============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 4 1.000 25.067 45.008 -19.075 -99.200 -91.000 TYR 22 0.840 24.055 40.322 -15.000 -99.200 -91.000 TYR 23 0.840 19.742 33.712 -18.602 -99.200 -91.000 HIS 31 0.900 14.486 25.649 -17.303 -99.200 -91.000 TYR 35 0.840 25.736 31.017 -28.119 -99.200 -91.000 TRP 36 1.040 33.613 32.342 -24.026 -99.200 -91.000 TRP6 36 1.020 33.337 34.685 -23.793 -99.200 -91.000 TYR 49 0.840 32.091 21.765 -27.869 -99.200 -91.000 TYR 54 0.840 38.061 28.607 -23.843 -99.200 -91.000 PHE 63 1.000 25.619 30.726 -10.406 -99.200 -91.000 PHE 69 1.000 25.582 32.707 -20.350 -99.200 -91.000 TYR 84 0.840 36.955 35.200 -26.994 -99.200 -91.000 PHE 97 1.000 27.165 42.774 -24.431 -99.200 -91.000 HIS 106 0.900 53.416 38.861 -16.056 -99.200 -91.000 HIS 107 0.900 55.551 45.274 -20.623 -99.200 -91.000 HIS 108 0.900 61.761 43.095 -19.133 -99.200 -91.000 HIS 109 0.900 57.573 40.012 -12.944 -99.200 -91.000 HIS 110 0.900 66.740 44.902 -14.554 -99.200 -91.000 HIS 111 0.900 66.465 47.823 -11.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xedA1 SER 2 HA 0.15 -0.01 0.23 -0.75 4.49 4.11 1xedA1 SER 2 HB2 0.13 -0.03 0.15 -0.04 3.95 4.15 1xedA1 SER 2 HB3 0.22 0.04 0.14 -0.04 3.93 4.29 1xedA1 PRO 3 HA 0.09 0.02 0.44 -0.51 4.44 4.47 1xedA1 PRO 3 HB2 0.11 -0.01 0.07 -0.04 2.28 2.40 1xedA1 PRO 3 HB3 0.09 -0.05 0.10 -0.04 2.02 2.12 1xedA1 PRO 3 HG2 0.08 -0.03 0.09 -0.04 2.03 2.13 1xedA1 PRO 3 HG3 0.07 0.01 0.09 -0.04 2.03 2.16 1xedA1 PRO 3 HD2 0.11 0.04 0.21 -0.04 3.68 4.00 1xedA1 PRO 3 HD3 0.09 0.31 0.21 -0.04 3.65 4.22 1xedA1 ILE 4 H 0.17 0.09 -0.11 -0.55 8.25 7.85 1xedA1 ILE 4 HA 0.20 0.26 0.76 -0.75 4.18 4.65 1xedA1 ILE 4 HB 0.23 0.07 -0.16 -0.04 1.89 1.98 1xedA1 ILE 4 HG12 0.22 0.02 -0.06 -0.04 1.49 1.63 1xedA1 ILE 4 HG13 0.16 -0.11 -0.07 -0.04 1.21 1.15 1xedA1 ILE 4 HG23 0.19 0.05 -0.18 -0.04 0.93 0.94 1xedA1 ILE 4 HD13 0.14 -0.03 -0.27 -0.04 0.88 0.69 1xedA1 PHE 5 H 0.17 0.54 0.32 -0.55 8.34 8.82 1xedA1 PHE 5 HA -0.52 0.15 0.88 -0.75 4.62 4.38 1xedA1 PHE 5 HB2 -0.12 0.12 -0.10 -0.04 3.15 3.00 1xedA1 PHE 5 HB3 -0.13 -0.04 0.08 -0.04 3.06 2.92 1xedA1 PHE 5 HD2 -0.31 0.00 -0.01 -0.04 7.28 6.93 1xedA1 PHE 5 HE2 -0.18 -0.05 0.01 -0.04 7.38 7.11 1xedA1 PHE 5 HZ -0.11 -0.07 0.02 -0.04 7.32 7.11 1xedA1 GLY 6 H -2.16 0.27 0.17 -0.55 8.43 6.16 1xedA1 GLY 6 HA2 -0.60 0.22 0.61 -0.51 4.01 3.73 1xedA1 GLY 6 HA3 -0.57 0.04 0.31 -0.51 4.01 3.28 1xedA1 PRO 7 HA -0.12 0.04 0.66 -0.51 4.44 4.52 1xedA1 PRO 7 HB2 0.02 0.04 -0.06 -0.04 2.28 2.24 1xedA1 PRO 7 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 1xedA1 PRO 7 HG2 -0.02 0.00 0.05 -0.04 2.03 2.03 1xedA1 PRO 7 HG3 -0.09 -0.01 0.15 -0.04 2.03 2.03 1xedA1 PRO 7 HD2 0.07 0.10 0.02 -0.04 3.68 3.82 1xedA1 PRO 7 HD3 -0.17 0.28 0.16 -0.04 3.65 3.88 1xedA1 GLU 8 H 0.11 0.17 0.26 -0.55 8.60 8.59 1xedA1 GLU 8 HA 0.24 0.24 0.49 -0.75 4.29 4.51 1xedA1 GLU 8 HB2 0.25 0.04 0.19 -0.04 2.09 2.53 1xedA1 GLU 8 HB3 0.12 -0.06 0.19 -0.04 1.99 2.20 1xedA1 GLU 8 HG2 0.05 -0.03 -0.18 -0.04 2.34 2.14 1xedA1 GLU 8 HG3 0.01 0.04 0.10 -0.04 2.34 2.45 1xedA1 GLU 9 H 0.08 0.13 -0.09 -0.55 8.60 8.17 1xedA1 GLU 9 HA 0.08 0.25 0.95 -0.75 4.29 4.81 1xedA1 GLU 9 HB2 0.04 -0.05 0.01 -0.04 2.09 2.05 1xedA1 GLU 9 HB3 0.05 0.02 0.03 -0.04 1.99 2.05 1xedA1 GLU 9 HG2 0.04 0.15 -0.23 -0.04 2.34 2.27 1xedA1 GLU 9 HG3 0.05 -0.11 -0.26 -0.04 2.34 1.97 1xedA1 VAL 10 H 0.07 0.84 0.36 -0.55 8.24 8.96 1xedA1 VAL 10 HA 0.02 0.12 0.91 -0.75 4.13 4.43 1xedA1 VAL 10 HB 0.05 -0.03 0.02 -0.04 2.12 2.12 1xedA1 VAL 10 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 1xedA1 VAL 10 HG23 0.03 0.01 -0.22 -0.04 0.95 0.73 1xedA1 ASN 11 H 0.01 0.21 0.20 -0.55 8.53 8.41 1xedA1 ASN 11 HA 0.03 0.32 1.10 -0.75 4.76 5.45 1xedA1 ASN 11 HB2 0.01 -0.02 0.09 -0.04 2.88 2.93 1xedA1 ASN 11 HB3 0.02 0.02 0.10 -0.04 2.79 2.89 1xedA1 ASN 11 HD21 0.03 0.01 -0.12 -0.04 7.03 6.91 1xedA1 ASN 11 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 1xedA1 SER 12 H 0.01 0.60 0.44 -0.55 8.46 8.97 1xedA1 SER 12 HA -0.01 0.14 0.69 -0.75 4.49 4.55 1xedA1 SER 12 HB2 -0.01 0.01 -0.38 -0.04 3.95 3.54 1xedA1 SER 12 HB3 0.00 -0.02 -0.20 -0.04 3.93 3.67 1xedA1 VAL 13 H -0.01 0.18 0.14 -0.55 8.24 7.99 1xedA1 VAL 13 HA -0.02 0.37 0.91 -0.75 4.13 4.63 1xedA1 VAL 13 HB -0.06 -0.05 0.01 -0.04 2.12 1.99 1xedA1 VAL 13 HG13 -0.17 0.07 -0.08 -0.04 0.97 0.75 1xedA1 VAL 13 HG23 -0.05 -0.01 -0.14 -0.04 0.95 0.71 1xedA1 GLU 14 H 0.01 0.47 0.04 -0.55 8.60 8.58 1xedA1 GLU 14 HA 0.04 0.11 0.27 -0.75 4.29 3.95 1xedA1 GLU 14 HB2 0.10 -0.08 0.17 -0.04 2.09 2.24 1xedA1 GLU 14 HB3 0.05 0.04 0.05 -0.04 1.99 2.08 1xedA1 GLU 14 HG2 0.03 0.01 -0.23 -0.04 2.34 2.10 1xedA1 GLU 14 HG3 0.01 0.29 -0.14 -0.04 2.34 2.46 1xedA1 GLY 15 H 0.04 0.55 0.25 -0.55 8.43 8.72 1xedA1 GLY 15 HA2 0.04 -0.02 0.38 -0.51 4.01 3.90 1xedA1 GLY 15 HA3 0.10 0.16 0.85 -0.51 4.01 4.61 1xedA1 ASN 16 H 0.02 0.53 -0.11 -0.55 8.53 8.43 1xedA1 ASN 16 HA 0.01 0.08 0.47 -0.75 4.76 4.57 1xedA1 ASN 16 HB2 -0.01 0.05 0.11 -0.04 2.88 2.99 1xedA1 ASN 16 HB3 -0.01 0.09 0.19 -0.04 2.79 3.01 1xedA1 ASN 16 HD21 -0.03 0.03 0.04 -0.04 7.03 7.04 1xedA1 ASN 16 HD22 -0.02 -0.11 0.13 -0.04 7.74 7.71 1xedA1 SER 17 H -0.02 0.24 0.27 -0.55 8.46 8.40 1xedA1 SER 17 HA -0.05 0.24 1.00 -0.75 4.49 4.92 1xedA1 SER 17 HB2 -0.03 -0.05 0.11 -0.04 3.95 3.94 1xedA1 SER 17 HB3 -0.05 0.04 -0.04 -0.04 3.93 3.84 1xedA1 VAL 18 H -0.09 0.85 0.37 -0.55 8.24 8.82 1xedA1 VAL 18 HA -0.06 0.14 0.91 -0.75 4.13 4.37 1xedA1 VAL 18 HB -0.05 -0.04 -0.25 -0.04 2.12 1.74 1xedA1 VAL 18 HG13 -0.12 0.02 -0.17 -0.04 0.97 0.67 1xedA1 VAL 18 HG23 -0.06 0.03 -0.07 -0.04 0.95 0.81 1xedA1 SER 19 H -0.09 0.24 0.20 -0.55 8.46 8.27 1xedA1 SER 19 HA -0.17 0.36 1.06 -0.75 4.49 4.99 1xedA1 SER 19 HB2 -0.08 -0.01 0.03 -0.04 3.95 3.85 1xedA1 SER 19 HB3 -0.10 0.00 -0.07 -0.04 3.93 3.72 1xedA1 ILE 20 H -0.26 0.57 0.29 -0.55 8.25 8.29 1xedA1 ILE 20 HA -0.16 0.15 0.91 -0.75 4.18 4.32 1xedA1 ILE 20 HB -0.62 -0.05 0.12 -0.04 1.89 1.30 1xedA1 ILE 20 HG12 -0.16 0.04 -0.17 -0.04 1.49 1.16 1xedA1 ILE 20 HG13 -0.26 -0.10 -0.76 -0.04 1.21 0.05 1xedA1 ILE 20 HG23 -0.13 0.01 -0.15 -0.04 0.93 0.63 1xedA1 ILE 20 HD13 -0.74 0.01 -0.18 -0.04 0.88 -0.08 1xedA1 THR 21 H -0.13 0.20 0.14 -0.55 8.28 7.94 1xedA1 THR 21 HA -0.26 0.28 1.17 -0.75 4.39 4.83 1xedA1 THR 21 HB -0.04 -0.01 0.10 -0.04 4.32 4.32 1xedA1 THR 21 HG23 -0.38 0.01 -0.22 -0.04 1.22 0.59 1xedA1 CYS 22 H -0.54 0.54 0.36 -0.55 8.50 8.31 1xedA1 CYS 22 HA -0.16 0.31 1.15 -0.75 4.58 5.12 1xedA1 CYS 22 HB2 -1.03 -0.05 0.06 -0.04 2.97 1.91 1xedA1 CYS 22 HB3 -0.20 0.07 -0.10 -0.04 2.97 2.70 1xedA1 TYR 23 H 0.19 0.92 0.44 -0.55 8.29 9.29 1xedA1 TYR 23 HA -0.08 0.29 1.10 -0.75 4.56 5.12 1xedA1 TYR 23 HB2 0.11 -0.08 0.15 -0.04 3.06 3.21 1xedA1 TYR 23 HB3 -0.02 0.09 0.07 -0.04 2.98 3.08 1xedA1 TYR 23 HD2 -0.05 0.13 -0.07 -0.04 7.15 7.13 1xedA1 TYR 23 HE2 -0.04 -0.01 -0.11 -0.04 6.85 6.65 1xedA1 TYR 24 H -0.26 0.92 0.36 -0.55 8.29 8.76 1xedA1 TYR 24 HA 0.13 0.16 0.69 -0.75 4.56 4.78 1xedA1 TYR 24 HB2 0.10 -0.03 -0.01 -0.04 3.06 3.08 1xedA1 TYR 24 HB3 0.17 -0.01 -0.28 -0.04 2.98 2.82 1xedA1 TYR 24 HD2 0.21 0.15 -0.42 -0.04 7.15 7.04 1xedA1 TYR 24 HE2 0.12 -0.06 -0.34 -0.04 6.85 6.54 1xedA1 PRO 25 HA 0.08 0.14 0.50 -0.51 4.44 4.65 1xedA1 PRO 25 HB2 0.13 -0.13 0.14 -0.04 2.28 2.38 1xedA1 PRO 25 HB3 0.08 0.02 0.09 -0.04 2.02 2.17 1xedA1 PRO 25 HG2 0.10 -0.02 0.08 -0.04 2.03 2.15 1xedA1 PRO 25 HG3 0.09 0.13 0.09 -0.04 2.03 2.30 1xedA1 PRO 25 HD2 0.21 0.02 0.14 -0.04 3.68 4.02 1xedA1 PRO 25 HD3 0.18 0.31 0.06 -0.04 3.65 4.17 1xedA1 PRO 26 HA 0.11 0.12 0.55 -0.51 4.44 4.71 1xedA1 PRO 26 HB2 0.01 -0.09 0.20 -0.04 2.28 2.36 1xedA1 PRO 26 HB3 -0.01 0.17 0.10 -0.04 2.02 2.24 1xedA1 PRO 26 HG2 -0.03 0.04 0.01 -0.04 2.03 2.01 1xedA1 PRO 26 HG3 -0.13 0.10 0.01 -0.04 2.03 1.98 1xedA1 PRO 26 HD2 0.02 -0.01 0.19 -0.04 3.68 3.84 1xedA1 PRO 26 HD3 0.00 0.23 0.31 -0.04 3.65 4.15 1xedA1 THR 27 H 0.12 0.55 -0.27 -0.55 8.28 8.14 1xedA1 THR 27 HA 0.04 0.20 0.83 -0.75 4.39 4.71 1xedA1 THR 27 HB 0.04 -0.05 0.07 -0.04 4.32 4.33 1xedA1 THR 27 HG23 0.05 0.03 -0.13 -0.04 1.22 1.12 1xedA1 SER 28 H 0.03 0.18 0.12 -0.55 8.46 8.24 1xedA1 SER 28 HA -0.08 0.10 0.28 -0.75 4.49 4.05 1xedA1 SER 28 HB2 0.07 0.06 0.14 -0.04 3.95 4.17 1xedA1 SER 28 HB3 0.06 -0.09 0.14 -0.04 3.93 4.00 1xedA1 VAL 29 H 0.03 0.09 -0.09 -0.55 8.24 7.72 1xedA1 VAL 29 HA 0.04 0.05 0.31 -0.75 4.13 3.78 1xedA1 VAL 29 HB 0.01 -0.01 0.02 -0.04 2.12 2.10 1xedA1 VAL 29 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1xedA1 VAL 29 HG23 0.03 -0.00 0.04 -0.04 0.95 0.98 1xedA1 ASN 30 H -0.00 0.06 -0.24 -0.55 8.53 7.80 1xedA1 ASN 30 HA -0.13 -0.01 0.38 -0.75 4.76 4.25 1xedA1 ASN 30 HB2 0.11 0.15 0.22 -0.04 2.88 3.31 1xedA1 ASN 30 HB3 -0.08 0.03 -0.04 -0.04 2.79 2.66 1xedA1 ASN 30 HD21 0.05 -0.02 0.00 -0.04 7.03 7.02 1xedA1 ASN 30 HD22 -0.04 0.01 0.00 -0.04 7.74 7.67 1xedA1 ARG 31 H -0.05 0.66 -0.06 -0.55 8.46 8.45 1xedA1 ARG 31 HA 0.00 -0.01 0.25 -0.75 4.34 3.83 1xedA1 ARG 31 HB2 -0.33 0.02 -0.03 -0.04 1.90 1.52 1xedA1 ARG 31 HB3 -0.47 -0.08 -0.09 -0.04 1.80 1.12 1xedA1 ARG 31 HG2 0.09 -0.10 0.01 -0.04 1.67 1.63 1xedA1 ARG 31 HG3 0.13 0.02 -0.17 -0.04 1.67 1.61 1xedA1 ARG 31 HD2 -0.03 -0.11 -0.39 -0.04 3.22 2.65 1xedA1 ARG 31 HD3 -0.05 -0.09 -0.16 -0.04 3.22 2.87 1xedA1 HIS 32 H -0.17 0.38 -0.34 -0.55 8.41 7.74 1xedA1 HIS 32 HA -0.03 0.18 0.97 -0.75 4.63 5.00 1xedA1 HIS 32 HB2 -0.01 -0.00 -0.02 -0.04 3.26 3.19 1xedA1 HIS 32 HB3 -0.01 -0.07 0.08 -0.04 3.20 3.15 1xedA1 HIS 32 HD2 0.01 -0.08 -0.12 -0.04 6.97 6.74 1xedA1 HIS 32 HE1 0.02 -0.03 -0.08 -0.04 7.75 7.62 1xedA1 THR 33 H -0.08 0.43 -0.02 -0.55 8.28 8.06 1xedA1 THR 33 HA -0.01 -0.04 0.54 -0.75 4.39 4.13 1xedA1 THR 33 HB -0.03 0.12 0.14 -0.04 4.32 4.50 1xedA1 THR 33 HG23 -0.15 0.11 0.01 -0.04 1.22 1.15 1xedA1 ARG 34 H -0.02 0.03 0.17 -0.55 8.46 8.09 1xedA1 ARG 34 HA -0.05 0.03 0.37 -0.75 4.34 3.93 1xedA1 ARG 34 HB2 0.01 0.01 0.13 -0.04 1.90 2.00 1xedA1 ARG 34 HB3 0.04 0.03 0.10 -0.04 1.80 1.93 1xedA1 ARG 34 HG2 0.09 0.12 -0.28 -0.04 1.67 1.55 1xedA1 ARG 34 HG3 0.03 -0.14 0.05 -0.04 1.67 1.57 1xedA1 ARG 34 HD2 0.04 -0.08 -0.04 -0.04 3.22 3.09 1xedA1 ARG 34 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1xedA1 LYS 35 H -0.13 -0.01 0.26 -0.55 8.42 7.99 1xedA1 LYS 35 HA -0.46 0.39 0.96 -0.75 4.32 4.45 1xedA1 LYS 35 HB2 -0.46 -0.16 0.04 -0.04 1.87 1.25 1xedA1 LYS 35 HB3 -1.79 0.06 0.01 -0.04 1.79 0.03 1xedA1 LYS 35 HG2 -0.32 -0.03 0.01 -0.04 1.46 1.08 1xedA1 LYS 35 HG3 -0.55 -0.05 -0.08 -0.04 1.46 0.74 1xedA1 LYS 35 HD2 -0.81 -0.02 -0.13 -0.04 1.69 0.69 1xedA1 LYS 35 HD3 -0.43 0.06 -0.46 -0.04 1.68 0.81 1xedA1 LYS 35 HE2 -0.45 -0.15 -0.16 -0.04 2.99 2.18 1xedA1 LYS 35 HE3 -0.76 0.11 -0.13 -0.04 2.99 2.18 1xedA1 TYR 36 H -0.35 0.63 0.29 -0.55 8.29 8.31 1xedA1 TYR 36 HA 0.16 0.19 0.97 -0.75 4.56 5.13 1xedA1 TYR 36 HB2 0.11 -0.06 -0.04 -0.04 3.06 3.03 1xedA1 TYR 36 HB3 0.04 -0.01 -0.32 -0.04 2.98 2.65 1xedA1 TYR 36 HD2 0.05 0.06 -0.55 -0.04 7.15 6.67 1xedA1 TYR 36 HE2 0.03 0.10 -0.70 -0.04 6.85 6.24 1xedA1 TRP 37 H 0.52 0.44 0.27 -0.55 7.97 8.65 1xedA1 TRP 37 HA 0.26 0.36 0.94 -0.75 4.62 5.41 1xedA1 TRP 37 HB2 0.24 0.02 -0.06 -0.04 3.23 3.39 1xedA1 TRP 37 HB3 0.24 -0.04 0.17 -0.04 3.23 3.55 1xedA1 TRP 37 HD1 0.36 -0.11 -0.13 -0.04 7.22 7.29 1xedA1 TRP 37 HE1 0.23 0.01 -0.17 -0.04 10.20 10.22 1xedA1 TRP 37 HE3 0.12 0.04 -0.11 -0.04 7.59 7.60 1xedA1 TRP 37 HZ2 -0.77 0.02 -0.17 -0.04 7.44 6.48 1xedA1 TRP 37 HZ3 0.05 0.01 -0.22 -0.04 7.13 6.94 1xedA1 TRP 37 HH2 -0.12 0.01 -0.19 -0.04 7.19 6.86 1xedA1 CYS 38 H -0.10 0.65 0.26 -0.55 8.50 8.76 1xedA1 CYS 38 HA -0.10 0.16 0.98 -0.75 4.58 4.86 1xedA1 CYS 38 HB2 -0.09 0.02 -0.73 -0.04 2.97 2.13 1xedA1 CYS 38 HB3 0.02 -0.11 -0.50 -0.04 2.97 2.34 1xedA1 ARG 39 H -0.20 0.53 0.17 -0.55 8.46 8.41 1xedA1 ARG 39 HA -0.70 0.22 0.93 -0.75 4.34 4.03 1xedA1 ARG 39 HB2 -0.38 -0.03 0.00 -0.04 1.90 1.45 1xedA1 ARG 39 HB3 -0.25 -0.07 0.16 -0.04 1.80 1.60 1xedA1 ARG 39 HG2 -0.34 0.07 -0.09 -0.04 1.67 1.27 1xedA1 ARG 39 HG3 -0.91 0.12 0.05 -0.04 1.67 0.90 1xedA1 ARG 39 HD2 -0.22 -0.03 -0.05 -0.04 3.22 2.87 1xedA1 ARG 39 HD3 -0.16 -0.08 -0.01 -0.04 3.22 2.93 1xedA1 GLN 40 H -0.35 0.65 0.15 -0.55 8.47 8.38 1xedA1 GLN 40 HA -0.14 0.12 0.14 -0.75 4.36 3.73 1xedA1 GLN 40 HB2 -0.15 -0.01 0.10 -0.04 2.15 2.05 1xedA1 GLN 40 HB3 -0.10 0.01 0.11 -0.04 2.02 1.99 1xedA1 GLN 40 HG2 -0.10 0.01 -0.19 -0.04 2.40 2.08 1xedA1 GLN 40 HG3 -0.17 0.01 -0.38 -0.04 2.39 1.81 1xedA1 GLN 40 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.82 1xedA1 GLN 40 HE22 -0.07 0.01 -0.03 -0.04 7.69 7.56 1xedA1 CYS 46 HA -0.12 0.16 -0.34 -0.75 4.58 3.53 1xedA1 CYS 46 HB2 -0.06 -0.00 -0.09 -0.04 2.97 2.77 1xedA1 CYS 46 HB3 -0.08 -0.07 -0.16 -0.04 2.97 2.61 1xedA1 ILE 47 H -0.12 0.60 0.15 -0.55 8.25 8.33 1xedA1 ILE 47 HA -0.09 0.09 0.80 -0.75 4.18 4.22 1xedA1 ILE 47 HB -0.09 0.01 0.18 -0.04 1.89 1.94 1xedA1 ILE 47 HG12 -0.07 -0.00 -0.02 -0.04 1.49 1.36 1xedA1 ILE 47 HG13 -0.08 0.04 0.01 -0.04 1.21 1.13 1xedA1 ILE 47 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.73 1xedA1 ILE 47 HD13 -0.06 -0.00 0.02 -0.04 0.88 0.80 1xedA1 THR 48 H -0.09 0.14 0.13 -0.55 8.28 7.90 1xedA1 THR 48 HA 0.04 0.06 0.32 -0.75 4.39 4.06 1xedA1 THR 48 HB -0.09 -0.02 0.03 -0.04 4.32 4.20 1xedA1 THR 48 HG23 0.22 -0.01 -0.29 -0.04 1.22 1.09 1xedA1 LEU 49 H 0.15 0.69 0.50 -0.55 8.37 9.17 1xedA1 LEU 49 HA -0.04 0.07 0.86 -0.75 4.35 4.48 1xedA1 LEU 49 HB2 0.24 0.12 0.08 -0.04 1.64 2.04 1xedA1 LEU 49 HB3 -0.81 -0.06 0.01 -0.04 1.64 0.73 1xedA1 LEU 49 HG -0.11 0.06 0.01 -0.04 1.64 1.55 1xedA1 LEU 49 HD13 0.01 0.01 -0.15 -0.04 0.93 0.75 1xedA1 LEU 49 HD23 -0.24 0.00 -0.07 -0.04 0.89 0.54 1xedA1 ILE 50 H 0.34 0.34 0.27 -0.55 8.25 8.65 1xedA1 ILE 50 HA 0.17 0.15 0.53 -0.75 4.18 4.27 1xedA1 ILE 50 HB 0.30 0.07 -0.10 -0.04 1.89 2.12 1xedA1 ILE 50 HG12 0.16 -0.02 -0.22 -0.04 1.49 1.37 1xedA1 ILE 50 HG13 0.11 0.19 0.21 -0.04 1.21 1.67 1xedA1 ILE 50 HG23 0.43 -0.01 -0.14 -0.04 0.93 1.16 1xedA1 ILE 50 HD13 0.09 -0.02 -0.20 -0.04 0.88 0.71 1xedA1 SER 51 H 0.20 0.64 0.30 -0.55 8.46 9.06 1xedA1 SER 51 HA 0.19 0.31 0.98 -0.75 4.49 5.22 1xedA1 SER 51 HB2 0.13 0.07 0.18 -0.04 3.95 4.30 1xedA1 SER 51 HB3 0.21 -0.01 -0.08 -0.04 3.93 4.00 1xedA1 SER 52 H 0.02 0.54 0.34 -0.55 8.46 8.81 1xedA1 SER 52 HA 0.01 0.17 0.61 -0.75 4.49 4.53 1xedA1 SER 52 HB2 -0.05 0.06 0.18 -0.04 3.95 4.09 1xedA1 SER 52 HB3 -0.10 0.03 0.12 -0.04 3.93 3.94 1xedA1 GLU 53 H 0.06 0.02 -0.33 -0.55 8.60 7.80 1xedA1 GLU 53 HA 0.02 0.28 0.84 -0.75 4.29 4.68 1xedA1 GLU 53 HB2 0.04 -0.04 0.08 -0.04 2.09 2.14 1xedA1 GLU 53 HB3 0.02 0.05 0.18 -0.04 1.99 2.21 1xedA1 GLU 53 HG2 0.02 -0.12 0.01 -0.04 2.34 2.20 1xedA1 GLU 53 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1xedA1 GLY 54 H 0.05 0.24 -0.44 -0.55 8.43 7.74 1xedA1 GLY 54 HA2 0.04 0.05 0.25 -0.51 4.01 3.84 1xedA1 GLY 54 HA3 0.05 0.11 0.42 -0.51 4.01 4.07 1xedA1 TYR 55 H 0.16 0.03 -0.24 -0.55 8.29 7.69 1xedA1 TYR 55 HA 0.03 0.24 0.94 -0.75 4.56 5.01 1xedA1 TYR 55 HB2 0.02 0.08 -0.11 -0.04 3.06 3.00 1xedA1 TYR 55 HB3 0.04 -0.12 -0.04 -0.04 2.98 2.82 1xedA1 TYR 55 HD2 0.03 -0.04 -0.24 -0.04 7.15 6.87 1xedA1 TYR 55 HE2 0.01 0.10 -0.26 -0.04 6.85 6.65 1xedA1 VAL 56 H -0.59 0.30 0.06 -0.55 8.24 7.46 1xedA1 VAL 56 HA -0.21 0.14 0.82 -0.75 4.13 4.12 1xedA1 VAL 56 HB -0.11 -0.01 0.08 -0.04 2.12 2.03 1xedA1 VAL 56 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 1xedA1 VAL 56 HG23 -0.03 0.02 -0.30 -0.04 0.95 0.59 1xedA1 SER 57 H -0.27 0.71 0.19 -0.55 8.46 8.54 1xedA1 SER 57 HA -0.22 0.06 0.48 -0.75 4.49 4.05 1xedA1 SER 57 HB2 -0.01 -0.09 0.19 -0.04 3.95 4.00 1xedA1 SER 57 HB3 0.04 0.19 0.22 -0.04 3.93 4.34 1xedA1 SER 58 H -0.00 0.16 0.22 -0.55 8.46 8.29 1xedA1 SER 58 HA 0.00 0.13 0.48 -0.75 4.49 4.35 1xedA1 SER 58 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 1xedA1 SER 58 HB3 0.01 0.04 0.15 -0.04 3.93 4.09 1xedA1 LYS 59 H 0.03 0.03 -0.14 -0.55 8.42 7.80 1xedA1 LYS 59 HA 0.09 0.11 0.42 -0.75 4.32 4.19 1xedA1 LYS 59 HB2 0.06 -0.01 0.07 -0.04 1.87 1.94 1xedA1 LYS 59 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 1xedA1 LYS 59 HG2 0.40 0.06 -0.32 -0.04 1.46 1.56 1xedA1 LYS 59 HG3 0.16 -0.00 0.01 -0.04 1.46 1.58 1xedA1 LYS 59 HD2 0.07 -0.02 -0.04 -0.04 1.69 1.66 1xedA1 LYS 59 HD3 0.02 -0.00 -0.09 -0.04 1.68 1.56 1xedA1 LYS 59 HE2 0.38 0.01 -0.13 -0.04 2.99 3.20 1xedA1 LYS 59 HE3 0.16 -0.05 -0.09 -0.04 2.99 2.97 1xedA1 TYR 60 H 0.18 0.06 -0.44 -0.55 8.29 7.53 1xedA1 TYR 60 HA 0.04 0.22 0.70 -0.75 4.56 4.76 1xedA1 TYR 60 HB2 0.04 0.04 0.04 -0.04 3.06 3.14 1xedA1 TYR 60 HB3 0.04 -0.05 -0.11 -0.04 2.98 2.81 1xedA1 TYR 60 HD2 0.14 0.00 -0.44 -0.04 7.15 6.81 1xedA1 TYR 60 HE2 0.36 0.00 -0.16 -0.04 6.85 7.02 1xedA1 ALA 61 H 0.08 0.39 -0.08 -0.55 8.40 8.24 1xedA1 ALA 61 HA 0.02 -0.07 0.35 -0.75 4.34 3.89 1xedA1 ALA 61 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 1xedA1 GLY 62 H 0.01 0.12 0.24 -0.55 8.43 8.24 1xedA1 GLY 62 HA2 -0.01 -0.03 0.42 -0.51 4.01 3.88 1xedA1 GLY 62 HA3 0.00 0.10 0.52 -0.51 4.01 4.12 1xedA1 ARG 63 H -0.01 0.73 -0.41 -0.55 8.46 8.22 1xedA1 ARG 63 HA -0.05 0.14 0.93 -0.75 4.34 4.61 1xedA1 ARG 63 HB2 -0.07 -0.01 0.14 -0.04 1.90 1.92 1xedA1 ARG 63 HB3 -0.02 -0.01 -0.06 -0.04 1.80 1.67 1xedA1 ARG 63 HG2 0.03 0.06 -0.18 -0.04 1.67 1.53 1xedA1 ARG 63 HG3 -0.15 -0.09 -0.08 -0.04 1.67 1.31 1xedA1 ARG 63 HD2 0.04 -0.08 0.04 -0.04 3.22 3.18 1xedA1 ARG 63 HD3 0.14 0.33 0.15 -0.04 3.22 3.81 1xedA1 ALA 64 H -0.06 0.19 0.04 -0.55 8.40 8.03 1xedA1 ALA 64 HA -0.15 0.17 0.65 -0.75 4.34 4.25 1xedA1 ALA 64 HB3 -0.32 -0.01 0.02 -0.04 1.41 1.06 1xedA1 ASN 65 H -0.10 0.64 0.40 -0.55 8.53 8.92 1xedA1 ASN 65 HA -0.01 0.10 0.64 -0.75 4.76 4.74 1xedA1 ASN 65 HB2 -0.03 0.08 -0.21 -0.04 2.88 2.68 1xedA1 ASN 65 HB3 -0.04 -0.06 -0.03 -0.04 2.79 2.61 1xedA1 ASN 65 HD21 -0.02 0.00 -0.09 -0.04 7.03 6.89 1xedA1 ASN 65 HD22 -0.02 -0.02 -0.10 -0.04 7.74 7.56 1xedA1 LEU 66 H 0.01 0.29 0.13 -0.55 8.37 8.25 1xedA1 LEU 66 HA 0.02 0.34 0.90 -0.75 4.35 4.86 1xedA1 LEU 66 HB2 0.10 -0.01 -0.22 -0.04 1.64 1.47 1xedA1 LEU 66 HB3 0.07 0.00 -0.06 -0.04 1.64 1.62 1xedA1 LEU 66 HG 0.26 0.05 -0.23 -0.04 1.64 1.68 1xedA1 LEU 66 HD13 0.25 -0.03 -0.38 -0.04 0.93 0.73 1xedA1 LEU 66 HD23 0.02 -0.01 -0.45 -0.04 0.89 0.41 1xedA1 THR 67 H 0.04 0.65 0.28 -0.55 8.28 8.71 1xedA1 THR 67 HA -0.10 0.17 1.01 -0.75 4.39 4.72 1xedA1 THR 67 HB -0.03 -0.04 0.08 -0.04 4.32 4.28 1xedA1 THR 67 HG23 -0.56 0.02 -0.10 -0.04 1.22 0.55 1xedA1 ASN 68 H -0.20 0.19 0.21 -0.55 8.53 8.18 1xedA1 ASN 68 HA 0.07 0.18 1.03 -0.75 4.76 5.29 1xedA1 ASN 68 HB2 -0.07 -0.04 0.04 -0.04 2.88 2.77 1xedA1 ASN 68 HB3 -0.08 -0.01 0.16 -0.04 2.79 2.82 1xedA1 ASN 68 HD21 0.06 0.14 0.02 -0.04 7.03 7.21 1xedA1 ASN 68 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.67 1xedA1 PHE 69 H 0.18 0.97 0.32 -0.55 8.34 9.25 1xedA1 PHE 69 HA 0.02 0.15 0.86 -0.75 4.62 4.90 1xedA1 PHE 69 HB2 -0.04 0.07 0.12 -0.04 3.15 3.25 1xedA1 PHE 69 HB3 -0.03 -0.12 0.12 -0.04 3.06 2.99 1xedA1 PHE 69 HD2 -0.02 -0.01 -0.11 -0.04 7.28 7.11 1xedA1 PHE 69 HE2 -0.02 -0.02 -0.08 -0.04 7.38 7.22 1xedA1 PHE 69 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.17 1xedA1 PRO 70 HA 0.15 0.10 0.42 -0.51 4.44 4.59 1xedA1 PRO 70 HB2 0.06 -0.04 0.05 -0.04 2.28 2.31 1xedA1 PRO 70 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 1xedA1 PRO 70 HG2 0.06 0.04 0.04 -0.04 2.03 2.14 1xedA1 PRO 70 HG3 0.06 0.19 0.05 -0.04 2.03 2.29 1xedA1 PRO 70 HD2 0.07 0.06 0.14 -0.04 3.68 3.91 1xedA1 PRO 70 HD3 0.01 0.24 -0.40 -0.04 3.65 3.45 1xedA1 GLU 71 H 0.08 0.11 -0.11 -0.55 8.60 8.13 1xedA1 GLU 71 HA 0.03 0.08 0.39 -0.75 4.29 4.03 1xedA1 ASN 72 H 0.04 0.08 -0.27 -0.55 8.53 7.83 1xedA1 ASN 72 HA -0.02 0.08 0.49 -0.75 4.76 4.55 1xedA1 ASN 72 HB2 -0.04 -0.10 0.05 -0.04 2.88 2.75 1xedA1 ASN 72 HB3 -0.05 0.06 0.03 -0.04 2.79 2.79 1xedA1 ASN 72 HD21 -0.06 -0.01 -0.05 -0.04 7.03 6.86 1xedA1 ASN 72 HD22 -0.18 -0.04 -0.05 -0.04 7.74 7.44 1xedA1 GLY 73 H -0.10 0.17 -0.15 -0.55 8.43 7.81 1xedA1 GLY 73 HA2 -0.73 -0.02 0.26 -0.51 4.01 3.01 1xedA1 GLY 73 HA3 -0.37 0.18 0.61 -0.51 4.01 3.92 1xedA1 THR 74 H -0.17 0.32 0.07 -0.55 8.28 7.96 1xedA1 THR 74 HA -0.27 0.37 0.97 -0.75 4.39 4.71 1xedA1 THR 74 HB -0.50 0.02 -0.02 -0.04 4.32 3.78 1xedA1 THR 74 HG23 -0.82 0.01 -0.37 -0.04 1.22 0.01 1xedA1 PHE 75 H -0.12 0.59 0.34 -0.55 8.34 8.60 1xedA1 PHE 75 HA 0.06 0.21 0.86 -0.75 4.62 5.00 1xedA1 PHE 75 HB2 0.01 0.01 -0.10 -0.04 3.15 3.03 1xedA1 PHE 75 HB3 0.12 -0.02 -0.06 -0.04 3.06 3.05 1xedA1 PHE 75 HD2 0.19 -0.01 -0.27 -0.04 7.28 7.14 1xedA1 PHE 75 HE2 0.10 0.04 -0.22 -0.04 7.38 7.26 1xedA1 PHE 75 HZ -0.03 -0.04 -0.04 -0.04 7.32 7.16 1xedA1 VAL 76 H 0.14 0.58 0.34 -0.55 8.24 8.75 1xedA1 VAL 76 HA -0.16 0.38 1.21 -0.75 4.13 4.81 1xedA1 VAL 76 HB 0.07 -0.06 0.01 -0.04 2.12 2.09 1xedA1 VAL 76 HG13 -0.08 0.00 -0.27 -0.04 0.97 0.58 1xedA1 VAL 76 HG23 0.07 0.01 -0.21 -0.04 0.95 0.79 1xedA1 VAL 77 H -0.26 0.65 0.35 -0.55 8.24 8.44 1xedA1 VAL 77 HA -0.14 0.33 1.12 -0.75 4.13 4.69 1xedA1 VAL 77 HB -0.76 -0.04 0.18 -0.04 2.12 1.46 1xedA1 VAL 77 HG13 -0.78 0.00 -0.19 -0.04 0.97 -0.04 1xedA1 VAL 77 HG23 -0.17 -0.01 -0.12 -0.04 0.95 0.61 1xedA1 ASN 78 H -0.14 0.60 0.31 -0.55 8.53 8.75 1xedA1 ASN 78 HA -0.16 0.24 1.05 -0.75 4.76 5.13 1xedA1 ASN 78 HB2 -0.08 -0.07 0.07 -0.04 2.88 2.76 1xedA1 ASN 78 HB3 -0.09 0.03 -0.06 -0.04 2.79 2.63 1xedA1 ASN 78 HD21 -0.00 -0.00 -0.16 -0.04 7.03 6.82 1xedA1 ASN 78 HD22 -0.03 -0.02 -0.12 -0.04 7.74 7.52 1xedA1 ILE 79 H -0.17 0.85 0.37 -0.55 8.25 8.75 1xedA1 ILE 79 HA -0.26 0.23 1.11 -0.75 4.18 4.51 1xedA1 ILE 79 HB -0.18 -0.07 0.06 -0.04 1.89 1.65 1xedA1 ILE 79 HG12 -0.42 0.03 -0.18 -0.04 1.49 0.89 1xedA1 ILE 79 HG13 -0.36 -0.09 -0.58 -0.04 1.21 0.14 1xedA1 ILE 79 HG23 -0.26 0.03 -0.14 -0.04 0.93 0.52 1xedA1 ILE 79 HD13 -0.19 -0.01 -0.18 -0.04 0.88 0.46 1xedA1 ALA 80 H -0.15 0.84 0.34 -0.55 8.40 8.88 1xedA1 ALA 80 HA -0.06 0.07 1.08 -0.75 4.34 4.68 1xedA1 ALA 80 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.36 1xedA1 GLN 81 H -0.02 0.15 0.11 -0.55 8.47 8.16 1xedA1 GLN 81 HA 0.00 0.10 0.32 -0.75 4.36 4.02 1xedA1 GLN 81 HB2 -0.01 -0.04 -0.04 -0.04 2.15 2.03 1xedA1 GLN 81 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 1xedA1 GLN 81 HG2 0.01 -0.02 0.04 -0.04 2.40 2.38 1xedA1 GLN 81 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 1xedA1 GLN 81 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 1xedA1 GLN 81 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 1xedA1 LEU 82 H -0.00 0.48 -0.15 -0.55 8.37 8.15 1xedA1 LEU 82 HA 0.02 0.09 0.33 -0.75 4.35 4.03 1xedA1 LEU 82 HB2 0.01 -0.02 -0.04 -0.04 1.64 1.54 1xedA1 LEU 82 HB3 0.03 -0.01 -0.22 -0.04 1.64 1.40 1xedA1 LEU 82 HG -0.03 0.09 -0.27 -0.04 1.64 1.39 1xedA1 LEU 82 HD13 -0.01 -0.02 -0.30 -0.04 0.93 0.55 1xedA1 LEU 82 HD23 0.02 0.01 -0.18 -0.04 0.89 0.69 1xedA1 SER 83 H 0.06 0.13 0.19 -0.55 8.46 8.29 1xedA1 SER 83 HA 0.04 0.20 0.87 -0.75 4.49 4.84 1xedA1 SER 83 HB2 0.04 -0.10 0.19 -0.04 3.95 4.04 1xedA1 SER 83 HB3 0.04 0.20 0.03 -0.04 3.93 4.16 1xedA1 GLN 84 H 0.03 0.20 0.17 -0.55 8.47 8.33 1xedA1 GLN 84 HA 0.04 0.14 0.42 -0.75 4.36 4.20 1xedA1 GLN 84 HB2 0.02 0.05 0.12 -0.04 2.15 2.31 1xedA1 GLN 84 HB3 0.02 0.00 0.15 -0.04 2.02 2.15 1xedA1 GLN 84 HG2 0.02 -0.02 0.09 -0.04 2.40 2.46 1xedA1 GLN 84 HG3 0.03 0.03 -0.13 -0.04 2.39 2.29 1xedA1 GLN 84 HE21 0.02 0.01 -0.03 -0.04 6.97 6.92 1xedA1 GLN 84 HE22 0.02 0.02 -0.14 -0.04 7.69 7.55 1xedA1 ASP 85 H 0.06 -0.00 -0.33 -0.55 8.40 7.58 1xedA1 ASP 85 HA 0.05 0.14 0.45 -0.75 4.63 4.51 1xedA1 ASP 85 HB2 0.08 -0.02 -0.01 -0.04 2.71 2.72 1xedA1 ASP 85 HB3 0.07 0.06 0.02 -0.04 2.70 2.81 1xedA1 ASP 86 H 0.10 0.31 -0.41 -0.55 8.40 7.86 1xedA1 ASP 86 HA 0.26 0.16 0.42 -0.75 4.63 4.71 1xedA1 ASP 86 HB2 0.11 0.07 0.01 -0.04 2.71 2.86 1xedA1 ASP 86 HB3 0.18 0.00 -0.07 -0.04 2.70 2.77 1xedA1 SER 87 H 0.10 0.15 -0.28 -0.55 8.46 7.89 1xedA1 SER 87 HA 0.14 0.13 0.38 -0.75 4.49 4.38 1xedA1 SER 87 HB2 0.06 0.09 0.13 -0.04 3.95 4.20 1xedA1 SER 87 HB3 0.07 0.01 0.12 -0.04 3.93 4.08 1xedA1 GLY 88 H 0.20 0.68 0.49 -0.55 8.43 9.25 1xedA1 GLY 88 HA2 0.03 -0.04 0.34 -0.51 4.01 3.83 1xedA1 GLY 88 HA3 -0.01 0.16 0.59 -0.51 4.01 4.23 1xedA1 ARG 89 H -0.17 0.20 0.23 -0.55 8.46 8.18 1xedA1 ARG 89 HA 0.07 0.23 1.15 -0.75 4.34 5.04 1xedA1 ARG 89 HB2 -0.11 -0.03 0.19 -0.04 1.90 1.91 1xedA1 ARG 89 HB3 -0.07 0.06 0.08 -0.04 1.80 1.83 1xedA1 ARG 89 HG2 0.00 0.03 -0.13 -0.04 1.67 1.52 1xedA1 ARG 89 HG3 -0.04 -0.02 0.00 -0.04 1.67 1.58 1xedA1 ARG 89 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.13 1xedA1 ARG 89 HD3 -0.03 0.04 -0.01 -0.04 3.22 3.18 1xedA1 TYR 90 H 0.11 0.85 0.47 -0.55 8.29 9.17 1xedA1 TYR 90 HA -0.35 0.10 1.09 -0.75 4.56 4.64 1xedA1 TYR 90 HB2 -0.62 0.00 0.00 -0.04 3.06 2.40 1xedA1 TYR 90 HB3 -1.66 0.01 0.13 -0.04 2.98 1.42 1xedA1 TYR 90 HD2 -0.50 0.01 -0.32 -0.04 7.15 6.30 1xedA1 TYR 90 HE2 0.11 0.02 -0.17 -0.04 6.85 6.78 1xedA1 LYS 91 H -0.38 0.52 0.33 -0.55 8.42 8.34 1xedA1 LYS 91 HA 0.03 0.32 0.93 -0.75 4.32 4.85 1xedA1 LYS 91 HB2 0.07 -0.10 -0.13 -0.04 1.87 1.67 1xedA1 LYS 91 HB3 0.13 0.03 -0.21 -0.04 1.79 1.71 1xedA1 LYS 91 HG2 -0.01 0.04 -0.17 -0.04 1.46 1.28 1xedA1 LYS 91 HG3 -0.05 -0.06 -0.43 -0.04 1.46 0.89 1xedA1 LYS 91 HD2 0.06 -0.03 -0.22 -0.04 1.69 1.46 1xedA1 LYS 91 HD3 0.09 0.02 -0.20 -0.04 1.68 1.55 1xedA1 LYS 91 HE2 -0.01 0.00 -0.12 -0.04 2.99 2.82 1xedA1 LYS 91 HE3 -0.03 -0.04 -0.14 -0.04 2.99 2.74 1xedA1 CYS 92 H 0.22 0.53 0.30 -0.55 8.50 9.00 1xedA1 CYS 92 HA 0.37 0.35 1.03 -0.75 4.58 5.58 1xedA1 CYS 92 HB2 0.19 0.03 0.05 -0.04 2.97 3.20 1xedA1 CYS 92 HB3 0.52 -0.05 -0.03 -0.04 2.97 3.37 1xedA1 GLY 93 H -0.37 0.44 0.27 -0.55 8.43 8.23 1xedA1 GLY 93 HA2 -0.01 0.13 0.59 -0.51 4.01 4.22 1xedA1 GLY 93 HA3 -0.41 0.06 0.29 -0.51 4.01 3.44 1xedA1 LEU 94 H -0.04 0.60 0.25 -0.55 8.37 8.64 1xedA1 LEU 94 HA -0.17 0.35 1.00 -0.75 4.35 4.78 1xedA1 LEU 94 HB2 -0.04 -0.07 0.04 -0.04 1.64 1.53 1xedA1 LEU 94 HB3 -0.15 0.02 0.01 -0.04 1.64 1.49 1xedA1 LEU 94 HG -0.03 -0.01 -0.12 -0.04 1.64 1.44 1xedA1 LEU 94 HD13 -0.39 0.03 -0.06 -0.04 0.93 0.48 1xedA1 LEU 94 HD23 -0.31 0.02 -0.38 -0.04 0.89 0.18 1xedA1 GLY 95 H 0.01 0.61 0.14 -0.55 8.43 8.65 1xedA1 GLY 95 HA2 0.04 -0.09 0.32 -0.51 4.01 3.77 1xedA1 GLY 95 HA3 0.06 0.02 0.50 -0.51 4.01 4.09 1xedA1 ILE 96 H 0.04 0.11 0.15 -0.55 8.25 8.00 1xedA1 ILE 96 HA -0.09 0.11 0.59 -0.75 4.18 4.04 1xedA1 ILE 96 HB -0.01 0.02 0.09 -0.04 1.89 1.95 1xedA1 ILE 96 HG12 -0.06 0.02 0.01 -0.04 1.49 1.42 1xedA1 ILE 96 HG13 -0.02 -0.02 -0.05 -0.04 1.21 1.08 1xedA1 ILE 96 HG23 -0.06 -0.04 -0.17 -0.04 0.93 0.61 1xedA1 ILE 96 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.81 1xedA1 ASN 97 H -0.30 0.14 0.05 -0.55 8.53 7.88 1xedA1 ASN 97 HA -0.48 0.13 0.16 -0.75 4.76 3.81 1xedA1 ASN 97 HB2 -0.23 -0.05 0.07 -0.04 2.88 2.63 1xedA1 ASN 97 HB3 -0.22 0.11 -0.10 -0.04 2.79 2.54 1xedA1 ASN 97 HD21 -0.29 -0.12 -0.26 -0.04 7.03 6.31 1xedA1 ASN 97 HD22 -0.22 0.16 -0.23 -0.04 7.74 7.41 1xedA1 SER 98 H -0.08 0.06 -0.19 -0.55 8.46 7.70 1xedA1 SER 98 HA -0.02 0.20 0.47 -0.75 4.49 4.39 1xedA1 SER 98 HB2 -0.05 -0.01 0.04 -0.04 3.95 3.89 1xedA1 SER 98 HB3 -0.03 -0.01 -0.02 -0.04 3.93 3.83 1xedA1 ARG 99 H 0.02 0.40 -0.69 -0.55 8.46 7.63 1xedA1 ARG 99 HA 0.02 0.09 0.51 -0.75 4.34 4.21 1xedA1 GLY 100 H 0.07 0.31 -0.25 -0.55 8.43 8.01 1xedA1 GLY 100 HA2 0.07 0.03 0.24 -0.51 4.01 3.84 1xedA1 GLY 100 HA3 0.05 0.13 0.45 -0.51 4.01 4.14 1xedA1 LEU 101 H 0.09 0.08 -0.62 -0.55 8.37 7.37 1xedA1 LEU 101 HA 0.09 0.09 0.42 -0.75 4.35 4.20 1xedA1 LEU 101 HB2 0.07 0.00 0.07 -0.04 1.64 1.74 1xedA1 LEU 101 HB3 0.09 0.11 0.19 -0.04 1.64 1.98 1xedA1 LEU 101 HG 0.07 -0.05 0.05 -0.04 1.64 1.67 1xedA1 LEU 101 HD13 0.08 0.02 0.02 -0.04 0.93 1.01 1xedA1 LEU 101 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 1xedA1 SER 102 H 0.11 0.63 0.47 -0.55 8.46 9.12 1xedA1 SER 102 HA 0.12 0.12 0.86 -0.75 4.49 4.84 1xedA1 SER 102 HB2 0.13 -0.10 -0.03 -0.04 3.95 3.90 1xedA1 SER 102 HB3 0.15 -0.06 -0.38 -0.04 3.93 3.59 1xedA1 PHE 103 H 0.20 0.40 0.26 -0.55 8.34 8.65 1xedA1 PHE 103 HA 0.06 0.12 0.70 -0.75 4.62 4.74 1xedA1 PHE 103 HB2 0.07 0.10 -0.33 -0.04 3.15 2.95 1xedA1 PHE 103 HB3 0.05 -0.07 -0.11 -0.04 3.06 2.90 1xedA1 PHE 103 HD2 0.05 0.06 -0.23 -0.04 7.28 7.11 1xedA1 PHE 103 HE2 0.01 0.02 -0.43 -0.04 7.38 6.94 1xedA1 PHE 103 HZ -0.05 -0.09 -0.02 -0.04 7.32 7.12 1xedA1 ASP 104 H -0.65 0.15 0.14 -0.55 8.40 7.49 1xedA1 ASP 104 HA -0.09 0.22 0.92 -0.75 4.63 4.92 1xedA1 ASP 104 HB2 -0.27 -0.02 0.13 -0.04 2.71 2.50 1xedA1 ASP 104 HB3 -0.12 0.04 0.07 -0.04 2.70 2.65 1xedA1 VAL 105 H 0.03 0.68 0.29 -0.55 8.24 8.68 1xedA1 VAL 105 HA 0.12 0.34 0.97 -0.75 4.13 4.81 1xedA1 VAL 105 HB 0.35 -0.13 -0.08 -0.04 2.12 2.22 1xedA1 VAL 105 HG13 0.28 0.01 -0.32 -0.04 0.97 0.90 1xedA1 VAL 105 HG23 0.41 0.07 -0.30 -0.04 0.95 1.09 1xedA1 SER 106 H 0.09 0.64 0.28 -0.55 8.46 8.93 1xedA1 SER 106 HA 0.13 0.18 1.09 -0.75 4.49 5.14 1xedA1 SER 106 HB2 0.05 0.07 0.30 -0.04 3.95 4.33 1xedA1 SER 106 HB3 0.06 -0.04 0.03 -0.04 3.93 3.94 1xedA1 LEU 107 H 0.24 0.79 0.39 -0.55 8.37 9.24 1xedA1 LEU 107 HA 0.10 0.28 1.03 -0.75 4.35 5.00 1xedA1 LEU 107 HB2 0.09 -0.03 -0.12 -0.04 1.64 1.55 1xedA1 LEU 107 HB3 0.25 0.09 0.12 -0.04 1.64 2.06 1xedA1 LEU 107 HG 0.10 -0.09 -0.44 -0.04 1.64 1.17 1xedA1 LEU 107 HD13 0.03 0.02 -0.21 -0.04 0.93 0.73 1xedA1 LEU 107 HD23 -0.04 0.02 -0.18 -0.04 0.89 0.65 1xedA1 GLU 108 H 0.06 0.78 0.37 -0.55 8.60 9.27 1xedA1 GLU 108 HA 0.07 0.11 0.96 -0.75 4.29 4.67 1xedA1 GLU 108 HB2 0.04 -0.02 0.16 -0.04 2.09 2.23 1xedA1 GLU 108 HB3 0.04 -0.02 -0.01 -0.04 1.99 1.95 1xedA1 GLU 108 HG2 0.06 0.02 -0.31 -0.04 2.34 2.06 1xedA1 GLU 108 HG3 0.04 -0.01 -0.08 -0.04 2.34 2.24 1xedA1 VAL 109 H 0.06 0.19 0.01 -0.55 8.24 7.94 1xedA1 VAL 109 HA 0.03 0.14 0.63 -0.75 4.13 4.17 1xedA1 VAL 109 HB 0.05 -0.02 0.02 -0.04 2.12 2.13 1xedA1 VAL 109 HG13 0.03 -0.00 -0.55 -0.04 0.97 0.40 1xedA1 VAL 109 HG23 0.06 0.02 -0.34 -0.04 0.95 0.65 1xedA1 LEU 110 H 0.01 0.60 0.23 -0.55 8.37 8.66 1xedA1 LEU 110 HA -0.00 -0.03 0.39 -0.75 4.35 3.96 1xedA1 LEU 110 HB2 -0.01 0.01 0.10 -0.04 1.64 1.69 1xedA1 LEU 110 HB3 -0.00 0.01 0.06 -0.04 1.64 1.66 1xedA1 LEU 110 HG 0.01 0.09 0.09 -0.04 1.64 1.78 1xedA1 LEU 110 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 1xedA1 LEU 110 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 1xedA1 GLU 111 H -0.05 0.07 0.19 -0.55 8.60 8.26 1xedA1 GLU 111 HA -0.03 0.02 0.41 -0.75 4.29 3.93 1xedA1 GLU 111 HB2 -0.11 0.04 0.04 -0.04 2.09 2.02 1xedA1 GLU 111 HB3 -0.07 0.02 0.14 -0.04 1.99 2.04 1xedA1 GLU 111 HG2 -0.18 -0.04 0.08 -0.04 2.34 2.16 1xedA1 GLU 111 HG3 -0.58 -0.00 -0.25 -0.04 2.34 1.46 1xedA1 HIS 112 H 0.04 0.11 0.20 -0.55 8.41 8.21 1xedA1 HIS 112 HA -0.06 0.09 0.68 -0.75 4.63 4.58 1xedA1 HIS 112 HB2 -0.04 0.04 0.19 -0.04 3.26 3.42 1xedA1 HIS 112 HB3 -0.06 -0.06 0.18 -0.04 3.20 3.21 1xedA1 HIS 112 HD2 -0.11 0.30 -0.16 -0.04 6.97 6.95 1xedA1 HIS 112 HE1 0.13 -0.04 -0.01 -0.04 7.75 7.78 1xedA1 HIS 113 H 0.10 0.14 0.15 -0.55 8.41 8.26 1xedA1 HIS 113 HA -0.02 0.02 0.51 -0.75 4.63 4.39 1xedA1 HIS 113 HB2 -0.04 0.02 0.11 -0.04 3.26 3.31 1xedA1 HIS 113 HB3 -0.22 0.04 0.10 -0.04 3.20 3.06 1xedA1 HIS 113 HD2 -0.02 0.02 0.04 -0.04 6.97 6.97 1xedA1 HIS 113 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.68 1xedA1 HIS 114 H -0.06 0.03 0.15 -0.55 8.41 7.99 1xedA1 HIS 114 HA -0.14 0.10 0.40 -0.75 4.63 4.24 1xedA1 HIS 114 HB2 0.02 -0.04 0.10 -0.04 3.26 3.30 1xedA1 HIS 114 HB3 0.00 0.03 0.13 -0.04 3.20 3.32 1xedA1 HIS 114 HD2 0.15 -0.19 -0.19 -0.04 6.97 6.68 1xedA1 HIS 114 HE1 0.03 0.02 0.02 -0.04 7.75 7.78 1xedA1 HIS 115 H 0.16 0.10 0.07 -0.55 8.41 8.19 1xedA1 HIS 115 HA 0.12 0.32 0.95 -0.75 4.63 5.26 1xedA1 HIS 115 HB2 0.09 -0.05 0.17 -0.04 3.26 3.43 1xedA1 HIS 115 HB3 0.08 0.02 0.16 -0.04 3.20 3.42 1xedA1 HIS 115 HD2 0.11 0.09 -0.13 -0.04 6.97 7.00 1xedA1 HIS 115 HE1 0.21 -0.02 -0.03 -0.04 7.75 7.87 1xedA1 HIS 116 H 0.47 0.21 -0.21 -0.55 8.41 8.34 1xedA1 HIS 116 HA 0.19 0.11 0.86 -0.75 4.63 5.04 1xedA1 HIS 116 HB2 0.15 -0.03 -0.01 -0.04 3.26 3.34 1xedA1 HIS 116 HB3 0.27 0.00 0.11 -0.04 3.20 3.53 1xedA1 HIS 116 HD2 -0.02 -0.00 -0.11 -0.04 6.97 6.80 1xedA1 HIS 116 HE1 0.10 -0.00 -0.03 -0.04 7.75 7.78 1xedA1 HIS 117 H -0.07 0.13 0.03 -0.55 8.41 7.95 1xedA1 HIS 117 HA -0.16 0.04 0.17 -0.75 4.63 3.93 1xedA1 HIS 117 HB2 -0.10 0.34 -0.08 -0.04 3.26 3.38 1xedA1 HIS 117 HB3 -0.06 0.00 0.12 -0.04 3.20 3.23 1xedA1 HIS 117 HD2 -0.03 0.01 0.00 -0.04 6.97 6.90 1xedA1 HIS 117 HE1 -0.06 -0.00 -0.03 -0.04 7.75 7.62