============================================================================= 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 7 1.000 27.308 106.163 2.300 -99.200 -91.000 HIS 9 0.900 22.133 105.903 -7.034 -99.200 -91.000 TRP 22 1.040 6.992 99.906 13.898 -99.200 -91.000 TRP6 22 1.020 6.331 100.285 16.136 -99.200 -91.000 HIS 36 0.900 14.554 104.555 14.777 -99.200 -91.000 PHE 38 1.000 13.061 114.044 9.783 -99.200 -91.000 PHE 45 1.000 19.855 120.567 17.491 -99.200 -91.000 PHE 67 1.000 26.890 108.978 8.577 -99.200 -91.000 HIS 68 0.900 21.986 103.672 16.551 -99.200 -91.000 HIS 71 0.900 24.268 98.090 11.062 -99.200 -91.000 HIS 79 0.900 11.489 90.553 13.842 -99.200 -91.000 TYR 85 0.840 14.667 81.692 16.820 -99.200 -91.000 TRP 100 1.040 31.663 106.176 1.538 -99.200 -91.000 TRP6 100 1.020 31.755 108.436 2.245 -99.200 -91.000 PHE 107 1.000 29.651 110.299 14.098 -99.200 -91.000 TYR 113 0.840 24.022 113.555 24.843 -99.200 -91.000 PHE 124 1.000 8.082 111.515 21.644 -99.200 -91.000 TYR 129 0.840 3.260 102.990 13.626 -99.200 -91.000 TYR 135 0.840 1.703 93.544 22.177 -99.200 -91.000 PHE 139 1.000 7.105 97.172 19.227 -99.200 -91.000 TYR 154 0.840 9.595 106.222 28.828 -99.200 -91.000 TRP 165 1.040 1.520 116.997 15.313 -99.200 -91.000 TRP6 165 1.020 1.438 118.876 13.882 -99.200 -91.000 TRP 166 1.040 -4.124 118.155 14.783 -99.200 -91.000 TRP6 166 1.020 -3.080 116.030 14.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ynbB1 MET 7 HA 0.01 -0.01 0.21 -0.75 4.52 3.97 1ynbB1 MET 7 HB2 0.01 0.05 0.07 -0.04 2.15 2.23 1ynbB1 MET 7 HB3 0.00 0.02 -0.05 -0.04 2.03 1.96 1ynbB1 MET 7 HG2 -0.01 0.05 0.02 -0.04 2.63 2.65 1ynbB1 MET 7 HG3 -0.02 -0.05 0.05 -0.04 2.56 2.50 1ynbB1 MET 7 HE3 0.02 0.01 0.03 -0.04 2.10 2.13 1ynbB1 ASP 8 H 0.02 0.31 0.14 -0.55 8.40 8.32 1ynbB1 ASP 8 HA 0.01 0.07 0.51 -0.75 4.63 4.47 1ynbB1 ASP 8 HB2 0.03 0.03 0.15 -0.04 2.71 2.88 1ynbB1 ASP 8 HB3 0.03 0.02 0.02 -0.04 2.70 2.74 1ynbB1 ASP 9 H 0.05 0.19 -0.09 -0.55 8.40 8.00 1ynbB1 ASP 9 HA 0.07 0.11 0.48 -0.75 4.63 4.54 1ynbB1 ASP 9 HB2 0.13 0.02 0.07 -0.04 2.71 2.88 1ynbB1 ASP 9 HB3 0.21 0.03 -0.03 -0.04 2.70 2.87 1ynbB1 VAL 10 H -0.04 0.11 -0.34 -0.55 8.24 7.42 1ynbB1 VAL 10 HA -0.57 0.08 0.42 -0.75 4.13 3.31 1ynbB1 VAL 10 HB -0.11 0.14 0.11 -0.04 2.12 2.22 1ynbB1 VAL 10 HG13 -0.29 -0.00 -0.11 -0.04 0.97 0.53 1ynbB1 VAL 10 HG23 -0.17 -0.00 0.00 -0.04 0.95 0.74 1ynbB1 VAL 11 H -0.06 0.47 -0.14 -0.55 8.24 7.97 1ynbB1 VAL 11 HA -0.15 0.03 0.44 -0.75 4.13 3.69 1ynbB1 VAL 11 HB -0.01 0.06 0.18 -0.04 2.12 2.31 1ynbB1 VAL 11 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 1ynbB1 VAL 11 HG23 -0.06 0.02 0.03 -0.04 0.95 0.89 1ynbB1 LYS 12 H 0.02 0.56 -0.13 -0.55 8.42 8.32 1ynbB1 LYS 12 HA 0.15 0.00 0.38 -0.75 4.32 4.10 1ynbB1 LYS 12 HB2 0.07 0.09 0.19 -0.04 1.87 2.18 1ynbB1 LYS 12 HB3 0.09 -0.01 -0.03 -0.04 1.79 1.81 1ynbB1 LYS 12 HG2 0.08 -0.03 0.05 -0.04 1.46 1.51 1ynbB1 LYS 12 HG3 0.07 0.03 0.07 -0.04 1.46 1.59 1ynbB1 LYS 12 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 1ynbB1 LYS 12 HD3 0.07 0.01 0.00 -0.04 1.68 1.71 1ynbB1 LYS 12 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1ynbB1 LYS 12 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 1ynbB1 PHE 13 H 0.04 0.50 -0.25 -0.55 8.34 8.07 1ynbB1 PHE 13 HA -0.01 0.03 0.50 -0.75 4.62 4.38 1ynbB1 PHE 13 HB2 -0.25 0.06 0.15 -0.04 3.15 3.07 1ynbB1 PHE 13 HB3 -0.58 0.08 0.20 -0.04 3.06 2.72 1ynbB1 PHE 13 HD2 -0.13 0.06 -0.01 -0.04 7.28 7.15 1ynbB1 PHE 13 HE2 0.25 -0.02 -0.07 -0.04 7.38 7.49 1ynbB1 PHE 13 HZ 0.39 -0.02 -0.05 -0.04 7.32 7.60 1ynbB1 ILE 14 H -0.14 0.57 -0.13 -0.55 8.25 8.01 1ynbB1 ILE 14 HA -0.36 -0.00 0.41 -0.75 4.18 3.47 1ynbB1 ILE 14 HB -0.25 0.10 0.17 -0.04 1.89 1.86 1ynbB1 ILE 14 HG12 -0.11 -0.05 0.02 -0.04 1.49 1.31 1ynbB1 ILE 14 HG13 -0.11 0.09 0.07 -0.04 1.21 1.21 1ynbB1 ILE 14 HG23 -0.18 -0.02 -0.07 -0.04 0.93 0.62 1ynbB1 ILE 14 HD13 -0.12 -0.02 -0.05 -0.04 0.88 0.65 1ynbB1 HIS 15 H -0.15 0.53 -0.12 -0.55 8.41 8.12 1ynbB1 HIS 15 HA -0.08 -0.01 0.44 -0.75 4.63 4.23 1ynbB1 HIS 15 HB2 -0.05 0.14 0.21 -0.04 3.26 3.52 1ynbB1 HIS 15 HB3 -0.04 -0.03 0.01 -0.04 3.20 3.09 1ynbB1 HIS 15 HD2 -0.03 -0.03 -0.13 -0.04 6.97 6.74 1ynbB1 HIS 15 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.65 1ynbB1 GLU 16 H -0.04 0.64 -0.14 -0.55 8.60 8.51 1ynbB1 GLU 16 HA -0.02 0.00 0.33 -0.75 4.29 3.86 1ynbB1 GLU 16 HB2 0.03 0.01 0.11 -0.04 2.09 2.20 1ynbB1 GLU 16 HB3 -0.09 0.12 0.21 -0.04 1.99 2.19 1ynbB1 GLU 16 HG2 -0.03 -0.02 -0.23 -0.04 2.34 2.02 1ynbB1 GLU 16 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1ynbB1 VAL 17 H -0.36 0.65 -0.12 -0.55 8.24 7.86 1ynbB1 VAL 17 HA -0.22 -0.01 0.43 -0.75 4.13 3.57 1ynbB1 VAL 17 HB -0.37 0.17 0.17 -0.04 2.12 2.05 1ynbB1 VAL 17 HG13 -0.19 -0.03 -0.09 -0.04 0.97 0.61 1ynbB1 VAL 17 HG23 -0.89 0.03 0.03 -0.04 0.95 0.07 1ynbB1 GLY 18 H -0.11 0.47 -0.34 -0.55 8.43 7.91 1ynbB1 GLY 18 HA2 -0.07 -0.04 0.44 -0.51 4.01 3.84 1ynbB1 GLY 18 HA3 -0.04 0.08 0.34 -0.51 4.01 3.87 1ynbB1 SER 19 H -0.05 0.53 -0.36 -0.55 8.46 8.03 1ynbB1 SER 19 HA -0.02 0.03 0.43 -0.75 4.49 4.18 1ynbB1 SER 19 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.00 1ynbB1 SER 19 HB3 -0.01 0.01 0.14 -0.04 3.93 4.02 1ynbB1 LEU 20 H -0.05 0.55 -0.42 -0.55 8.37 7.91 1ynbB1 LEU 20 HA -0.01 0.10 0.57 -0.75 4.35 4.25 1ynbB1 LEU 20 HB2 -0.04 0.23 0.11 -0.04 1.64 1.90 1ynbB1 LEU 20 HB3 -0.01 -0.25 0.06 -0.04 1.64 1.40 1ynbB1 LEU 20 HG -0.05 0.11 0.04 -0.04 1.64 1.70 1ynbB1 LEU 20 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 1ynbB1 LEU 20 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.66 1ynbB1 LYS 21 H -0.03 0.67 -0.25 -0.55 8.42 8.27 1ynbB1 LYS 21 HA -0.01 -0.10 0.55 -0.75 4.32 4.01 1ynbB1 LYS 21 HB2 -0.02 0.13 -0.00 -0.04 1.87 1.93 1ynbB1 LYS 21 HB3 -0.02 -0.05 0.13 -0.04 1.79 1.80 1ynbB1 LYS 21 HG2 -0.04 -0.10 0.03 -0.04 1.46 1.31 1ynbB1 LYS 21 HG3 -0.04 0.16 0.17 -0.04 1.46 1.71 1ynbB1 LYS 21 HD2 -0.03 0.05 0.04 -0.04 1.69 1.70 1ynbB1 LYS 21 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.58 1ynbB1 LYS 21 HE2 -0.06 -0.04 0.00 -0.04 2.99 2.85 1ynbB1 LYS 21 HE3 -0.05 0.01 0.03 -0.04 2.99 2.94 1ynbB1 LEU 22 H -0.01 0.35 -0.59 -0.55 8.37 7.58 1ynbB1 LEU 22 HA 0.01 0.16 0.79 -0.75 4.35 4.55 1ynbB1 LEU 22 HB2 -0.00 0.12 0.11 -0.04 1.64 1.82 1ynbB1 LEU 22 HB3 -0.00 -0.03 0.17 -0.04 1.64 1.74 1ynbB1 LEU 22 HG -0.01 -0.02 -0.15 -0.04 1.64 1.42 1ynbB1 LEU 22 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1ynbB1 LEU 22 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 1ynbB1 THR 23 H 0.01 0.15 -0.32 -0.55 8.28 7.58 1ynbB1 THR 23 HA 0.02 0.23 0.90 -0.75 4.39 4.79 1ynbB1 THR 23 HB 0.01 -0.17 0.23 -0.04 4.32 4.36 1ynbB1 THR 23 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 1ynbB1 PRO 24 HA 0.08 0.16 0.51 -0.51 4.44 4.68 1ynbB1 PRO 24 HB2 0.09 0.02 -0.17 -0.04 2.28 2.18 1ynbB1 PRO 24 HB3 0.06 0.11 -0.00 -0.04 2.02 2.15 1ynbB1 PRO 24 HG2 0.06 -0.08 0.02 -0.04 2.03 1.99 1ynbB1 PRO 24 HG3 0.05 0.08 0.03 -0.04 2.03 2.15 1ynbB1 PRO 24 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 1ynbB1 PRO 24 HD3 0.03 0.23 0.01 -0.04 3.65 3.88 1ynbB1 ARG 25 H 0.17 0.71 0.17 -0.55 8.46 8.96 1ynbB1 ARG 25 HA 0.05 0.00 0.56 -0.75 4.34 4.19 1ynbB1 ARG 25 HB2 0.43 0.15 0.10 -0.04 1.90 2.55 1ynbB1 ARG 25 HB3 0.15 -0.09 0.02 -0.04 1.80 1.84 1ynbB1 ARG 25 HG2 0.13 -0.05 -0.52 -0.04 1.67 1.19 1ynbB1 ARG 25 HG3 0.22 0.03 -0.26 -0.04 1.67 1.62 1ynbB1 ARG 25 HD2 -0.05 -0.03 0.01 -0.04 3.22 3.10 1ynbB1 ARG 25 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1ynbB1 SER 26 H 0.03 0.25 0.09 -0.55 8.46 8.28 1ynbB1 SER 26 HA 0.08 0.12 0.19 -0.75 4.49 4.12 1ynbB1 SER 26 HB2 0.21 -0.02 0.07 -0.04 3.95 4.16 1ynbB1 SER 26 HB3 0.10 0.12 0.12 -0.04 3.93 4.23 1ynbB1 GLY 27 H -0.17 0.12 -0.14 -0.55 8.43 7.70 1ynbB1 GLY 27 HA2 -0.15 0.02 0.45 -0.51 4.01 3.81 1ynbB1 GLY 27 HA3 -0.27 0.05 0.29 -0.51 4.01 3.57 1ynbB1 TRP 28 H -0.27 0.28 -0.31 -0.55 7.97 7.13 1ynbB1 TRP 28 HA -0.09 0.10 0.48 -0.75 4.62 4.36 1ynbB1 TRP 28 HB2 -0.08 0.15 0.01 -0.04 3.23 3.27 1ynbB1 TRP 28 HB3 -0.20 -0.02 0.05 -0.04 3.23 3.01 1ynbB1 TRP 28 HD1 0.03 0.20 0.09 -0.04 7.22 7.50 1ynbB1 TRP 28 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.14 1ynbB1 TRP 28 HE3 -0.22 -0.01 -0.02 -0.04 7.59 7.31 1ynbB1 TRP 28 HZ2 -0.10 -0.00 -0.04 -0.04 7.44 7.25 1ynbB1 TRP 28 HZ3 -0.23 0.05 0.03 -0.04 7.13 6.93 1ynbB1 TRP 28 HH2 -0.13 0.09 -0.11 -0.04 7.19 6.99 1ynbB1 LEU 29 H 0.09 0.30 -0.24 -0.55 8.37 7.97 1ynbB1 LEU 29 HA 0.06 0.23 0.36 -0.75 4.35 4.25 1ynbB1 LEU 29 HB2 0.02 0.06 0.11 -0.04 1.64 1.79 1ynbB1 LEU 29 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 1ynbB1 LEU 29 HG 0.10 -0.06 0.03 -0.04 1.64 1.66 1ynbB1 LEU 29 HD13 0.06 -0.00 0.02 -0.04 0.93 0.96 1ynbB1 LEU 29 HD23 0.05 0.05 -0.00 -0.04 0.89 0.95 1ynbB1 LYS 30 H -0.01 0.21 -0.21 -0.55 8.42 7.86 1ynbB1 LYS 30 HA 0.00 0.11 0.44 -0.75 4.32 4.12 1ynbB1 LYS 30 HB2 -0.03 0.01 0.10 -0.04 1.87 1.91 1ynbB1 LYS 30 HB3 -0.07 -0.03 0.08 -0.04 1.79 1.73 1ynbB1 LYS 30 HG2 -0.00 0.18 0.05 -0.04 1.46 1.65 1ynbB1 LYS 30 HG3 0.04 0.02 -0.19 -0.04 1.46 1.30 1ynbB1 LYS 30 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.60 1ynbB1 LYS 30 HD3 -0.18 -0.07 0.03 -0.04 1.68 1.42 1ynbB1 LYS 30 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 1ynbB1 LYS 30 HE3 -0.03 -0.10 0.02 -0.04 2.99 2.84 1ynbB1 LEU 31 H 0.12 0.34 -0.50 -0.55 8.37 7.78 1ynbB1 LEU 31 HA 0.07 0.11 0.60 -0.75 4.35 4.38 1ynbB1 LEU 31 HB2 0.23 0.16 0.11 -0.04 1.64 2.11 1ynbB1 LEU 31 HB3 0.17 -0.05 0.08 -0.04 1.64 1.80 1ynbB1 LEU 31 HG 0.33 -0.03 -0.04 -0.04 1.64 1.85 1ynbB1 LEU 31 HD13 0.35 0.00 -0.09 -0.04 0.93 1.15 1ynbB1 LEU 31 HD23 0.65 -0.01 -0.09 -0.04 0.89 1.40 1ynbB1 GLY 32 H 0.04 0.45 -0.45 -0.55 8.43 7.92 1ynbB1 GLY 32 HA2 0.01 0.05 0.21 -0.51 4.01 3.77 1ynbB1 GLY 32 HA3 0.01 0.09 0.49 -0.51 4.01 4.08 1ynbB1 ILE 33 H -0.00 0.21 -0.21 -0.55 8.25 7.70 1ynbB1 ILE 33 HA -0.12 0.04 0.52 -0.75 4.18 3.87 1ynbB1 ILE 33 HB -0.15 0.00 -0.01 -0.04 1.89 1.70 1ynbB1 ILE 33 HG12 -0.33 0.03 -0.06 -0.04 1.49 1.08 1ynbB1 ILE 33 HG13 -0.11 0.04 -0.19 -0.04 1.21 0.91 1ynbB1 ILE 33 HG23 -0.55 -0.02 -0.21 -0.04 0.93 0.10 1ynbB1 ILE 33 HD13 -0.58 -0.01 0.00 -0.04 0.88 0.25 1ynbB1 ARG 34 H -0.06 0.15 0.15 -0.55 8.46 8.16 1ynbB1 ARG 34 HA -0.01 0.13 0.44 -0.75 4.34 4.14 1ynbB1 ARG 34 HB2 -0.02 -0.04 0.10 -0.04 1.90 1.90 1ynbB1 ARG 34 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.71 1ynbB1 ARG 34 HG2 -0.02 0.20 0.05 -0.04 1.67 1.85 1ynbB1 ARG 34 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 1ynbB1 ARG 34 HD2 -0.00 0.01 0.03 -0.04 3.22 3.21 1ynbB1 ARG 34 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 1ynbB1 LEU 35 H -0.04 0.08 -0.24 -0.55 8.37 7.62 1ynbB1 LEU 35 HA 0.01 0.23 0.86 -0.75 4.35 4.70 1ynbB1 LEU 35 HB2 -0.01 -0.06 0.14 -0.04 1.64 1.67 1ynbB1 LEU 35 HB3 0.00 0.02 0.09 -0.04 1.64 1.72 1ynbB1 LEU 35 HG -0.01 -0.09 -0.32 -0.04 1.64 1.18 1ynbB1 LEU 35 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 1ynbB1 LEU 35 HD23 0.00 0.06 0.02 -0.04 0.89 0.93 1ynbB1 PRO 36 HA -0.02 0.05 0.53 -0.51 4.44 4.48 1ynbB1 PRO 36 HB2 0.25 0.00 0.07 -0.04 2.28 2.56 1ynbB1 PRO 36 HB3 0.00 0.01 -0.05 -0.04 2.02 1.94 1ynbB1 PRO 36 HG2 0.13 0.00 -0.09 -0.04 2.03 2.03 1ynbB1 PRO 36 HG3 0.14 0.00 -0.07 -0.04 2.03 2.06 1ynbB1 PRO 36 HD2 0.04 0.12 -0.01 -0.04 3.68 3.79 1ynbB1 PRO 36 HD3 0.02 0.31 -0.44 -0.04 3.65 3.50 1ynbB1 GLU 37 H 0.16 0.05 0.13 -0.55 8.60 8.40 1ynbB1 GLU 37 HA 0.08 0.06 0.39 -0.75 4.29 4.06 1ynbB1 GLU 37 HB2 0.13 0.01 0.04 -0.04 2.09 2.23 1ynbB1 GLU 37 HB3 0.04 0.04 0.11 -0.04 1.99 2.14 1ynbB1 GLU 37 HG2 0.04 0.03 0.08 -0.04 2.34 2.45 1ynbB1 GLU 37 HG3 0.34 -0.08 0.04 -0.04 2.34 2.59 1ynbB1 SER 38 H 0.07 0.02 0.20 -0.55 8.46 8.21 1ynbB1 SER 38 HA 0.08 0.22 0.66 -0.75 4.49 4.70 1ynbB1 SER 38 HB2 0.04 0.17 0.13 -0.04 3.95 4.24 1ynbB1 SER 38 HB3 0.04 0.18 0.04 -0.04 3.93 4.14 1ynbB1 VAL 39 H 0.06 0.73 0.27 -0.55 8.24 8.75 1ynbB1 VAL 39 HA 0.14 -0.01 0.48 -0.75 4.13 3.98 1ynbB1 VAL 39 HB 0.03 0.09 0.18 -0.04 2.12 2.37 1ynbB1 VAL 39 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.87 1ynbB1 VAL 39 HG23 0.03 0.04 -0.08 -0.04 0.95 0.90 1ynbB1 ALA 40 H 0.03 0.59 -0.02 -0.55 8.40 8.46 1ynbB1 ALA 40 HA 0.03 0.06 0.36 -0.75 4.34 4.04 1ynbB1 ALA 40 HB3 -0.01 0.00 -0.16 -0.04 1.41 1.20 1ynbB1 GLU 41 H 0.07 0.11 -0.36 -0.55 8.60 7.87 1ynbB1 GLU 41 HA 0.08 0.07 0.52 -0.75 4.29 4.20 1ynbB1 GLU 41 HB2 0.09 0.01 0.16 -0.04 2.09 2.31 1ynbB1 GLU 41 HB3 0.07 0.03 0.02 -0.04 1.99 2.07 1ynbB1 GLU 41 HG2 -0.05 0.04 0.04 -0.04 2.34 2.33 1ynbB1 GLU 41 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1ynbB1 HIS 42 H 0.21 0.47 -0.12 -0.55 8.41 8.43 1ynbB1 HIS 42 HA 0.10 0.02 0.44 -0.75 4.63 4.44 1ynbB1 HIS 42 HB2 0.14 -0.01 0.08 -0.04 3.26 3.43 1ynbB1 HIS 42 HB3 0.09 0.14 0.22 -0.04 3.20 3.61 1ynbB1 HIS 42 HD2 0.08 -0.00 -0.06 -0.04 6.97 6.95 1ynbB1 HIS 42 HE1 0.11 0.20 0.12 -0.04 7.75 8.13 1ynbB1 ASN 43 H 0.09 0.68 -0.06 -0.55 8.53 8.70 1ynbB1 ASN 43 HA -0.19 0.00 0.35 -0.75 4.76 4.17 1ynbB1 ASN 43 HB2 0.02 0.09 0.10 -0.04 2.88 3.05 1ynbB1 ASN 43 HB3 -0.01 0.00 0.01 -0.04 2.79 2.75 1ynbB1 ASN 43 HD21 0.17 -0.09 -0.03 -0.04 7.03 7.04 1ynbB1 ASN 43 HD22 -0.02 -0.03 -0.04 -0.04 7.74 7.60 1ynbB1 PHE 44 H 0.14 0.58 -0.18 -0.55 8.34 8.34 1ynbB1 PHE 44 HA -0.07 0.01 0.48 -0.75 4.62 4.28 1ynbB1 PHE 44 HB2 -0.05 0.03 0.12 -0.04 3.15 3.21 1ynbB1 PHE 44 HB3 -0.04 0.13 0.22 -0.04 3.06 3.32 1ynbB1 PHE 44 HD2 -0.06 0.02 -0.01 -0.04 7.28 7.19 1ynbB1 PHE 44 HE2 -0.08 0.00 -0.03 -0.04 7.38 7.23 1ynbB1 PHE 44 HZ -0.09 0.00 -0.03 -0.04 7.32 7.16 1ynbB1 ARG 45 H 0.07 0.56 -0.07 -0.55 8.46 8.47 1ynbB1 ARG 45 HA -0.50 0.04 0.47 -0.75 4.34 3.59 1ynbB1 ARG 45 HB2 0.03 0.03 0.12 -0.04 1.90 2.03 1ynbB1 ARG 45 HB3 -0.03 0.08 0.10 -0.04 1.80 1.91 1ynbB1 ARG 45 HG2 -0.19 -0.03 -0.08 -0.04 1.67 1.33 1ynbB1 ARG 45 HG3 -0.24 -0.06 0.10 -0.04 1.67 1.43 1ynbB1 ARG 45 HD2 -0.24 -0.00 -0.01 -0.04 3.22 2.93 1ynbB1 ARG 45 HD3 -0.07 0.01 0.01 -0.04 3.22 3.12 1ynbB1 ALA 46 H -0.19 0.65 -0.15 -0.55 8.40 8.16 1ynbB1 ALA 46 HA -0.12 0.03 0.40 -0.75 4.34 3.89 1ynbB1 ALA 46 HB3 -0.27 0.00 -0.02 -0.04 1.41 1.09 1ynbB1 ALA 47 H -0.17 0.64 -0.33 -0.55 8.40 7.99 1ynbB1 ALA 47 HA -0.09 -0.01 0.47 -0.75 4.34 3.95 1ynbB1 ALA 47 HB3 -0.11 0.02 0.10 -0.04 1.41 1.37 1ynbB1 ILE 48 H -0.32 0.47 -0.10 -0.55 8.25 7.75 1ynbB1 ILE 48 HA -0.18 -0.01 0.48 -0.75 4.18 3.71 1ynbB1 ILE 48 HB -0.38 0.12 0.18 -0.04 1.89 1.77 1ynbB1 ILE 48 HG12 -0.36 -0.06 0.04 -0.04 1.49 1.07 1ynbB1 ILE 48 HG13 -0.56 0.09 0.09 -0.04 1.21 0.79 1ynbB1 ILE 48 HG23 -0.20 -0.01 -0.06 -0.04 0.93 0.62 1ynbB1 ILE 48 HD13 -0.70 -0.01 -0.01 -0.04 0.88 0.12 1ynbB1 ILE 49 H -0.17 0.69 -0.13 -0.55 8.25 8.09 1ynbB1 ILE 49 HA -0.09 -0.00 0.40 -0.75 4.18 3.74 1ynbB1 ILE 49 HB -0.08 0.13 0.19 -0.04 1.89 2.08 1ynbB1 ILE 49 HG12 -0.23 -0.05 0.00 -0.04 1.49 1.17 1ynbB1 ILE 49 HG13 -0.22 0.12 0.07 -0.04 1.21 1.14 1ynbB1 ILE 49 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.74 1ynbB1 ILE 49 HD13 -0.18 -0.02 -0.11 -0.04 0.88 0.54 1ynbB1 ALA 50 H -0.05 0.71 -0.19 -0.55 8.40 8.32 1ynbB1 ALA 50 HA 0.00 -0.04 0.37 -0.75 4.34 3.92 1ynbB1 ALA 50 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.28 1ynbB1 PHE 51 H 0.09 0.57 -0.19 -0.55 8.34 8.25 1ynbB1 PHE 51 HA -0.12 0.05 0.49 -0.75 4.62 4.28 1ynbB1 PHE 51 HB2 -0.11 0.03 0.16 -0.04 3.15 3.19 1ynbB1 PHE 51 HB3 -0.12 0.24 0.24 -0.04 3.06 3.38 1ynbB1 PHE 51 HD2 -0.08 0.07 -0.23 -0.04 7.28 7.00 1ynbB1 PHE 51 HE2 -0.05 0.00 -0.05 -0.04 7.38 7.23 1ynbB1 PHE 51 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.20 1ynbB1 ILE 52 H 0.07 0.60 -0.08 -0.55 8.25 8.29 1ynbB1 ILE 52 HA -0.14 -0.03 0.34 -0.75 4.18 3.60 1ynbB1 ILE 52 HB -0.03 0.15 0.18 -0.04 1.89 2.15 1ynbB1 ILE 52 HG12 0.04 -0.05 0.02 -0.04 1.49 1.46 1ynbB1 ILE 52 HG13 0.10 0.13 0.08 -0.04 1.21 1.48 1ynbB1 ILE 52 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1ynbB1 ILE 52 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 1ynbB1 LEU 53 H -0.07 0.71 -0.10 -0.55 8.37 8.37 1ynbB1 LEU 53 HA -0.03 -0.02 0.33 -0.75 4.35 3.87 1ynbB1 LEU 53 HB2 -0.01 0.13 0.15 -0.04 1.64 1.88 1ynbB1 LEU 53 HB3 0.17 -0.16 -0.02 -0.04 1.64 1.59 1ynbB1 LEU 53 HG 0.02 0.31 -0.03 -0.04 1.64 1.90 1ynbB1 LEU 53 HD13 0.10 -0.00 -0.08 -0.04 0.93 0.91 1ynbB1 LEU 53 HD23 0.06 -0.05 -0.17 -0.04 0.89 0.69 1ynbB1 ALA 54 H -0.39 0.60 -0.17 -0.55 8.40 7.90 1ynbB1 ALA 54 HA -1.05 -0.02 0.39 -0.75 4.34 2.91 1ynbB1 ALA 54 HB3 -0.54 0.01 0.07 -0.04 1.41 0.91 1ynbB1 LEU 55 H -0.40 0.60 -0.04 -0.55 8.37 7.99 1ynbB1 LEU 55 HA -0.24 0.12 0.38 -0.75 4.35 3.85 1ynbB1 LEU 55 HB2 -0.42 0.14 0.17 -0.04 1.64 1.50 1ynbB1 LEU 55 HB3 -0.21 0.02 -0.01 -0.04 1.64 1.41 1ynbB1 LEU 55 HG -0.22 -0.00 -0.01 -0.04 1.64 1.37 1ynbB1 LEU 55 HD13 -0.42 0.01 -0.13 -0.04 0.93 0.35 1ynbB1 LEU 55 HD23 -0.59 -0.00 -0.05 -0.04 0.89 0.22 1ynbB1 LYS 56 H -0.15 0.70 -0.00 -0.55 8.42 8.42 1ynbB1 LYS 56 HA -0.06 0.03 0.42 -0.75 4.32 3.96 1ynbB1 LYS 56 HB2 -0.04 0.08 0.08 -0.04 1.87 1.95 1ynbB1 LYS 56 HB3 -0.02 -0.07 0.07 -0.04 1.79 1.73 1ynbB1 LYS 56 HG2 -0.06 -0.02 0.08 -0.04 1.46 1.41 1ynbB1 LYS 56 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.37 1ynbB1 LYS 56 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1ynbB1 LYS 56 HD3 -0.02 0.00 0.06 -0.04 1.68 1.68 1ynbB1 LYS 56 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.90 1ynbB1 LYS 56 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1ynbB1 SER 57 H -0.11 0.29 -0.71 -0.55 8.46 7.38 1ynbB1 SER 57 HA 0.02 0.03 0.70 -0.75 4.49 4.48 1ynbB1 SER 57 HB2 -0.06 0.10 0.20 -0.04 3.95 4.14 1ynbB1 SER 57 HB3 0.15 -0.09 0.19 -0.04 3.93 4.14 1ynbB1 GLY 58 H -0.06 0.55 -0.34 -0.55 8.43 8.03 1ynbB1 GLY 58 HA2 -0.04 0.02 0.33 -0.51 4.01 3.82 1ynbB1 GLY 58 HA3 -0.02 0.01 0.49 -0.51 4.01 3.98 1ynbB1 GLU 59 H -0.11 0.53 -0.05 -0.55 8.60 8.43 1ynbB1 GLU 59 HA -0.03 0.09 0.64 -0.75 4.29 4.23 1ynbB1 GLU 59 HB2 -0.21 -0.02 -0.11 -0.04 2.09 1.71 1ynbB1 GLU 59 HB3 -0.07 -0.17 0.08 -0.04 1.99 1.80 1ynbB1 GLU 59 HG2 0.02 0.12 -0.17 -0.04 2.34 2.27 1ynbB1 GLU 59 HG3 -0.16 -0.06 0.02 -0.04 2.34 2.11 1ynbB1 SER 60 H -0.04 0.05 0.15 -0.55 8.46 8.07 1ynbB1 SER 60 HA -0.06 0.28 0.58 -0.75 4.49 4.54 1ynbB1 SER 60 HB2 -0.02 -0.02 0.17 -0.04 3.95 4.04 1ynbB1 SER 60 HB3 -0.02 0.16 0.13 -0.04 3.93 4.16 1ynbB1 VAL 61 H -0.04 0.25 0.17 -0.55 8.24 8.07 1ynbB1 VAL 61 HA -0.11 0.13 0.38 -0.75 4.13 3.77 1ynbB1 VAL 61 HB 0.02 -0.03 0.13 -0.04 2.12 2.20 1ynbB1 VAL 61 HG13 0.13 0.02 -0.06 -0.04 0.97 1.02 1ynbB1 VAL 61 HG23 -0.01 0.04 0.09 -0.04 0.95 1.02 1ynbB1 GLU 62 H 0.00 0.10 -0.16 -0.55 8.60 8.00 1ynbB1 GLU 62 HA 0.04 0.12 0.35 -0.75 4.29 4.04 1ynbB1 GLU 62 HB2 0.01 -0.05 0.05 -0.04 2.09 2.06 1ynbB1 GLU 62 HB3 0.03 0.06 -0.02 -0.04 1.99 2.02 1ynbB1 GLU 62 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 1ynbB1 GLU 62 HG3 0.03 0.06 0.03 -0.04 2.34 2.41 1ynbB1 LYS 63 H -0.02 0.06 -0.30 -0.55 8.42 7.60 1ynbB1 LYS 63 HA 0.02 0.05 0.43 -0.75 4.32 4.07 1ynbB1 LYS 63 HB2 -0.04 -0.05 0.15 -0.04 1.87 1.89 1ynbB1 LYS 63 HB3 -0.05 0.05 -0.09 -0.04 1.79 1.66 1ynbB1 LYS 63 HG2 0.02 -0.02 0.04 -0.04 1.46 1.45 1ynbB1 LYS 63 HG3 0.02 0.05 0.06 -0.04 1.46 1.55 1ynbB1 LYS 63 HD2 0.05 -0.05 0.04 -0.04 1.69 1.70 1ynbB1 LYS 63 HD3 0.06 0.03 -0.00 -0.04 1.68 1.72 1ynbB1 LYS 63 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.96 1ynbB1 LYS 63 HE3 0.13 -0.04 -0.08 -0.04 2.99 2.96 1ynbB1 ALA 64 H -0.11 0.66 -0.15 -0.55 8.40 8.26 1ynbB1 ALA 64 HA -0.22 0.01 0.46 -0.75 4.34 3.84 1ynbB1 ALA 64 HB3 -0.55 0.04 0.08 -0.04 1.41 0.93 1ynbB1 CYS 65 H 0.09 0.62 -0.17 -0.55 8.50 8.49 1ynbB1 CYS 65 HA 0.20 0.04 0.51 -0.75 4.58 4.58 1ynbB1 CYS 65 HB2 0.09 0.12 0.14 -0.04 2.97 3.27 1ynbB1 CYS 65 HB3 0.08 -0.04 0.05 -0.04 2.97 3.03 1ynbB1 LYS 66 H 0.06 0.35 -0.31 -0.55 8.42 7.97 1ynbB1 LYS 66 HA 0.09 0.07 0.53 -0.75 4.32 4.25 1ynbB1 LYS 66 HB2 0.10 0.08 0.12 -0.04 1.87 2.12 1ynbB1 LYS 66 HB3 0.08 0.13 0.14 -0.04 1.79 2.10 1ynbB1 LYS 66 HG2 0.22 -0.07 -0.13 -0.04 1.46 1.44 1ynbB1 LYS 66 HG3 0.31 0.00 0.05 -0.04 1.46 1.78 1ynbB1 LYS 66 HD2 0.11 0.06 -0.01 -0.04 1.69 1.82 1ynbB1 LYS 66 HD3 0.12 0.01 -0.03 -0.04 1.68 1.74 1ynbB1 LYS 66 HE2 0.25 -0.17 0.01 -0.04 2.99 3.03 1ynbB1 LYS 66 HE3 0.15 0.04 0.01 -0.04 2.99 3.15 1ynbB1 ALA 67 H 0.01 0.46 -0.17 -0.55 8.40 8.16 1ynbB1 ALA 67 HA -0.01 -0.01 0.46 -0.75 4.34 4.02 1ynbB1 ALA 67 HB3 -0.00 0.03 0.02 -0.04 1.41 1.41 1ynbB1 ALA 68 H 0.05 0.45 -0.23 -0.55 8.40 8.12 1ynbB1 ALA 68 HA -0.03 0.09 0.50 -0.75 4.34 4.15 1ynbB1 ALA 68 HB3 0.02 0.01 0.09 -0.04 1.41 1.50 1ynbB1 THR 69 H -0.00 0.51 -0.20 -0.55 8.28 8.04 1ynbB1 THR 69 HA 0.07 0.02 0.33 -0.75 4.39 4.06 1ynbB1 THR 69 HB 0.00 0.04 0.12 -0.04 4.32 4.44 1ynbB1 THR 69 HG23 0.29 -0.01 -0.06 -0.04 1.22 1.40 1ynbB1 ALA 70 H -0.34 0.58 -0.23 -0.55 8.40 7.85 1ynbB1 ALA 70 HA -0.97 0.02 0.40 -0.75 4.34 3.04 1ynbB1 ALA 70 HB3 -0.54 0.00 0.06 -0.04 1.41 0.90 1ynbB1 ALA 71 H -0.11 0.54 -0.28 -0.55 8.40 8.01 1ynbB1 ALA 71 HA -0.06 -0.03 0.45 -0.75 4.34 3.96 1ynbB1 ALA 71 HB3 -0.07 0.02 0.02 -0.04 1.41 1.33 1ynbB1 LEU 72 H -0.00 0.41 -0.23 -0.55 8.37 8.01 1ynbB1 LEU 72 HA -0.03 0.03 0.42 -0.75 4.35 4.02 1ynbB1 LEU 72 HB2 0.01 0.18 0.13 -0.04 1.64 1.91 1ynbB1 LEU 72 HB3 -0.16 -0.05 -0.02 -0.04 1.64 1.37 1ynbB1 LEU 72 HG -0.02 0.13 0.00 -0.04 1.64 1.71 1ynbB1 LEU 72 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 1ynbB1 LEU 72 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.74 1ynbB1 PHE 73 H 0.25 0.41 -0.24 -0.55 8.34 8.21 1ynbB1 PHE 73 HA 0.16 0.09 0.66 -0.75 4.62 4.77 1ynbB1 PHE 73 HB2 0.11 0.10 0.08 -0.04 3.15 3.41 1ynbB1 PHE 73 HB3 0.23 -0.05 0.06 -0.04 3.06 3.26 1ynbB1 PHE 73 HD2 0.18 0.16 0.01 -0.04 7.28 7.60 1ynbB1 PHE 73 HE2 0.33 -0.01 -0.04 -0.04 7.38 7.61 1ynbB1 PHE 73 HZ 0.33 -0.01 -0.04 -0.04 7.32 7.56 1ynbB1 HIS 74 H 0.23 0.29 -0.51 -0.55 8.41 7.87 1ynbB1 HIS 74 HA 0.16 0.02 0.31 -0.75 4.63 4.37 1ynbB1 HIS 74 HB2 0.06 0.05 0.20 -0.04 3.26 3.53 1ynbB1 HIS 74 HB3 0.06 0.04 0.11 -0.04 3.20 3.37 1ynbB1 HIS 74 HD2 0.11 -0.00 0.02 -0.04 6.97 7.05 1ynbB1 HIS 74 HE1 0.10 -0.01 -0.04 -0.04 7.75 7.76 1ynbB1 ASP 75 H 0.09 0.23 -0.19 -0.55 8.40 7.99 1ynbB1 ASP 75 HA -0.13 0.25 0.97 -0.75 4.63 4.96 1ynbB1 ASP 75 HB2 -0.01 0.04 -0.00 -0.04 2.71 2.69 1ynbB1 ASP 75 HB3 -0.14 -0.05 0.13 -0.04 2.70 2.61 1ynbB1 LEU 76 H 0.12 0.52 -0.45 -0.55 8.37 8.01 1ynbB1 LEU 76 HA 0.01 0.05 0.24 -0.75 4.35 3.90 1ynbB1 LEU 76 HB2 0.28 0.17 0.11 -0.04 1.64 2.16 1ynbB1 LEU 76 HB3 0.25 -0.01 -0.08 -0.04 1.64 1.76 1ynbB1 LEU 76 HG 0.03 0.02 0.16 -0.04 1.64 1.81 1ynbB1 LEU 76 HD13 0.30 -0.00 -0.01 -0.04 0.93 1.18 1ynbB1 LEU 76 HD23 -0.08 -0.02 0.02 -0.04 0.89 0.77 1ynbB1 HIS 77 H 0.19 0.19 -0.29 -0.55 8.41 7.95 1ynbB1 HIS 77 HA 0.10 0.12 0.33 -0.75 4.63 4.43 1ynbB1 HIS 77 HB2 0.06 -0.05 0.02 -0.04 3.26 3.25 1ynbB1 HIS 77 HB3 0.08 0.04 0.02 -0.04 3.20 3.30 1ynbB1 HIS 77 HD2 0.02 -0.03 -0.22 -0.04 6.97 6.70 1ynbB1 HIS 77 HE1 -0.05 0.12 0.06 -0.04 7.75 7.84 1ynbB1 GLU 78 H -0.50 0.70 -0.42 -0.55 8.60 7.83 1ynbB1 GLU 78 HA -0.13 0.00 0.36 -0.75 4.29 3.77 1ynbB1 GLU 78 HB2 -0.15 0.16 0.00 -0.04 2.09 2.06 1ynbB1 GLU 78 HB3 -0.09 -0.11 -0.20 -0.04 1.99 1.55 1ynbB1 GLU 78 HG2 -0.25 0.06 -0.04 -0.04 2.34 2.07 1ynbB1 GLU 78 HG3 -0.59 0.00 0.06 -0.04 2.34 1.77 1ynbB1 ALA 79 H -0.04 0.50 -0.50 -0.55 8.40 7.82 1ynbB1 ALA 79 HA -0.01 0.03 0.31 -0.75 4.34 3.91 1ynbB1 ALA 79 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1ynbB1 ARG 80 H 0.04 0.37 -0.25 -0.55 8.46 8.07 1ynbB1 ARG 80 HA 0.04 0.19 0.82 -0.75 4.34 4.64 1ynbB1 ARG 80 HB2 0.09 0.04 0.10 -0.04 1.90 2.08 1ynbB1 ARG 80 HB3 0.06 -0.03 0.02 -0.04 1.80 1.81 1ynbB1 ARG 80 HG2 0.06 0.03 -0.05 -0.04 1.67 1.68 1ynbB1 ARG 80 HG3 0.08 -0.05 -0.13 -0.04 1.67 1.53 1ynbB1 ARG 80 HD2 0.12 -0.01 0.01 -0.04 3.22 3.30 1ynbB1 ARG 80 HD3 0.08 -0.03 -0.01 -0.04 3.22 3.23 1ynbB1 THR 81 H 0.04 0.25 0.13 -0.55 8.28 8.15 1ynbB1 THR 81 HA 0.05 0.21 0.84 -0.75 4.39 4.73 1ynbB1 THR 81 HB 0.09 -0.05 0.06 -0.04 4.32 4.37 1ynbB1 THR 81 HG23 0.16 0.02 -0.09 -0.04 1.22 1.27 1ynbB1 MET 82 H -0.00 0.48 -0.08 -0.55 8.47 8.33 1ynbB1 MET 82 HA -0.00 0.11 0.32 -0.75 4.52 4.19 1ynbB1 MET 82 HB2 0.00 0.23 0.24 -0.04 2.15 2.58 1ynbB1 MET 82 HB3 0.01 -0.09 0.06 -0.04 2.03 1.97 1ynbB1 MET 82 HG2 0.01 0.03 -0.08 -0.04 2.63 2.55 1ynbB1 MET 82 HG3 0.01 0.01 -0.56 -0.04 2.56 1.98 1ynbB1 MET 82 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1ynbB1 ASP 83 H 0.00 0.21 0.09 -0.55 8.40 8.16 1ynbB1 ASP 83 HA -0.02 0.09 0.58 -0.75 4.63 4.52 1ynbB1 ASP 83 HB2 -0.00 0.07 0.12 -0.04 2.71 2.86 1ynbB1 ASP 83 HB3 0.02 0.01 0.31 -0.04 2.70 2.99 1ynbB1 LEU 84 H -0.01 0.27 0.04 -0.55 8.37 8.11 1ynbB1 LEU 84 HA -0.13 0.05 0.52 -0.75 4.35 4.04 1ynbB1 LEU 84 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.65 1ynbB1 LEU 84 HB3 -0.08 0.01 -0.07 -0.04 1.64 1.46 1ynbB1 LEU 84 HG 0.00 0.14 -0.09 -0.04 1.64 1.65 1ynbB1 LEU 84 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.77 1ynbB1 LEU 84 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.69 1ynbB1 HIS 85 H -0.34 0.16 0.17 -0.55 8.41 7.86 1ynbB1 HIS 85 HA -0.02 0.14 0.47 -0.75 4.63 4.47 1ynbB1 HIS 85 HB2 0.00 -0.04 0.12 -0.04 3.26 3.31 1ynbB1 HIS 85 HB3 -0.03 -0.03 0.00 -0.04 3.20 3.10 1ynbB1 HIS 85 HD2 0.01 0.06 -0.05 -0.04 6.97 6.94 1ynbB1 HIS 85 HE1 0.05 0.09 -0.04 -0.04 7.75 7.80 1ynbB1 LYS 86 H 0.13 0.15 0.14 -0.55 8.42 8.29 1ynbB1 LYS 86 HA 0.03 0.12 0.34 -0.75 4.32 4.06 1ynbB1 LYS 86 HB2 0.03 0.04 0.15 -0.04 1.87 2.05 1ynbB1 LYS 86 HB3 0.06 -0.07 0.13 -0.04 1.79 1.87 1ynbB1 LYS 86 HG2 0.01 0.02 -0.20 -0.04 1.46 1.26 1ynbB1 LYS 86 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1ynbB1 LYS 86 HD2 -0.07 0.01 0.00 -0.04 1.69 1.60 1ynbB1 LYS 86 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 1ynbB1 LYS 86 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 1ynbB1 LYS 86 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1ynbB1 ILE 87 H 0.30 0.06 -0.14 -0.55 8.25 7.92 1ynbB1 ILE 87 HA 0.10 0.11 0.36 -0.75 4.18 4.00 1ynbB1 ILE 87 HB 0.41 -0.06 0.04 -0.04 1.89 2.24 1ynbB1 ILE 87 HG12 0.08 0.06 0.02 -0.04 1.49 1.61 1ynbB1 ILE 87 HG13 0.09 -0.10 0.06 -0.04 1.21 1.22 1ynbB1 ILE 87 HG23 0.21 0.02 -0.11 -0.04 0.93 1.01 1ynbB1 ILE 87 HD13 -0.01 0.02 0.00 -0.04 0.88 0.85 1ynbB1 ALA 88 H -0.00 0.05 -0.25 -0.55 8.40 7.65 1ynbB1 ALA 88 HA 0.10 0.05 0.37 -0.75 4.34 4.11 1ynbB1 ALA 88 HB3 -0.40 0.02 0.04 -0.04 1.41 1.03 1ynbB1 ARG 89 H -0.03 0.47 -0.28 -0.55 8.46 8.07 1ynbB1 ARG 89 HA -0.02 0.14 0.41 -0.75 4.34 4.11 1ynbB1 ARG 89 HB2 -0.01 0.05 0.02 -0.04 1.90 1.92 1ynbB1 ARG 89 HB3 -0.03 -0.01 -0.02 -0.04 1.80 1.70 1ynbB1 ARG 89 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.61 1ynbB1 ARG 89 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 1ynbB1 ARG 89 HD2 0.00 -0.07 -0.02 -0.04 3.22 3.09 1ynbB1 ARG 89 HD3 -0.02 0.16 -0.24 -0.04 3.22 3.08 1ynbB1 ARG 90 H -0.06 0.38 -0.65 -0.55 8.46 7.58 1ynbB1 ARG 90 HA -0.18 0.05 0.50 -0.75 4.34 3.95 1ynbB1 ARG 90 HB2 -0.23 -0.06 0.10 -0.04 1.90 1.67 1ynbB1 ARG 90 HB3 -0.43 0.25 0.17 -0.04 1.80 1.75 1ynbB1 ARG 90 HG2 -1.87 -0.01 -0.31 -0.04 1.67 -0.55 1ynbB1 ARG 90 HG3 -0.49 -0.03 0.05 -0.04 1.67 1.17 1ynbB1 ARG 90 HD2 -0.23 -0.02 0.01 -0.04 3.22 2.94 1ynbB1 ARG 90 HD3 -0.45 -0.02 -0.01 -0.04 3.22 2.70 1ynbB1 TYR 91 H 0.05 0.35 -0.03 -0.55 8.29 8.10 1ynbB1 TYR 91 HA -0.00 0.19 0.92 -0.75 4.56 4.92 1ynbB1 TYR 91 HB2 -0.01 0.01 0.01 -0.04 3.06 3.03 1ynbB1 TYR 91 HB3 -0.00 -0.04 0.13 -0.04 2.98 3.03 1ynbB1 TYR 91 HD2 0.00 0.03 0.01 -0.04 7.15 7.15 1ynbB1 TYR 91 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.78 1ynbB1 VAL 92 H 0.04 0.35 0.00 -0.55 8.24 8.07 1ynbB1 VAL 92 HA 0.04 0.18 1.13 -0.75 4.13 4.73 1ynbB1 VAL 92 HB -0.00 -0.01 -0.09 -0.04 2.12 1.98 1ynbB1 VAL 92 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.66 1ynbB1 VAL 92 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 1ynbB1 SER 93 H 0.02 0.21 0.14 -0.55 8.46 8.28 1ynbB1 SER 93 HA 0.00 0.17 0.89 -0.75 4.49 4.80 1ynbB1 SER 93 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 1ynbB1 SER 93 HB3 0.00 0.06 -0.05 -0.04 3.93 3.90 1ynbB1 CYS 94 H 0.00 0.21 0.16 -0.55 8.50 8.33 1ynbB1 CYS 94 HA 0.01 0.22 1.00 -0.75 4.58 5.06 1ynbB1 CYS 94 HB2 0.03 0.13 -0.14 -0.04 2.97 2.95 1ynbB1 CYS 94 HB3 0.02 0.01 0.05 -0.04 2.97 3.01 1ynbB1 ASP 95 H 0.01 0.27 0.08 -0.55 8.40 8.20 1ynbB1 ASP 95 HA -0.02 0.14 0.70 -0.75 4.63 4.71 1ynbB1 ASP 95 HB2 0.00 0.12 0.10 -0.04 2.71 2.89 1ynbB1 ASP 95 HB3 0.01 0.06 0.23 -0.04 2.70 2.96 1ynbB1 GLU 96 H -0.06 0.47 -0.04 -0.55 8.60 8.42 1ynbB1 GLU 96 HA -0.20 0.08 0.35 -0.75 4.29 3.76 1ynbB1 GLU 96 HB2 -0.21 0.09 0.07 -0.04 2.09 1.99 1ynbB1 GLU 96 HB3 -0.16 -0.01 0.12 -0.04 1.99 1.91 1ynbB1 GLU 96 HG2 -0.46 -0.03 -0.21 -0.04 2.34 1.60 1ynbB1 GLU 96 HG3 -1.83 -0.02 0.01 -0.04 2.34 0.45 1ynbB1 GLU 97 H -0.07 0.14 -0.07 -0.55 8.60 8.06 1ynbB1 GLU 97 HA -0.04 0.10 0.37 -0.75 4.29 3.97 1ynbB1 GLU 97 HB2 -0.03 0.01 0.11 -0.04 2.09 2.14 1ynbB1 GLU 97 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 1ynbB1 GLU 97 HG2 -0.02 0.02 -0.05 -0.04 2.34 2.26 1ynbB1 GLU 97 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 1ynbB1 GLY 98 H -0.02 0.03 -0.33 -0.55 8.43 7.57 1ynbB1 GLY 98 HA2 0.00 0.06 0.37 -0.51 4.01 3.94 1ynbB1 GLY 98 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 1ynbB1 ALA 99 H 0.01 0.51 -0.08 -0.55 8.40 8.30 1ynbB1 ALA 99 HA 0.07 0.03 0.37 -0.75 4.34 4.05 1ynbB1 ALA 99 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 1ynbB1 ARG 100 H 0.02 0.70 -0.07 -0.55 8.46 8.56 1ynbB1 ARG 100 HA 0.16 -0.03 0.36 -0.75 4.34 4.08 1ynbB1 ARG 100 HB2 0.06 -0.04 0.09 -0.04 1.90 1.97 1ynbB1 ARG 100 HB3 0.02 0.07 0.14 -0.04 1.80 1.98 1ynbB1 ARG 100 HG2 0.05 0.03 -0.27 -0.04 1.67 1.43 1ynbB1 ARG 100 HG3 0.15 -0.04 0.01 -0.04 1.67 1.75 1ynbB1 ARG 100 HD2 0.10 -0.01 -0.03 -0.04 3.22 3.24 1ynbB1 ARG 100 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1ynbB1 GLU 101 H 0.02 0.59 -0.19 -0.55 8.60 8.48 1ynbB1 GLU 101 HA -0.02 0.02 0.36 -0.75 4.29 3.90 1ynbB1 GLU 101 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1ynbB1 GLU 101 HB3 0.01 0.10 0.20 -0.04 1.99 2.26 1ynbB1 GLU 101 HG2 -0.01 0.02 -0.37 -0.04 2.34 1.94 1ynbB1 GLU 101 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.23 1ynbB1 GLU 102 H 0.04 0.55 0.01 -0.55 8.60 8.65 1ynbB1 GLU 102 HA 0.04 0.01 0.42 -0.75 4.29 4.01 1ynbB1 GLU 102 HB2 0.07 0.07 0.09 -0.04 2.09 2.28 1ynbB1 GLU 102 HB3 0.06 -0.04 0.05 -0.04 1.99 2.02 1ynbB1 GLU 102 HG2 0.03 -0.07 0.06 -0.04 2.34 2.32 1ynbB1 GLU 102 HG3 0.04 0.33 0.08 -0.04 2.34 2.74 1ynbB1 GLN 103 H 0.11 0.60 -0.20 -0.55 8.47 8.44 1ynbB1 GLN 103 HA 0.23 0.00 0.40 -0.75 4.36 4.24 1ynbB1 GLN 103 HB2 0.20 0.02 0.08 -0.04 2.15 2.41 1ynbB1 GLN 103 HB3 0.22 0.06 0.11 -0.04 2.02 2.37 1ynbB1 GLN 103 HG2 0.57 -0.01 -0.17 -0.04 2.40 2.75 1ynbB1 GLN 103 HG3 0.34 -0.02 0.01 -0.04 2.39 2.67 1ynbB1 GLN 103 HE21 0.12 0.49 -0.11 -0.04 6.97 7.43 1ynbB1 GLN 103 HE22 0.15 -0.02 -0.08 -0.04 7.69 7.71 1ynbB1 LEU 104 H 0.05 0.61 -0.18 -0.55 8.37 8.30 1ynbB1 LEU 104 HA -0.19 0.11 0.80 -0.75 4.35 4.32 1ynbB1 LEU 104 HB2 -0.12 0.13 0.09 -0.04 1.64 1.70 1ynbB1 LEU 104 HB3 -0.40 -0.11 0.15 -0.04 1.64 1.24 1ynbB1 LEU 104 HG 0.17 0.02 -0.05 -0.04 1.64 1.74 1ynbB1 LEU 104 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.88 1ynbB1 LEU 104 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.92 1ynbB1 SER 105 H 0.02 0.37 -0.45 -0.55 8.46 7.85 1ynbB1 SER 105 HA -0.11 0.07 0.33 -0.75 4.49 4.03 1ynbB1 SER 105 HB2 0.02 -0.07 0.03 -0.04 3.95 3.89 1ynbB1 SER 105 HB3 0.02 0.04 0.15 -0.04 3.93 4.10 1ynbB1 TRP 106 H 0.13 0.13 -0.38 -0.55 7.97 7.30 1ynbB1 TRP 106 HA -0.03 0.01 0.28 -0.75 4.62 4.13 1ynbB1 TRP 106 HB2 -0.04 -0.10 -0.06 -0.04 3.23 3.00 1ynbB1 TRP 106 HB3 -0.02 -0.03 -0.06 -0.04 3.23 3.07 1ynbB1 TRP 106 HD1 -0.15 0.16 0.03 -0.04 7.22 7.23 1ynbB1 TRP 106 HE1 -1.65 0.05 0.01 -0.04 10.20 8.57 1ynbB1 TRP 106 HE3 -0.06 -0.03 -0.27 -0.04 7.59 7.18 1ynbB1 TRP 106 HZ2 -0.49 0.00 -0.04 -0.04 7.44 6.87 1ynbB1 TRP 106 HZ3 -0.04 -0.04 -0.05 -0.04 7.13 6.96 1ynbB1 TRP 106 HH2 -0.01 -0.02 -0.03 -0.04 7.19 7.08 1ynbB1 MET 107 H -1.12 0.58 -0.41 -0.55 8.47 6.98 1ynbB1 MET 107 HA -0.71 -0.05 0.50 -0.75 4.52 3.51 1ynbB1 MET 107 HB2 -0.74 0.19 -0.03 -0.04 2.15 1.54 1ynbB1 MET 107 HB3 -0.60 -0.05 -0.28 -0.04 2.03 1.05 1ynbB1 MET 107 HG2 -2.10 -0.05 -0.04 -0.04 2.63 0.40 1ynbB1 MET 107 HG3 -2.68 0.00 -0.01 -0.04 2.56 -0.17 1ynbB1 MET 107 HE3 -0.32 0.03 0.04 -0.04 2.10 1.81 1ynbB1 GLU 108 H -0.18 0.05 0.16 -0.55 8.60 8.08 1ynbB1 GLU 108 HA -0.10 0.12 0.45 -0.75 4.29 4.01 1ynbB1 GLU 108 HB2 -0.08 -0.09 0.19 -0.04 2.09 2.06 1ynbB1 GLU 108 HB3 -0.06 -0.01 0.04 -0.04 1.99 1.92 1ynbB1 GLU 108 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.31 1ynbB1 GLU 108 HG3 -0.02 0.08 0.05 -0.04 2.34 2.40 1ynbB1 SER 109 H -0.18 0.12 0.01 -0.55 8.46 7.87 1ynbB1 SER 109 HA -0.15 0.19 0.73 -0.75 4.49 4.50 1ynbB1 SER 109 HB2 -0.12 0.04 -0.04 -0.04 3.95 3.79 1ynbB1 SER 109 HB3 -0.10 0.04 -0.13 -0.04 3.93 3.70 1ynbB1 LYS 110 H -0.20 0.17 0.05 -0.55 8.42 7.89 1ynbB1 LYS 110 HA -0.31 0.15 0.78 -0.75 4.32 4.19 1ynbB1 LYS 110 HB2 -0.25 0.09 0.01 -0.04 1.87 1.68 1ynbB1 LYS 110 HB3 -0.29 0.03 0.02 -0.04 1.79 1.50 1ynbB1 LYS 110 HG2 -0.18 -0.06 0.09 -0.04 1.46 1.27 1ynbB1 LYS 110 HG3 -0.15 0.00 -0.00 -0.04 1.46 1.26 1ynbB1 LYS 110 HD2 -0.11 -0.01 -0.05 -0.04 1.69 1.48 1ynbB1 LYS 110 HD3 -0.19 0.08 -0.05 -0.04 1.68 1.48 1ynbB1 LYS 110 HE2 -0.11 0.02 -0.02 -0.04 2.99 2.84 1ynbB1 LYS 110 HE3 -0.08 -0.05 -0.03 -0.04 2.99 2.79 1ynbB1 PRO 111 HA -0.33 0.03 0.44 -0.51 4.44 4.07 1ynbB1 PRO 111 HB2 -1.41 0.02 -0.08 -0.04 2.28 0.77 1ynbB1 PRO 111 HB3 -0.53 -0.06 0.07 -0.04 2.02 1.45 1ynbB1 PRO 111 HG2 -0.29 0.04 0.04 -0.04 2.03 1.78 1ynbB1 PRO 111 HG3 -0.25 0.06 0.04 -0.04 2.03 1.84 1ynbB1 PRO 111 HD2 -0.45 0.10 0.16 -0.04 3.68 3.46 1ynbB1 PRO 111 HD3 -0.32 0.24 0.28 -0.04 3.65 3.81 1ynbB1 ASP 112 H -0.33 0.06 0.13 -0.55 8.40 7.71 1ynbB1 ASP 112 HA -0.17 0.20 0.46 -0.75 4.63 4.37 1ynbB1 ASP 112 HB2 -0.05 -0.17 0.12 -0.04 2.71 2.58 1ynbB1 ASP 112 HB3 -0.10 0.14 0.15 -0.04 2.70 2.84 1ynbB1 PHE 113 H -0.01 0.10 0.08 -0.55 8.34 7.96 1ynbB1 PHE 113 HA 0.01 -0.00 0.28 -0.75 4.62 4.16 1ynbB1 PHE 113 HB2 0.01 0.39 0.14 -0.04 3.15 3.65 1ynbB1 PHE 113 HB3 0.03 -0.06 0.08 -0.04 3.06 3.07 1ynbB1 PHE 113 HD2 -0.00 -0.00 -0.08 -0.04 7.28 7.16 1ynbB1 PHE 113 HE2 -0.19 0.02 -0.07 -0.04 7.38 7.10 1ynbB1 PHE 113 HZ -0.17 0.03 -0.11 -0.04 7.32 7.02 1ynbB1 SER 114 H 0.05 0.10 -0.65 -0.55 8.46 7.42 1ynbB1 SER 114 HA 0.06 0.13 0.40 -0.75 4.49 4.33 1ynbB1 SER 114 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 1ynbB1 SER 114 HB3 0.02 0.03 -0.02 -0.04 3.93 3.92 1ynbB1 ASP 115 H 0.07 0.00 -0.37 -0.55 8.40 7.56 1ynbB1 ASP 115 HA 0.02 0.21 0.55 -0.75 4.63 4.66 1ynbB1 ASP 115 HB2 0.05 0.06 0.10 -0.04 2.71 2.88 1ynbB1 ASP 115 HB3 0.03 0.04 0.04 -0.04 2.70 2.77 1ynbB1 VAL 116 H 0.10 0.48 -0.33 -0.55 8.24 7.94 1ynbB1 VAL 116 HA 0.17 0.21 0.89 -0.75 4.13 4.64 1ynbB1 VAL 116 HB 0.17 -0.06 0.15 -0.04 2.12 2.33 1ynbB1 VAL 116 HG13 0.15 -0.01 -0.16 -0.04 0.97 0.91 1ynbB1 VAL 116 HG23 0.08 0.02 -0.14 -0.04 0.95 0.87 1ynbB1 GLU 117 H 0.03 0.28 -0.20 -0.55 8.60 8.17 1ynbB1 GLU 117 HA -0.00 0.08 0.38 -0.75 4.29 4.00 1ynbB1 GLU 117 HB2 0.03 0.13 0.21 -0.04 2.09 2.43 1ynbB1 GLU 117 HB3 -0.01 0.01 0.03 -0.04 1.99 1.97 1ynbB1 GLU 117 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 1ynbB1 GLU 117 HG3 0.05 0.02 0.05 -0.04 2.34 2.42 1ynbB1 VAL 118 H -0.14 0.16 -0.32 -0.55 8.24 7.39 1ynbB1 VAL 118 HA -0.10 0.12 0.48 -0.75 4.13 3.88 1ynbB1 VAL 118 HB -0.18 0.08 0.04 -0.04 2.12 2.02 1ynbB1 VAL 118 HG13 -0.68 0.02 -0.10 -0.04 0.97 0.17 1ynbB1 VAL 118 HG23 -0.16 0.00 -0.04 -0.04 0.95 0.71 1ynbB1 TYR 119 H -0.26 0.19 -0.20 -0.55 8.29 7.46 1ynbB1 TYR 119 HA -0.03 -0.00 0.46 -0.75 4.56 4.24 1ynbB1 TYR 119 HB2 -0.04 0.12 0.13 -0.04 3.06 3.24 1ynbB1 TYR 119 HB3 -0.04 0.05 0.06 -0.04 2.98 3.02 1ynbB1 TYR 119 HD2 -0.02 -0.03 0.02 -0.04 7.15 7.07 1ynbB1 TYR 119 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.80 1ynbB1 VAL 120 H 0.00 0.46 -0.17 -0.55 8.24 7.99 1ynbB1 VAL 120 HA -0.08 0.07 0.45 -0.75 4.13 3.82 1ynbB1 VAL 120 HB -0.15 0.09 0.10 -0.04 2.12 2.12 1ynbB1 VAL 120 HG13 -0.50 0.00 -0.12 -0.04 0.97 0.31 1ynbB1 VAL 120 HG23 -0.07 0.08 -0.07 -0.04 0.95 0.84 1ynbB1 SER 121 H -0.08 0.58 -0.08 -0.55 8.46 8.34 1ynbB1 SER 121 HA -0.04 0.05 0.43 -0.75 4.49 4.17 1ynbB1 SER 121 HB2 -0.02 0.06 0.15 -0.04 3.95 4.10 1ynbB1 SER 121 HB3 -0.04 0.02 0.21 -0.04 3.93 4.09 1ynbB1 ASP 122 H -0.01 0.53 -0.11 -0.55 8.40 8.25 1ynbB1 ASP 122 HA 0.01 0.08 0.50 -0.75 4.63 4.47 1ynbB1 ASP 122 HB2 0.04 0.14 0.19 -0.04 2.71 3.04 1ynbB1 ASP 122 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.65 1ynbB1 ALA 123 H 0.02 0.55 -0.20 -0.55 8.40 8.22 1ynbB1 ALA 123 HA 0.04 -0.02 0.41 -0.75 4.34 4.01 1ynbB1 ALA 123 HB3 -0.02 0.06 0.12 -0.04 1.41 1.53 1ynbB1 ASP 124 H 0.02 0.57 -0.19 -0.55 8.40 8.25 1ynbB1 ASP 124 HA 0.17 -0.00 0.42 -0.75 4.63 4.47 1ynbB1 ASP 124 HB2 0.15 0.04 0.12 -0.04 2.71 2.98 1ynbB1 ASP 124 HB3 0.13 0.18 0.21 -0.04 2.70 3.17 1ynbB1 LYS 125 H 0.09 0.43 -0.11 -0.55 8.42 8.27 1ynbB1 LYS 125 HA 0.12 0.04 0.41 -0.75 4.32 4.13 1ynbB1 LYS 125 HB2 0.03 0.04 0.12 -0.04 1.87 2.01 1ynbB1 LYS 125 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 1ynbB1 LYS 125 HG2 0.05 -0.03 0.04 -0.04 1.46 1.48 1ynbB1 LYS 125 HG3 0.06 0.13 0.13 -0.04 1.46 1.74 1ynbB1 LYS 125 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.66 1ynbB1 LYS 125 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.61 1ynbB1 LYS 125 HE2 0.02 -0.05 0.03 -0.04 2.99 2.96 1ynbB1 LYS 125 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1ynbB1 LEU 126 H 0.10 0.62 -0.14 -0.55 8.37 8.40 1ynbB1 LEU 126 HA 0.20 0.06 0.52 -0.75 4.35 4.37 1ynbB1 LEU 126 HB2 0.12 0.12 0.11 -0.04 1.64 1.95 1ynbB1 LEU 126 HB3 0.14 0.05 0.02 -0.04 1.64 1.80 1ynbB1 LEU 126 HG 0.44 -0.00 -0.08 -0.04 1.64 1.96 1ynbB1 LEU 126 HD13 0.29 -0.01 -0.01 -0.04 0.93 1.17 1ynbB1 LEU 126 HD23 0.15 -0.03 -0.03 -0.04 0.89 0.93 1ynbB1 GLU 127 H 0.15 0.65 -0.14 -0.55 8.60 8.72 1ynbB1 GLU 127 HA 0.13 0.00 0.43 -0.75 4.29 4.10 1ynbB1 GLU 127 HB2 0.04 0.16 0.16 -0.04 2.09 2.41 1ynbB1 GLU 127 HB3 0.30 0.06 0.11 -0.04 1.99 2.43 1ynbB1 GLU 127 HG2 -0.00 -0.04 -0.06 -0.04 2.34 2.19 1ynbB1 GLU 127 HG3 -0.06 0.09 0.04 -0.04 2.34 2.37 1ynbB1 LEU 128 H 0.26 0.49 -0.14 -0.55 8.37 8.44 1ynbB1 LEU 128 HA 0.30 -0.05 0.46 -0.75 4.35 4.31 1ynbB1 LEU 128 HB2 0.12 -0.05 0.11 -0.04 1.64 1.78 1ynbB1 LEU 128 HB3 0.17 0.17 0.17 -0.04 1.64 2.11 1ynbB1 LEU 128 HG 0.25 0.19 -0.26 -0.04 1.64 1.77 1ynbB1 LEU 128 HD13 -0.07 -0.05 0.01 -0.04 0.93 0.78 1ynbB1 LEU 128 HD23 0.12 -0.02 0.02 -0.04 0.89 0.98 1ynbB1 ALA 129 H 0.23 0.47 -0.17 -0.55 8.40 8.39 1ynbB1 ALA 129 HA 0.24 0.06 0.40 -0.75 4.34 4.29 1ynbB1 ALA 129 HB3 0.25 0.03 0.14 -0.04 1.41 1.80 1ynbB1 PHE 130 H 0.42 0.61 -0.14 -0.55 8.34 8.68 1ynbB1 PHE 130 HA 0.07 0.03 0.44 -0.75 4.62 4.41 1ynbB1 PHE 130 HB2 0.07 0.13 0.21 -0.04 3.15 3.52 1ynbB1 PHE 130 HB3 0.03 -0.05 -0.05 -0.04 3.06 2.96 1ynbB1 PHE 130 HD2 0.06 0.15 0.01 -0.04 7.28 7.46 1ynbB1 PHE 130 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.31 1ynbB1 PHE 130 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 1ynbB1 GLN 131 H 0.24 0.61 -0.15 -0.55 8.47 8.62 1ynbB1 GLN 131 HA -0.17 -0.01 0.39 -0.75 4.36 3.81 1ynbB1 GLN 131 HB2 0.07 0.03 0.10 -0.04 2.15 2.31 1ynbB1 GLN 131 HB3 0.27 0.09 0.12 -0.04 2.02 2.47 1ynbB1 GLN 131 HG2 -0.18 -0.06 0.01 -0.04 2.40 2.13 1ynbB1 GLN 131 HG3 -1.19 -0.01 -0.04 -0.04 2.39 1.11 1ynbB1 GLN 131 HE21 -0.95 0.04 0.01 -0.04 6.97 6.02 1ynbB1 GLN 131 HE22 -2.30 -0.06 0.10 -0.04 7.69 5.39 1ynbB1 GLY 132 H 0.25 0.57 -0.29 -0.55 8.43 8.42 1ynbB1 GLY 132 HA2 0.33 -0.04 0.35 -0.51 4.01 4.14 1ynbB1 GLY 132 HA3 0.35 0.09 0.19 -0.51 4.01 4.14 1ynbB1 VAL 133 H 0.07 0.57 -0.15 -0.55 8.24 8.18 1ynbB1 VAL 133 HA 0.04 0.02 0.41 -0.75 4.13 3.85 1ynbB1 VAL 133 HB -0.05 0.12 0.14 -0.04 2.12 2.29 1ynbB1 VAL 133 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.69 1ynbB1 VAL 133 HG23 -0.06 0.03 0.01 -0.04 0.95 0.89 1ynbB1 GLU 134 H -0.02 0.51 -0.22 -0.55 8.60 8.33 1ynbB1 GLU 134 HA 0.03 0.03 0.39 -0.75 4.29 3.98 1ynbB1 GLU 134 HB2 -0.23 0.03 0.16 -0.04 2.09 2.01 1ynbB1 GLU 134 HB3 -0.07 -0.06 0.02 -0.04 1.99 1.83 1ynbB1 GLU 134 HG2 0.11 -0.04 0.03 -0.04 2.34 2.40 1ynbB1 GLU 134 HG3 0.07 0.07 0.04 -0.04 2.34 2.49 1ynbB1 TYR 135 H -0.15 0.71 -0.08 -0.55 8.29 8.23 1ynbB1 TYR 135 HA -0.11 0.03 0.50 -0.75 4.56 4.23 1ynbB1 TYR 135 HB2 -0.37 0.14 0.14 -0.04 3.06 2.92 1ynbB1 TYR 135 HB3 -0.21 -0.09 0.07 -0.04 2.98 2.71 1ynbB1 TYR 135 HD2 -1.40 0.02 -0.03 -0.04 7.15 5.69 1ynbB1 TYR 135 HE2 -1.27 -0.02 0.01 -0.04 6.85 5.53 1ynbB1 SER 136 H 0.09 0.47 -0.47 -0.55 8.46 8.01 1ynbB1 SER 136 HA 0.12 0.19 0.27 -0.75 4.49 4.33 1ynbB1 SER 136 HB2 0.08 -0.05 0.12 -0.04 3.95 4.06 1ynbB1 SER 136 HB3 0.10 0.11 0.06 -0.04 3.93 4.16 1ynbB1 GLN 137 H 0.07 0.35 -0.52 -0.55 8.47 7.83 1ynbB1 GLN 137 HA 0.04 0.05 0.36 -0.75 4.36 4.06 1ynbB1 GLN 137 HB2 0.07 0.02 -0.01 -0.04 2.15 2.19 1ynbB1 GLN 137 HB3 0.05 -0.06 0.08 -0.04 2.02 2.05 1ynbB1 GLN 137 HG2 0.05 0.23 0.11 -0.04 2.40 2.75 1ynbB1 GLN 137 HG3 0.05 -0.09 0.05 -0.04 2.39 2.36 1ynbB1 GLN 137 HE21 0.01 0.02 -0.03 -0.04 6.97 6.94 1ynbB1 GLN 137 HE22 0.03 0.33 0.02 -0.04 7.69 8.03 1ynbB1 GLN 138 H 0.07 0.42 -0.36 -0.55 8.47 8.06 1ynbB1 GLN 138 HA 0.03 0.10 0.73 -0.75 4.36 4.47 1ynbB1 GLN 138 HB2 0.02 0.17 0.20 -0.04 2.15 2.49 1ynbB1 GLN 138 HB3 -0.02 -0.05 -0.08 -0.04 2.02 1.83 1ynbB1 GLN 138 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 1ynbB1 GLN 138 HG3 0.05 -0.00 -0.05 -0.04 2.39 2.35 1ynbB1 GLN 138 HE21 0.14 -0.05 -0.02 -0.04 6.97 7.00 1ynbB1 GLN 138 HE22 0.13 0.04 -0.03 -0.04 7.69 7.79 1ynbB1 VAL 139 H 0.06 0.62 0.09 -0.55 8.24 8.47 1ynbB1 VAL 139 HA 0.06 0.13 0.85 -0.75 4.13 4.42 1ynbB1 VAL 139 HB 0.09 -0.06 0.11 -0.04 2.12 2.22 1ynbB1 VAL 139 HG13 0.13 -0.03 -0.01 -0.04 0.97 1.02 1ynbB1 VAL 139 HG23 0.01 0.03 -0.21 -0.04 0.95 0.73 1ynbB1 SER 140 H 0.09 0.20 0.08 -0.55 8.46 8.28 1ynbB1 SER 140 HA 0.09 0.25 0.43 -0.75 4.49 4.50 1ynbB1 SER 140 HB2 0.10 -0.07 0.15 -0.04 3.95 4.09 1ynbB1 SER 140 HB3 0.09 0.00 0.01 -0.04 3.93 3.99 1ynbB1 TYR 141 H 0.25 0.11 -0.16 -0.55 8.29 7.94 1ynbB1 TYR 141 HA 0.09 0.06 0.36 -0.75 4.56 4.32 1ynbB1 TYR 141 HB2 0.07 0.01 0.09 -0.04 3.06 3.19 1ynbB1 TYR 141 HB3 0.12 0.05 -0.03 -0.04 2.98 3.09 1ynbB1 TYR 141 HD2 0.10 0.02 -0.07 -0.04 7.15 7.16 1ynbB1 TYR 141 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.75 1ynbB1 ALA 142 H 0.26 0.61 -0.36 -0.55 8.40 8.36 1ynbB1 ALA 142 HA 0.65 -0.04 0.40 -0.75 4.34 4.60 1ynbB1 ALA 142 HB3 0.30 0.02 -0.05 -0.04 1.41 1.64 1ynbB1 ILE 143 H 0.12 0.49 -0.34 -0.55 8.25 7.97 1ynbB1 ILE 143 HA 0.13 0.06 0.22 -0.75 4.18 3.85 1ynbB1 ILE 143 HB 0.06 0.11 0.12 -0.04 1.89 2.13 1ynbB1 ILE 143 HG12 0.01 0.02 -0.01 -0.04 1.49 1.48 1ynbB1 ILE 143 HG13 0.03 -0.08 -0.01 -0.04 1.21 1.11 1ynbB1 ILE 143 HG23 -0.01 0.00 -0.09 -0.04 0.93 0.79 1ynbB1 ILE 143 HD13 0.03 0.01 -0.04 -0.04 0.88 0.85 1ynbB1 ARG 144 H -0.12 0.54 -0.36 -0.55 8.46 7.97 1ynbB1 ARG 144 HA -0.15 0.03 0.38 -0.75 4.34 3.84 1ynbB1 ARG 144 HB2 -0.72 0.29 0.16 -0.04 1.90 1.59 1ynbB1 ARG 144 HB3 -0.49 -0.03 -0.11 -0.04 1.80 1.13 1ynbB1 ARG 144 HG2 -1.18 -0.02 0.03 -0.04 1.67 0.46 1ynbB1 ARG 144 HG3 -0.33 -0.02 0.03 -0.04 1.67 1.31 1ynbB1 ARG 144 HD2 -0.22 -0.02 -0.04 -0.04 3.22 2.90 1ynbB1 ARG 144 HD3 -0.52 0.05 0.05 -0.04 3.22 2.76 1ynbB1 PHE 145 H 0.37 0.37 -0.21 -0.55 8.34 8.32 1ynbB1 PHE 145 HA -0.00 0.06 0.46 -0.75 4.62 4.39 1ynbB1 PHE 145 HB2 0.30 0.15 0.05 -0.04 3.15 3.60 1ynbB1 PHE 145 HB3 0.05 -0.06 0.03 -0.04 3.06 3.04 1ynbB1 PHE 145 HD2 0.00 0.08 0.06 -0.04 7.28 7.38 1ynbB1 PHE 145 HE2 -0.06 -0.06 -0.04 -0.04 7.38 7.18 1ynbB1 PHE 145 HZ -0.17 0.09 -0.07 -0.04 7.32 7.13 1ynbB1 ALA 146 H 0.18 0.38 -0.62 -0.55 8.40 7.80 1ynbB1 ALA 146 HA 0.22 0.08 0.85 -0.75 4.34 4.74 1ynbB1 ALA 146 HB3 0.15 0.02 0.09 -0.04 1.41 1.63 1ynbB1 GLU 147 H 0.07 0.35 -0.19 -0.55 8.60 8.28 1ynbB1 GLU 147 HA 0.15 0.09 0.87 -0.75 4.29 4.65 1ynbB1 GLU 147 HB2 -0.01 0.08 0.12 -0.04 2.09 2.23 1ynbB1 GLU 147 HB3 0.02 -0.08 0.04 -0.04 1.99 1.93 1ynbB1 GLU 147 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.27 1ynbB1 GLU 147 HG3 0.03 0.28 -0.08 -0.04 2.34 2.53 1ynbB1 ASN 148 H 0.11 0.12 0.12 -0.55 8.53 8.33 1ynbB1 ASN 148 HA 0.04 0.00 0.28 -0.75 4.76 4.33 1ynbB1 ASN 148 HB2 -0.01 0.20 0.02 -0.04 2.88 3.05 1ynbB1 ASN 148 HB3 -0.00 -0.04 0.12 -0.04 2.79 2.83 1ynbB1 ASN 148 HD21 -0.01 -0.02 -0.08 -0.04 7.03 6.88 1ynbB1 ASN 148 HD22 -0.02 0.08 -0.15 -0.04 7.74 7.60 1ynbB1 VAL 149 H -0.04 0.09 -0.21 -0.55 8.24 7.53 1ynbB1 VAL 149 HA -0.09 0.15 0.59 -0.75 4.13 4.03 1ynbB1 VAL 149 HB -0.91 -0.05 -0.04 -0.04 2.12 1.08 1ynbB1 VAL 149 HG13 -0.18 -0.02 -0.27 -0.04 0.97 0.46 1ynbB1 VAL 149 HG23 0.01 0.03 -0.33 -0.04 0.95 0.62 1ynbB1 GLU 150 H -0.07 0.20 0.09 -0.55 8.60 8.27 1ynbB1 GLU 150 HA -0.07 0.13 0.68 -0.75 4.29 4.28 1ynbB1 GLU 150 HB2 -0.03 -0.04 0.18 -0.04 2.09 2.16 1ynbB1 GLU 150 HB3 -0.03 0.01 0.00 -0.04 1.99 1.94 1ynbB1 GLU 150 HG2 -0.03 0.11 -0.00 -0.04 2.34 2.37 1ynbB1 GLU 150 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 1ynbB1 LEU 151 H -0.09 0.26 0.08 -0.55 8.37 8.08 1ynbB1 LEU 151 HA -0.04 0.13 0.77 -0.75 4.35 4.46 1ynbB1 LEU 151 HB2 -0.05 0.06 -0.09 -0.04 1.64 1.52 1ynbB1 LEU 151 HB3 -0.02 -0.18 -0.02 -0.04 1.64 1.38 1ynbB1 LEU 151 HG -0.25 0.03 -0.42 -0.04 1.64 0.97 1ynbB1 LEU 151 HD13 -0.11 -0.01 -0.26 -0.04 0.93 0.51 1ynbB1 LEU 151 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.73 1ynbB1 LYS 152 H -0.02 -0.01 0.15 -0.55 8.42 7.99 1ynbB1 LYS 152 HA -0.02 0.28 0.88 -0.75 4.32 4.71 1ynbB1 LYS 152 HB2 -0.05 -0.07 0.10 -0.04 1.87 1.82 1ynbB1 LYS 152 HB3 -0.04 0.01 0.00 -0.04 1.79 1.72 1ynbB1 LYS 152 HG2 -0.02 0.08 -0.11 -0.04 1.46 1.37 1ynbB1 LYS 152 HG3 -0.03 0.01 -0.22 -0.04 1.46 1.18 1ynbB1 LYS 152 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.57 1ynbB1 LYS 152 HD3 -0.02 0.05 -0.05 -0.04 1.68 1.62 1ynbB1 LYS 152 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.94 1ynbB1 LYS 152 HE3 -0.06 -0.07 0.05 -0.04 2.99 2.87 1ynbB1 THR 153 H -0.01 -0.03 0.13 -0.55 8.28 7.83 1ynbB1 THR 153 HA -0.00 0.28 0.68 -0.75 4.39 4.60 1ynbB1 THR 153 HB 0.07 0.04 0.12 -0.04 4.32 4.51 1ynbB1 THR 153 HG23 -0.08 0.03 -0.04 -0.04 1.22 1.09 1ynbB1 ASP 154 H 0.03 0.23 0.19 -0.55 8.40 8.31 1ynbB1 ASP 154 HA 0.03 0.15 0.44 -0.75 4.63 4.49 1ynbB1 ASP 154 HB2 0.03 0.01 0.13 -0.04 2.71 2.84 1ynbB1 ASP 154 HB3 0.03 0.06 0.01 -0.04 2.70 2.76 1ynbB1 ALA 155 H 0.06 0.08 -0.15 -0.55 8.40 7.84 1ynbB1 ALA 155 HA 0.04 0.16 0.42 -0.75 4.34 4.20 1ynbB1 ALA 155 HB3 0.05 0.03 -0.02 -0.04 1.41 1.43 1ynbB1 ALA 156 H 0.07 0.03 -0.31 -0.55 8.40 7.64 1ynbB1 ALA 156 HA 0.10 0.10 0.40 -0.75 4.34 4.19 1ynbB1 ALA 156 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 1ynbB1 LYS 157 H 0.06 0.47 -0.21 -0.55 8.42 8.19 1ynbB1 LYS 157 HA 0.14 0.04 0.35 -0.75 4.32 4.09 1ynbB1 LYS 157 HB2 0.05 0.06 0.11 -0.04 1.87 2.05 1ynbB1 LYS 157 HB3 0.07 0.01 -0.02 -0.04 1.79 1.82 1ynbB1 LYS 157 HG2 0.04 -0.01 -0.05 -0.04 1.46 1.40 1ynbB1 LYS 157 HG3 0.03 -0.02 -0.18 -0.04 1.46 1.25 1ynbB1 LYS 157 HD2 0.03 -0.04 -0.18 -0.04 1.69 1.46 1ynbB1 LYS 157 HD3 0.03 -0.00 -0.06 -0.04 1.68 1.60 1ynbB1 LYS 157 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1ynbB1 LYS 157 HE3 0.00 -0.02 -0.37 -0.04 2.99 2.56 1ynbB1 GLU 158 H 0.07 0.40 -0.32 -0.55 8.60 8.21 1ynbB1 GLU 158 HA 0.05 0.07 0.43 -0.75 4.29 4.09 1ynbB1 GLU 158 HB2 0.04 0.06 0.11 -0.04 2.09 2.27 1ynbB1 GLU 158 HB3 0.05 0.06 0.10 -0.04 1.99 2.15 1ynbB1 GLU 158 HG2 0.03 0.00 -0.00 -0.04 2.34 2.32 1ynbB1 GLU 158 HG3 0.03 -0.01 -0.10 -0.04 2.34 2.22 1ynbB1 ILE 159 H 0.10 0.44 -0.12 -0.55 8.25 8.12 1ynbB1 ILE 159 HA 0.10 0.04 0.42 -0.75 4.18 3.98 1ynbB1 ILE 159 HB 0.16 0.04 0.16 -0.04 1.89 2.21 1ynbB1 ILE 159 HG12 0.09 -0.01 0.02 -0.04 1.49 1.55 1ynbB1 ILE 159 HG13 0.07 0.10 0.08 -0.04 1.21 1.42 1ynbB1 ILE 159 HG23 0.30 -0.01 -0.11 -0.04 0.93 1.07 1ynbB1 ILE 159 HD13 0.06 -0.03 -0.07 -0.04 0.88 0.80 1ynbB1 TYR 160 H 0.23 0.65 -0.12 -0.55 8.29 8.50 1ynbB1 TYR 160 HA -0.00 0.01 0.41 -0.75 4.56 4.22 1ynbB1 TYR 160 HB2 0.05 -0.02 0.07 -0.04 3.06 3.12 1ynbB1 TYR 160 HB3 0.03 0.09 0.12 -0.04 2.98 3.17 1ynbB1 TYR 160 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 1ynbB1 TYR 160 HE2 0.01 0.07 0.04 -0.04 6.85 6.94 1ynbB1 ARG 161 H 0.07 0.48 -0.27 -0.55 8.46 8.19 1ynbB1 ARG 161 HA -0.20 0.01 0.37 -0.75 4.34 3.76 1ynbB1 ARG 161 HB2 0.03 0.06 0.15 -0.04 1.90 2.09 1ynbB1 ARG 161 HB3 0.00 0.10 0.17 -0.04 1.80 2.03 1ynbB1 ARG 161 HG2 -0.04 -0.01 -0.20 -0.04 1.67 1.38 1ynbB1 ARG 161 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.60 1ynbB1 ARG 161 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 1ynbB1 ARG 161 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.16 1ynbB1 VAL 162 H -0.02 0.49 -0.14 -0.55 8.24 8.02 1ynbB1 VAL 162 HA -0.05 0.03 0.51 -0.75 4.13 3.86 1ynbB1 VAL 162 HB 0.01 0.08 0.15 -0.04 2.12 2.32 1ynbB1 VAL 162 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 1ynbB1 VAL 162 HG23 0.00 0.02 0.04 -0.04 0.95 0.96 1ynbB1 LEU 163 H -0.11 0.64 -0.07 -0.55 8.37 8.29 1ynbB1 LEU 163 HA -0.22 -0.02 0.38 -0.75 4.35 3.73 1ynbB1 LEU 163 HB2 -0.49 -0.03 0.09 -0.04 1.64 1.17 1ynbB1 LEU 163 HB3 -0.30 0.15 0.21 -0.04 1.64 1.67 1ynbB1 LEU 163 HG -0.34 0.03 -0.35 -0.04 1.64 0.94 1ynbB1 LEU 163 HD13 -1.10 -0.02 -0.01 -0.04 0.93 -0.23 1ynbB1 LEU 163 HD23 -0.32 0.01 -0.19 -0.04 0.89 0.35 1ynbB1 MET 164 H -0.32 0.60 -0.17 -0.55 8.47 8.03 1ynbB1 MET 164 HA -0.18 0.05 0.55 -0.75 4.52 4.18 1ynbB1 MET 164 HB2 -0.36 0.06 0.08 -0.04 2.15 1.89 1ynbB1 MET 164 HB3 -0.21 -0.04 0.06 -0.04 2.03 1.79 1ynbB1 MET 164 HG2 -0.83 0.11 0.07 -0.04 2.63 1.95 1ynbB1 MET 164 HG3 -0.72 -0.05 0.03 -0.04 2.56 1.78 1ynbB1 MET 164 HE3 -0.02 0.01 -0.07 -0.04 2.10 1.98 1ynbB1 GLU 165 H -0.13 0.36 -0.20 -0.55 8.60 8.08 1ynbB1 GLU 165 HA -0.07 0.01 0.51 -0.75 4.29 3.99 1ynbB1 GLU 165 HB2 -0.06 -0.03 0.12 -0.04 2.09 2.07 1ynbB1 GLU 165 HB3 -0.07 0.05 0.28 -0.04 1.99 2.22 1ynbB1 GLU 165 HG2 -0.04 0.02 -0.15 -0.04 2.34 2.13 1ynbB1 GLU 165 HG3 -0.04 -0.04 0.02 -0.04 2.34 2.25 1ynbB1 ARG 166 H -0.09 0.43 -0.21 -0.55 8.46 8.04 1ynbB1 ARG 166 HA -0.05 0.12 0.58 -0.75 4.34 4.24 1ynbB1 ARG 166 HB2 -0.06 0.11 0.13 -0.04 1.90 2.04 1ynbB1 ARG 166 HB3 -0.04 -0.06 -0.02 -0.04 1.80 1.64 1ynbB1 ARG 166 HG2 -0.03 -0.03 -0.03 -0.04 1.67 1.54 1ynbB1 ARG 166 HG3 -0.04 -0.05 -0.07 -0.04 1.67 1.47 1ynbB1 ARG 166 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1ynbB1 ARG 166 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.08 1ynbB1 LYS 167 H -0.10 0.54 0.04 -0.55 8.42 8.34 1ynbB1 LYS 167 HA -0.08 -0.01 0.31 -0.75 4.32 3.78 1ynbB1 LYS 167 HB2 -0.05 0.07 -0.10 -0.04 1.87 1.76 1ynbB1 LYS 167 HB3 -0.04 -0.06 0.19 -0.04 1.79 1.84 1ynbB1 LYS 167 HG2 -0.08 -0.06 0.08 -0.04 1.46 1.37 1ynbB1 LYS 167 HG3 -0.08 0.30 -0.02 -0.04 1.46 1.63 1ynbB1 LYS 167 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 1ynbB1 LYS 167 HD3 -0.02 -0.06 0.03 -0.04 1.68 1.58 1ynbB1 LYS 167 HE2 -0.02 -0.08 0.00 -0.04 2.99 2.84 1ynbB1 LYS 167 HE3 -0.06 -0.04 0.03 -0.04 2.99 2.88 1ynbB1 ASN 168 H -0.05 0.09 -0.34 -0.55 8.53 7.68 1ynbB1 ASN 168 HA -0.05 0.19 0.84 -0.75 4.76 4.99 1ynbB1 ASN 168 HB2 -0.06 0.25 -0.14 -0.04 2.88 2.89 1ynbB1 ASN 168 HB3 -0.05 -0.07 0.01 -0.04 2.79 2.64 1ynbB1 ASN 168 HD21 -0.15 -0.01 0.00 -0.04 7.03 6.84 1ynbB1 ASN 168 HD22 -0.08 -0.01 -0.00 -0.04 7.74 7.61 1ynbB1 PRO 169 HA 0.12 0.10 0.39 -0.51 4.44 4.54 1ynbB1 PRO 169 HB2 0.16 -0.02 0.05 -0.04 2.28 2.43 1ynbB1 PRO 169 HB3 0.09 0.01 -0.01 -0.04 2.02 2.07 1ynbB1 PRO 169 HG2 0.03 0.00 0.00 -0.04 2.03 2.03 1ynbB1 PRO 169 HG3 0.04 0.13 -0.00 -0.04 2.03 2.16 1ynbB1 PRO 169 HD2 -0.03 0.17 0.12 -0.04 3.68 3.90 1ynbB1 PRO 169 HD3 -0.01 0.16 -0.21 -0.04 3.65 3.55 1ynbB1 VAL 170 H -0.20 0.12 -0.48 -0.55 8.24 7.13 1ynbB1 VAL 170 HA -1.37 -0.01 0.51 -0.75 4.13 2.50 1ynbB1 VAL 170 HB -0.49 0.04 0.12 -0.04 2.12 1.74 1ynbB1 VAL 170 HG13 -1.70 0.01 -0.06 -0.04 0.97 -0.82 1ynbB1 VAL 170 HG23 -0.38 -0.00 0.01 -0.04 0.95 0.53 1ynbB1 TRP 171 H -0.58 0.15 0.27 -0.55 7.97 7.26 1ynbB1 TRP 171 HA -0.09 0.21 0.62 -0.75 4.62 4.60 1ynbB1 TRP 171 HB2 0.10 -0.05 0.06 -0.04 3.23 3.30 1ynbB1 TRP 171 HB3 0.08 0.05 -0.01 -0.04 3.23 3.31 1ynbB1 TRP 171 HD1 0.28 0.25 0.14 -0.04 7.22 7.86 1ynbB1 TRP 171 HE1 0.28 -0.01 0.03 -0.04 10.20 10.45 1ynbB1 TRP 171 HE3 0.20 0.00 -0.35 -0.04 7.59 7.40 1ynbB1 TRP 171 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.39 1ynbB1 TRP 171 HZ3 0.14 -0.02 -0.04 -0.04 7.13 7.16 1ynbB1 TRP 171 HH2 0.03 -0.01 -0.02 -0.04 7.19 7.15 1ynbB1 TRP 172 H -1.07 0.02 -0.03 -0.55 7.97 6.34 1ynbB1 TRP 172 HA -0.10 0.11 0.70 -0.75 4.62 4.58 1ynbB1 TRP 172 HB2 -0.40 0.05 0.03 -0.04 3.23 2.86 1ynbB1 TRP 172 HB3 -1.47 -0.02 0.05 -0.04 3.23 1.75 1ynbB1 TRP 172 HD1 -0.23 0.02 -0.13 -0.04 7.22 6.84 1ynbB1 TRP 172 HE1 -0.18 0.01 -0.01 -0.04 10.20 9.98 1ynbB1 TRP 172 HE3 -2.95 -0.03 0.10 -0.04 7.59 4.67 1ynbB1 TRP 172 HZ2 -0.15 0.03 0.00 -0.04 7.44 7.27 1ynbB1 TRP 172 HZ3 -0.33 0.12 0.08 -0.04 7.13 6.96 1ynbB1 TRP 172 HH2 -0.12 0.04 -0.03 -0.04 7.19 7.05 1ynbB1 ARG 173 H 0.09 0.23 0.04 -0.55 8.46 8.27