08 -0.05 0.05 -0.04 3.23 3.26 1mwaM1 TRP 60 HD1 0.03 0.06 0.08 -0.04 7.22 7.35 1mwaM1 TRP 60 HE1 0.02 -0.06 -0.03 -0.04 10.20 10.09 1mwaM1 TRP 60 HE3 0.16 -0.01 -0.04 -0.04 7.59 7.66 1mwaM1 TRP 60 HZ2 0.03 -0.05 -0.02 -0.04 7.44 7.36 1mwaM1 TRP 60 HZ3 0.13 -0.04 -0.01 -0.04 7.13 7.17 1mwaM1 TRP 60 HH2 0.05 -0.05 -0.01 -0.04 7.19 7.14 1mwaM1 SER 61 H 0.22 -0.06 -0.30 -0.55 8.46 7.77 1mwaM1 SER 61 HA 0.31 0.23 0.30 -0.75 4.49 4.57 1mwaM1 SER 61 HB2 0.07 0.07 0.11 -0.04 3.95 4.16 1mwaM1 SER 61 HB3 0.14 0.04 -0.01 -0.04 3.93 4.06 1mwaM1 PHE 62 H -0.05 0.47 0.24 -0.55 8.34 8.45 1mwaM1 PHE 62 HA -0.14 0.09 0.71 -0.75 4.62 4.53 1mwaM1 PHE 62 HB2 -0.95 0.05 -0.03 -0.04 3.15 2.17 1mwaM1 PHE 62 HB3 -0.43 0.01 -0.04 -0.04 3.06 2.56 1mwaM1 PHE 62 HD2 -0.34 0.02 -0.05 -0.04 7.28 6.87 1mwaM1 PHE 62 HE2 -0.22 0.02 -0.05 -0.04 7.38 7.09 1mwaM1 PHE 62 HZ -0.26 -0.01 -0.02 -0.04 7.32 6.98 1mwaM1 TYR 63 H -0.30 0.48 0.24 -0.55 8.29 8.16 1mwaM1 TYR 63 HA 0.02 0.17 0.74 -0.75 4.56 4.74 1mwaM1 TYR 63 HB2 -0.29 0.08 0.09 -0.04 3.06 2.90 1mwaM1 TYR 63 HB3 -0.11 -0.10 0.00 -0.04 2.98 2.73 1mwaM1 TYR 63 HD2 -0.05 -0.05 -0.18 -0.04 7.15 6.82 1mwaM1 TYR 63 HE2 -0.04 -0.05 -0.26 -0.04 6.85 6.46 1mwaM1 ILE 64 H 0.20 0.40 0.30 -0.55 8.25 8.60 1mwaM1 ILE 64 HA 0.09 0.15 0.93 -0.75 4.18 4.59 1mwaM1 ILE 64 HB 0.14 -0.02 -0.05 -0.04 1.89 1.91 1mwaM1 ILE 64 HG12 0.08 -0.01 -0.08 -0.04 1.49 1.43 1mwaM1 ILE 64 HG13 0.09 -0.11 0.20 -0.04 1.21 1.34 1mwaM1 ILE 64 HG23 0.17 -0.01 -0.07 -0.04 0.93 0.97 1mwaM1 ILE 64 HD13 0.07 0.04 -0.02 -0.04 0.88 0.93 1mwaM1 LEU 65 H 0.13 0.19 0.23 -0.55 8.37 8.37 1mwaM1 LEU 65 HA 0.15 0.26 1.16 -0.75 4.35 5.17 1mwaM1 LEU 65 HB2 0.47 -0.00 -0.04 -0.04 1.64 2.03 1mwaM1 LEU 65 HB3 0.19 -0.07 0.11 -0.04 1.64 1.83 1mwaM1 LEU 65 HG 0.09 0.04 -0.40 -0.04 1.64 1.33 1mwaM1 LEU 65 HD13 0.19 0.08 -0.24 -0.04 0.93 0.92 1mwaM1 LEU 65 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 1mwaM1 ALA 66 H 0.07 0.76 0.38 -0.55 8.40 9.07 1mwaM1 ALA 66 HA 0.08 0.24 1.00 -0.75 4.34 4.92 1mwaM1 ALA 66 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 1mwaM1 HIS 67 H -0.01 0.71 0.21 -0.55 8.41 8.77 1mwaM1 HIS 67 HA -0.17 0.14 0.78 -0.75 4.63 4.63 1mwaM1 HIS 67 HB2 -0.12 0.12 -0.03 -0.04 3.26 3.19 1mwaM1 HIS 67 HB3 -0.09 -0.06 -0.18 -0.04 3.20 2.82 1mwaM1 HIS 67 HD2 -0.03 -0.02 -0.17 -0.04 6.97 6.71 1mwaM1 HIS 67 HE1 0.01 -0.07 -0.20 -0.04 7.75 7.44 1mwaM1 THR 68 H -0.19 0.26 0.11 -0.55 8.28 7.91 1mwaM1 THR 68 HA -0.16 0.15 1.05 -0.75 4.39 4.68 1mwaM1 THR 68 HB -0.07 0.13 0.06 -0.04 4.32 4.40 1mwaM1 THR 68 HG23 -0.10 0.12 0.02 -0.04 1.22 1.23 1mwaM1 GLU 69 H -0.04 0.10 0.20 -0.55 8.60 8.31 1mwaM1 GLU 69 HA 0.08 0.12 0.50 -0.75 4.29 4.23 1mwaM1 GLU 69 HB2 0.02 -0.03 0.15 -0.04 2.09 2.18 1mwaM1 GLU 69 HB3 0.05 0.00 0.07 -0.04 1.99 2.07 1mwaM1 GLU 69 HG2 0.02 -0.01 0.09 -0.04 2.34 2.40 1mwaM1 GLU 69 HG3 0.01 -0.02 0.08 -0.04 2.34 2.37 1mwaM1 PHE 70 H 0.23 0.37 0.17 -0.55 8.34 8.56 1mwaM1 PHE 70 HA -0.01 0.03 0.31 -0.75 4.62 4.20 1mwaM1 PHE 70 HB2 -0.02 -0.05 0.07 -0.04 3.15 3.11 1mwaM1 PHE 70 HB3 -0.09 0.42 -0.22 -0.04 3.06 3.13 1mwaM1 PHE 70 HD2 -0.86 0.04 -0.24 -0.04 7.28 6.17 1mwaM1 PHE 70 HE2 -0.88 -0.14 -0.14 -0.04 7.38 6.18 1mwaM1 PHE 70 HZ -0.67 0.00 -0.09 -0.04 7.32 6.52 1mwaM1 THR 71 H -0.05 0.23 0.05 -0.55 8.28 7.96 1mwaM1 THR 71 HA -0.42 0.28 0.74 -0.75 4.39 4.24 1mwaM1 THR 71 HB -0.05 -0.04 0.07 -0.04 4.32 4.25 1mwaM1 THR 71 HG23 -0.09 0.01 -0.58 -0.04 1.22 0.52 1mwaM1 PRO 72 HA -0.13 0.01 0.37 -0.51 4.44 4.17 1mwaM1 PRO 72 HB2 0.13 0.05 -0.07 -0.04 2.28 2.35 1mwaM1 PRO 72 HB3 -0.29 0.03 0.05 -0.04 2.02 1.77 1mwaM1 PRO 72 HG2 -0.11 -0.03 -0.14 -0.04 2.03 1.71 1mwaM1 PRO 72 HG3 -0.16 -0.01 0.02 -0.04 2.03 1.84 1mwaM1 PRO 72 HD2 -0.41 0.65 0.19 -0.04 3.68 4.08 1mwaM1 PRO 72 HD3 -1.25 0.06 0.07 -0.04 3.65 2.49 1mwaM1 THR 73 H 0.28 0.22 0.26 -0.55 8.28 8.48 1mwaM1 THR 73 HA 0.08 0.14 0.83 -0.75 4.39 4.69 1mwaM1 THR 73 HB 0.18 -0.00 0.13 -0.04 4.32 4.60 1mwaM1 THR 73 HG23 0.08 -0.14 0.14 -0.04 1.22 1.27 1mwaM1 GLU 74 H 0.08 0.16 0.21 -0.55 8.60 8.50 1mwaM1 GLU 74 HA 0.09 0.22 0.82 -0.75 4.29 4.67 1mwaM1 GLU 74 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 1mwaM1 GLU 74 HB3 0.04 -0.01 0.09 -0.04 1.99 2.07 1mwaM1 GLU 74 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 1mwaM1 GLU 74 HG3 0.04 -0.09 0.03 -0.04 2.34 2.28 1mwaM1 THR 75 H 0.08 -0.07 0.05 -0.55 8.28 7.79 1mwaM1 THR 75 HA 0.06 0.26 0.78 -0.75 4.39 4.73 1mwaM1 THR 75 HB 0.04 -0.01 0.03 -0.04 4.32 4.35 1mwaM1 THR 75 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.17 1mwaM1 ASP 76 H 0.16 -0.08 -0.19 -0.55 8.40 7.74 1mwaM1 ASP 76 HA 0.05 0.15 0.60 -0.75 4.63 4.68 1mwaM1 ASP 76 HB2 0.29 -0.09 0.07 -0.04 2.71 2.93 1mwaM1 ASP 76 HB3 -0.15 -0.00 -0.11 -0.04 2.70 2.40 1mwaM1 THR 77 H 0.05 0.13 0.07 -0.55 8.28 7.98 1mwaM1 THR 77 HA 0.37 0.30 1.01 -0.75 4.39 5.31 1mwaM1 THR 77 HB 0.43 0.04 0.02 -0.04 4.32 4.76 1mwaM1 THR 77 HG23 0.07 0.05 -0.13 -0.04 1.22 1.17 1mwaM1 TYR 78 H 0.76 0.25 -0.01 -0.55 8.29 8.73 1mwaM1 TYR 78 HA 0.07 -0.05 0.40 -0.75 4.56 4.23 1mwaM1 TYR 78 HB2 0.09 -0.01 0.03 -0.04 3.06 3.14 1mwaM1 TYR 78 HB3 -0.09 0.14 -0.07 -0.04 2.98 2.92 1mwaM1 TYR 78 HD2 0.17 0.13 -0.06 -0.04 7.15 7.35 1mwaM1 TYR 78 HE2 0.20 -0.01 -0.03 -0.04 6.85 6.96 1mwaM1 ALA 79 H -0.03 0.09 0.06 -0.55 8.40 7.97 1mwaM1 ALA 79 HA -0.05 0.21 0.85 -0.75 4.34 4.59 1mwaM1 ALA 79 HB3 -0.78 -0.01 -0.14 -0.04 1.41 0.44 1mwaM1 CYS 80 H -0.11 0.65 0.28 -0.55 8.50 8.77 1mwaM1 CYS 80 HA -0.07 0.25 0.98 -0.75 4.58 4.99 1mwaM1 CYS 80 HB2 -0.04 0.00 -0.17 -0.04 2.97 2.72 1mwaM1 CYS 80 HB3 -0.01 -0.02 0.07 -0.04 2.97 2.97 1mwaM1 ARG 81 H -0.06 0.44 0.29 -0.55 8.46 8.58 1mwaM1 ARG 81 HA -0.04 0.20 1.13 -0.75 4.34 4.87 1mwaM1 ARG 81 HB2 -0.05 -0.07 -0.09 -0.04 1.90 1.65 1mwaM1 ARG 81 HB3 -0.04 0.00 0.04 -0.04 1.80 1.76 1mwaM1 ARG 81 HG2 -0.02 0.04 -0.24 -0.04 1.67 1.40 1mwaM1 ARG 81 HG3 -0.02 0.01 -0.06 -0.04 1.67 1.56 1mwaM1 ARG 81 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.08 1mwaM1 ARG 81 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.04 1mwaM1 VAL 82 H -0.03 0.42 0.26 -0.55 8.24 8.33 1mwaM1 VAL 82 HA -0.06 0.39 0.94 -0.75 4.13 4.65 1mwaM1 VAL 82 HB -0.13 0.02 -0.02 -0.04 2.12 1.95 1mwaM1 VAL 82 HG13 -0.08 -0.02 -0.27 -0.04 0.97 0.56 1mwaM1 VAL 82 HG23 -0.06 -0.00 -0.06 -0.04 0.95 0.78 1mwaM1 LYS 83 H -0.07 0.32 0.23 -0.55 8.42 8.36 1mwaM1 LYS 83 HA -0.01 0.14 0.90 -0.75 4.32 4.60 1mwaM1 LYS 83 HB2 -0.02 -0.03 -0.07 -0.04 1.87 1.71 1mwaM1 LYS 83 HB3 -0.03 -0.04 0.11 -0.04 1.79 1.79 1mwaM1 LYS 83 HG2 -0.00 0.13 -0.02 -0.04 1.46 1.53 1mwaM1 LYS 83 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1mwaM1 LYS 83 HD2 -0.01 -0.08 -0.16 -0.04 1.69 1.40 1mwaM1 LYS 83 HD3 -0.02 -0.03 -0.57 -0.04 1.68 1.01 1mwaM1 LYS 83 HE2 -0.00 0.26 -0.08 -0.04 2.99 3.12 1mwaM1 LYS 83 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.84 1mwaM1 HIS 84 H 0.05 0.35 0.11 -0.55 8.41 8.37 1mwaM1 HIS 84 HA -0.11 0.20 0.91 -0.75 4.63 4.87 1mwaM1 HIS 84 HB2 -0.17 0.07 -0.18 -0.04 3.26 2.94 1mwaM1 HIS 84 HB3 -0.05 -0.01 0.03 -0.04 3.20 3.13 1mwaM1 HIS 84 HD2 -0.16 0.14 -0.05 -0.04 6.97 6.86 1mwaM1 HIS 84 HE1 0.11 0.07 -0.26 -0.04 7.75 7.62 1mwaM1 ASP 85 H -0.48 0.23 0.05 -0.55 8.40 7.65 1mwaM1 ASP 85 HA -0.07 0.09 0.16 -0.75 4.63 4.06 1mwaM1 ASP 85 HB2 -0.24 0.04 0.03 -0.04 2.71 2.50 1mwaM1 ASP 85 HB3 -0.07 0.03 0.07 -0.04 2.70 2.69 1mwaM1 SER 86 H 0.18 -0.04 -0.94 -0.55 8.46 7.12 1mwaM1 SER 86 HA 0.11 0.15 0.51 -0.75 4.49 4.51 1mwaM1 SER 86 HB2 0.45 0.05 -0.35 -0.04 3.95 4.05 1mwaM1 SER 86 HB3 0.46 -0.02 -0.17 -0.04 3.93 4.17 1mwaM1 MET 87 H 0.11 0.86 -0.11 -0.55 8.47 8.79 1mwaM1 MET 87 HA 0.05 0.09 0.83 -0.75 4.52 4.73 1mwaM1 MET 87 HB2 0.04 0.24 -0.00 -0.04 2.15 2.38 1mwaM1 MET 87 HB3 0.05 0.01 0.00 -0.04 2.03 2.05 1mwaM1 MET 87 HG2 0.13 -0.15 -0.02 -0.04 2.63 2.54 1mwaM1 MET 87 HG3 0.07 -0.13 0.17 -0.04 2.56 2.64 1mwaM1 MET 87 HE3 0.00 -0.03 -0.00 -0.04 2.10 2.03 1mwaM1 ALA 88 H 0.02 0.18 -0.06 -0.55 8.40 8.00 1mwaM1 ALA 88 HA 0.01 0.02 0.28 -0.75 4.34 3.89 1mwaM1 ALA 88 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1mwaM1 GLU 89 H 0.02 0.04 -0.27 -0.55 8.60 7.84 1mwaM1 GLU 89 HA 0.01 0.15 0.82 -0.75 4.29 4.52 1mwaM1 GLU 89 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 1mwaM1 GLU 89 HB3 0.02 0.06 0.01 -0.04 1.99 2.03 1mwaM1 GLU 89 HG2 0.01 -0.08 -0.09 -0.04 2.34 2.14 1mwaM1 GLU 89 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.29 1mwaM1 PRO 90 HA 0.01 0.08 0.42 -0.51 4.44 4.43 1mwaM1 PRO 90 HB2 0.01 -0.05 -0.04 -0.04 2.28 2.16 1mwaM1 PRO 90 HB3 -0.00 0.03 0.01 -0.04 2.02 2.02 1mwaM1 PRO 90 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 1mwaM1 PRO 90 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 1mwaM1 PRO 90 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 1mwaM1 PRO 90 HD3 0.01 0.34 0.31 -0.04 3.65 4.27 1mwaM1 LYS 91 H 0.00 0.46 0.25 -0.55 8.42 8.58 1mwaM1 LYS 91 HA 0.02 0.11 0.81 -0.75 4.32 4.51 1mwaM1 LYS 91 HB2 0.02 0.07 -0.04 -0.04 1.87 1.88 1mwaM1 LYS 91 HB3 0.01 -0.03 0.16 -0.04 1.79 1.88 1mwaM1 LYS 91 HG2 0.03 -0.01 -0.16 -0.04 1.46 1.27 1mwaM1 LYS 91 HG3 0.03 0.01 0.05 -0.04 1.46 1.51 1mwaM1 LYS 91 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1mwaM1 LYS 91 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 1mwaM1 LYS 91 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1mwaM1 LYS 91 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1mwaM1 THR 92 H 0.04 0.19 0.13 -0.55 8.28 8.09 1mwaM1 THR 92 HA -0.01 0.22 1.11 -0.75 4.39 4.96 1mwaM1 THR 92 HB 0.00 -0.03 -0.03 -0.04 4.32 4.22 1mwaM1 THR 92 HG23 0.08 0.00 -0.01 -0.04 1.22 1.25 1mwaM1 VAL 93 H -0.02 0.72 0.34 -0.55 8.24 8.73 1mwaM1 VAL 93 HA 0.10 0.19 1.08 -0.75 4.13 4.74 1mwaM1 VAL 93 HB 0.05 -0.07 0.08 -0.04 2.12 2.14 1mwaM1 VAL 93 HG13 0.11 0.05 -0.09 -0.04 0.97 1.01 1mwaM1 VAL 93 HG23 0.05 0.02 -0.21 -0.04 0.95 0.77 1mwaM1 TYR 94 H 0.26 0.17 0.14 -0.55 8.29 8.32 1mwaM1 TYR 94 HA 0.14 0.04 0.71 -0.75 4.56 4.69 1mwaM1 TYR 94 HB2 0.07 -0.01 0.08 -0.04 3.06 3.16 1mwaM1 TYR 94 HB3 0.10 0.11 -0.08 -0.04 2.98 3.07 1mwaM1 TYR 94 HD2 0.09 0.03 -0.14 -0.04 7.15 7.09 1mwaM1 TYR 94 HE2 0.05 0.03 -0.09 -0.04 6.85 6.80 1mwaM1 TRP 95 H 0.45 0.63 0.31 -0.55 7.97 8.81 1mwaM1 TRP 95 HA 0.10 0.11 0.56 -0.75 4.62 4.64 1mwaM1 TRP 95 HB2 0.09 -0.01 -0.04 -0.04 3.23 3.23 1mwaM1 TRP 95 HB3 0.19 -0.03 0.15 -0.04 3.23 3.51 1mwaM1 TRP 95 HD1 0.08 0.22 -0.36 -0.04 7.22 7.13 1mwaM1 TRP 95 HE1 0.10 -0.15 -0.02 -0.04 10.20 10.09 1mwaM1 TRP 95 HE3 0.24 -0.03 -0.01 -0.04 7.59 7.74 1mwaM1 TRP 95 HZ2 0.11 0.04 0.02 -0.04 7.44 7.58 1mwaM1 TRP 95 HZ3 0.11 0.03 0.02 -0.04 7.13 7.25 1mwaM1 TRP 95 HH2 0.05 -0.02 0.00 -0.04 7.19 7.18 1mwaM1 ASP 96 H -0.08 0.33 0.19 -0.55 8.40 8.29 1mwaM1 ASP 96 HA -0.34 0.15 0.87 -0.75 4.63 4.56 1mwaM1 ASP 96 HB2 -0.04 0.10 -0.02 -0.04 2.71 2.71 1mwaM1 ASP 96 HB3 -0.08 0.03 0.16 -0.04 2.70 2.77 1mwaM1 ARG 97 H -0.74 0.23 0.11 -0.55 8.46 7.51 1mwaM1 ARG 97 HA -0.79 0.05 0.37 -0.75 4.34 3.22 1mwaM1 ARG 97 HB2 -0.27 0.03 0.01 -0.04 1.90 1.62 1mwaM1 ARG 97 HB3 -0.25 0.03 0.10 -0.04 1.80 1.64 1mwaM1 ARG 97 HG2 -1.02 -0.00 0.05 -0.04 1.67 0.65 1mwaM1 ARG 97 HG3 -0.80 -0.02 0.13 -0.04 1.67 0.94 1mwaM1 ARG 97 HD2 -0.17 0.07 0.06 -0.04 3.22 3.14 1mwaM1 ARG 97 HD3 -0.17 0.00 0.03 -0.04 3.22 3.04 1mwaM1 ASP 98 H -0.21 0.02 -0.40 -0.55 8.40 7.27 1mwaM1 ASP 98 HA -0.06 0.21 0.69 -0.75 4.63 4.72 1mwaM1 ASP 98 HB2 -0.07 0.00 -0.01 -0.04 2.71 2.59 1mwaM1 ASP 98 HB3 -0.05 0.03 0.15 -0.04 2.70 2.79 1mwaM1 MET 99 H -0.07 0.48 -0.37 -0.55 8.47 7.96 1mwaM1 MET 99 HA -0.00 0.24 0.74 -0.75 4.52 4.74 1mwaM1 MET 99 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 1mwaM1 MET 99 HB3 0.02 0.02 0.06 -0.04 2.03 2.09 1mwaM1 MET 99 HG2 -0.02 0.19 -0.27 -0.04 2.63 2.48 1mwaM1 MET 99 HG3 -0.04 -0.21 -0.48 -0.04 2.56 1.78 1mwaM1 MET 99 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06