============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 12 0.840 -6.543 71.350 20.264 -99.200 -91.000 TYR 16 0.840 -10.725 70.399 18.322 -99.200 -91.000 TYR 23 0.840 2.711 77.873 25.264 -99.200 -91.000 TYR 39 0.840 9.253 74.211 34.976 -99.200 -91.000 HIS 40 0.900 6.251 70.636 32.904 -99.200 -91.000 PHE 41 1.000 6.778 70.392 26.357 -99.200 -91.000 HIS 45 0.900 11.574 75.723 17.166 -99.200 -91.000 HIS 51 0.900 7.297 68.287 13.658 -99.200 -91.000 TRP 58 1.040 6.719 55.389 11.306 -99.200 -91.000 TRP6 58 1.020 5.977 57.057 9.817 -99.200 -91.000 HIS 101 0.900 13.207 75.934 12.952 -99.200 -91.000 PHE 104 1.000 9.077 72.537 13.924 -99.200 -91.000 TRP 108 1.040 9.092 64.407 11.295 -99.200 -91.000 TRP6 108 1.020 7.664 62.643 11.939 -99.200 -91.000 HIS 113 0.900 16.182 61.464 4.146 -99.200 -91.000 TRP 115 1.040 13.613 52.732 9.965 -99.200 -91.000 TRP6 115 1.020 13.495 50.365 10.092 -99.200 -91.000 HIS 127 0.900 14.458 45.015 -6.280 -99.200 -91.000 TYR 132 0.840 9.649 55.942 -3.894 -99.200 -91.000 PHE 142 1.000 0.486 58.574 7.157 -99.200 -91.000 HIS 144 0.900 -9.271 55.800 2.124 -99.200 -91.000 TYR 146 0.840 -6.191 60.395 8.772 -99.200 -91.000 HIS 148 0.900 -9.232 59.661 -1.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yvhA1 SER 4 HA 0.00 -0.04 0.22 -0.75 4.49 3.92 2yvhA1 SER 4 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 2yvhA1 SER 4 HB3 0.00 0.06 0.07 -0.04 3.93 4.03 2yvhA1 LYS 5 H -0.03 0.09 0.10 -0.55 8.42 8.03 2yvhA1 LYS 5 HA -0.05 0.15 0.35 -0.75 4.32 4.02 2yvhA1 LYS 5 HB2 -0.15 -0.04 0.10 -0.04 1.87 1.74 2yvhA1 LYS 5 HB3 -0.15 0.04 0.06 -0.04 1.79 1.71 2yvhA1 LYS 5 HG2 -0.00 0.06 0.02 -0.04 1.46 1.49 2yvhA1 LYS 5 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 2yvhA1 LYS 5 HD2 0.08 0.00 0.01 -0.04 1.69 1.74 2yvhA1 LYS 5 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 2yvhA1 LYS 5 HE2 0.06 -0.01 0.01 -0.04 2.99 3.02 2yvhA1 LYS 5 HE3 0.04 0.00 0.03 -0.04 2.99 3.02 2yvhA1 LYS 6 H -0.14 -0.00 -0.14 -0.55 8.42 7.58 2yvhA1 LYS 6 HA -0.01 0.06 0.47 -0.75 4.32 4.09 2yvhA1 LYS 6 HB2 -0.03 -0.08 0.05 -0.04 1.87 1.77 2yvhA1 LYS 6 HB3 0.11 0.05 -0.05 -0.04 1.79 1.85 2yvhA1 LYS 6 HG2 -0.59 0.07 0.03 -0.04 1.46 0.93 2yvhA1 LYS 6 HG3 -0.16 -0.08 0.05 -0.04 1.46 1.23 2yvhA1 LYS 6 HD2 -0.08 -0.05 0.02 -0.04 1.69 1.54 2yvhA1 LYS 6 HD3 -0.14 0.01 0.01 -0.04 1.68 1.52 2yvhA1 LYS 6 HE2 -0.17 -0.05 0.05 -0.04 2.99 2.78 2yvhA1 LYS 6 HE3 -0.48 0.29 0.11 -0.04 2.99 2.87 2yvhA1 GLU 7 H 0.02 0.09 -0.24 -0.55 8.60 7.92 2yvhA1 GLU 7 HA 0.05 -0.02 0.28 -0.75 4.29 3.85 2yvhA1 GLU 7 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 2yvhA1 GLU 7 HB3 0.01 0.15 0.13 -0.04 1.99 2.24 2yvhA1 GLU 7 HG2 0.01 -0.05 0.10 -0.04 2.34 2.36 2yvhA1 GLU 7 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 2yvhA1 ILE 9 HA 0.03 -0.08 0.35 -0.75 4.18 3.72 2yvhA1 ILE 9 HB 0.26 0.13 0.17 -0.04 1.89 2.41 2yvhA1 ILE 9 HG12 0.07 -0.08 0.07 -0.04 1.49 1.50 2yvhA1 ILE 9 HG13 0.01 0.23 0.18 -0.04 1.21 1.59 2yvhA1 ILE 9 HG23 0.10 -0.03 -0.12 -0.04 0.93 0.84 2yvhA1 ILE 9 HD13 0.01 -0.05 -0.08 -0.04 0.88 0.71 2yvhA1 LEU 10 H 0.03 0.72 -0.37 -0.55 8.37 8.21 2yvhA1 LEU 10 HA -0.17 -0.02 0.41 -0.75 4.35 3.82 2yvhA1 LEU 10 HB2 -0.02 0.11 0.11 -0.04 1.64 1.80 2yvhA1 LEU 10 HB3 -0.09 -0.06 0.04 -0.04 1.64 1.49 2yvhA1 LEU 10 HG 0.04 0.24 -0.00 -0.04 1.64 1.87 2yvhA1 LEU 10 HD13 0.09 -0.00 -0.04 -0.04 0.93 0.93 2yvhA1 LEU 10 HD23 -0.56 -0.03 0.03 -0.04 0.89 0.29 2yvhA1 ARG 11 H -0.01 0.51 0.21 -0.55 8.46 8.62 2yvhA1 ARG 11 HA -0.02 0.00 0.25 -0.75 4.34 3.82 2yvhA1 ARG 11 HB2 -0.00 0.37 0.15 -0.04 1.90 2.38 2yvhA1 ARG 11 HB3 -0.00 -0.01 -0.04 -0.04 1.80 1.70 2yvhA1 ARG 11 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.60 2yvhA1 ARG 11 HG3 -0.01 -0.07 0.05 -0.04 1.67 1.60 2yvhA1 ARG 11 HD2 -0.01 0.12 0.05 -0.04 3.22 3.34 2yvhA1 ARG 11 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2yvhA1 THR 12 H -0.00 0.24 -0.16 -0.55 8.28 7.81 2yvhA1 THR 12 HA 0.02 0.04 0.50 -0.75 4.39 4.21 2yvhA1 THR 12 HB 0.01 0.17 0.03 -0.04 4.32 4.49 2yvhA1 THR 12 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 2yvhA1 ALA 13 H -0.03 0.47 -0.28 -0.55 8.40 8.01 2yvhA1 ALA 13 HA 0.01 0.01 0.57 -0.75 4.34 4.17 2yvhA1 ALA 13 HB3 -0.10 0.03 0.03 -0.04 1.41 1.33 2yvhA1 ILE 14 H -0.02 0.58 -0.10 -0.55 8.25 8.15 2yvhA1 ILE 14 HA -0.03 0.00 0.43 -0.75 4.18 3.84 2yvhA1 ILE 14 HB -0.02 0.14 0.16 -0.04 1.89 2.13 2yvhA1 ILE 14 HG12 -0.04 -0.08 -0.05 -0.04 1.49 1.28 2yvhA1 ILE 14 HG13 -0.06 0.01 -0.05 -0.04 1.21 1.07 2yvhA1 ILE 14 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.73 2yvhA1 ILE 14 HD13 -0.05 0.00 -0.20 -0.04 0.88 0.60 2yvhA1 ASP 15 H 0.01 0.45 -0.15 -0.55 8.40 8.16 2yvhA1 ASP 15 HA -0.02 0.02 0.45 -0.75 4.63 4.32 2yvhA1 ASP 15 HB2 0.02 0.08 0.11 -0.04 2.71 2.89 2yvhA1 ASP 15 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.66 2yvhA1 TYR 16 H 0.15 0.48 -0.31 -0.55 8.29 8.06 2yvhA1 TYR 16 HA 0.08 0.04 0.54 -0.75 4.56 4.47 2yvhA1 TYR 16 HB2 0.05 0.09 0.13 -0.04 3.06 3.29 2yvhA1 TYR 16 HB3 0.02 0.10 0.16 -0.04 2.98 3.21 2yvhA1 TYR 16 HD2 0.09 0.06 -0.11 -0.04 7.15 7.15 2yvhA1 TYR 16 HE2 -0.09 -0.03 -0.21 -0.04 6.85 6.48 2yvhA1 ILE 17 H 0.12 0.53 -0.21 -0.55 8.25 8.13 2yvhA1 ILE 17 HA 0.04 -0.03 -0.03 -0.75 4.18 3.41 2yvhA1 ILE 17 HB 0.01 -0.15 -0.22 -0.04 1.89 1.49 2yvhA1 ILE 17 HG12 -0.01 0.18 0.12 -0.04 1.49 1.75 2yvhA1 ILE 17 HG13 -0.05 -0.00 -0.27 -0.04 1.21 0.86 2yvhA1 ILE 17 HG23 0.12 0.08 -0.06 -0.04 0.93 1.03 2yvhA1 ILE 17 HD13 -0.06 -0.03 -0.05 -0.04 0.88 0.70 2yvhA1 GLY 18 H -0.06 0.35 -0.44 -0.55 8.43 7.73 2yvhA1 GLY 18 HA2 -0.14 -0.04 0.35 -0.51 4.01 3.66 2yvhA1 GLY 18 HA3 -0.11 -0.01 0.25 -0.51 4.01 3.63 2yvhA1 GLU 19 H -0.23 0.37 -0.36 -0.55 8.60 7.83 2yvhA1 GLU 19 HA -0.31 0.05 0.54 -0.75 4.29 3.82 2yvhA1 GLU 19 HB2 -0.31 0.11 0.15 -0.04 2.09 2.00 2yvhA1 GLU 19 HB3 -0.90 0.02 0.10 -0.04 1.99 1.17 2yvhA1 GLU 19 HG2 -0.92 -0.06 -0.01 -0.04 2.34 1.31 2yvhA1 GLU 19 HG3 -0.37 -0.01 0.08 -0.04 2.34 1.99 2yvhA1 TYR 20 H -0.29 0.38 -0.10 -0.55 8.29 7.73 2yvhA1 TYR 20 HA -0.15 0.17 0.86 -0.75 4.56 4.68 2yvhA1 TYR 20 HB2 -0.59 -0.03 0.11 -0.04 3.06 2.51 2yvhA1 TYR 20 HB3 -0.18 -0.09 0.06 -0.04 2.98 2.73 2yvhA1 TYR 20 HD2 -0.90 0.04 -0.01 -0.04 7.15 6.24 2yvhA1 TYR 20 HE2 -0.13 -0.02 -0.02 -0.04 6.85 6.64 2yvhA1 SER 21 H 0.09 0.16 0.12 -0.55 8.46 8.29 2yvhA1 SER 21 HA -0.00 0.33 0.42 -0.75 4.49 4.49 2yvhA1 SER 21 HB2 0.01 -0.04 0.21 -0.04 3.95 4.10 2yvhA1 SER 21 HB3 0.02 0.25 -0.11 -0.04 3.93 4.05 2yvhA1 LEU 22 H 0.01 0.25 0.15 -0.55 8.37 8.24 2yvhA1 LEU 22 HA 0.04 0.13 0.66 -0.75 4.35 4.43 2yvhA1 LEU 22 HB2 0.01 0.00 0.14 -0.04 1.64 1.75 2yvhA1 LEU 22 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 2yvhA1 LEU 22 HG -0.02 -0.02 -0.00 -0.04 1.64 1.55 2yvhA1 LEU 22 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.83 2yvhA1 LEU 22 HD23 -0.07 0.01 0.00 -0.04 0.89 0.79 2yvhA1 GLU 23 H 0.03 0.09 -0.10 -0.55 8.60 8.08 2yvhA1 GLU 23 HA 0.02 0.12 0.15 -0.75 4.29 3.83 2yvhA1 GLU 23 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 2yvhA1 GLU 23 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 2yvhA1 GLU 23 HG2 0.03 -0.05 -0.03 -0.04 2.34 2.26 2yvhA1 GLU 23 HG3 0.02 0.01 -0.10 -0.04 2.34 2.24 2yvhA1 THR 24 H 0.09 0.07 -0.52 -0.55 8.28 7.37 2yvhA1 THR 24 HA 0.03 0.15 0.50 -0.75 4.39 4.31 2yvhA1 THR 24 HB 0.04 -0.02 0.08 -0.04 4.32 4.38 2yvhA1 THR 24 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.08 2yvhA1 LEU 25 H 0.10 0.29 -0.39 -0.55 8.37 7.82 2yvhA1 LEU 25 HA -0.28 0.00 0.70 -0.75 4.35 4.02 2yvhA1 LEU 25 HB2 0.13 0.06 0.13 -0.04 1.64 1.93 2yvhA1 LEU 25 HB3 -0.02 0.16 0.22 -0.04 1.64 1.96 2yvhA1 LEU 25 HG -0.17 -0.08 -0.30 -0.04 1.64 1.04 2yvhA1 LEU 25 HD13 -0.25 -0.01 -0.01 -0.04 0.93 0.62 2yvhA1 LEU 25 HD23 -0.09 0.00 -0.05 -0.04 0.89 0.72 2yvhA1 SER 26 H -0.24 0.20 0.23 -0.55 8.46 8.10 2yvhA1 SER 26 HA -0.13 0.24 0.80 -0.75 4.49 4.64 2yvhA1 SER 26 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.95 2yvhA1 SER 26 HB3 -0.05 0.21 -0.17 -0.04 3.93 3.88 2yvhA1 TYR 27 H -0.07 0.22 0.11 -0.55 8.29 7.99 2yvhA1 TYR 27 HA -0.03 0.15 0.46 -0.75 4.56 4.38 2yvhA1 TYR 27 HB2 -0.01 -0.05 0.16 -0.04 3.06 3.12 2yvhA1 TYR 27 HB3 0.00 0.04 0.02 -0.04 2.98 3.00 2yvhA1 TYR 27 HD2 0.02 -0.02 -0.01 -0.04 7.15 7.10 2yvhA1 TYR 27 HE2 0.07 0.04 -0.10 -0.04 6.85 6.82 2yvhA1 ASP 28 H 0.07 0.12 -0.13 -0.55 8.40 7.91 2yvhA1 ASP 28 HA 0.04 0.07 0.29 -0.75 4.63 4.27 2yvhA1 ASP 28 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 2yvhA1 ASP 28 HB3 0.00 0.07 0.03 -0.04 2.70 2.75 2yvhA1 SER 29 H -0.08 0.06 -0.23 -0.55 8.46 7.68 2yvhA1 SER 29 HA -0.08 0.07 0.40 -0.75 4.49 4.13 2yvhA1 SER 29 HB2 -0.18 0.04 0.13 -0.04 3.95 3.90 2yvhA1 SER 29 HB3 -0.11 -0.01 0.14 -0.04 3.93 3.90 2yvhA1 LEU 30 H -0.15 0.59 -0.09 -0.55 8.37 8.17 2yvhA1 LEU 30 HA -0.17 0.08 0.56 -0.75 4.35 4.07 2yvhA1 LEU 30 HB2 -0.20 -0.03 0.01 -0.04 1.64 1.38 2yvhA1 LEU 30 HB3 -0.03 0.01 0.02 -0.04 1.64 1.60 2yvhA1 LEU 30 HG 0.01 -0.01 -0.18 -0.04 1.64 1.42 2yvhA1 LEU 30 HD13 -0.06 0.02 -0.07 -0.04 0.93 0.78 2yvhA1 LEU 30 HD23 -0.06 -0.00 -0.12 -0.04 0.89 0.67 2yvhA1 ALA 31 H 0.00 0.37 -0.31 -0.55 8.40 7.91 2yvhA1 ALA 31 HA 0.04 0.03 0.46 -0.75 4.34 4.11 2yvhA1 ALA 31 HB3 0.03 0.04 -0.04 -0.04 1.41 1.40 2yvhA1 GLU 32 H -0.00 0.48 0.02 -0.55 8.60 8.54 2yvhA1 GLU 32 HA 0.01 0.02 0.53 -0.75 4.29 4.10 2yvhA1 GLU 32 HB2 -0.00 0.02 0.19 -0.04 2.09 2.26 2yvhA1 GLU 32 HB3 0.01 0.07 0.19 -0.04 1.99 2.22 2yvhA1 GLU 32 HG2 0.03 0.03 -0.03 -0.04 2.34 2.32 2yvhA1 GLU 32 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 2yvhA1 ALA 33 H 0.00 0.42 -0.10 -0.55 8.40 8.18 2yvhA1 ALA 33 HA 0.05 0.02 0.19 -0.75 4.34 3.85 2yvhA1 ALA 33 HB3 0.08 -0.01 0.08 -0.04 1.41 1.52 2yvhA1 THR 34 H 0.02 0.28 -0.45 -0.55 8.28 7.59 2yvhA1 THR 34 HA 0.03 0.17 0.93 -0.75 4.39 4.77 2yvhA1 THR 34 HB 0.04 -0.08 0.15 -0.04 4.32 4.38 2yvhA1 THR 34 HG23 0.03 0.03 0.02 -0.04 1.22 1.26 2yvhA1 GLY 35 H 0.03 0.61 -0.01 -0.55 8.43 8.51 2yvhA1 GLY 35 HA2 0.02 -0.01 0.40 -0.51 4.01 3.92 2yvhA1 GLY 35 HA3 0.02 0.08 0.75 -0.51 4.01 4.35 2yvhA1 LEU 36 H 0.04 0.12 -0.48 -0.55 8.37 7.50 2yvhA1 LEU 36 HA 0.04 0.03 0.49 -0.75 4.35 4.15 2yvhA1 LEU 36 HB2 0.07 0.03 -0.05 -0.04 1.64 1.65 2yvhA1 LEU 36 HB3 0.08 -0.12 0.03 -0.04 1.64 1.59 2yvhA1 LEU 36 HG 0.07 0.12 -0.03 -0.04 1.64 1.76 2yvhA1 LEU 36 HD13 0.17 -0.02 -0.13 -0.04 0.93 0.92 2yvhA1 LEU 36 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 2yvhA1 SER 37 H 0.03 0.05 0.16 -0.55 8.46 8.15 2yvhA1 SER 37 HA 0.02 0.22 0.63 -0.75 4.49 4.61 2yvhA1 SER 37 HB2 0.00 -0.01 0.12 -0.04 3.95 4.03 2yvhA1 SER 37 HB3 0.01 0.15 0.13 -0.04 3.93 4.17 2yvhA1 LYS 38 H 0.01 0.21 0.12 -0.55 8.42 8.20 2yvhA1 LYS 38 HA 0.01 0.14 0.38 -0.75 4.32 4.10 2yvhA1 LYS 38 HB2 0.00 0.06 0.11 -0.04 1.87 2.00 2yvhA1 LYS 38 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 2yvhA1 LYS 38 HG2 -0.08 0.03 -0.16 -0.04 1.46 1.21 2yvhA1 LYS 38 HG3 0.01 -0.05 -0.09 -0.04 1.46 1.29 2yvhA1 LYS 38 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 2yvhA1 LYS 38 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 2yvhA1 LYS 38 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.95 2yvhA1 LYS 38 HE3 0.10 -0.13 -0.01 -0.04 2.99 2.90 2yvhA1 SER 39 H -0.02 0.08 -0.23 -0.55 8.46 7.74 2yvhA1 SER 39 HA -0.10 0.15 0.46 -0.75 4.49 4.25 2yvhA1 SER 39 HB2 -0.03 0.06 -0.08 -0.04 3.95 3.86 2yvhA1 SER 39 HB3 -0.05 0.07 0.04 -0.04 3.93 3.95 2yvhA1 GLY 40 H 0.00 0.04 -0.17 -0.55 8.43 7.76 2yvhA1 GLY 40 HA2 0.02 0.08 0.50 -0.51 4.01 4.10 2yvhA1 GLY 40 HA3 0.05 0.02 0.30 -0.51 4.01 3.87 2yvhA1 LEU 41 H 0.06 0.44 -0.30 -0.55 8.37 8.02 2yvhA1 LEU 41 HA 0.26 0.05 0.28 -0.75 4.35 4.18 2yvhA1 LEU 41 HB2 0.09 0.09 0.02 -0.04 1.64 1.81 2yvhA1 LEU 41 HB3 0.12 0.04 -0.07 -0.04 1.64 1.68 2yvhA1 LEU 41 HG 0.26 -0.01 -0.09 -0.04 1.64 1.76 2yvhA1 LEU 41 HD13 0.15 0.01 -0.10 -0.04 0.93 0.95 2yvhA1 LEU 41 HD23 0.15 -0.03 -0.22 -0.04 0.89 0.74 2yvhA1 ILE 42 H -0.09 0.15 -0.26 -0.55 8.25 7.49 2yvhA1 ILE 42 HA -0.12 0.23 0.25 -0.75 4.18 3.79 2yvhA1 ILE 42 HB -0.21 -0.07 0.12 -0.04 1.89 1.69 2yvhA1 ILE 42 HG12 -0.53 0.01 -0.04 -0.04 1.49 0.88 2yvhA1 ILE 42 HG13 -1.47 0.00 -0.07 -0.04 1.21 -0.36 2yvhA1 ILE 42 HG23 -0.09 -0.00 -0.16 -0.04 0.93 0.64 2yvhA1 ILE 42 HD13 -0.54 0.00 -0.07 -0.04 0.88 0.23 2yvhA1 TYR 43 H 0.03 0.55 -0.21 -0.55 8.29 8.11 2yvhA1 TYR 43 HA -0.11 -0.03 0.39 -0.75 4.56 4.05 2yvhA1 TYR 43 HB2 -0.15 -0.08 0.10 -0.04 3.06 2.89 2yvhA1 TYR 43 HB3 -0.27 0.17 0.15 -0.04 2.98 2.99 2yvhA1 TYR 43 HD2 -0.58 -0.00 -0.05 -0.04 7.15 6.47 2yvhA1 TYR 43 HE2 -0.16 -0.03 -0.03 -0.04 6.85 6.59 2yvhA1 HIS 44 H -0.03 0.30 -0.36 -0.55 8.41 7.77 2yvhA1 HIS 44 HA -0.52 -0.01 0.40 -0.75 4.63 3.74 2yvhA1 HIS 44 HB2 0.01 0.13 0.11 -0.04 3.26 3.47 2yvhA1 HIS 44 HB3 -0.50 -0.05 -0.05 -0.04 3.20 2.55 2yvhA1 HIS 44 HD2 0.11 0.01 -0.12 -0.04 6.97 6.92 2yvhA1 HIS 44 HE1 0.13 -0.05 -0.02 -0.04 7.75 7.76 2yvhA1 PHE 45 H 0.18 0.58 -0.07 -0.55 8.34 8.47 2yvhA1 PHE 45 HA 0.03 0.15 0.73 -0.75 4.62 4.78 2yvhA1 PHE 45 HB2 0.18 -0.03 0.08 -0.04 3.15 3.33 2yvhA1 PHE 45 HB3 0.08 -0.10 -0.06 -0.04 3.06 2.94 2yvhA1 PHE 45 HD2 0.07 0.02 -0.13 -0.04 7.28 7.19 2yvhA1 PHE 45 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.33 2yvhA1 PHE 45 HZ -0.02 0.00 -0.06 -0.04 7.32 7.20 2yvhA1 PRO 46 HA 0.02 0.22 0.30 -0.51 4.44 4.46 2yvhA1 PRO 46 HB2 0.03 -0.08 -0.05 -0.04 2.28 2.14 2yvhA1 PRO 46 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 2yvhA1 PRO 46 HG2 -0.03 -0.04 0.03 -0.04 2.03 1.96 2yvhA1 PRO 46 HG3 -0.12 0.18 0.01 -0.04 2.03 2.06 2yvhA1 PRO 46 HD2 0.08 -0.04 0.11 -0.04 3.68 3.79 2yvhA1 PRO 46 HD3 -0.08 0.37 -0.03 -0.04 3.65 3.87 2yvhA1 SER 47 H 0.19 0.20 -0.23 -0.55 8.46 8.07 2yvhA1 SER 47 HA 0.22 0.17 0.51 -0.75 4.49 4.64 2yvhA1 SER 47 HB2 0.12 -0.03 0.15 -0.04 3.95 4.15 2yvhA1 SER 47 HB3 0.11 0.15 -0.08 -0.04 3.93 4.06 2yvhA1 ARG 48 H 0.14 0.20 0.12 -0.55 8.46 8.37 2yvhA1 ARG 48 HA -0.15 0.13 0.46 -0.75 4.34 4.03 2yvhA1 ARG 48 HB2 -0.07 0.02 0.14 -0.04 1.90 1.95 2yvhA1 ARG 48 HB3 0.03 -0.02 0.08 -0.04 1.80 1.85 2yvhA1 ARG 48 HG2 -0.03 0.01 -0.20 -0.04 1.67 1.41 2yvhA1 ARG 48 HG3 -0.21 0.00 0.04 -0.04 1.67 1.46 2yvhA1 ARG 48 HD2 -0.06 -0.05 0.03 -0.04 3.22 3.10 2yvhA1 ARG 48 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 2yvhA1 HIS 49 H 0.17 0.10 -0.09 -0.55 8.41 8.04 2yvhA1 HIS 49 HA 0.14 0.11 0.45 -0.75 4.63 4.57 2yvhA1 HIS 49 HB2 -0.03 0.04 0.09 -0.04 3.26 3.31 2yvhA1 HIS 49 HB3 0.01 -0.04 0.04 -0.04 3.20 3.16 2yvhA1 HIS 49 HD2 -0.03 0.01 -0.15 -0.04 6.97 6.76 2yvhA1 HIS 49 HE1 -1.30 -0.06 -0.05 -0.04 7.75 6.31 2yvhA1 ALA 50 H 0.15 0.04 -0.41 -0.55 8.40 7.64 2yvhA1 ALA 50 HA 0.03 0.04 0.24 -0.75 4.34 3.89 2yvhA1 ALA 50 HB3 0.18 0.02 0.04 -0.04 1.41 1.60 2yvhA1 LEU 51 H 0.05 0.31 -0.18 -0.55 8.37 8.00 2yvhA1 LEU 51 HA -0.47 0.05 0.48 -0.75 4.35 3.66 2yvhA1 LEU 51 HB2 -0.10 0.01 0.06 -0.04 1.64 1.57 2yvhA1 LEU 51 HB3 -0.17 0.06 0.18 -0.04 1.64 1.67 2yvhA1 LEU 51 HG -0.28 0.05 -0.28 -0.04 1.64 1.10 2yvhA1 LEU 51 HD13 -0.54 0.00 -0.07 -0.04 0.93 0.27 2yvhA1 LEU 51 HD23 -0.27 -0.02 -0.12 -0.04 0.89 0.44 2yvhA1 LEU 52 H -0.09 0.50 -0.01 -0.55 8.37 8.22 2yvhA1 LEU 52 HA -0.17 0.02 0.31 -0.75 4.35 3.75 2yvhA1 LEU 52 HB2 -0.01 0.02 0.13 -0.04 1.64 1.74 2yvhA1 LEU 52 HB3 -0.47 0.00 -0.08 -0.04 1.64 1.05 2yvhA1 LEU 52 HG -0.17 0.01 0.00 -0.04 1.64 1.45 2yvhA1 LEU 52 HD13 -0.12 0.01 -0.05 -0.04 0.93 0.72 2yvhA1 LEU 52 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.80 2yvhA1 LEU 53 H -0.03 0.66 -0.06 -0.55 8.37 8.39 2yvhA1 LEU 53 HA 0.13 0.01 0.47 -0.75 4.35 4.20 2yvhA1 LEU 53 HB2 -0.18 0.06 0.03 -0.04 1.64 1.51 2yvhA1 LEU 53 HB3 -0.00 0.06 -0.03 -0.04 1.64 1.63 2yvhA1 LEU 53 HG -0.03 -0.11 -0.09 -0.04 1.64 1.38 2yvhA1 LEU 53 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.83 2yvhA1 LEU 53 HD23 0.16 -0.00 -0.09 -0.04 0.89 0.91 2yvhA1 GLY 54 H -0.03 0.53 -0.29 -0.55 8.43 8.09 2yvhA1 GLY 54 HA2 0.03 -0.06 0.31 -0.51 4.01 3.78 2yvhA1 GLY 54 HA3 -0.03 0.06 0.28 -0.51 4.01 3.81 2yvhA1 HIS 56 HA -0.03 -0.11 0.29 -0.75 4.63 4.03 2yvhA1 HIS 56 HB2 -0.11 0.09 0.12 -0.04 3.26 3.33 2yvhA1 HIS 56 HB3 -0.24 -0.02 -0.09 -0.04 3.20 2.81 2yvhA1 HIS 56 HD2 -0.70 0.20 -0.15 -0.04 6.97 6.28 2yvhA1 HIS 56 HE1 0.20 0.32 -0.02 -0.04 7.75 8.20 2yvhA1 GLU 57 H -0.05 0.69 -0.81 -0.55 8.60 7.88 2yvhA1 GLU 57 HA -0.23 0.03 0.36 -0.75 4.29 3.70 2yvhA1 GLU 57 HB2 -0.03 0.18 0.14 -0.04 2.09 2.33 2yvhA1 GLU 57 HB3 -0.05 -0.08 -0.02 -0.04 1.99 1.79 2yvhA1 GLU 57 HG2 -0.06 -0.05 0.05 -0.04 2.34 2.24 2yvhA1 GLU 57 HG3 -0.06 0.01 0.04 -0.04 2.34 2.29 2yvhA1 LEU 58 H -0.09 0.68 0.28 -0.55 8.37 8.69 2yvhA1 LEU 58 HA -0.06 0.02 0.45 -0.75 4.35 4.01 2yvhA1 LEU 58 HB2 -0.04 0.13 0.15 -0.04 1.64 1.84 2yvhA1 LEU 58 HB3 -0.06 -0.00 0.04 -0.04 1.64 1.57 2yvhA1 LEU 58 HG -0.03 -0.05 -0.14 -0.04 1.64 1.38 2yvhA1 LEU 58 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 2yvhA1 LEU 58 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 2yvhA1 LEU 59 H -0.13 0.25 -0.19 -0.55 8.37 7.76 2yvhA1 LEU 59 HA 0.02 0.04 0.47 -0.75 4.35 4.11 2yvhA1 LEU 59 HB2 0.04 0.11 0.07 -0.04 1.64 1.82 2yvhA1 LEU 59 HB3 0.35 0.02 -0.05 -0.04 1.64 1.92 2yvhA1 LEU 59 HG 0.11 -0.02 -0.01 -0.04 1.64 1.68 2yvhA1 LEU 59 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.79 2yvhA1 LEU 59 HD23 0.05 0.00 -0.16 -0.04 0.89 0.74 2yvhA1 ALA 60 H -0.54 0.59 -0.16 -0.55 8.40 7.74 2yvhA1 ALA 60 HA -0.31 0.01 0.35 -0.75 4.34 3.63 2yvhA1 ALA 60 HB3 -1.11 0.02 0.13 -0.04 1.41 0.41 2yvhA1 ASP 61 H -0.13 0.25 -0.57 -0.55 8.40 7.41 2yvhA1 ASP 61 HA -0.04 0.07 0.55 -0.75 4.63 4.46 2yvhA1 ASP 61 HB2 -0.09 0.41 0.18 -0.04 2.71 3.17 2yvhA1 ASP 61 HB3 -0.04 0.02 0.02 -0.04 2.70 2.66 2yvhA1 ASP 62 H -0.01 0.60 0.14 -0.55 8.40 8.59 2yvhA1 ASP 62 HA 0.01 0.04 0.76 -0.75 4.63 4.69 2yvhA1 ASP 62 HB2 0.03 0.08 0.18 -0.04 2.71 2.97 2yvhA1 ASP 62 HB3 0.01 -0.01 0.01 -0.04 2.70 2.67 2yvhA1 TRP 63 H 0.20 0.39 -0.27 -0.55 7.97 7.75 2yvhA1 TRP 63 HA -0.10 0.10 0.34 -0.75 4.62 4.21 2yvhA1 TRP 63 HB2 0.02 0.06 0.08 -0.04 3.23 3.35 2yvhA1 TRP 63 HB3 0.01 0.07 0.04 -0.04 3.23 3.30 2yvhA1 TRP 63 HD1 -0.22 -0.04 -0.05 -0.04 7.22 6.87 2yvhA1 TRP 63 HE1 -0.20 -0.00 -0.09 -0.04 10.20 9.87 2yvhA1 TRP 63 HE3 0.35 -0.00 -0.07 -0.04 7.59 7.83 2yvhA1 TRP 63 HZ2 -0.21 0.02 -0.08 -0.04 7.44 7.13 2yvhA1 TRP 63 HZ3 -0.22 -0.02 -0.08 -0.04 7.13 6.77 2yvhA1 TRP 63 HH2 -0.33 0.01 -0.08 -0.04 7.19 6.74 2yvhA1 ASP 64 H 0.05 0.21 -0.27 -0.55 8.40 7.85 2yvhA1 ASP 64 HA -0.27 0.10 0.43 -0.75 4.63 4.14 2yvhA1 ASP 64 HB2 -0.03 0.07 0.14 -0.04 2.71 2.85 2yvhA1 ASP 64 HB3 0.00 0.05 0.16 -0.04 2.70 2.87 2yvhA1 LYS 65 H 0.01 0.43 -0.31 -0.55 8.42 8.00 2yvhA1 LYS 65 HA 0.01 0.02 0.42 -0.75 4.32 4.02 2yvhA1 LYS 65 HB2 0.01 -0.02 0.12 -0.04 1.87 1.93 2yvhA1 LYS 65 HB3 0.01 0.11 0.25 -0.04 1.79 2.11 2yvhA1 LYS 65 HG2 -0.00 0.03 -0.27 -0.04 1.46 1.18 2yvhA1 LYS 65 HG3 0.01 -0.07 0.00 -0.04 1.46 1.36 2yvhA1 LYS 65 HD2 0.00 -0.03 0.02 -0.04 1.69 1.63 2yvhA1 LYS 65 HD3 0.00 0.03 0.06 -0.04 1.68 1.73 2yvhA1 LYS 65 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2yvhA1 LYS 65 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2yvhA1 GLU 66 H 0.01 0.82 -0.09 -0.55 8.60 8.79 2yvhA1 GLU 66 HA -0.03 -0.06 0.28 -0.75 4.29 3.73 2yvhA1 GLU 66 HB2 -0.02 0.26 0.18 -0.04 2.09 2.47 2yvhA1 GLU 66 HB3 -0.05 0.02 0.01 -0.04 1.99 1.93 2yvhA1 GLU 66 HG2 -0.04 -0.06 0.06 -0.04 2.34 2.26 2yvhA1 GLU 66 HG3 -0.07 0.03 0.06 -0.04 2.34 2.31 2yvhA1 LEU 67 H -0.11 0.29 -1.39 -0.55 8.37 6.61 2yvhA1 LEU 67 HA -0.19 0.01 0.63 -0.75 4.35 4.04 2yvhA1 LEU 67 HB2 -0.19 -0.02 -0.11 -0.04 1.64 1.26 2yvhA1 LEU 67 HB3 -0.25 0.45 0.04 -0.04 1.64 1.83 2yvhA1 LEU 67 HG -1.88 -0.07 0.07 -0.04 1.64 -0.28 2yvhA1 LEU 67 HD13 -0.18 -0.01 -0.16 -0.04 0.93 0.54 2yvhA1 LEU 67 HD23 -1.52 0.02 -0.05 -0.04 0.89 -0.71 2yvhA1 ARG 68 H -0.06 0.15 -0.16 -0.55 8.46 7.84 2yvhA1 ARG 68 HA 0.11 0.12 0.80 -0.75 4.34 4.61 2yvhA1 ARG 68 HB2 0.04 0.23 0.00 -0.04 1.90 2.12 2yvhA1 ARG 68 HB3 0.03 -0.03 0.19 -0.04 1.80 1.95 2yvhA1 ARG 68 HG2 0.08 -0.06 0.01 -0.04 1.67 1.66 2yvhA1 ARG 68 HG3 0.10 -0.04 0.04 -0.04 1.67 1.72 2yvhA1 ARG 68 HD2 0.19 -0.08 0.05 -0.04 3.22 3.33 2yvhA1 ARG 68 HD3 0.34 0.12 0.14 -0.04 3.22 3.79 2yvhA1 ASP 69 H -0.00 0.41 0.16 -0.55 8.40 8.42 2yvhA1 ASP 69 HA 0.02 0.11 0.47 -0.75 4.63 4.47 2yvhA1 ASP 69 HB2 0.00 0.02 0.12 -0.04 2.71 2.81 2yvhA1 ASP 69 HB3 -0.00 0.04 0.07 -0.04 2.70 2.76 2yvhA1 ILE 70 H -0.00 -0.12 -0.95 -0.55 8.25 6.63 2yvhA1 ILE 70 HA 0.00 0.21 0.94 -0.75 4.18 4.58 2yvhA1 ILE 70 HB -0.04 0.18 -0.04 -0.04 1.89 1.95 2yvhA1 ILE 70 HG12 -0.01 -0.06 0.06 -0.04 1.49 1.45 2yvhA1 ILE 70 HG13 -0.02 0.03 -0.03 -0.04 1.21 1.15 2yvhA1 ILE 70 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.65 2yvhA1 ILE 70 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.78 2yvhA1 THR 71 H 0.04 0.03 -0.14 -0.55 8.28 7.66 2yvhA1 THR 71 HA 0.08 0.10 0.67 -0.75 4.39 4.48 2yvhA1 THR 71 HB 0.17 0.11 0.04 -0.04 4.32 4.60 2yvhA1 THR 71 HG23 0.19 -0.01 -0.07 -0.04 1.22 1.29 2yvhA1 ARG 72 H 0.07 0.14 0.08 -0.55 8.46 8.20 2yvhA1 ARG 72 HA 0.05 0.27 0.71 -0.75 4.34 4.62 2yvhA1 ARG 72 HB2 0.04 0.07 -0.04 -0.04 1.90 1.92 2yvhA1 ARG 72 HB3 0.03 -0.04 0.11 -0.04 1.80 1.86 2yvhA1 ARG 72 HG2 0.03 -0.00 0.02 -0.04 1.67 1.68 2yvhA1 ARG 72 HG3 0.03 0.07 -0.17 -0.04 1.67 1.57 2yvhA1 ARG 72 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2yvhA1 ARG 72 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 2yvhA1 ASP 73 H 0.08 0.13 -0.37 -0.55 8.40 7.70 2yvhA1 ASP 73 HA 0.04 0.11 0.49 -0.75 4.63 4.51 2yvhA1 ASP 73 HB2 0.03 0.20 0.05 -0.04 2.71 2.96 2yvhA1 ASP 73 HB3 0.04 -0.05 -0.12 -0.04 2.70 2.53 2yvhA1 PRO 74 HA 0.04 0.10 0.18 -0.51 4.44 4.25 2yvhA1 PRO 74 HB2 -0.05 0.06 -0.06 -0.04 2.28 2.20 2yvhA1 PRO 74 HB3 0.04 0.10 0.08 -0.04 2.02 2.20 2yvhA1 PRO 74 HG2 0.01 -0.02 0.00 -0.04 2.03 1.99 2yvhA1 PRO 74 HG3 0.04 0.08 0.03 -0.04 2.03 2.14 2yvhA1 PRO 74 HD2 0.04 0.11 0.09 -0.04 3.68 3.88 2yvhA1 PRO 74 HD3 0.08 0.22 0.03 -0.04 3.65 3.94 2yvhA1 GLU 75 H 0.01 -0.04 -0.66 -0.55 8.60 7.36 2yvhA1 GLU 75 HA -0.02 0.02 0.38 -0.75 4.29 3.91 2yvhA1 GLU 75 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 2yvhA1 GLU 75 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 2yvhA1 GLU 75 HG2 -0.00 0.02 -0.19 -0.04 2.34 2.12 2yvhA1 GLU 75 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.28 2yvhA1 ASP 76 H 0.02 0.21 -0.01 -0.55 8.40 8.07 2yvhA1 ASP 76 HA 0.00 0.25 0.16 -0.75 4.63 4.29 2yvhA1 ASP 76 HB2 0.03 0.02 0.09 -0.04 2.71 2.80 2yvhA1 ASP 76 HB3 0.02 0.01 0.03 -0.04 2.70 2.71 2yvhA1 PRO 77 HA 0.03 0.16 0.41 -0.51 4.44 4.53 2yvhA1 PRO 77 HB2 0.10 0.06 0.05 -0.04 2.28 2.44 2yvhA1 PRO 77 HB3 0.06 0.06 0.14 -0.04 2.02 2.25 2yvhA1 PRO 77 HG2 0.07 -0.04 0.13 -0.04 2.03 2.16 2yvhA1 PRO 77 HG3 0.06 0.06 0.11 -0.04 2.03 2.22 2yvhA1 PRO 77 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 2yvhA1 PRO 77 HD3 0.01 0.22 0.21 -0.04 3.65 4.05 2yvhA1 LEU 78 H 0.07 0.10 -0.13 -0.55 8.37 7.85 2yvhA1 LEU 78 HA 0.06 0.10 0.39 -0.75 4.35 4.15 2yvhA1 LEU 78 HB2 0.06 -0.05 0.07 -0.04 1.64 1.67 2yvhA1 LEU 78 HB3 0.05 0.06 -0.02 -0.04 1.64 1.69 2yvhA1 LEU 78 HG 0.07 0.06 -0.01 -0.04 1.64 1.72 2yvhA1 LEU 78 HD13 0.14 -0.00 0.00 -0.04 0.93 1.03 2yvhA1 LEU 78 HD23 0.08 0.04 -0.01 -0.04 0.89 0.96 2yvhA1 GLU 79 H 0.06 0.14 -0.16 -0.55 8.60 8.10 2yvhA1 GLU 79 HA 0.07 0.09 0.59 -0.75 4.29 4.29 2yvhA1 GLU 79 HB2 0.06 -0.02 0.11 -0.04 2.09 2.19 2yvhA1 GLU 79 HB3 0.09 0.02 -0.04 -0.04 1.99 2.01 2yvhA1 GLU 79 HG2 0.05 0.03 0.02 -0.04 2.34 2.40 2yvhA1 GLU 79 HG3 0.05 0.01 0.00 -0.04 2.34 2.36 2yvhA1 ARG 80 H 0.11 0.42 -0.20 -0.55 8.46 8.24 2yvhA1 ARG 80 HA 0.47 0.06 0.63 -0.75 4.34 4.74 2yvhA1 ARG 80 HB2 0.15 0.10 0.06 -0.04 1.90 2.16 2yvhA1 ARG 80 HB3 0.30 0.04 0.10 -0.04 1.80 2.21 2yvhA1 ARG 80 HG2 -0.05 -0.03 -0.04 -0.04 1.67 1.51 2yvhA1 ARG 80 HG3 0.04 0.27 0.00 -0.04 1.67 1.95 2yvhA1 ARG 80 HD2 -0.10 0.05 -0.21 -0.04 3.22 2.92 2yvhA1 ARG 80 HD3 -0.04 -0.10 -0.03 -0.04 3.22 3.01 2yvhA1 LEU 81 H 0.11 0.45 -0.01 -0.55 8.37 8.37 2yvhA1 LEU 81 HA 0.11 0.07 0.45 -0.75 4.35 4.22 2yvhA1 LEU 81 HB2 0.07 0.04 0.13 -0.04 1.64 1.84 2yvhA1 LEU 81 HB3 0.06 0.07 0.23 -0.04 1.64 1.96 2yvhA1 LEU 81 HG 0.03 0.00 -0.18 -0.04 1.64 1.46 2yvhA1 LEU 81 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2yvhA1 LEU 81 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2yvhA1 ARG 82 H 0.08 0.51 -0.10 -0.55 8.46 8.40 2yvhA1 ARG 82 HA 0.04 0.05 0.32 -0.75 4.34 3.99 2yvhA1 ARG 82 HB2 0.04 0.03 0.11 -0.04 1.90 2.04 2yvhA1 ARG 82 HB3 0.06 0.05 0.09 -0.04 1.80 1.96 2yvhA1 ARG 82 HG2 0.03 -0.01 -0.15 -0.04 1.67 1.50 2yvhA1 ARG 82 HG3 0.02 0.00 0.04 -0.04 1.67 1.70 2yvhA1 ARG 82 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2yvhA1 ARG 82 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.18 2yvhA1 ALA 83 H 0.10 0.23 -0.56 -0.55 8.40 7.63 2yvhA1 ALA 83 HA 0.02 0.00 0.31 -0.75 4.34 3.91 2yvhA1 ALA 83 HB3 0.05 0.05 0.07 -0.04 1.41 1.54 2yvhA1 VAL 84 H 0.12 0.74 0.03 -0.55 8.24 8.58 2yvhA1 VAL 84 HA 0.12 0.00 0.48 -0.75 4.13 3.98 2yvhA1 VAL 84 HB 0.10 0.10 0.17 -0.04 2.12 2.46 2yvhA1 VAL 84 HG13 0.10 -0.02 -0.20 -0.04 0.97 0.80 2yvhA1 VAL 84 HG23 0.20 0.05 -0.10 -0.04 0.95 1.06 2yvhA1 VAL 85 H 0.05 0.67 -0.23 -0.55 8.24 8.17 2yvhA1 VAL 85 HA 0.02 -0.02 0.41 -0.75 4.13 3.78 2yvhA1 VAL 85 HB 0.02 0.15 0.14 -0.04 2.12 2.39 2yvhA1 VAL 85 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.74 2yvhA1 VAL 85 HG23 0.02 0.00 -0.02 -0.04 0.95 0.91 2yvhA1 VAL 86 H 0.01 0.51 -0.07 -0.55 8.24 8.13 2yvhA1 VAL 86 HA -0.03 0.03 0.43 -0.75 4.13 3.82 2yvhA1 VAL 86 HB -0.02 0.08 0.14 -0.04 2.12 2.28 2yvhA1 VAL 86 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.74 2yvhA1 VAL 86 HG23 -0.00 0.02 0.02 -0.04 0.95 0.94 2yvhA1 THR 87 H -0.03 0.71 -0.07 -0.55 8.28 8.35 2yvhA1 THR 87 HA -0.15 -0.06 0.35 -0.75 4.39 3.77 2yvhA1 THR 87 HB -0.29 -0.05 -0.03 -0.04 4.32 3.92 2yvhA1 THR 87 HG23 -0.05 0.07 -0.07 -0.04 1.22 1.12 2yvhA1 LEU 88 H -0.05 0.69 -0.12 -0.55 8.37 8.35 2yvhA1 LEU 88 HA -0.51 -0.03 0.33 -0.75 4.35 3.39 2yvhA1 LEU 88 HB2 -0.01 0.09 0.11 -0.04 1.64 1.79 2yvhA1 LEU 88 HB3 -0.03 0.01 -0.12 -0.04 1.64 1.47 2yvhA1 LEU 88 HG 0.20 0.02 0.00 -0.04 1.64 1.82 2yvhA1 LEU 88 HD13 0.10 -0.03 -0.16 -0.04 0.93 0.80 2yvhA1 LEU 88 HD23 -0.37 -0.02 -0.05 -0.04 0.89 0.40 2yvhA1 ALA 89 H -0.05 0.57 -0.17 -0.55 8.40 8.20 2yvhA1 ALA 89 HA -0.01 -0.00 0.40 -0.75 4.34 3.98 2yvhA1 ALA 89 HB3 -0.03 -0.02 0.13 -0.04 1.41 1.46 2yvhA1 GLU 90 H -0.11 0.31 -0.22 -0.55 8.60 8.03 2yvhA1 GLU 90 HA -0.05 0.18 1.01 -0.75 4.29 4.67 2yvhA1 GLU 90 HB2 -0.05 -0.11 0.07 -0.04 2.09 1.96 2yvhA1 GLU 90 HB3 -0.05 0.01 -0.24 -0.04 1.99 1.68 2yvhA1 GLU 90 HG2 -0.07 0.43 0.04 -0.04 2.34 2.71 2yvhA1 GLU 90 HG3 -0.07 -0.06 -0.18 -0.04 2.34 2.00 2yvhA1 ASN 91 H -0.19 0.47 0.18 -0.55 8.53 8.44 2yvhA1 ASN 91 HA -0.12 0.17 0.78 -0.75 4.76 4.83 2yvhA1 ASN 91 HB2 -0.15 -0.07 0.22 -0.04 2.88 2.84 2yvhA1 ASN 91 HB3 -0.10 0.00 0.06 -0.04 2.79 2.72 2yvhA1 ASN 91 HD21 -0.09 0.02 -0.11 -0.04 7.03 6.81 2yvhA1 ASN 91 HD22 -0.08 -0.02 -0.15 -0.04 7.74 7.45 2yvhA1 VAL 92 H -0.17 0.39 -0.24 -0.55 8.24 7.67 2yvhA1 VAL 92 HA -0.32 -0.06 0.62 -0.75 4.13 3.61 2yvhA1 VAL 92 HB -0.78 0.16 -0.33 -0.04 2.12 1.13 2yvhA1 VAL 92 HG13 -1.00 0.03 -0.07 -0.04 0.97 -0.11 2yvhA1 VAL 92 HG23 -1.77 0.00 -0.07 -0.04 0.95 -0.93 2yvhA1 SER 93 H -0.04 -0.03 0.02 -0.55 8.46 7.87 2yvhA1 SER 93 HA 0.23 0.41 0.88 -0.75 4.49 5.25 2yvhA1 SER 93 HB2 0.10 -0.07 0.21 -0.04 3.95 4.15 2yvhA1 SER 93 HB3 0.07 0.15 -0.08 -0.04 3.93 4.03 2yvhA1 ARG 94 H -0.21 0.16 0.15 -0.55 8.46 8.01 2yvhA1 ARG 94 HA -0.82 0.11 0.31 -0.75 4.34 3.19 2yvhA1 ARG 94 HB2 -0.79 0.01 0.15 -0.04 1.90 1.23 2yvhA1 ARG 94 HB3 -0.32 0.05 0.15 -0.04 1.80 1.64 2yvhA1 ARG 94 HG2 -0.38 -0.07 0.00 -0.04 1.67 1.18 2yvhA1 ARG 94 HG3 -1.00 -0.02 0.06 -0.04 1.67 0.67 2yvhA1 ARG 94 HD2 -0.14 -0.04 0.05 -0.04 3.22 3.05 2yvhA1 ARG 94 HD3 -0.20 0.33 0.10 -0.04 3.22 3.42 2yvhA1 PRO 95 HA -0.08 0.08 0.41 -0.51 4.44 4.34 2yvhA1 PRO 95 HB2 -0.03 -0.04 0.02 -0.04 2.28 2.19 2yvhA1 PRO 95 HB3 -0.04 0.06 0.04 -0.04 2.02 2.04 2yvhA1 PRO 95 HG2 -0.05 0.04 -0.07 -0.04 2.03 1.91 2yvhA1 PRO 95 HG3 -0.08 0.12 0.03 -0.04 2.03 2.06 2yvhA1 PRO 95 HD2 -0.08 0.01 -0.02 -0.04 3.68 3.54 2yvhA1 PRO 95 HD3 -0.14 0.11 0.16 -0.04 3.65 3.74 2yvhA1 GLU 96 H 0.02 0.12 -0.22 -0.55 8.60 7.96 2yvhA1 GLU 96 HA 0.19 0.02 0.39 -0.75 4.29 4.13 2yvhA1 GLU 96 HB2 0.11 0.14 -0.02 -0.04 2.09 2.27 2yvhA1 GLU 96 HB3 0.15 0.05 -0.13 -0.04 1.99 2.02 2yvhA1 GLU 96 HG2 0.02 0.10 -0.02 -0.04 2.34 2.41 2yvhA1 GLU 96 HG3 0.37 -0.03 -0.01 -0.04 2.34 2.62 2yvhA1 LEU 97 H 0.00 0.35 -0.25 -0.55 8.37 7.92 2yvhA1 LEU 97 HA 0.03 0.04 0.49 -0.75 4.35 4.16 2yvhA1 LEU 97 HB2 -0.34 0.11 0.08 -0.04 1.64 1.46 2yvhA1 LEU 97 HB3 -0.27 0.08 0.15 -0.04 1.64 1.57 2yvhA1 LEU 97 HG -0.45 0.05 -0.02 -0.04 1.64 1.17 2yvhA1 LEU 97 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.64 2yvhA1 LEU 97 HD23 -0.17 -0.02 -0.01 -0.04 0.89 0.65 2yvhA1 LEU 98 H -0.12 0.65 -0.02 -0.55 8.37 8.34 2yvhA1 LEU 98 HA -0.06 -0.02 0.32 -0.75 4.35 3.84 2yvhA1 LEU 98 HB2 -0.08 0.13 0.14 -0.04 1.64 1.79 2yvhA1 LEU 98 HB3 -0.05 -0.16 0.03 -0.04 1.64 1.41 2yvhA1 LEU 98 HG -0.16 0.23 -0.00 -0.04 1.64 1.67 2yvhA1 LEU 98 HD13 -0.08 -0.06 -0.11 -0.04 0.93 0.64 2yvhA1 LEU 98 HD23 -0.09 -0.03 -0.00 -0.04 0.89 0.73 2yvhA1 LEU 99 H -0.04 0.66 -0.05 -0.55 8.37 8.39 2yvhA1 LEU 99 HA -0.08 -0.02 0.51 -0.75 4.35 4.00 2yvhA1 LEU 99 HB2 0.05 0.10 0.15 -0.04 1.64 1.89 2yvhA1 LEU 99 HB3 0.12 0.01 -0.02 -0.04 1.64 1.71 2yvhA1 LEU 99 HG -0.97 0.06 0.04 -0.04 1.64 0.72 2yvhA1 LEU 99 HD13 -0.23 -0.02 -0.04 -0.04 0.93 0.60 2yvhA1 LEU 99 HD23 -0.09 -0.00 -0.08 -0.04 0.89 0.68 2yvhA1 LEU 100 H -0.12 0.66 -0.13 -0.55 8.37 8.24 2yvhA1 LEU 100 HA -0.40 -0.03 0.42 -0.75 4.35 3.59 2yvhA1 LEU 100 HB2 -0.12 0.15 0.20 -0.04 1.64 1.83 2yvhA1 LEU 100 HB3 -0.20 -0.06 -0.00 -0.04 1.64 1.33 2yvhA1 LEU 100 HG -0.90 -0.01 0.06 -0.04 1.64 0.75 2yvhA1 LEU 100 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.89 2yvhA1 LEU 100 HD23 -0.98 -0.02 -0.01 -0.04 0.89 -0.16 2yvhA1 ILE 101 H -0.05 0.62 -0.10 -0.55 8.25 8.17 2yvhA1 ILE 101 HA -0.01 0.05 0.64 -0.75 4.18 4.10 2yvhA1 ILE 101 HB -0.01 0.05 0.10 -0.04 1.89 1.99 2yvhA1 ILE 101 HG12 -0.04 -0.04 -0.00 -0.04 1.49 1.38 2yvhA1 ILE 101 HG13 -0.05 0.10 -0.06 -0.04 1.21 1.16 2yvhA1 ILE 101 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.80 2yvhA1 ILE 101 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 2yvhA1 ASP 102 H 0.05 0.51 -0.10 -0.55 8.40 8.31 2yvhA1 ASP 102 HA 0.10 -0.02 0.44 -0.75 4.63 4.40 2yvhA1 ASP 102 HB2 0.05 -0.05 0.12 -0.04 2.71 2.79 2yvhA1 ASP 102 HB3 0.11 0.14 0.17 -0.04 2.70 3.08 2yvhA1 ALA 103 H 0.18 0.43 -0.30 -0.55 8.40 8.16 2yvhA1 ALA 103 HA 0.30 -0.09 0.12 -0.75 4.34 3.91 2yvhA1 ALA 103 HB3 0.24 0.04 -0.10 -0.04 1.41 1.55 2yvhA1 PRO 104 HA 0.09 0.00 0.64 -0.51 4.44 4.66 2yvhA1 PRO 104 HB2 0.06 -0.02 -0.04 -0.04 2.28 2.24 2yvhA1 PRO 104 HB3 0.05 -0.03 0.09 -0.04 2.02 2.09 2yvhA1 PRO 104 HG2 0.07 0.10 0.02 -0.04 2.03 2.18 2yvhA1 PRO 104 HG3 0.04 -0.01 0.05 -0.04 2.03 2.08 2yvhA1 PRO 104 HD2 0.09 0.23 -0.48 -0.04 3.68 3.48 2yvhA1 PRO 104 HD3 0.05 0.11 0.01 -0.04 3.65 3.79 2yvhA1 SER 105 H 0.19 0.68 -0.12 -0.55 8.46 8.67 2yvhA1 SER 105 HA 0.10 -0.02 0.26 -0.75 4.49 4.08 2yvhA1 SER 105 HB2 0.16 -0.11 0.14 -0.04 3.95 4.10 2yvhA1 SER 105 HB3 0.17 0.06 0.17 -0.04 3.93 4.29 2yvhA1 HIS 106 H 0.14 0.37 -0.67 -0.55 8.41 7.71 2yvhA1 HIS 106 HA -0.11 0.13 0.51 -0.75 4.63 4.41 2yvhA1 HIS 106 HB2 -0.30 0.17 -0.27 -0.04 3.26 2.82 2yvhA1 HIS 106 HB3 -1.19 -0.10 -0.04 -0.04 3.20 1.83 2yvhA1 HIS 106 HD2 -0.16 0.08 0.10 -0.04 6.97 6.94 2yvhA1 HIS 106 HE1 -0.13 0.03 0.01 -0.04 7.75 7.62 2yvhA1 PRO 107 HA -0.06 0.09 0.47 -0.51 4.44 4.43 2yvhA1 PRO 107 HB2 -0.21 0.00 0.01 -0.04 2.28 2.04 2yvhA1 PRO 107 HB3 -0.11 0.05 0.08 -0.04 2.02 2.01 2yvhA1 PRO 107 HG2 -0.40 0.03 0.10 -0.04 2.03 1.71 2yvhA1 PRO 107 HG3 -0.19 0.08 0.10 -0.04 2.03 1.97 2yvhA1 PRO 107 HD2 -0.97 0.11 0.25 -0.04 3.68 3.02 2yvhA1 PRO 107 HD3 -0.25 0.24 0.13 -0.04 3.65 3.74 2yvhA1 ASP 108 H 0.13 0.11 -0.18 -0.55 8.40 7.91 2yvhA1 ASP 108 HA 0.09 0.06 0.43 -0.75 4.63 4.45 2yvhA1 ASP 108 HB2 0.21 -0.03 0.00 -0.04 2.71 2.85 2yvhA1 ASP 108 HB3 0.10 0.06 -0.07 -0.04 2.70 2.75 2yvhA1 PHE 109 H -0.10 0.34 -0.29 -0.55 8.34 7.74 2yvhA1 PHE 109 HA -0.21 0.07 0.40 -0.75 4.62 4.13 2yvhA1 PHE 109 HB2 -0.07 0.38 0.22 -0.04 3.15 3.64 2yvhA1 PHE 109 HB3 -0.78 -0.01 -0.01 -0.04 3.06 2.22 2yvhA1 PHE 109 HD2 -0.08 0.05 -0.18 -0.04 7.28 7.04 2yvhA1 PHE 109 HE2 -0.14 -0.01 -0.11 -0.04 7.38 7.08 2yvhA1 PHE 109 HZ -0.01 -0.08 -0.05 -0.04 7.32 7.15 2yvhA1 LEU 110 H 0.18 0.45 0.07 -0.55 8.37 8.53 2yvhA1 LEU 110 HA 0.26 0.04 0.38 -0.75 4.35 4.29 2yvhA1 LEU 110 HB2 0.09 0.01 0.15 -0.04 1.64 1.85 2yvhA1 LEU 110 HB3 0.12 -0.03 -0.09 -0.04 1.64 1.60 2yvhA1 LEU 110 HG 0.09 -0.03 -0.03 -0.04 1.64 1.63 2yvhA1 LEU 110 HD13 0.11 0.05 -0.25 -0.04 0.93 0.80 2yvhA1 LEU 110 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 2yvhA1 ASN 111 H 0.11 0.54 -0.30 -0.55 8.53 8.33 2yvhA1 ASN 111 HA 0.10 -0.04 0.29 -0.75 4.76 4.35 2yvhA1 ASN 111 HB2 0.05 0.06 0.10 -0.04 2.88 3.05 2yvhA1 ASN 111 HB3 0.06 0.17 0.08 -0.04 2.79 3.06 2yvhA1 ASN 111 HD21 0.03 -0.03 -0.00 -0.04 7.03 6.99 2yvhA1 ASN 111 HD22 0.04 -0.01 0.01 -0.04 7.74 7.75 2yvhA1 ALA 112 H 0.08 0.40 -0.30 -0.55 8.40 8.04 2yvhA1 ALA 112 HA -0.06 -0.01 0.49 -0.75 4.34 4.01 2yvhA1 ALA 112 HB3 -0.15 0.02 0.04 -0.04 1.41 1.28 2yvhA1 TRP 113 H 0.22 0.62 -0.40 -0.55 7.97 7.86 2yvhA1 TRP 113 HA -0.01 0.10 0.76 -0.75 4.62 4.72 2yvhA1 TRP 113 HB2 0.02 0.15 0.07 -0.04 3.23 3.43 2yvhA1 TRP 113 HB3 -0.05 -0.11 0.13 -0.04 3.23 3.16 2yvhA1 TRP 113 HD1 0.12 0.21 -0.14 -0.04 7.22 7.38 2yvhA1 TRP 113 HE1 0.90 -0.02 -0.15 -0.04 10.20 10.89 2yvhA1 TRP 113 HE3 -0.10 -0.05 0.03 -0.04 7.59 7.42 2yvhA1 TRP 113 HZ2 0.01 -0.05 -0.05 -0.04 7.44 7.31 2yvhA1 TRP 113 HZ3 0.40 0.02 -0.11 -0.04 7.13 7.40 2yvhA1 TRP 113 HH2 0.19 -0.08 -0.12 -0.04 7.19 7.13 2yvhA1 ARG 114 H 0.12 0.35 -0.20 -0.55 8.46 8.18 2yvhA1 ARG 114 HA 0.13 0.02 0.43 -0.75 4.34 4.16 2yvhA1 ARG 114 HB2 0.08 0.23 0.17 -0.04 1.90 2.34 2yvhA1 ARG 114 HB3 0.10 0.00 -0.06 -0.04 1.80 1.79 2yvhA1 ARG 114 HG2 0.16 -0.01 -0.01 -0.04 1.67 1.77 2yvhA1 ARG 114 HG3 0.09 -0.03 0.03 -0.04 1.67 1.72 2yvhA1 ARG 114 HD2 0.08 -0.03 -0.03 -0.04 3.22 3.21 2yvhA1 ARG 114 HD3 0.24 0.06 -0.03 -0.04 3.22 3.45 2yvhA1 THR 115 H 0.05 0.15 -0.14 -0.55 8.28 7.79 2yvhA1 THR 115 HA 0.07 0.07 0.29 -0.75 4.39 4.06 2yvhA1 THR 115 HB 0.04 0.01 0.07 -0.04 4.32 4.40 2yvhA1 THR 115 HG23 0.15 0.01 -0.12 -0.04 1.22 1.22 2yvhA1 VAL 116 H 0.04 0.09 -0.19 -0.55 8.24 7.63 2yvhA1 VAL 116 HA 0.20 0.02 0.33 -0.75 4.13 3.93 2yvhA1 VAL 116 HB -0.11 0.03 0.09 -0.04 2.12 2.09 2yvhA1 VAL 116 HG13 -1.11 -0.01 -0.12 -0.04 0.97 -0.31 2yvhA1 VAL 116 HG23 -0.25 -0.00 0.02 -0.04 0.95 0.68 2yvhA1 ASN 117 H -0.02 0.73 -0.04 -0.55 8.53 8.66 2yvhA1 ASN 117 HA -0.19 -0.06 0.20 -0.75 4.76 3.96 2yvhA1 ASN 117 HB2 -0.13 0.34 0.07 -0.04 2.88 3.11 2yvhA1 ASN 117 HB3 -0.62 -0.09 -0.07 -0.04 2.79 1.98 2yvhA1 ASN 117 HD21 -0.14 -0.02 -0.01 -0.04 7.03 6.82 2yvhA1 ASN 117 HD22 -0.07 -0.03 -0.04 -0.04 7.74 7.55 2yvhA1 HIS 118 H -0.07 0.61 -0.25 -0.55 8.41 8.15 2yvhA1 HIS 118 HA 0.03 0.12 0.46 -0.75 4.63 4.48 2yvhA1 HIS 118 HB2 0.01 -0.04 0.06 -0.04 3.26 3.24 2yvhA1 HIS 118 HB3 0.02 -0.06 0.10 -0.04 3.20 3.22 2yvhA1 HIS 118 HD2 0.04 0.03 0.01 -0.04 6.97 7.00 2yvhA1 HIS 118 HE1 0.03 -0.04 -0.07 -0.04 7.75 7.63 2yvhA1 GLN 119 H 0.03 0.18 0.04 -0.55 8.47 8.17 2yvhA1 GLN 119 HA -0.15 -0.08 0.36 -0.75 4.36 3.74 2yvhA1 GLN 119 HB2 -0.07 -0.04 0.42 -0.04 2.15 2.42 2yvhA1 GLN 119 HB3 -0.02 0.54 -0.17 -0.04 2.02 2.33 2yvhA1 GLN 119 HG2 -0.50 0.01 -0.18 -0.04 2.40 1.70 2yvhA1 GLN 119 HG3 -0.48 -0.07 0.10 -0.04 2.39 1.91 2yvhA1 GLN 119 HE21 0.01 -0.11 0.01 -0.04 6.97 6.84 2yvhA1 GLN 119 HE22 0.01 0.22 0.07 -0.04 7.69 7.95 2yvhA1 TRP 120 H 0.10 0.18 0.12 -0.55 7.97 7.82 2yvhA1 TRP 120 HA -0.02 0.15 0.88 -0.75 4.62 4.89 2yvhA1 TRP 120 HB2 -0.15 0.15 0.17 -0.04 3.23 3.35 2yvhA1 TRP 120 HB3 -0.09 -0.03 -0.04 -0.04 3.23 3.03 2yvhA1 TRP 120 HD1 -0.10 0.02 -0.26 -0.04 7.22 6.83 2yvhA1 TRP 120 HE1 -0.03 -0.08 -0.09 -0.04 10.20 9.96 2yvhA1 TRP 120 HE3 0.00 -0.05 0.09 -0.04 7.59 7.59 2yvhA1 TRP 120 HZ2 0.01 -0.08 0.06 -0.04 7.44 7.39 2yvhA1 TRP 120 HZ3 0.02 -0.14 0.09 -0.04 7.13 7.06 2yvhA1 TRP 120 HH2 0.02 -0.11 0.10 -0.04 7.19 7.15 2yvhA1 ILE 121 H 0.13 0.33 0.14 -0.55 8.25 8.30 2yvhA1 ILE 121 HA 0.08 0.06 0.54 -0.75 4.18 4.10 2yvhA1 ILE 121 HB 0.03 0.13 0.09 -0.04 1.89 2.09 2yvhA1 ILE 121 HG12 -0.07 0.08 0.04 -0.04 1.49 1.50 2yvhA1 ILE 121 HG13 -0.11 -0.00 0.01 -0.04 1.21 1.07 2yvhA1 ILE 121 HG23 0.05 0.04 -0.02 -0.04 0.93 0.97 2yvhA1 ILE 121 HD13 -0.07 -0.02 -0.03 -0.04 0.88 0.73 2yvhA1 PRO 122 HA 0.09 -0.00 0.39 -0.51 4.44 4.41 2yvhA1 PRO 122 HB2 0.19 0.08 -0.02 -0.04 2.28 2.49 2yvhA1 PRO 122 HB3 0.09 -0.01 0.09 -0.04 2.02 2.15 2yvhA1 PRO 122 HG2 0.03 0.02 0.00 -0.04 2.03 2.04 2yvhA1 PRO 122 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 2yvhA1 PRO 122 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 2yvhA1 PRO 122 HD3 0.08 0.18 0.21 -0.04 3.65 4.07 2yvhA1 ASP 123 H 0.09 0.03 0.14 -0.55 8.40 8.12 2yvhA1 ASP 123 HA 0.10 0.14 0.51 -0.75 4.63 4.63 2yvhA1 ASP 123 HB2 0.02 -0.19 0.13 -0.04 2.71 2.63 2yvhA1 ASP 123 HB3 0.04 0.08 0.12 -0.04 2.70 2.90 2yvhA1 THR 124 H 0.01 0.14 0.16 -0.55 8.28 8.03 2yvhA1 THR 124 HA -0.51 0.26 0.81 -0.75 4.39 4.21 2yvhA1 THR 124 HB -0.35 0.00 0.13 -0.04 4.32 4.06 2yvhA1 THR 124 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22 2yvhA1 ASP 125 H -0.03 -0.02 -0.19 -0.55 8.40 7.61 2yvhA1 ASP 125 HA -0.04 0.02 0.32 -0.75 4.63 4.17 2yvhA1 ASP 125 HB2 -0.01 0.04 -0.04 -0.04 2.71 2.66 2yvhA1 ASP 125 HB3 -0.02 -0.02 0.05 -0.04 2.70 2.67 2yvhA1 ASP 126 H -0.03 0.10 0.16 -0.55 8.40 8.08 2yvhA1 ASP 126 HA -0.02 -0.05 0.38 -0.75 4.63 4.19 2yvhA1 ASP 126 HB2 -0.00 0.14 -0.14 -0.04 2.71 2.67 2yvhA1 ASP 126 HB3 -0.00 -0.03 0.13 -0.04 2.70 2.76 2yvhA1 LEU 127 H -0.04 -0.02 0.04 -0.55 8.37 7.81 2yvhA1 LEU 127 HA -0.02 0.16 0.72 -0.75 4.35 4.45 2yvhA1 LEU 127 HB2 -0.11 0.25 -0.51 -0.04 1.64 1.23 2yvhA1 LEU 127 HB3 -0.11 -0.00 -0.09 -0.04 1.64 1.40 2yvhA1 LEU 127 HG -0.05 -0.07 -0.09 -0.04 1.64 1.39 2yvhA1 LEU 127 HD13 -0.28 0.01 -0.08 -0.04 0.93 0.55 2yvhA1 LEU 127 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.68 2yvhA1 GLU 128 H -0.02 -0.06 0.09 -0.55 8.60 8.06 2yvhA1 GLU 128 HA -0.01 0.19 0.67 -0.75 4.29 4.39 2yvhA1 GLU 128 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 2yvhA1 GLU 128 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 2yvhA1 GLU 128 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 2yvhA1 GLU 128 HG3 -0.00 0.02 -0.05 -0.04 2.34 2.27 2yvhA1 ASN 129 H -0.00 -0.02 -0.24 -0.55 8.53 7.72 2yvhA1 ASN 129 HA 0.01 0.32 0.81 -0.75 4.76 5.15 2yvhA1 ASN 129 HB2 0.00 -0.02 -0.03 -0.04 2.88 2.79 2yvhA1 ASN 129 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 2yvhA1 ASN 129 HD21 0.00 0.01 -0.09 -0.04 7.03 6.91 2yvhA1 ASN 129 HD22 0.00 0.02 -0.04 -0.04 7.74 7.69 2yvhA1 ASP 130 H 0.01 0.14 -0.14 -0.55 8.40 7.87 2yvhA1 ASP 130 HA 0.03 0.13 0.86 -0.75 4.63 4.90 2yvhA1 ASP 130 HB2 0.03 0.03 0.04 -0.04 2.71 2.77 2yvhA1 ASP 130 HB3 0.03 0.23 0.25 -0.04 2.70 3.17 2yvhA1 ALA 131 H 0.04 0.25 0.15 -0.55 8.40 8.29 2yvhA1 ALA 131 HA 0.03 0.13 0.41 -0.75 4.34 4.16 2yvhA1 ALA 131 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 2yvhA1 HIS 132 H 0.14 0.11 0.01 -0.55 8.41 8.13 2yvhA1 HIS 132 HA 0.02 0.10 0.49 -0.75 4.63 4.49 2yvhA1 HIS 132 HB2 0.02 0.02 0.13 -0.04 3.26 3.39 2yvhA1 HIS 132 HB3 0.02 -0.05 0.08 -0.04 3.20 3.20 2yvhA1 HIS 132 HD2 0.02 0.02 0.06 -0.04 6.97 7.02 2yvhA1 HIS 132 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.70 2yvhA1 LYS 133 H 0.10 0.03 -0.42 -0.55 8.42 7.58 2yvhA1 LYS 133 HA 0.01 0.04 0.28 -0.75 4.32 3.90 2yvhA1 LYS 133 HB2 0.08 -0.13 0.13 -0.04 1.87 1.91 2yvhA1 LYS 133 HB3 0.03 0.11 0.07 -0.04 1.79 1.96 2yvhA1 LYS 133 HG2 0.03 0.19 -0.03 -0.04 1.46 1.61 2yvhA1 LYS 133 HG3 0.07 -0.03 0.08 -0.04 1.46 1.54 2yvhA1 LYS 133 HD2 0.07 -0.01 0.01 -0.04 1.69 1.72 2yvhA1 LYS 133 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.69 2yvhA1 LYS 133 HE2 0.21 0.02 -0.04 -0.04 2.99 3.14 2yvhA1 LYS 133 HE3 0.32 -0.12 -0.09 -0.04 2.99 3.07 2yvhA1 ARG 134 H 0.03 0.44 -0.07 -0.55 8.46 8.30 2yvhA1 ARG 134 HA 0.06 0.05 0.69 -0.75 4.34 4.39 2yvhA1 ARG 134 HB2 0.02 0.06 0.17 -0.04 1.90 2.12 2yvhA1 ARG 134 HB3 0.03 -0.05 0.03 -0.04 1.80 1.77 2yvhA1 ARG 134 HG2 0.01 -0.01 0.05 -0.04 1.67 1.69 2yvhA1 ARG 134 HG3 0.01 0.07 -0.02 -0.04 1.67 1.69 2yvhA1 ARG 134 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 2yvhA1 ARG 134 HD3 0.01 0.13 0.00 -0.04 3.22 3.31 2yvhA1 ALA 135 H -0.01 0.61 0.08 -0.55 8.40 8.53 2yvhA1 ALA 135 HA 0.00 0.02 0.66 -0.75 4.34 4.27 2yvhA1 ALA 135 HB3 -0.04 0.03 0.14 -0.04 1.41 1.49 2yvhA1 VAL 136 H -0.10 0.44 -0.13 -0.55 8.24 7.90 2yvhA1 VAL 136 HA -0.04 0.17 0.94 -0.75 4.13 4.44 2yvhA1 VAL 136 HB -0.05 -0.02 0.11 -0.04 2.12 2.13 2yvhA1 VAL 136 HG13 -0.29 0.02 0.04 -0.04 0.97 0.69 2yvhA1 VAL 136 HG23 0.06 0.01 -0.08 -0.04 0.95 0.90 2yvhA1 TYR 137 H 0.14 0.38 -0.09 -0.55 8.29 8.17 2yvhA1 TYR 137 HA 0.01 0.08 0.45 -0.75 4.56 4.35 2yvhA1 TYR 137 HB2 0.00 0.20 0.19 -0.04 3.06 3.42 2yvhA1 TYR 137 HB3 0.01 -0.01 0.07 -0.04 2.98 3.01 2yvhA1 TYR 137 HD2 0.02 0.01 -0.07 -0.04 7.15 7.06 2yvhA1 TYR 137 HE2 0.03 0.09 -0.19 -0.04 6.85 6.74 2yvhA1 LEU 138 H 0.07 0.57 -0.17 -0.55 8.37 8.29 2yvhA1 LEU 138 HA 0.04 -0.01 0.47 -0.75 4.35 4.09 2yvhA1 LEU 138 HB2 0.04 0.16 0.19 -0.04 1.64 1.99 2yvhA1 LEU 138 HB3 0.01 0.12 0.19 -0.04 1.64 1.92 2yvhA1 LEU 138 HG 0.02 -0.03 0.02 -0.04 1.64 1.61 2yvhA1 LEU 138 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2yvhA1 LEU 138 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 2yvhA1 VAL 139 H -0.01 0.44 -0.18 -0.55 8.24 7.94 2yvhA1 VAL 139 HA -0.01 -0.03 0.40 -0.75 4.13 3.74 2yvhA1 VAL 139 HB -0.02 0.20 0.13 -0.04 2.12 2.39 2yvhA1 VAL 139 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 2yvhA1 VAL 139 HG23 -0.01 0.04 0.01 -0.04 0.95 0.96 2yvhA1 GLN 140 H -0.13 0.25 -0.61 -0.55 8.47 7.44 2yvhA1 GLN 140 HA -0.09 0.02 0.29 -0.75 4.36 3.83 2yvhA1 GLN 140 HB2 -0.26 0.01 0.10 -0.04 2.15 1.95 2yvhA1 GLN 140 HB3 -0.70 0.15 0.19 -0.04 2.02 1.61 2yvhA1 GLN 140 HG2 -0.52 0.03 -0.02 -0.04 2.40 1.84 2yvhA1 GLN 140 HG3 -0.32 -0.04 -0.22 -0.04 2.39 1.77 2yvhA1 GLN 140 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2yvhA1 GLN 140 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.59 2yvhA1 LEU 141 H -0.13 0.52 -0.11 -0.55 8.37 8.11 2yvhA1 LEU 141 HA -0.06 0.03 0.41 -0.75 4.35 3.98 2yvhA1 LEU 141 HB2 -0.00 0.12 0.21 -0.04 1.64 1.92 2yvhA1 LEU 141 HB3 0.01 -0.07 0.06 -0.04 1.64 1.59 2yvhA1 LEU 141 HG -0.07 0.27 0.06 -0.04 1.64 1.85 2yvhA1 LEU 141 HD13 0.10 -0.03 -0.02 -0.04 0.93 0.94 2yvhA1 LEU 141 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.89 2yvhA1 ALA 142 H -0.02 0.51 -0.14 -0.55 8.40 8.20 2yvhA1 ALA 142 HA 0.01 0.01 0.34 -0.75 4.34 3.94 2yvhA1 ALA 142 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 2yvhA1 ALA 143 H -0.01 0.58 -0.00 -0.55 8.40 8.43 2yvhA1 ALA 143 HA 0.02 0.04 0.49 -0.75 4.34 4.13 2yvhA1 ALA 143 HB3 0.01 0.04 0.11 -0.04 1.41 1.54 2yvhA1 ASP 144 H 0.03 0.54 -0.36 -0.55 8.40 8.05 2yvhA1 ASP 144 HA 0.22 -0.01 0.31 -0.75 4.63 4.40 2yvhA1 ASP 144 HB2 0.03 0.14 0.19 -0.04 2.71 3.03 2yvhA1 ASP 144 HB3 0.08 -0.09 -0.03 -0.04 2.70 2.62 2yvhA1 GLY 145 H 0.03 0.40 -0.29 -0.55 8.43 8.03 2yvhA1 GLY 145 HA2 -0.01 -0.03 0.42 -0.51 4.01 3.88 2yvhA1 GLY 145 HA3 0.02 0.01 0.33 -0.51 4.01 3.86 2yvhA1 LEU 146 H 0.04 0.55 -0.13 -0.55 8.37 8.29 2yvhA1 LEU 146 HA -0.01 -0.05 0.40 -0.75 4.35 3.94 2yvhA1 LEU 146 HB2 0.01 0.05 0.16 -0.04 1.64 1.82 2yvhA1 LEU 146 HB3 0.02 0.10 -0.01 -0.04 1.64 1.72 2yvhA1 LEU 146 HG -0.05 -0.08 0.04 -0.04 1.64 1.51 2yvhA1 LEU 146 HD13 -0.03 0.05 0.10 -0.04 0.93 1.01 2yvhA1 LEU 146 HD23 -0.09 -0.01 0.10 -0.04 0.89 0.84 2yvhA1 PHE 147 H 0.18 0.53 -0.11 -0.55 8.34 8.39 2yvhA1 PHE 147 HA -0.04 0.20 0.50 -0.75 4.62 4.53 2yvhA1 PHE 147 HB2 -0.05 0.04 0.03 -0.04 3.15 3.13 2yvhA1 PHE 147 HB3 -0.01 0.03 0.13 -0.04 3.06 3.17 2yvhA1 PHE 147 HD2 -0.01 0.10 -0.00 -0.04 7.28 7.32 2yvhA1 PHE 147 HE2 -0.05 0.01 -0.17 -0.04 7.38 7.13 2yvhA1 PHE 147 HZ -0.09 -0.12 -0.29 -0.04 7.32 6.78 2yvhA1 VAL 148 H -0.08 0.49 -0.23 -0.55 8.24 7.88 2yvhA1 VAL 148 HA -0.38 0.12 0.54 -0.75 4.13 3.66 2yvhA1 VAL 148 HB -0.20 -0.11 0.07 -0.04 2.12 1.83 2yvhA1 VAL 148 HG13 -0.38 0.02 -0.02 -0.04 0.97 0.55 2yvhA1 VAL 148 HG23 -0.14 0.03 -0.05 -0.04 0.95 0.76 2yvhA1 HIS 149 H -0.07 0.36 -0.38 -0.55 8.41 7.78 2yvhA1 HIS 149 HA -0.41 -0.03 0.29 -0.75 4.63 3.72 2yvhA1 HIS 149 HB2 -0.16 0.14 0.19 -0.04 3.26 3.39 2yvhA1 HIS 149 HB3 -0.18 0.09 0.19 -0.04 3.20 3.25 2yvhA1 HIS 149 HD2 -0.06 0.00 -0.01 -0.04 6.97 6.85 2yvhA1 HIS 149 HE1 -0.01 0.20 -0.03 -0.04 7.75 7.86 2yvhA1 ASP 150 H -0.33 0.26 -0.05 -0.55 8.40 7.74 2yvhA1 ASP 150 HA -0.19 0.12 0.32 -0.75 4.63 4.14 2yvhA1 ASP 150 HB2 -0.94 0.06 0.07 -0.04 2.71 1.87 2yvhA1 ASP 150 HB3 -0.32 -0.05 0.14 -0.04 2.70 2.43 2yvhA1 TYR 151 H -0.49 0.44 -0.42 -0.55 8.29 7.27 2yvhA1 TYR 151 HA -0.10 0.16 0.77 -0.75 4.56 4.63 2yvhA1 TYR 151 HB2 -0.19 0.06 0.04 -0.04 3.06 2.94 2yvhA1 TYR 151 HB3 -0.12 -0.04 0.10 -0.04 2.98 2.88 2yvhA1 TYR 151 HD2 -0.19 0.08 -0.05 -0.04 7.15 6.94 2yvhA1 TYR 151 HE2 -0.10 0.13 -0.03 -0.04 6.85 6.81 2yvhA1 ILE 152 H -0.24 0.31 0.04 -0.55 8.25 7.82 2yvhA1 ILE 152 HA -0.03 0.22 1.03 -0.75 4.18 4.65 2yvhA1 ILE 152 HB -0.02 -0.07 0.13 -0.04 1.89 1.89 2yvhA1 ILE 152 HG12 -0.33 0.11 -0.07 -0.04 1.49 1.15 2yvhA1 ILE 152 HG13 -0.19 -0.03 -0.21 -0.04 1.21 0.74 2yvhA1 ILE 152 HG23 -0.07 0.02 -0.13 -0.04 0.93 0.71 2yvhA1 ILE 152 HD13 -0.09 -0.02 -0.05 -0.04 0.88 0.67 2yvhA1 HIS 153 H -0.24 0.44 0.07 -0.55 8.41 8.13 2yvhA1 HIS 153 HA -0.14 0.11 0.89 -0.75 4.63 4.74 2yvhA1 HIS 153 HB2 -0.62 0.16 0.10 -0.04 3.26 2.86 2yvhA1 HIS 153 HB3 -0.23 -0.06 -0.02 -0.04 3.20 2.85 2yvhA1 HIS 153 HD2 -0.25 -0.01 -0.03 -0.04 6.97 6.65 2yvhA1 HIS 153 HE1 -0.06 -0.02 -0.07 -0.04 7.75 7.56 2yvhA1 ASP 154 H -0.02 0.13 0.02 -0.55 8.40 7.98 2yvhA1 ASP 154 HA -0.03 0.14 0.28 -0.75 4.63 4.27 2yvhA1 ASP 154 HB2 -0.02 0.02 0.08 -0.04 2.71 2.75 2yvhA1 ASP 154 HB3 -0.03 -0.03 0.16 -0.04 2.70 2.76 2yvhA1 ASP 155 H -0.04 0.87 -0.12 -0.55 8.40 8.56 2yvhA1 ASP 155 HA 0.00 0.03 0.67 -0.75 4.63 4.58 2yvhA1 ASP 155 HB2 0.01 0.07 -0.30 -0.04 2.71 2.45 2yvhA1 ASP 155 HB3 0.05 -0.05 -0.21 -0.04 2.70 2.45 2yvhA1 VAL 156 H -0.01 0.09 0.11 -0.55 8.24 7.88 2yvhA1 VAL 156 HA -0.00 0.05 0.69 -0.75 4.13 4.12 2yvhA1 VAL 156 HB -0.02 -0.07 0.15 -0.04 2.12 2.14 2yvhA1 VAL 156 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.86 2yvhA1 VAL 156 HG23 -0.06 0.01 0.10 -0.04 0.95 0.96 2yvhA1 LEU 157 H -0.02 0.14 0.20 -0.55 8.37 8.15 2yvhA1 LEU 157 HA -0.04 0.07 0.70 -0.75 4.35 4.32 2yvhA1 LEU 157 HB2 -0.13 0.03 0.06 -0.04 1.64 1.56 2yvhA1 LEU 157 HB3 -0.12 -0.02 0.02 -0.04 1.64 1.49 2yvhA1 LEU 157 HG -0.59 0.04 0.04 -0.04 1.64 1.09 2yvhA1 LEU 157 HD13 -0.29 0.01 -0.10 -0.04 0.93 0.50 2yvhA1 LEU 157 HD23 -0.21 -0.00 -0.05 -0.04 0.89 0.58 2yvhA1 SER 158 H -0.04 0.07 0.17 -0.55 8.46 8.11 2yvhA1 SER 158 HA -0.03 0.22 0.77 -0.75 4.49 4.69 2yvhA1 SER 158 HB2 -0.03 -0.07 0.15 -0.04 3.95 3.97 2yvhA1 SER 158 HB3 -0.02 0.12 0.13 -0.04 3.93 4.12 2yvhA1 LYS 159 H -0.03 0.19 0.16 -0.55 8.42 8.19 2yvhA1 LYS 159 HA -0.04 0.19 0.44 -0.75 4.32 4.16 2yvhA1 LYS 159 HB2 -0.02 0.06 0.01 -0.04 1.87 1.87 2yvhA1 LYS 159 HB3 -0.03 0.10 0.14 -0.04 1.79 1.97 2yvhA1 LYS 159 HG2 -0.02 -0.28 0.13 -0.04 1.46 1.25 2yvhA1 LYS 159 HG3 -0.02 0.06 0.03 -0.04 1.46 1.49 2yvhA1 LYS 159 HD2 -0.02 0.07 0.07 -0.04 1.69 1.77 2yvhA1 LYS 159 HD3 -0.02 0.02 0.15 -0.04 1.68 1.79 2yvhA1 LYS 159 HE2 -0.02 0.06 0.06 -0.04 2.99 3.05 2yvhA1 LYS 159 HE3 -0.02 -0.10 0.10 -0.04 2.99 2.93 2yvhA1 SER 160 H -0.03 0.05 -0.17 -0.55 8.46 7.76 2yvhA1 SER 160 HA -0.03 0.15 0.54 -0.75 4.49 4.40 2yvhA1 SER 160 HB2 -0.02 0.06 -0.05 -0.04 3.95 3.89 2yvhA1 SER 160 HB3 -0.02 0.06 0.07 -0.04 3.93 3.99 2yvhA1 LYS 161 H -0.04 0.02 -0.11 -0.55 8.42 7.74 2yvhA1 LYS 161 HA -0.04 0.03 0.44 -0.75 4.32 4.00 2yvhA1 LYS 161 HB2 -0.07 0.14 0.14 -0.04 1.87 2.03 2yvhA1 LYS 161 HB3 -0.07 0.06 0.07 -0.04 1.79 1.81 2yvhA1 LYS 161 HG2 -0.03 -0.08 0.09 -0.04 1.46 1.40 2yvhA1 LYS 161 HG3 -0.04 -0.19 0.16 -0.04 1.46 1.35 2yvhA1 LYS 161 HD2 -0.03 0.04 0.05 -0.04 1.69 1.71 2yvhA1 LYS 161 HD3 -0.04 0.06 0.06 -0.04 1.68 1.71 2yvhA1 LYS 161 HE2 -0.02 0.03 0.02 -0.04 2.99 2.97 2yvhA1 LYS 161 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.90 2yvhA1 ARG 162 H -0.06 0.30 -0.42 -0.55 8.46 7.73 2yvhA1 ARG 162 HA -0.09 0.07 0.36 -0.75 4.34 3.93 2yvhA1 ARG 162 HB2 -0.08 -0.03 -0.03 -0.04 1.90 1.72 2yvhA1 ARG 162 HB3 -0.05 0.03 0.11 -0.04 1.80 1.85 2yvhA1 ARG 162 HG2 -0.05 0.02 -0.10 -0.04 1.67 1.51 2yvhA1 ARG 162 HG3 -0.07 0.01 0.08 -0.04 1.67 1.65 2yvhA1 ARG 162 HD2 -0.06 -0.11 -0.03 -0.04 3.22 2.98 2yvhA1 ARG 162 HD3 -0.04 -0.08 0.02 -0.04 3.22 3.08 2yvhA1 GLN 163 H -0.04 0.36 -0.05 -0.55 8.47 8.19 2yvhA1 GLN 163 HA -0.03 0.08 0.53 -0.75 4.36 4.18 2yvhA1 GLN 163 HB2 -0.03 0.12 0.22 -0.04 2.15 2.43 2yvhA1 GLN 163 HB3 -0.02 -0.06 0.00 -0.04 2.02 1.90 2yvhA1 GLN 163 HG2 -0.02 0.04 0.03 -0.04 2.40 2.40 2yvhA1 GLN 163 HG3 -0.02 -0.07 0.01 -0.04 2.39 2.27 2yvhA1 GLN 163 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 2yvhA1 GLN 163 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 2yvhA1 ALA 164 H -0.03 0.49 -0.21 -0.55 8.40 8.10 2yvhA1 ALA 164 HA -0.02 -0.01 0.25 -0.75 4.34 3.80 2yvhA1 ALA 164 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2yvhA1 LEU 166 HA -0.02 -0.07 0.33 -0.75 4.35 3.84 2yvhA1 LEU 166 HB2 -0.03 0.19 0.17 -0.04 1.64 1.93 2yvhA1 LEU 166 HB3 -0.02 0.04 0.12 -0.04 1.64 1.74 2yvhA1 LEU 166 HG -0.02 0.05 0.02 -0.04 1.64 1.64 2yvhA1 LEU 166 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.82 2yvhA1 LEU 166 HD23 -0.01 -0.04 -0.15 -0.04 0.89 0.65 2yvhA1 GLU 167 H -0.02 0.72 -1.19 -0.55 8.60 7.57 2yvhA1 GLU 167 HA -0.01 -0.04 0.36 -0.75 4.29 3.85 2yvhA1 GLU 167 HB2 -0.01 0.19 0.19 -0.04 2.09 2.42 2yvhA1 GLU 167 HB3 -0.01 -0.13 0.06 -0.04 1.99 1.88 2yvhA1 GLU 167 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.23 2yvhA1 GLU 167 HG3 -0.01 0.14 0.02 -0.04 2.34 2.45 2yvhA1 THR 168 H -0.01 0.50 0.24 -0.55 8.28 8.46 2yvhA1 THR 168 HA -0.00 0.01 0.45 -0.75 4.39 4.09 2yvhA1 THR 168 HB -0.01 0.01 -0.05 -0.04 4.32 4.23 2yvhA1 THR 168 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.07 2yvhA1 ILE 169 H -0.01 0.22 -0.19 -0.55 8.25 7.72 2yvhA1 ILE 169 HA -0.00 0.01 0.49 -0.75 4.18 3.92 2yvhA1 ILE 169 HB -0.00 0.21 0.09 -0.04 1.89 2.15 2yvhA1 ILE 169 HG12 -0.00 -0.08 -0.04 -0.04 1.49 1.32 2yvhA1 ILE 169 HG13 -0.01 -0.08 -0.04 -0.04 1.21 1.04 2yvhA1 ILE 169 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2yvhA1 ILE 169 HD13 -0.01 0.03 -0.10 -0.04 0.88 0.76 2yvhA1 LEU 170 H -0.00 0.55 -0.13 -0.55 8.37 8.25 2yvhA1 LEU 170 HA 0.01 0.01 0.40 -0.75 4.35 4.02 2yvhA1 LEU 170 HB2 -0.00 0.08 0.15 -0.04 1.64 1.83 2yvhA1 LEU 170 HB3 0.01 -0.07 0.00 -0.04 1.64 1.54 2yvhA1 LEU 170 HG -0.00 0.15 0.01 -0.04 1.64 1.76 2yvhA1 LEU 170 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2yvhA1 LEU 170 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 2yvhA1 GLU 171 H 0.00 0.56 -0.04 -0.55 8.60 8.57 2yvhA1 GLU 171 HA 0.01 -0.02 0.48 -0.75 4.29 4.00 2yvhA1 GLU 171 HB2 0.00 0.11 0.09 -0.04 2.09 2.24 2yvhA1 GLU 171 HB3 0.00 -0.09 0.04 -0.04 1.99 1.90 2yvhA1 GLU 171 HG2 0.00 -0.09 0.05 -0.04 2.34 2.26 2yvhA1 GLU 171 HG3 -0.00 0.38 0.16 -0.04 2.34 2.84 2yvhA1 LEU 172 H 0.00 0.36 -0.31 -0.55 8.37 7.87 2yvhA1 LEU 172 HA 0.01 -0.06 0.17 -0.75 4.35 3.71 2yvhA1 LEU 172 HB2 0.00 0.17 0.22 -0.04 1.64 1.99 2yvhA1 LEU 172 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 2yvhA1 LEU 172 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 2yvhA1 LEU 172 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2yvhA1 LEU 172 HD23 0.01 -0.03 0.05 -0.04 0.89 0.88 2yvhA1 ILE 173 H 0.01 0.35 -0.95 -0.55 8.25 7.11 2yvhA1 ILE 173 HA 0.00 0.04 0.42 -0.75 4.18 3.89 2yvhA1 ILE 173 HB 0.01 0.19 0.10 -0.04 1.89 2.15 2yvhA1 ILE 173 HG12 0.01 -0.01 0.03 -0.04 1.49 1.49 2yvhA1 ILE 173 HG13 0.02 -0.03 0.00 -0.04 1.21 1.17 2yvhA1 ILE 173 HG23 0.02 -0.02 0.08 -0.04 0.93 0.97 2yvhA1 ILE 173 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 2yvhA1 PRO 174 HA 0.03 0.15 0.04 -0.51 4.44 4.16 2yvhA1 PRO 174 HB2 0.09 -0.06 0.09 -0.04 2.28 2.36 2yvhA1 PRO 174 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 2yvhA1 PRO 174 HG2 -0.26 -0.04 0.02 -0.04 2.03 1.71 2yvhA1 PRO 174 HG3 -0.10 0.04 -0.05 -0.04 2.03 1.88 2yvhA1 PRO 174 HD2 -0.02 0.01 0.09 -0.04 3.68 3.72 2yvhA1 PRO 174 HD3 -0.03 0.25 0.18 -0.04 3.65 4.01