============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 55 0.840 8.377 35.202 78.087 -99.200 -91.000 TYR 64 0.840 15.053 42.141 69.570 -99.200 -91.000 HIS 66 0.900 13.884 47.201 66.304 -99.200 -91.000 PHE 68 1.000 12.297 39.439 63.639 -99.200 -91.000 PHE 72 1.000 9.010 37.618 60.229 -99.200 -91.000 HIS 84 0.900 -0.342 23.232 60.011 -99.200 -91.000 TYR 95 0.840 6.216 39.884 52.210 -99.200 -91.000 TYR 114 0.840 19.209 61.860 40.917 -99.200 -91.000 PHE 115 1.000 23.553 59.192 41.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vmbB1 GLY 62 HA2 0.03 0.00 0.11 -0.51 4.01 3.64 2vmbB1 GLY 62 HA3 0.20 -0.07 0.14 -0.51 4.01 3.78 2vmbB1 ILE 63 H -0.12 0.33 0.14 -0.55 8.25 8.04 2vmbB1 ILE 63 HA -0.05 0.12 0.56 -0.75 4.18 4.05 2vmbB1 ILE 63 HB -0.08 -0.15 0.13 -0.04 1.89 1.75 2vmbB1 ILE 63 HG12 -0.24 0.07 -0.00 -0.04 1.49 1.27 2vmbB1 ILE 63 HG13 -0.13 0.11 -0.25 -0.04 1.21 0.90 2vmbB1 ILE 63 HG23 -0.12 0.02 -0.20 -0.04 0.93 0.59 2vmbB1 ILE 63 HD13 -0.19 -0.02 -0.16 -0.04 0.88 0.47 2vmbB1 SER 64 H -0.04 0.07 0.13 -0.55 8.46 8.08 2vmbB1 SER 64 HA -0.03 0.16 0.38 -0.75 4.49 4.25 2vmbB1 SER 64 HB2 -0.02 0.04 0.17 -0.04 3.95 4.11 2vmbB1 SER 64 HB3 -0.02 0.08 0.15 -0.04 3.93 4.10 2vmbB1 THR 65 H -0.02 0.17 0.21 -0.55 8.28 8.09 2vmbB1 THR 65 HA -0.02 0.13 0.51 -0.75 4.39 4.25 2vmbB1 THR 65 HB -0.01 0.02 0.10 -0.04 4.32 4.39 2vmbB1 THR 65 HG23 -0.01 0.02 0.09 -0.04 1.22 1.27 2vmbB1 PRO 66 HA -0.00 0.12 0.54 -0.51 4.44 4.59 2vmbB1 PRO 66 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 2vmbB1 PRO 66 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 2vmbB1 PRO 66 HG2 -0.01 0.08 0.07 -0.04 2.03 2.13 2vmbB1 PRO 66 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 2vmbB1 PRO 66 HD2 -0.02 -0.02 0.05 -0.04 3.68 3.65 2vmbB1 PRO 66 HD3 -0.01 0.10 0.20 -0.04 3.65 3.90 2vmbB1 ASP 67 H -0.02 0.10 -0.34 -0.55 8.40 7.58 2vmbB1 ASP 67 HA -0.02 0.08 0.53 -0.75 4.63 4.46 2vmbB1 ASP 67 HB2 -0.05 0.04 0.08 -0.04 2.71 2.74 2vmbB1 ASP 67 HB3 -0.05 0.02 -0.02 -0.04 2.70 2.61 2vmbB1 LEU 68 H -0.05 0.52 -0.11 -0.55 8.37 8.18 2vmbB1 LEU 68 HA -0.06 0.03 0.53 -0.75 4.35 4.10 2vmbB1 LEU 68 HB2 -0.11 0.09 0.10 -0.04 1.64 1.68 2vmbB1 LEU 68 HB3 -0.01 0.07 0.14 -0.04 1.64 1.81 2vmbB1 LEU 68 HG 0.11 -0.05 -0.20 -0.04 1.64 1.46 2vmbB1 LEU 68 HD13 -0.21 -0.00 0.02 -0.04 0.93 0.70 2vmbB1 LEU 68 HD23 0.06 0.01 0.03 -0.04 0.89 0.95 2vmbB1 ALA 69 H 0.01 0.55 -0.16 -0.55 8.40 8.25 2vmbB1 ALA 69 HA 0.07 -0.02 0.33 -0.75 4.34 3.97 2vmbB1 ALA 69 HB3 0.02 0.05 0.01 -0.04 1.41 1.45 2vmbB1 LEU 70 H 0.01 0.41 -0.26 -0.55 8.37 7.99 2vmbB1 LEU 70 HA 0.02 0.04 0.38 -0.75 4.35 4.05 2vmbB1 LEU 70 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 2vmbB1 LEU 70 HB3 0.01 0.04 0.18 -0.04 1.64 1.83 2vmbB1 LEU 70 HG 0.01 -0.00 -0.25 -0.04 1.64 1.36 2vmbB1 LEU 70 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 2vmbB1 LEU 70 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2vmbB1 ILE 71 H 0.02 0.51 -0.01 -0.55 8.25 8.23 2vmbB1 ILE 71 HA 0.03 0.05 0.42 -0.75 4.18 3.93 2vmbB1 ILE 71 HB 0.05 -0.04 0.04 -0.04 1.89 1.91 2vmbB1 ILE 71 HG12 0.02 0.22 0.18 -0.04 1.49 1.86 2vmbB1 ILE 71 HG13 0.11 0.02 -0.07 -0.04 1.21 1.24 2vmbB1 ILE 71 HG23 0.00 0.02 0.03 -0.04 0.93 0.94 2vmbB1 ILE 71 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 2vmbB1 THR 72 H 0.10 0.49 -0.30 -0.55 8.28 8.02 2vmbB1 THR 72 HA 0.16 0.00 0.43 -0.75 4.39 4.23 2vmbB1 THR 72 HB 0.20 -0.08 -0.06 -0.04 4.32 4.35 2vmbB1 THR 72 HG23 0.40 0.05 0.00 -0.04 1.22 1.64 2vmbB1 ARG 73 H 0.06 0.56 -0.09 -0.55 8.46 8.44 2vmbB1 ARG 73 HA 0.04 -0.01 0.48 -0.75 4.34 4.09 2vmbB1 ARG 73 HB2 0.03 0.03 0.15 -0.04 1.90 2.07 2vmbB1 ARG 73 HB3 0.03 0.11 0.20 -0.04 1.80 2.10 2vmbB1 ARG 73 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.62 2vmbB1 ARG 73 HG3 0.02 -0.00 -0.26 -0.04 1.67 1.39 2vmbB1 ARG 73 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 2vmbB1 ARG 73 HD3 0.02 -0.07 0.09 -0.04 3.22 3.23 2vmbB1 GLN 74 H 0.04 0.62 -0.09 -0.55 8.47 8.49 2vmbB1 GLN 74 HA 0.02 0.03 0.40 -0.75 4.36 4.06 2vmbB1 GLN 74 HB2 0.03 0.05 0.15 -0.04 2.15 2.34 2vmbB1 GLN 74 HB3 0.02 -0.03 -0.02 -0.04 2.02 1.95 2vmbB1 GLN 74 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 2vmbB1 GLN 74 HG3 0.02 0.14 0.08 -0.04 2.39 2.59 2vmbB1 GLN 74 HE21 0.01 0.06 -0.06 -0.04 6.97 6.93 2vmbB1 GLN 74 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2vmbB1 LEU 75 H 0.05 0.66 -0.10 -0.55 8.37 8.43 2vmbB1 LEU 75 HA 0.02 0.01 0.42 -0.75 4.35 4.05 2vmbB1 LEU 75 HB2 0.05 0.08 0.11 -0.04 1.64 1.83 2vmbB1 LEU 75 HB3 0.06 0.06 0.13 -0.04 1.64 1.85 2vmbB1 LEU 75 HG 0.02 -0.05 -0.17 -0.04 1.64 1.40 2vmbB1 LEU 75 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2vmbB1 LEU 75 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2vmbB1 ALA 76 H 0.04 0.67 -0.13 -0.55 8.40 8.43 2vmbB1 ALA 76 HA 0.01 -0.08 0.34 -0.75 4.34 3.86 2vmbB1 ALA 76 HB3 0.02 0.04 -0.07 -0.04 1.41 1.36 2vmbB1 THR 77 H 0.02 0.59 -0.25 -0.55 8.28 8.09 2vmbB1 THR 77 HA 0.01 0.00 0.38 -0.75 4.39 4.03 2vmbB1 THR 77 HB 0.01 0.11 0.14 -0.04 4.32 4.55 2vmbB1 THR 77 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 2vmbB1 LEU 78 H 0.01 0.50 -0.11 -0.55 8.37 8.23 2vmbB1 LEU 78 HA 0.01 0.05 0.42 -0.75 4.35 4.06 2vmbB1 LEU 78 HB2 0.01 0.06 0.15 -0.04 1.64 1.82 2vmbB1 LEU 78 HB3 0.01 -0.08 0.00 -0.04 1.64 1.53 2vmbB1 LEU 78 HG 0.01 0.12 0.07 -0.04 1.64 1.80 2vmbB1 LEU 78 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2vmbB1 LEU 78 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2vmbB1 VAL 79 H 0.01 0.65 -0.03 -0.55 8.24 8.32 2vmbB1 VAL 79 HA 0.00 0.14 0.36 -0.75 4.13 3.88 2vmbB1 VAL 79 HB 0.01 0.08 0.09 -0.04 2.12 2.26 2vmbB1 VAL 79 HG13 0.00 -0.03 -0.13 -0.04 0.97 0.77 2vmbB1 VAL 79 HG23 0.01 0.00 -0.01 -0.04 0.95 0.91 2vmbB1 GLN 80 H 0.01 0.55 -0.20 -0.55 8.47 8.28 2vmbB1 GLN 80 HA 0.01 -0.03 0.40 -0.75 4.36 3.99 2vmbB1 GLN 80 HB2 0.01 0.16 0.11 -0.04 2.15 2.39 2vmbB1 GLN 80 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 2vmbB1 GLN 80 HG2 0.01 -0.13 -0.01 -0.04 2.40 2.23 2vmbB1 GLN 80 HG3 0.01 0.02 0.10 -0.04 2.39 2.48 2vmbB1 GLN 80 HE21 0.01 -0.08 -0.08 -0.04 6.97 6.77 2vmbB1 GLN 80 HE22 0.01 0.34 -0.24 -0.04 7.69 7.75 2vmbB1 SER 81 H 0.01 0.33 -0.38 -0.55 8.46 7.87 2vmbB1 SER 81 HA 0.00 0.06 0.62 -0.75 4.49 4.42 2vmbB1 SER 81 HB2 0.00 -0.07 0.13 -0.04 3.95 3.98 2vmbB1 SER 81 HB3 0.01 0.10 0.15 -0.04 3.93 4.15 2vmbB1 GLY 82 H 0.00 0.44 -0.36 -0.55 8.43 7.96 2vmbB1 GLY 82 HA2 0.00 -0.00 0.26 -0.51 4.01 3.76 2vmbB1 GLY 82 HA3 0.00 0.11 0.69 -0.51 4.01 4.30 2vmbB1 MET 83 H 0.00 0.21 -0.10 -0.55 8.47 8.04 2vmbB1 MET 83 HA 0.00 0.09 0.51 -0.75 4.52 4.37 2vmbB1 MET 83 HB2 0.00 0.01 0.02 -0.04 2.15 2.14 2vmbB1 MET 83 HB3 0.00 0.08 -0.01 -0.04 2.03 2.06 2vmbB1 MET 83 HG2 0.00 0.04 -0.27 -0.04 2.63 2.36 2vmbB1 MET 83 HG3 0.00 -0.00 -0.00 -0.04 2.56 2.51 2vmbB1 MET 83 HE3 0.00 0.00 -0.05 -0.04 2.10 2.02 2vmbB1 PRO 84 HA -0.00 0.08 0.51 -0.51 4.44 4.52 2vmbB1 PRO 84 HB2 0.00 -0.16 0.06 -0.04 2.28 2.14 2vmbB1 PRO 84 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 2vmbB1 PRO 84 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 2vmbB1 PRO 84 HG3 -0.00 0.12 0.12 -0.04 2.03 2.23 2vmbB1 PRO 84 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 2vmbB1 PRO 84 HD3 0.00 0.30 0.27 -0.04 3.65 4.17 2vmbB1 LEU 85 H -0.00 0.19 0.17 -0.55 8.37 8.19 2vmbB1 LEU 85 HA 0.00 0.11 0.26 -0.75 4.35 3.97 2vmbB1 LEU 85 HB2 -0.00 0.05 0.13 -0.04 1.64 1.79 2vmbB1 LEU 85 HB3 0.00 0.01 0.11 -0.04 1.64 1.72 2vmbB1 LEU 85 HG 0.00 0.01 -0.23 -0.04 1.64 1.39 2vmbB1 LEU 85 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2vmbB1 LEU 85 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2vmbB1 GLU 86 H 0.00 0.13 -0.13 -0.55 8.60 8.06 2vmbB1 GLU 86 HA 0.01 0.08 0.45 -0.75 4.29 4.07 2vmbB1 GLU 86 HB2 0.01 0.06 0.03 -0.04 2.09 2.15 2vmbB1 GLU 86 HB3 0.01 0.05 0.05 -0.04 1.99 2.05 2vmbB1 GLU 86 HG2 0.01 0.08 -0.01 -0.04 2.34 2.38 2vmbB1 GLU 86 HG3 0.00 -0.17 -0.03 -0.04 2.34 2.10 2vmbB1 GLU 87 H 0.00 0.16 -0.30 -0.55 8.60 7.92 2vmbB1 GLU 87 HA 0.00 0.06 0.47 -0.75 4.29 4.07 2vmbB1 GLU 87 HB2 0.00 0.18 0.06 -0.04 2.09 2.29 2vmbB1 GLU 87 HB3 0.00 0.01 -0.05 -0.04 1.99 1.91 2vmbB1 GLU 87 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 2vmbB1 GLU 87 HG3 0.00 -0.07 0.01 -0.04 2.34 2.24 2vmbB1 CYS 88 H 0.00 0.46 -0.20 -0.55 8.50 8.22 2vmbB1 CYS 88 HA 0.01 0.04 0.46 -0.75 4.58 4.34 2vmbB1 CYS 88 HB2 0.01 0.10 0.07 -0.04 2.97 3.11 2vmbB1 CYS 88 HB3 0.01 -0.04 -0.02 -0.04 2.97 2.88 2vmbB1 LEU 89 H 0.00 0.53 -0.15 -0.55 8.37 8.22 2vmbB1 LEU 89 HA 0.00 0.01 0.43 -0.75 4.35 4.04 2vmbB1 LEU 89 HB2 0.00 0.10 0.15 -0.04 1.64 1.85 2vmbB1 LEU 89 HB3 -0.00 0.03 0.02 -0.04 1.64 1.65 2vmbB1 LEU 89 HG -0.00 0.06 0.02 -0.04 1.64 1.68 2vmbB1 LEU 89 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.72 2vmbB1 LEU 89 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2vmbB1 ARG 90 H 0.00 0.47 -0.19 -0.55 8.46 8.19 2vmbB1 ARG 90 HA 0.00 0.02 0.41 -0.75 4.34 4.02 2vmbB1 ARG 90 HB2 0.01 0.05 0.12 -0.04 1.90 2.04 2vmbB1 ARG 90 HB3 0.00 0.13 0.14 -0.04 1.80 2.03 2vmbB1 ARG 90 HG2 0.00 -0.01 -0.25 -0.04 1.67 1.37 2vmbB1 ARG 90 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 2vmbB1 ARG 90 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 2vmbB1 ARG 90 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.13 2vmbB1 ALA 91 H 0.00 0.49 -0.23 -0.55 8.40 8.12 2vmbB1 ALA 91 HA 0.00 0.02 0.38 -0.75 4.34 3.99 2vmbB1 ALA 91 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 2vmbB1 VAL 92 H 0.01 0.49 -0.20 -0.55 8.24 7.98 2vmbB1 VAL 92 HA 0.01 0.02 0.30 -0.75 4.13 3.70 2vmbB1 VAL 92 HB 0.01 0.06 0.10 -0.04 2.12 2.25 2vmbB1 VAL 92 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 2vmbB1 VAL 92 HG23 0.02 0.07 -0.06 -0.04 0.95 0.94 2vmbB1 ALA 93 H 0.00 0.54 -0.17 -0.55 8.40 8.22 2vmbB1 ALA 93 HA -0.01 -0.05 0.44 -0.75 4.34 3.97 2vmbB1 ALA 93 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2vmbB1 GLU 94 H 0.00 0.66 -0.06 -0.55 8.60 8.66 2vmbB1 GLU 94 HA 0.00 -0.01 0.42 -0.75 4.29 3.95 2vmbB1 GLU 94 HB2 0.00 0.10 0.13 -0.04 2.09 2.28 2vmbB1 GLU 94 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 2vmbB1 GLU 94 HG2 0.00 -0.06 0.03 -0.04 2.34 2.27 2vmbB1 GLU 94 HG3 0.00 0.18 0.05 -0.04 2.34 2.52 2vmbB1 GLN 95 H 0.00 0.38 -0.39 -0.55 8.47 7.91 2vmbB1 GLN 95 HA 0.00 0.08 0.50 -0.75 4.36 4.19 2vmbB1 GLN 95 HB2 0.00 0.05 0.06 -0.04 2.15 2.23 2vmbB1 GLN 95 HB3 0.00 -0.11 0.09 -0.04 2.02 1.96 2vmbB1 GLN 95 HG2 0.00 -0.04 -0.04 -0.04 2.40 2.27 2vmbB1 GLN 95 HG3 0.00 0.15 -0.01 -0.04 2.39 2.50 2vmbB1 GLN 95 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.82 2vmbB1 GLN 95 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 2vmbB1 SER 96 H -0.00 0.41 -0.41 -0.55 8.46 7.91 2vmbB1 SER 96 HA -0.00 -0.04 0.44 -0.75 4.49 4.13 2vmbB1 SER 96 HB2 -0.01 0.09 0.07 -0.04 3.95 4.06 2vmbB1 SER 96 HB3 -0.01 0.15 0.11 -0.04 3.93 4.15 2vmbB1 GLU 97 H -0.00 0.10 0.20 -0.55 8.60 8.35 2vmbB1 GLU 97 HA -0.00 0.22 0.68 -0.75 4.29 4.43 2vmbB1 GLU 97 HB2 -0.01 -0.07 0.05 -0.04 2.09 2.02 2vmbB1 GLU 97 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.07 2vmbB1 GLU 97 HG2 -0.00 0.08 0.03 -0.04 2.34 2.41 2vmbB1 GLU 97 HG3 -0.00 0.03 0.10 -0.04 2.34 2.43 2vmbB1 LYS 98 H -0.01 0.06 -0.19 -0.55 8.42 7.73 2vmbB1 LYS 98 HA -0.01 0.30 0.87 -0.75 4.32 4.73 2vmbB1 LYS 98 HB2 -0.02 -0.08 0.17 -0.04 1.87 1.91 2vmbB1 LYS 98 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.79 2vmbB1 LYS 98 HG2 -0.01 0.14 -0.14 -0.04 1.46 1.41 2vmbB1 LYS 98 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.33 2vmbB1 LYS 98 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.62 2vmbB1 LYS 98 HD3 -0.02 0.00 0.03 -0.04 1.68 1.66 2vmbB1 LYS 98 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 2vmbB1 LYS 98 HE3 -0.01 0.07 -0.00 -0.04 2.99 3.01 2vmbB1 PRO 99 HA -0.00 0.12 0.37 -0.51 4.44 4.42 2vmbB1 PRO 99 HB2 0.00 0.00 0.05 -0.04 2.28 2.29 2vmbB1 PRO 99 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 2vmbB1 PRO 99 HG2 0.00 0.05 0.10 -0.04 2.03 2.14 2vmbB1 PRO 99 HG3 0.00 0.11 0.08 -0.04 2.03 2.18 2vmbB1 PRO 99 HD2 -0.00 0.04 0.25 -0.04 3.68 3.93 2vmbB1 PRO 99 HD3 -0.00 0.43 0.26 -0.04 3.65 4.29 2vmbB1 ARG 100 H -0.00 0.13 -0.23 -0.55 8.46 7.80 2vmbB1 ARG 100 HA 0.01 0.10 0.41 -0.75 4.34 4.11 2vmbB1 ARG 100 HB2 0.01 0.03 0.08 -0.04 1.90 1.98 2vmbB1 ARG 100 HB3 -0.00 -0.03 0.04 -0.04 1.80 1.76 2vmbB1 ARG 100 HG2 0.02 0.00 -0.13 -0.04 1.67 1.53 2vmbB1 ARG 100 HG3 0.04 0.01 0.04 -0.04 1.67 1.73 2vmbB1 ARG 100 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2vmbB1 ARG 100 HD3 0.05 0.09 -0.01 -0.04 3.22 3.30 2vmbB1 ILE 101 H -0.02 0.15 -0.19 -0.55 8.25 7.64 2vmbB1 ILE 101 HA -0.07 0.08 0.54 -0.75 4.18 3.98 2vmbB1 ILE 101 HB -0.03 0.06 0.14 -0.04 1.89 2.02 2vmbB1 ILE 101 HG12 -0.08 0.05 -0.01 -0.04 1.49 1.40 2vmbB1 ILE 101 HG13 -0.04 -0.07 0.01 -0.04 1.21 1.07 2vmbB1 ILE 101 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.76 2vmbB1 ILE 101 HD13 -0.04 -0.01 0.02 -0.04 0.88 0.81 2vmbB1 ARG 102 H -0.02 0.50 -0.07 -0.55 8.46 8.32 2vmbB1 ARG 102 HA -0.02 0.03 0.50 -0.75 4.34 4.10 2vmbB1 ARG 102 HB2 -0.01 0.08 0.06 -0.04 1.90 2.00 2vmbB1 ARG 102 HB3 -0.00 0.08 0.13 -0.04 1.80 1.97 2vmbB1 ARG 102 HG2 -0.00 -0.08 -0.17 -0.04 1.67 1.38 2vmbB1 ARG 102 HG3 -0.00 -0.01 -0.04 -0.04 1.67 1.58 2vmbB1 ARG 102 HD2 0.00 -0.05 -0.07 -0.04 3.22 3.06 2vmbB1 ARG 102 HD3 -0.00 0.20 -0.02 -0.04 3.22 3.36 2vmbB1 THR 103 H -0.01 0.53 -0.18 -0.55 8.28 8.08 2vmbB1 THR 103 HA 0.01 0.01 0.29 -0.75 4.39 3.95 2vmbB1 THR 103 HB 0.02 0.11 0.15 -0.04 4.32 4.56 2vmbB1 THR 103 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.15 2vmbB1 MET 104 H -0.06 0.40 -0.24 -0.55 8.47 8.02 2vmbB1 MET 104 HA -0.18 0.03 0.40 -0.75 4.52 4.02 2vmbB1 MET 104 HB2 -0.32 0.04 0.12 -0.04 2.15 1.94 2vmbB1 MET 104 HB3 -0.22 0.10 0.19 -0.04 2.03 2.06 2vmbB1 MET 104 HG2 -0.45 -0.03 -0.26 -0.04 2.63 1.85 2vmbB1 MET 104 HG3 -2.12 -0.01 -0.01 -0.04 2.56 0.38 2vmbB1 MET 104 HE3 -0.11 -0.00 -0.04 -0.04 2.10 1.91 2vmbB1 LEU 105 H -0.08 0.62 -0.10 -0.55 8.37 8.27 2vmbB1 LEU 105 HA -0.06 -0.03 0.39 -0.75 4.35 3.89 2vmbB1 LEU 105 HB2 -0.02 0.11 0.16 -0.04 1.64 1.85 2vmbB1 LEU 105 HB3 -0.02 -0.00 0.05 -0.04 1.64 1.63 2vmbB1 LEU 105 HG -0.04 0.09 0.03 -0.04 1.64 1.68 2vmbB1 LEU 105 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.70 2vmbB1 LEU 105 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.79 2vmbB1 VAL 106 H -0.01 0.75 -0.06 -0.55 8.24 8.36 2vmbB1 VAL 106 HA 0.01 -0.00 0.48 -0.75 4.13 3.85 2vmbB1 VAL 106 HB 0.01 0.12 0.10 -0.04 2.12 2.30 2vmbB1 VAL 106 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 2vmbB1 VAL 106 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 2vmbB1 ALA 107 H 0.02 0.50 -0.25 -0.55 8.40 8.13 2vmbB1 ALA 107 HA 0.05 0.00 0.41 -0.75 4.34 4.05 2vmbB1 ALA 107 HB3 0.14 0.03 0.11 -0.04 1.41 1.64 2vmbB1 VAL 108 H 0.01 0.65 -0.03 -0.55 8.24 8.32 2vmbB1 VAL 108 HA 0.05 0.03 0.42 -0.75 4.13 3.88 2vmbB1 VAL 108 HB -0.04 0.08 0.14 -0.04 2.12 2.26 2vmbB1 VAL 108 HG13 -0.04 -0.03 -0.17 -0.04 0.97 0.68 2vmbB1 VAL 108 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.83 2vmbB1 ARG 109 H 0.01 0.64 -0.17 -0.55 8.46 8.38 2vmbB1 ARG 109 HA 0.02 -0.07 0.39 -0.75 4.34 3.92 2vmbB1 ARG 109 HB2 0.01 0.03 0.06 -0.04 1.90 1.96 2vmbB1 ARG 109 HB3 0.01 0.16 0.12 -0.04 1.80 2.06 2vmbB1 ARG 109 HG2 0.02 -0.04 -0.18 -0.04 1.67 1.43 2vmbB1 ARG 109 HG3 0.01 -0.09 0.11 -0.04 1.67 1.66 2vmbB1 ARG 109 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.11 2vmbB1 ARG 109 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 2vmbB1 ALA 110 H 0.03 0.60 -0.15 -0.55 8.40 8.34 2vmbB1 ALA 110 HA 0.04 -0.01 0.43 -0.75 4.34 4.04 2vmbB1 ALA 110 HB3 0.04 0.03 0.09 -0.04 1.41 1.52 2vmbB1 LYS 111 H 0.05 0.48 -0.24 -0.55 8.42 8.17 2vmbB1 LYS 111 HA 0.21 0.03 0.50 -0.75 4.32 4.30 2vmbB1 LYS 111 HB2 0.02 0.14 0.17 -0.04 1.87 2.16 2vmbB1 LYS 111 HB3 -0.02 -0.10 0.00 -0.04 1.79 1.63 2vmbB1 LYS 111 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.31 2vmbB1 LYS 111 HG3 -0.01 0.21 0.06 -0.04 1.46 1.68 2vmbB1 LYS 111 HD2 -0.14 0.01 -0.01 -0.04 1.69 1.50 2vmbB1 LYS 111 HD3 -0.16 -0.02 0.01 -0.04 1.68 1.47 2vmbB1 LYS 111 HE2 -1.20 -0.06 -0.05 -0.04 2.99 1.64 2vmbB1 LYS 111 HE3 -0.70 0.00 -0.02 -0.04 2.99 2.23 2vmbB1 VAL 112 H 0.07 0.55 -0.07 -0.55 8.24 8.24 2vmbB1 VAL 112 HA 0.08 0.32 0.42 -0.75 4.13 4.19 2vmbB1 VAL 112 HB 0.03 0.09 0.15 -0.04 2.12 2.35 2vmbB1 VAL 112 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.80 2vmbB1 VAL 112 HG23 0.03 0.02 -0.10 -0.04 0.95 0.85 2vmbB1 THR 113 H 0.05 0.65 -0.07 -0.55 8.28 8.35 2vmbB1 THR 113 HA 0.02 -0.04 0.35 -0.75 4.39 3.96 2vmbB1 THR 113 HB 0.02 -0.05 0.07 -0.04 4.32 4.32 2vmbB1 THR 113 HG23 0.02 0.06 0.03 -0.04 1.22 1.30 2vmbB1 GLU 114 H 0.09 0.35 -0.42 -0.55 8.60 8.07 2vmbB1 GLU 114 HA 0.01 0.05 0.57 -0.75 4.29 4.17 2vmbB1 GLU 114 HB2 0.23 0.09 0.18 -0.04 2.09 2.54 2vmbB1 GLU 114 HB3 0.05 -0.08 0.14 -0.04 1.99 2.05 2vmbB1 GLU 114 HG2 0.06 -0.07 0.04 -0.04 2.34 2.33 2vmbB1 GLU 114 HG3 0.07 0.07 0.04 -0.04 2.34 2.48 2vmbB1 GLY 115 H 0.01 0.54 -0.35 -0.55 8.43 8.09 2vmbB1 GLY 115 HA2 -0.04 -0.01 0.26 -0.51 4.01 3.71 2vmbB1 GLY 115 HA3 -0.12 0.09 0.66 -0.51 4.01 4.12 2vmbB1 TYR 116 H 0.05 0.42 -0.05 -0.55 8.29 8.16 2vmbB1 TYR 116 HA 0.00 0.01 0.63 -0.75 4.56 4.45 2vmbB1 TYR 116 HB2 0.01 0.02 -0.22 -0.04 3.06 2.83 2vmbB1 TYR 116 HB3 0.01 -0.07 -0.06 -0.04 2.98 2.82 2vmbB1 TYR 116 HD2 0.01 0.04 0.03 -0.04 7.15 7.19 2vmbB1 TYR 116 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2vmbB1 THR 117 H 0.11 0.09 0.13 -0.55 8.28 8.07 2vmbB1 THR 117 HA 0.04 0.19 0.59 -0.75 4.39 4.46 2vmbB1 THR 117 HB 0.02 -0.10 0.14 -0.04 4.32 4.34 2vmbB1 THR 117 HG23 0.02 0.06 0.06 -0.04 1.22 1.33 2vmbB1 LEU 118 H 0.02 0.18 0.13 -0.55 8.37 8.15 2vmbB1 LEU 118 HA 0.00 0.16 0.44 -0.75 4.35 4.20 2vmbB1 LEU 118 HB2 -0.00 0.06 0.09 -0.04 1.64 1.74 2vmbB1 LEU 118 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.64 2vmbB1 LEU 118 HG -0.05 -0.01 -0.25 -0.04 1.64 1.29 2vmbB1 LEU 118 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.81 2vmbB1 LEU 118 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 2vmbB1 SER 119 H 0.01 0.09 -0.15 -0.55 8.46 7.87 2vmbB1 SER 119 HA 0.01 0.08 0.31 -0.75 4.49 4.13 2vmbB1 SER 119 HB2 0.03 0.11 -0.03 -0.04 3.95 4.02 2vmbB1 SER 119 HB3 0.02 -0.02 -0.08 -0.04 3.93 3.80 2vmbB1 ASP 120 H 0.04 0.01 -0.30 -0.55 8.40 7.60 2vmbB1 ASP 120 HA 0.03 0.07 0.36 -0.75 4.63 4.33 2vmbB1 ASP 120 HB2 0.08 -0.07 0.09 -0.04 2.71 2.76 2vmbB1 ASP 120 HB3 0.11 0.09 0.04 -0.04 2.70 2.89 2vmbB1 SER 121 H 0.03 0.52 -0.29 -0.55 8.46 8.17 2vmbB1 SER 121 HA -0.05 0.02 0.30 -0.75 4.49 4.01 2vmbB1 SER 121 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 2vmbB1 SER 121 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 2vmbB1 LEU 122 H -0.04 0.56 -0.14 -0.55 8.37 8.20 2vmbB1 LEU 122 HA 0.02 0.03 0.46 -0.75 4.35 4.11 2vmbB1 LEU 122 HB2 -0.09 0.09 0.00 -0.04 1.64 1.60 2vmbB1 LEU 122 HB3 -0.40 -0.05 0.01 -0.04 1.64 1.15 2vmbB1 LEU 122 HG -0.20 0.24 -0.02 -0.04 1.64 1.62 2vmbB1 LEU 122 HD13 -0.22 -0.04 -0.13 -0.04 0.93 0.51 2vmbB1 LEU 122 HD23 -1.01 -0.01 -0.06 -0.04 0.89 -0.24 2vmbB1 GLY 123 H 0.03 0.41 -0.38 -0.55 8.43 7.94 2vmbB1 GLY 123 HA2 0.06 -0.02 0.40 -0.51 4.01 3.95 2vmbB1 GLY 123 HA3 0.02 0.09 0.28 -0.51 4.01 3.90 2vmbB1 ASP 124 H 0.04 0.41 -0.44 -0.55 8.40 7.87 2vmbB1 ASP 124 HA -0.12 0.07 0.63 -0.75 4.63 4.45 2vmbB1 ASP 124 HB2 -0.04 0.20 0.10 -0.04 2.71 2.93 2vmbB1 ASP 124 HB3 -0.41 -0.06 0.09 -0.04 2.70 2.28 2vmbB1 TYR 125 H 0.22 0.58 -0.40 -0.55 8.29 8.14 2vmbB1 TYR 125 HA 0.28 0.14 0.77 -0.75 4.56 4.99 2vmbB1 TYR 125 HB2 0.26 0.05 0.18 -0.04 3.06 3.50 2vmbB1 TYR 125 HB3 -0.19 -0.11 0.17 -0.04 2.98 2.80 2vmbB1 TYR 125 HD2 0.10 0.01 -0.05 -0.04 7.15 7.18 2vmbB1 TYR 125 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.81 2vmbB1 PRO 126 HA 0.11 0.33 0.31 -0.51 4.44 4.68 2vmbB1 PRO 126 HB2 0.07 -0.04 -0.03 -0.04 2.28 2.25 2vmbB1 PRO 126 HB3 0.07 0.09 0.09 -0.04 2.02 2.23 2vmbB1 PRO 126 HG2 0.11 -0.04 -0.04 -0.04 2.03 2.02 2vmbB1 PRO 126 HG3 0.04 0.09 0.02 -0.04 2.03 2.14 2vmbB1 PRO 126 HD2 0.21 0.12 -0.08 -0.04 3.68 3.88 2vmbB1 PRO 126 HD3 0.06 0.37 -0.31 -0.04 3.65 3.73 2vmbB1 HIS 127 H 0.55 0.12 -0.30 -0.55 8.41 8.24 2vmbB1 HIS 127 HA -0.02 0.00 0.60 -0.75 4.63 4.45 2vmbB1 HIS 127 HB2 -0.02 0.00 0.04 -0.04 3.26 3.24 2vmbB1 HIS 127 HB3 -0.01 0.00 0.04 -0.04 3.20 3.19 2vmbB1 HIS 127 HD2 -0.01 0.01 -0.06 -0.04 6.97 6.87 2vmbB1 HIS 127 HE1 0.07 0.10 0.10 -0.04 7.75 7.97 2vmbB1 VAL 128 H -0.45 0.35 -0.26 -0.55 8.24 7.33 2vmbB1 VAL 128 HA -0.43 0.15 0.80 -0.75 4.13 3.90 2vmbB1 VAL 128 HB -0.77 0.13 0.14 -0.04 2.12 1.57 2vmbB1 VAL 128 HG13 -1.31 -0.04 -0.13 -0.04 0.97 -0.55 2vmbB1 VAL 128 HG23 -0.64 -0.03 -0.14 -0.04 0.95 0.10 2vmbB1 PHE 129 H -0.18 0.62 0.12 -0.55 8.34 8.35 2vmbB1 PHE 129 HA -0.45 0.04 0.77 -0.75 4.62 4.23 2vmbB1 PHE 129 HB2 -0.13 0.13 0.07 -0.04 3.15 3.18 2vmbB1 PHE 129 HB3 -0.36 -0.09 -0.04 -0.04 3.06 2.53 2vmbB1 PHE 129 HD2 -0.97 0.08 0.01 -0.04 7.28 6.37 2vmbB1 PHE 129 HE2 -0.29 0.00 -0.06 -0.04 7.38 6.99 2vmbB1 PHE 129 HZ -0.19 -0.01 -0.08 -0.04 7.32 7.00 2vmbB1 ASP 130 H 0.05 0.10 0.05 -0.55 8.40 8.05 2vmbB1 ASP 130 HA 0.06 0.34 0.42 -0.75 4.63 4.70 2vmbB1 ASP 130 HB2 0.06 -0.02 0.16 -0.04 2.71 2.87 2vmbB1 ASP 130 HB3 0.05 0.16 0.04 -0.04 2.70 2.91 2vmbB1 GLU 131 H 0.07 0.20 0.16 -0.55 8.60 8.49 2vmbB1 GLU 131 HA 0.07 0.14 0.31 -0.75 4.29 4.05 2vmbB1 GLU 131 HB2 0.04 0.08 0.16 -0.04 2.09 2.33 2vmbB1 GLU 131 HB3 0.04 -0.03 0.11 -0.04 1.99 2.07 2vmbB1 GLU 131 HG2 0.03 -0.02 -0.11 -0.04 2.34 2.20 2vmbB1 GLU 131 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 2vmbB1 LEU 132 H 0.06 0.10 -0.13 -0.55 8.37 7.86 2vmbB1 LEU 132 HA 0.01 0.10 0.37 -0.75 4.35 4.07 2vmbB1 LEU 132 HB2 -0.00 0.05 0.07 -0.04 1.64 1.72 2vmbB1 LEU 132 HB3 0.00 -0.03 0.06 -0.04 1.64 1.62 2vmbB1 LEU 132 HG -0.14 0.01 -0.21 -0.04 1.64 1.25 2vmbB1 LEU 132 HD13 -0.06 -0.00 0.01 -0.04 0.93 0.84 2vmbB1 LEU 132 HD23 -0.11 0.02 -0.03 -0.04 0.89 0.73 2vmbB1 PHE 133 H 0.19 0.06 -0.27 -0.55 8.34 7.77 2vmbB1 PHE 133 HA -0.02 0.04 0.36 -0.75 4.62 4.25 2vmbB1 PHE 133 HB2 0.07 -0.06 0.09 -0.04 3.15 3.21 2vmbB1 PHE 133 HB3 0.12 0.17 -0.01 -0.04 3.06 3.30 2vmbB1 PHE 133 HD2 0.07 0.01 -0.23 -0.04 7.28 7.08 2vmbB1 PHE 133 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 2vmbB1 PHE 133 HZ 0.12 0.01 -0.06 -0.04 7.32 7.36 2vmbB1 ARG 134 H 0.25 0.60 -0.24 -0.55 8.46 8.51 2vmbB1 ARG 134 HA 0.19 -0.03 0.32 -0.75 4.34 4.07 2vmbB1 ARG 134 HB2 0.10 0.08 0.03 -0.04 1.90 2.08 2vmbB1 ARG 134 HB3 0.08 -0.02 -0.03 -0.04 1.80 1.79 2vmbB1 ARG 134 HG2 0.12 -0.11 -0.13 -0.04 1.67 1.52 2vmbB1 ARG 134 HG3 0.20 0.13 -0.21 -0.04 1.67 1.75 2vmbB1 ARG 134 HD2 0.08 -0.03 -0.17 -0.04 3.22 3.05 2vmbB1 ARG 134 HD3 0.13 0.07 -0.51 -0.04 3.22 2.87 2vmbB1 SER 135 H 0.06 0.70 -0.09 -0.55 8.46 8.59 2vmbB1 SER 135 HA 0.02 -0.00 0.44 -0.75 4.49 4.19 2vmbB1 SER 135 HB2 0.00 0.09 0.18 -0.04 3.95 4.17 2vmbB1 SER 135 HB3 -0.00 -0.04 -0.02 -0.04 3.93 3.83 2vmbB1 MET 136 H -0.04 0.64 -0.16 -0.55 8.47 8.36 2vmbB1 MET 136 HA -0.06 0.02 0.44 -0.75 4.52 4.17 2vmbB1 MET 136 HB2 -0.13 0.06 0.10 -0.04 2.15 2.14 2vmbB1 MET 136 HB3 -0.21 0.14 0.13 -0.04 2.03 2.05 2vmbB1 MET 136 HG2 -0.19 0.02 -0.03 -0.04 2.63 2.39 2vmbB1 MET 136 HG3 -0.12 -0.09 -0.15 -0.04 2.56 2.16 2vmbB1 MET 136 HE3 -0.11 0.00 -0.03 -0.04 2.10 1.92 2vmbB1 VAL 137 H -0.07 0.59 -0.05 -0.55 8.24 8.16 2vmbB1 VAL 137 HA -0.06 -0.00 0.48 -0.75 4.13 3.79 2vmbB1 VAL 137 HB 0.03 0.15 0.09 -0.04 2.12 2.35 2vmbB1 VAL 137 HG13 -0.01 -0.04 -0.17 -0.04 0.97 0.72 2vmbB1 VAL 137 HG23 -0.04 0.08 -0.04 -0.04 0.95 0.91 2vmbB1 ALA 138 H 0.00 0.66 -0.16 -0.55 8.40 8.36 2vmbB1 ALA 138 HA 0.01 -0.10 0.49 -0.75 4.34 3.98 2vmbB1 ALA 138 HB3 0.01 0.04 0.09 -0.04 1.41 1.52 2vmbB1 ALA 139 H -0.01 0.68 -0.06 -0.55 8.40 8.47 2vmbB1 ALA 139 HA 0.00 0.03 0.49 -0.75 4.34 4.11 2vmbB1 ALA 139 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2vmbB1 GLY 140 H -0.01 0.56 -0.17 -0.55 8.43 8.26 2vmbB1 GLY 140 HA2 0.05 0.01 0.29 -0.51 4.01 3.85 2vmbB1 GLY 140 HA3 0.01 0.05 0.15 -0.51 4.01 3.71 2vmbB1 GLU 141 H -0.00 0.66 -0.04 -0.55 8.60 8.68 2vmbB1 GLU 141 HA -0.01 -0.04 0.48 -0.75 4.29 3.97 2vmbB1 GLU 141 HB2 0.00 0.10 0.22 -0.04 2.09 2.37 2vmbB1 GLU 141 HB3 -0.00 0.01 0.07 -0.04 1.99 2.03 2vmbB1 GLU 141 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.36 2vmbB1 GLU 141 HG3 -0.01 0.21 0.12 -0.04 2.34 2.62 2vmbB1 LYS 142 H 0.00 0.61 -0.08 -0.55 8.42 8.40 2vmbB1 LYS 142 HA -0.00 0.02 0.38 -0.75 4.32 3.96 2vmbB1 LYS 142 HB2 0.00 0.01 0.14 -0.04 1.87 1.98 2vmbB1 LYS 142 HB3 0.01 0.07 0.14 -0.04 1.79 1.97 2vmbB1 LYS 142 HG2 0.00 0.02 -0.04 -0.04 1.46 1.40 2vmbB1 LYS 142 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 2vmbB1 LYS 142 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 2vmbB1 LYS 142 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 2vmbB1 LYS 142 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 2vmbB1 LYS 142 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2vmbB1 SER 143 H 0.02 0.34 -0.28 -0.55 8.46 8.00 2vmbB1 SER 143 HA 0.02 0.13 0.55 -0.75 4.49 4.43 2vmbB1 SER 143 HB2 0.19 -0.04 0.10 -0.04 3.95 4.16 2vmbB1 SER 143 HB3 0.07 0.01 0.08 -0.04 3.93 4.05 2vmbB1 GLY 144 H -0.05 0.33 -0.24 -0.55 8.43 7.92 2vmbB1 GLY 144 HA2 -0.11 -0.00 0.36 -0.51 4.01 3.75 2vmbB1 GLY 144 HA3 -0.23 0.12 0.66 -0.51 4.01 4.06 2vmbB1 HIS 145 H -0.00 0.54 0.05 -0.55 8.41 8.46 2vmbB1 HIS 145 HA -0.01 0.21 0.90 -0.75 4.63 4.98 2vmbB1 HIS 145 HB2 -0.02 0.02 0.06 -0.04 3.26 3.29 2vmbB1 HIS 145 HB3 -0.02 -0.13 0.16 -0.04 3.20 3.18 2vmbB1 HIS 145 HD2 -0.01 -0.01 -0.13 -0.04 6.97 6.77 2vmbB1 HIS 145 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2vmbB1 LEU 146 H -0.01 0.28 -0.22 -0.55 8.37 7.87 2vmbB1 LEU 146 HA 0.00 0.01 0.32 -0.75 4.35 3.92 2vmbB1 LEU 146 HB2 -0.01 0.04 -0.04 -0.04 1.64 1.59 2vmbB1 LEU 146 HB3 -0.01 0.06 0.03 -0.04 1.64 1.68 2vmbB1 LEU 146 HG -0.01 0.03 -0.19 -0.04 1.64 1.42 2vmbB1 LEU 146 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.91 2vmbB1 LEU 146 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2vmbB1 ASP 147 H 0.01 0.18 -0.19 -0.55 8.40 7.85 2vmbB1 ASP 147 HA 0.01 0.06 0.36 -0.75 4.63 4.30 2vmbB1 ASP 147 HB2 0.01 0.07 -0.07 -0.04 2.71 2.68 2vmbB1 ASP 147 HB3 0.01 0.10 -0.04 -0.04 2.70 2.72 2vmbB1 SER 148 H 0.05 0.16 -0.22 -0.55 8.46 7.90 2vmbB1 SER 148 HA 0.00 0.09 0.47 -0.75 4.49 4.30 2vmbB1 SER 148 HB2 -0.02 0.00 0.03 -0.04 3.95 3.91 2vmbB1 SER 148 HB3 0.01 0.04 0.08 -0.04 3.93 4.01 2vmbB1 VAL 149 H 0.00 0.46 -0.11 -0.55 8.24 8.05 2vmbB1 VAL 149 HA -0.05 0.04 0.40 -0.75 4.13 3.76 2vmbB1 VAL 149 HB -0.09 -0.05 -0.05 -0.04 2.12 1.89 2vmbB1 VAL 149 HG13 -0.01 0.06 0.04 -0.04 0.97 1.01 2vmbB1 VAL 149 HG23 -0.04 0.02 0.05 -0.04 0.95 0.93 2vmbB1 LEU 150 H -0.03 0.57 -0.13 -0.55 8.37 8.23 2vmbB1 LEU 150 HA -0.09 -0.00 0.46 -0.75 4.35 3.97 2vmbB1 LEU 150 HB2 -0.01 0.14 0.12 -0.04 1.64 1.85 2vmbB1 LEU 150 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 2vmbB1 LEU 150 HG -0.02 0.11 0.03 -0.04 1.64 1.71 2vmbB1 LEU 150 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.73 2vmbB1 LEU 150 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2vmbB1 GLU 151 H -0.01 0.50 -0.13 -0.55 8.60 8.41 2vmbB1 GLU 151 HA 0.01 0.03 0.56 -0.75 4.29 4.13 2vmbB1 GLU 151 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 2vmbB1 GLU 151 HB3 -0.01 0.14 0.17 -0.04 1.99 2.25 2vmbB1 GLU 151 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 2vmbB1 GLU 151 HG3 0.00 -0.03 -0.19 -0.04 2.34 2.08 2vmbB1 ARG 152 H -0.03 0.55 -0.12 -0.55 8.46 8.30 2vmbB1 ARG 152 HA 0.00 0.01 0.43 -0.75 4.34 4.03 2vmbB1 ARG 152 HB2 -0.03 0.05 0.12 -0.04 1.90 2.00 2vmbB1 ARG 152 HB3 -0.06 0.14 0.20 -0.04 1.80 2.03 2vmbB1 ARG 152 HG2 -0.06 -0.03 -0.17 -0.04 1.67 1.36 2vmbB1 ARG 152 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 2vmbB1 ARG 152 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.09 2vmbB1 ARG 152 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.08 2vmbB1 LEU 153 H -0.09 0.60 -0.12 -0.55 8.37 8.22 2vmbB1 LEU 153 HA -0.06 -0.01 0.46 -0.75 4.35 3.98 2vmbB1 LEU 153 HB2 -0.22 0.10 0.15 -0.04 1.64 1.63 2vmbB1 LEU 153 HB3 -0.38 -0.06 0.03 -0.04 1.64 1.18 2vmbB1 LEU 153 HG -0.28 0.14 0.04 -0.04 1.64 1.50 2vmbB1 LEU 153 HD13 -0.92 -0.02 -0.06 -0.04 0.93 -0.11 2vmbB1 LEU 153 HD23 -0.44 -0.02 -0.01 -0.04 0.89 0.37 2vmbB1 ALA 154 H 0.01 0.64 -0.16 -0.55 8.40 8.35 2vmbB1 ALA 154 HA 0.09 -0.03 0.45 -0.75 4.34 4.10 2vmbB1 ALA 154 HB3 0.04 0.06 0.01 -0.04 1.41 1.48 2vmbB1 ASP 155 H 0.04 0.62 -0.10 -0.55 8.40 8.42 2vmbB1 ASP 155 HA 0.03 0.02 0.48 -0.75 4.63 4.41 2vmbB1 ASP 155 HB2 0.04 0.13 0.16 -0.04 2.71 3.00 2vmbB1 ASP 155 HB3 0.04 -0.05 -0.00 -0.04 2.70 2.64 2vmbB1 TYR 156 H 0.16 0.53 -0.14 -0.55 8.29 8.29 2vmbB1 TYR 156 HA 0.01 0.02 0.48 -0.75 4.56 4.32 2vmbB1 TYR 156 HB2 -0.01 0.07 0.12 -0.04 3.06 3.20 2vmbB1 TYR 156 HB3 0.01 0.09 0.17 -0.04 2.98 3.21 2vmbB1 TYR 156 HD2 0.04 0.04 -0.08 -0.04 7.15 7.11 2vmbB1 TYR 156 HE2 0.04 0.00 -0.03 -0.04 6.85 6.82 2vmbB1 ALA 157 H 0.19 0.66 -0.09 -0.55 8.40 8.62 2vmbB1 ALA 157 HA 0.07 -0.02 0.38 -0.75 4.34 4.02 2vmbB1 ALA 157 HB3 0.16 0.01 0.06 -0.04 1.41 1.60 2vmbB1 GLU 158 H 0.04 0.60 -0.16 -0.55 8.60 8.53 2vmbB1 GLU 158 HA 0.00 -0.01 0.50 -0.75 4.29 4.02 2vmbB1 GLU 158 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 2vmbB1 GLU 158 HB3 0.01 0.12 0.18 -0.04 1.99 2.25 2vmbB1 GLU 158 HG2 -0.01 -0.02 -0.27 -0.04 2.34 2.00 2vmbB1 GLU 158 HG3 0.00 -0.05 0.01 -0.04 2.34 2.27 2vmbB1 ASN 159 H -0.04 0.58 -0.10 -0.55 8.53 8.43 2vmbB1 ASN 159 HA -0.04 0.01 0.49 -0.75 4.76 4.46 2vmbB1 ASN 159 HB2 -0.10 0.10 0.24 -0.04 2.88 3.08 2vmbB1 ASN 159 HB3 -0.08 -0.06 0.06 -0.04 2.79 2.67 2vmbB1 ASN 159 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.99 2vmbB1 ASN 159 HD22 -0.02 -0.06 0.04 -0.04 7.74 7.66 2vmbB1 ARG 160 H -0.23 0.78 -0.00 -0.55 8.46 8.45 2vmbB1 ARG 160 HA -0.17 -0.01 0.46 -0.75 4.34 3.86 2vmbB1 ARG 160 HB2 -0.51 0.02 0.11 -0.04 1.90 1.48 2vmbB1 ARG 160 HB3 -0.17 0.10 0.15 -0.04 1.80 1.84 2vmbB1 ARG 160 HG2 -0.06 -0.03 -0.16 -0.04 1.67 1.38 2vmbB1 ARG 160 HG3 -0.11 -0.04 0.06 -0.04 1.67 1.54 2vmbB1 ARG 160 HD2 -0.09 -0.00 0.00 -0.04 3.22 3.08 2vmbB1 ARG 160 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 2vmbB1 GLN 161 H -0.06 0.53 -0.23 -0.55 8.47 8.17 2vmbB1 GLN 161 HA -0.03 -0.04 0.41 -0.75 4.36 3.94 2vmbB1 GLN 161 HB2 -0.01 -0.18 -0.07 -0.04 2.15 1.85 2vmbB1 GLN 161 HB3 -0.02 0.29 0.16 -0.04 2.02 2.41 2vmbB1 GLN 161 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.33 2vmbB1 GLN 161 HG3 -0.01 0.14 0.00 -0.04 2.39 2.48 2vmbB1 GLN 161 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 2vmbB1 GLN 161 HE22 -0.01 0.06 -0.11 -0.04 7.69 7.59 2vmbB1 LYS 162 H -0.03 0.56 -0.08 -0.55 8.42 8.31 2vmbB1 LYS 162 HA -0.02 0.00 0.48 -0.75 4.32 4.03 2vmbB1 LYS 162 HB2 -0.03 0.12 0.21 -0.04 1.87 2.13 2vmbB1 LYS 162 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 2vmbB1 LYS 162 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.40 2vmbB1 LYS 162 HG3 -0.01 0.12 0.10 -0.04 1.46 1.62 2vmbB1 LYS 162 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.60 2vmbB1 LYS 162 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 2vmbB1 LYS 162 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2vmbB1 LYS 162 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2vmbB1 MET 163 H -0.04 0.60 -0.04 -0.55 8.47 8.45 2vmbB1 MET 163 HA -0.02 0.02 0.44 -0.75 4.52 4.21 2vmbB1 MET 163 HB2 -0.05 0.10 0.20 -0.04 2.15 2.35 2vmbB1 MET 163 HB3 -0.03 -0.04 0.00 -0.04 2.03 1.92 2vmbB1 MET 163 HG2 -0.03 -0.04 0.05 -0.04 2.63 2.57 2vmbB1 MET 163 HG3 -0.05 0.13 0.10 -0.04 2.56 2.70 2vmbB1 MET 163 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.01 2vmbB1 ARG 164 H -0.03 0.60 -0.04 -0.55 8.46 8.43 2vmbB1 ARG 164 HA -0.02 0.03 0.52 -0.75 4.34 4.13 2vmbB1 ARG 164 HB2 -0.02 0.10 0.17 -0.04 1.90 2.10 2vmbB1 ARG 164 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.76 2vmbB1 ARG 164 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.63 2vmbB1 ARG 164 HG3 -0.04 0.10 0.11 -0.04 1.67 1.81 2vmbB1 ARG 164 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 2vmbB1 ARG 164 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 2vmbB1 SER 165 H -0.02 0.66 -0.07 -0.55 8.46 8.49 2vmbB1 SER 165 HA -0.00 -0.01 0.56 -0.75 4.49 4.28 2vmbB1 SER 165 HB2 -0.01 0.13 0.22 -0.04 3.95 4.25 2vmbB1 SER 165 HB3 -0.00 -0.05 0.03 -0.04 3.93 3.87 2vmbB1 LYS 166 H -0.01 0.58 -0.14 -0.55 8.42 8.30 2vmbB1 LYS 166 HA 0.00 0.01 0.52 -0.75 4.32 4.10 2vmbB1 LYS 166 HB2 -0.00 0.01 0.15 -0.04 1.87 1.98 2vmbB1 LYS 166 HB3 -0.01 0.16 0.21 -0.04 1.79 2.11 2vmbB1 LYS 166 HG2 -0.00 0.01 -0.13 -0.04 1.46 1.30 2vmbB1 LYS 166 HG3 0.00 -0.06 0.06 -0.04 1.46 1.42 2vmbB1 LYS 166 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 2vmbB1 LYS 166 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 2vmbB1 LYS 166 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.98 2vmbB1 LYS 166 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 2vmbB1 LEU 167 H -0.01 0.42 -0.18 -0.55 8.37 8.07 2vmbB1 LEU 167 HA 0.00 0.04 0.58 -0.75 4.35 4.22 2vmbB1 LEU 167 HB2 -0.01 0.17 0.20 -0.04 1.64 1.97 2vmbB1 LEU 167 HB3 -0.01 0.05 0.14 -0.04 1.64 1.78 2vmbB1 LEU 167 HG -0.00 -0.03 0.01 -0.04 1.64 1.58 2vmbB1 LEU 167 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 2vmbB1 LEU 167 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2vmbB1 GLN 168 H -0.00 0.70 0.01 -0.55 8.47 8.63 2vmbB1 GLN 168 HA 0.01 0.00 0.43 -0.75 4.36 4.05 2vmbB1 GLN 168 HB2 -0.00 0.16 0.21 -0.04 2.15 2.48 2vmbB1 GLN 168 HB3 0.01 0.06 0.16 -0.04 2.02 2.20 2vmbB1 GLN 168 HG2 0.01 -0.01 0.00 -0.04 2.40 2.37 2vmbB1 GLN 168 HG3 0.01 -0.02 0.09 -0.04 2.39 2.43 2vmbB1 GLN 168 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.91 2vmbB1 GLN 168 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 2vmbB1 GLN 169 H 0.01 0.60 -0.16 -0.55 8.47 8.37 2vmbB1 GLN 169 HA 0.03 0.01 0.47 -0.75 4.36 4.11 2vmbB1 GLN 169 HB2 0.01 0.08 0.19 -0.04 2.15 2.39 2vmbB1 GLN 169 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 2vmbB1 GLN 169 HG2 0.01 -0.05 0.04 -0.04 2.40 2.36 2vmbB1 GLN 169 HG3 0.01 0.06 0.10 -0.04 2.39 2.52 2vmbB1 GLN 169 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 2vmbB1 GLN 169 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 2vmbB1 ALA 170 H 0.02 0.56 -0.11 -0.55 8.40 8.33 2vmbB1 ALA 170 HA 0.03 0.01 0.46 -0.75 4.34 4.08 2vmbB1 ALA 170 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 2vmbB1 SER 171 H 0.02 0.54 -0.19 -0.55 8.46 8.29 2vmbB1 SER 171 HA 0.03 0.03 0.48 -0.75 4.49 4.27 2vmbB1 SER 171 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 2vmbB1 SER 171 HB3 -0.00 0.04 0.12 -0.04 3.93 4.05 2vmbB1 GLU 172 H 0.07 0.51 -0.06 -0.55 8.60 8.57 2vmbB1 GLU 172 HA 0.27 -0.00 0.51 -0.75 4.29 4.32 2vmbB1 GLU 172 HB2 0.10 0.09 0.20 -0.04 2.09 2.43 2vmbB1 GLU 172 HB3 0.19 -0.05 0.02 -0.04 1.99 2.11 2vmbB1 GLU 172 HG2 0.22 -0.06 0.05 -0.04 2.34 2.51 2vmbB1 GLU 172 HG3 0.10 0.07 0.12 -0.04 2.34 2.58 2vmbB1 ASN 173 H 0.09 0.64 -0.07 -0.55 8.53 8.64 2vmbB1 ASN 173 HA 0.10 -0.01 0.41 -0.75 4.76 4.51 2vmbB1 ASN 173 HB2 0.05 0.11 0.18 -0.04 2.88 3.17 2vmbB1 ASN 173 HB3 0.04 -0.05 0.00 -0.04 2.79 2.75 2vmbB1 ASN 173 HD21 0.02 -0.08 -0.05 -0.04 7.03 6.88 2vmbB1 ASN 173 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.65 2vmbB1 LEU 174 H 0.07 0.28 -0.32 -0.55 8.37 7.86 2vmbB1 LEU 174 HA 0.03 0.05 0.39 -0.75 4.35 4.07 2vmbB1 LEU 174 HB2 0.04 0.18 0.17 -0.04 1.64 1.98 2vmbB1 LEU 174 HB3 0.05 -0.01 0.11 -0.04 1.64 1.75 2vmbB1 LEU 174 HG 0.01 -0.03 -0.04 -0.04 1.64 1.54 2vmbB1 LEU 174 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2vmbB1 LEU 174 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2vmbB1 TYR 175 H 0.12 0.50 0.03 -0.55 8.29 8.38 2vmbB1 TYR 175 HA -0.13 -0.02 0.40 -0.75 4.56 4.05 2vmbB1 TYR 175 HB2 -0.19 0.04 0.17 -0.04 3.06 3.04 2vmbB1 TYR 175 HB3 -0.47 0.01 0.12 -0.04 2.98 2.60 2vmbB1 TYR 175 HD2 -0.98 0.00 -0.09 -0.04 7.15 6.04 2vmbB1 TYR 175 HE2 -0.25 -0.03 -0.01 -0.04 6.85 6.52 2vmbB1 PHE 176 H 0.19 0.39 -0.29 -0.55 8.34 8.07 2vmbB1 PHE 176 HA -0.00 0.12 0.30 -0.75 4.62 4.28 2vmbB1 PHE 176 HB2 0.07 0.20 0.09 -0.04 3.15 3.46 2vmbB1 PHE 176 HB3 0.05 -0.05 0.05 -0.04 3.06 3.06 2vmbB1 PHE 176 HD2 0.10 0.10 0.05 -0.04 7.28 7.49 2vmbB1 PHE 176 HE2 0.08 -0.03 -0.01 -0.04 7.38 7.38 2vmbB1 PHE 176 HZ 0.03 -0.04 -0.01 -0.04 7.32 7.26