============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 3 0.840 11.075 27.991 48.489 -99.200 -91.000 TYR 5 0.840 23.025 26.343 53.519 -99.200 -91.000 PHE 6 1.000 25.012 31.443 54.931 -99.200 -91.000 TYR 12 0.840 28.930 32.379 44.296 -99.200 -91.000 TYR 25 0.840 16.535 36.182 42.041 -99.200 -91.000 HIS 31 0.900 18.053 27.501 58.893 -99.200 -91.000 TYR 52 0.840 11.397 27.251 33.834 -99.200 -91.000 HIS 57 0.900 12.674 35.554 31.774 -99.200 -91.000 PHE 67 1.000 32.805 21.521 18.811 -99.200 -91.000 HIS 81 0.900 29.489 21.456 44.861 -99.200 -91.000 PHE 96 1.000 36.026 4.662 54.088 -99.200 -91.000 TRP 106 1.040 37.165 13.220 49.084 -99.200 -91.000 TRP6 106 1.020 36.912 11.006 48.298 -99.200 -91.000 TYR 107 0.840 36.787 20.560 49.184 -99.200 -91.000 HIS 108 0.900 43.684 21.216 49.344 -99.200 -91.000 HIS 109 0.900 42.623 12.891 43.503 -99.200 -91.000 TRP 110 1.040 37.749 13.940 44.630 -99.200 -91.000 TRP6 110 1.020 38.347 12.230 43.128 -99.200 -91.000 PHE 115 1.000 39.578 24.545 40.185 -99.200 -91.000 PHE 118 1.000 36.478 25.390 33.586 -99.200 -91.000 PHE 133 1.000 33.709 30.894 22.411 -99.200 -91.000 TYR 149 0.840 32.841 31.233 48.460 -99.200 -91.000 HIS 152 0.900 41.093 31.259 45.911 -99.200 -91.000 PHE 154 1.000 36.615 22.924 52.024 -99.200 -91.000 HIS 155 0.900 43.394 25.439 53.823 -99.200 -91.000 PHE 156 1.000 43.934 22.972 44.354 -99.200 -91.000 TYR 160 0.840 44.754 24.480 38.378 -99.200 -91.000 TYR 169 0.840 35.748 40.489 33.043 -99.200 -91.000 PHE 176 1.000 30.124 35.976 37.355 -99.200 -91.000 HIS 177 0.900 30.671 42.585 45.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nivA1 ILE 2 HA 0.03 0.12 0.37 -0.75 4.18 3.94 3nivA1 ILE 2 HB 0.11 -0.06 0.18 -0.04 1.89 2.07 3nivA1 ILE 2 HG12 -0.01 0.02 0.02 -0.04 1.49 1.48 3nivA1 ILE 2 HG13 0.04 -0.01 0.06 -0.04 1.21 1.26 3nivA1 ILE 2 HG23 -0.21 -0.01 -0.27 -0.04 0.93 0.40 3nivA1 ILE 2 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.81 3nivA1 LEU 3 H 0.10 0.46 0.22 -0.55 8.37 8.61 3nivA1 LEU 3 HA 0.10 0.19 1.02 -0.75 4.35 4.90 3nivA1 LEU 3 HB2 0.03 0.02 -0.01 -0.04 1.64 1.64 3nivA1 LEU 3 HB3 0.19 -0.08 0.03 -0.04 1.64 1.75 3nivA1 LEU 3 HG 0.08 -0.02 -0.50 -0.04 1.64 1.15 3nivA1 LEU 3 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 3nivA1 LEU 3 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 3nivA1 TYR 4 H 0.29 0.71 0.36 -0.55 8.29 9.10 3nivA1 TYR 4 HA 0.04 0.20 0.99 -0.75 4.56 5.03 3nivA1 TYR 4 HB2 0.02 0.05 0.22 -0.04 3.06 3.31 3nivA1 TYR 4 HB3 0.02 -0.02 0.01 -0.04 2.98 2.94 3nivA1 TYR 4 HD2 0.01 0.06 -0.10 -0.04 7.15 7.08 3nivA1 TYR 4 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.68 3nivA1 ASP 5 H 0.09 0.79 0.32 -0.55 8.40 9.06 3nivA1 ASP 5 HA 0.12 0.08 0.94 -0.75 4.63 5.02 3nivA1 ASP 5 HB2 0.08 0.01 -0.31 -0.04 2.71 2.44 3nivA1 ASP 5 HB3 0.07 -0.03 -0.13 -0.04 2.70 2.56 3nivA1 TYR 6 H 0.20 0.15 0.18 -0.55 8.29 8.27 3nivA1 TYR 6 HA 0.11 0.33 0.99 -0.75 4.56 5.24 3nivA1 TYR 6 HB2 0.06 0.18 0.05 -0.04 3.06 3.31 3nivA1 TYR 6 HB3 0.04 -0.13 0.16 -0.04 2.98 3.01 3nivA1 TYR 6 HD2 0.07 0.16 0.12 -0.04 7.15 7.46 3nivA1 TYR 6 HE2 0.07 0.03 -0.04 -0.04 6.85 6.87 3nivA1 PHE 7 H 0.14 0.24 0.14 -0.55 8.34 8.31 3nivA1 PHE 7 HA -0.17 0.16 0.12 -0.75 4.62 3.97 3nivA1 PHE 7 HB2 -0.15 0.10 0.11 -0.04 3.15 3.18 3nivA1 PHE 7 HB3 -0.11 0.03 0.06 -0.04 3.06 3.00 3nivA1 PHE 7 HD2 -0.10 0.04 -0.01 -0.04 7.28 7.16 3nivA1 PHE 7 HE2 0.03 -0.00 -0.05 -0.04 7.38 7.32 3nivA1 PHE 7 HZ 0.02 -0.00 -0.04 -0.04 7.32 7.26 3nivA1 ARG 8 H -1.90 0.04 -0.20 -0.55 8.46 5.84 3nivA1 ARG 8 HA -0.53 0.21 0.70 -0.75 4.34 3.97 3nivA1 ARG 8 HB2 -0.82 -0.03 0.01 -0.04 1.90 1.03 3nivA1 ARG 8 HB3 -0.27 0.01 0.14 -0.04 1.80 1.64 3nivA1 ARG 8 HG2 -1.06 0.06 -0.07 -0.04 1.67 0.56 3nivA1 ARG 8 HG3 -1.84 -0.04 -0.02 -0.04 1.67 -0.27 3nivA1 ARG 8 HD2 -0.08 -0.03 0.00 -0.04 3.22 3.08 3nivA1 ARG 8 HD3 -0.14 0.03 0.01 -0.04 3.22 3.08 3nivA1 SER 9 H -0.30 0.46 -0.38 -0.55 8.46 7.70 3nivA1 SER 9 HA 0.12 0.09 0.65 -0.75 4.49 4.60 3nivA1 SER 9 HB2 0.31 0.03 0.05 -0.04 3.95 4.31 3nivA1 SER 9 HB3 0.10 0.25 0.20 -0.04 3.93 4.44 3nivA1 THR 10 H 0.13 0.20 0.23 -0.55 8.28 8.29 3nivA1 THR 10 HA 0.06 0.15 0.53 -0.75 4.39 4.39 3nivA1 THR 10 HB -0.45 -0.08 0.15 -0.04 4.32 3.90 3nivA1 THR 10 HG23 -0.29 0.02 -0.14 -0.04 1.22 0.77 3nivA1 ALA 11 H 0.10 0.12 0.04 -0.55 8.40 8.11 3nivA1 ALA 11 HA 0.01 0.09 0.48 -0.75 4.34 4.17 3nivA1 ALA 11 HB3 0.09 0.01 0.16 -0.04 1.41 1.63 3nivA1 CYS 12 H 0.07 0.03 -0.43 -0.55 8.50 7.62 3nivA1 CYS 12 HA 0.05 0.01 0.38 -0.75 4.58 4.26 3nivA1 CYS 12 HB2 0.05 0.19 0.13 -0.04 2.97 3.31 3nivA1 CYS 12 HB3 0.06 0.05 0.01 -0.04 2.97 3.04 3nivA1 TYR 13 H 0.11 0.31 -0.26 -0.55 8.29 7.89 3nivA1 TYR 13 HA -0.08 0.13 0.52 -0.75 4.56 4.38 3nivA1 TYR 13 HB2 -0.13 0.08 0.18 -0.04 3.06 3.15 3nivA1 TYR 13 HB3 -0.10 0.05 0.25 -0.04 2.98 3.14 3nivA1 TYR 13 HD2 -0.16 -0.02 0.06 -0.04 7.15 6.99 3nivA1 TYR 13 HE2 -0.12 0.01 -0.24 -0.04 6.85 6.46 3nivA1 ARG 14 H -0.01 0.45 -0.00 -0.55 8.46 8.35 3nivA1 ARG 14 HA -0.16 0.13 0.41 -0.75 4.34 3.96 3nivA1 ARG 14 HB2 -0.03 0.08 0.20 -0.04 1.90 2.10 3nivA1 ARG 14 HB3 -0.06 -0.06 -0.03 -0.04 1.80 1.61 3nivA1 ARG 14 HG2 -0.09 0.07 0.07 -0.04 1.67 1.68 3nivA1 ARG 14 HG3 -0.07 0.12 0.13 -0.04 1.67 1.81 3nivA1 ARG 14 HD2 -0.02 -0.07 0.13 -0.04 3.22 3.22 3nivA1 ARG 14 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.16 3nivA1 VAL 15 H -0.02 0.40 -0.11 -0.55 8.24 7.96 3nivA1 VAL 15 HA -0.06 -0.01 0.38 -0.75 4.13 3.69 3nivA1 VAL 15 HB -0.02 0.09 0.09 -0.04 2.12 2.24 3nivA1 VAL 15 HG13 -0.09 -0.01 -0.16 -0.04 0.97 0.68 3nivA1 VAL 15 HG23 -0.01 0.04 0.02 -0.04 0.95 0.97 3nivA1 ARG 16 H 0.00 0.58 -0.19 -0.55 8.46 8.30 3nivA1 ARG 16 HA -0.08 -0.05 0.34 -0.75 4.34 3.81 3nivA1 ARG 16 HB2 0.10 0.15 0.24 -0.04 1.90 2.35 3nivA1 ARG 16 HB3 0.07 -0.03 0.05 -0.04 1.80 1.85 3nivA1 ARG 16 HG2 0.07 -0.11 -0.01 -0.04 1.67 1.58 3nivA1 ARG 16 HG3 0.05 0.18 0.07 -0.04 1.67 1.92 3nivA1 ARG 16 HD2 0.07 -0.00 -0.03 -0.04 3.22 3.21 3nivA1 ARG 16 HD3 0.06 -0.15 -0.09 -0.04 3.22 3.00 3nivA1 ILE 17 H -0.09 0.62 -0.06 -0.55 8.25 8.17 3nivA1 ILE 17 HA -0.21 0.14 0.47 -0.75 4.18 3.83 3nivA1 ILE 17 HB -0.31 0.08 0.14 -0.04 1.89 1.76 3nivA1 ILE 17 HG12 -0.25 0.01 0.06 -0.04 1.49 1.27 3nivA1 ILE 17 HG13 -0.28 0.42 0.08 -0.04 1.21 1.39 3nivA1 ILE 17 HG23 -0.97 -0.04 -0.17 -0.04 0.93 -0.30 3nivA1 ILE 17 HD13 -0.61 -0.01 -0.01 -0.04 0.88 0.22 3nivA1 ALA 18 H -0.14 0.67 -0.05 -0.55 8.40 8.34 3nivA1 ALA 18 HA -0.10 -0.06 0.34 -0.75 4.34 3.76 3nivA1 ALA 18 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 3nivA1 LEU 19 H -0.16 0.59 -0.25 -0.55 8.37 8.01 3nivA1 LEU 19 HA -0.15 -0.00 0.33 -0.75 4.35 3.78 3nivA1 LEU 19 HB2 -0.42 0.14 0.07 -0.04 1.64 1.39 3nivA1 LEU 19 HB3 -0.57 0.01 -0.05 -0.04 1.64 0.99 3nivA1 LEU 19 HG -0.29 0.05 -0.05 -0.04 1.64 1.31 3nivA1 LEU 19 HD13 -1.04 -0.03 -0.14 -0.04 0.93 -0.33 3nivA1 LEU 19 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.50 3nivA1 ASN 20 H -0.07 0.41 -0.27 -0.55 8.53 8.06 3nivA1 ASN 20 HA 0.05 0.06 0.49 -0.75 4.76 4.60 3nivA1 ASN 20 HB2 -0.06 0.11 0.23 -0.04 2.88 3.12 3nivA1 ASN 20 HB3 0.01 -0.17 0.02 -0.04 2.79 2.61 3nivA1 ASN 20 HD21 0.07 -0.06 -0.17 -0.04 7.03 6.83 3nivA1 ASN 20 HD22 0.01 0.33 0.08 -0.04 7.74 8.12 3nivA1 LEU 21 H -0.09 0.69 0.05 -0.55 8.37 8.48 3nivA1 LEU 21 HA -0.00 -0.08 0.31 -0.75 4.35 3.82 3nivA1 LEU 21 HB2 -0.07 0.11 0.07 -0.04 1.64 1.72 3nivA1 LEU 21 HB3 -0.00 0.01 -0.09 -0.04 1.64 1.51 3nivA1 LEU 21 HG -0.22 0.11 -0.03 -0.04 1.64 1.45 3nivA1 LEU 21 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.66 3nivA1 LEU 21 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.90 3nivA1 LYS 22 H -0.04 0.40 -0.40 -0.55 8.42 7.83 3nivA1 LYS 22 HA -0.00 0.11 0.55 -0.75 4.32 4.22 3nivA1 LYS 23 H -0.01 0.66 -0.62 -0.55 8.42 7.90 3nivA1 LYS 23 HA 0.01 0.05 0.32 -0.75 4.32 3.95 3nivA1 LYS 23 HB2 -0.01 0.03 -0.23 -0.04 1.87 1.62 3nivA1 LYS 23 HB3 0.00 -0.11 0.14 -0.04 1.79 1.78 3nivA1 LYS 23 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 3nivA1 LYS 23 HG3 0.01 0.15 -0.09 -0.04 1.46 1.49 3nivA1 LYS 23 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 3nivA1 LYS 23 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 3nivA1 LYS 23 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 3nivA1 LYS 23 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 3nivA1 ILE 24 H -0.04 0.43 -0.20 -0.55 8.25 7.88 3nivA1 ILE 24 HA -0.19 0.07 0.73 -0.75 4.18 4.03 3nivA1 ILE 24 HB -0.09 -0.03 0.05 -0.04 1.89 1.78 3nivA1 ILE 24 HG12 -0.28 -0.08 -0.05 -0.04 1.49 1.04 3nivA1 ILE 24 HG13 -0.51 0.07 -0.07 -0.04 1.21 0.66 3nivA1 ILE 24 HG23 -0.12 -0.02 -0.25 -0.04 0.93 0.51 3nivA1 ILE 24 HD13 -0.09 -0.03 -0.24 -0.04 0.88 0.48 3nivA1 ALA 25 H -0.03 0.13 0.17 -0.55 8.40 8.13 3nivA1 ALA 25 HA 0.04 0.05 0.62 -0.75 4.34 4.29 3nivA1 ALA 25 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 3nivA1 TYR 26 H -0.03 0.18 0.17 -0.55 8.29 8.05 3nivA1 TYR 26 HA -0.00 0.22 0.69 -0.75 4.56 4.71 3nivA1 TYR 26 HB2 -0.00 -0.12 0.12 -0.04 3.06 3.02 3nivA1 TYR 26 HB3 -0.00 0.09 -0.20 -0.04 2.98 2.82 3nivA1 TYR 26 HD2 -0.02 0.12 -0.12 -0.04 7.15 7.09 3nivA1 TYR 26 HE2 -0.02 0.00 -0.14 -0.04 6.85 6.65 3nivA1 GLU 27 H 0.23 0.20 0.11 -0.55 8.60 8.60 3nivA1 GLU 27 HA -0.18 0.09 0.87 -0.75 4.29 4.31 3nivA1 GLU 27 HB2 -0.05 0.06 -0.17 -0.04 2.09 1.90 3nivA1 GLU 27 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 3nivA1 GLU 27 HG2 -0.07 -0.02 -0.21 -0.04 2.34 2.00 3nivA1 GLU 27 HG3 -0.07 0.04 -0.07 -0.04 2.34 2.20 3nivA1 LYS 28 H -0.13 0.15 0.18 -0.55 8.42 8.06 3nivA1 LYS 28 HA 0.03 0.18 0.57 -0.75 4.32 4.35 3nivA1 LYS 28 HB2 -0.02 0.01 0.04 -0.04 1.87 1.86 3nivA1 LYS 28 HB3 -0.05 0.00 0.06 -0.04 1.79 1.76 3nivA1 LYS 28 HG2 0.01 -0.05 -0.15 -0.04 1.46 1.23 3nivA1 LYS 28 HG3 0.07 -0.00 -0.04 -0.04 1.46 1.45 3nivA1 LYS 28 HD2 0.06 -0.03 -0.10 -0.04 1.69 1.58 3nivA1 LYS 28 HD3 0.15 0.02 -0.07 -0.04 1.68 1.74 3nivA1 LYS 28 HE2 0.01 0.08 -0.05 -0.04 2.99 2.99 3nivA1 LYS 28 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3nivA1 ILE 29 H -0.08 0.39 0.26 -0.55 8.25 8.26 3nivA1 ILE 29 HA -0.12 0.12 0.85 -0.75 4.18 4.28 3nivA1 ILE 29 HB -0.65 0.04 0.19 -0.04 1.89 1.43 3nivA1 ILE 29 HG12 -0.19 0.09 -0.04 -0.04 1.49 1.31 3nivA1 ILE 29 HG13 -0.32 0.07 -0.40 -0.04 1.21 0.52 3nivA1 ILE 29 HG23 -0.17 -0.02 -0.16 -0.04 0.93 0.54 3nivA1 ILE 29 HD13 -0.42 -0.02 -0.09 -0.04 0.88 0.31 3nivA1 GLU 30 H -0.04 0.17 0.10 -0.55 8.60 8.27 3nivA1 GLU 30 HA 0.04 0.27 0.70 -0.75 4.29 4.54 3nivA1 GLU 30 HB2 -0.03 -0.02 0.16 -0.04 2.09 2.16 3nivA1 GLU 30 HB3 0.01 0.01 0.04 -0.04 1.99 2.02 3nivA1 GLU 30 HG2 -0.02 -0.07 -0.05 -0.04 2.34 2.16 3nivA1 GLU 30 HG3 -0.03 0.07 -0.01 -0.04 2.34 2.33 3nivA1 VAL 31 H 0.08 0.68 0.43 -0.55 8.24 8.89 3nivA1 VAL 31 HA -0.22 0.16 0.85 -0.75 4.13 4.16 3nivA1 VAL 31 HB -0.01 -0.14 0.03 -0.04 2.12 1.97 3nivA1 VAL 31 HG13 0.12 0.05 -0.26 -0.04 0.97 0.84 3nivA1 VAL 31 HG23 0.08 0.05 -0.37 -0.04 0.95 0.66 3nivA1 HIS 32 H -0.14 0.09 0.04 -0.55 8.41 7.85 3nivA1 HIS 32 HA 0.05 0.15 0.79 -0.75 4.63 4.87 3nivA1 HIS 32 HB2 -0.02 -0.06 0.22 -0.04 3.26 3.36 3nivA1 HIS 32 HB3 -0.02 0.02 0.12 -0.04 3.20 3.28 3nivA1 HIS 32 HD2 0.03 0.02 0.04 -0.04 6.97 7.02 3nivA1 HIS 32 HE1 0.08 0.03 -0.05 -0.04 7.75 7.76 3nivA1 LEU 33 H 0.04 0.24 0.05 -0.55 8.37 8.15 3nivA1 LEU 33 HA -0.18 0.26 0.70 -0.75 4.35 4.37 3nivA1 LEU 33 HB2 -0.14 -0.02 -0.02 -0.04 1.64 1.43 3nivA1 LEU 33 HB3 -0.13 0.02 0.06 -0.04 1.64 1.56 3nivA1 LEU 33 HG -1.03 0.20 -0.46 -0.04 1.64 0.31 3nivA1 LEU 33 HD13 -0.20 -0.01 -0.07 -0.04 0.93 0.61 3nivA1 LEU 33 HD23 -0.20 -0.01 0.03 -0.04 0.89 0.67 3nivA1 LEU 53 HA -0.01 -0.12 0.22 -0.75 4.35 3.68 3nivA1 LEU 53 HB2 -0.04 -0.01 -0.02 -0.04 1.64 1.52 3nivA1 LEU 53 HB3 -0.02 0.03 -0.15 -0.04 1.64 1.46 3nivA1 LEU 53 HG -0.03 -0.00 -0.00 -0.04 1.64 1.56 3nivA1 LEU 53 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 3nivA1 LEU 53 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.84 3nivA1 VAL 54 H 0.02 0.14 0.10 -0.55 8.24 7.95 3nivA1 VAL 54 HA 0.07 0.14 0.70 -0.75 4.13 4.28 3nivA1 VAL 54 HB 0.13 -0.09 0.04 -0.04 2.12 2.17 3nivA1 VAL 54 HG13 0.11 0.05 -0.39 -0.04 0.97 0.71 3nivA1 VAL 54 HG23 0.07 -0.01 0.05 -0.04 0.95 1.02 3nivA1 PRO 55 HA 0.09 0.26 0.49 -0.51 4.44 4.77 3nivA1 PRO 55 HB2 0.03 0.11 -0.08 -0.04 2.28 2.30 3nivA1 PRO 55 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 3nivA1 PRO 55 HG2 0.03 -0.04 -0.04 -0.04 2.03 1.94 3nivA1 PRO 55 HG3 0.03 0.11 -0.18 -0.04 2.03 1.95 3nivA1 PRO 55 HD2 0.05 0.06 0.49 -0.04 3.68 4.24 3nivA1 PRO 55 HD3 0.07 -0.07 -0.13 -0.04 3.65 3.48 3nivA1 SER 56 H 0.10 0.41 0.33 -0.55 8.46 8.75 3nivA1 SER 56 HA 0.01 0.23 0.53 -0.75 4.49 4.50 3nivA1 SER 56 HB2 -0.04 -0.08 -0.07 -0.04 3.95 3.72 3nivA1 SER 56 HB3 -0.02 0.08 -0.16 -0.04 3.93 3.79 3nivA1 LEU 57 H -0.01 0.66 0.33 -0.55 8.37 8.80 3nivA1 LEU 57 HA 0.09 0.28 1.01 -0.75 4.35 4.98 3nivA1 LEU 57 HB2 -0.02 -0.06 0.02 -0.04 1.64 1.54 3nivA1 LEU 57 HB3 -0.08 -0.06 0.09 -0.04 1.64 1.55 3nivA1 LEU 57 HG 0.01 0.09 -0.15 -0.04 1.64 1.54 3nivA1 LEU 57 HD13 0.02 0.04 -0.11 -0.04 0.93 0.84 3nivA1 LEU 57 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 3nivA1 ASP 58 H 0.15 0.85 0.32 -0.55 8.40 9.17 3nivA1 ASP 58 HA 0.03 0.22 0.93 -0.75 4.63 5.05 3nivA1 ASP 58 HB2 0.18 -0.02 -0.08 -0.04 2.71 2.75 3nivA1 ASP 58 HB3 0.23 0.08 0.12 -0.04 2.70 3.09 3nivA1 ILE 59 H -0.01 0.96 0.10 -0.55 8.25 8.75 3nivA1 ILE 59 HA 0.05 0.18 0.82 -0.75 4.18 4.48 3nivA1 ILE 59 HB -0.04 -0.01 0.18 -0.04 1.89 1.98 3nivA1 ILE 59 HG12 -0.01 0.04 -0.16 -0.04 1.49 1.31 3nivA1 ILE 59 HG13 -0.08 -0.04 -0.43 -0.04 1.21 0.62 3nivA1 ILE 59 HG23 0.10 -0.00 -0.06 -0.04 0.93 0.92 3nivA1 ILE 59 HD13 -0.52 -0.01 -0.10 -0.04 0.88 0.21 3nivA1 ASN 60 H 0.05 0.28 0.02 -0.55 8.53 8.32 3nivA1 ASN 60 HA 0.03 0.04 0.31 -0.75 4.76 4.38 3nivA1 ASN 60 HB2 0.03 0.13 0.03 -0.04 2.88 3.02 3nivA1 ASN 60 HB3 0.03 -0.01 0.18 -0.04 2.79 2.95 3nivA1 ASN 60 HD21 0.04 0.02 -0.02 -0.04 7.03 7.03 3nivA1 ASN 60 HD22 0.04 0.01 -0.04 -0.04 7.74 7.70 3nivA1 GLY 61 H 0.03 0.11 -0.32 -0.55 8.43 7.71 3nivA1 GLY 61 HA2 0.02 -0.01 0.25 -0.51 4.01 3.75 3nivA1 GLY 61 HA3 0.01 0.15 0.54 -0.51 4.01 4.20 3nivA1 GLN 62 H 0.00 0.57 -0.72 -0.55 8.47 7.78 3nivA1 GLN 62 HA -0.02 0.07 0.68 -0.75 4.36 4.33 3nivA1 GLN 62 HB2 -0.02 0.19 0.15 -0.04 2.15 2.44 3nivA1 GLN 62 HB3 -0.04 -0.00 -0.03 -0.04 2.02 1.90 3nivA1 GLN 62 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 3nivA1 GLN 62 HG3 0.00 0.09 -0.01 -0.04 2.39 2.43 3nivA1 GLN 62 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 3nivA1 GLN 62 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 3nivA1 ILE 63 H -0.04 0.15 0.21 -0.55 8.25 8.02 3nivA1 ILE 63 HA -0.05 0.42 0.96 -0.75 4.18 4.76 3nivA1 ILE 63 HB -0.08 -0.00 -0.06 -0.04 1.89 1.70 3nivA1 ILE 63 HG12 -0.07 -0.05 -0.56 -0.04 1.49 0.77 3nivA1 ILE 63 HG13 -0.08 0.02 -0.16 -0.04 1.21 0.96 3nivA1 ILE 63 HG23 -0.06 -0.00 0.09 -0.04 0.93 0.92 3nivA1 ILE 63 HD13 -0.11 -0.00 -0.10 -0.04 0.88 0.62 3nivA1 LEU 64 H -0.06 0.59 0.34 -0.55 8.37 8.68 3nivA1 LEU 64 HA -0.07 0.10 0.92 -0.75 4.35 4.55 3nivA1 LEU 64 HB2 -0.18 0.02 -0.16 -0.04 1.64 1.28 3nivA1 LEU 64 HB3 -0.17 -0.01 0.11 -0.04 1.64 1.53 3nivA1 LEU 64 HG -0.08 0.10 -0.33 -0.04 1.64 1.29 3nivA1 LEU 64 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.79 3nivA1 LEU 64 HD23 -0.26 0.00 -0.13 -0.04 0.89 0.46 3nivA1 SER 65 H -0.04 0.14 0.14 -0.55 8.46 8.15 3nivA1 SER 65 HA -0.02 0.27 0.85 -0.75 4.49 4.84 3nivA1 SER 65 HB2 -0.02 -0.00 -0.05 -0.04 3.95 3.84 3nivA1 SER 65 HB3 -0.02 0.01 0.08 -0.04 3.93 3.96 3nivA1 GLN 66 H -0.00 0.20 0.07 -0.55 8.47 8.19 3nivA1 GLN 66 HA 0.01 -0.05 0.43 -0.75 4.36 3.99 3nivA1 GLN 66 HB2 -0.01 0.28 0.28 -0.04 2.15 2.67 3nivA1 GLN 66 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 3nivA1 GLN 66 HG2 -0.01 -0.09 -0.23 -0.04 2.40 2.03 3nivA1 GLN 66 HG3 -0.01 0.03 -0.05 -0.04 2.39 2.32 3nivA1 GLN 66 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 3nivA1 GLN 66 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 3nivA1 SER 67 H 0.02 0.11 0.11 -0.55 8.46 8.15 3nivA1 SER 67 HA 0.00 0.07 0.08 -0.75 4.49 3.89 3nivA1 SER 67 HB2 -0.00 0.05 0.15 -0.04 3.95 4.12 3nivA1 SER 67 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 3nivA1 ALA 69 HA 0.02 -0.09 0.32 -0.75 4.34 3.83 3nivA1 ALA 69 HB3 0.00 0.07 0.10 -0.04 1.41 1.54 3nivA1 ILE 70 H 0.01 0.80 -0.68 -0.55 8.25 7.84 3nivA1 ILE 70 HA 0.02 0.00 0.32 -0.75 4.18 3.77 3nivA1 ILE 70 HB 0.00 0.04 -0.07 -0.04 1.89 1.82 3nivA1 ILE 70 HG12 -0.03 -0.03 -0.18 -0.04 1.49 1.21 3nivA1 ILE 70 HG13 -0.01 0.20 -0.50 -0.04 1.21 0.85 3nivA1 ILE 70 HG23 -0.00 -0.02 -0.25 -0.04 0.93 0.62 3nivA1 ILE 70 HD13 0.00 -0.01 -0.35 -0.04 0.88 0.47 3nivA1 ILE 71 H 0.02 0.58 0.25 -0.55 8.25 8.55 3nivA1 ILE 71 HA 0.02 0.05 0.34 -0.75 4.18 3.83 3nivA1 ILE 71 HB 0.00 0.05 0.05 -0.04 1.89 1.95 3nivA1 ILE 71 HG12 -0.03 -0.02 -0.02 -0.04 1.49 1.38 3nivA1 ILE 71 HG13 -0.02 0.02 0.01 -0.04 1.21 1.18 3nivA1 ILE 71 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 3nivA1 ILE 71 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.67 3nivA1 ASP 72 H 0.04 0.17 -0.22 -0.55 8.40 7.84 3nivA1 ASP 72 HA 0.02 0.03 0.33 -0.75 4.63 4.26 3nivA1 ASP 72 HB2 0.04 0.11 0.08 -0.04 2.71 2.89 3nivA1 ASP 72 HB3 0.03 0.00 -0.05 -0.04 2.70 2.64 3nivA1 TYR 73 H 0.16 0.48 -0.31 -0.55 8.29 8.07 3nivA1 TYR 73 HA 0.00 0.00 0.46 -0.75 4.56 4.27 3nivA1 TYR 73 HB2 0.00 0.02 0.07 -0.04 3.06 3.11 3nivA1 TYR 73 HB3 0.00 0.20 0.15 -0.04 2.98 3.29 3nivA1 TYR 73 HD2 0.01 0.02 -0.10 -0.04 7.15 7.04 3nivA1 TYR 73 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.75 3nivA1 LEU 74 H 0.17 0.55 -0.06 -0.55 8.37 8.48 3nivA1 LEU 74 HA 0.06 -0.02 0.35 -0.75 4.35 3.98 3nivA1 LEU 74 HB2 0.03 0.10 0.13 -0.04 1.64 1.86 3nivA1 LEU 74 HB3 0.03 0.02 -0.03 -0.04 1.64 1.61 3nivA1 LEU 74 HG 0.13 0.29 0.08 -0.04 1.64 2.09 3nivA1 LEU 74 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.69 3nivA1 LEU 74 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.90 3nivA1 GLU 75 H 0.02 0.66 -0.15 -0.55 8.60 8.58 3nivA1 GLU 75 HA 0.01 0.12 0.23 -0.75 4.29 3.90 3nivA1 GLU 75 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 3nivA1 GLU 75 HB3 -0.00 0.13 0.05 -0.04 1.99 2.13 3nivA1 GLU 75 HG2 0.00 -0.07 -0.04 -0.04 2.34 2.19 3nivA1 GLU 75 HG3 -0.00 0.05 -0.08 -0.04 2.34 2.27 3nivA1 GLU 76 H -0.08 0.36 -0.60 -0.55 8.60 7.73 3nivA1 GLU 76 HA -0.06 0.03 0.51 -0.75 4.29 4.02 3nivA1 GLU 76 HB2 -0.05 -0.06 0.05 -0.04 2.09 1.99 3nivA1 GLU 76 HB3 -0.14 0.11 0.21 -0.04 1.99 2.13 3nivA1 GLU 76 HG2 -0.15 -0.04 -0.09 -0.04 2.34 2.03 3nivA1 GLU 76 HG3 -0.10 -0.01 -0.16 -0.04 2.34 2.03 3nivA1 ILE 77 H -0.28 0.56 0.09 -0.55 8.25 8.07 3nivA1 ILE 77 HA -0.22 0.05 0.60 -0.75 4.18 3.85 3nivA1 ILE 77 HB -0.30 -0.07 0.09 -0.04 1.89 1.57 3nivA1 ILE 77 HG12 -0.32 0.18 0.06 -0.04 1.49 1.37 3nivA1 ILE 77 HG13 -0.04 0.05 -0.17 -0.04 1.21 1.02 3nivA1 ILE 77 HG23 -0.56 0.00 0.00 -0.04 0.93 0.33 3nivA1 ILE 77 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.72 3nivA1 HIS 78 H -0.03 0.75 -0.21 -0.55 8.41 8.38 3nivA1 HIS 78 HA -0.03 0.00 0.87 -0.75 4.63 4.71 3nivA1 HIS 78 HB2 -0.03 0.00 0.08 -0.04 3.26 3.27 3nivA1 HIS 78 HB3 -0.01 0.00 0.11 -0.04 3.20 3.25 3nivA1 HIS 78 HD2 -0.00 -0.04 0.04 -0.04 6.97 6.92 3nivA1 HIS 78 HE1 0.02 -0.04 -0.03 -0.04 7.75 7.65 3nivA1 PRO 79 HA 0.00 0.22 0.37 -0.51 4.44 4.52 3nivA1 PRO 79 HB2 -0.00 -0.08 -0.07 -0.04 2.28 2.09 3nivA1 PRO 79 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 3nivA1 PRO 79 HG2 -0.04 -0.07 0.01 -0.04 2.03 1.90 3nivA1 PRO 79 HG3 -0.04 0.23 0.02 -0.04 2.03 2.19 3nivA1 PRO 79 HD2 -0.04 0.02 0.02 -0.04 3.68 3.63 3nivA1 PRO 79 HD3 -0.10 0.18 -0.94 -0.04 3.65 2.75 3nivA1 GLU 80 H 0.05 0.00 -0.38 -0.55 8.60 7.72 3nivA1 GLU 80 HA 0.03 0.06 0.35 -0.75 4.29 3.97 3nivA1 GLU 80 HB2 0.06 0.07 0.03 -0.04 2.09 2.21 3nivA1 GLU 80 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 3nivA1 GLU 80 HG2 0.04 -0.01 0.02 -0.04 2.34 2.34 3nivA1 GLU 80 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.30 3nivA1 PRO 82 HA 0.02 0.02 0.27 -0.51 4.44 4.24 3nivA1 PRO 82 HB2 0.03 0.07 0.01 -0.04 2.28 2.35 3nivA1 PRO 82 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 3nivA1 PRO 82 HG2 0.04 -0.07 0.11 -0.04 2.03 2.06 3nivA1 PRO 82 HG3 0.03 -0.07 0.07 -0.04 2.03 2.02 3nivA1 PRO 82 HD2 0.03 -0.08 0.19 -0.04 3.68 3.78 3nivA1 PRO 82 HD3 0.02 0.05 0.28 -0.04 3.65 3.96 3nivA1 LEU 83 H 0.02 0.19 0.15 -0.55 8.37 8.18 3nivA1 LEU 83 HA 0.04 0.26 0.85 -0.75 4.35 4.75 3nivA1 LEU 83 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 3nivA1 LEU 83 HB3 0.02 -0.20 0.12 -0.04 1.64 1.54 3nivA1 LEU 83 HG 0.01 0.09 -0.06 -0.04 1.64 1.64 3nivA1 LEU 83 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.85 3nivA1 LEU 83 HD23 0.01 0.03 -0.14 -0.04 0.89 0.76 3nivA1 LEU 84 H 0.03 0.21 -0.11 -0.55 8.37 7.95 3nivA1 LEU 84 HA 0.03 0.09 0.84 -0.75 4.35 4.55 3nivA1 LEU 84 HB2 0.01 -0.01 0.00 -0.04 1.64 1.60 3nivA1 LEU 84 HB3 -0.01 0.15 0.02 -0.04 1.64 1.77 3nivA1 LEU 84 HG 0.01 -0.08 -0.51 -0.04 1.64 1.02 3nivA1 LEU 84 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.80 3nivA1 LEU 84 HD23 -0.02 0.01 0.09 -0.04 0.89 0.93 3nivA1 PRO 85 HA 0.08 0.05 0.45 -0.51 4.44 4.50 3nivA1 PRO 85 HB2 0.01 0.13 -0.05 -0.04 2.28 2.33 3nivA1 PRO 85 HB3 0.15 -0.05 0.12 -0.04 2.02 2.20 3nivA1 PRO 85 HG2 -0.13 0.06 0.05 -0.04 2.03 1.97 3nivA1 PRO 85 HG3 0.22 0.03 0.05 -0.04 2.03 2.29 3nivA1 PRO 85 HD2 -0.03 0.15 0.21 -0.04 3.68 3.97 3nivA1 PRO 85 HD3 0.05 0.11 0.21 -0.04 3.65 3.98 3nivA1 LYS 86 H 0.05 0.03 0.16 -0.55 8.42 8.10 3nivA1 LYS 86 HA 0.02 0.23 0.68 -0.75 4.32 4.50 3nivA1 LYS 86 HB2 0.03 -0.08 0.16 -0.04 1.87 1.94 3nivA1 LYS 86 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.76 3nivA1 LYS 86 HG2 0.02 0.06 0.03 -0.04 1.46 1.53 3nivA1 LYS 86 HG3 0.03 0.03 0.01 -0.04 1.46 1.48 3nivA1 LYS 86 HD2 0.02 -0.05 0.03 -0.04 1.69 1.66 3nivA1 LYS 86 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 3nivA1 LYS 86 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 3nivA1 LYS 86 HE3 0.02 0.03 0.01 -0.04 2.99 3.02 3nivA1 ASP 87 H 0.04 -0.02 0.03 -0.55 8.40 7.90 3nivA1 ASP 87 HA 0.04 0.07 0.41 -0.75 4.63 4.38 3nivA1 ASP 87 HB2 0.06 0.00 0.13 -0.04 2.71 2.86 3nivA1 ASP 87 HB3 0.04 0.02 0.12 -0.04 2.70 2.84 3nivA1 PRO 88 HA 0.00 0.13 0.34 -0.51 4.44 4.40 3nivA1 PRO 88 HB2 0.05 -0.06 0.05 -0.04 2.28 2.28 3nivA1 PRO 88 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 3nivA1 PRO 88 HG2 0.02 -0.02 0.10 -0.04 2.03 2.10 3nivA1 PRO 88 HG3 0.02 0.11 0.13 -0.04 2.03 2.24 3nivA1 PRO 88 HD2 0.04 -0.01 0.22 -0.04 3.68 3.88 3nivA1 PRO 88 HD3 0.02 0.25 0.23 -0.04 3.65 4.11 3nivA1 PHE 89 H 0.16 0.04 -0.31 -0.55 8.34 7.67 3nivA1 PHE 89 HA -0.04 0.11 0.37 -0.75 4.62 4.30 3nivA1 PHE 89 HB2 -0.03 0.00 0.04 -0.04 3.15 3.12 3nivA1 PHE 89 HB3 -0.04 0.01 0.06 -0.04 3.06 3.05 3nivA1 PHE 89 HD2 -0.05 0.01 0.02 -0.04 7.28 7.21 3nivA1 PHE 89 HE2 -0.05 0.02 0.01 -0.04 7.38 7.32 3nivA1 PHE 89 HZ -0.04 0.03 0.01 -0.04 7.32 7.27 3nivA1 LYS 91 HA -0.10 -0.11 0.30 -0.75 4.32 3.66 3nivA1 LYS 91 HB2 -0.03 0.20 -0.12 -0.04 1.87 1.87 3nivA1 LYS 91 HB3 -0.05 0.06 -0.11 -0.04 1.79 1.66 3nivA1 LYS 91 HG2 -0.04 -0.00 -0.23 -0.04 1.46 1.15 3nivA1 LYS 91 HG3 -0.05 -0.13 -0.20 -0.04 1.46 1.03 3nivA1 LYS 91 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 3nivA1 LYS 91 HD3 -0.02 0.03 -0.08 -0.04 1.68 1.57 3nivA1 LYS 91 HE2 -0.01 0.10 -0.14 -0.04 2.99 2.91 3nivA1 LYS 91 HE3 -0.01 -0.07 -0.05 -0.04 2.99 2.81 3nivA1 ALA 92 H -0.16 0.51 -0.89 -0.55 8.40 7.31 3nivA1 ALA 92 HA -0.11 0.00 0.42 -0.75 4.34 3.90 3nivA1 ALA 92 HB3 -0.14 0.02 0.10 -0.04 1.41 1.35 3nivA1 THR 93 H -0.40 0.49 0.34 -0.55 8.28 8.16 3nivA1 THR 93 HA -0.31 0.04 0.42 -0.75 4.39 3.78 3nivA1 THR 93 HB -0.48 -0.03 -0.02 -0.04 4.32 3.76 3nivA1 THR 93 HG23 -0.26 -0.00 -0.17 -0.04 1.22 0.75 3nivA1 LEU 94 H -0.24 0.15 -0.19 -0.55 8.37 7.55 3nivA1 LEU 94 HA -0.14 0.07 0.47 -0.75 4.35 4.00 3nivA1 LEU 94 HB2 -0.12 0.13 0.13 -0.04 1.64 1.75 3nivA1 LEU 94 HB3 -0.05 -0.13 0.04 -0.04 1.64 1.47 3nivA1 LEU 94 HG -0.27 -0.01 -0.05 -0.04 1.64 1.27 3nivA1 LEU 94 HD13 -0.11 0.01 0.03 -0.04 0.93 0.82 3nivA1 LEU 94 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 3nivA1 LYS 95 H -0.11 0.45 -0.20 -0.55 8.42 8.00 3nivA1 LYS 95 HA -0.03 -0.04 0.37 -0.75 4.32 3.86 3nivA1 LYS 95 HB2 -0.07 0.22 0.21 -0.04 1.87 2.18 3nivA1 LYS 95 HB3 -0.06 0.04 0.00 -0.04 1.79 1.72 3nivA1 LYS 95 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.31 3nivA1 LYS 95 HG3 -0.03 -0.06 0.00 -0.04 1.46 1.34 3nivA1 LYS 95 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.52 3nivA1 LYS 95 HD3 -0.04 0.16 -0.03 -0.04 1.68 1.73 3nivA1 LYS 95 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 3nivA1 LYS 95 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.86 3nivA1 SER 96 H -0.11 0.50 -0.27 -0.55 8.46 8.03 3nivA1 SER 96 HA -0.05 -0.03 0.23 -0.75 4.49 3.89 3nivA1 SER 96 HB2 -0.07 -0.09 0.11 -0.04 3.95 3.86 3nivA1 SER 96 HB3 -0.09 0.09 0.13 -0.04 3.93 4.02 3nivA1 ALA 98 HA 0.14 -0.09 0.33 -0.75 4.34 3.96 3nivA1 ALA 98 HB3 0.03 0.01 -0.00 -0.04 1.41 1.40 3nivA1 LEU 99 H -0.00 0.53 -1.19 -0.55 8.37 7.16 3nivA1 LEU 99 HA -0.00 -0.01 0.47 -0.75 4.35 4.06 3nivA1 LEU 99 HB2 -0.02 0.15 0.09 -0.04 1.64 1.81 3nivA1 LEU 99 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.48 3nivA1 LEU 99 HG -0.02 0.41 -0.08 -0.04 1.64 1.91 3nivA1 LEU 99 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.72 3nivA1 LEU 99 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.71 3nivA1 ILE 100 H 0.02 0.55 0.35 -0.55 8.25 8.62 3nivA1 ILE 100 HA -0.01 0.01 0.47 -0.75 4.18 3.89 3nivA1 ILE 100 HB 0.15 0.02 0.05 -0.04 1.89 2.07 3nivA1 ILE 100 HG12 -0.01 -0.07 0.07 -0.04 1.49 1.44 3nivA1 ILE 100 HG13 -0.02 0.39 0.14 -0.04 1.21 1.67 3nivA1 ILE 100 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.84 3nivA1 ILE 100 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 3nivA1 VAL 101 H 0.07 0.18 -0.49 -0.55 8.24 7.45 3nivA1 VAL 101 HA -0.08 0.10 0.41 -0.75 4.13 3.81 3nivA1 VAL 101 HB 0.02 0.13 0.11 -0.04 2.12 2.35 3nivA1 VAL 101 HG13 -0.07 0.04 -0.16 -0.04 0.97 0.74 3nivA1 VAL 101 HG23 -0.04 -0.02 -0.10 -0.04 0.95 0.75 3nivA1 ALA 102 H 0.00 0.49 0.10 -0.55 8.40 8.45 3nivA1 ALA 102 HA 0.02 0.04 0.43 -0.75 4.34 4.08 3nivA1 ALA 102 HB3 0.00 -0.02 0.12 -0.04 1.41 1.46 3nivA1 CYS 103 H -0.04 0.54 -0.21 -0.55 8.50 8.24 3nivA1 CYS 103 HA -0.06 0.13 1.06 -0.75 4.58 4.96 3nivA1 CYS 103 HB2 -0.04 0.18 0.06 -0.04 2.97 3.12 3nivA1 CYS 103 HB3 -0.06 -0.07 -0.05 -0.04 2.97 2.74 3nivA1 ASP 104 H -0.08 0.30 -0.02 -0.55 8.40 8.05 3nivA1 ASP 104 HA -0.18 0.12 0.63 -0.75 4.63 4.45 3nivA1 ASP 104 HB2 -0.08 0.28 0.28 -0.04 2.71 3.16 3nivA1 ASP 104 HB3 -0.10 -0.07 0.13 -0.04 2.70 2.62 3nivA1 HIS 106 HA -0.15 -0.09 0.24 -0.75 4.63 3.87 3nivA1 HIS 106 HB2 -0.07 0.07 0.04 -0.04 3.26 3.26 3nivA1 HIS 106 HB3 -0.07 0.08 0.07 -0.04 3.20 3.24 3nivA1 HIS 106 HD2 -0.01 0.04 0.00 -0.04 6.97 6.96 3nivA1 HIS 106 HE1 0.07 0.03 0.03 -0.04 7.75 7.83 3nivA1 PRO 107 HA -0.20 -0.05 0.38 -0.51 4.44 4.06 3nivA1 PRO 107 HB2 -0.19 0.04 0.00 -0.04 2.28 2.09 3nivA1 PRO 107 HB3 -0.12 -0.05 0.10 -0.04 2.02 1.91 3nivA1 PRO 107 HG2 -0.11 0.22 0.10 -0.04 2.03 2.20 3nivA1 PRO 107 HG3 -0.07 0.02 0.16 -0.04 2.03 2.10 3nivA1 PRO 107 HD2 -0.12 0.11 -0.22 -0.04 3.68 3.41 3nivA1 PRO 107 HD3 -0.01 0.18 0.01 -0.04 3.65 3.79 3nivA1 LEU 108 H -0.32 0.25 -0.41 -0.55 8.37 7.34 3nivA1 LEU 108 HA -0.15 0.04 0.38 -0.75 4.35 3.87 3nivA1 LEU 108 HB2 -0.69 0.07 -0.06 -0.04 1.64 0.91 3nivA1 LEU 108 HB3 -0.98 -0.02 -0.04 -0.04 1.64 0.56 3nivA1 LEU 108 HG -2.65 -0.00 -0.00 -0.04 1.64 -1.05 3nivA1 LEU 108 HD13 -0.47 -0.02 -0.03 -0.04 0.93 0.38 3nivA1 LEU 108 HD23 -0.65 0.03 -0.06 -0.04 0.89 0.17 3nivA1 ASN 109 H -0.23 0.45 -0.36 -0.55 8.53 7.84 3nivA1 ASN 109 HA 0.02 0.16 0.77 -0.75 4.76 4.95 3nivA1 ASN 109 HB2 -0.38 0.07 0.04 -0.04 2.88 2.57 3nivA1 ASN 109 HB3 -0.88 -0.04 0.12 -0.04 2.79 1.95 3nivA1 ASN 109 HD21 -0.55 0.10 0.04 -0.04 7.03 6.59 3nivA1 ASN 109 HD22 -0.69 0.01 -0.01 -0.04 7.74 7.01 3nivA1 ASN 110 H -0.18 0.34 -0.17 -0.55 8.53 7.97 3nivA1 ASN 110 HA -0.13 0.05 0.49 -0.75 4.76 4.41 3nivA1 ASN 110 HB2 -0.28 0.16 0.14 -0.04 2.88 2.87 3nivA1 ASN 110 HB3 -0.10 0.00 0.11 -0.04 2.79 2.76 3nivA1 ASN 110 HD21 -0.02 -0.00 0.09 -0.04 7.03 7.06 3nivA1 ASN 110 HD22 -0.16 0.09 0.08 -0.04 7.74 7.71 3nivA1 LEU 111 H 0.05 0.16 0.22 -0.55 8.37 8.26 3nivA1 LEU 111 HA 0.10 0.14 0.38 -0.75 4.35 4.22 3nivA1 LEU 111 HB2 0.11 0.07 0.18 -0.04 1.64 1.97 3nivA1 LEU 111 HB3 0.06 -0.05 0.15 -0.04 1.64 1.76 3nivA1 LEU 111 HG 0.05 -0.02 -0.13 -0.04 1.64 1.49 3nivA1 LEU 111 HD13 0.10 0.00 0.07 -0.04 0.93 1.06 3nivA1 LEU 111 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 3nivA1 ARG 112 H 0.00 0.08 -0.23 -0.55 8.46 7.76 3nivA1 ARG 112 HA -0.00 0.05 0.32 -0.75 4.34 3.96 3nivA1 ARG 112 HB2 -0.01 0.04 0.07 -0.04 1.90 1.95 3nivA1 ARG 112 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 3nivA1 ARG 112 HG2 -0.02 -0.00 -0.15 -0.04 1.67 1.46 3nivA1 ARG 112 HG3 -0.02 0.02 -0.19 -0.04 1.67 1.44 3nivA1 ARG 112 HD2 -0.04 -0.06 0.03 -0.04 3.22 3.11 3nivA1 ARG 112 HD3 -0.05 0.10 0.01 -0.04 3.22 3.23 3nivA1 VAL 113 H -0.00 0.34 -0.39 -0.55 8.24 7.65 3nivA1 VAL 113 HA -0.02 0.04 0.58 -0.75 4.13 3.98 3nivA1 VAL 113 HB 0.07 0.19 -0.03 -0.04 2.12 2.30 3nivA1 VAL 113 HG13 0.11 -0.01 0.01 -0.04 0.97 1.03 3nivA1 VAL 113 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 3nivA1 LEU 114 H 0.03 0.47 -0.09 -0.55 8.37 8.22 3nivA1 LEU 114 HA -0.11 0.04 0.43 -0.75 4.35 3.96 3nivA1 LEU 114 HB2 0.08 0.06 0.11 -0.04 1.64 1.85 3nivA1 LEU 114 HB3 0.09 -0.06 0.07 -0.04 1.64 1.70 3nivA1 LEU 114 HG 0.12 0.23 -0.14 -0.04 1.64 1.80 3nivA1 LEU 114 HD13 0.29 -0.01 0.00 -0.04 0.93 1.18 3nivA1 LEU 114 HD23 0.20 -0.02 -0.00 -0.04 0.89 1.02 3nivA1 ASN 115 H 0.00 0.54 -0.22 -0.55 8.53 8.30 3nivA1 ASN 115 HA -0.00 0.04 0.48 -0.75 4.76 4.52 3nivA1 ASN 115 HB2 -0.00 0.09 0.11 -0.04 2.88 3.04 3nivA1 ASN 115 HB3 -0.01 -0.04 -0.00 -0.04 2.79 2.70 3nivA1 ASN 115 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.95 3nivA1 ASN 115 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.62 3nivA1 ARG 116 H -0.04 0.42 -0.20 -0.55 8.46 8.09 3nivA1 ARG 116 HA -0.04 -0.01 0.57 -0.75 4.34 4.11 3nivA1 ARG 116 HB2 -0.03 0.08 0.19 -0.04 1.90 2.09 3nivA1 ARG 116 HB3 -0.05 0.16 0.16 -0.04 1.80 2.03 3nivA1 ARG 116 HG2 -0.00 0.02 0.00 -0.04 1.67 1.65 3nivA1 ARG 116 HG3 -0.03 -0.08 -0.02 -0.04 1.67 1.51 3nivA1 ARG 116 HD2 -0.05 -0.05 0.10 -0.04 3.22 3.18 3nivA1 ARG 116 HD3 -0.03 0.02 0.04 -0.04 3.22 3.22 3nivA1 LEU 117 H -0.11 0.50 -0.25 -0.55 8.37 7.96 3nivA1 LEU 117 HA 0.15 0.03 0.44 -0.75 4.35 4.21 3nivA1 LEU 117 HB2 -0.19 0.22 0.17 -0.04 1.64 1.79 3nivA1 LEU 117 HB3 -0.20 -0.10 0.01 -0.04 1.64 1.31 3nivA1 LEU 117 HG -0.51 0.28 0.09 -0.04 1.64 1.46 3nivA1 LEU 117 HD13 -1.47 -0.01 -0.00 -0.04 0.93 -0.60 3nivA1 LEU 117 HD23 -0.64 -0.02 -0.01 -0.04 0.89 0.17 3nivA1 LYS 118 H -0.03 0.39 -0.22 -0.55 8.42 8.00 3nivA1 LYS 118 HA 0.01 -0.11 0.53 -0.75 4.32 3.99 3nivA1 LYS 118 HB2 -0.01 0.06 0.21 -0.04 1.87 2.09 3nivA1 LYS 118 HB3 -0.00 -0.02 0.00 -0.04 1.79 1.73 3nivA1 LYS 118 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 3nivA1 LYS 118 HG3 0.00 -0.05 0.01 -0.04 1.46 1.38 3nivA1 LYS 118 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.59 3nivA1 LYS 118 HD3 0.01 0.08 -0.10 -0.04 1.68 1.63 3nivA1 LYS 118 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3nivA1 LYS 118 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3nivA1 GLU 119 H -0.03 0.70 0.02 -0.55 8.60 8.73 3nivA1 GLU 119 HA -0.05 0.04 0.50 -0.75 4.29 4.03 3nivA1 GLU 119 HB2 -0.04 -0.01 0.14 -0.04 2.09 2.14 3nivA1 GLU 119 HB3 -0.07 -0.01 0.27 -0.04 1.99 2.14 3nivA1 GLU 119 HG2 -0.09 0.04 -0.24 -0.04 2.34 2.01 3nivA1 GLU 119 HG3 -0.05 -0.04 0.01 -0.04 2.34 2.22 3nivA1 GLN 120 H -0.15 0.53 0.10 -0.55 8.47 8.41 3nivA1 GLN 120 HA -0.31 -0.00 0.29 -0.75 4.36 3.58 3nivA1 GLN 120 HB2 -0.42 0.25 0.17 -0.04 2.15 2.11 3nivA1 GLN 120 HB3 -1.63 -0.03 -0.06 -0.04 2.02 0.25 3nivA1 GLN 120 HG2 -0.31 -0.03 0.07 -0.04 2.40 2.09 3nivA1 GLN 120 HG3 -0.20 -0.03 0.09 -0.04 2.39 2.21 3nivA1 GLN 120 HE21 -0.08 -0.03 -0.00 -0.04 6.97 6.82 3nivA1 GLN 120 HE22 -0.60 0.01 0.00 -0.04 7.69 7.06 3nivA1 PHE 121 H -0.03 0.29 -0.43 -0.55 8.34 7.62 3nivA1 PHE 121 HA -0.03 0.19 0.89 -0.75 4.62 4.92 3nivA1 PHE 121 HB2 -0.08 0.14 0.10 -0.04 3.15 3.26 3nivA1 PHE 121 HB3 -0.04 -0.08 0.10 -0.04 3.06 3.00 3nivA1 PHE 121 HD2 -0.07 0.02 0.01 -0.04 7.28 7.19 3nivA1 PHE 121 HE2 -0.04 -0.02 -0.04 -0.04 7.38 7.24 3nivA1 PHE 121 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 3nivA1 ASN 122 H 0.00 0.34 -0.27 -0.55 8.53 8.06 3nivA1 ASN 122 HA 0.01 0.24 0.46 -0.75 4.76 4.72 3nivA1 ASN 122 HB2 0.03 0.06 -0.01 -0.04 2.88 2.92 3nivA1 ASN 122 HB3 0.01 -0.11 0.19 -0.04 2.79 2.84 3nivA1 ASN 122 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 3nivA1 ASN 122 HD22 0.01 -0.03 -0.15 -0.04 7.74 7.53 3nivA1 ALA 123 H 0.05 0.27 -0.31 -0.55 8.40 7.86 3nivA1 ALA 123 HA 0.03 -0.00 0.44 -0.75 4.34 4.05 3nivA1 ALA 123 HB3 -0.01 -0.02 -0.11 -0.04 1.41 1.22 3nivA1 ASN 124 H 0.02 0.07 0.23 -0.55 8.53 8.31 3nivA1 ASN 124 HA 0.02 0.20 0.63 -0.75 4.76 4.86 3nivA1 ASN 124 HB2 0.02 -0.07 0.22 -0.04 2.88 3.01 3nivA1 ASN 124 HB3 0.02 0.17 0.18 -0.04 2.79 3.12 3nivA1 ASN 124 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 3nivA1 ASN 124 HD22 0.02 0.12 0.08 -0.04 7.74 7.92 3nivA1 GLU 125 H 0.03 0.18 0.17 -0.55 8.60 8.43 3nivA1 GLU 125 HA 0.05 0.14 0.33 -0.75 4.29 4.05 3nivA1 GLU 125 HB2 0.03 0.08 0.11 -0.04 2.09 2.27 3nivA1 GLU 125 HB3 0.03 -0.03 0.19 -0.04 1.99 2.14 3nivA1 GLU 125 HG2 0.04 -0.01 -0.26 -0.04 2.34 2.07 3nivA1 GLU 125 HG3 0.05 0.03 -0.06 -0.04 2.34 2.32 3nivA1 GLU 126 H 0.03 0.09 -0.05 -0.55 8.60 8.13 3nivA1 GLU 126 HA 0.03 0.14 0.44 -0.75 4.29 4.15 3nivA1 GLU 126 HB2 0.03 0.07 0.08 -0.04 2.09 2.22 3nivA1 GLU 126 HB3 0.03 0.01 0.11 -0.04 1.99 2.09 3nivA1 GLU 126 HG2 0.02 -0.13 0.01 -0.04 2.34 2.20 3nivA1 GLU 126 HG3 0.02 0.05 -0.23 -0.04 2.34 2.14 3nivA1 GLN 127 H 0.03 0.07 -0.41 -0.55 8.47 7.62 3nivA1 GLN 127 HA 0.05 0.07 0.48 -0.75 4.36 4.20 3nivA1 GLN 127 HB2 0.02 0.13 0.09 -0.04 2.15 2.35 3nivA1 GLN 127 HB3 0.02 0.05 0.03 -0.04 2.02 2.08 3nivA1 GLN 127 HG2 0.02 0.04 0.02 -0.04 2.40 2.43 3nivA1 GLN 127 HG3 0.02 -0.13 0.04 -0.04 2.39 2.28 3nivA1 GLN 127 HE21 0.02 0.10 0.04 -0.04 6.97 7.08 3nivA1 GLN 127 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 3nivA1 VAL 128 H 0.05 0.51 -0.08 -0.55 8.24 8.18 3nivA1 VAL 128 HA 0.09 0.03 0.44 -0.75 4.13 3.93 3nivA1 VAL 128 HB 0.10 0.08 0.09 -0.04 2.12 2.34 3nivA1 VAL 128 HG13 0.19 -0.00 -0.04 -0.04 0.97 1.07 3nivA1 VAL 128 HG23 0.02 0.04 -0.04 -0.04 0.95 0.93 3nivA1 LEU 129 H 0.07 0.40 -0.32 -0.55 8.37 7.97 3nivA1 LEU 129 HA 0.04 0.06 0.45 -0.75 4.35 4.15 3nivA1 LEU 129 HB2 -0.01 0.03 0.18 -0.04 1.64 1.80 3nivA1 LEU 129 HB3 -0.21 0.00 -0.04 -0.04 1.64 1.35 3nivA1 LEU 129 HG 0.01 -0.03 0.00 -0.04 1.64 1.58 3nivA1 LEU 129 HD13 -0.26 0.01 0.06 -0.04 0.93 0.70 3nivA1 LEU 129 HD23 0.08 0.02 -0.01 -0.04 0.89 0.93 3nivA1 GLU 130 H 0.06 0.48 -0.09 -0.55 8.60 8.50 3nivA1 GLU 130 HA 0.04 0.04 0.50 -0.75 4.29 4.13 3nivA1 GLU 130 HB2 0.03 0.07 0.16 -0.04 2.09 2.32 3nivA1 GLU 130 HB3 0.06 0.03 0.17 -0.04 1.99 2.21 3nivA1 GLU 130 HG2 -0.02 -0.01 -0.10 -0.04 2.34 2.17 3nivA1 GLU 130 HG3 0.03 -0.01 0.07 -0.04 2.34 2.38 3nivA1 TRP 131 H 0.27 0.58 -0.03 -0.55 7.97 8.25 3nivA1 TRP 131 HA -0.14 0.00 0.50 -0.75 4.62 4.23 3nivA1 TRP 131 HB2 0.02 -0.03 0.12 -0.04 3.23 3.30 3nivA1 TRP 131 HB3 0.08 0.14 0.21 -0.04 3.23 3.61 3nivA1 TRP 131 HD1 0.15 0.02 -0.13 -0.04 7.22 7.22 3nivA1 TRP 131 HE1 0.11 0.46 0.01 -0.04 10.20 10.74 3nivA1 TRP 131 HE3 0.05 -0.02 0.01 -0.04 7.59 7.59 3nivA1 TRP 131 HZ2 0.05 0.03 0.03 -0.04 7.44 7.50 3nivA1 TRP 131 HZ3 0.14 -0.02 -0.00 -0.04 7.13 7.20 3nivA1 TRP 131 HH2 0.15 -0.02 -0.00 -0.04 7.19 7.28 3nivA1 TYR 132 H 0.45 0.66 -0.08 -0.55 8.29 8.76 3nivA1 TYR 132 HA 0.16 -0.01 0.27 -0.75 4.56 4.23 3nivA1 TYR 132 HB2 0.13 0.15 0.18 -0.04 3.06 3.48 3nivA1 TYR 132 HB3 0.07 0.07 0.15 -0.04 2.98 3.23 3nivA1 TYR 132 HD2 -0.14 -0.01 -0.15 -0.04 7.15 6.81 3nivA1 TYR 132 HE2 -0.44 0.01 -0.04 -0.04 6.85 6.34 3nivA1 HIS 133 H 0.27 0.61 -0.22 -0.55 8.41 8.53 3nivA1 HIS 133 HA -0.01 0.01 0.50 -0.75 4.63 4.37 3nivA1 HIS 133 HB2 0.15 0.14 0.21 -0.04 3.26 3.72 3nivA1 HIS 133 HB3 0.29 -0.11 0.06 -0.04 3.20 3.40 3nivA1 HIS 133 HD2 0.19 -0.11 -0.10 -0.04 6.97 6.91 3nivA1 HIS 133 HE1 0.18 0.08 -0.02 -0.04 7.75 7.95 3nivA1 HIS 134 H -0.06 0.49 -0.29 -0.55 8.41 8.01 3nivA1 HIS 134 HA -0.24 -0.03 0.49 -0.75 4.63 4.09 3nivA1 HIS 134 HB2 -0.44 0.04 0.19 -0.04 3.26 3.00 3nivA1 HIS 134 HB3 -1.09 0.25 0.28 -0.04 3.20 2.59 3nivA1 HIS 134 HD2 -3.34 0.02 -0.04 -0.04 6.97 3.57 3nivA1 HIS 134 HE1 -0.27 -0.02 0.01 -0.04 7.75 7.42 3nivA1 TRP 135 H -0.58 0.45 -0.12 -0.55 7.97 7.18 3nivA1 TRP 135 HA -0.56 0.04 0.51 -0.75 4.62 3.85 3nivA1 TRP 135 HB2 -0.49 0.07 0.05 -0.04 3.23 2.82 3nivA1 TRP 135 HB3 -0.42 0.07 0.12 -0.04 3.23 2.96 3nivA1 TRP 135 HD1 -0.86 0.02 -0.16 -0.04 7.22 6.19 3nivA1 TRP 135 HE1 -3.36 -0.03 -0.04 -0.04 10.20 6.73 3nivA1 TRP 135 HE3 -0.46 0.02 0.02 -0.04 7.59 7.13 3nivA1 TRP 135 HZ2 -0.76 -0.02 -0.01 -0.04 7.44 6.61 3nivA1 TRP 135 HZ3 -0.17 -0.02 -0.00 -0.04 7.13 6.90 3nivA1 TRP 135 HH2 -0.10 -0.03 -0.01 -0.04 7.19 7.01 3nivA1 LEU 136 H -0.32 0.32 -0.27 -0.55 8.37 7.56 3nivA1 LEU 136 HA -0.70 0.06 0.52 -0.75 4.35 3.47 3nivA1 LEU 136 HB2 -0.81 0.10 0.22 -0.04 1.64 1.11 3nivA1 LEU 136 HB3 -1.39 -0.05 0.01 -0.04 1.64 0.16 3nivA1 LEU 136 HG -0.23 -0.02 0.01 -0.04 1.64 1.35 3nivA1 LEU 136 HD13 -0.44 -0.01 -0.00 -0.04 0.93 0.44 3nivA1 LEU 136 HD23 -0.23 0.13 0.02 -0.04 0.89 0.77 3nivA1 LYS 137 H -0.30 0.60 -0.09 -0.55 8.42 8.07 3nivA1 LYS 137 HA 0.31 -0.01 0.31 -0.75 4.32 4.18 3nivA1 LYS 137 HB2 0.23 0.11 0.17 -0.04 1.87 2.34 3nivA1 LYS 137 HB3 0.00 0.08 0.14 -0.04 1.79 1.97 3nivA1 LYS 137 HG2 0.25 -0.07 0.00 -0.04 1.46 1.61 3nivA1 LYS 137 HG3 0.36 -0.01 0.05 -0.04 1.46 1.82 3nivA1 LYS 137 HD2 0.14 -0.00 0.02 -0.04 1.69 1.80 3nivA1 LYS 137 HD3 0.09 0.02 -0.01 -0.04 1.68 1.74 3nivA1 LYS 137 HE2 0.12 -0.02 -0.02 -0.04 2.99 3.03 3nivA1 LYS 137 HE3 0.09 -0.01 0.01 -0.04 2.99 3.04 3nivA1 THR 138 H -0.25 0.51 -0.10 -0.55 8.28 7.89 3nivA1 THR 138 HA -0.03 -0.02 0.40 -0.75 4.39 3.98 3nivA1 THR 138 HB -0.09 0.11 0.17 -0.04 4.32 4.47 3nivA1 THR 138 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 3nivA1 GLY 139 H -0.22 0.61 -0.16 -0.55 8.43 8.11 3nivA1 GLY 139 HA2 -0.09 0.00 0.44 -0.51 4.01 3.85 3nivA1 GLY 139 HA3 -0.29 0.16 0.29 -0.51 4.01 3.66 3nivA1 PHE 140 H -0.31 0.76 -0.05 -0.55 8.34 8.19 3nivA1 PHE 140 HA -0.23 0.01 0.55 -0.75 4.62 4.19 3nivA1 PHE 140 HB2 -0.72 0.13 0.07 -0.04 3.15 2.59 3nivA1 PHE 140 HB3 -1.72 -0.10 -0.04 -0.04 3.06 1.16 3nivA1 PHE 140 HD2 -0.30 -0.02 -0.11 -0.04 7.28 6.81 3nivA1 PHE 140 HE2 -0.26 -0.01 -0.09 -0.04 7.38 6.98 3nivA1 PHE 140 HZ -0.16 0.03 -0.34 -0.04 7.32 6.81 3nivA1 ASP 141 H 0.12 0.72 -0.07 -0.55 8.40 8.62 3nivA1 ASP 141 HA 0.36 -0.01 0.45 -0.75 4.63 4.69 3nivA1 ASP 141 HB2 0.10 0.18 0.22 -0.04 2.71 3.17 3nivA1 ASP 141 HB3 0.13 -0.08 0.01 -0.04 2.70 2.72 3nivA1 ALA 142 H 0.07 0.52 -0.17 -0.55 8.40 8.27 3nivA1 ALA 142 HA 0.06 -0.01 0.31 -0.75 4.34 3.94 3nivA1 ALA 142 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 3nivA1 PHE 143 H 0.22 0.52 -0.21 -0.55 8.34 8.32 3nivA1 PHE 143 HA 0.02 0.01 0.38 -0.75 4.62 4.28 3nivA1 PHE 143 HB2 0.04 0.20 0.12 -0.04 3.15 3.47 3nivA1 PHE 143 HB3 0.09 0.01 0.09 -0.04 3.06 3.21 3nivA1 PHE 143 HD2 0.03 -0.01 -0.20 -0.04 7.28 7.05 3nivA1 PHE 143 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.30 3nivA1 PHE 143 HZ 0.03 -0.04 -0.07 -0.04 7.32 7.20 3nivA1 GLU 144 H 0.24 0.72 -0.13 -0.55 8.60 8.88 3nivA1 GLU 144 HA 0.21 -0.03 0.39 -0.75 4.29 4.10 3nivA1 GLU 144 HB2 0.28 -0.04 0.09 -0.04 2.09 2.38 3nivA1 GLU 144 HB3 0.28 0.15 0.13 -0.04 1.99 2.52 3nivA1 GLU 144 HG2 0.20 0.11 0.03 -0.04 2.34 2.64 3nivA1 GLU 144 HG3 0.14 0.00 0.01 -0.04 2.34 2.45 3nivA1 GLU 145 H 0.12 0.58 -0.17 -0.55 8.60 8.58 3nivA1 GLU 145 HA 0.06 -0.01 0.49 -0.75 4.29 4.08 3nivA1 GLU 145 HB2 0.06 0.23 0.25 -0.04 2.09 2.59 3nivA1 GLU 145 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 3nivA1 GLU 145 HG2 0.06 -0.02 0.05 -0.04 2.34 2.40 3nivA1 GLU 145 HG3 0.05 -0.04 -0.01 -0.04 2.34 2.30 3nivA1 LYS 146 H -0.04 0.51 -0.03 -0.55 8.42 8.30 3nivA1 LYS 146 HA -0.03 0.01 0.33 -0.75 4.32 3.87 3nivA1 LYS 146 HB2 -0.20 0.09 0.06 -0.04 1.87 1.78 3nivA1 LYS 146 HB3 -0.12 -0.04 0.04 -0.04 1.79 1.64 3nivA1 LYS 146 HG2 -0.05 -0.06 0.02 -0.04 1.46 1.34 3nivA1 LYS 146 HG3 -0.05 0.07 0.09 -0.04 1.46 1.53 3nivA1 LYS 146 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.56 3nivA1 LYS 146 HD3 -0.16 0.03 -0.01 -0.04 1.68 1.49 3nivA1 LYS 146 HE2 -0.10 0.01 0.02 -0.04 2.99 2.88 3nivA1 LYS 146 HE3 -0.10 -0.01 0.01 -0.04 2.99 2.85 3nivA1 LEU 147 H -0.05 0.36 -0.46 -0.55 8.37 7.67 3nivA1 LEU 147 HA -0.03 0.02 0.40 -0.75 4.35 3.99 3nivA1 LEU 147 HB2 0.06 0.26 0.27 -0.04 1.64 2.19 3nivA1 LEU 147 HB3 0.07 0.06 0.07 -0.04 1.64 1.81 3nivA1 LEU 147 HG 0.09 -0.00 -0.06 -0.04 1.64 1.63 3nivA1 LEU 147 HD13 0.04 0.01 0.00 -0.04 0.93 0.94 3nivA1 LEU 147 HD23 0.30 -0.04 -0.17 -0.04 0.89 0.93 3nivA1 GLY 148 H 0.03 0.52 -0.25 -0.55 8.43 8.18 3nivA1 GLY 148 HA2 0.04 -0.02 0.37 -0.51 4.01 3.89 3nivA1 GLY 148 HA3 0.03 0.00 0.36 -0.51 4.01 3.90 3nivA1 ALA 149 H 0.01 0.45 -0.57 -0.55 8.40 7.75 3nivA1 ALA 149 HA 0.03 0.12 0.87 -0.75 4.34 4.60 3nivA1 ALA 149 HB3 0.02 -0.02 0.08 -0.04 1.41 1.46 3nivA1 LEU 150 H 0.04 0.49 -0.05 -0.55 8.37 8.31 3nivA1 LEU 150 HA 0.12 0.08 0.96 -0.75 4.35 4.76 3nivA1 LEU 150 HB2 0.12 0.20 0.14 -0.04 1.64 2.06 3nivA1 LEU 150 HB3 0.35 -0.12 0.18 -0.04 1.64 2.01 3nivA1 LEU 150 HG 0.01 0.20 0.00 -0.04 1.64 1.82 3nivA1 LEU 150 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.80 3nivA1 LEU 150 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 3nivA1 GLU 151 H 0.16 0.08 0.24 -0.55 8.60 8.55 3nivA1 GLU 151 HA 0.01 0.23 0.90 -0.75 4.29 4.67 3nivA1 GLU 151 HB2 0.01 -0.07 0.10 -0.04 2.09 2.09 3nivA1 GLU 151 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 3nivA1 GLU 151 HG2 0.05 0.03 -0.25 -0.04 2.34 2.13 3nivA1 GLU 151 HG3 0.03 -0.04 -0.02 -0.04 2.34 2.27 3nivA1 ARG 152 H -0.05 0.33 0.24 -0.55 8.46 8.43 3nivA1 ARG 152 HA -0.19 -0.02 0.86 -0.75 4.34 4.23 3nivA1 ARG 152 HB2 -0.10 0.02 0.10 -0.04 1.90 1.87 3nivA1 ARG 152 HB3 -0.06 0.04 -0.28 -0.04 1.80 1.46 3nivA1 ARG 152 HG2 -0.03 -0.08 -0.03 -0.04 1.67 1.49 3nivA1 ARG 152 HG3 -0.06 -0.03 -0.15 -0.04 1.67 1.38 3nivA1 ARG 152 HD2 -0.02 -0.14 -0.05 -0.04 3.22 2.97 3nivA1 ARG 152 HD3 -0.05 0.08 0.17 -0.04 3.22 3.38 3nivA1 ASP 153 H -0.14 0.68 0.29 -0.55 8.40 8.68 3nivA1 ASP 153 HA -0.08 0.14 0.82 -0.75 4.63 4.76 3nivA1 ASP 153 HB2 -0.10 -0.02 0.02 -0.04 2.71 2.57 3nivA1 ASP 153 HB3 -0.08 0.01 0.00 -0.04 2.70 2.59 3nivA1 LYS 154 H -0.15 0.16 0.11 -0.55 8.42 8.00 3nivA1 LYS 154 HA -0.18 0.19 0.56 -0.75 4.32 4.13 3nivA1 LYS 154 HB2 -0.62 0.02 -0.11 -0.04 1.87 1.12 3nivA1 LYS 154 HB3 -0.32 0.06 0.05 -0.04 1.79 1.53 3nivA1 LYS 154 HG2 -0.13 0.02 -0.42 -0.04 1.46 0.89 3nivA1 LYS 154 HG3 -0.17 -0.08 -0.09 -0.04 1.46 1.09 3nivA1 LYS 154 HD2 -0.11 -0.03 -0.21 -0.04 1.69 1.31 3nivA1 LYS 154 HD3 -0.20 0.02 -0.10 -0.04 1.68 1.36 3nivA1 LYS 154 HE2 -0.05 -0.05 0.03 -0.04 2.99 2.89 3nivA1 LYS 154 HE3 0.02 0.05 0.02 -0.04 2.99 3.03 3nivA1 PRO 155 HA -0.10 0.21 0.60 -0.51 4.44 4.65 3nivA1 PRO 155 HB2 -0.01 0.02 0.15 -0.04 2.28 2.40 3nivA1 PRO 155 HB3 -0.02 -0.02 -0.23 -0.04 2.02 1.71 3nivA1 PRO 155 HG2 -0.03 0.05 0.03 -0.04 2.03 2.04 3nivA1 PRO 155 HG3 -0.08 0.04 -0.06 -0.04 2.03 1.90 3nivA1 PRO 155 HD2 -0.84 0.10 0.09 -0.04 3.68 2.98 3nivA1 PRO 155 HD3 -0.25 0.13 0.11 -0.04 3.65 3.59 3nivA1 VAL 156 H -0.12 0.47 -0.35 -0.55 8.24 7.69 3nivA1 VAL 156 HA 0.03 0.14 0.52 -0.75 4.13 4.07 3nivA1 VAL 156 HB 0.05 -0.11 -0.04 -0.04 2.12 1.98 3nivA1 VAL 156 HG13 -0.02 -0.01 -0.38 -0.04 0.97 0.52 3nivA1 VAL 156 HG23 -0.07 -0.02 -0.55 -0.04 0.95 0.26 3nivA1 CYS 157 H 0.10 0.04 0.06 -0.55 8.50 8.15 3nivA1 CYS 157 HA 0.11 0.12 0.24 -0.75 4.58 4.29 3nivA1 CYS 157 HB2 0.14 -0.13 0.11 -0.04 2.97 3.05 3nivA1 CYS 157 HB3 0.10 0.09 -0.04 -0.04 2.97 3.08 3nivA1 PHE 158 H 0.13 0.09 -0.17 -0.55 8.34 7.85 3nivA1 PHE 158 HA -0.01 0.28 0.69 -0.75 4.62 4.83 3nivA1 PHE 158 HB2 -0.02 0.13 -0.16 -0.04 3.15 3.06 3nivA1 PHE 158 HB3 -0.01 -0.11 -0.04 -0.04 3.06 2.86 3nivA1 PHE 158 HD2 -0.00 0.01 0.01 -0.04 7.28 7.25 3nivA1 PHE 158 HE2 0.01 -0.04 0.01 -0.04 7.38 7.32 3nivA1 PHE 158 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.26 3nivA1 GLY 159 H -0.54 0.62 0.41 -0.55 8.43 8.38 3nivA1 GLY 159 HA2 -0.59 0.05 0.35 -0.51 4.01 3.31 3nivA1 GLY 159 HA3 -0.61 0.05 0.52 -0.51 4.01 3.46 3nivA1 SER 160 H -0.14 0.12 0.24 -0.55 8.46 8.14 3nivA1 SER 160 HA -0.10 0.08 0.83 -0.75 4.49 4.54 3nivA1 SER 160 HB2 -0.05 0.05 -0.00 -0.04 3.95 3.90 3nivA1 SER 160 HB3 -0.06 0.05 0.10 -0.04 3.93 3.98 3nivA1 GLU 161 H -0.03 0.11 0.16 -0.55 8.60 8.30 3nivA1 GLU 161 HA 0.05 0.18 0.69 -0.75 4.29 4.45 3nivA1 GLU 161 HB2 0.03 -0.11 0.03 -0.04 2.09 2.00 3nivA1 GLU 161 HB3 0.06 0.24 0.00 -0.04 1.99 2.25 3nivA1 GLU 161 HG2 0.03 0.02 -0.05 -0.04 2.34 2.29 3nivA1 GLU 161 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 3nivA1 VAL 162 H 0.12 0.16 0.10 -0.55 8.24 8.06 3nivA1 VAL 162 HA 0.13 -0.06 0.58 -0.75 4.13 4.02 3nivA1 VAL 162 HB 0.20 0.06 0.10 -0.04 2.12 2.45 3nivA1 VAL 162 HG13 0.39 0.00 -0.05 -0.04 0.97 1.27 3nivA1 VAL 162 HG23 0.22 0.00 0.01 -0.04 0.95 1.14 3nivA1 GLY 163 H 0.14 -0.06 0.24 -0.55 8.43 8.20 3nivA1 GLY 163 HA2 0.08 0.33 0.94 -0.51 4.01 4.85 3nivA1 GLY 163 HA3 0.10 0.08 0.37 -0.51 4.01 4.05 3nivA1 LEU 164 H 0.05 0.73 0.32 -0.55 8.37 8.93 3nivA1 LEU 164 HA 0.03 0.06 0.40 -0.75 4.35 4.09 3nivA1 LEU 164 HB2 0.02 0.05 0.08 -0.04 1.64 1.75 3nivA1 LEU 164 HB3 0.02 0.00 0.08 -0.04 1.64 1.70 3nivA1 LEU 164 HG 0.02 0.03 -0.25 -0.04 1.64 1.40 3nivA1 LEU 164 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3nivA1 LEU 164 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 3nivA1 ALA 165 H 0.07 0.12 -0.09 -0.55 8.40 7.96 3nivA1 ALA 165 HA 0.14 0.18 0.54 -0.75 4.34 4.45 3nivA1 ALA 165 HB3 0.14 0.03 0.09 -0.04 1.41 1.63 3nivA1 ASP 166 H 0.14 0.08 -0.22 -0.55 8.40 7.87 3nivA1 ASP 166 HA 0.15 0.07 0.49 -0.75 4.63 4.58 3nivA1 ASP 166 HB2 0.25 0.14 0.17 -0.04 2.71 3.23 3nivA1 ASP 166 HB3 0.17 0.07 0.07 -0.04 2.70 2.97 3nivA1 VAL 167 H 0.12 0.54 -0.05 -0.55 8.24 8.30 3nivA1 VAL 167 HA 0.00 0.02 0.35 -0.75 4.13 3.75 3nivA1 VAL 167 HB 0.00 0.12 0.15 -0.04 2.12 2.36 3nivA1 VAL 167 HG13 -0.12 -0.02 -0.05 -0.04 0.97 0.74 3nivA1 VAL 167 HG23 -0.04 0.06 -0.10 -0.04 0.95 0.82 3nivA1 CYS 168 H 0.05 0.38 -0.29 -0.55 8.50 8.10 3nivA1 CYS 168 HA -0.05 0.07 0.66 -0.75 4.58 4.51 3nivA1 CYS 168 HB2 0.06 0.09 0.16 -0.04 2.97 3.24 3nivA1 CYS 168 HB3 -0.00 -0.06 0.10 -0.04 2.97 2.97 3nivA1 LEU 169 H 0.04 0.33 -0.18 -0.55 8.37 8.02 3nivA1 LEU 169 HA -0.15 0.02 0.40 -0.75 4.35 3.87 3nivA1 LEU 169 HB2 -0.11 0.10 0.12 -0.04 1.64 1.70 3nivA1 LEU 169 HB3 0.01 0.01 0.20 -0.04 1.64 1.82 3nivA1 LEU 169 HG -0.12 -0.02 -0.27 -0.04 1.64 1.20 3nivA1 LEU 169 HD13 -0.60 -0.02 -0.01 -0.04 0.93 0.25 3nivA1 LEU 169 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 3nivA1 ILE 170 H 0.05 0.52 -0.05 -0.55 8.25 8.21 3nivA1 ILE 170 HA 0.04 -0.02 0.32 -0.75 4.18 3.76 3nivA1 ILE 170 HB 0.17 0.15 0.09 -0.04 1.89 2.25 3nivA1 ILE 170 HG12 -0.15 0.00 -0.04 -0.04 1.49 1.26 3nivA1 ILE 170 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.17 3nivA1 ILE 170 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.80 3nivA1 ILE 170 HD13 -0.01 0.03 -0.03 -0.04 0.88 0.83 3nivA1 PRO 171 HA 0.19 0.02 0.46 -0.51 4.44 4.60 3nivA1 PRO 171 HB2 -0.09 0.06 0.02 -0.04 2.28 2.24 3nivA1 PRO 171 HB3 0.06 -0.04 0.13 -0.04 2.02 2.14 3nivA1 PRO 171 HG2 -0.26 0.08 0.06 -0.04 2.03 1.86 3nivA1 PRO 171 HG3 -1.05 0.01 -0.05 -0.04 2.03 0.90 3nivA1 PRO 171 HD2 -0.12 0.12 -0.43 -0.04 3.68 3.21 3nivA1 PRO 171 HD3 -0.27 0.10 0.03 -0.04 3.65 3.47 3nivA1 GLN 172 H -0.01 0.42 -0.29 -0.55 8.47 8.04 3nivA1 GLN 172 HA 0.04 -0.01 0.43 -0.75 4.36 4.07 3nivA1 GLN 172 HB2 -0.05 0.09 0.12 -0.04 2.15 2.27 3nivA1 GLN 172 HB3 0.06 0.10 0.11 -0.04 2.02 2.25 3nivA1 GLN 172 HG2 -0.21 0.01 -0.04 -0.04 2.40 2.11 3nivA1 GLN 172 HG3 -0.06 -0.06 -0.12 -0.04 2.39 2.11 3nivA1 GLN 172 HE21 -0.07 -0.01 0.02 -0.04 6.97 6.86 3nivA1 GLN 172 HE22 -0.14 -0.06 0.02 -0.04 7.69 7.47 3nivA1 VAL 173 H 0.10 0.56 -0.13 -0.55 8.24 8.22 3nivA1 VAL 173 HA 0.11 0.01 0.44 -0.75 4.13 3.93 3nivA1 VAL 173 HB 0.08 0.13 0.11 -0.04 2.12 2.40 3nivA1 VAL 173 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 3nivA1 VAL 173 HG23 -0.21 0.04 -0.05 -0.04 0.95 0.69 3nivA1 TYR 174 H 0.32 0.58 -0.07 -0.55 8.29 8.56 3nivA1 TYR 174 HA 0.25 -0.01 0.50 -0.75 4.56 4.54 3nivA1 TYR 174 HB2 0.29 0.03 0.12 -0.04 3.06 3.46 3nivA1 TYR 174 HB3 0.25 0.24 0.24 -0.04 2.98 3.67 3nivA1 TYR 174 HD2 0.16 0.03 -0.06 -0.04 7.15 7.24 3nivA1 TYR 174 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.80 3nivA1 ASN 175 H 0.36 0.53 -0.13 -0.55 8.53 8.74 3nivA1 ASN 175 HA 0.30 -0.02 0.42 -0.75 4.76 4.71 3nivA1 ASN 175 HB2 0.22 0.24 0.18 -0.04 2.88 3.47 3nivA1 ASN 175 HB3 0.34 -0.03 -0.03 -0.04 2.79 3.02 3nivA1 ASN 175 HD21 0.17 -0.14 0.03 -0.04 7.03 7.04 3nivA1 ASN 175 HD22 0.15 0.05 0.02 -0.04 7.74 7.92 3nivA1 ALA 176 H 0.18 0.37 -0.33 -0.55 8.40 8.07 3nivA1 ALA 176 HA 0.21 0.01 0.36 -0.75 4.34 4.16 3nivA1 ALA 176 HB3 0.19 0.04 0.09 -0.04 1.41 1.69 3nivA1 HIS 177 H -0.01 0.52 -0.02 -0.55 8.41 8.35 3nivA1 HIS 177 HA 0.12 0.08 0.51 -0.75 4.63 4.58 3nivA1 HIS 177 HB2 -0.01 0.08 0.17 -0.04 3.26 3.46 3nivA1 HIS 177 HB3 0.02 -0.05 0.04 -0.04 3.20 3.17 3nivA1 HIS 177 HD2 0.08 -0.00 -0.10 -0.04 6.97 6.90 3nivA1 HIS 177 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.69 3nivA1 ARG 178 H 0.03 0.56 -0.06 -0.55 8.46 8.44 3nivA1 ARG 178 HA -0.06 -0.02 0.44 -0.75 4.34 3.94 3nivA1 ARG 178 HB2 -0.26 -0.02 0.11 -0.04 1.90 1.70 3nivA1 ARG 178 HB3 0.10 0.18 0.16 -0.04 1.80 2.19 3nivA1 ARG 178 HG2 -0.45 0.02 -0.21 -0.04 1.67 0.99 3nivA1 ARG 178 HG3 -0.19 -0.06 0.07 -0.04 1.67 1.45 3nivA1 ARG 178 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.16 3nivA1 ARG 178 HD3 0.24 0.00 0.00 -0.04 3.22 3.42 3nivA1 PHE 179 H 0.23 0.38 -0.49 -0.55 8.34 7.90 3nivA1 PHE 179 HA -0.29 0.10 0.82 -0.75 4.62 4.49 3nivA1 PHE 179 HB2 -0.25 0.09 0.08 -0.04 3.15 3.03 3nivA1 PHE 179 HB3 -0.31 -0.08 0.15 -0.04 3.06 2.77 3nivA1 PHE 179 HD2 -0.32 0.15 0.00 -0.04 7.28 7.08 3nivA1 PHE 179 HE2 -0.04 -0.06 -0.02 -0.04 7.38 7.22 3nivA1 PHE 179 HZ 0.04 -0.06 -0.01 -0.04 7.32 7.25 3nivA1 HIS 180 H 0.14 0.57 -0.51 -0.55 8.41 8.07 3nivA1 HIS 180 HA 0.16 0.07 0.41 -0.75 4.63 4.51 3nivA1 HIS 180 HB2 0.11 -0.10 0.17 -0.04 3.26 3.40 3nivA1 HIS 180 HB3 0.08 0.01 0.07 -0.04 3.20 3.32 3nivA1 HIS 180 HD2 -0.03 0.13 -0.15 -0.04 6.97 6.88 3nivA1 HIS 180 HE1 0.04 -0.10 -0.04 -0.04 7.75 7.60 3nivA1 PHE 181 H 0.21 0.69 -0.08 -0.55 8.34 8.61 3nivA1 PHE 181 HA -0.41 0.04 0.72 -0.75 4.62 4.23 3nivA1 PHE 181 HB2 -0.47 0.04 0.06 -0.04 3.15 2.73 3nivA1 PHE 181 HB3 -0.06 -0.05 0.05 -0.04 3.06 2.97 3nivA1 PHE 181 HD2 -0.27 -0.02 -0.06 -0.04 7.28 6.89 3nivA1 PHE 181 HE2 0.28 -0.02 -0.04 -0.04 7.38 7.56 3nivA1 PHE 181 HZ 0.29 -0.06 -0.05 -0.04 7.32 7.45 3nivA1 ASP 182 H -0.71 0.12 0.07 -0.55 8.40 7.34 3nivA1 ASP 182 HA -0.09 0.21 0.43 -0.75 4.63 4.43 3nivA1 ASP 182 HB2 -0.12 0.04 -0.01 -0.04 2.71 2.58 3nivA1 ASP 182 HB3 -0.30 -0.04 0.05 -0.04 2.70 2.37 3nivA1 ALA 184 HA -0.05 -0.01 0.25 -0.75 4.34 3.77 3nivA1 ALA 184 HB3 -0.09 0.00 -0.04 -0.04 1.41 1.24 3nivA1 SER 185 H -0.34 0.30 0.35 -0.55 8.46 8.22 3nivA1 SER 185 HA -0.25 0.07 0.35 -0.75 4.49 3.90 3nivA1 SER 185 HB2 -0.36 -0.01 0.13 -0.04 3.95 3.68 3nivA1 SER 185 HB3 -1.18 0.04 0.10 -0.04 3.93 2.85 3nivA1 TYR 186 H -0.14 0.14 -0.66 -0.55 8.29 7.09 3nivA1 TYR 186 HA 0.02 0.25 0.86 -0.75 4.56 4.93 3nivA1 TYR 186 HB2 -0.11 0.01 0.03 -0.04 3.06 2.95 3nivA1 TYR 186 HB3 -0.05 -0.06 0.03 -0.04 2.98 2.85 3nivA1 TYR 186 HD2 0.05 0.05 -0.20 -0.04 7.15 7.00 3nivA1 TYR 186 HE2 0.38 0.05 -0.20 -0.04 6.85 7.04 3nivA1 PRO 187 HA 0.03 0.08 0.28 -0.51 4.44 4.31 3nivA1 PRO 187 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 3nivA1 PRO 187 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 3nivA1 PRO 187 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 3nivA1 PRO 187 HG3 -0.01 0.13 0.02 -0.04 2.03 2.12 3nivA1 PRO 187 HD2 0.05 0.09 0.15 -0.04 3.68 3.93 3nivA1 PRO 187 HD3 -0.03 0.30 -0.62 -0.04 3.65 3.26 3nivA1 ILE 188 H 0.07 0.20 -0.08 -0.55 8.25 7.89 3nivA1 ILE 188 HA 0.04 0.09 0.32 -0.75 4.18 3.88 3nivA1 ILE 188 HB 0.09 -0.02 0.01 -0.04 1.89 1.93 3nivA1 ILE 188 HG12 0.04 0.01 -0.01 -0.04 1.49 1.48 3nivA1 ILE 188 HG13 0.06 -0.06 0.06 -0.04 1.21 1.22 3nivA1 ILE 188 HG23 0.06 0.03 -0.13 -0.04 0.93 0.85 3nivA1 ILE 188 HD13 0.05 0.05 -0.07 -0.04 0.88 0.87 3nivA1 ILE 189 H 0.09 0.09 -0.31 -0.55 8.25 7.57 3nivA1 ILE 189 HA 0.03 0.05 0.38 -0.75 4.18 3.89 3nivA1 ILE 189 HB -0.01 0.06 0.05 -0.04 1.89 1.95 3nivA1 ILE 189 HG12 -0.09 0.00 -0.06 -0.04 1.49 1.30 3nivA1 ILE 189 HG13 0.16 -0.03 -0.09 -0.04 1.21 1.20 3nivA1 ILE 189 HG23 -0.32 0.01 -0.25 -0.04 0.93 0.32 3nivA1 ILE 189 HD13 -0.08 0.00 -0.06 -0.04 0.88 0.70 3nivA1 ASN 190 H 0.03 0.69 -0.08 -0.55 8.53 8.63 3nivA1 ASN 190 HA 0.02 0.00 0.39 -0.75 4.76 4.42 3nivA1 ASN 190 HB2 0.03 0.07 0.08 -0.04 2.88 3.01 3nivA1 ASN 190 HB3 0.04 -0.03 -0.02 -0.04 2.79 2.73 3nivA1 ASN 190 HD21 0.04 0.00 -0.17 -0.04 7.03 6.87 3nivA1 ASN 190 HD22 0.02 -0.00 -0.19 -0.04 7.74 7.53 3nivA1 GLU 191 H 0.03 0.53 -0.28 -0.55 8.60 8.33 3nivA1 GLU 191 HA 0.03 0.01 0.46 -0.75 4.29 4.03 3nivA1 GLU 191 HB2 0.02 0.15 0.14 -0.04 2.09 2.36 3nivA1 GLU 191 HB3 0.01 -0.07 -0.02 -0.04 1.99 1.88 3nivA1 GLU 191 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.25 3nivA1 GLU 191 HG3 0.02 0.24 0.05 -0.04 2.34 2.61 3nivA1 ILE 192 H 0.03 0.57 -0.07 -0.55 8.25 8.24 3nivA1 ILE 192 HA 0.05 0.20 0.38 -0.75 4.18 4.05 3nivA1 ILE 192 HB 0.03 0.04 0.08 -0.04 1.89 2.01 3nivA1 ILE 192 HG12 0.03 -0.10 -0.55 -0.04 1.49 0.82 3nivA1 ILE 192 HG13 0.04 0.23 -0.03 -0.04 1.21 1.41 3nivA1 ILE 192 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.70 3nivA1 ILE 192 HD13 0.12 -0.03 -0.30 -0.04 0.88 0.62 3nivA1 ASN 193 H 0.00 0.69 -0.10 -0.55 8.53 8.58 3nivA1 ASN 193 HA -0.04 -0.04 0.38 -0.75 4.76 4.31 3nivA1 ASN 193 HB2 -0.01 -0.01 0.02 -0.04 2.88 2.84 3nivA1 ASN 193 HB3 0.03 0.09 0.06 -0.04 2.79 2.93 3nivA1 ASN 193 HD21 0.16 -0.03 -0.13 -0.04 7.03 6.99 3nivA1 ASN 193 HD22 0.12 0.04 -0.12 -0.04 7.74 7.74 3nivA1 GLU 194 H 0.03 0.47 -0.25 -0.55 8.60 8.30 3nivA1 GLU 194 HA 0.01 -0.01 0.39 -0.75 4.29 3.92 3nivA1 GLU 194 HB2 0.04 0.16 0.24 -0.04 2.09 2.49 3nivA1 GLU 194 HB3 0.03 -0.05 -0.03 -0.04 1.99 1.90 3nivA1 GLU 194 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 3nivA1 GLU 194 HG3 0.03 0.09 0.05 -0.04 2.34 2.46 3nivA1 TYR 195 H 0.11 0.71 -0.01 -0.55 8.29 8.55 3nivA1 TYR 195 HA -0.04 -0.04 0.41 -0.75 4.56 4.14 3nivA1 TYR 195 HB2 -0.04 -0.06 0.17 -0.04 3.06 3.09 3nivA1 TYR 195 HB3 -0.07 0.24 0.31 -0.04 2.98 3.43 3nivA1 TYR 195 HD2 -0.07 0.04 -0.02 -0.04 7.15 7.07 3nivA1 TYR 195 HE2 -0.03 -0.05 -0.09 -0.04 6.85 6.64 3nivA1 CYS 196 H -0.03 0.78 0.08 -0.55 8.50 8.78 3nivA1 CYS 196 HA -0.58 -0.09 0.33 -0.75 4.58 3.49 3nivA1 CYS 196 HB2 -0.45 0.13 0.12 -0.04 2.97 2.73 3nivA1 CYS 196 HB3 -1.87 -0.09 0.02 -0.04 2.97 0.99 3nivA1 LEU 197 H -0.15 0.55 -0.52 -0.55 8.37 7.70 3nivA1 LEU 197 HA 0.03 -0.06 0.29 -0.75 4.35 3.85 3nivA1 LEU 197 HB2 -0.00 0.19 0.15 -0.04 1.64 1.94 3nivA1 LEU 197 HB3 0.07 -0.10 0.11 -0.04 1.64 1.68 3nivA1 LEU 197 HG 0.01 0.20 0.05 -0.04 1.64 1.85 3nivA1 LEU 197 HD13 0.11 -0.04 -0.08 -0.04 0.93 0.89 3nivA1 LEU 197 HD23 0.18 -0.03 -0.07 -0.04 0.89 0.93 3nivA1 THR 198 H -0.23 0.66 -0.41 -0.55 8.28 7.75 3nivA1 THR 198 HA -0.09 0.10 0.77 -0.75 4.39 4.42 3nivA1 THR 198 HB -0.11 -0.11 0.13 -0.04 4.32 4.18 3nivA1 THR 198 HG23 -0.09 0.06 0.03 -0.04 1.22 1.17 3nivA1 LEU 199 H -0.13 0.52 0.02 -0.55 8.37 8.23 3nivA1 LEU 199 HA -0.02 0.17 0.77 -0.75 4.35 4.51 3nivA1 LEU 199 HB2 0.27 -0.16 0.14 -0.04 1.64 1.85 3nivA1 LEU 199 HB3 0.09 -0.03 0.13 -0.04 1.64 1.79 3nivA1 LEU 199 HG -0.33 0.15 0.12 -0.04 1.64 1.54 3nivA1 LEU 199 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 3nivA1 LEU 199 HD23 -0.20 0.00 -0.06 -0.04 0.89 0.59 3nivA1 PRO 200 HA 0.12 0.08 0.45 -0.51 4.44 4.59 3nivA1 PRO 200 HB2 0.05 0.03 0.03 -0.04 2.28 2.35 3nivA1 PRO 200 HB3 0.05 0.05 0.06 -0.04 2.02 2.15 3nivA1 PRO 200 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 3nivA1 PRO 200 HG3 0.01 0.07 0.10 -0.04 2.03 2.18 3nivA1 PRO 200 HD2 0.03 0.06 0.27 -0.04 3.68 4.00 3nivA1 PRO 200 HD3 -0.00 0.34 0.28 -0.04 3.65 4.23 3nivA1 ALA 201 H 0.10 0.13 -0.17 -0.55 8.40 7.91 3nivA1 ALA 201 HA 0.03 0.10 0.28 -0.75 4.34 3.99 3nivA1 ALA 201 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 3nivA1 PHE 202 H 0.35 0.09 -0.34 -0.55 8.34 7.89 3nivA1 PHE 202 HA 0.05 0.08 0.58 -0.75 4.62 4.56 3nivA1 PHE 202 HB2 0.03 0.24 0.13 -0.04 3.15 3.50 3nivA1 PHE 202 HB3 0.05 -0.03 -0.13 -0.04 3.06 2.92 3nivA1 PHE 202 HD2 -0.03 -0.04 -0.03 -0.04 7.28 7.14 3nivA1 PHE 202 HE2 -0.02 0.03 -0.09 -0.04 7.38 7.26 3nivA1 PHE 202 HZ 0.01 -0.11 -0.18 -0.04 7.32 7.00 3nivA1 HIS 203 H 0.30 0.74 0.02 -0.55 8.41 8.92 3nivA1 HIS 203 HA 0.13 -0.01 0.29 -0.75 4.63 4.29 3nivA1 HIS 203 HB2 0.07 0.20 -0.02 -0.04 3.26 3.47 3nivA1 HIS 203 HB3 0.06 -0.07 0.09 -0.04 3.20 3.24 3nivA1 HIS 203 HD2 0.05 0.07 0.05 -0.04 6.97 7.10 3nivA1 HIS 203 HE1 0.02 -0.03 -0.06 -0.04 7.75 7.64 3nivA1 ASP 204 H 0.14 0.83 -0.11 -0.55 8.40 8.71 3nivA1 ASP 204 HA -0.02 0.01 0.33 -0.75 4.63 4.19 3nivA1 ASP 204 HB2 0.06 0.09 -0.04 -0.04 2.71 2.78 3nivA1 ASP 204 HB3 0.04 -0.05 0.05 -0.04 2.70 2.70 3nivA1 ALA 205 H 0.08 0.37 -0.61 -0.55 8.40 7.70 3nivA1 ALA 205 HA 0.04 0.09 0.60 -0.75 4.34 4.32 3nivA1 ALA 205 HB3 0.12 0.02 -0.03 -0.04 1.41 1.48 3nivA1 ALA 206 H -0.02 0.36 -0.24 -0.55 8.40 7.96 3nivA1 ALA 206 HA -0.77 0.06 0.42 -0.75 4.34 3.29 3nivA1 ALA 206 HB3 -0.12 -0.01 0.12 -0.04 1.41 1.37 3nivA1 PRO 207 HA -0.11 0.12 0.48 -0.51 4.44 4.42 3nivA1 PRO 207 HB2 -0.03 -0.06 0.03 -0.04 2.28 2.17 3nivA1 PRO 207 HB3 -0.10 0.23 0.13 -0.04 2.02 2.24 3nivA1 PRO 207 HG2 -0.86 -0.01 0.08 -0.04 2.03 1.20 3nivA1 PRO 207 HG3 -0.64 0.14 0.12 -0.04 2.03 1.61 3nivA1 PRO 207 HD2 -0.72 0.04 0.22 -0.04 3.68 3.18 3nivA1 PRO 207 HD3 -1.67 0.18 0.24 -0.04 3.65 2.36 3nivA1 GLU 208 H -0.07 0.14 -0.20 -0.55 8.60 7.93 3nivA1 GLU 208 HA 0.02 0.03 0.35 -0.75 4.29 3.94 3nivA1 GLU 208 HB2 -0.02 0.03 0.01 -0.04 2.09 2.07 3nivA1 GLU 208 HB3 -0.00 0.03 -0.03 -0.04 1.99 1.95 3nivA1 GLU 208 HG2 0.07 0.03 0.00 -0.04 2.34 2.40 3nivA1 GLU 208 HG3 0.07 -0.00 0.00 -0.04 2.34 2.37 3nivA1 ALA 209 H -0.11 0.19 -0.43 -0.55 8.40 7.50 3nivA1 ALA 209 HA -0.07 -0.00 0.34 -0.75 4.34 3.85 3nivA1 ALA 209 HB3 -0.11 0.09 -0.00 -0.04 1.41 1.34 3nivA1 ILE 210 H -0.06 0.26 -0.56 -0.55 8.25 7.34 3nivA1 ILE 210 HA -0.06 0.05 0.30 -0.75 4.18 3.72 3nivA1 ILE 210 HB -0.02 0.28 0.16 -0.04 1.89 2.26 3nivA1 ILE 210 HG12 0.02 -0.08 -0.03 -0.04 1.49 1.36 3nivA1 ILE 210 HG13 -0.01 -0.08 -0.04 -0.04 1.21 1.05 3nivA1 ILE 210 HG23 -0.12 -0.05 -0.18 -0.04 0.93 0.53 3nivA1 ILE 210 HD13 -0.04 0.09 -0.16 -0.04 0.88 0.73 3nivA1 SER 211 H -0.12 0.22 -0.19 -0.55 8.46 7.82 3nivA1 SER 211 HA -0.14 0.16 0.65 -0.75 4.49 4.41 3nivA1 SER 211 HB2 -0.13 -0.03 0.05 -0.04 3.95 3.79 3nivA1 SER 211 HB3 -0.31 -0.05 0.00 -0.04 3.93 3.53