============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 30 1.000 -19.808 62.437 -14.531 -99.200 -91.000 HIS 36 0.900 -35.897 62.202 -31.096 -99.200 -91.000 PHE 39 1.000 -27.495 59.714 -30.948 -99.200 -91.000 PHE 53 1.000 -13.092 48.854 -16.693 -99.200 -91.000 TYR 64 0.840 -16.091 50.514 -35.125 -99.200 -91.000 TYR 68 0.840 -13.020 60.437 -33.959 -99.200 -91.000 TYR 70 0.840 -13.125 54.654 -43.488 -99.200 -91.000 PHE 71 1.000 -15.799 54.670 -39.338 -99.200 -91.000 PHE 77 1.000 -20.219 58.097 -40.213 -99.200 -91.000 TYR 81 0.840 -22.177 61.070 -30.000 -99.200 -91.000 TYR 89 0.840 -20.041 58.563 -10.800 -99.200 -91.000 TRP 94 1.040 -13.802 49.904 -20.873 -99.200 -91.000 TRP6 94 1.020 -15.358 49.857 -22.653 -99.200 -91.000 PHE 95 1.000 -14.885 55.356 -24.129 -99.200 -91.000 TYR 105 0.840 -17.096 58.953 -21.202 -99.200 -91.000 PHE 113 1.000 -30.560 54.697 -28.236 -99.200 -91.000 PHE 126 1.000 -21.247 34.498 -21.168 -99.200 -91.000 PHE 127 1.000 -23.810 34.003 -12.586 -99.200 -91.000 TRP 133 1.040 -27.456 41.823 -30.928 -99.200 -91.000 TRP6 133 1.020 -26.969 39.632 -30.184 -99.200 -91.000 PHE 135 1.000 -27.094 48.915 -31.728 -99.200 -91.000 PHE 148 1.000 -23.202 48.669 -40.996 -99.200 -91.000 HIS 155 0.900 -33.949 37.819 -24.151 -99.200 -91.000 TYR 162 0.840 -15.824 43.259 -33.210 -99.200 -91.000 PHE 173 1.000 -23.942 50.804 -45.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xiyB1 GLU 3 HA -0.04 -0.04 0.18 -0.75 4.29 3.63 1xiyB1 ASN 4 H -0.02 0.84 0.23 -0.55 8.53 9.04 1xiyB1 ASN 4 HA -0.00 0.01 0.28 -0.75 4.76 4.30 1xiyB1 ASP 5 H -0.02 0.05 -0.54 -0.55 8.40 7.34 1xiyB1 ASP 5 HA -0.01 0.15 0.80 -0.75 4.63 4.82 1xiyB1 ASP 5 HB2 -0.03 -0.02 -0.08 -0.04 2.71 2.54 1xiyB1 ASP 5 HB3 -0.02 0.00 0.04 -0.04 2.70 2.69 1xiyB1 LEU 6 H 0.00 0.07 0.13 -0.55 8.37 8.02 1xiyB1 LEU 6 HA -0.00 0.29 0.63 -0.75 4.35 4.52 1xiyB1 LEU 6 HB2 0.05 -0.08 0.09 -0.04 1.64 1.65 1xiyB1 LEU 6 HB3 0.04 0.07 0.05 -0.04 1.64 1.75 1xiyB1 LEU 6 HG -0.01 -0.04 0.05 -0.04 1.64 1.60 1xiyB1 LEU 6 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.84 1xiyB1 LEU 6 HD23 -0.08 -0.00 -0.11 -0.04 0.89 0.66 1xiyB1 ILE 7 H 0.04 0.55 0.25 -0.55 8.25 8.54 1xiyB1 ILE 7 HA -0.03 0.08 0.37 -0.75 4.18 3.85 1xiyB1 ILE 7 HB 0.08 -0.01 -0.00 -0.04 1.89 1.91 1xiyB1 ILE 7 HG12 0.07 0.08 0.04 -0.04 1.49 1.64 1xiyB1 ILE 7 HG13 0.20 0.07 -0.36 -0.04 1.21 1.09 1xiyB1 ILE 7 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.72 1xiyB1 ILE 7 HD13 -0.35 -0.03 -0.16 -0.04 0.88 0.30 1xiyB1 PRO 8 HA -0.07 0.09 0.40 -0.51 4.44 4.35 1xiyB1 PRO 8 HB2 -0.14 -0.06 -0.12 -0.04 2.28 1.92 1xiyB1 PRO 8 HB3 -0.15 0.13 0.02 -0.04 2.02 1.98 1xiyB1 PRO 8 HG2 -0.57 -0.11 -0.04 -0.04 2.03 1.27 1xiyB1 PRO 8 HG3 -0.53 0.09 -0.13 -0.04 2.03 1.41 1xiyB1 PRO 8 HD2 -0.33 0.03 0.11 -0.04 3.68 3.45 1xiyB1 PRO 8 HD3 -0.22 0.24 0.06 -0.04 3.65 3.69 1xiyB1 ASN 9 H -0.19 0.22 0.08 -0.55 8.53 8.10 1xiyB1 ASN 9 HA -0.29 0.03 0.89 -0.75 4.76 4.63 1xiyB1 ASN 9 HB2 -1.59 0.14 0.01 -0.04 2.88 1.40 1xiyB1 ASN 9 HB3 -0.31 0.04 0.19 -0.04 2.79 2.67 1xiyB1 ASN 9 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.92 1xiyB1 ASN 9 HD22 -0.07 0.08 -0.00 -0.04 7.74 7.71 1xiyB1 VAL 10 H 0.05 0.20 0.12 -0.55 8.24 8.06 1xiyB1 VAL 10 HA 0.00 0.24 0.80 -0.75 4.13 4.42 1xiyB1 VAL 10 HB 0.06 -0.02 0.01 -0.04 2.12 2.12 1xiyB1 VAL 10 HG13 -0.01 0.03 -0.34 -0.04 0.97 0.61 1xiyB1 VAL 10 HG23 0.20 -0.00 -0.32 -0.04 0.95 0.78 1xiyB1 LYS 11 H 0.03 0.17 0.13 -0.55 8.42 8.20 1xiyB1 LYS 11 HA 0.04 0.22 0.64 -0.75 4.32 4.46 1xiyB1 LYS 11 HB2 0.03 -0.02 0.12 -0.04 1.87 1.95 1xiyB1 LYS 11 HB3 0.02 0.03 -0.01 -0.04 1.79 1.80 1xiyB1 LYS 11 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.36 1xiyB1 LYS 11 HG3 0.02 0.05 -0.01 -0.04 1.46 1.48 1xiyB1 LYS 11 HD2 0.02 0.00 -0.13 -0.04 1.69 1.54 1xiyB1 LYS 11 HD3 0.02 -0.05 -0.28 -0.04 1.68 1.33 1xiyB1 LYS 11 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 1xiyB1 LYS 11 HE3 0.02 0.04 -0.06 -0.04 2.99 2.95 1xiyB1 VAL 12 H 0.02 0.62 0.42 -0.55 8.24 8.75 1xiyB1 VAL 12 HA 0.02 0.07 0.87 -0.75 4.13 4.33 1xiyB1 VAL 12 HB -0.03 0.06 0.01 -0.04 2.12 2.12 1xiyB1 VAL 12 HG13 0.04 -0.04 -0.21 -0.04 0.97 0.72 1xiyB1 VAL 12 HG23 -0.01 0.04 -0.15 -0.04 0.95 0.79 1xiyB1 MET 13 H -0.05 0.65 0.40 -0.55 8.47 8.93 1xiyB1 MET 13 HA -0.05 0.32 1.18 -0.75 4.52 5.21 1xiyB1 MET 13 HB2 -0.05 -0.02 -0.02 -0.04 2.15 2.03 1xiyB1 MET 13 HB3 -0.10 -0.10 0.20 -0.04 2.03 2.00 1xiyB1 MET 13 HG2 -0.23 0.00 -0.14 -0.04 2.63 2.22 1xiyB1 MET 13 HG3 -0.06 0.00 0.00 -0.04 2.56 2.46 1xiyB1 MET 13 HE3 0.03 0.01 -0.17 -0.04 2.10 1.93 1xiyB1 ILE 14 H -0.07 0.65 0.38 -0.55 8.25 8.67 1xiyB1 ILE 14 HA -0.17 0.20 0.99 -0.75 4.18 4.45 1xiyB1 ILE 14 HB -0.22 0.02 0.11 -0.04 1.89 1.75 1xiyB1 ILE 14 HG12 -0.08 0.10 -0.03 -0.04 1.49 1.45 1xiyB1 ILE 14 HG13 -0.07 -0.09 -0.25 -0.04 1.21 0.75 1xiyB1 ILE 14 HG23 -0.21 0.01 -0.21 -0.04 0.93 0.48 1xiyB1 ILE 14 HD13 -0.11 0.02 -0.14 -0.04 0.88 0.61 1xiyB1 ASP 15 H -0.25 0.31 0.21 -0.55 8.40 8.12 1xiyB1 ASP 15 HA 0.24 0.21 0.94 -0.75 4.63 5.26 1xiyB1 ASP 15 HB2 0.14 0.03 0.05 -0.04 2.71 2.88 1xiyB1 ASP 15 HB3 -0.27 0.02 0.24 -0.04 2.70 2.65 1xiyB1 VAL 16 H 0.04 0.76 0.32 -0.55 8.24 8.81 1xiyB1 VAL 16 HA -0.05 0.08 0.37 -0.75 4.13 3.77 1xiyB1 VAL 16 HB -0.01 -0.01 0.18 -0.04 2.12 2.24 1xiyB1 VAL 16 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.79 1xiyB1 VAL 16 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.91 1xiyB1 ARG 17 H -0.00 0.09 -0.02 -0.55 8.46 7.97 1xiyB1 ARG 17 HA -0.02 0.11 0.43 -0.75 4.34 4.10 1xiyB1 ARG 17 HB2 0.01 -0.11 0.07 -0.04 1.90 1.83 1xiyB1 ARG 17 HB3 0.00 0.31 -0.02 -0.04 1.80 2.05 1xiyB1 ARG 17 HG2 -0.01 0.03 -0.00 -0.04 1.67 1.64 1xiyB1 ARG 17 HG3 -0.02 -0.07 0.04 -0.04 1.67 1.57 1xiyB1 ARG 17 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 1xiyB1 ARG 17 HD3 -0.00 0.16 -0.19 -0.04 3.22 3.15 1xiyB1 ASN 18 H -0.06 -0.01 -0.33 -0.55 8.53 7.59 1xiyB1 ASN 18 HA -0.07 0.13 0.40 -0.75 4.76 4.48 1xiyB1 ASN 18 HB2 -0.22 -0.05 0.11 -0.04 2.88 2.68 1xiyB1 ASN 18 HB3 -0.41 0.06 0.22 -0.04 2.79 2.62 1xiyB1 ASN 18 HD21 -0.08 0.17 -0.02 -0.04 7.03 7.06 1xiyB1 ASN 18 HD22 -0.04 0.02 0.02 -0.04 7.74 7.70 1xiyB1 MET 19 H -0.16 0.45 0.00 -0.55 8.47 8.21 1xiyB1 MET 19 HA -0.11 0.05 0.40 -0.75 4.52 4.11 1xiyB1 MET 19 HB2 -0.10 0.04 0.13 -0.04 2.15 2.18 1xiyB1 MET 19 HB3 -0.08 0.03 -0.00 -0.04 2.03 1.94 1xiyB1 MET 19 HG2 -0.25 -0.05 0.07 -0.04 2.63 2.36 1xiyB1 MET 19 HG3 -0.18 -0.06 -0.04 -0.04 2.56 2.24 1xiyB1 MET 19 HE3 -0.65 -0.02 -0.10 -0.04 2.10 1.29 1xiyB1 ASN 20 H -0.05 0.34 -0.31 -0.55 8.53 7.97 1xiyB1 ASN 20 HA -0.01 0.18 0.76 -0.75 4.76 4.93 1xiyB1 ASN 20 HB2 -0.02 -0.02 0.06 -0.04 2.88 2.86 1xiyB1 ASN 20 HB3 -0.01 -0.03 0.10 -0.04 2.79 2.81 1xiyB1 ASN 20 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 1xiyB1 ASN 20 HD22 -0.02 -0.06 -0.07 -0.04 7.74 7.56 1xiyB1 ASN 21 H -0.03 0.35 -0.40 -0.55 8.53 7.90 1xiyB1 ASN 21 HA -0.02 0.05 0.31 -0.75 4.76 4.35 1xiyB1 ASN 21 HB2 -0.01 0.16 -0.11 -0.04 2.88 2.88 1xiyB1 ASN 21 HB3 -0.01 -0.10 0.26 -0.04 2.79 2.89 1xiyB1 ASN 21 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 1xiyB1 ASN 21 HD22 0.01 -0.01 -0.16 -0.04 7.74 7.53 1xiyB1 ILE 22 H -0.01 0.60 -0.04 -0.55 8.25 8.25 1xiyB1 ILE 22 HA -0.01 0.12 0.69 -0.75 4.18 4.24 1xiyB1 ILE 22 HB -0.01 -0.17 0.11 -0.04 1.89 1.78 1xiyB1 ILE 22 HG12 -0.01 0.07 -0.08 -0.04 1.49 1.43 1xiyB1 ILE 22 HG13 -0.01 0.03 -0.20 -0.04 1.21 0.98 1xiyB1 ILE 22 HG23 -0.01 0.03 -0.13 -0.04 0.93 0.78 1xiyB1 ILE 22 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.74 1xiyB1 SER 23 H -0.00 0.18 0.14 -0.55 8.46 8.23 1xiyB1 SER 23 HA 0.01 0.05 0.32 -0.75 4.49 4.11 1xiyB1 SER 23 HB2 0.00 0.10 0.11 -0.04 3.95 4.12 1xiyB1 SER 23 HB3 0.00 -0.03 0.13 -0.04 3.93 3.99 1xiyB1 ASP 24 H 0.02 0.20 0.09 -0.55 8.40 8.16 1xiyB1 ASP 24 HA 0.01 0.11 0.78 -0.75 4.63 4.77 1xiyB1 ASP 24 HB2 0.04 0.09 0.07 -0.04 2.71 2.86 1xiyB1 ASP 24 HB3 0.04 0.02 0.23 -0.04 2.70 2.96 1xiyB1 THR 25 H 0.01 0.29 -0.20 -0.55 8.28 7.83 1xiyB1 THR 25 HA 0.01 0.24 0.91 -0.75 4.39 4.80 1xiyB1 THR 25 HB 0.01 0.03 0.17 -0.04 4.32 4.49 1xiyB1 THR 25 HG23 0.01 -0.01 -0.19 -0.04 1.22 1.00 1xiyB1 ASP 26 H 0.00 0.07 0.02 -0.55 8.40 7.94 1xiyB1 ASP 26 HA 0.00 0.31 0.97 -0.75 4.63 5.16 1xiyB1 ASP 26 HB2 -0.00 0.05 0.17 -0.04 2.71 2.88 1xiyB1 ASP 26 HB3 -0.00 0.05 -0.01 -0.04 2.70 2.70 1xiyB1 GLY 27 H 0.01 0.08 -0.16 -0.55 8.43 7.80 1xiyB1 GLY 27 HA2 0.01 0.03 0.22 -0.51 4.01 3.76 1xiyB1 GLY 27 HA3 0.00 0.11 0.34 -0.51 4.01 3.95 1xiyB1 SER 28 H -0.01 -0.14 -0.49 -0.55 8.46 7.28 1xiyB1 SER 28 HA -0.02 0.11 0.34 -0.75 4.49 4.17 1xiyB1 SER 28 HB2 -0.02 -0.01 0.01 -0.04 3.95 3.90 1xiyB1 SER 28 HB3 -0.02 -0.09 -0.01 -0.04 3.93 3.76 1xiyB1 PRO 29 HA -0.06 0.00 0.42 -0.51 4.44 4.30 1xiyB1 PRO 29 HB2 -0.06 0.03 0.03 -0.04 2.28 2.24 1xiyB1 PRO 29 HB3 -0.05 -0.00 0.12 -0.04 2.02 2.04 1xiyB1 PRO 29 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 1xiyB1 PRO 29 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 1xiyB1 PRO 29 HD2 -0.03 0.07 0.17 -0.04 3.68 3.84 1xiyB1 PRO 29 HD3 -0.02 0.14 0.22 -0.04 3.65 3.95 1xiyB1 ASN 30 H -0.17 0.06 0.16 -0.55 8.53 8.03 1xiyB1 ASN 30 HA -0.31 0.05 0.38 -0.75 4.76 4.12 1xiyB1 ASN 30 HB2 -0.74 -0.01 0.11 -0.04 2.88 2.20 1xiyB1 ASN 30 HB3 -2.16 -0.07 -0.00 -0.04 2.79 0.51 1xiyB1 ASN 30 HD21 0.13 0.04 0.03 -0.04 7.03 7.19 1xiyB1 ASN 30 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.71 1xiyB1 ASP 31 H -0.27 0.08 0.10 -0.55 8.40 7.76 1xiyB1 ASP 31 HA -0.13 0.28 0.90 -0.75 4.63 4.92 1xiyB1 ASP 31 HB2 -0.08 0.14 0.05 -0.04 2.71 2.79 1xiyB1 ASP 31 HB3 -0.04 -0.25 0.30 -0.04 2.70 2.66 1xiyB1 PHE 32 H -0.15 0.28 -0.08 -0.55 8.34 7.84 1xiyB1 PHE 32 HA -0.06 0.25 1.01 -0.75 4.62 5.06 1xiyB1 PHE 32 HB2 -0.07 0.02 0.07 -0.04 3.15 3.13 1xiyB1 PHE 32 HB3 -0.09 -0.01 0.02 -0.04 3.06 2.95 1xiyB1 PHE 32 HD2 -0.16 0.05 -0.08 -0.04 7.28 7.05 1xiyB1 PHE 32 HE2 -0.45 0.02 -0.05 -0.04 7.38 6.86 1xiyB1 PHE 32 HZ -0.15 0.06 -0.06 -0.04 7.32 7.13 1xiyB1 THR 33 H 0.07 0.51 0.36 -0.55 8.28 8.66 1xiyB1 THR 33 HA 0.05 0.13 0.82 -0.75 4.39 4.63 1xiyB1 THR 33 HB 0.02 0.04 -0.18 -0.04 4.32 4.16 1xiyB1 THR 33 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.06 1xiyB1 SER 34 H 0.02 0.13 0.19 -0.55 8.46 8.25 1xiyB1 SER 34 HA -0.01 0.23 0.84 -0.75 4.49 4.80 1xiyB1 SER 34 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 1xiyB1 SER 34 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 1xiyB1 ILE 35 H 0.00 0.47 0.38 -0.55 8.25 8.55 1xiyB1 ILE 35 HA 0.02 0.08 0.54 -0.75 4.18 4.06 1xiyB1 ILE 35 HB -0.01 0.14 -0.28 -0.04 1.89 1.70 1xiyB1 ILE 35 HG12 0.04 0.14 -0.12 -0.04 1.49 1.50 1xiyB1 ILE 35 HG13 0.02 -0.03 0.07 -0.04 1.21 1.23 1xiyB1 ILE 35 HG23 -0.03 -0.00 -0.23 -0.04 0.93 0.63 1xiyB1 ILE 35 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.68 1xiyB1 ASP 36 H 0.04 0.17 0.12 -0.55 8.40 8.19 1xiyB1 ASP 36 HA 0.05 0.18 0.44 -0.75 4.63 4.55 1xiyB1 ASP 36 HB2 0.07 -0.03 0.10 -0.04 2.71 2.81 1xiyB1 ASP 36 HB3 0.05 -0.03 -0.01 -0.04 2.70 2.67 1xiyB1 THR 37 H 0.09 0.50 0.32 -0.55 8.28 8.64 1xiyB1 THR 37 HA 0.27 0.07 0.35 -0.75 4.39 4.33 1xiyB1 THR 37 HB 0.19 0.06 -0.00 -0.04 4.32 4.54 1xiyB1 THR 37 HG23 0.20 0.05 -0.02 -0.04 1.22 1.41 1xiyB1 HIS 38 H 0.15 0.04 -0.21 -0.55 8.41 7.85 1xiyB1 HIS 38 HA 0.14 0.14 0.35 -0.75 4.63 4.51 1xiyB1 HIS 38 HB2 0.07 -0.09 0.01 -0.04 3.26 3.21 1xiyB1 HIS 38 HB3 0.07 0.07 -0.07 -0.04 3.20 3.22 1xiyB1 HIS 38 HD2 0.05 -0.04 -0.25 -0.04 6.97 6.69 1xiyB1 HIS 38 HE1 0.02 0.01 -0.04 -0.04 7.75 7.68 1xiyB1 GLU 39 H 0.17 0.12 -0.41 -0.55 8.60 7.94 1xiyB1 GLU 39 HA 0.11 0.14 0.52 -0.75 4.29 4.30 1xiyB1 GLU 39 HB2 0.08 -0.05 0.04 -0.04 2.09 2.11 1xiyB1 GLU 39 HB3 0.08 0.03 0.09 -0.04 1.99 2.15 1xiyB1 GLU 39 HG2 0.04 0.07 -0.26 -0.04 2.34 2.15 1xiyB1 GLU 39 HG3 0.05 0.03 0.01 -0.04 2.34 2.39 1xiyB1 LEU 40 H 0.16 0.31 -0.14 -0.55 8.37 8.15 1xiyB1 LEU 40 HA 0.01 0.08 0.34 -0.75 4.35 4.03 1xiyB1 LEU 40 HB2 0.01 -0.05 -0.07 -0.04 1.64 1.49 1xiyB1 LEU 40 HB3 0.20 0.02 0.06 -0.04 1.64 1.87 1xiyB1 LEU 40 HG -0.49 0.04 -0.30 -0.04 1.64 0.85 1xiyB1 LEU 40 HD13 -0.29 0.01 -0.06 -0.04 0.93 0.54 1xiyB1 LEU 40 HD23 -0.23 -0.03 -0.17 -0.04 0.89 0.42 1xiyB1 PHE 41 H 0.47 0.51 -0.20 -0.55 8.34 8.57 1xiyB1 PHE 41 HA 0.14 0.17 0.57 -0.75 4.62 4.75 1xiyB1 PHE 41 HB2 0.13 0.07 -0.03 -0.04 3.15 3.29 1xiyB1 PHE 41 HB3 0.10 -0.13 0.02 -0.04 3.06 3.00 1xiyB1 PHE 41 HD2 0.11 0.17 -0.01 -0.04 7.28 7.51 1xiyB1 PHE 41 HE2 0.02 -0.05 -0.13 -0.04 7.38 7.18 1xiyB1 PHE 41 HZ -0.04 -0.04 -0.16 -0.04 7.32 7.04 1xiyB1 ASN 42 H 0.16 0.15 -0.69 -0.55 8.53 7.60 1xiyB1 ASN 42 HA 0.08 -0.10 0.35 -0.75 4.76 4.33 1xiyB1 ASN 42 HB2 0.09 0.26 0.24 -0.04 2.88 3.43 1xiyB1 ASN 42 HB3 0.07 0.11 0.08 -0.04 2.79 3.00 1xiyB1 ASN 42 HD21 0.03 -0.04 -0.08 -0.04 7.03 6.90 1xiyB1 ASN 42 HD22 0.04 0.03 -0.11 -0.04 7.74 7.66 1xiyB1 ASN 43 H 0.04 0.06 0.20 -0.55 8.53 8.28 1xiyB1 ASN 43 HA 0.02 -0.02 0.38 -0.75 4.76 4.38 1xiyB1 ASN 43 HB2 0.02 0.14 -0.27 -0.04 2.88 2.73 1xiyB1 ASN 43 HB3 0.01 0.01 0.24 -0.04 2.79 3.01 1xiyB1 ASN 43 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 1xiyB1 ASN 43 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1xiyB1 LYS 44 H 0.06 0.25 -0.16 -0.55 8.42 8.02 1xiyB1 LYS 44 HA -0.00 0.23 0.98 -0.75 4.32 4.77 1xiyB1 LYS 44 HB2 0.01 -0.00 -0.15 -0.04 1.87 1.69 1xiyB1 LYS 44 HB3 -0.03 -0.08 -0.02 -0.04 1.79 1.62 1xiyB1 LYS 44 HG2 0.01 0.04 -0.15 -0.04 1.46 1.32 1xiyB1 LYS 44 HG3 0.03 0.33 -0.43 -0.04 1.46 1.34 1xiyB1 LYS 44 HD2 0.02 0.09 -0.10 -0.04 1.69 1.66 1xiyB1 LYS 44 HD3 -0.00 -0.07 -0.10 -0.04 1.68 1.47 1xiyB1 LYS 44 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 1xiyB1 LYS 44 HE3 0.03 0.06 -0.07 -0.04 2.99 2.97 1xiyB1 LYS 45 H -0.04 0.22 0.21 -0.55 8.42 8.27 1xiyB1 LYS 45 HA -0.03 0.17 0.97 -0.75 4.32 4.68 1xiyB1 LYS 45 HB2 -0.14 0.02 0.10 -0.04 1.87 1.81 1xiyB1 LYS 45 HB3 -0.18 -0.00 0.36 -0.04 1.79 1.93 1xiyB1 LYS 45 HG2 -0.79 -0.06 -0.19 -0.04 1.46 0.38 1xiyB1 LYS 45 HG3 -0.29 -0.04 -0.05 -0.04 1.46 1.04 1xiyB1 LYS 45 HD2 -0.31 -0.02 -0.03 -0.04 1.69 1.29 1xiyB1 LYS 45 HD3 -0.60 0.18 -0.28 -0.04 1.68 0.94 1xiyB1 LYS 45 HE2 -1.88 -0.08 -0.11 -0.04 2.99 0.89 1xiyB1 LYS 45 HE3 -0.43 -0.09 -0.07 -0.04 2.99 2.36 1xiyB1 ILE 46 H 0.11 0.92 0.35 -0.55 8.25 9.08 1xiyB1 ILE 46 HA 0.03 0.27 1.17 -0.75 4.18 4.89 1xiyB1 ILE 46 HB 0.20 -0.00 0.05 -0.04 1.89 2.10 1xiyB1 ILE 46 HG12 -0.10 -0.03 -0.38 -0.04 1.49 0.94 1xiyB1 ILE 46 HG13 -0.53 -0.00 -0.17 -0.04 1.21 0.47 1xiyB1 ILE 46 HG23 -0.29 -0.03 -0.37 -0.04 0.93 0.20 1xiyB1 ILE 46 HD13 -0.62 0.02 -0.19 -0.04 0.88 0.06 1xiyB1 LEU 47 H -0.05 0.55 0.38 -0.55 8.37 8.70 1xiyB1 LEU 47 HA 0.09 0.21 0.91 -0.75 4.35 4.80 1xiyB1 LEU 47 HB2 -0.86 0.03 0.07 -0.04 1.64 0.84 1xiyB1 LEU 47 HB3 -0.45 -0.07 0.28 -0.04 1.64 1.35 1xiyB1 LEU 47 HG -0.41 -0.01 -0.23 -0.04 1.64 0.95 1xiyB1 LEU 47 HD13 -0.22 0.03 -0.09 -0.04 0.93 0.61 1xiyB1 LEU 47 HD23 -1.16 -0.01 -0.07 -0.04 0.89 -0.39 1xiyB1 LEU 48 H 0.12 0.84 0.33 -0.55 8.37 9.12 1xiyB1 LEU 48 HA 0.07 0.21 0.95 -0.75 4.35 4.83 1xiyB1 LEU 48 HB2 0.35 -0.02 -0.07 -0.04 1.64 1.86 1xiyB1 LEU 48 HB3 0.27 -0.02 0.10 -0.04 1.64 1.95 1xiyB1 LEU 48 HG 0.11 0.00 -0.35 -0.04 1.64 1.36 1xiyB1 LEU 48 HD13 0.25 0.03 -0.15 -0.04 0.93 1.02 1xiyB1 LEU 48 HD23 0.24 -0.01 -0.16 -0.04 0.89 0.92 1xiyB1 ILE 49 H -0.04 0.77 0.44 -0.55 8.25 8.87 1xiyB1 ILE 49 HA -0.21 0.26 1.14 -0.75 4.18 4.61 1xiyB1 ILE 49 HB -0.12 -0.07 0.19 -0.04 1.89 1.85 1xiyB1 ILE 49 HG12 -0.62 0.05 -0.13 -0.04 1.49 0.74 1xiyB1 ILE 49 HG13 -0.33 0.04 -0.24 -0.04 1.21 0.64 1xiyB1 ILE 49 HG23 -0.18 -0.01 -0.19 -0.04 0.93 0.51 1xiyB1 ILE 49 HD13 -0.52 -0.02 -0.13 -0.04 0.88 0.18 1xiyB1 SER 50 H -0.53 0.84 0.40 -0.55 8.46 8.63 1xiyB1 SER 50 HA -0.22 0.30 1.02 -0.75 4.49 4.84 1xiyB1 SER 50 HB2 -0.81 -0.09 -0.04 -0.04 3.95 2.98 1xiyB1 SER 50 HB3 -1.98 -0.00 0.16 -0.04 3.93 2.07 1xiyB1 LEU 51 H -0.08 0.38 0.28 -0.55 8.37 8.40 1xiyB1 LEU 51 HA -0.14 0.17 0.70 -0.75 4.35 4.33 1xiyB1 LEU 51 HB2 -0.07 -0.02 0.00 -0.04 1.64 1.51 1xiyB1 LEU 51 HB3 -0.09 0.06 -0.14 -0.04 1.64 1.43 1xiyB1 LEU 51 HG 0.03 0.05 -0.16 -0.04 1.64 1.53 1xiyB1 LEU 51 HD13 0.03 -0.00 -0.27 -0.04 0.93 0.64 1xiyB1 LEU 51 HD23 0.18 0.00 -0.18 -0.04 0.89 0.85 1xiyB1 PRO 52 HA -0.02 0.15 0.45 -0.51 4.44 4.51 1xiyB1 PRO 52 HB2 -0.11 -0.01 0.05 -0.04 2.28 2.16 1xiyB1 PRO 52 HB3 -0.05 0.03 0.05 -0.04 2.02 2.01 1xiyB1 PRO 52 HG2 -0.14 0.01 0.07 -0.04 2.03 1.92 1xiyB1 PRO 52 HG3 -0.10 0.14 0.09 -0.04 2.03 2.11 1xiyB1 PRO 52 HD2 -0.13 0.05 0.16 -0.04 3.68 3.72 1xiyB1 PRO 52 HD3 -0.16 0.12 0.16 -0.04 3.65 3.73 1xiyB1 GLY 53 H -0.16 0.13 -0.19 -0.55 8.43 7.67 1xiyB1 GLY 53 HA2 -0.18 -0.09 0.35 -0.51 4.01 3.58 1xiyB1 GLY 53 HA3 -0.17 0.18 0.45 -0.51 4.01 3.96 1xiyB1 ALA 54 H -0.41 0.03 0.10 -0.55 8.40 7.57 1xiyB1 ALA 54 HA -2.85 0.07 0.43 -0.75 4.34 1.24 1xiyB1 ALA 54 HB3 -0.67 -0.00 0.01 -0.04 1.41 0.71 1xiyB1 PHE 55 H -2.82 0.13 0.15 -0.55 8.34 5.25 1xiyB1 PHE 55 HA -0.12 0.06 0.31 -0.75 4.62 4.11 1xiyB1 PHE 55 HB2 -0.28 0.17 -0.16 -0.04 3.15 2.84 1xiyB1 PHE 55 HB3 -0.12 0.01 0.14 -0.04 3.06 3.06 1xiyB1 PHE 55 HD2 -0.08 0.01 -0.12 -0.04 7.28 7.04 1xiyB1 PHE 55 HE2 0.11 0.03 -0.02 -0.04 7.38 7.45 1xiyB1 PHE 55 HZ 0.15 0.03 -0.25 -0.04 7.32 7.21 1xiyB1 THR 56 H -0.32 0.20 -0.45 -0.55 8.28 7.16 1xiyB1 THR 56 HA -0.06 0.15 0.63 -0.75 4.39 4.35 1xiyB1 THR 56 HB -0.12 -0.05 0.01 -0.04 4.32 4.12 1xiyB1 THR 56 HG23 -0.15 0.03 -0.17 -0.04 1.22 0.89 1xiyB1 PRO 57 HA 0.02 0.09 0.34 -0.51 4.44 4.37 1xiyB1 PRO 57 HB2 -0.05 -0.15 0.17 -0.04 2.28 2.21 1xiyB1 PRO 57 HB3 -0.01 0.05 0.06 -0.04 2.02 2.07 1xiyB1 PRO 57 HG2 -0.04 0.04 0.09 -0.04 2.03 2.08 1xiyB1 PRO 57 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1xiyB1 PRO 57 HD2 -0.08 0.08 0.17 -0.04 3.68 3.81 1xiyB1 PRO 57 HD3 -0.03 0.23 0.26 -0.04 3.65 4.07 1xiyB1 THR 58 H -0.06 0.14 -0.03 -0.55 8.28 7.78 1xiyB1 THR 58 HA -0.05 0.05 0.22 -0.75 4.39 3.86 1xiyB1 THR 58 HB -0.13 0.05 0.07 -0.04 4.32 4.27 1xiyB1 THR 58 HG23 -0.22 -0.00 0.07 -0.04 1.22 1.03 1xiyB1 SER 60 HA 0.20 -0.15 0.31 -0.75 4.49 4.09 1xiyB1 SER 60 HB2 0.17 0.08 -0.09 -0.04 3.95 4.07 1xiyB1 SER 60 HB3 0.28 -0.02 -0.02 -0.04 3.93 4.12 1xiyB1 THR 61 H 0.03 0.62 -0.47 -0.55 8.28 7.90 1xiyB1 THR 61 HA -0.02 0.21 0.93 -0.75 4.39 4.76 1xiyB1 THR 61 HB 0.00 -0.05 0.04 -0.04 4.32 4.28 1xiyB1 THR 61 HG23 0.03 0.02 -0.10 -0.04 1.22 1.12 1xiyB1 LYS 62 H -0.03 0.37 0.17 -0.55 8.42 8.37 1xiyB1 LYS 62 HA 0.02 0.25 1.15 -0.75 4.32 4.99 1xiyB1 LYS 62 HB2 -0.07 0.14 0.23 -0.04 1.87 2.13 1xiyB1 LYS 62 HB3 0.18 -0.07 0.02 -0.04 1.79 1.89 1xiyB1 LYS 62 HG2 0.05 0.05 -0.06 -0.04 1.46 1.46 1xiyB1 LYS 62 HG3 0.02 -0.04 -0.29 -0.04 1.46 1.11 1xiyB1 LYS 62 HD2 0.07 -0.04 0.02 -0.04 1.69 1.69 1xiyB1 LYS 62 HD3 0.17 -0.02 0.01 -0.04 1.68 1.80 1xiyB1 LYS 62 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 1xiyB1 LYS 62 HE3 0.03 0.00 -0.06 -0.04 2.99 2.92 1xiyB1 MET 63 H -0.19 0.50 0.22 -0.55 8.47 8.45 1xiyB1 MET 63 HA 0.12 0.04 0.40 -0.75 4.52 4.32 1xiyB1 MET 63 HB2 -0.59 0.01 0.08 -0.04 2.15 1.61 1xiyB1 MET 63 HB3 -0.12 -0.02 0.04 -0.04 2.03 1.89 1xiyB1 MET 63 HG2 0.04 -0.00 -0.29 -0.04 2.63 2.33 1xiyB1 MET 63 HG3 0.22 -0.00 -0.06 -0.04 2.56 2.68 1xiyB1 MET 63 HE3 0.06 0.01 -0.11 -0.04 2.10 2.03 1xiyB1 ILE 64 H -0.05 0.18 -0.05 -0.55 8.25 7.78 1xiyB1 ILE 64 HA -0.03 0.03 0.36 -0.75 4.18 3.79 1xiyB1 ILE 64 HB -0.40 0.13 0.03 -0.04 1.89 1.61 1xiyB1 ILE 64 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.41 1xiyB1 ILE 64 HG13 -0.42 0.01 -0.07 -0.04 1.21 0.69 1xiyB1 ILE 64 HG23 -0.67 0.00 -0.17 -0.04 0.93 0.05 1xiyB1 ILE 64 HD13 -0.01 -0.00 -0.11 -0.04 0.88 0.72 1xiyB1 PRO 65 HA -0.14 0.06 0.41 -0.51 4.44 4.25 1xiyB1 PRO 65 HB2 -0.06 0.10 -0.14 -0.04 2.28 2.13 1xiyB1 PRO 65 HB3 -0.10 0.05 0.03 -0.04 2.02 1.96 1xiyB1 PRO 65 HG2 -0.10 0.23 -0.11 -0.04 2.03 2.01 1xiyB1 PRO 65 HG3 -0.20 0.05 0.01 -0.04 2.03 1.84 1xiyB1 PRO 65 HD2 -0.07 -0.03 -0.62 -0.04 3.68 2.92 1xiyB1 PRO 65 HD3 -0.20 0.03 -0.07 -0.04 3.65 3.37 1xiyB1 GLY 66 H -0.01 0.41 -0.47 -0.55 8.43 7.81 1xiyB1 GLY 66 HA2 -0.05 0.01 0.41 -0.51 4.01 3.87 1xiyB1 GLY 66 HA3 -0.04 0.09 0.34 -0.51 4.01 3.89 1xiyB1 TYR 67 H 0.13 0.55 -0.04 -0.55 8.29 8.38 1xiyB1 TYR 67 HA 0.04 0.04 0.51 -0.75 4.56 4.40 1xiyB1 TYR 67 HB2 -0.06 0.08 0.09 -0.04 3.06 3.12 1xiyB1 TYR 67 HB3 -0.09 -0.03 -0.05 -0.04 2.98 2.76 1xiyB1 TYR 67 HD2 -0.22 0.11 -0.03 -0.04 7.15 6.97 1xiyB1 TYR 67 HE2 -0.07 0.03 -0.06 -0.04 6.85 6.71 1xiyB1 GLU 68 H 0.03 0.55 -0.24 -0.55 8.60 8.39 1xiyB1 GLU 68 HA 0.09 -0.05 0.49 -0.75 4.29 4.07 1xiyB1 GLU 68 HB2 -0.12 -0.02 0.12 -0.04 2.09 2.02 1xiyB1 GLU 68 HB3 -0.08 0.18 0.20 -0.04 1.99 2.25 1xiyB1 GLU 68 HG2 -0.13 0.12 0.03 -0.04 2.34 2.31 1xiyB1 GLU 68 HG3 -0.06 0.05 -0.15 -0.04 2.34 2.13 1xiyB1 GLU 69 H -0.00 0.54 -0.15 -0.55 8.60 8.44 1xiyB1 GLU 69 HA 0.01 0.04 0.43 -0.75 4.29 4.01 1xiyB1 GLU 69 HB2 -0.03 0.12 0.13 -0.04 2.09 2.28 1xiyB1 GLU 69 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.93 1xiyB1 GLU 69 HG2 -0.03 -0.06 0.06 -0.04 2.34 2.28 1xiyB1 GLU 69 HG3 -0.04 0.39 0.15 -0.04 2.34 2.80 1xiyB1 GLU 70 H 0.08 0.29 -0.44 -0.55 8.60 7.98 1xiyB1 GLU 70 HA 0.08 0.13 0.77 -0.75 4.29 4.52 1xiyB1 GLU 70 HB2 0.13 0.09 0.08 -0.04 2.09 2.35 1xiyB1 GLU 70 HB3 0.08 -0.09 0.14 -0.04 1.99 2.09 1xiyB1 GLU 70 HG2 -0.07 0.09 -0.05 -0.04 2.34 2.27 1xiyB1 GLU 70 HG3 -0.16 -0.07 -0.02 -0.04 2.34 2.05 1xiyB1 TYR 71 H 0.25 0.43 -0.48 -0.55 8.29 7.94 1xiyB1 TYR 71 HA 0.20 0.05 0.36 -0.75 4.56 4.41 1xiyB1 TYR 71 HB2 0.05 0.13 0.23 -0.04 3.06 3.43 1xiyB1 TYR 71 HB3 0.06 -0.03 0.13 -0.04 2.98 3.10 1xiyB1 TYR 71 HD2 0.04 -0.01 -0.12 -0.04 7.15 7.02 1xiyB1 TYR 71 HE2 0.03 0.00 -0.07 -0.04 6.85 6.77 1xiyB1 ASP 72 H 0.25 0.22 -0.14 -0.55 8.40 8.18 1xiyB1 ASP 72 HA 0.12 0.02 0.38 -0.75 4.63 4.40 1xiyB1 ASP 72 HB2 0.11 0.05 0.02 -0.04 2.71 2.84 1xiyB1 ASP 72 HB3 0.08 0.01 0.03 -0.04 2.70 2.77 1xiyB1 TYR 73 H 0.17 0.23 -0.39 -0.55 8.29 7.75 1xiyB1 TYR 73 HA -0.10 0.01 0.36 -0.75 4.56 4.07 1xiyB1 TYR 73 HB2 -0.15 -0.05 0.09 -0.04 3.06 2.91 1xiyB1 TYR 73 HB3 -0.27 0.30 0.14 -0.04 2.98 3.11 1xiyB1 TYR 73 HD2 -1.14 -0.00 -0.09 -0.04 7.15 5.88 1xiyB1 TYR 73 HE2 -0.41 0.00 -0.09 -0.04 6.85 6.32 1xiyB1 PHE 74 H 0.16 0.39 -0.21 -0.55 8.34 8.13 1xiyB1 PHE 74 HA -0.21 0.11 0.51 -0.75 4.62 4.28 1xiyB1 PHE 74 HB2 -0.33 0.08 0.08 -0.04 3.15 2.95 1xiyB1 PHE 74 HB3 -0.70 -0.03 -0.07 -0.04 3.06 2.22 1xiyB1 PHE 74 HD2 -0.36 0.13 -0.05 -0.04 7.28 6.96 1xiyB1 PHE 74 HE2 0.02 -0.02 -0.11 -0.04 7.38 7.24 1xiyB1 PHE 74 HZ 0.05 -0.03 -0.07 -0.04 7.32 7.23 1xiyB1 ILE 75 H -0.08 0.44 0.03 -0.55 8.25 8.09 1xiyB1 ILE 75 HA 0.06 0.24 0.39 -0.75 4.18 4.12 1xiyB1 ILE 75 HB -0.06 -0.12 0.08 -0.04 1.89 1.74 1xiyB1 ILE 75 HG12 -0.76 0.04 -0.04 -0.04 1.49 0.69 1xiyB1 ILE 75 HG13 -0.62 -0.02 -0.11 -0.04 1.21 0.42 1xiyB1 ILE 75 HG23 0.05 0.05 -0.14 -0.04 0.93 0.85 1xiyB1 ILE 75 HD13 -0.12 -0.02 -0.51 -0.04 0.88 0.18 1xiyB1 LYS 76 H -0.00 0.38 0.06 -0.55 8.42 8.30 1xiyB1 LYS 76 HA 0.00 0.13 0.59 -0.75 4.32 4.28 1xiyB1 LYS 76 HB2 0.01 0.09 0.11 -0.04 1.87 2.04 1xiyB1 LYS 76 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1xiyB1 LYS 76 HG2 0.04 0.03 -0.01 -0.04 1.46 1.48 1xiyB1 LYS 76 HG3 0.06 -0.07 0.09 -0.04 1.46 1.49 1xiyB1 LYS 76 HD2 0.05 -0.05 0.01 -0.04 1.69 1.66 1xiyB1 LYS 76 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 1xiyB1 LYS 76 HE2 0.06 0.03 -0.00 -0.04 2.99 3.03 1xiyB1 LYS 76 HE3 0.09 -0.03 0.01 -0.04 2.99 3.02 1xiyB1 GLU 77 H -0.11 0.32 -0.05 -0.55 8.60 8.21 1xiyB1 GLU 77 HA -0.08 0.12 0.69 -0.75 4.29 4.27 1xiyB1 GLU 77 HB2 -0.41 0.34 0.20 -0.04 2.09 2.18 1xiyB1 GLU 77 HB3 -0.19 -0.05 0.11 -0.04 1.99 1.83 1xiyB1 GLU 77 HG2 -0.04 -0.01 -0.04 -0.04 2.34 2.21 1xiyB1 GLU 77 HG3 -0.05 -0.04 -0.04 -0.04 2.34 2.17 1xiyB1 ASN 78 H -0.09 0.22 -0.29 -0.55 8.53 7.82 1xiyB1 ASN 78 HA -0.07 0.21 0.96 -0.75 4.76 5.10 1xiyB1 ASN 78 HB2 -0.01 -0.00 0.15 -0.04 2.88 2.97 1xiyB1 ASN 78 HB3 0.21 -0.07 0.18 -0.04 2.79 3.07 1xiyB1 ASN 78 HD21 -0.82 -0.06 -0.15 -0.04 7.03 5.96 1xiyB1 ASN 78 HD22 -1.31 0.17 -0.17 -0.04 7.74 6.39 1xiyB1 ASN 79 H -0.01 0.18 -0.24 -0.55 8.53 7.92 1xiyB1 ASN 79 HA -0.01 0.13 0.33 -0.75 4.76 4.46 1xiyB1 ASN 79 HB2 -0.11 0.13 -0.07 -0.04 2.88 2.80 1xiyB1 ASN 79 HB3 -0.07 -0.08 0.17 -0.04 2.79 2.78 1xiyB1 ASN 79 HD21 -0.04 -0.02 -0.10 -0.04 7.03 6.83 1xiyB1 ASN 79 HD22 -0.06 0.03 -0.18 -0.04 7.74 7.49 1xiyB1 PHE 80 H 0.26 0.46 -0.21 -0.55 8.34 8.29 1xiyB1 PHE 80 HA -0.01 0.05 0.59 -0.75 4.62 4.49 1xiyB1 PHE 80 HB2 -0.00 -0.06 -0.51 -0.04 3.15 2.54 1xiyB1 PHE 80 HB3 -0.07 -0.07 -0.10 -0.04 3.06 2.77 1xiyB1 PHE 80 HD2 0.02 0.08 -0.19 -0.04 7.28 7.15 1xiyB1 PHE 80 HE2 0.13 0.01 -0.17 -0.04 7.38 7.31 1xiyB1 PHE 80 HZ 0.22 -0.03 -0.09 -0.04 7.32 7.38 1xiyB1 ASP 81 H 0.04 0.64 0.44 -0.55 8.40 8.96 1xiyB1 ASP 81 HA 0.01 0.16 0.70 -0.75 4.63 4.75 1xiyB1 ASP 81 HB2 -0.04 -0.02 0.15 -0.04 2.71 2.76 1xiyB1 ASP 81 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 1xiyB1 ASP 82 H -0.01 0.30 0.21 -0.55 8.40 8.35 1xiyB1 ASP 82 HA -0.04 0.10 0.37 -0.75 4.63 4.30 1xiyB1 ASP 82 HB2 -0.04 0.12 -0.53 -0.04 2.71 2.22 1xiyB1 ASP 82 HB3 -0.40 -0.09 -0.19 -0.04 2.70 1.98 1xiyB1 ILE 83 H 0.10 0.28 0.16 -0.55 8.25 8.24 1xiyB1 ILE 83 HA -0.20 0.21 1.08 -0.75 4.18 4.52 1xiyB1 ILE 83 HB 0.14 -0.07 0.13 -0.04 1.89 2.06 1xiyB1 ILE 83 HG12 -0.46 0.04 -0.02 -0.04 1.49 1.01 1xiyB1 ILE 83 HG13 -0.39 -0.06 -0.23 -0.04 1.21 0.49 1xiyB1 ILE 83 HG23 -0.13 0.01 -0.13 -0.04 0.93 0.64 1xiyB1 ILE 83 HD13 -0.20 -0.01 -0.04 -0.04 0.88 0.59 1xiyB1 TYR 84 H -0.05 0.53 0.25 -0.55 8.29 8.47 1xiyB1 TYR 84 HA -0.03 0.24 1.08 -0.75 4.56 5.08 1xiyB1 TYR 84 HB2 -0.05 -0.05 -0.02 -0.04 3.06 2.89 1xiyB1 TYR 84 HB3 -0.10 -0.01 -0.16 -0.04 2.98 2.66 1xiyB1 TYR 84 HD2 -0.39 0.03 -0.25 -0.04 7.15 6.51 1xiyB1 TYR 84 HE2 -0.46 0.08 -0.19 -0.04 6.85 6.24 1xiyB1 CYS 85 H 0.10 0.75 0.37 -0.55 8.50 9.18 1xiyB1 CYS 85 HA 0.04 0.25 1.04 -0.75 4.58 5.15 1xiyB1 CYS 85 HB2 0.21 -0.01 -0.01 -0.04 2.97 3.11 1xiyB1 CYS 85 HB3 0.29 -0.00 0.14 -0.04 2.97 3.35 1xiyB1 ILE 86 H -0.01 0.85 0.39 -0.55 8.25 8.92 1xiyB1 ILE 86 HA -0.01 0.28 1.15 -0.75 4.18 4.85 1xiyB1 ILE 86 HB -0.05 -0.02 -0.15 -0.04 1.89 1.63 1xiyB1 ILE 86 HG12 0.00 -0.03 -0.14 -0.04 1.49 1.28 1xiyB1 ILE 86 HG13 -0.05 0.11 0.03 -0.04 1.21 1.26 1xiyB1 ILE 86 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.75 1xiyB1 ILE 86 HD13 -0.29 -0.03 -0.14 -0.04 0.88 0.38 1xiyB1 THR 87 H 0.00 0.44 0.41 -0.55 8.28 8.58 1xiyB1 THR 87 HA 0.01 0.26 0.72 -0.75 4.39 4.63 1xiyB1 THR 87 HB -0.04 0.14 0.13 -0.04 4.32 4.51 1xiyB1 THR 87 HG23 0.06 0.02 -0.30 -0.04 1.22 0.96 1xiyB1 ASN 88 H 0.01 0.32 0.16 -0.55 8.53 8.47 1xiyB1 ASN 88 HA 0.02 0.15 0.82 -0.75 4.76 5.00 1xiyB1 ASN 88 HB2 0.04 0.03 0.18 -0.04 2.88 3.08 1xiyB1 ASN 88 HB3 0.06 -0.11 0.08 -0.04 2.79 2.78 1xiyB1 ASN 88 HD21 0.04 0.57 0.20 -0.04 7.03 7.81 1xiyB1 ASN 88 HD22 0.05 -0.14 -0.02 -0.04 7.74 7.59 1xiyB1 ASN 89 H -0.02 -0.03 -0.36 -0.55 8.53 7.57 1xiyB1 ASN 89 HA -0.01 0.17 0.56 -0.75 4.76 4.72 1xiyB1 ASN 89 HB2 -0.04 -0.03 -0.03 -0.04 2.88 2.74 1xiyB1 ASN 89 HB3 -0.02 -0.03 0.07 -0.04 2.79 2.77 1xiyB1 ASN 89 HD21 -0.09 0.13 0.06 -0.04 7.03 7.09 1xiyB1 ASN 89 HD22 -0.03 0.00 0.07 -0.04 7.74 7.74 1xiyB1 ASP 90 H 0.01 0.13 0.17 -0.55 8.40 8.16 1xiyB1 ASP 90 HA -0.02 0.11 0.54 -0.75 4.63 4.51 1xiyB1 ASP 90 HB2 0.09 -0.05 0.16 -0.04 2.71 2.86 1xiyB1 ASP 90 HB3 0.05 0.18 0.15 -0.04 2.70 3.03 1xiyB1 ILE 91 H -0.16 0.19 0.15 -0.55 8.25 7.88 1xiyB1 ILE 91 HA -0.23 0.11 0.30 -0.75 4.18 3.61 1xiyB1 ILE 91 HB -0.40 0.02 0.07 -0.04 1.89 1.54 1xiyB1 ILE 91 HG12 -1.15 0.05 -0.16 -0.04 1.49 0.20 1xiyB1 ILE 91 HG13 -0.58 -0.03 -0.03 -0.04 1.21 0.52 1xiyB1 ILE 91 HG23 -1.16 0.02 -0.07 -0.04 0.93 -0.32 1xiyB1 ILE 91 HD13 -0.09 0.02 -0.15 -0.04 0.88 0.61 1xiyB1 TYR 92 H -0.02 0.09 -0.17 -0.55 8.29 7.65 1xiyB1 TYR 92 HA 0.00 0.13 0.42 -0.75 4.56 4.35 1xiyB1 TYR 92 HB2 0.01 -0.03 0.04 -0.04 3.06 3.05 1xiyB1 TYR 92 HB3 0.05 0.10 -0.00 -0.04 2.98 3.09 1xiyB1 TYR 92 HD2 0.09 -0.02 0.03 -0.04 7.15 7.21 1xiyB1 TYR 92 HE2 0.14 0.03 0.01 -0.04 6.85 6.99 1xiyB1 VAL 93 H 0.10 0.07 -0.23 -0.55 8.24 7.63 1xiyB1 VAL 93 HA 0.17 0.13 0.43 -0.75 4.13 4.11 1xiyB1 VAL 93 HB 0.04 0.02 0.10 -0.04 2.12 2.23 1xiyB1 VAL 93 HG13 0.13 0.02 -0.13 -0.04 0.97 0.95 1xiyB1 VAL 93 HG23 0.06 0.01 0.03 -0.04 0.95 1.01 1xiyB1 LEU 94 H -0.07 0.36 -0.22 -0.55 8.37 7.90 1xiyB1 LEU 94 HA 0.08 0.03 0.35 -0.75 4.35 4.05 1xiyB1 LEU 94 HB2 -0.30 0.02 -0.00 -0.04 1.64 1.32 1xiyB1 LEU 94 HB3 -0.49 0.02 -0.11 -0.04 1.64 1.01 1xiyB1 LEU 94 HG -0.05 0.04 -0.16 -0.04 1.64 1.42 1xiyB1 LEU 94 HD13 -0.04 -0.02 -0.27 -0.04 0.93 0.55 1xiyB1 LEU 94 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.86 1xiyB1 LYS 95 H -0.32 0.54 -0.18 -0.55 8.42 7.91 1xiyB1 LYS 95 HA -0.77 0.03 0.41 -0.75 4.32 3.23 1xiyB1 LYS 95 HB2 -0.12 -0.03 0.12 -0.04 1.87 1.79 1xiyB1 LYS 95 HB3 -0.01 0.07 0.17 -0.04 1.79 1.98 1xiyB1 LYS 95 HG2 0.09 0.05 -0.21 -0.04 1.46 1.35 1xiyB1 LYS 95 HG3 0.13 -0.01 0.03 -0.04 1.46 1.57 1xiyB1 LYS 95 HD2 0.35 -0.08 -0.00 -0.04 1.69 1.91 1xiyB1 LYS 95 HD3 0.27 -0.01 -0.01 -0.04 1.68 1.89 1xiyB1 LYS 95 HE2 0.14 -0.03 -0.01 -0.04 2.99 3.05 1xiyB1 LYS 95 HE3 0.13 0.05 -0.03 -0.04 2.99 3.10 1xiyB1 SER 96 H 0.07 0.49 -0.16 -0.55 8.46 8.31 1xiyB1 SER 96 HA 0.13 0.05 0.42 -0.75 4.49 4.33 1xiyB1 SER 96 HB2 0.28 0.06 0.13 -0.04 3.95 4.38 1xiyB1 SER 96 HB3 0.27 -0.01 0.03 -0.04 3.93 4.18 1xiyB1 TRP 97 H 0.23 0.49 -0.22 -0.55 7.97 7.92 1xiyB1 TRP 97 HA -0.64 0.06 0.48 -0.75 4.62 3.77 1xiyB1 TRP 97 HB2 -0.48 0.04 0.10 -0.04 3.23 2.84 1xiyB1 TRP 97 HB3 -0.15 0.06 0.17 -0.04 3.23 3.28 1xiyB1 TRP 97 HD1 -1.43 0.08 0.09 -0.04 7.22 5.92 1xiyB1 TRP 97 HE1 -0.32 0.18 0.07 -0.04 10.20 10.09 1xiyB1 TRP 97 HE3 0.08 0.01 -0.03 -0.04 7.59 7.61 1xiyB1 TRP 97 HZ2 -0.15 0.27 0.06 -0.04 7.44 7.59 1xiyB1 TRP 97 HZ3 0.11 0.00 -0.13 -0.04 7.13 7.06 1xiyB1 TRP 97 HH2 -0.08 -0.00 -0.11 -0.04 7.19 6.96 1xiyB1 PHE 98 H 0.17 0.66 -0.01 -0.55 8.34 8.60 1xiyB1 PHE 98 HA -0.50 0.00 0.40 -0.75 4.62 3.77 1xiyB1 PHE 98 HB2 -0.24 0.11 0.14 -0.04 3.15 3.11 1xiyB1 PHE 98 HB3 -0.07 0.05 -0.04 -0.04 3.06 2.96 1xiyB1 PHE 98 HD2 -0.14 0.03 -0.08 -0.04 7.28 7.05 1xiyB1 PHE 98 HE2 -0.08 0.03 -0.29 -0.04 7.38 6.99 1xiyB1 PHE 98 HZ -0.04 -0.01 -0.17 -0.04 7.32 7.06 1xiyB1 LYS 99 H 0.06 0.39 -0.35 -0.55 8.42 7.96 1xiyB1 LYS 99 HA 0.02 0.07 0.48 -0.75 4.32 4.14 1xiyB1 LYS 99 HB2 0.07 0.02 0.12 -0.04 1.87 2.04 1xiyB1 LYS 99 HB3 0.08 0.11 0.16 -0.04 1.79 2.09 1xiyB1 LYS 99 HG2 0.04 0.01 -0.13 -0.04 1.46 1.35 1xiyB1 LYS 99 HG3 0.04 -0.01 0.06 -0.04 1.46 1.51 1xiyB1 LYS 99 HD2 0.07 -0.03 0.00 -0.04 1.69 1.69 1xiyB1 LYS 99 HD3 0.07 -0.01 -0.00 -0.04 1.68 1.70 1xiyB1 LYS 99 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1xiyB1 LYS 99 HE3 0.04 0.00 0.00 -0.04 2.99 3.00 1xiyB1 SER 100 H 0.03 0.42 -0.15 -0.55 8.46 8.21 1xiyB1 SER 100 HA 0.04 0.03 0.44 -0.75 4.49 4.24 1xiyB1 SER 100 HB2 0.17 -0.06 0.11 -0.04 3.95 4.14 1xiyB1 SER 100 HB3 0.24 0.03 0.17 -0.04 3.93 4.32 1xiyB1 MET 101 H -0.25 0.27 -0.36 -0.55 8.47 7.59 1xiyB1 MET 101 HA -0.17 0.15 0.72 -0.75 4.52 4.47 1xiyB1 MET 101 HB2 -0.61 -0.04 0.04 -0.04 2.15 1.50 1xiyB1 MET 101 HB3 -0.40 -0.04 0.09 -0.04 2.03 1.65 1xiyB1 MET 101 HG2 -0.30 0.09 0.01 -0.04 2.63 2.39 1xiyB1 MET 101 HG3 -0.67 0.07 -0.02 -0.04 2.56 1.90 1xiyB1 MET 101 HE3 -2.19 -0.02 -0.15 -0.04 2.10 -0.31 1xiyB1 ASP 102 H -0.11 0.30 -0.50 -0.55 8.40 7.54 1xiyB1 ASP 102 HA -0.06 0.06 0.33 -0.75 4.63 4.21 1xiyB1 ASP 102 HB2 -0.06 0.00 -0.21 -0.04 2.71 2.40 1xiyB1 ASP 102 HB3 -0.08 0.07 0.12 -0.04 2.70 2.77 1xiyB1 ILE 103 H -0.20 0.47 -0.06 -0.55 8.25 7.92 1xiyB1 ILE 103 HA -0.20 0.03 0.47 -0.75 4.18 3.73 1xiyB1 ILE 103 HB -0.21 -0.00 0.04 -0.04 1.89 1.67 1xiyB1 ILE 103 HG12 -0.64 0.06 -0.05 -0.04 1.49 0.81 1xiyB1 ILE 103 HG13 -1.41 -0.08 -0.04 -0.04 1.21 -0.37 1xiyB1 ILE 103 HG23 -0.19 -0.01 -0.08 -0.04 0.93 0.60 1xiyB1 ILE 103 HD13 -0.41 0.02 -0.12 -0.04 0.88 0.32 1xiyB1 LYS 104 H -0.11 -0.09 0.24 -0.55 8.42 7.91 1xiyB1 LYS 104 HA -0.03 0.23 0.91 -0.75 4.32 4.68 1xiyB1 LYS 104 HB2 -0.09 -0.04 0.05 -0.04 1.87 1.75 1xiyB1 LYS 104 HB3 -0.06 -0.00 0.06 -0.04 1.79 1.75 1xiyB1 LYS 104 HG2 -0.03 0.02 -0.19 -0.04 1.46 1.21 1xiyB1 LYS 104 HG3 -0.06 0.19 -0.39 -0.04 1.46 1.15 1xiyB1 LYS 104 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 1xiyB1 LYS 104 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1xiyB1 LYS 104 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1xiyB1 LYS 104 HE3 -0.04 0.16 -0.01 -0.04 2.99 3.05 1xiyB1 LYS 105 H -0.16 -0.16 0.20 -0.55 8.42 7.74 1xiyB1 LYS 105 HA -0.30 0.32 1.06 -0.75 4.32 4.65 1xiyB1 LYS 105 HB2 -0.59 -0.06 0.18 -0.04 1.87 1.36 1xiyB1 LYS 105 HB3 -2.06 0.02 0.03 -0.04 1.79 -0.27 1xiyB1 LYS 105 HG2 -0.40 0.10 -0.07 -0.04 1.46 1.04 1xiyB1 LYS 105 HG3 -0.26 -0.09 -0.10 -0.04 1.46 0.96 1xiyB1 LYS 105 HD2 -0.18 0.08 0.08 -0.04 1.69 1.62 1xiyB1 LYS 105 HD3 -0.48 -0.04 0.00 -0.04 1.68 1.12 1xiyB1 LYS 105 HE2 -0.08 0.03 -0.01 -0.04 2.99 2.89 1xiyB1 LYS 105 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.88 1xiyB1 ILE 106 H -0.07 -0.07 0.14 -0.55 8.25 7.70 1xiyB1 ILE 106 HA 0.22 0.14 0.54 -0.75 4.18 4.33 1xiyB1 ILE 106 HB 0.08 -0.08 0.03 -0.04 1.89 1.89 1xiyB1 ILE 106 HG12 0.20 0.05 -0.03 -0.04 1.49 1.67 1xiyB1 ILE 106 HG13 0.10 -0.09 0.06 -0.04 1.21 1.24 1xiyB1 ILE 106 HG23 0.24 0.03 -0.20 -0.04 0.93 0.96 1xiyB1 ILE 106 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 1xiyB1 LYS 107 H 0.21 0.52 0.40 -0.55 8.42 9.00 1xiyB1 LYS 107 HA -0.11 0.16 0.75 -0.75 4.32 4.36 1xiyB1 LYS 107 HB2 0.01 -0.08 0.04 -0.04 1.87 1.80 1xiyB1 LYS 107 HB3 -0.27 -0.07 0.02 -0.04 1.79 1.42 1xiyB1 LYS 107 HG2 0.20 0.04 0.09 -0.04 1.46 1.74 1xiyB1 LYS 107 HG3 0.12 -0.01 0.00 -0.04 1.46 1.53 1xiyB1 LYS 107 HD2 -0.10 -0.09 -0.26 -0.04 1.69 1.19 1xiyB1 LYS 107 HD3 -0.00 0.06 -0.41 -0.04 1.68 1.28 1xiyB1 LYS 107 HE2 0.03 0.04 0.07 -0.04 2.99 3.10 1xiyB1 LYS 107 HE3 -0.01 0.08 0.02 -0.04 2.99 3.03 1xiyB1 TYR 108 H -0.85 0.14 0.16 -0.55 8.29 7.18 1xiyB1 TYR 108 HA -0.28 0.30 1.15 -0.75 4.56 4.98 1xiyB1 TYR 108 HB2 -0.48 -0.04 -0.05 -0.04 3.06 2.46 1xiyB1 TYR 108 HB3 -1.53 0.06 -0.08 -0.04 2.98 1.38 1xiyB1 TYR 108 HD2 -0.72 0.04 -0.14 -0.04 7.15 6.29 1xiyB1 TYR 108 HE2 -0.16 0.03 -0.01 -0.04 6.85 6.66 1xiyB1 ILE 109 H -0.06 0.81 0.40 -0.55 8.25 8.86 1xiyB1 ILE 109 HA -0.16 0.21 1.06 -0.75 4.18 4.53 1xiyB1 ILE 109 HB -0.10 -0.04 0.05 -0.04 1.89 1.75 1xiyB1 ILE 109 HG12 -0.43 0.05 -0.23 -0.04 1.49 0.84 1xiyB1 ILE 109 HG13 -0.29 -0.02 -0.41 -0.04 1.21 0.45 1xiyB1 ILE 109 HG23 -0.12 -0.02 -0.23 -0.04 0.93 0.52 1xiyB1 ILE 109 HD13 -0.34 0.00 -0.22 -0.04 0.88 0.28 1xiyB1 SER 110 H -0.09 0.71 0.32 -0.55 8.46 8.85 1xiyB1 SER 110 HA -0.04 0.25 0.90 -0.75 4.49 4.85 1xiyB1 SER 110 HB2 -0.10 -0.02 -0.10 -0.04 3.95 3.68 1xiyB1 SER 110 HB3 -0.11 -0.02 0.26 -0.04 3.93 4.03 1xiyB1 ASP 111 H -0.00 0.81 0.31 -0.55 8.40 8.97 1xiyB1 ASP 111 HA 0.03 0.07 0.76 -0.75 4.63 4.74 1xiyB1 ASP 111 HB2 0.04 0.08 0.02 -0.04 2.71 2.81 1xiyB1 ASP 111 HB3 0.07 0.19 0.06 -0.04 2.70 2.97 1xiyB1 GLY 112 H -0.00 0.25 -0.66 -0.55 8.43 7.47 1xiyB1 GLY 112 HA2 0.01 0.26 0.06 -0.51 4.01 3.83 1xiyB1 GLY 112 HA3 0.00 -0.03 0.20 -0.51 4.01 3.67 1xiyB1 ASN 113 H 0.03 -0.01 -0.35 -0.55 8.53 7.66 1xiyB1 ASN 113 HA 0.03 0.29 0.84 -0.75 4.76 5.16 1xiyB1 ASN 113 HB2 0.03 -0.09 0.05 -0.04 2.88 2.84 1xiyB1 ASN 113 HB3 0.03 0.07 0.14 -0.04 2.79 2.99 1xiyB1 ASN 113 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 1xiyB1 ASN 113 HD22 0.03 0.01 -0.00 -0.04 7.74 7.73 1xiyB1 SER 114 H 0.05 0.57 -0.14 -0.55 8.46 8.40 1xiyB1 SER 114 HA 0.08 0.03 0.30 -0.75 4.49 4.15 1xiyB1 SER 114 HB2 0.04 0.28 0.06 -0.04 3.95 4.29 1xiyB1 SER 114 HB3 0.06 -0.10 0.12 -0.04 3.93 3.97 1xiyB1 SER 115 H 0.07 0.00 -0.49 -0.55 8.46 7.50 1xiyB1 SER 115 HA 0.04 0.16 0.29 -0.75 4.49 4.23 1xiyB1 SER 115 HB2 0.08 -0.02 0.05 -0.04 3.95 4.02 1xiyB1 SER 115 HB3 0.05 0.03 -0.03 -0.04 3.93 3.94 1xiyB1 PHE 116 H 0.22 0.06 -0.14 -0.55 8.34 7.93 1xiyB1 PHE 116 HA 0.02 0.13 0.33 -0.75 4.62 4.35 1xiyB1 PHE 116 HB2 0.04 -0.00 -0.05 -0.04 3.15 3.10 1xiyB1 PHE 116 HB3 0.06 -0.06 -0.02 -0.04 3.06 3.00 1xiyB1 PHE 116 HD2 0.06 -0.04 -0.27 -0.04 7.28 7.00 1xiyB1 PHE 116 HE2 0.04 0.06 -0.14 -0.04 7.38 7.30 1xiyB1 PHE 116 HZ -0.04 0.04 -0.13 -0.04 7.32 7.16 1xiyB1 THR 117 H 0.26 0.02 -0.28 -0.55 8.28 7.73 1xiyB1 THR 117 HA 0.23 0.12 0.25 -0.75 4.39 4.24 1xiyB1 THR 117 HB 0.14 0.06 -0.05 -0.04 4.32 4.42 1xiyB1 THR 117 HG23 0.18 0.00 -0.37 -0.04 1.22 0.99 1xiyB1 ASP 118 H 0.06 0.58 -0.25 -0.55 8.40 8.24 1xiyB1 ASP 118 HA 0.03 -0.05 0.46 -0.75 4.63 4.31 1xiyB1 ASP 118 HB2 0.04 0.03 0.08 -0.04 2.71 2.82 1xiyB1 ASP 118 HB3 0.01 0.08 0.07 -0.04 2.70 2.82 1xiyB1 SER 119 H -0.07 0.42 -0.20 -0.55 8.46 8.07 1xiyB1 SER 119 HA -0.07 0.07 0.47 -0.75 4.49 4.20 1xiyB1 SER 119 HB2 -0.20 0.05 0.08 -0.04 3.95 3.84 1xiyB1 SER 119 HB3 -0.14 -0.03 0.06 -0.04 3.93 3.78 1xiyB1 MET 120 H -0.16 0.24 -0.52 -0.55 8.47 7.47 1xiyB1 MET 120 HA -0.20 0.14 0.59 -0.75 4.52 4.30 1xiyB1 MET 120 HB2 -0.08 0.02 0.03 -0.04 2.15 2.09 1xiyB1 MET 120 HB3 -0.14 -0.02 0.02 -0.04 2.03 1.85 1xiyB1 MET 120 HG2 -0.90 0.07 -0.07 -0.04 2.63 1.69 1xiyB1 MET 120 HG3 -0.40 -0.10 -0.12 -0.04 2.56 1.89 1xiyB1 MET 120 HE3 -0.10 -0.01 -0.08 -0.04 2.10 1.87 1xiyB1 ASN 121 H -0.06 0.33 -0.57 -0.55 8.53 7.69 1xiyB1 ASN 121 HA -0.03 0.04 0.31 -0.75 4.76 4.33 1xiyB1 ASN 121 HB2 -0.09 0.23 -0.01 -0.04 2.88 2.98 1xiyB1 ASN 121 HB3 -0.07 -0.07 0.20 -0.04 2.79 2.81 1xiyB1 ASN 121 HD21 -0.06 -0.03 -0.08 -0.04 7.03 6.82 1xiyB1 ASN 121 HD22 -0.08 0.05 -0.20 -0.04 7.74 7.47 1xiyB1 MET 122 H 0.03 0.48 -0.10 -0.55 8.47 8.33 1xiyB1 MET 122 HA 0.07 0.23 0.80 -0.75 4.52 4.87 1xiyB1 MET 122 HB2 0.26 0.01 -0.02 -0.04 2.15 2.36 1xiyB1 MET 122 HB3 0.44 -0.15 0.13 -0.04 2.03 2.41 1xiyB1 MET 122 HG2 -0.05 0.30 -0.46 -0.04 2.63 2.38 1xiyB1 MET 122 HG3 -0.03 -0.06 -0.13 -0.04 2.56 2.29 1xiyB1 MET 122 HE3 -0.34 -0.01 -0.10 -0.04 2.10 1.60 1xiyB1 LEU 123 H 0.07 0.12 -0.17 -0.55 8.37 7.85 1xiyB1 LEU 123 HA 0.15 0.19 0.58 -0.75 4.35 4.51 1xiyB1 LEU 123 HB2 0.08 -0.10 -0.23 -0.04 1.64 1.36 1xiyB1 LEU 123 HB3 0.08 0.01 0.03 -0.04 1.64 1.72 1xiyB1 LEU 123 HG 0.09 0.00 -0.28 -0.04 1.64 1.42 1xiyB1 LEU 123 HD13 0.09 0.03 -0.34 -0.04 0.93 0.68 1xiyB1 LEU 123 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 1xiyB1 VAL 124 H 0.18 0.81 0.29 -0.55 8.24 8.98 1xiyB1 VAL 124 HA 0.25 0.16 0.91 -0.75 4.13 4.69 1xiyB1 VAL 124 HB 0.11 0.03 0.05 -0.04 2.12 2.27 1xiyB1 VAL 124 HG13 -0.08 -0.00 -0.32 -0.04 0.97 0.52 1xiyB1 VAL 124 HG23 0.37 0.02 -0.15 -0.04 0.95 1.15 1xiyB1 ASP 125 H 0.69 0.12 0.19 -0.55 8.40 8.85 1xiyB1 ASP 125 HA 0.09 0.12 0.54 -0.75 4.63 4.63 1xiyB1 ASP 125 HB2 -0.10 0.10 0.11 -0.04 2.71 2.78 1xiyB1 ASP 125 HB3 0.08 -0.06 0.18 -0.04 2.70 2.86 1xiyB1 LYS 126 H 0.06 0.58 0.12 -0.55 8.42 8.63 1xiyB1 LYS 126 HA 0.13 0.13 0.79 -0.75 4.32 4.62 1xiyB1 LYS 126 HB2 0.11 0.21 0.02 -0.04 1.87 2.17 1xiyB1 LYS 126 HB3 0.23 -0.03 0.16 -0.04 1.79 2.10 1xiyB1 LYS 126 HG2 0.21 0.02 -0.04 -0.04 1.46 1.61 1xiyB1 LYS 126 HG3 0.16 0.06 -0.32 -0.04 1.46 1.32 1xiyB1 LYS 126 HD2 0.11 0.04 -0.07 -0.04 1.69 1.73 1xiyB1 LYS 126 HD3 0.08 0.04 -0.06 -0.04 1.68 1.71 1xiyB1 LYS 126 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1xiyB1 LYS 126 HE3 0.20 -0.06 -0.01 -0.04 2.99 3.08 1xiyB1 SER 127 H -0.03 0.16 -0.02 -0.55 8.46 8.02 1xiyB1 SER 127 HA -0.16 -0.09 0.55 -0.75 4.49 4.04 1xiyB1 SER 127 HB2 -0.13 0.05 0.07 -0.04 3.95 3.90 1xiyB1 SER 127 HB3 -0.23 0.10 0.07 -0.04 3.93 3.83 1xiyB1 ASN 128 H -0.16 0.08 -0.27 -0.55 8.53 7.64 1xiyB1 ASN 128 HA -0.30 0.11 0.43 -0.75 4.76 4.25 1xiyB1 ASN 128 HB2 -0.36 0.06 0.06 -0.04 2.88 2.60 1xiyB1 ASN 128 HB3 -0.21 -0.02 0.06 -0.04 2.79 2.58 1xiyB1 ASN 128 HD21 -0.51 0.42 -0.18 -0.04 7.03 6.73 1xiyB1 ASN 128 HD22 -0.58 -0.06 -0.13 -0.04 7.74 6.94 1xiyB1 PHE 129 H -0.02 0.22 -0.50 -0.55 8.34 7.49 1xiyB1 PHE 129 HA 0.16 0.21 0.78 -0.75 4.62 5.02 1xiyB1 PHE 129 HB2 0.04 0.03 0.03 -0.04 3.15 3.20 1xiyB1 PHE 129 HB3 0.06 0.01 0.09 -0.04 3.06 3.19 1xiyB1 PHE 129 HD2 0.06 -0.03 -0.00 -0.04 7.28 7.26 1xiyB1 PHE 129 HE2 0.05 0.09 -0.04 -0.04 7.38 7.44 1xiyB1 PHE 129 HZ 0.04 0.29 0.05 -0.04 7.32 7.65 1xiyB1 PHE 130 H -0.24 0.28 -0.36 -0.55 8.34 7.47 1xiyB1 PHE 130 HA 0.04 -0.07 0.38 -0.75 4.62 4.22 1xiyB1 PHE 130 HB2 0.05 0.18 -0.10 -0.04 3.15 3.25 1xiyB1 PHE 130 HB3 0.03 -0.05 0.20 -0.04 3.06 3.19 1xiyB1 PHE 130 HD2 0.03 -0.02 -0.17 -0.04 7.28 7.07 1xiyB1 PHE 130 HE2 -0.00 -0.00 -0.00 -0.04 7.38 7.33 1xiyB1 PHE 130 HZ -0.01 -0.03 0.00 -0.04 7.32 7.24 1xiyB1 MET 131 H 0.06 0.16 -0.03 -0.55 8.47 8.12 1xiyB1 MET 131 HA 0.07 0.19 0.74 -0.75 4.52 4.77 1xiyB1 MET 131 HB2 0.11 0.02 -0.06 -0.04 2.15 2.17 1xiyB1 MET 131 HB3 0.05 0.00 0.00 -0.04 2.03 2.04 1xiyB1 MET 131 HG2 0.05 0.01 -0.09 -0.04 2.63 2.55 1xiyB1 MET 131 HG3 0.15 0.19 -0.51 -0.04 2.56 2.35 1xiyB1 MET 131 HE3 -0.04 -0.01 -0.13 -0.04 2.10 1.87 1xiyB1 GLY 132 H 0.01 -0.08 -0.07 -0.55 8.43 7.73 1xiyB1 GLY 132 HA2 -0.01 -0.04 0.27 -0.51 4.01 3.73 1xiyB1 GLY 132 HA3 0.02 0.14 0.40 -0.51 4.01 4.06 1xiyB1 MET 133 H 0.03 0.11 0.16 -0.55 8.47 8.22 1xiyB1 MET 133 HA 0.07 0.11 0.61 -0.75 4.52 4.56 1xiyB1 MET 133 HB2 0.04 0.01 0.09 -0.04 2.15 2.25 1xiyB1 MET 133 HB3 0.06 0.04 -0.11 -0.04 2.03 1.98 1xiyB1 MET 133 HG2 0.01 -0.08 0.03 -0.04 2.63 2.55 1xiyB1 MET 133 HG3 0.02 0.04 -0.04 -0.04 2.56 2.54 1xiyB1 MET 133 HE3 0.06 0.02 -0.31 -0.04 2.10 1.83 1xiyB1 ARG 134 H 0.11 0.75 0.37 -0.55 8.46 9.14 1xiyB1 ARG 134 HA 0.07 0.11 0.87 -0.75 4.34 4.64 1xiyB1 ARG 134 HB2 0.10 -0.07 -0.02 -0.04 1.90 1.86 1xiyB1 ARG 134 HB3 0.05 0.14 0.19 -0.04 1.80 2.14 1xiyB1 ARG 134 HG2 0.06 -0.01 -0.68 -0.04 1.67 1.00 1xiyB1 ARG 134 HG3 0.04 -0.08 -0.10 -0.04 1.67 1.49 1xiyB1 ARG 134 HD2 0.00 0.24 0.20 -0.04 3.22 3.62 1xiyB1 ARG 134 HD3 0.03 0.07 0.11 -0.04 3.22 3.38 1xiyB1 PRO 135 HA 0.20 0.17 0.53 -0.51 4.44 4.83 1xiyB1 PRO 135 HB2 0.04 0.06 -0.20 -0.04 2.28 2.14 1xiyB1 PRO 135 HB3 0.14 -0.01 -0.01 -0.04 2.02 2.10 1xiyB1 PRO 135 HG2 0.04 -0.09 0.11 -0.04 2.03 2.05 1xiyB1 PRO 135 HG3 0.10 -0.05 -0.01 -0.04 2.03 2.02 1xiyB1 PRO 135 HD2 0.03 0.27 0.26 -0.04 3.68 4.19 1xiyB1 PRO 135 HD3 0.05 0.09 0.28 -0.04 3.65 4.04 1xiyB1 TRP 136 H 0.42 0.50 0.28 -0.55 7.97 8.63 1xiyB1 TRP 136 HA 0.09 0.02 0.51 -0.75 4.62 4.49 1xiyB1 TRP 136 HB2 0.09 0.04 0.08 -0.04 3.23 3.40 1xiyB1 TRP 136 HB3 0.22 -0.03 0.05 -0.04 3.23 3.43 1xiyB1 TRP 136 HD1 0.17 -0.04 -0.15 -0.04 7.22 7.16 1xiyB1 TRP 136 HE1 0.08 0.31 0.02 -0.04 10.20 10.57 1xiyB1 TRP 136 HE3 0.05 0.04 0.04 -0.04 7.59 7.69 1xiyB1 TRP 136 HZ2 0.05 0.15 -0.45 -0.04 7.44 7.16 1xiyB1 TRP 136 HZ3 0.05 0.02 0.06 -0.04 7.13 7.21 1xiyB1 TRP 136 HH2 0.05 0.05 -0.09 -0.04 7.19 7.16 1xiyB1 ARG 137 H -0.98 0.08 0.15 -0.55 8.46 7.16 1xiyB1 ARG 137 HA -0.20 0.30 0.61 -0.75 4.34 4.30 1xiyB1 ARG 137 HB2 -0.33 -0.01 0.18 -0.04 1.90 1.70 1xiyB1 ARG 137 HB3 -0.51 -0.06 0.24 -0.04 1.80 1.43 1xiyB1 ARG 137 HG2 -0.07 -0.01 -0.18 -0.04 1.67 1.37 1xiyB1 ARG 137 HG3 -0.16 0.05 0.11 -0.04 1.67 1.63 1xiyB1 ARG 137 HD2 -0.02 0.00 0.11 -0.04 3.22 3.27 1xiyB1 ARG 137 HD3 -0.06 -0.08 -0.00 -0.04 3.22 3.03 1xiyB1 PHE 138 H -0.26 0.62 0.43 -0.55 8.34 8.58 1xiyB1 PHE 138 HA 0.08 0.13 0.66 -0.75 4.62 4.74 1xiyB1 PHE 138 HB2 0.17 -0.02 -0.13 -0.04 3.15 3.13 1xiyB1 PHE 138 HB3 0.22 0.02 -0.29 -0.04 3.06 2.97 1xiyB1 PHE 138 HD2 0.19 0.04 -0.47 -0.04 7.28 7.00 1xiyB1 PHE 138 HE2 0.18 -0.03 -0.16 -0.04 7.38 7.33 1xiyB1 PHE 138 HZ 0.29 -0.05 -0.15 -0.04 7.32 7.37 1xiyB1 VAL 139 H 0.42 0.54 0.27 -0.55 8.24 8.91 1xiyB1 VAL 139 HA 0.06 0.36 1.10 -0.75 4.13 4.90 1xiyB1 VAL 139 HB 0.07 -0.01 0.14 -0.04 2.12 2.28 1xiyB1 VAL 139 HG13 -0.13 -0.00 -0.17 -0.04 0.97 0.63 1xiyB1 VAL 139 HG23 -0.14 -0.01 -0.10 -0.04 0.95 0.65 1xiyB1 ALA 140 H 0.23 0.65 0.38 -0.55 8.40 9.12 1xiyB1 ALA 140 HA 0.33 0.28 1.07 -0.75 4.34 5.26 1xiyB1 ALA 140 HB3 0.27 -0.01 -0.04 -0.04 1.41 1.58 1xiyB1 ILE 141 H 0.22 0.60 0.36 -0.55 8.25 8.88 1xiyB1 ILE 141 HA 0.33 0.25 0.98 -0.75 4.18 4.99 1xiyB1 ILE 141 HB 0.23 -0.12 0.23 -0.04 1.89 2.18 1xiyB1 ILE 141 HG12 0.54 0.03 -0.07 -0.04 1.49 1.95 1xiyB1 ILE 141 HG13 0.45 -0.04 -0.09 -0.04 1.21 1.49 1xiyB1 ILE 141 HG23 0.22 0.01 -0.11 -0.04 0.93 1.01 1xiyB1 ILE 141 HD13 0.54 0.02 -0.07 -0.04 0.88 1.32 1xiyB1 VAL 142 H 0.22 0.83 0.35 -0.55 8.24 9.09 1xiyB1 VAL 142 HA 0.10 0.28 1.01 -0.75 4.13 4.77 1xiyB1 VAL 142 HB 0.33 -0.04 0.10 -0.04 2.12 2.47 1xiyB1 VAL 142 HG13 0.03 -0.02 -0.35 -0.04 0.97 0.58 1xiyB1 VAL 142 HG23 0.14 0.01 -0.28 -0.04 0.95 0.77 1xiyB1 GLU 143 H 0.06 0.67 0.25 -0.55 8.60 9.03 1xiyB1 GLU 143 HA 0.04 0.35 1.18 -0.75 4.29 5.10 1xiyB1 GLU 143 HB2 -0.01 -0.03 -0.04 -0.04 2.09 1.97 1xiyB1 GLU 143 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 1xiyB1 GLU 143 HG2 -0.01 -0.01 -0.17 -0.04 2.34 2.11 1xiyB1 GLU 143 HG3 -0.04 0.01 -0.06 -0.04 2.34 2.22 1xiyB1 ASN 144 H 0.05 0.63 0.26 -0.55 8.53 8.93 1xiyB1 ASN 144 HA 0.04 -0.07 0.43 -0.75 4.76 4.41 1xiyB1 ASN 144 HB2 0.00 0.19 0.03 -0.04 2.88 3.06 1xiyB1 ASN 144 HB3 -0.00 -0.03 0.21 -0.04 2.79 2.93 1xiyB1 ASN 144 HD21 -0.01 0.04 -0.10 -0.04 7.03 6.92 1xiyB1 ASN 144 HD22 -0.00 0.06 -0.17 -0.04 7.74 7.58 1xiyB1 ASN 145 H 0.11 0.21 -0.24 -0.55 8.53 8.07 1xiyB1 ASN 145 HA 0.04 -0.03 0.14 -0.75 4.76 4.16 1xiyB1 ASN 145 HB2 -0.14 0.31 -0.12 -0.04 2.88 2.89 1xiyB1 ASN 145 HB3 -0.24 -0.06 0.13 -0.04 2.79 2.58 1xiyB1 ASN 145 HD21 0.02 0.36 0.01 -0.04 7.03 7.37 1xiyB1 ASN 145 HD22 -0.15 0.03 -0.15 -0.04 7.74 7.43 1xiyB1 ILE 146 H 0.02 0.40 -0.83 -0.55 8.25 7.29 1xiyB1 ILE 146 HA -0.00 0.21 0.76 -0.75 4.18 4.39 1xiyB1 ILE 146 HB 0.01 0.19 0.08 -0.04 1.89 2.13 1xiyB1 ILE 146 HG12 -0.01 -0.03 -0.25 -0.04 1.49 1.15 1xiyB1 ILE 146 HG13 -0.02 0.15 -0.17 -0.04 1.21 1.13 1xiyB1 ILE 146 HG23 0.01 -0.02 -0.45 -0.04 0.93 0.43 1xiyB1 ILE 146 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1xiyB1 LEU 147 H 0.00 0.71 0.11 -0.55 8.37 8.65 1xiyB1 LEU 147 HA 0.04 0.06 0.58 -0.75 4.35 4.27 1xiyB1 LEU 147 HB2 -0.00 -0.04 0.00 -0.04 1.64 1.56 1xiyB1 LEU 147 HB3 -0.02 -0.02 0.16 -0.04 1.64 1.72 1xiyB1 LEU 147 HG -0.03 0.08 -0.31 -0.04 1.64 1.34 1xiyB1 LEU 147 HD13 0.04 0.02 -0.13 -0.04 0.93 0.82 1xiyB1 LEU 147 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 1xiyB1 VAL 148 H 0.06 0.50 0.45 -0.55 8.24 8.69 1xiyB1 VAL 148 HA 0.03 0.07 0.57 -0.75 4.13 4.04 1xiyB1 VAL 148 HB 0.10 -0.01 0.13 -0.04 2.12 2.30 1xiyB1 VAL 148 HG13 0.10 -0.01 -0.10 -0.04 0.97 0.93 1xiyB1 VAL 148 HG23 0.04 0.02 0.02 -0.04 0.95 0.98 1xiyB1 LYS 149 H 0.05 0.26 0.24 -0.55 8.42 8.42 1xiyB1 LYS 149 HA -0.17 0.21 0.77 -0.75 4.32 4.37 1xiyB1 LYS 149 HB2 -0.02 -0.01 -0.23 -0.04 1.87 1.58 1xiyB1 LYS 149 HB3 -0.08 -0.09 -0.02 -0.04 1.79 1.55 1xiyB1 LYS 149 HG2 -0.46 0.09 0.08 -0.04 1.46 1.13 1xiyB1 LYS 149 HG3 -1.74 -0.01 -0.05 -0.04 1.46 -0.38 1xiyB1 LYS 149 HD2 -2.16 -0.06 -0.26 -0.04 1.69 -0.84 1xiyB1 LYS 149 HD3 -0.72 -0.19 0.12 -0.04 1.68 0.86 1xiyB1 LYS 149 HE2 -0.52 -0.01 0.05 -0.04 2.99 2.47 1xiyB1 LYS 149 HE3 -1.22 -0.03 -0.02 -0.04 2.99 1.69 1xiyB1 MET 150 H -0.31 0.26 0.17 -0.55 8.47 8.05 1xiyB1 MET 150 HA 0.01 0.16 1.06 -0.75 4.52 5.00 1xiyB1 MET 150 HB2 -0.11 0.04 -0.06 -0.04 2.15 1.98 1xiyB1 MET 150 HB3 -0.15 0.03 0.11 -0.04 2.03 1.98 1xiyB1 MET 150 HG2 -0.15 0.04 -0.07 -0.04 2.63 2.41 1xiyB1 MET 150 HG3 -0.05 -0.13 -0.27 -0.04 2.56 2.06 1xiyB1 MET 150 HE3 -0.60 0.01 -0.11 -0.04 2.10 1.36 1xiyB1 PHE 151 H 0.31 0.63 0.21 -0.55 8.34 8.94 1xiyB1 PHE 151 HA 0.04 0.18 0.86 -0.75 4.62 4.95 1xiyB1 PHE 151 HB2 0.11 -0.07 0.27 -0.04 3.15 3.42 1xiyB1 PHE 151 HB3 0.08 0.16 -0.00 -0.04 3.06 3.25 1xiyB1 PHE 151 HD2 0.03 0.11 -0.12 -0.04 7.28 7.26 1xiyB1 PHE 151 HE2 -0.04 0.00 -0.12 -0.04 7.38 7.18 1xiyB1 PHE 151 HZ -0.52 0.02 -0.07 -0.04 7.32 6.72 1xiyB1 GLN 152 H 0.13 0.22 -0.06 -0.55 8.47 8.21 1xiyB1 GLN 152 HA 0.37 0.17 1.00 -0.75 4.36 5.15 1xiyB1 GLN 152 HB2 0.56 0.07 0.02 -0.04 2.15 2.76 1xiyB1 GLN 152 HB3 0.15 -0.04 -0.05 -0.04 2.02 2.04 1xiyB1 GLN 152 HG2 0.10 -0.06 0.01 -0.04 2.40 2.40 1xiyB1 GLN 152 HG3 0.24 0.15 -0.26 -0.04 2.39 2.48 1xiyB1 GLN 152 HE21 -0.12 0.03 -0.02 -0.04 6.97 6.82 1xiyB1 GLN 152 HE22 -0.05 0.02 -0.04 -0.04 7.69 7.58 1xiyB1 GLU 153 H 0.22 0.48 0.25 -0.55 8.60 9.00 1xiyB1 GLU 153 HA 0.20 -0.16 0.45 -0.75 4.29 4.02 1xiyB1 GLU 153 HB2 -0.22 0.06 0.12 -0.04 2.09 2.01 1xiyB1 GLU 153 HB3 0.12 -0.01 0.06 -0.04 1.99 2.13 1xiyB1 GLU 153 HG2 -0.12 0.21 0.11 -0.04 2.34 2.50 1xiyB1 GLU 153 HG3 -0.20 0.29 0.04 -0.04 2.34 2.43 1xiyB1 LYS 154 H 0.22 -0.03 0.16 -0.55 8.42 8.21 1xiyB1 LYS 154 HA 0.17 0.13 0.47 -0.75 4.32 4.33 1xiyB1 LYS 154 HB2 0.13 -0.03 0.06 -0.04 1.87 1.99 1xiyB1 LYS 154 HB3 0.09 0.00 0.08 -0.04 1.79 1.93 1xiyB1 LYS 154 HG2 0.09 0.09 0.06 -0.04 1.46 1.65 1xiyB1 LYS 154 HG3 0.12 -0.09 0.12 -0.04 1.46 1.57 1xiyB1 LYS 154 HD2 0.07 -0.03 0.03 -0.04 1.69 1.71 1xiyB1 LYS 154 HD3 0.06 0.03 0.03 -0.04 1.68 1.75 1xiyB1 LYS 154 HE2 0.06 0.05 0.02 -0.04 2.99 3.08 1xiyB1 LYS 154 HE3 0.07 -0.05 0.02 -0.04 2.99 2.99 1xiyB1 ASP 155 H 0.04 0.12 0.15 -0.55 8.40 8.15 1xiyB1 ASP 155 HA -0.06 0.05 0.34 -0.75 4.63 4.20 1xiyB1 ASP 155 HB2 0.11 0.11 -0.08 -0.04 2.71 2.81 1xiyB1 ASP 155 HB3 0.01 0.01 0.13 -0.04 2.70 2.82 1xiyB1 LYS 156 H -0.34 0.05 -0.08 -0.55 8.42 7.50 1xiyB1 LYS 156 HA -2.40 0.02 0.32 -0.75 4.32 1.51 1xiyB1 LYS 156 HB2 -1.33 0.06 0.06 -0.04 1.87 0.62 1xiyB1 LYS 156 HB3 -0.65 -0.03 0.08 -0.04 1.79 1.15 1xiyB1 LYS 156 HG2 -0.99 0.01 -0.18 -0.04 1.46 0.26 1xiyB1 LYS 156 HG3 -1.83 -0.04 -0.02 -0.04 1.46 -0.47 1xiyB1 LYS 156 HD2 -0.43 -0.05 -0.12 -0.04 1.69 1.06 1xiyB1 LYS 156 HD3 -0.34 0.01 -0.12 -0.04 1.68 1.19 1xiyB1 LYS 156 HE2 -0.32 -0.05 -0.00 -0.04 2.99 2.58 1xiyB1 LYS 156 HE3 -0.44 -0.08 -0.00 -0.04 2.99 2.43 1xiyB1 GLN 157 H -0.70 0.22 0.25 -0.55 8.47 7.69 1xiyB1 GLN 157 HA -0.36 0.11 0.62 -0.75 4.36 3.98 1xiyB1 GLN 157 HB2 -0.07 -0.06 0.11 -0.04 2.15 2.09 1xiyB1 GLN 157 HB3 -0.13 0.13 -0.23 -0.04 2.02 1.75 1xiyB1 GLN 157 HG2 0.03 0.12 -0.02 -0.04 2.40 2.49 1xiyB1 GLN 157 HG3 0.06 -0.10 -0.45 -0.04 2.39 1.85 1xiyB1 GLN 157 HE21 0.07 -0.06 -0.00 -0.04 6.97 6.94 1xiyB1 GLN 157 HE22 0.11 0.08 -0.00 -0.04 7.69 7.84 1xiyB1 HIS 158 H -0.08 0.17 0.17 -0.55 8.41 8.12 1xiyB1 HIS 158 HA 0.04 0.09 0.87 -0.75 4.63 4.88 1xiyB1 HIS 158 HB2 -0.02 0.05 0.15 -0.04 3.26 3.40 1xiyB1 HIS 158 HB3 -0.00 -0.04 0.11 -0.04 3.20 3.22 1xiyB1 HIS 158 HD2 -0.03 0.03 0.05 -0.04 6.97 6.97 1xiyB1 HIS 158 HE1 -0.01 0.19 0.05 -0.04 7.75 7.93 1xiyB1 ASN 159 H 0.16 0.79 0.33 -0.55 8.53 9.26 1xiyB1 ASN 159 HA 0.07 0.00 0.37 -0.75 4.76 4.44 1xiyB1 ASN 159 HB2 0.02 0.16 -0.09 -0.04 2.88 2.93 1xiyB1 ASN 159 HB3 -0.05 0.01 0.14 -0.04 2.79 2.85 1xiyB1 ASN 159 HD21 -0.04 -0.04 -0.06 -0.04 7.03 6.85 1xiyB1 ASN 159 HD22 0.00 0.12 -0.16 -0.04 7.74 7.66 1xiyB1 ILE 160 H 0.20 0.10 -0.12 -0.55 8.25 7.88 1xiyB1 ILE 160 HA 0.12 0.05 0.40 -0.75 4.18 4.00 1xiyB1 ILE 160 HB 0.30 0.04 0.01 -0.04 1.89 2.19 1xiyB1 ILE 160 HG12 0.19 -0.14 -0.04 -0.04 1.49 1.46 1xiyB1 ILE 160 HG13 0.17 -0.02 0.08 -0.04 1.21 1.40 1xiyB1 ILE 160 HG23 0.30 0.03 -0.04 -0.04 0.93 1.17 1xiyB1 ILE 160 HD13 0.30 0.02 -0.05 -0.04 0.88 1.11 1xiyB1 GLN 161 H 0.11 0.03 0.19 -0.55 8.47 8.26 1xiyB1 GLN 161 HA 0.09 0.18 0.70 -0.75 4.36 4.58 1xiyB1 GLN 161 HB2 0.08 -0.06 0.08 -0.04 2.15 2.21 1xiyB1 GLN 161 HB3 0.08 0.00 0.05 -0.04 2.02 2.11 1xiyB1 GLN 161 HG2 0.03 0.01 0.07 -0.04 2.40 2.46 1xiyB1 GLN 161 HG3 0.02 -0.02 0.03 -0.04 2.39 2.38 1xiyB1 GLN 161 HE21 -0.13 -0.10 -0.05 -0.04 6.97 6.65 1xiyB1 GLN 161 HE22 -0.03 0.18 -0.00 -0.04 7.69 7.79 1xiyB1 THR 162 H 0.15 -0.05 0.05 -0.55 8.28 7.87 1xiyB1 THR 162 HA 0.12 0.18 0.63 -0.75 4.39 4.57 1xiyB1 THR 162 HB 0.07 -0.08 0.07 -0.04 4.32 4.35 1xiyB1 THR 162 HG23 0.08 0.00 -0.01 -0.04 1.22 1.25 1xiyB1 ASP 163 H 0.04 0.13 -0.03 -0.55 8.40 7.99 1xiyB1 ASP 163 HA -0.03 0.22 0.74 -0.75 4.63 4.80 1xiyB1 ASP 163 HB2 -0.09 0.09 -0.11 -0.04 2.71 2.55 1xiyB1 ASP 163 HB3 -0.04 -0.05 0.15 -0.04 2.70 2.72 1xiyB1 PRO 164 HA 0.05 -0.01 0.44 -0.51 4.44 4.41 1xiyB1 PRO 164 HB2 0.04 -0.08 0.01 -0.04 2.28 2.21 1xiyB1 PRO 164 HB3 0.08 0.04 0.06 -0.04 2.02 2.16 1xiyB1 PRO 164 HG2 -0.27 0.01 0.11 -0.04 2.03 1.83 1xiyB1 PRO 164 HG3 0.06 0.15 0.01 -0.04 2.03 2.20 1xiyB1 PRO 164 HD2 -0.06 0.21 0.02 -0.04 3.68 3.80 1xiyB1 PRO 164 HD3 0.07 0.06 -0.22 -0.04 3.65 3.51 1xiyB1 TYR 165 H 0.10 0.22 0.06 -0.55 8.29 8.12 1xiyB1 TYR 165 HA -0.03 0.07 0.65 -0.75 4.56 4.49 1xiyB1 TYR 165 HB2 -0.04 0.11 -0.09 -0.04 3.06 3.00 1xiyB1 TYR 165 HB3 -0.01 0.02 0.19 -0.04 2.98 3.14 1xiyB1 TYR 165 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.09 1xiyB1 TYR 165 HE2 0.04 0.11 -0.26 -0.04 6.85 6.70 1xiyB1 ASP 166 H 0.03 -0.00 0.00 -0.55 8.40 7.88 1xiyB1 ASP 166 HA -0.16 0.21 0.75 -0.75 4.63 4.66 1xiyB1 ASP 166 HB2 -0.00 0.08 -0.17 -0.04 2.71 2.58 1xiyB1 ASP 166 HB3 0.03 -0.10 0.06 -0.04 2.70 2.66 1xiyB1 ILE 167 H 0.07 0.10 0.10 -0.55 8.25 7.97 1xiyB1 ILE 167 HA 0.11 0.15 0.40 -0.75 4.18 4.09 1xiyB1 ILE 167 HB 0.16 -0.04 -0.29 -0.04 1.89 1.69 1xiyB1 ILE 167 HG12 0.11 -0.17 0.09 -0.04 1.49 1.47 1xiyB1 ILE 167 HG13 0.13 0.13 0.05 -0.04 1.21 1.48 1xiyB1 ILE 167 HG23 0.22 0.06 -0.15 -0.04 0.93 1.03 1xiyB1 ILE 167 HD13 0.09 0.02 -0.01 -0.04 0.88 0.94 1xiyB1 SER 168 H 0.11 -0.13 -0.28 -0.55 8.46 7.62 1xiyB1 SER 168 HA 0.14 0.29 0.69 -0.75 4.49 4.86 1xiyB1 SER 168 HB2 0.17 0.03 -0.01 -0.04 3.95 4.10 1xiyB1 SER 168 HB3 0.19 0.14 -0.03 -0.04 3.93 4.19 1xiyB1 THR 169 H -0.11 0.25 -0.62 -0.55 8.28 7.26 1xiyB1 THR 169 HA -0.28 0.09 0.31 -0.75 4.39 3.75 1xiyB1 THR 169 HB -0.33 -0.07 0.02 -0.04 4.32 3.90 1xiyB1 THR 169 HG23 -0.90 -0.04 -0.18 -0.04 1.22 0.06 1xiyB1 VAL 170 H -0.21 0.17 0.10 -0.55 8.24 7.75 1xiyB1 VAL 170 HA -0.35 0.14 0.30 -0.75 4.13 3.46 1xiyB1 VAL 170 HB -0.26 -0.05 0.09 -0.04 2.12 1.86 1xiyB1 VAL 170 HG13 -0.22 0.02 -0.17 -0.04 0.97 0.57 1xiyB1 VAL 170 HG23 -0.92 0.04 -0.10 -0.04 0.95 -0.07 1xiyB1 ASN 171 H -0.15 0.10 -0.15 -0.55 8.53 7.79 1xiyB1 ASN 171 HA -0.12 0.10 0.42 -0.75 4.76 4.41 1xiyB1 ASN 171 HB2 -0.10 -0.01 0.03 -0.04 2.88 2.76 1xiyB1 ASN 171 HB3 -0.07 0.06 -0.01 -0.04 2.79 2.73 1xiyB1 ASN 171 HD21 -0.09 0.04 -0.01 -0.04 7.03 6.92 1xiyB1 ASN 171 HD22 -0.08 0.01 -0.01 -0.04 7.74 7.62 1xiyB1 ASN 172 H -0.07 0.21 -0.43 -0.55 8.53 7.69 1xiyB1 ASN 172 HA 0.04 0.07 0.49 -0.75 4.76 4.61 1xiyB1 ASN 172 HB2 -0.00 -0.02 0.07 -0.04 2.88 2.89 1xiyB1 ASN 172 HB3 0.02 0.20 -0.01 -0.04 2.79 2.96 1xiyB1 ASN 172 HD21 0.27 -0.08 0.03 -0.04 7.03 7.21 1xiyB1 ASN 172 HD22 0.27 0.59 0.13 -0.04 7.74 8.68 1xiyB1 VAL 173 H -0.07 0.40 -0.21 -0.55 8.24 7.81 1xiyB1 VAL 173 HA -0.42 0.08 0.42 -0.75 4.13 3.45 1xiyB1 VAL 173 HB 0.09 0.11 0.06 -0.04 2.12 2.34 1xiyB1 VAL 173 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.75 1xiyB1 VAL 173 HG23 -0.56 0.04 -0.10 -0.04 0.95 0.28 1xiyB1 LYS 174 H 0.00 0.45 -0.11 -0.55 8.42 8.21 1xiyB1 LYS 174 HA 0.14 0.06 0.36 -0.75 4.32 4.13 1xiyB1 LYS 174 HB2 -0.14 0.00 0.07 -0.04 1.87 1.76 1xiyB1 LYS 174 HB3 -0.25 -0.00 -0.02 -0.04 1.79 1.48 1xiyB1 LYS 174 HG2 -0.64 -0.00 -0.05 -0.04 1.46 0.73 1xiyB1 LYS 174 HG3 -0.15 0.31 0.02 -0.04 1.46 1.59 1xiyB1 LYS 174 HD2 -0.47 -0.04 -0.12 -0.04 1.69 1.02 1xiyB1 LYS 174 HD3 -0.34 -0.07 -0.14 -0.04 1.68 1.09 1xiyB1 LYS 174 HE2 -0.72 0.02 -0.05 -0.04 2.99 2.19 1xiyB1 LYS 174 HE3 -2.42 0.02 -0.05 -0.04 2.99 0.50 1xiyB1 GLU 175 H 0.06 0.41 -0.39 -0.55 8.60 8.13 1xiyB1 GLU 175 HA 0.05 -0.01 0.37 -0.75 4.29 3.95 1xiyB1 GLU 175 HB2 0.05 0.04 0.14 -0.04 2.09 2.27 1xiyB1 GLU 175 HB3 0.13 0.18 0.14 -0.04 1.99 2.40 1xiyB1 GLU 175 HG2 0.11 0.03 -0.21 -0.04 2.34 2.23 1xiyB1 GLU 175 HG3 0.05 -0.05 0.03 -0.04 2.34 2.33 1xiyB1 PHE 176 H 0.34 0.34 -0.36 -0.55 8.34 8.10 1xiyB1 PHE 176 HA 0.15 0.04 0.31 -0.75 4.62 4.36 1xiyB1 PHE 176 HB2 0.42 -0.01 0.07 -0.04 3.15 3.59 1xiyB1 PHE 176 HB3 0.38 0.16 0.12 -0.04 3.06 3.67 1xiyB1 PHE 176 HD2 0.26 0.00 -0.11 -0.04 7.28 7.39 1xiyB1 PHE 176 HE2 0.12 -0.02 -0.06 -0.04 7.38 7.38 1xiyB1 PHE 176 HZ 0.06 0.01 -0.05 -0.04 7.32 7.30 1xiyB1 LEU 177 H 0.30 0.40 -0.19 -0.55 8.37 8.34 1xiyB1 LEU 177 HA -0.00 0.01 0.35 -0.75 4.35 3.96 1xiyB1 LEU 177 HB2 0.22 0.03 0.08 -0.04 1.64 1.94 1xiyB1 LEU 177 HB3 0.12 0.00 -0.02 -0.04 1.64 1.70 1xiyB1 LEU 177 HG 0.46 0.12 -0.02 -0.04 1.64 2.16 1xiyB1 LEU 177 HD13 0.33 -0.03 -0.10 -0.04 0.93 1.09 1xiyB1 LEU 177 HD23 0.43 -0.01 -0.05 -0.04 0.89 1.23 1xiyB1 LYS 178 H 0.08 0.54 -0.25 -0.55 8.42 8.24 1xiyB1 LYS 178 HA 0.02 0.00 0.42 -0.75 4.32 4.02 1xiyB1 ASN 179 H -0.02 0.49 -0.10 -0.55 8.53 8.36 1xiyB1 ASN 179 HA -0.04 0.05 0.53 -0.75 4.76 4.54 1xiyB1 ASN 180 H -0.11 0.36 -1.15 -0.55 8.53 7.08 1xiyB1 ASN 180 HA -0.42 0.11 0.17 -0.75 4.76 3.87