============================================================================= 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. TYR 5 0.840 88.402 40.744 177.017 -99.200 -91.000 HIS 13 0.900 91.767 27.266 171.329 -99.200 -91.000 TRP 15 1.040 92.834 25.657 181.954 -99.200 -91.000 TRP6 15 1.020 95.119 25.296 182.419 -99.200 -91.000 TRP 19 1.040 90.573 21.353 184.247 -99.200 -91.000 TRP6 19 1.020 92.142 21.218 185.994 -99.200 -91.000 PHE 23 1.000 87.199 9.660 184.754 -99.200 -91.000 PHE 35 1.000 105.061 21.228 191.179 -99.200 -91.000 PHE 39 1.000 110.314 18.980 192.314 -99.200 -91.000 HIS 41 0.900 115.196 23.097 183.823 -99.200 -91.000 TYR 42 0.840 115.047 27.394 188.852 -99.200 -91.000 PHE 49 1.000 107.045 21.290 196.258 -99.200 -91.000 PHE 62 1.000 104.531 14.794 194.590 -99.200 -91.000 HIS 65 0.900 101.579 19.770 196.299 -99.200 -91.000 HIS 89 0.900 92.389 32.246 194.469 -99.200 -91.000 HIS 92 0.900 92.974 32.089 200.328 -99.200 -91.000 HIS 97 0.900 102.043 29.149 196.827 -99.200 -91.000 TYR 107 0.840 113.026 27.497 194.887 -99.200 -91.000 PHE 108 1.000 105.149 31.053 192.938 -99.200 -91.000 PHE 115 1.000 102.291 25.182 184.599 -99.200 -91.000 PHE 126 1.000 100.799 26.871 175.341 -99.200 -91.000 TRP 131 1.040 101.416 29.593 179.997 -99.200 -91.000 TRP6 131 1.020 99.442 28.755 180.980 -99.200 -91.000 PHE 135 1.000 102.585 30.478 185.271 -99.200 -91.000 HIS 136 0.900 106.596 35.328 182.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9fA1 ASP 5 HA -0.04 -0.04 0.13 -0.75 4.63 3.93 1x9fA1 ASP 5 HB2 -0.03 0.01 0.10 -0.04 2.71 2.75 1x9fA1 ASP 5 HB3 -0.02 -0.02 0.05 -0.04 2.70 2.67 1x9fA1 CYS 6 H -0.02 0.15 0.10 -0.55 8.50 8.19 1x9fA1 CYS 6 HA -0.03 0.14 0.71 -0.75 4.58 4.65 1x9fA1 CYS 6 HB2 -0.02 -0.08 -0.06 -0.04 2.97 2.78 1x9fA1 CYS 6 HB3 -0.02 0.01 0.05 -0.04 2.97 2.96 1x9fA1 CYS 7 H -0.04 0.19 0.06 -0.55 8.50 8.16 1x9fA1 CYS 7 HA -0.06 0.04 0.61 -0.75 4.58 4.42 1x9fA1 CYS 7 HB2 -0.09 0.09 -0.07 -0.04 2.97 2.86 1x9fA1 CYS 7 HB3 -0.07 0.01 0.19 -0.04 2.97 3.05 1x9fA1 SER 8 H -0.03 0.17 0.10 -0.55 8.46 8.16 1x9fA1 SER 8 HA 0.02 0.17 0.31 -0.75 4.49 4.23 1x9fA1 SER 8 HB2 0.03 0.02 0.17 -0.04 3.95 4.13 1x9fA1 SER 8 HB3 0.00 0.18 0.11 -0.04 3.93 4.18 1x9fA1 TYR 9 H 0.14 0.18 0.19 -0.55 8.29 8.26 1x9fA1 TYR 9 HA -0.02 0.21 0.59 -0.75 4.56 4.59 1x9fA1 TYR 9 HB2 -0.02 0.06 0.16 -0.04 3.06 3.23 1x9fA1 TYR 9 HB3 -0.01 -0.03 0.13 -0.04 2.98 3.02 1x9fA1 TYR 9 HD2 -0.01 -0.01 -0.09 -0.04 7.15 7.00 1x9fA1 TYR 9 HE2 -0.01 0.03 0.01 -0.04 6.85 6.84 1x9fA1 GLU 10 H 0.12 0.10 -0.00 -0.55 8.60 8.26 1x9fA1 GLU 10 HA 0.06 0.14 0.48 -0.75 4.29 4.22 1x9fA1 GLU 10 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 1x9fA1 GLU 10 HB3 0.03 0.06 0.01 -0.04 1.99 2.05 1x9fA1 GLU 10 HG2 0.04 0.07 0.03 -0.04 2.34 2.45 1x9fA1 GLU 10 HG3 0.10 0.04 0.04 -0.04 2.34 2.48 1x9fA1 ASP 11 H -0.01 0.03 -0.39 -0.55 8.40 7.49 1x9fA1 ASP 11 HA -0.01 0.04 0.39 -0.75 4.63 4.30 1x9fA1 ASP 11 HB2 -0.05 0.18 0.04 -0.04 2.71 2.85 1x9fA1 ASP 11 HB3 -0.05 0.12 0.02 -0.04 2.70 2.75 1x9fA1 ARG 12 H -0.11 0.40 -0.30 -0.55 8.46 7.89 1x9fA1 ARG 12 HA -0.11 0.04 0.38 -0.75 4.34 3.90 1x9fA1 ARG 12 HB2 -0.31 0.08 0.17 -0.04 1.90 1.79 1x9fA1 ARG 12 HB3 -0.21 0.02 0.01 -0.04 1.80 1.57 1x9fA1 ARG 12 HG2 -0.14 -0.06 0.04 -0.04 1.67 1.46 1x9fA1 ARG 12 HG3 -0.12 0.11 -0.01 -0.04 1.67 1.60 1x9fA1 ARG 12 HD2 -0.15 0.31 0.14 -0.04 3.22 3.47 1x9fA1 ARG 12 HD3 -0.11 -0.05 0.05 -0.04 3.22 3.06 1x9fA1 ARG 13 H -0.16 0.36 -0.27 -0.55 8.46 7.83 1x9fA1 ARG 13 HA -0.07 0.07 0.49 -0.75 4.34 4.08 1x9fA1 ARG 13 HB2 -0.15 0.04 0.11 -0.04 1.90 1.86 1x9fA1 ARG 13 HB3 -0.03 0.06 0.18 -0.04 1.80 1.97 1x9fA1 ARG 13 HG2 0.03 -0.00 -0.14 -0.04 1.67 1.51 1x9fA1 ARG 13 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 1x9fA1 ARG 13 HD2 0.06 -0.00 -0.01 -0.04 3.22 3.22 1x9fA1 ARG 13 HD3 0.08 0.01 0.00 -0.04 3.22 3.27 1x9fA1 GLU 14 H 0.00 0.58 -0.10 -0.55 8.60 8.53 1x9fA1 GLU 14 HA 0.10 0.02 0.50 -0.75 4.29 4.15 1x9fA1 GLU 14 HB2 0.03 0.10 0.25 -0.04 2.09 2.42 1x9fA1 GLU 14 HB3 0.08 -0.05 -0.03 -0.04 1.99 1.94 1x9fA1 GLU 14 HG2 0.03 0.01 0.06 -0.04 2.34 2.40 1x9fA1 GLU 14 HG3 0.02 -0.07 0.01 -0.04 2.34 2.26 1x9fA1 ILE 15 H 0.06 0.57 -0.21 -0.55 8.25 8.12 1x9fA1 ILE 15 HA 0.31 -0.03 0.40 -0.75 4.18 4.10 1x9fA1 ILE 15 HB 0.01 0.14 0.12 -0.04 1.89 2.12 1x9fA1 ILE 15 HG12 0.34 -0.07 -0.05 -0.04 1.49 1.67 1x9fA1 ILE 15 HG13 0.09 0.03 -0.07 -0.04 1.21 1.23 1x9fA1 ILE 15 HG23 0.12 -0.01 -0.09 -0.04 0.93 0.91 1x9fA1 ILE 15 HD13 -0.16 0.02 -0.09 -0.04 0.88 0.61 1x9fA1 ARG 16 H 0.08 0.35 -0.35 -0.55 8.46 7.99 1x9fA1 ARG 16 HA 0.17 0.04 0.46 -0.75 4.34 4.26 1x9fA1 ARG 16 HB2 0.07 0.13 0.19 -0.04 1.90 2.25 1x9fA1 ARG 16 HB3 0.09 -0.04 0.00 -0.04 1.80 1.82 1x9fA1 ARG 16 HG2 0.00 -0.01 -0.00 -0.04 1.67 1.62 1x9fA1 ARG 16 HG3 -0.03 0.27 0.09 -0.04 1.67 1.97 1x9fA1 ARG 16 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1x9fA1 ARG 16 HD3 -0.04 -0.02 -0.06 -0.04 3.22 3.06 1x9fA1 HIS 17 H 0.23 0.41 -0.06 -0.55 8.41 8.44 1x9fA1 HIS 17 HA 0.10 0.03 0.42 -0.75 4.63 4.43 1x9fA1 HIS 17 HB2 0.07 -0.03 0.10 -0.04 3.26 3.36 1x9fA1 HIS 17 HB3 0.08 0.09 0.19 -0.04 3.20 3.52 1x9fA1 HIS 17 HD2 0.09 -0.01 -0.02 -0.04 6.97 7.00 1x9fA1 HIS 17 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.70 1x9fA1 ILE 18 H 0.23 0.55 -0.08 -0.55 8.25 8.41 1x9fA1 ILE 18 HA -0.07 0.03 0.43 -0.75 4.18 3.82 1x9fA1 ILE 18 HB 0.39 0.10 0.16 -0.04 1.89 2.49 1x9fA1 ILE 18 HG12 0.28 0.15 0.04 -0.04 1.49 1.92 1x9fA1 ILE 18 HG13 0.32 -0.11 -0.01 -0.04 1.21 1.36 1x9fA1 ILE 18 HG23 0.48 -0.01 -0.18 -0.04 0.93 1.18 1x9fA1 ILE 18 HD13 0.29 -0.01 0.05 -0.04 0.88 1.16 1x9fA1 TRP 19 H 0.39 0.54 -0.33 -0.55 7.97 8.02 1x9fA1 TRP 19 HA 0.11 -0.10 0.17 -0.75 4.62 4.04 1x9fA1 TRP 19 HB2 0.15 0.16 0.14 -0.04 3.23 3.64 1x9fA1 TRP 19 HB3 0.07 0.08 0.08 -0.04 3.23 3.42 1x9fA1 TRP 19 HD1 -0.06 0.05 -0.07 -0.04 7.22 7.10 1x9fA1 TRP 19 HE1 -0.61 -0.01 0.03 -0.04 10.20 9.57 1x9fA1 TRP 19 HE3 0.25 0.00 -0.05 -0.04 7.59 7.75 1x9fA1 TRP 19 HZ2 0.10 0.03 -0.07 -0.04 7.44 7.46 1x9fA1 TRP 19 HZ3 -0.01 -0.02 -0.05 -0.04 7.13 7.01 1x9fA1 TRP 19 HH2 0.26 -0.01 -0.05 -0.04 7.19 7.35 1x9fA1 ASP 20 H 0.13 0.45 -0.21 -0.55 8.40 8.22 1x9fA1 ASP 20 HA 0.08 0.09 0.50 -0.75 4.63 4.54 1x9fA1 ASP 20 HB2 0.01 0.16 0.10 -0.04 2.71 2.94 1x9fA1 ASP 20 HB3 0.04 -0.07 0.02 -0.04 2.70 2.65 1x9fA1 ASP 21 H -0.11 0.49 -0.26 -0.55 8.40 7.98 1x9fA1 ASP 21 HA -0.09 0.07 0.47 -0.75 4.63 4.33 1x9fA1 ASP 21 HB2 -0.13 0.18 0.14 -0.04 2.71 2.85 1x9fA1 ASP 21 HB3 -0.11 -0.04 -0.03 -0.04 2.70 2.48 1x9fA1 VAL 22 H -0.29 0.24 -0.05 -0.55 8.24 7.59 1x9fA1 VAL 22 HA -0.26 0.09 0.56 -0.75 4.13 3.76 1x9fA1 VAL 22 HB -0.44 -0.05 -0.03 -0.04 2.12 1.56 1x9fA1 VAL 22 HG13 -0.33 0.01 -0.05 -0.04 0.97 0.56 1x9fA1 VAL 22 HG23 -1.30 0.02 0.01 -0.04 0.95 -0.36 1x9fA1 TRP 23 H -0.48 0.47 -0.15 -0.55 7.97 7.26 1x9fA1 TRP 23 HA -0.30 0.00 0.53 -0.75 4.62 4.10 1x9fA1 TRP 23 HB2 -1.10 -0.11 0.09 -0.04 3.23 2.06 1x9fA1 TRP 23 HB3 -0.44 0.13 0.23 -0.04 3.23 3.11 1x9fA1 TRP 23 HD1 0.02 0.02 0.05 -0.04 7.22 7.27 1x9fA1 TRP 23 HE1 0.07 -0.05 -0.02 -0.04 10.20 10.16 1x9fA1 TRP 23 HE3 0.03 -0.02 -0.06 -0.04 7.59 7.50 1x9fA1 TRP 23 HZ2 0.08 -0.02 -0.05 -0.04 7.44 7.42 1x9fA1 TRP 23 HZ3 0.23 -0.09 -0.17 -0.04 7.13 7.06 1x9fA1 TRP 23 HH2 0.12 -0.06 -0.24 -0.04 7.19 6.96 1x9fA1 SER 24 H -0.24 0.21 -0.21 -0.55 8.46 7.66 1x9fA1 SER 24 HA -0.03 0.22 0.69 -0.75 4.49 4.62 1x9fA1 SER 24 HB2 -0.09 0.21 0.01 -0.04 3.95 4.04 1x9fA1 SER 24 HB3 -0.12 -0.10 0.17 -0.04 3.93 3.84 1x9fA1 SER 25 H -0.07 0.06 0.12 -0.55 8.46 8.02 1x9fA1 SER 25 HA 0.03 -0.00 0.32 -0.75 4.49 4.08 1x9fA1 SER 25 HB2 0.25 -0.03 0.08 -0.04 3.95 4.20 1x9fA1 SER 25 HB3 -0.00 0.05 0.15 -0.04 3.93 4.09 1x9fA1 SER 26 H 0.06 0.10 0.08 -0.55 8.46 8.15 1x9fA1 SER 26 HA -0.09 0.25 0.76 -0.75 4.49 4.66 1x9fA1 SER 26 HB2 -0.12 0.00 0.20 -0.04 3.95 4.00 1x9fA1 SER 26 HB3 -0.02 0.06 0.10 -0.04 3.93 4.03 1x9fA1 PHE 27 H 0.02 0.31 -0.67 -0.55 8.34 7.44 1x9fA1 PHE 27 HA -0.07 0.18 0.72 -0.75 4.62 4.69 1x9fA1 PHE 27 HB2 -0.10 -0.02 -0.00 -0.04 3.15 2.98 1x9fA1 PHE 27 HB3 -0.08 -0.12 0.05 -0.04 3.06 2.87 1x9fA1 PHE 27 HD2 -0.05 -0.09 -0.03 -0.04 7.28 7.06 1x9fA1 PHE 27 HE2 -0.03 0.01 -0.01 -0.04 7.38 7.32 1x9fA1 PHE 27 HZ -0.02 0.02 -0.00 -0.04 7.32 7.28 1x9fA1 THR 28 H 0.06 0.17 0.12 -0.55 8.28 8.09 1x9fA1 THR 28 HA -0.13 0.29 0.63 -0.75 4.39 4.43 1x9fA1 THR 28 HB -0.03 -0.01 -0.02 -0.04 4.32 4.22 1x9fA1 THR 28 HG23 -0.04 0.03 -0.04 -0.04 1.22 1.12 1x9fA1 ASP 29 H 0.02 0.09 -0.11 -0.55 8.40 7.85 1x9fA1 ASP 29 HA -0.03 0.07 0.24 -0.75 4.63 4.16 1x9fA1 ASP 29 HB2 -0.06 -0.02 0.08 -0.04 2.71 2.67 1x9fA1 ASP 29 HB3 -0.05 0.09 -0.01 -0.04 2.70 2.69 1x9fA1 ARG 30 H -0.11 0.11 -0.17 -0.55 8.46 7.74 1x9fA1 ARG 30 HA -0.11 0.08 0.42 -0.75 4.34 3.98 1x9fA1 ARG 30 HB2 -0.14 -0.06 0.10 -0.04 1.90 1.76 1x9fA1 ARG 30 HB3 -0.22 0.07 0.06 -0.04 1.80 1.66 1x9fA1 ARG 30 HG2 -0.18 0.06 -0.01 -0.04 1.67 1.50 1x9fA1 ARG 30 HG3 -0.13 -0.03 0.08 -0.04 1.67 1.56 1x9fA1 ARG 30 HD2 -0.13 -0.09 0.06 -0.04 3.22 3.01 1x9fA1 ARG 30 HD3 -0.19 -0.04 0.05 -0.04 3.22 3.00 1x9fA1 ARG 31 H -0.23 0.12 -0.21 -0.55 8.46 7.59 1x9fA1 ARG 31 HA -0.13 0.06 0.48 -0.75 4.34 4.00 1x9fA1 ARG 31 HB2 -0.27 -0.01 0.07 -0.04 1.90 1.65 1x9fA1 ARG 31 HB3 -0.67 0.08 0.07 -0.04 1.80 1.24 1x9fA1 ARG 31 HG2 -0.22 0.01 0.13 -0.04 1.67 1.55 1x9fA1 ARG 31 HG3 -0.08 -0.03 -0.16 -0.04 1.67 1.35 1x9fA1 ARG 31 HD2 -0.09 -0.05 -0.02 -0.04 3.22 3.02 1x9fA1 ARG 31 HD3 -0.74 -0.00 -0.04 -0.04 3.22 2.39 1x9fA1 VAL 32 H -0.08 1.06 0.11 -0.55 8.24 8.77 1x9fA1 VAL 32 HA -0.02 0.02 0.59 -0.75 4.13 3.97 1x9fA1 VAL 32 HB -0.02 0.06 0.05 -0.04 2.12 2.16 1x9fA1 VAL 32 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1x9fA1 VAL 32 HG23 -0.02 0.00 -0.00 -0.04 0.95 0.90 1x9fA1 ALA 33 H -0.05 0.56 -0.19 -0.55 8.40 8.17 1x9fA1 ALA 33 HA -0.01 0.00 0.26 -0.75 4.34 3.84 1x9fA1 ALA 33 HB3 -0.05 0.01 0.09 -0.04 1.41 1.43 1x9fA1 ILE 34 H -0.07 0.53 0.01 -0.55 8.25 8.17 1x9fA1 ILE 34 HA -0.10 0.07 0.51 -0.75 4.18 3.91 1x9fA1 ILE 34 HB -0.05 0.04 0.16 -0.04 1.89 2.00 1x9fA1 ILE 34 HG12 -0.13 -0.02 0.03 -0.04 1.49 1.33 1x9fA1 ILE 34 HG13 -0.11 0.02 0.09 -0.04 1.21 1.17 1x9fA1 ILE 34 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.68 1x9fA1 ILE 34 HD13 -0.17 -0.01 -0.02 -0.04 0.88 0.65 1x9fA1 VAL 35 H -0.00 0.46 -0.09 -0.55 8.24 8.06 1x9fA1 VAL 35 HA -0.12 0.01 0.39 -0.75 4.13 3.65 1x9fA1 VAL 35 HB 0.07 0.17 0.16 -0.04 2.12 2.48 1x9fA1 VAL 35 HG13 0.23 0.00 -0.02 -0.04 0.97 1.14 1x9fA1 VAL 35 HG23 0.22 -0.01 0.06 -0.04 0.95 1.18 1x9fA1 ARG 36 H 0.02 0.59 -0.11 -0.55 8.46 8.41 1x9fA1 ARG 36 HA 0.15 -0.00 0.49 -0.75 4.34 4.23 1x9fA1 ARG 36 HB2 0.06 0.11 0.12 -0.04 1.90 2.15 1x9fA1 ARG 36 HB3 0.03 0.11 0.09 -0.04 1.80 1.99 1x9fA1 ARG 36 HG2 0.11 -0.05 -0.12 -0.04 1.67 1.57 1x9fA1 ARG 36 HG3 0.21 -0.03 0.05 -0.04 1.67 1.86 1x9fA1 ARG 36 HD2 0.05 0.02 -0.05 -0.04 3.22 3.20 1x9fA1 ARG 36 HD3 0.09 -0.02 -0.04 -0.04 3.22 3.21 1x9fA1 ALA 37 H -0.05 0.47 -0.35 -0.55 8.40 7.93 1x9fA1 ALA 37 HA -0.03 -0.01 0.41 -0.75 4.34 3.96 1x9fA1 ALA 37 HB3 -0.09 0.05 0.12 -0.04 1.41 1.45 1x9fA1 VAL 38 H -0.23 0.48 -0.12 -0.55 8.24 7.82 1x9fA1 VAL 38 HA -0.39 0.04 0.42 -0.75 4.13 3.45 1x9fA1 VAL 38 HB -0.60 0.13 0.18 -0.04 2.12 1.78 1x9fA1 VAL 38 HG13 -1.00 -0.03 -0.12 -0.04 0.97 -0.22 1x9fA1 VAL 38 HG23 -0.93 0.08 -0.02 -0.04 0.95 0.03 1x9fA1 PHE 39 H -0.16 0.60 -0.15 -0.55 8.34 8.09 1x9fA1 PHE 39 HA -0.53 -0.01 0.46 -0.75 4.62 3.79 1x9fA1 PHE 39 HB2 -0.20 0.14 0.16 -0.04 3.15 3.22 1x9fA1 PHE 39 HB3 -0.72 -0.04 -0.05 -0.04 3.06 2.21 1x9fA1 PHE 39 HD2 -0.43 0.06 -0.04 -0.04 7.28 6.83 1x9fA1 PHE 39 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.24 1x9fA1 PHE 39 HZ 0.09 0.00 -0.05 -0.04 7.32 7.32 1x9fA1 ASP 40 H -0.01 0.68 -0.03 -0.55 8.40 8.50 1x9fA1 ASP 40 HA 0.17 -0.01 0.46 -0.75 4.63 4.50 1x9fA1 ASP 40 HB2 0.01 0.12 0.15 -0.04 2.71 2.94 1x9fA1 ASP 40 HB3 0.05 -0.04 -0.03 -0.04 2.70 2.65 1x9fA1 ASP 41 H -0.08 0.52 -0.35 -0.55 8.40 7.95 1x9fA1 ASP 41 HA 0.12 0.01 0.44 -0.75 4.63 4.45 1x9fA1 ASP 41 HB2 -0.04 0.06 0.13 -0.04 2.71 2.82 1x9fA1 ASP 41 HB3 -0.12 0.19 0.22 -0.04 2.70 2.94 1x9fA1 LEU 42 H -0.18 0.54 -0.01 -0.55 8.37 8.18 1x9fA1 LEU 42 HA 0.14 -0.01 0.34 -0.75 4.35 4.07 1x9fA1 LEU 42 HB2 -0.23 0.02 0.05 -0.04 1.64 1.44 1x9fA1 LEU 42 HB3 -0.40 0.10 0.15 -0.04 1.64 1.44 1x9fA1 LEU 42 HG 0.07 0.01 -0.23 -0.04 1.64 1.45 1x9fA1 LEU 42 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.74 1x9fA1 LEU 42 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1x9fA1 PHE 43 H -0.22 0.83 -0.16 -0.55 8.34 8.24 1x9fA1 PHE 43 HA 0.12 0.02 0.20 -0.75 4.62 4.21 1x9fA1 PHE 43 HB2 0.06 0.10 0.07 -0.04 3.15 3.33 1x9fA1 PHE 43 HB3 0.05 -0.07 0.02 -0.04 3.06 3.02 1x9fA1 PHE 43 HD2 0.07 -0.02 -0.16 -0.04 7.28 7.13 1x9fA1 PHE 43 HE2 0.09 0.00 -0.19 -0.04 7.38 7.24 1x9fA1 PHE 43 HZ -0.76 -0.02 -0.07 -0.04 7.32 6.42 1x9fA1 LYS 44 H 0.16 0.49 -0.32 -0.55 8.42 8.19 1x9fA1 LYS 44 HA 0.02 0.00 0.51 -0.75 4.32 4.10 1x9fA1 LYS 44 HB2 0.02 0.03 0.10 -0.04 1.87 1.99 1x9fA1 LYS 44 HB3 -0.01 0.11 0.15 -0.04 1.79 1.99 1x9fA1 LYS 44 HG2 -0.27 -0.01 -0.03 -0.04 1.46 1.10 1x9fA1 LYS 44 HG3 -0.08 -0.06 0.04 -0.04 1.46 1.32 1x9fA1 LYS 44 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1x9fA1 LYS 44 HD3 -0.31 0.02 -0.05 -0.04 1.68 1.30 1x9fA1 LYS 44 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.85 1x9fA1 LYS 44 HE3 -0.17 -0.01 -0.03 -0.04 2.99 2.74 1x9fA1 HIS 45 H 0.27 0.41 -0.22 -0.55 8.41 8.32 1x9fA1 HIS 45 HA -0.09 0.13 0.74 -0.75 4.63 4.65 1x9fA1 HIS 45 HB2 0.21 0.05 0.06 -0.04 3.26 3.54 1x9fA1 HIS 45 HB3 -0.22 -0.09 0.06 -0.04 3.20 2.91 1x9fA1 HIS 45 HD2 -0.02 -0.04 -0.01 -0.04 6.97 6.85 1x9fA1 HIS 45 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 1x9fA1 TYR 46 H 0.31 0.55 -0.17 -0.55 8.29 8.43 1x9fA1 TYR 46 HA 0.19 0.10 0.73 -0.75 4.56 4.83 1x9fA1 TYR 46 HB2 0.19 0.08 0.15 -0.04 3.06 3.44 1x9fA1 TYR 46 HB3 0.40 -0.14 0.10 -0.04 2.98 3.30 1x9fA1 TYR 46 HD2 0.22 0.02 -0.06 -0.04 7.15 7.29 1x9fA1 TYR 46 HE2 0.10 -0.02 -0.03 -0.04 6.85 6.85 1x9fA1 PRO 47 HA 0.16 0.18 0.46 -0.51 4.44 4.74 1x9fA1 PRO 47 HB2 0.05 -0.04 -0.01 -0.04 2.28 2.24 1x9fA1 PRO 47 HB3 0.06 0.12 0.12 -0.04 2.02 2.28 1x9fA1 PRO 47 HG2 0.06 -0.06 0.05 -0.04 2.03 2.04 1x9fA1 PRO 47 HG3 0.03 0.09 0.03 -0.04 2.03 2.13 1x9fA1 PRO 47 HD2 0.06 0.10 -0.03 -0.04 3.68 3.77 1x9fA1 PRO 47 HD3 0.04 0.29 -0.34 -0.04 3.65 3.60 1x9fA1 THR 48 H 0.19 0.15 -0.23 -0.55 8.28 7.83 1x9fA1 THR 48 HA 0.09 0.07 0.39 -0.75 4.39 4.19 1x9fA1 THR 48 HB 0.17 0.02 0.09 -0.04 4.32 4.56 1x9fA1 THR 48 HG23 0.11 0.01 0.02 -0.04 1.22 1.32 1x9fA1 SER 49 H 0.11 0.51 -0.38 -0.55 8.46 8.17 1x9fA1 SER 49 HA -0.33 0.08 0.47 -0.75 4.49 3.96 1x9fA1 SER 49 HB2 -0.40 -0.05 0.05 -0.04 3.95 3.50 1x9fA1 SER 49 HB3 -1.17 -0.06 0.08 -0.04 3.93 2.73 1x9fA1 LYS 50 H 0.05 0.54 -0.27 -0.55 8.42 8.19 1x9fA1 LYS 50 HA -0.33 0.04 0.31 -0.75 4.32 3.58 1x9fA1 LYS 50 HB2 -0.32 0.11 0.15 -0.04 1.87 1.76 1x9fA1 LYS 50 HB3 -0.20 0.03 0.04 -0.04 1.79 1.61 1x9fA1 LYS 50 HG2 -0.50 -0.09 -0.04 -0.04 1.46 0.79 1x9fA1 LYS 50 HG3 -1.74 -0.01 0.01 -0.04 1.46 -0.32 1x9fA1 LYS 50 HD2 -0.32 0.05 -0.01 -0.04 1.69 1.37 1x9fA1 LYS 50 HD3 -0.23 0.01 -0.03 -0.04 1.68 1.38 1x9fA1 LYS 50 HE2 -0.17 0.01 -0.05 -0.04 2.99 2.74 1x9fA1 LYS 50 HE3 -0.30 -0.05 -0.09 -0.04 2.99 2.50 1x9fA1 ALA 51 H -0.01 0.31 -0.33 -0.55 8.40 7.82 1x9fA1 ALA 51 HA -0.05 0.01 0.37 -0.75 4.34 3.92 1x9fA1 ALA 51 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1x9fA1 LEU 52 H -0.06 0.45 -0.54 -0.55 8.37 7.68 1x9fA1 LEU 52 HA -0.17 0.11 0.49 -0.75 4.35 4.02 1x9fA1 LEU 52 HB2 -0.72 0.12 0.04 -0.04 1.64 1.04 1x9fA1 LEU 52 HB3 -0.46 -0.02 0.08 -0.04 1.64 1.21 1x9fA1 LEU 52 HG -0.06 -0.03 -0.01 -0.04 1.64 1.50 1x9fA1 LEU 52 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 1x9fA1 LEU 52 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1x9fA1 PHE 53 H 0.02 0.40 -0.40 -0.55 8.34 7.81 1x9fA1 PHE 53 HA -0.08 0.21 0.76 -0.75 4.62 4.76 1x9fA1 PHE 53 HB2 -0.07 0.13 0.05 -0.04 3.15 3.22 1x9fA1 PHE 53 HB3 0.01 -0.09 0.09 -0.04 3.06 3.03 1x9fA1 PHE 53 HD2 -0.15 0.03 -0.04 -0.04 7.28 7.08 1x9fA1 PHE 53 HE2 0.22 0.03 -0.10 -0.04 7.38 7.49 1x9fA1 PHE 53 HZ 0.25 -0.01 -0.08 -0.04 7.32 7.44 1x9fA1 GLU 54 H -0.04 0.37 -0.20 -0.55 8.60 8.19 1x9fA1 GLU 54 HA -0.03 -0.05 0.45 -0.75 4.29 3.91 1x9fA1 GLU 54 HB2 -0.03 0.08 0.07 -0.04 2.09 2.17 1x9fA1 GLU 54 HB3 -0.03 -0.00 0.05 -0.04 1.99 1.97 1x9fA1 GLU 54 HG2 -0.05 -0.06 -0.00 -0.04 2.34 2.18 1x9fA1 GLU 54 HG3 -0.04 0.19 0.05 -0.04 2.34 2.50 1x9fA1 ARG 55 H -0.03 0.20 -0.13 -0.55 8.46 7.95 1x9fA1 ARG 55 HA -0.00 0.10 0.41 -0.75 4.34 4.09 1x9fA1 ARG 55 HB2 -0.03 0.03 0.10 -0.04 1.90 1.96 1x9fA1 ARG 55 HB3 -0.02 0.05 -0.01 -0.04 1.80 1.78 1x9fA1 ARG 55 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.67 1x9fA1 ARG 55 HG3 -0.01 0.05 0.02 -0.04 1.67 1.68 1x9fA1 ARG 55 HD2 0.01 -0.01 -0.10 -0.04 3.22 3.08 1x9fA1 ARG 55 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1x9fA1 VAL 56 H 0.03 0.12 -0.43 -0.55 8.24 7.40 1x9fA1 VAL 56 HA 0.07 0.19 0.67 -0.75 4.13 4.30 1x9fA1 VAL 56 HB 0.06 -0.02 0.06 -0.04 2.12 2.19 1x9fA1 VAL 56 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 1x9fA1 VAL 56 HG23 -0.12 -0.01 -0.07 -0.04 0.95 0.70 1x9fA1 LYS 57 H 0.03 0.32 -0.63 -0.55 8.42 7.60 1x9fA1 LYS 57 HA -0.03 0.11 0.33 -0.75 4.32 3.98 1x9fA1 LYS 57 HB2 0.08 0.02 -0.03 -0.04 1.87 1.89 1x9fA1 LYS 57 HB3 -0.01 -0.10 0.14 -0.04 1.79 1.77 1x9fA1 LYS 57 HG2 0.01 0.14 -0.06 -0.04 1.46 1.52 1x9fA1 LYS 57 HG3 0.05 0.02 -0.33 -0.04 1.46 1.16 1x9fA1 LYS 57 HD2 0.03 -0.09 -0.00 -0.04 1.69 1.59 1x9fA1 LYS 57 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1x9fA1 LYS 57 HE2 0.01 0.05 -0.00 -0.04 2.99 3.01 1x9fA1 LYS 57 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1x9fA1 ILE 58 H -0.11 0.45 -0.04 -0.55 8.25 8.01 1x9fA1 ILE 58 HA -1.32 0.06 0.35 -0.75 4.18 2.53 1x9fA1 ILE 58 HB -0.36 0.02 -0.18 -0.04 1.89 1.33 1x9fA1 ILE 58 HG12 -0.02 0.09 -0.34 -0.04 1.49 1.18 1x9fA1 ILE 58 HG13 -0.13 -0.22 -0.07 -0.04 1.21 0.75 1x9fA1 ILE 58 HG23 -0.36 0.02 -0.01 -0.04 0.93 0.54 1x9fA1 ILE 58 HD13 -0.15 0.03 -0.13 -0.04 0.88 0.59 1x9fA1 ASP 59 H -0.16 0.03 -0.40 -0.55 8.40 7.32 1x9fA1 ASP 59 HA -0.14 0.08 0.35 -0.75 4.63 4.17 1x9fA1 ASP 59 HB2 -0.07 0.03 -0.00 -0.04 2.71 2.62 1x9fA1 ASP 59 HB3 -0.09 0.00 0.04 -0.04 2.70 2.62 1x9fA1 GLU 60 H -0.13 0.39 -0.46 -0.55 8.60 7.85 1x9fA1 GLU 60 HA -0.07 0.20 0.81 -0.75 4.29 4.47 1x9fA1 GLU 60 HB2 -0.02 -0.03 0.24 -0.04 2.09 2.24 1x9fA1 GLU 60 HB3 -0.01 -0.05 0.11 -0.04 1.99 2.00 1x9fA1 GLU 60 HG2 -0.03 0.06 -0.05 -0.04 2.34 2.28 1x9fA1 GLU 60 HG3 -0.04 -0.09 -0.37 -0.04 2.34 1.80 1x9fA1 PRO 61 HA -0.24 0.08 0.33 -0.51 4.44 4.10 1x9fA1 PRO 61 HB2 0.01 -0.01 0.02 -0.04 2.28 2.25 1x9fA1 PRO 61 HB3 -0.24 0.11 0.11 -0.04 2.02 1.95 1x9fA1 PRO 61 HG2 -0.03 -0.03 -0.01 -0.04 2.03 1.91 1x9fA1 PRO 61 HG3 -0.08 0.07 0.03 -0.04 2.03 2.00 1x9fA1 PRO 61 HD2 -0.07 0.07 0.08 -0.04 3.68 3.72 1x9fA1 PRO 61 HD3 -0.16 0.37 -0.26 -0.04 3.65 3.56 1x9fA1 GLU 62 H 0.02 0.14 -0.43 -0.55 8.60 7.78 1x9fA1 GLU 62 HA 0.09 0.18 0.85 -0.75 4.29 4.65 1x9fA1 GLU 62 HB2 0.02 0.02 0.02 -0.04 2.09 2.12 1x9fA1 GLU 62 HB3 0.03 -0.00 0.16 -0.04 1.99 2.13 1x9fA1 GLU 62 HG2 0.03 -0.03 -0.25 -0.04 2.34 2.04 1x9fA1 GLU 62 HG3 0.02 0.02 -0.03 -0.04 2.34 2.30 1x9fA1 SER 63 H 0.10 0.46 -0.15 -0.55 8.46 8.33 1x9fA1 SER 63 HA 0.04 0.13 0.16 -0.75 4.49 4.07 1x9fA1 SER 63 HB2 0.04 -0.03 0.17 -0.04 3.95 4.10 1x9fA1 SER 63 HB3 0.03 0.10 0.22 -0.04 3.93 4.24 1x9fA1 GLY 64 H 0.10 0.03 -0.24 -0.55 8.43 7.78 1x9fA1 GLY 64 HA2 0.05 0.02 0.37 -0.51 4.01 3.94 1x9fA1 GLY 64 HA3 0.05 0.31 0.86 -0.51 4.01 4.71 1x9fA1 GLU 65 H 0.07 0.35 -0.37 -0.55 8.60 8.11 1x9fA1 GLU 65 HA 0.07 0.11 0.62 -0.75 4.29 4.34 1x9fA1 GLU 65 HB2 0.09 0.10 -0.10 -0.04 2.09 2.14 1x9fA1 GLU 65 HB3 0.06 0.04 0.08 -0.04 1.99 2.12 1x9fA1 GLU 65 HG2 0.07 -0.13 0.01 -0.04 2.34 2.25 1x9fA1 GLU 65 HG3 0.06 0.06 -0.05 -0.04 2.34 2.37 1x9fA1 PHE 66 H 0.21 0.02 -0.15 -0.55 8.34 7.87 1x9fA1 PHE 66 HA 0.07 0.21 0.48 -0.75 4.62 4.63 1x9fA1 PHE 66 HB2 0.01 0.29 -0.00 -0.04 3.15 3.40 1x9fA1 PHE 66 HB3 0.02 -0.14 0.02 -0.04 3.06 2.92 1x9fA1 PHE 66 HD2 -0.02 0.12 -0.18 -0.04 7.28 7.15 1x9fA1 PHE 66 HE2 -0.11 0.01 -0.04 -0.04 7.38 7.19 1x9fA1 PHE 66 HZ -0.09 0.01 -0.04 -0.04 7.32 7.16 1x9fA1 LYS 67 H 0.13 -0.13 -0.22 -0.55 8.42 7.65 1x9fA1 LYS 67 HA -0.06 0.14 0.48 -0.75 4.32 4.13 1x9fA1 LYS 67 HB2 0.05 -0.06 0.08 -0.04 1.87 1.89 1x9fA1 LYS 67 HB3 0.02 0.02 -0.02 -0.04 1.79 1.78 1x9fA1 LYS 67 HG2 0.08 0.10 0.04 -0.04 1.46 1.63 1x9fA1 LYS 67 HG3 0.12 -0.11 -0.08 -0.04 1.46 1.35 1x9fA1 LYS 67 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1x9fA1 LYS 67 HD3 0.06 0.07 0.02 -0.04 1.68 1.78 1x9fA1 LYS 67 HE2 0.05 0.08 -0.17 -0.04 2.99 2.91 1x9fA1 LYS 67 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 1x9fA1 SER 68 H 0.04 0.58 -0.30 -0.55 8.46 8.23 1x9fA1 SER 68 HA 0.02 -0.00 0.47 -0.75 4.49 4.21 1x9fA1 SER 68 HB2 0.04 -0.06 0.07 -0.04 3.95 3.96 1x9fA1 SER 68 HB3 0.04 0.10 0.14 -0.04 3.93 4.17 1x9fA1 HIS 69 H 0.05 0.39 -0.32 -0.55 8.41 7.99 1x9fA1 HIS 69 HA -0.00 0.03 0.49 -0.75 4.63 4.39 1x9fA1 HIS 69 HB2 -0.01 0.02 0.13 -0.04 3.26 3.36 1x9fA1 HIS 69 HB3 -0.25 0.15 0.21 -0.04 3.20 3.27 1x9fA1 HIS 69 HD2 -0.69 0.03 -0.16 -0.04 6.97 6.11 1x9fA1 HIS 69 HE1 0.23 0.03 -0.06 -0.04 7.75 7.91 1x9fA1 LEU 70 H -0.25 0.51 -0.20 -0.55 8.37 7.89 1x9fA1 LEU 70 HA -0.24 0.02 0.43 -0.75 4.35 3.81 1x9fA1 LEU 70 HB2 -0.14 0.12 0.19 -0.04 1.64 1.77 1x9fA1 LEU 70 HB3 -0.06 -0.03 0.06 -0.04 1.64 1.56 1x9fA1 LEU 70 HG -0.85 0.27 0.06 -0.04 1.64 1.09 1x9fA1 LEU 70 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1x9fA1 LEU 70 HD23 -0.28 -0.02 -0.10 -0.04 0.89 0.45 1x9fA1 VAL 71 H -0.04 0.45 -0.23 -0.55 8.24 7.87 1x9fA1 VAL 71 HA 0.08 0.02 0.46 -0.75 4.13 3.93 1x9fA1 VAL 71 HB 0.03 0.13 0.13 -0.04 2.12 2.37 1x9fA1 VAL 71 HG13 0.09 -0.02 -0.10 -0.04 0.97 0.91 1x9fA1 VAL 71 HG23 -0.00 0.05 0.01 -0.04 0.95 0.96 1x9fA1 ARG 72 H -0.00 0.60 -0.14 -0.55 8.46 8.37 1x9fA1 ARG 72 HA 0.09 -0.01 0.39 -0.75 4.34 4.06 1x9fA1 ARG 72 HB2 -0.02 0.16 0.20 -0.04 1.90 2.19 1x9fA1 ARG 72 HB3 0.06 -0.03 -0.01 -0.04 1.80 1.78 1x9fA1 ARG 72 HG2 0.07 -0.06 0.02 -0.04 1.67 1.66 1x9fA1 ARG 72 HG3 0.05 0.15 0.04 -0.04 1.67 1.87 1x9fA1 ARG 72 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 1x9fA1 ARG 72 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.19 1x9fA1 VAL 73 H -0.06 0.49 -0.26 -0.55 8.24 7.86 1x9fA1 VAL 73 HA 0.16 0.03 0.47 -0.75 4.13 4.04 1x9fA1 VAL 73 HB 0.14 0.14 0.13 -0.04 2.12 2.49 1x9fA1 VAL 73 HG13 0.33 -0.02 -0.11 -0.04 0.97 1.14 1x9fA1 VAL 73 HG23 -0.12 0.10 0.03 -0.04 0.95 0.92 1x9fA1 ALA 74 H 0.20 0.62 -0.05 -0.55 8.40 8.62 1x9fA1 ALA 74 HA 0.48 -0.01 0.46 -0.75 4.34 4.52 1x9fA1 ALA 74 HB3 0.44 0.04 0.13 -0.04 1.41 1.97 1x9fA1 ASN 75 H 0.35 0.91 -0.04 -0.55 8.53 9.20 1x9fA1 ASN 75 HA -0.00 -0.01 0.44 -0.75 4.76 4.44 1x9fA1 ASN 75 HB2 0.21 0.13 0.08 -0.04 2.88 3.26 1x9fA1 ASN 75 HB3 0.12 -0.03 -0.05 -0.04 2.79 2.78 1x9fA1 ASN 75 HD21 0.37 0.00 -0.03 -0.04 7.03 7.33 1x9fA1 ASN 75 HD22 0.16 -0.01 -0.02 -0.04 7.74 7.83 1x9fA1 GLY 76 H 0.15 0.57 -0.27 -0.55 8.43 8.33 1x9fA1 GLY 76 HA2 0.08 -0.01 0.55 -0.51 4.01 4.12 1x9fA1 GLY 76 HA3 0.14 0.08 0.34 -0.51 4.01 4.06 1x9fA1 LEU 77 H 0.14 0.62 -0.15 -0.55 8.37 8.43 1x9fA1 LEU 77 HA -0.06 -0.00 0.40 -0.75 4.35 3.93 1x9fA1 LEU 77 HB2 0.20 0.04 0.11 -0.04 1.64 1.94 1x9fA1 LEU 77 HB3 0.28 0.17 0.18 -0.04 1.64 2.22 1x9fA1 LEU 77 HG -0.36 -0.02 -0.13 -0.04 1.64 1.08 1x9fA1 LEU 77 HD13 -0.10 -0.02 0.03 -0.04 0.93 0.80 1x9fA1 LEU 77 HD23 0.19 -0.01 -0.03 -0.04 0.89 1.01 1x9fA1 LYS 78 H -0.13 0.58 -0.01 -0.55 8.42 8.31 1x9fA1 LYS 78 HA -0.47 -0.00 0.44 -0.75 4.32 3.53 1x9fA1 LYS 78 HB2 -1.75 0.03 0.07 -0.04 1.87 0.18 1x9fA1 LYS 78 HB3 -0.60 0.08 0.16 -0.04 1.79 1.38 1x9fA1 LYS 78 HG2 -1.06 -0.00 -0.03 -0.04 1.46 0.32 1x9fA1 LYS 78 HG3 -0.44 -0.01 -0.26 -0.04 1.46 0.72 1x9fA1 LYS 78 HD2 -0.25 -0.10 0.07 -0.04 1.69 1.37 1x9fA1 LYS 78 HD3 -0.53 0.01 0.04 -0.04 1.68 1.16 1x9fA1 LYS 78 HE2 -0.68 0.03 -0.01 -0.04 2.99 2.29 1x9fA1 LYS 78 HE3 -0.15 -0.05 -0.02 -0.04 2.99 2.72 1x9fA1 LEU 79 H -0.18 0.61 -0.31 -0.55 8.37 7.95 1x9fA1 LEU 79 HA -0.19 -0.01 0.41 -0.75 4.35 3.81 1x9fA1 LEU 79 HB2 -0.11 0.20 0.19 -0.04 1.64 1.87 1x9fA1 LEU 79 HB3 -0.12 0.11 0.09 -0.04 1.64 1.68 1x9fA1 LEU 79 HG -0.18 -0.02 0.00 -0.04 1.64 1.39 1x9fA1 LEU 79 HD13 -0.63 -0.01 -0.05 -0.04 0.93 0.20 1x9fA1 LEU 79 HD23 -0.24 -0.02 -0.07 -0.04 0.89 0.51 1x9fA1 LEU 80 H -0.14 0.53 -0.15 -0.55 8.37 8.07 1x9fA1 LEU 80 HA -0.09 -0.01 0.33 -0.75 4.35 3.82 1x9fA1 LEU 80 HB2 -0.22 0.13 0.16 -0.04 1.64 1.66 1x9fA1 LEU 80 HB3 -0.20 -0.08 -0.03 -0.04 1.64 1.30 1x9fA1 LEU 80 HG -0.00 0.26 0.05 -0.04 1.64 1.90 1x9fA1 LEU 80 HD13 -0.13 -0.02 -0.05 -0.04 0.93 0.69 1x9fA1 LEU 80 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 1x9fA1 ILE 81 H -0.43 0.65 -0.10 -0.55 8.25 7.81 1x9fA1 ILE 81 HA -0.35 -0.03 0.37 -0.75 4.18 3.42 1x9fA1 ILE 81 HB -0.88 0.12 0.14 -0.04 1.89 1.23 1x9fA1 ILE 81 HG12 -1.11 0.30 0.02 -0.04 1.49 0.66 1x9fA1 ILE 81 HG13 -1.86 -0.04 -0.02 -0.04 1.21 -0.75 1x9fA1 ILE 81 HG23 -0.37 -0.02 -0.13 -0.04 0.93 0.37 1x9fA1 ILE 81 HD13 -0.50 -0.04 -0.05 -0.04 0.88 0.25 1x9fA1 ASN 82 H -0.27 0.64 -0.21 -0.55 8.53 8.15 1x9fA1 ASN 82 HA -0.11 0.02 0.44 -0.75 4.76 4.35 1x9fA1 ASN 82 HB2 -0.16 0.17 0.13 -0.04 2.88 2.98 1x9fA1 ASN 82 HB3 -0.09 -0.09 0.15 -0.04 2.79 2.72 1x9fA1 ASN 82 HD21 0.01 0.00 -0.01 -0.04 7.03 7.00 1x9fA1 ASN 82 HD22 -0.03 -0.05 0.04 -0.04 7.74 7.66 1x9fA1 LEU 83 H -0.16 0.46 -0.76 -0.55 8.37 7.37 1x9fA1 LEU 83 HA -0.08 0.09 0.87 -0.75 4.35 4.47 1x9fA1 LEU 83 HB2 -0.11 0.29 0.08 -0.04 1.64 1.85 1x9fA1 LEU 83 HB3 -0.07 -0.11 0.01 -0.04 1.64 1.42 1x9fA1 LEU 83 HG -0.06 -0.16 -0.05 -0.04 1.64 1.33 1x9fA1 LEU 83 HD13 -0.10 0.00 -0.04 -0.04 0.93 0.76 1x9fA1 LEU 83 HD23 -0.13 0.02 -0.15 -0.04 0.89 0.59 1x9fA1 LEU 84 H -0.14 0.54 -0.03 -0.55 8.37 8.19 1x9fA1 LEU 84 HA -0.11 0.02 0.33 -0.75 4.35 3.83 1x9fA1 LEU 84 HB2 -0.14 0.18 0.16 -0.04 1.64 1.80 1x9fA1 LEU 84 HB3 -0.15 -0.11 0.11 -0.04 1.64 1.45 1x9fA1 LEU 84 HG -0.20 0.18 0.17 -0.04 1.64 1.75 1x9fA1 LEU 84 HD13 -0.19 -0.02 0.05 -0.04 0.93 0.73 1x9fA1 LEU 84 HD23 -0.17 -0.03 -0.00 -0.04 0.89 0.64 1x9fA1 ASP 85 H -0.07 0.10 -0.80 -0.55 8.40 7.08 1x9fA1 ASP 85 HA -0.04 0.18 0.90 -0.75 4.63 4.91 1x9fA1 ASP 85 HB2 -0.06 0.02 -0.09 -0.04 2.71 2.54 1x9fA1 ASP 85 HB3 -0.02 0.03 -0.04 -0.04 2.70 2.62 1x9fA1 ASP 86 H -0.05 0.73 -0.19 -0.55 8.40 8.34 1x9fA1 ASP 86 HA -0.01 0.13 0.80 -0.75 4.63 4.80 1x9fA1 ASP 86 HB2 -0.04 0.10 0.21 -0.04 2.71 2.93 1x9fA1 ASP 86 HB3 -0.03 -0.15 0.24 -0.04 2.70 2.72 1x9fA1 THR 87 H -0.01 0.24 -0.10 -0.55 8.28 7.86 1x9fA1 THR 87 HA -0.04 0.14 0.12 -0.75 4.39 3.86 1x9fA1 THR 87 HB -0.02 0.03 0.02 -0.04 4.32 4.30 1x9fA1 THR 87 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 1x9fA1 LEU 88 H -0.01 0.09 -0.15 -0.55 8.37 7.75 1x9fA1 LEU 88 HA -0.02 0.13 0.63 -0.75 4.35 4.35 1x9fA1 LEU 88 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 1x9fA1 LEU 88 HB3 -0.01 0.05 0.01 -0.04 1.64 1.65 1x9fA1 LEU 88 HG -0.01 -0.05 0.01 -0.04 1.64 1.55 1x9fA1 LEU 88 HD13 -0.01 0.02 0.01 -0.04 0.93 0.90 1x9fA1 LEU 88 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 1x9fA1 VAL 89 H -0.02 0.12 -0.06 -0.55 8.24 7.73 1x9fA1 VAL 89 HA -0.01 0.04 0.52 -0.75 4.13 3.93 1x9fA1 VAL 89 HB -0.03 0.17 0.19 -0.04 2.12 2.40 1x9fA1 VAL 89 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.84 1x9fA1 VAL 89 HG23 -0.02 -0.02 0.07 -0.04 0.95 0.94 1x9fA1 LEU 90 H -0.03 0.67 -0.03 -0.55 8.37 8.44 1x9fA1 LEU 90 HA 0.00 0.02 0.35 -0.75 4.35 3.97 1x9fA1 LEU 90 HB2 -0.05 0.14 -0.07 -0.04 1.64 1.62 1x9fA1 LEU 90 HB3 -0.04 0.01 0.05 -0.04 1.64 1.62 1x9fA1 LEU 90 HG -0.06 0.00 -0.31 -0.04 1.64 1.23 1x9fA1 LEU 90 HD13 -0.07 -0.00 -0.06 -0.04 0.93 0.76 1x9fA1 LEU 90 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.63 1x9fA1 GLN 91 H -0.02 0.56 -0.19 -0.55 8.47 8.27 1x9fA1 GLN 91 HA -0.04 0.01 0.36 -0.75 4.36 3.93 1x9fA1 GLN 91 HB2 -0.03 0.08 0.19 -0.04 2.15 2.35 1x9fA1 GLN 91 HB3 -0.02 0.09 0.22 -0.04 2.02 2.27 1x9fA1 GLN 91 HG2 -0.03 -0.00 -0.13 -0.04 2.40 2.20 1x9fA1 GLN 91 HG3 -0.04 -0.02 0.04 -0.04 2.39 2.34 1x9fA1 GLN 91 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 1x9fA1 GLN 91 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 1x9fA1 SER 92 H -0.00 0.48 -0.13 -0.55 8.46 8.26 1x9fA1 SER 92 HA -0.00 0.01 0.47 -0.75 4.49 4.21 1x9fA1 SER 92 HB2 0.00 -0.00 0.15 -0.04 3.95 4.06 1x9fA1 SER 92 HB3 0.01 0.10 0.24 -0.04 3.93 4.24 1x9fA1 HIS 93 H 0.08 0.76 0.04 -0.55 8.41 8.75 1x9fA1 HIS 93 HA -0.01 -0.04 0.38 -0.75 4.63 4.21 1x9fA1 HIS 93 HB2 -0.06 -0.02 0.07 -0.04 3.26 3.21 1x9fA1 HIS 93 HB3 -0.05 0.11 0.08 -0.04 3.20 3.29 1x9fA1 HIS 93 HD2 -0.06 0.03 -0.17 -0.04 6.97 6.72 1x9fA1 HIS 93 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 1x9fA1 LEU 94 H -0.04 0.64 -0.29 -0.55 8.37 8.12 1x9fA1 LEU 94 HA -0.23 -0.03 0.39 -0.75 4.35 3.73 1x9fA1 LEU 94 HB2 -0.08 0.27 0.15 -0.04 1.64 1.93 1x9fA1 LEU 94 HB3 -0.11 0.02 -0.02 -0.04 1.64 1.49 1x9fA1 LEU 94 HG -0.16 -0.02 0.02 -0.04 1.64 1.44 1x9fA1 LEU 94 HD13 -0.15 -0.03 0.01 -0.04 0.93 0.73 1x9fA1 LEU 94 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 1x9fA1 GLY 95 H -0.06 0.46 -0.17 -0.55 8.43 8.12 1x9fA1 GLY 95 HA2 -0.07 0.06 0.49 -0.51 4.01 3.98 1x9fA1 GLY 95 HA3 -0.04 0.06 0.33 -0.51 4.01 3.86 1x9fA1 HIS 96 H 0.02 0.36 -0.10 -0.55 8.41 8.15 1x9fA1 HIS 96 HA -0.04 0.01 0.49 -0.75 4.63 4.34 1x9fA1 HIS 96 HB2 -0.00 -0.02 0.12 -0.04 3.26 3.32 1x9fA1 HIS 96 HB3 -0.12 0.20 0.20 -0.04 3.20 3.44 1x9fA1 HIS 96 HD2 0.06 0.02 -0.23 -0.04 6.97 6.78 1x9fA1 HIS 96 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.71 1x9fA1 LEU 97 H -0.21 0.59 -0.08 -0.55 8.37 8.13 1x9fA1 LEU 97 HA 0.05 -0.01 0.43 -0.75 4.35 4.07 1x9fA1 LEU 97 HB2 -0.34 0.04 0.09 -0.04 1.64 1.39 1x9fA1 LEU 97 HB3 -0.14 0.12 0.07 -0.04 1.64 1.65 1x9fA1 LEU 97 HG 0.16 -0.01 -0.06 -0.04 1.64 1.70 1x9fA1 LEU 97 HD13 0.22 -0.01 0.01 -0.04 0.93 1.10 1x9fA1 LEU 97 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 1x9fA1 ALA 98 H -0.09 0.48 -0.19 -0.55 8.40 8.05 1x9fA1 ALA 98 HA -0.06 0.10 0.60 -0.75 4.34 4.23 1x9fA1 ALA 98 HB3 -0.09 0.03 0.21 -0.04 1.41 1.52 1x9fA1 ASP 99 H -0.07 0.60 -0.06 -0.55 8.40 8.32 1x9fA1 ASP 99 HA -0.04 -0.01 0.33 -0.75 4.63 4.16 1x9fA1 ASP 99 HB2 -0.17 0.10 0.16 -0.04 2.71 2.75 1x9fA1 ASP 99 HB3 -0.09 -0.07 0.04 -0.04 2.70 2.54 1x9fA1 GLN 100 H -0.10 0.48 -0.17 -0.55 8.47 8.12 1x9fA1 GLN 100 HA -0.09 0.00 0.47 -0.75 4.36 3.98 1x9fA1 GLN 100 HB2 -0.04 0.14 0.13 -0.04 2.15 2.34 1x9fA1 GLN 100 HB3 -0.13 -0.05 0.01 -0.04 2.02 1.81 1x9fA1 GLN 100 HG2 -0.11 -0.05 0.03 -0.04 2.40 2.23 1x9fA1 GLN 100 HG3 -0.30 0.15 0.05 -0.04 2.39 2.25 1x9fA1 GLN 100 HE21 0.17 -0.03 -0.03 -0.04 6.97 7.03 1x9fA1 GLN 100 HE22 0.06 -0.02 -0.02 -0.04 7.69 7.68 1x9fA1 HIS 101 H 0.14 0.44 -0.29 -0.55 8.41 8.16 1x9fA1 HIS 101 HA 0.08 0.07 0.67 -0.75 4.63 4.69 1x9fA1 HIS 101 HB2 0.08 0.18 0.13 -0.04 3.26 3.61 1x9fA1 HIS 101 HB3 0.22 -0.06 0.01 -0.04 3.20 3.32 1x9fA1 HIS 101 HD2 0.24 -0.04 -0.02 -0.04 6.97 7.11 1x9fA1 HIS 101 HE1 0.20 -0.06 -0.04 -0.04 7.75 7.81 1x9fA1 ILE 102 H 0.06 0.48 0.02 -0.55 8.25 8.27 1x9fA1 ILE 102 HA 0.05 0.12 0.52 -0.75 4.18 4.11 1x9fA1 ILE 102 HB -0.00 0.03 0.09 -0.04 1.89 1.97 1x9fA1 ILE 102 HG12 -0.00 0.01 -0.12 -0.04 1.49 1.34 1x9fA1 ILE 102 HG13 0.02 0.12 0.00 -0.04 1.21 1.31 1x9fA1 ILE 102 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 1x9fA1 ILE 102 HD13 -0.03 -0.05 -0.17 -0.04 0.88 0.59 1x9fA1 GLN 103 H -0.00 0.36 -0.37 -0.55 8.47 7.92 1x9fA1 GLN 103 HA -0.00 0.06 0.50 -0.75 4.36 4.16 1x9fA1 GLN 103 HB2 -0.03 0.13 0.08 -0.04 2.15 2.29 1x9fA1 GLN 103 HB3 -0.02 -0.09 0.12 -0.04 2.02 1.99 1x9fA1 GLN 103 HG2 -0.02 -0.05 -0.00 -0.04 2.40 2.29 1x9fA1 GLN 103 HG3 -0.02 0.11 0.00 -0.04 2.39 2.43 1x9fA1 GLN 103 HE21 -0.05 -0.08 -0.05 -0.04 6.97 6.76 1x9fA1 GLN 103 HE22 -0.05 0.03 -0.04 -0.04 7.69 7.60 1x9fA1 ARG 104 H 0.02 0.28 -0.78 -0.55 8.46 7.43 1x9fA1 ARG 104 HA -0.01 0.04 0.78 -0.75 4.34 4.40 1x9fA1 ARG 104 HB2 0.05 0.18 0.25 -0.04 1.90 2.33 1x9fA1 ARG 104 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.77 1x9fA1 ARG 104 HG2 -0.06 0.20 0.03 -0.04 1.67 1.80 1x9fA1 ARG 104 HG3 -0.06 -0.08 0.04 -0.04 1.67 1.53 1x9fA1 ARG 104 HD2 -0.06 -0.03 0.06 -0.04 3.22 3.15 1x9fA1 ARG 104 HD3 -0.03 0.09 0.05 -0.04 3.22 3.29 1x9fA1 LYS 105 H 0.01 0.13 -0.02 -0.55 8.42 7.98 1x9fA1 LYS 105 HA 0.03 0.14 0.56 -0.75 4.32 4.29 1x9fA1 LYS 105 HB2 0.01 0.05 0.10 -0.04 1.87 2.00 1x9fA1 LYS 105 HB3 0.01 -0.04 0.13 -0.04 1.79 1.85 1x9fA1 LYS 105 HG2 0.02 0.00 -0.23 -0.04 1.46 1.21 1x9fA1 LYS 105 HG3 0.02 0.01 0.05 -0.04 1.46 1.51 1x9fA1 LYS 105 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 1x9fA1 LYS 105 HD3 0.01 -0.01 0.00 -0.04 1.68 1.63 1x9fA1 LYS 105 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 1x9fA1 LYS 105 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1x9fA1 GLY 106 H 0.05 0.20 0.15 -0.55 8.43 8.29 1x9fA1 GLY 106 HA2 0.08 -0.06 0.32 -0.51 4.01 3.84 1x9fA1 GLY 106 HA3 0.07 0.18 0.79 -0.51 4.01 4.54 1x9fA1 VAL 107 H 0.11 0.51 -0.17 -0.55 8.24 8.14 1x9fA1 VAL 107 HA 0.34 -0.04 0.63 -0.75 4.13 4.31 1x9fA1 VAL 107 HB 0.22 0.27 0.16 -0.04 2.12 2.73 1x9fA1 VAL 107 HG13 0.40 -0.04 -0.11 -0.04 0.97 1.17 1x9fA1 VAL 107 HG23 0.16 -0.01 -0.00 -0.04 0.95 1.06 1x9fA1 THR 108 H 0.25 0.05 0.20 -0.55 8.28 8.23 1x9fA1 THR 108 HA 0.04 0.40 0.82 -0.75 4.39 4.90 1x9fA1 THR 108 HB -0.12 -0.14 0.13 -0.04 4.32 4.15 1x9fA1 THR 108 HG23 -0.12 0.12 -0.18 -0.04 1.22 1.01 1x9fA1 LYS 109 H -0.00 0.19 0.09 -0.55 8.42 8.13 1x9fA1 LYS 109 HA 0.08 0.17 0.50 -0.75 4.32 4.32 1x9fA1 LYS 109 HB2 -0.01 -0.08 0.15 -0.04 1.87 1.88 1x9fA1 LYS 109 HB3 -0.00 0.03 -0.02 -0.04 1.79 1.75 1x9fA1 LYS 109 HG2 -0.05 0.16 0.09 -0.04 1.46 1.62 1x9fA1 LYS 109 HG3 -0.02 -0.03 0.11 -0.04 1.46 1.47 1x9fA1 LYS 109 HD2 -0.02 -0.06 0.05 -0.04 1.69 1.62 1x9fA1 LYS 109 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.56 1x9fA1 LYS 109 HE2 -0.03 -0.07 0.03 -0.04 2.99 2.87 1x9fA1 LYS 109 HE3 -0.06 0.10 -0.00 -0.04 2.99 2.99 1x9fA1 GLU 110 H -0.07 0.10 -0.07 -0.55 8.60 8.02 1x9fA1 GLU 110 HA -0.01 0.10 0.39 -0.75 4.29 4.01 1x9fA1 GLU 110 HB2 -0.06 0.02 0.10 -0.04 2.09 2.11 1x9fA1 GLU 110 HB3 -0.24 0.02 0.01 -0.04 1.99 1.73 1x9fA1 GLU 110 HG2 0.11 -0.02 0.03 -0.04 2.34 2.42 1x9fA1 GLU 110 HG3 0.09 0.03 0.04 -0.04 2.34 2.46 1x9fA1 TYR 111 H -0.15 0.09 -0.36 -0.55 8.29 7.32 1x9fA1 TYR 111 HA -0.36 0.08 0.49 -0.75 4.56 4.02 1x9fA1 TYR 111 HB2 -0.01 0.11 0.13 -0.04 3.06 3.24 1x9fA1 TYR 111 HB3 -0.07 0.04 0.02 -0.04 2.98 2.93 1x9fA1 TYR 111 HD2 -0.04 -0.03 0.07 -0.04 7.15 7.11 1x9fA1 TYR 111 HE2 0.16 0.13 0.00 -0.04 6.85 7.11 1x9fA1 PHE 112 H 0.23 0.37 -0.20 -0.55 8.34 8.19 1x9fA1 PHE 112 HA 0.05 0.03 0.58 -0.75 4.62 4.53 1x9fA1 PHE 112 HB2 -0.04 0.08 0.16 -0.04 3.15 3.32 1x9fA1 PHE 112 HB3 -0.06 -0.01 -0.01 -0.04 3.06 2.93 1x9fA1 PHE 112 HD2 -0.04 0.05 -0.03 -0.04 7.28 7.22 1x9fA1 PHE 112 HE2 -0.14 0.02 -0.09 -0.04 7.38 7.13 1x9fA1 PHE 112 HZ -0.93 0.04 -0.08 -0.04 7.32 6.31 1x9fA1 ARG 113 H 0.05 0.51 -0.16 -0.55 8.46 8.31 1x9fA1 ARG 113 HA 0.01 0.04 0.53 -0.75 4.34 4.16 1x9fA1 ARG 113 HB2 0.01 0.02 0.09 -0.04 1.90 1.99 1x9fA1 ARG 113 HB3 -0.00 0.16 0.16 -0.04 1.80 2.07 1x9fA1 ARG 113 HG2 0.06 -0.05 -0.02 -0.04 1.67 1.61 1x9fA1 ARG 113 HG3 0.02 -0.00 0.02 -0.04 1.67 1.66 1x9fA1 ARG 113 HD2 0.14 0.01 -0.05 -0.04 3.22 3.27 1x9fA1 ARG 113 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.23 1x9fA1 GLY 114 H -0.23 0.48 -0.15 -0.55 8.43 7.99 1x9fA1 GLY 114 HA2 0.02 0.02 0.34 -0.51 4.01 3.87 1x9fA1 GLY 114 HA3 -0.53 0.09 0.29 -0.51 4.01 3.36 1x9fA1 ILE 115 H -0.05 0.56 -0.08 -0.55 8.25 8.13 1x9fA1 ILE 115 HA -0.10 0.04 0.48 -0.75 4.18 3.85 1x9fA1 ILE 115 HB -0.12 0.09 0.11 -0.04 1.89 1.93 1x9fA1 ILE 115 HG12 0.11 0.02 -0.04 -0.04 1.49 1.54 1x9fA1 ILE 115 HG13 0.01 -0.08 0.04 -0.04 1.21 1.14 1x9fA1 ILE 115 HG23 0.27 0.04 -0.06 -0.04 0.93 1.14 1x9fA1 ILE 115 HD13 -0.61 0.00 -0.06 -0.04 0.88 0.18 1x9fA1 GLY 116 H 0.19 0.44 -0.35 -0.55 8.43 8.17 1x9fA1 GLY 116 HA2 0.08 -0.01 0.45 -0.51 4.01 4.02 1x9fA1 GLY 116 HA3 0.25 0.13 0.28 -0.51 4.01 4.16 1x9fA1 GLU 117 H 0.09 0.52 -0.10 -0.55 8.60 8.56 1x9fA1 GLU 117 HA 0.10 -0.01 0.38 -0.75 4.29 4.00 1x9fA1 GLU 117 HB2 0.03 0.16 0.10 -0.04 2.09 2.33 1x9fA1 GLU 117 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 1x9fA1 GLU 117 HG2 0.10 -0.06 -0.00 -0.04 2.34 2.34 1x9fA1 GLU 117 HG3 0.10 0.16 0.05 -0.04 2.34 2.61 1x9fA1 ALA 118 H -0.02 0.43 -0.33 -0.55 8.40 7.94 1x9fA1 ALA 118 HA -0.12 0.03 0.43 -0.75 4.34 3.93 1x9fA1 ALA 118 HB3 -0.20 0.04 0.15 -0.04 1.41 1.36 1x9fA1 PHE 119 H 0.04 0.65 -0.05 -0.55 8.34 8.44 1x9fA1 PHE 119 HA -0.18 -0.02 0.53 -0.75 4.62 4.19 1x9fA1 PHE 119 HB2 -0.24 0.17 0.20 -0.04 3.15 3.23 1x9fA1 PHE 119 HB3 -0.10 -0.05 -0.02 -0.04 3.06 2.84 1x9fA1 PHE 119 HD2 -0.20 0.07 0.01 -0.04 7.28 7.11 1x9fA1 PHE 119 HE2 0.12 -0.01 -0.05 -0.04 7.38 7.40 1x9fA1 PHE 119 HZ 0.17 -0.00 -0.05 -0.04 7.32 7.40 1x9fA1 ALA 120 H 0.13 0.54 -0.21 -0.55 8.40 8.31 1x9fA1 ALA 120 HA 0.14 -0.04 0.36 -0.75 4.34 4.04 1x9fA1 ALA 120 HB3 0.16 0.02 0.06 -0.04 1.41 1.61 1x9fA1 ARG 121 H -0.02 0.31 -0.41 -0.55 8.46 7.78 1x9fA1 ARG 121 HA -0.00 0.05 0.65 -0.75 4.34 4.28 1x9fA1 ARG 121 HB2 -0.05 0.21 0.16 -0.04 1.90 2.18 1x9fA1 ARG 121 HB3 -0.05 0.02 0.03 -0.04 1.80 1.75 1x9fA1 ARG 121 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.59 1x9fA1 ARG 121 HG3 0.00 -0.03 0.06 -0.04 1.67 1.66 1x9fA1 ARG 121 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 1x9fA1 ARG 121 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 1x9fA1 VAL 122 H -0.13 0.49 -0.01 -0.55 8.24 8.05 1x9fA1 VAL 122 HA -0.12 0.08 0.48 -0.75 4.13 3.81 1x9fA1 VAL 122 HB -0.27 0.03 0.15 -0.04 2.12 1.99 1x9fA1 VAL 122 HG13 -0.20 -0.00 -0.15 -0.04 0.97 0.57 1x9fA1 VAL 122 HG23 -0.16 -0.00 -0.14 -0.04 0.95 0.60 1x9fA1 LEU 123 H -0.25 0.65 0.14 -0.55 8.37 8.36 1x9fA1 LEU 123 HA -0.41 -0.03 0.36 -0.75 4.35 3.51 1x9fA1 LEU 123 HB2 -0.76 0.13 0.09 -0.04 1.64 1.06 1x9fA1 LEU 123 HB3 -1.59 -0.07 -0.04 -0.04 1.64 -0.10 1x9fA1 LEU 123 HG -0.23 0.06 0.11 -0.04 1.64 1.53 1x9fA1 LEU 123 HD13 -1.46 -0.02 -0.06 -0.04 0.93 -0.65 1x9fA1 LEU 123 HD23 -0.27 -0.02 -0.01 -0.04 0.89 0.55 1x9fA1 PRO 124 HA -0.08 0.11 0.45 -0.51 4.44 4.41 1x9fA1 PRO 124 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 1x9fA1 PRO 124 HB3 0.17 -0.10 0.11 -0.04 2.02 2.17 1x9fA1 PRO 124 HG2 -0.02 0.27 -0.15 -0.04 2.03 2.08 1x9fA1 PRO 124 HG3 0.08 0.18 0.08 -0.04 2.03 2.32 1x9fA1 PRO 124 HD2 -0.15 -0.00 -0.67 -0.04 3.68 2.81 1x9fA1 PRO 124 HD3 -0.03 0.01 -0.01 -0.04 3.65 3.58 1x9fA1 GLN 125 H -0.14 0.49 -0.55 -0.55 8.47 7.72 1x9fA1 GLN 125 HA -0.06 0.07 0.73 -0.75 4.36 4.34 1x9fA1 GLN 125 HB2 -0.10 0.24 0.16 -0.04 2.15 2.41 1x9fA1 GLN 125 HB3 -0.07 -0.10 0.05 -0.04 2.02 1.86 1x9fA1 GLN 125 HG2 -0.04 -0.08 0.03 -0.04 2.40 2.28 1x9fA1 GLN 125 HG3 -0.05 0.05 -0.02 -0.04 2.39 2.33 1x9fA1 GLN 125 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.84 1x9fA1 GLN 125 HE22 -0.04 -0.03 0.01 -0.04 7.69 7.59 1x9fA1 VAL 126 H -0.20 0.45 0.03 -0.55 8.24 7.96 1x9fA1 VAL 126 HA -0.11 0.15 0.91 -0.75 4.13 4.32 1x9fA1 VAL 126 HB -0.15 -0.05 0.11 -0.04 2.12 1.99 1x9fA1 VAL 126 HG13 -0.15 0.02 -0.06 -0.04 0.97 0.74 1x9fA1 VAL 126 HG23 -0.26 0.01 -0.02 -0.04 0.95 0.64 1x9fA1 LEU 127 H -0.21 0.49 0.07 -0.55 8.37 8.18 1x9fA1 LEU 127 HA -0.08 0.11 0.58 -0.75 4.35 4.20 1x9fA1 LEU 127 HB2 -0.07 0.00 0.07 -0.04 1.64 1.60 1x9fA1 LEU 127 HB3 -0.16 0.04 -0.24 -0.04 1.64 1.25 1x9fA1 LEU 127 HG -0.04 -0.03 -0.28 -0.04 1.64 1.26 1x9fA1 LEU 127 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.77 1x9fA1 LEU 127 HD23 -0.53 0.04 -0.08 -0.04 0.89 0.28 1x9fA1 SER 128 H -0.01 0.12 0.08 -0.55 8.46 8.10 1x9fA1 SER 128 HA 0.04 0.20 0.79 -0.75 4.49 4.77 1x9fA1 SER 128 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 1x9fA1 SER 128 HB3 0.03 -0.08 0.13 -0.04 3.93 3.96 1x9fA1 CYS 129 H 0.07 0.14 0.14 -0.55 8.50 8.30 1x9fA1 CYS 129 HA 0.07 0.00 0.28 -0.75 4.58 4.19 1x9fA1 CYS 129 HB2 0.11 0.20 0.08 -0.04 2.97 3.32 1x9fA1 CYS 129 HB3 0.09 -0.04 0.19 -0.04 2.97 3.17 1x9fA1 PHE 130 H 0.20 0.12 -0.24 -0.55 8.34 7.87 1x9fA1 PHE 130 HA 0.05 0.13 0.58 -0.75 4.62 4.62 1x9fA1 PHE 130 HB2 -0.03 0.17 -0.23 -0.04 3.15 3.02 1x9fA1 PHE 130 HB3 -0.02 0.01 0.04 -0.04 3.06 3.06 1x9fA1 PHE 130 HD2 -0.03 0.03 -0.10 -0.04 7.28 7.14 1x9fA1 PHE 130 HE2 -0.12 0.04 -0.10 -0.04 7.38 7.16 1x9fA1 PHE 130 HZ -0.90 -0.00 -0.12 -0.04 7.32 6.26 1x9fA1 ASN 131 H -0.18 0.24 0.05 -0.55 8.53 8.10 1x9fA1 ASN 131 HA -0.15 0.11 0.62 -0.75 4.76 4.59 1x9fA1 ASN 131 HB2 -0.04 0.14 0.08 -0.04 2.88 3.03 1x9fA1 ASN 131 HB3 -0.09 0.00 0.19 -0.04 2.79 2.85 1x9fA1 ASN 131 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 1x9fA1 ASN 131 HD22 -0.01 0.09 0.03 -0.04 7.74 7.81 1x9fA1 VAL 132 H -0.24 0.40 0.13 -0.55 8.24 7.98 1x9fA1 VAL 132 HA -0.43 0.08 0.24 -0.75 4.13 3.27 1x9fA1 VAL 132 HB 0.07 0.12 0.08 -0.04 2.12 2.35 1x9fA1 VAL 132 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 1x9fA1 VAL 132 HG23 0.19 0.03 0.03 -0.04 0.95 1.15 1x9fA1 ASP 133 H -0.07 0.09 -0.16 -0.55 8.40 7.71 1x9fA1 ASP 133 HA -0.01 0.13 0.45 -0.75 4.63 4.45 1x9fA1 ASP 133 HB2 -0.03 -0.06 0.08 -0.04 2.71 2.65 1x9fA1 ASP 133 HB3 -0.02 0.05 -0.05 -0.04 2.70 2.64 1x9fA1 ALA 134 H -0.05 0.10 -0.18 -0.55 8.40 7.72 1x9fA1 ALA 134 HA -0.03 0.04 0.43 -0.75 4.34 4.03 1x9fA1 ALA 134 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1x9fA1 TRP 135 H 0.07 0.49 -0.18 -0.55 7.97 7.81 1x9fA1 TRP 135 HA 0.02 0.02 0.38 -0.75 4.62 4.29 1x9fA1 TRP 135 HB2 -0.04 -0.00 0.01 -0.04 3.23 3.15 1x9fA1 TRP 135 HB3 -0.09 0.08 0.09 -0.04 3.23 3.28 1x9fA1 TRP 135 HD1 0.08 0.05 -0.25 -0.04 7.22 7.07 1x9fA1 TRP 135 HE1 -0.49 0.01 -0.09 -0.04 10.20 9.59 1x9fA1 TRP 135 HE3 0.25 -0.02 -0.02 -0.04 7.59 7.76 1x9fA1 TRP 135 HZ2 -0.94 0.01 -0.03 -0.04 7.44 6.44 1x9fA1 TRP 135 HZ3 0.10 0.04 -0.03 -0.04 7.13 7.20 1x9fA1 TRP 135 HH2 -0.26 0.03 -0.04 -0.04 7.19 6.88 1x9fA1 ASN 136 H 0.15 0.64 -0.15 -0.55 8.53 8.62 1x9fA1 ASN 136 HA 0.11 0.01 0.35 -0.75 4.76 4.47 1x9fA1 ASN 136 HB2 -0.03 0.07 0.18 -0.04 2.88 3.06 1x9fA1 ASN 136 HB3 -0.27 -0.03 -0.02 -0.04 2.79 2.43 1x9fA1 ASN 136 HD21 0.15 -0.02 -0.04 -0.04 7.03 7.08 1x9fA1 ASN 136 HD22 0.06 -0.06 -0.08 -0.04 7.74 7.61 1x9fA1 ARG 137 H -0.08 0.51 -0.14 -0.55 8.46 8.19 1x9fA1 ARG 137 HA -0.14 0.08 0.34 -0.75 4.34 3.87 1x9fA1 ARG 137 HB2 -0.07 0.10 0.17 -0.04 1.90 2.06 1x9fA1 ARG 137 HB3 -0.07 -0.07 -0.12 -0.04 1.80 1.50 1x9fA1 ARG 137 HG2 -0.05 0.17 -0.30 -0.04 1.67 1.45 1x9fA1 ARG 137 HG3 -0.08 -0.01 -0.03 -0.04 1.67 1.51 1x9fA1 ARG 137 HD2 -0.04 0.03 -0.00 -0.04 3.22 3.16 1x9fA1 ARG 137 HD3 -0.05 -0.00 -0.02 -0.04 3.22 3.10 1x9fA1 CYS 138 H -0.15 0.44 -0.18 -0.55 8.50 8.06 1x9fA1 CYS 138 HA -0.14 0.02 0.45 -0.75 4.58 4.15 1x9fA1 CYS 138 HB2 -0.28 0.13 0.11 -0.04 2.97 2.90 1x9fA1 CYS 138 HB3 -0.25 -0.01 -0.02 -0.04 2.97 2.65 1x9fA1 PHE 139 H -0.31 0.72 0.02 -0.55 8.34 8.21 1x9fA1 PHE 139 HA -0.44 0.01 0.51 -0.75 4.62 3.94 1x9fA1 PHE 139 HB2 -1.33 0.06 0.10 -0.04 3.15 1.95 1x9fA1 PHE 139 HB3 -0.24 0.04 0.07 -0.04 3.06 2.89 1x9fA1 PHE 139 HD2 -0.35 0.02 -0.10 -0.04 7.28 6.82 1x9fA1 PHE 139 HE2 -0.10 0.01 -0.06 -0.04 7.38 7.19 1x9fA1 PHE 139 HZ 0.14 -0.00 -0.11 -0.04 7.32 7.30 1x9fA1 HIS 140 H 0.22 0.72 -0.19 -0.55 8.41 8.61 1x9fA1 HIS 140 HA -0.02 -0.00 0.50 -0.75 4.63 4.35 1x9fA1 HIS 140 HB2 -0.02 0.19 0.14 -0.04 3.26 3.53 1x9fA1 HIS 140 HB3 -0.02 -0.05 -0.01 -0.04 3.20 3.08 1x9fA1 HIS 140 HD2 0.04 -0.02 -0.02 -0.04 6.97 6.93 1x9fA1 HIS 140 HE1 0.16 -0.04 -0.05 -0.04 7.75 7.78 1x9fA1 ARG 141 H -0.05 0.40 -0.20 -0.55 8.46 8.06 1x9fA1 ARG 141 HA -0.07 0.02 0.40 -0.75 4.34 3.94 1x9fA1 ARG 141 HB2 -0.07 0.13 0.20 -0.04 1.90 2.11 1x9fA1 ARG 141 HB3 -0.13 0.09 0.16 -0.04 1.80 1.88 1x9fA1 ARG 141 HG2 -0.07 -0.01 0.09 -0.04 1.67 1.65 1x9fA1 ARG 141 HG3 -0.07 -0.11 0.08 -0.04 1.67 1.53 1x9fA1 ARG 141 HD2 -0.10 -0.01 -0.05 -0.04 3.22 3.02 1x9fA1 ARG 141 HD3 -0.12 0.03 -0.33 -0.04 3.22 2.76 1x9fA1 LEU 142 H -0.25 0.54 -0.15 -0.55 8.37 7.97 1x9fA1 LEU 142 HA -0.22 0.02 0.44 -0.75 4.35 3.84 1x9fA1 LEU 142 HB2 -0.53 0.10 0.18 -0.04 1.64 1.35 1x9fA1 LEU 142 HB3 -0.36 -0.04 -0.00 -0.04 1.64 1.20 1x9fA1 LEU 142 HG -0.28 0.16 0.04 -0.04 1.64 1.52 1x9fA1 LEU 142 HD13 -0.38 -0.02 -0.08 -0.04 0.93 0.41 1x9fA1 LEU 142 HD23 -0.19 -0.01 -0.04 -0.04 0.89 0.60 1x9fA1 VAL 143 H -0.42 0.66 -0.06 -0.55 8.24 7.87 1x9fA1 VAL 143 HA -0.41 -0.03 0.36 -0.75 4.13 3.29 1x9fA1 VAL 143 HB -0.28 0.14 0.17 -0.04 2.12 2.11 1x9fA1 VAL 143 HG13 -0.11 -0.00 -0.22 -0.04 0.97 0.59 1x9fA1 VAL 143 HG23 -0.36 -0.00 0.03 -0.04 0.95 0.57 1x9fA1 ALA 144 H -0.18 0.66 -0.26 -0.55 8.40 8.07 1x9fA1 ALA 144 HA -0.13 -0.02 0.34 -0.75 4.34 3.77 1x9fA1 ALA 144 HB3 -0.08 0.04 0.07 -0.04 1.41 1.40 1x9fA1 ARG 145 H -0.18 0.40 -0.25 -0.55 8.46 7.89 1x9fA1 ARG 145 HA -0.12 0.03 0.51 -0.75 4.34 4.01 1x9fA1 ARG 145 HB2 -0.12 -0.02 0.10 -0.04 1.90 1.82 1x9fA1 ARG 145 HB3 -0.16 0.14 0.15 -0.04 1.80 1.90 1x9fA1 ARG 145 HG2 -0.10 -0.02 -0.03 -0.04 1.67 1.47 1x9fA1 ARG 145 HG3 -0.13 0.03 -0.31 -0.04 1.67 1.23 1x9fA1 ARG 145 HD2 -0.09 -0.00 0.11 -0.04 3.22 3.19 1x9fA1 ARG 145 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.09 1x9fA1 ILE 146 H -0.29 0.44 -0.04 -0.55 8.25 7.81 1x9fA1 ILE 146 HA -0.24 0.06 0.37 -0.75 4.18 3.61 1x9fA1 ILE 146 HB -0.67 0.01 0.09 -0.04 1.89 1.29 1x9fA1 ILE 146 HG12 -0.22 -0.02 -0.00 -0.04 1.49 1.21 1x9fA1 ILE 146 HG13 -0.27 0.18 0.07 -0.04 1.21 1.15 1x9fA1 ILE 146 HG23 -0.50 -0.02 -0.18 -0.04 0.93 0.19 1x9fA1 ILE 146 HD13 -0.23 -0.04 -0.15 -0.04 0.88 0.42 1x9fA1 ALA 147 H -0.40 0.66 -0.25 -0.55 8.40 7.87 1x9fA1 ALA 147 HA -0.30 0.14 0.63 -0.75 4.34 4.05 1x9fA1 ALA 147 HB3 -0.39 -0.02 0.04 -0.04 1.41 1.00 1x9fA1 LYS 148 H -0.17 0.42 -0.53 -0.55 8.42 7.59 1x9fA1 LYS 148 HA -0.09 0.04 0.36 -0.75 4.32 3.88 1x9fA1 LYS 148 HB2 -0.10 0.15 0.22 -0.04 1.87 2.10 1x9fA1 LYS 148 HB3 -0.08 -0.04 0.10 -0.04 1.79 1.73 1x9fA1 LYS 148 HG2 -0.05 -0.04 -0.07 -0.04 1.46 1.26 1x9fA1 LYS 148 HG3 -0.06 -0.02 0.07 -0.04 1.46 1.41 1x9fA1 LYS 148 HD2 -0.05 -0.06 -0.00 -0.04 1.69 1.54 1x9fA1 LYS 148 HD3 -0.06 0.01 0.03 -0.04 1.68 1.61 1x9fA1 LYS 148 HE2 -0.06 0.07 0.01 -0.04 2.99 2.97 1x9fA1 LYS 148 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.83 1x9fA1 ASP 149 H -0.08 0.16 -0.23 -0.55 8.40 7.70 1x9fA1 ASP 149 HA -0.03 0.17 0.74 -0.75 4.63 4.75 1x9fA1 ASP 149 HB2 -0.04 0.03 0.01 -0.04 2.71 2.67 1x9fA1 ASP 149 HB3 -0.02 0.00 0.13 -0.04 2.70 2.77 1x9fA1 LEU 150 H -0.05 0.31 -0.37 -0.55 8.37 7.71 1x9fA1 LEU 150 HA 0.01 0.15 0.30 -0.75 4.35 4.05 1x9fA1 LEU 150 HB2 -0.03 0.07 0.02 -0.04 1.64 1.66 1x9fA1 LEU 150 HB3 0.06 -0.11 -0.21 -0.04 1.64 1.34 1x9fA1 LEU 150 HG -0.05 0.01 -0.05 -0.04 1.64 1.51 1x9fA1 LEU 150 HD13 0.05 -0.04 -0.24 -0.04 0.93 0.66 1x9fA1 LEU 150 HD23 0.10 0.04 -0.18 -0.04 0.89 0.81 1x9fA1 PRO 151 HA -0.01 -0.22 0.01 -0.51 4.44 3.70 1x9fA1 PRO 151 HB2 -0.01 0.05 0.09 -0.04 2.28 2.36 1x9fA1 PRO 151 HB3 -0.02 -0.07 0.10 -0.04 2.02 1.99 1x9fA1 PRO 151 HG2 -0.01 0.08 -0.06 -0.04 2.03 2.00 1x9fA1 PRO 151 HG3 -0.02 0.06 0.03 -0.04 2.03 2.06 1x9fA1 PRO 151 HD2 -0.02 0.09 -0.53 -0.04 3.68 3.18 1x9fA1 PRO 151 HD3 -0.03 0.16 0.05 -0.04 3.65 3.80