============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 6 0.900 36.321 11.175 33.854 -99.200 -91.000 PHE 11 1.000 35.513 11.989 20.020 -99.200 -91.000 TYR 12 0.840 39.318 4.225 18.461 -99.200 -91.000 TYR 33 0.840 27.212 28.718 24.752 -99.200 -91.000 PHE 44 1.000 42.800 23.626 24.586 -99.200 -91.000 HIS 45 0.900 49.756 23.359 27.086 -99.200 -91.000 PHE 47 1.000 54.451 15.334 21.972 -99.200 -91.000 TYR 50 0.840 53.226 15.866 12.231 -99.200 -91.000 HIS 62 0.900 39.461 16.631 34.036 -99.200 -91.000 HIS 66 0.900 45.892 15.311 26.786 -99.200 -91.000 TRP 68 1.040 49.198 10.128 20.336 -99.200 -91.000 TRP6 68 1.020 47.968 10.528 22.305 -99.200 -91.000 TYR 71 0.840 50.004 6.498 15.605 -99.200 -91.000 TYR 73 0.840 43.430 7.843 20.713 -99.200 -91.000 PHE 79 1.000 35.264 14.831 37.284 -99.200 -91.000 TRP 88 1.040 26.485 11.402 27.723 -99.200 -91.000 TRP6 88 1.020 27.532 9.863 26.262 -99.200 -91.000 PHE 91 1.000 29.938 11.572 21.832 -99.200 -91.000 HIS 93 0.900 31.064 21.999 19.157 -99.200 -91.000 HIS 104 0.900 34.507 1.919 24.388 -99.200 -91.000 HIS 108 0.900 34.887 5.440 34.427 -99.200 -91.000 TYR 113 0.840 24.891 12.448 45.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vr7B1 LYS 2 HA -0.20 -0.03 0.19 -0.75 4.32 3.52 1vr7B1 LYS 2 HB2 -0.11 -0.01 -0.03 -0.04 1.87 1.69 1vr7B1 LYS 2 HB3 -0.07 -0.08 0.15 -0.04 1.79 1.74 1vr7B1 LYS 2 HG2 -0.01 0.02 0.06 -0.04 1.46 1.49 1vr7B1 LYS 2 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 1vr7B1 LYS 2 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1vr7B1 LYS 2 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 1vr7B1 LYS 2 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 1vr7B1 LYS 2 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 1vr7B1 SER 3 H -0.54 0.46 0.16 -0.55 8.46 7.99 1vr7B1 SER 3 HA -0.53 0.04 0.74 -0.75 4.49 3.99 1vr7B1 SER 3 HB2 -0.09 0.06 -0.39 -0.04 3.95 3.48 1vr7B1 SER 3 HB3 -0.16 -0.07 -0.33 -0.04 3.93 3.34 1vr7B1 LEU 4 H 0.01 0.51 0.32 -0.55 8.37 8.66 1vr7B1 LEU 4 HA 0.17 0.00 0.49 -0.75 4.35 4.26 1vr7B1 LEU 4 HB2 0.11 0.05 0.14 -0.04 1.64 1.90 1vr7B1 LEU 4 HB3 0.11 -0.03 0.07 -0.04 1.64 1.75 1vr7B1 LEU 4 HG 0.20 0.11 0.17 -0.04 1.64 2.08 1vr7B1 LEU 4 HD13 0.10 -0.03 0.03 -0.04 0.93 0.98 1vr7B1 LEU 4 HD23 0.18 -0.01 0.04 -0.04 0.89 1.07 1vr7B1 GLY 5 H 0.06 0.47 0.08 -0.55 8.43 8.50 1vr7B1 GLY 5 HA2 0.12 0.15 0.98 -0.51 4.01 4.75 1vr7B1 GLY 5 HA3 0.32 -0.01 0.26 -0.51 4.01 4.07 1vr7B1 ARG 6 H 0.16 0.78 0.41 -0.55 8.46 9.25 1vr7B1 ARG 6 HA 0.04 0.23 0.99 -0.75 4.34 4.84 1vr7B1 ARG 6 HB2 0.07 -0.03 0.16 -0.04 1.90 2.06 1vr7B1 ARG 6 HB3 0.06 -0.02 0.05 -0.04 1.80 1.86 1vr7B1 ARG 6 HG2 0.05 0.03 -0.06 -0.04 1.67 1.64 1vr7B1 ARG 6 HG3 0.06 -0.03 -0.17 -0.04 1.67 1.49 1vr7B1 ARG 6 HD2 0.07 0.04 -0.04 -0.04 3.22 3.25 1vr7B1 ARG 6 HD3 0.09 0.03 0.02 -0.04 3.22 3.32 1vr7B1 HIS 7 H 0.04 0.64 0.28 -0.55 8.41 8.82 1vr7B1 HIS 7 HA -0.06 0.29 1.10 -0.75 4.63 5.20 1vr7B1 HIS 7 HB2 -0.61 -0.03 -0.24 -0.04 3.26 2.35 1vr7B1 HIS 7 HB3 -0.17 -0.04 0.03 -0.04 3.20 2.97 1vr7B1 HIS 7 HD2 -0.04 0.11 -0.35 -0.04 6.97 6.64 1vr7B1 HIS 7 HE1 -0.00 0.01 -0.10 -0.04 7.75 7.62 1vr7B1 LEU 8 H 0.03 0.69 0.32 -0.55 8.37 8.86 1vr7B1 LEU 8 HA -0.24 0.29 0.91 -0.75 4.35 4.55 1vr7B1 LEU 8 HB2 -0.25 -0.07 0.14 -0.04 1.64 1.42 1vr7B1 LEU 8 HB3 -0.48 0.03 -0.08 -0.04 1.64 1.07 1vr7B1 LEU 8 HG -0.41 0.06 -0.00 -0.04 1.64 1.24 1vr7B1 LEU 8 HD13 -1.55 -0.01 -0.20 -0.04 0.93 -0.87 1vr7B1 LEU 8 HD23 -0.50 -0.01 -0.19 -0.04 0.89 0.16 1vr7B1 VAL 9 H -0.22 0.68 0.36 -0.55 8.24 8.52 1vr7B1 VAL 9 HA -0.00 0.18 0.96 -0.75 4.13 4.51 1vr7B1 VAL 9 HB -0.13 -0.04 0.22 -0.04 2.12 2.13 1vr7B1 VAL 9 HG13 0.04 0.00 -0.08 -0.04 0.97 0.90 1vr7B1 VAL 9 HG23 -0.24 0.00 -0.10 -0.04 0.95 0.57 1vr7B1 ALA 10 H 0.01 0.83 0.37 -0.55 8.40 9.06 1vr7B1 ALA 10 HA 0.09 0.31 1.18 -0.75 4.34 5.16 1vr7B1 ALA 10 HB3 0.12 -0.02 -0.08 -0.04 1.41 1.39 1vr7B1 GLU 11 H 0.19 0.71 0.42 -0.55 8.60 9.38 1vr7B1 GLU 11 HA 0.02 0.18 0.98 -0.75 4.29 4.72 1vr7B1 GLU 11 HB2 0.09 -0.09 0.23 -0.04 2.09 2.29 1vr7B1 GLU 11 HB3 -0.22 0.02 0.04 -0.04 1.99 1.80 1vr7B1 GLU 11 HG2 0.17 -0.01 -0.08 -0.04 2.34 2.38 1vr7B1 GLU 11 HG3 0.13 -0.01 -0.01 -0.04 2.34 2.41 1vr7B1 PHE 12 H -0.13 0.66 0.35 -0.55 8.34 8.67 1vr7B1 PHE 12 HA -0.06 0.21 1.12 -0.75 4.62 5.14 1vr7B1 PHE 12 HB2 -0.14 -0.02 0.21 -0.04 3.15 3.16 1vr7B1 PHE 12 HB3 -0.04 0.03 -0.02 -0.04 3.06 2.99 1vr7B1 PHE 12 HD2 0.00 -0.01 -0.38 -0.04 7.28 6.85 1vr7B1 PHE 12 HE2 0.12 0.00 -0.39 -0.04 7.38 7.07 1vr7B1 PHE 12 HZ -0.16 0.04 -0.10 -0.04 7.32 7.07 1vr7B1 TYR 13 H 0.15 0.74 0.37 -0.55 8.29 8.99 1vr7B1 TYR 13 HA 0.24 0.18 0.98 -0.75 4.56 5.20 1vr7B1 TYR 13 HB2 0.10 0.01 0.04 -0.04 3.06 3.16 1vr7B1 TYR 13 HB3 0.11 0.00 0.04 -0.04 2.98 3.10 1vr7B1 TYR 13 HD2 0.14 0.04 -0.19 -0.04 7.15 7.10 1vr7B1 TYR 13 HE2 0.03 -0.01 -0.12 -0.04 6.85 6.71 1vr7B1 GLU 14 H 0.27 0.21 0.21 -0.55 8.60 8.74 1vr7B1 GLU 14 HA 0.13 0.05 0.41 -0.75 4.29 4.13 1vr7B1 GLU 14 HB2 0.10 -0.05 0.09 -0.04 2.09 2.19 1vr7B1 GLU 14 HB3 0.08 0.04 0.22 -0.04 1.99 2.29 1vr7B1 GLU 14 HG2 0.09 0.04 0.06 -0.04 2.34 2.48 1vr7B1 GLU 14 HG3 0.13 -0.07 -0.06 -0.04 2.34 2.30 1vr7B1 CYS 15 H 0.15 0.47 0.02 -0.55 8.50 8.59 1vr7B1 CYS 15 HA 0.07 0.26 0.28 -0.75 4.58 4.43 1vr7B1 CYS 15 HB2 0.11 -0.13 -0.29 -0.04 2.97 2.63 1vr7B1 CYS 15 HB3 0.09 0.11 -0.04 -0.04 2.97 3.09 1vr7B1 ASP 16 H 0.04 0.76 0.20 -0.55 8.40 8.85 1vr7B1 ASP 16 HA 0.03 0.05 0.59 -0.75 4.63 4.54 1vr7B1 ASP 16 HB2 0.02 0.15 0.09 -0.04 2.71 2.93 1vr7B1 ASP 16 HB3 0.02 0.05 0.18 -0.04 2.70 2.90 1vr7B1 ARG 17 H 0.03 0.23 0.21 -0.55 8.46 8.38 1vr7B1 ARG 17 HA 0.04 0.03 0.26 -0.75 4.34 3.93 1vr7B1 ARG 17 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.93 1vr7B1 ARG 17 HB3 -0.03 -0.01 0.06 -0.04 1.80 1.79 1vr7B1 ARG 17 HG2 0.06 -0.02 0.13 -0.04 1.67 1.80 1vr7B1 ARG 17 HG3 0.05 0.16 0.11 -0.04 1.67 1.95 1vr7B1 ARG 17 HD2 0.02 -0.04 0.04 -0.04 3.22 3.19 1vr7B1 ARG 17 HD3 -0.01 0.04 0.03 -0.04 3.22 3.24 1vr7B1 GLU 18 H 0.01 0.09 -0.14 -0.55 8.60 8.01 1vr7B1 GLU 18 HA 0.01 0.13 0.55 -0.75 4.29 4.22 1vr7B1 GLU 18 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 1vr7B1 GLU 18 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 1vr7B1 GLU 18 HG2 0.00 0.05 0.01 -0.04 2.34 2.35 1vr7B1 GLU 18 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1vr7B1 VAL 19 H 0.02 0.11 -0.24 -0.55 8.24 7.57 1vr7B1 VAL 19 HA 0.01 0.02 0.38 -0.75 4.13 3.79 1vr7B1 VAL 19 HB 0.02 0.16 0.13 -0.04 2.12 2.40 1vr7B1 VAL 19 HG13 0.01 0.03 -0.17 -0.04 0.97 0.81 1vr7B1 VAL 19 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1vr7B1 LEU 20 H 0.04 0.42 -0.25 -0.55 8.37 8.03 1vr7B1 LEU 20 HA 0.04 0.05 0.20 -0.75 4.35 3.89 1vr7B1 LEU 20 HB2 0.06 0.06 -0.00 -0.04 1.64 1.72 1vr7B1 LEU 20 HB3 0.08 -0.12 -0.10 -0.04 1.64 1.46 1vr7B1 LEU 20 HG 0.07 0.25 -0.24 -0.04 1.64 1.68 1vr7B1 LEU 20 HD13 0.14 0.01 -0.42 -0.04 0.93 0.60 1vr7B1 LEU 20 HD23 0.07 -0.01 -0.20 -0.04 0.89 0.71 1vr7B1 ASP 21 H 0.03 0.40 -0.57 -0.55 8.40 7.72 1vr7B1 ASP 21 HA 0.07 0.05 0.77 -0.75 4.63 4.77 1vr7B1 ASP 21 HB2 0.05 -0.00 0.08 -0.04 2.71 2.79 1vr7B1 ASP 21 HB3 0.06 0.07 0.10 -0.04 2.70 2.89 1vr7B1 ASN 22 H 0.03 0.55 -0.38 -0.55 8.53 8.18 1vr7B1 ASN 22 HA 0.02 0.11 0.82 -0.75 4.76 4.96 1vr7B1 ASN 22 HB2 0.01 0.17 0.03 -0.04 2.88 3.05 1vr7B1 ASN 22 HB3 0.00 0.07 0.23 -0.04 2.79 3.06 1vr7B1 ASN 22 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 1vr7B1 ASN 22 HD22 0.00 0.07 -0.03 -0.04 7.74 7.74 1vr7B1 VAL 23 H 0.02 0.27 0.09 -0.55 8.24 8.07 1vr7B1 VAL 23 HA 0.04 0.10 0.21 -0.75 4.13 3.72 1vr7B1 VAL 23 HB 0.04 0.09 0.03 -0.04 2.12 2.24 1vr7B1 VAL 23 HG13 0.00 0.01 -0.00 -0.04 0.97 0.94 1vr7B1 VAL 23 HG23 0.07 0.01 -0.20 -0.04 0.95 0.78 1vr7B1 GLN 24 H -0.02 0.08 -0.14 -0.55 8.47 7.84 1vr7B1 GLN 24 HA -0.09 0.11 0.46 -0.75 4.36 4.08 1vr7B1 GLN 24 HB2 -0.03 -0.03 0.04 -0.04 2.15 2.09 1vr7B1 GLN 24 HB3 -0.05 0.06 -0.00 -0.04 2.02 1.99 1vr7B1 GLN 24 HG2 -0.03 0.06 0.01 -0.04 2.40 2.41 1vr7B1 GLN 24 HG3 -0.04 0.02 -0.02 -0.04 2.39 2.31 1vr7B1 GLN 24 HE21 -0.00 0.03 0.04 -0.04 6.97 7.00 1vr7B1 GLN 24 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 1vr7B1 LEU 25 H -0.04 0.07 -0.22 -0.55 8.37 7.64 1vr7B1 LEU 25 HA -0.05 0.07 0.41 -0.75 4.35 4.03 1vr7B1 LEU 25 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.60 1vr7B1 LEU 25 HB3 -0.02 0.13 0.10 -0.04 1.64 1.81 1vr7B1 LEU 25 HG -0.01 0.03 -0.19 -0.04 1.64 1.43 1vr7B1 LEU 25 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.88 1vr7B1 LEU 25 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1vr7B1 ILE 26 H -0.05 0.59 -0.17 -0.55 8.25 8.07 1vr7B1 ILE 26 HA -0.03 0.01 0.31 -0.75 4.18 3.71 1vr7B1 ILE 26 HB -0.00 0.07 0.04 -0.04 1.89 1.96 1vr7B1 ILE 26 HG12 0.01 0.19 0.02 -0.04 1.49 1.67 1vr7B1 ILE 26 HG13 0.04 -0.02 -0.11 -0.04 1.21 1.08 1vr7B1 ILE 26 HG23 0.12 -0.02 -0.22 -0.04 0.93 0.77 1vr7B1 ILE 26 HD13 0.02 -0.04 -0.18 -0.04 0.88 0.64 1vr7B1 GLU 27 H -0.30 0.39 -0.32 -0.55 8.60 7.83 1vr7B1 GLU 27 HA -1.40 0.01 0.29 -0.75 4.29 2.43 1vr7B1 GLU 27 HB2 -0.99 -0.05 0.06 -0.04 2.09 1.06 1vr7B1 GLU 27 HB3 -0.38 0.07 0.14 -0.04 1.99 1.78 1vr7B1 GLU 27 HG2 -0.31 0.02 -0.25 -0.04 2.34 1.76 1vr7B1 GLU 27 HG3 -0.71 -0.01 -0.03 -0.04 2.34 1.55 1vr7B1 GLN 28 H -0.19 0.43 -0.19 -0.55 8.47 7.98 1vr7B1 GLN 28 HA -0.12 -0.01 0.46 -0.75 4.36 3.94 1vr7B1 GLN 28 HB2 -0.07 0.08 0.17 -0.04 2.15 2.29 1vr7B1 GLN 28 HB3 -0.05 -0.07 -0.04 -0.04 2.02 1.82 1vr7B1 GLN 28 HG2 -0.08 -0.04 0.02 -0.04 2.40 2.26 1vr7B1 GLN 28 HG3 -0.09 0.17 0.05 -0.04 2.39 2.47 1vr7B1 GLN 28 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 1vr7B1 GLN 28 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 1vr7B1 GLU 29 H -0.06 0.63 -0.20 -0.55 8.60 8.43 1vr7B1 GLU 29 HA 0.15 -0.02 0.23 -0.75 4.29 3.90 1vr7B1 GLU 29 HB2 0.03 0.09 0.09 -0.04 2.09 2.25 1vr7B1 GLU 29 HB3 0.12 -0.09 0.04 -0.04 1.99 2.03 1vr7B1 GLU 29 HG2 0.01 0.18 0.03 -0.04 2.34 2.52 1vr7B1 GLU 29 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.19 1vr7B1 LYS 31 HA 0.01 -0.15 0.31 -0.75 4.32 3.73 1vr7B1 LYS 31 HB2 -0.07 0.16 0.13 -0.04 1.87 2.04 1vr7B1 LYS 31 HB3 -0.03 -0.08 -0.00 -0.04 1.79 1.63 1vr7B1 LYS 31 HG2 0.00 -0.11 0.04 -0.04 1.46 1.36 1vr7B1 LYS 31 HG3 -0.08 0.17 0.10 -0.04 1.46 1.60 1vr7B1 GLN 32 H -0.06 0.61 -0.79 -0.55 8.47 7.68 1vr7B1 GLN 32 HA -0.07 0.00 0.50 -0.75 4.36 4.04 1vr7B1 GLN 32 HB2 -0.10 0.08 0.06 -0.04 2.15 2.15 1vr7B1 GLN 32 HB3 -0.34 0.09 0.07 -0.04 2.02 1.80 1vr7B1 GLN 32 HG2 -0.11 -0.01 -0.04 -0.04 2.40 2.21 1vr7B1 GLN 32 HG3 -0.51 -0.05 -0.11 -0.04 2.39 1.67 1vr7B1 GLN 32 HE21 -0.09 0.01 -0.01 -0.04 6.97 6.83 1vr7B1 GLN 32 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.67 1vr7B1 ALA 33 H -0.10 0.80 0.36 -0.55 8.40 8.92 1vr7B1 ALA 33 HA -0.11 0.02 0.54 -0.75 4.34 4.05 1vr7B1 ALA 33 HB3 0.09 -0.01 0.03 -0.04 1.41 1.48 1vr7B1 ALA 34 H 0.01 0.21 -0.30 -0.55 8.40 7.78 1vr7B1 ALA 34 HA 0.01 -0.05 0.40 -0.75 4.34 3.95 1vr7B1 ALA 34 HB3 0.03 0.05 -0.02 -0.04 1.41 1.42 1vr7B1 TYR 35 H 0.10 0.56 -0.15 -0.55 8.29 8.25 1vr7B1 TYR 35 HA -0.03 0.07 0.42 -0.75 4.56 4.27 1vr7B1 TYR 35 HB2 -0.05 0.01 0.12 -0.04 3.06 3.10 1vr7B1 TYR 35 HB3 -0.08 0.12 0.22 -0.04 2.98 3.19 1vr7B1 TYR 35 HD2 -0.04 0.02 -0.05 -0.04 7.15 7.04 1vr7B1 TYR 35 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.74 1vr7B1 GLU 36 H 0.02 0.64 -0.14 -0.55 8.60 8.58 1vr7B1 GLU 36 HA -0.11 0.01 0.35 -0.75 4.29 3.79 1vr7B1 GLU 36 HB2 0.01 0.08 0.01 -0.04 2.09 2.15 1vr7B1 GLU 36 HB3 0.04 -0.08 -0.00 -0.04 1.99 1.91 1vr7B1 GLU 36 HG2 -0.04 0.27 0.07 -0.04 2.34 2.60 1vr7B1 GLU 36 HG3 -0.04 -0.07 -0.01 -0.04 2.34 2.18 1vr7B1 SER 37 H -0.02 0.40 -0.34 -0.55 8.46 7.95 1vr7B1 SER 37 HA 0.02 0.04 0.51 -0.75 4.49 4.30 1vr7B1 SER 37 HB2 0.02 -0.13 -0.11 -0.04 3.95 3.69 1vr7B1 SER 37 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 1vr7B1 GLY 38 H -0.14 0.50 -0.28 -0.55 8.43 7.98 1vr7B1 GLY 38 HA2 -0.14 0.03 0.36 -0.51 4.01 3.74 1vr7B1 GLY 38 HA3 -0.06 0.23 0.90 -0.51 4.01 4.57 1vr7B1 ALA 39 H -0.04 0.21 -0.08 -0.55 8.40 7.94 1vr7B1 ALA 39 HA -0.02 0.06 0.36 -0.75 4.34 3.99 1vr7B1 ALA 39 HB3 -0.02 -0.03 -0.03 -0.04 1.41 1.29 1vr7B1 THR 40 H -0.01 0.03 0.18 -0.55 8.28 7.92 1vr7B1 THR 40 HA 0.01 0.23 0.89 -0.75 4.39 4.77 1vr7B1 THR 40 HB -0.01 -0.12 0.14 -0.04 4.32 4.29 1vr7B1 THR 40 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 1vr7B1 ILE 41 H 0.02 0.19 0.07 -0.55 8.25 7.98 1vr7B1 ILE 41 HA 0.01 0.12 0.65 -0.75 4.18 4.20 1vr7B1 ILE 41 HB 0.02 0.00 0.08 -0.04 1.89 1.95 1vr7B1 ILE 41 HG12 0.03 -0.03 -0.15 -0.04 1.49 1.29 1vr7B1 ILE 41 HG13 0.03 0.01 -0.11 -0.04 1.21 1.10 1vr7B1 ILE 41 HG23 0.03 0.02 -0.23 -0.04 0.93 0.70 1vr7B1 ILE 41 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 1vr7B1 VAL 42 H 0.00 0.69 0.41 -0.55 8.24 8.79 1vr7B1 VAL 42 HA 0.00 0.11 0.79 -0.75 4.13 4.28 1vr7B1 VAL 42 HB -0.00 0.02 0.00 -0.04 2.12 2.10 1vr7B1 VAL 42 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 1vr7B1 VAL 42 HG23 -0.01 0.00 -0.21 -0.04 0.95 0.69 1vr7B1 THR 43 H 0.01 0.41 0.34 -0.55 8.28 8.50 1vr7B1 THR 43 HA 0.02 0.13 0.49 -0.75 4.39 4.27 1vr7B1 THR 43 HB 0.01 0.12 -0.18 -0.04 4.32 4.22 1vr7B1 THR 43 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 1vr7B1 SER 44 H 0.04 0.31 0.24 -0.55 8.46 8.51 1vr7B1 SER 44 HA 0.06 0.26 0.92 -0.75 4.49 4.98 1vr7B1 SER 44 HB2 0.37 0.00 0.13 -0.04 3.95 4.41 1vr7B1 SER 44 HB3 0.12 0.00 -0.05 -0.04 3.93 3.96 1vr7B1 THR 45 H -0.07 0.61 0.32 -0.55 8.28 8.60 1vr7B1 THR 45 HA 0.01 0.10 0.80 -0.75 4.39 4.54 1vr7B1 THR 45 HB 0.02 0.08 -0.10 -0.04 4.32 4.27 1vr7B1 THR 45 HG23 0.04 -0.02 0.02 -0.04 1.22 1.23 1vr7B1 PHE 46 H -0.08 0.24 0.21 -0.55 8.34 8.16 1vr7B1 PHE 46 HA -0.13 0.33 1.14 -0.75 4.62 5.20 1vr7B1 PHE 46 HB2 -0.12 -0.03 0.08 -0.04 3.15 3.04 1vr7B1 PHE 46 HB3 -0.09 0.03 0.02 -0.04 3.06 2.97 1vr7B1 PHE 46 HD2 -0.07 -0.04 -0.25 -0.04 7.28 6.88 1vr7B1 PHE 46 HE2 -0.05 0.01 -0.20 -0.04 7.38 7.10 1vr7B1 PHE 46 HZ -0.04 0.03 -0.22 -0.04 7.32 7.05 1vr7B1 HIS 47 H 0.10 0.70 0.42 -0.55 8.41 9.08 1vr7B1 HIS 47 HA 0.05 0.09 0.83 -0.75 4.63 4.85 1vr7B1 HIS 47 HB2 0.03 -0.02 -0.02 -0.04 3.26 3.20 1vr7B1 HIS 47 HB3 0.03 0.04 0.05 -0.04 3.20 3.28 1vr7B1 HIS 47 HD2 0.01 0.01 -0.06 -0.04 6.97 6.89 1vr7B1 HIS 47 HE1 -0.09 0.04 -0.24 -0.04 7.75 7.41 1vr7B1 ARG 48 H 0.10 0.17 0.18 -0.55 8.46 8.35 1vr7B1 ARG 48 HA 0.08 0.17 0.79 -0.75 4.34 4.62 1vr7B1 ARG 48 HB2 0.04 -0.10 0.14 -0.04 1.90 1.94 1vr7B1 ARG 48 HB3 0.03 -0.04 0.17 -0.04 1.80 1.92 1vr7B1 ARG 48 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.55 1vr7B1 ARG 48 HG3 0.01 0.22 0.03 -0.04 1.67 1.89 1vr7B1 ARG 48 HD2 0.03 -0.08 0.08 -0.04 3.22 3.20 1vr7B1 ARG 48 HD3 0.01 -0.06 0.05 -0.04 3.22 3.19 1vr7B1 PHE 49 H 0.16 0.88 0.19 -0.55 8.34 9.02 1vr7B1 PHE 49 HA -0.04 0.05 0.70 -0.75 4.62 4.58 1vr7B1 PHE 49 HB2 -0.09 -0.06 -0.10 -0.04 3.15 2.86 1vr7B1 PHE 49 HB3 -0.12 0.01 -0.06 -0.04 3.06 2.85 1vr7B1 PHE 49 HD2 -0.09 0.12 -0.01 -0.04 7.28 7.26 1vr7B1 PHE 49 HE2 -0.03 -0.05 0.00 -0.04 7.38 7.27 1vr7B1 PHE 49 HZ 0.00 -0.04 0.02 -0.04 7.32 7.26 1vr7B1 LEU 50 H -0.88 0.19 0.10 -0.55 8.37 7.24 1vr7B1 LEU 50 HA -0.26 0.27 0.80 -0.75 4.35 4.40 1vr7B1 LEU 50 HB2 -0.30 -0.02 0.02 -0.04 1.64 1.30 1vr7B1 LEU 50 HB3 -0.22 0.01 0.05 -0.04 1.64 1.44 1vr7B1 LEU 50 HG -0.19 -0.02 -0.17 -0.04 1.64 1.21 1vr7B1 LEU 50 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 1vr7B1 LEU 50 HD23 -0.10 0.06 -0.28 -0.04 0.89 0.53 1vr7B1 PRO 51 HA -0.33 0.06 0.41 -0.51 4.44 4.07 1vr7B1 PRO 51 HB2 -0.92 0.03 -0.04 -0.04 2.28 1.30 1vr7B1 PRO 51 HB3 -0.31 0.02 0.11 -0.04 2.02 1.79 1vr7B1 PRO 51 HG2 -0.13 -0.00 0.09 -0.04 2.03 1.94 1vr7B1 PRO 51 HG3 -0.11 0.03 0.09 -0.04 2.03 2.01 1vr7B1 PRO 51 HD2 -0.08 0.11 0.22 -0.04 3.68 3.89 1vr7B1 PRO 51 HD3 -0.16 0.09 0.32 -0.04 3.65 3.87 1vr7B1 TYR 52 H -0.05 0.26 -0.00 -0.55 8.29 7.95 1vr7B1 TYR 52 HA 0.01 0.24 0.99 -0.75 4.56 5.05 1vr7B1 TYR 52 HB2 0.03 -0.07 -0.02 -0.04 3.06 2.95 1vr7B1 TYR 52 HB3 0.02 -0.04 0.05 -0.04 2.98 2.98 1vr7B1 TYR 52 HD2 0.01 0.01 0.03 -0.04 7.15 7.16 1vr7B1 TYR 52 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 1vr7B1 GLY 53 H 0.16 0.14 0.14 -0.55 8.43 8.33 1vr7B1 GLY 53 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 1vr7B1 GLY 53 HA3 0.02 0.26 0.90 -0.51 4.01 4.68 1vr7B1 VAL 54 H -0.03 0.21 0.31 -0.55 8.24 8.17 1vr7B1 VAL 54 HA 0.07 0.29 1.12 -0.75 4.13 4.86 1vr7B1 VAL 54 HB 0.04 0.05 0.14 -0.04 2.12 2.30 1vr7B1 VAL 54 HG13 0.13 0.00 -0.16 -0.04 0.97 0.90 1vr7B1 VAL 54 HG23 0.06 -0.03 -0.32 -0.04 0.95 0.62 1vr7B1 SER 55 H 0.08 0.66 0.40 -0.55 8.46 9.06 1vr7B1 SER 55 HA -0.11 0.32 1.20 -0.75 4.49 5.14 1vr7B1 SER 55 HB2 0.09 -0.04 0.09 -0.04 3.95 4.04 1vr7B1 SER 55 HB3 0.16 0.01 0.03 -0.04 3.93 4.09 1vr7B1 GLY 56 H -0.49 0.61 0.44 -0.55 8.43 8.44 1vr7B1 GLY 56 HA2 -0.76 0.31 1.03 -0.51 4.01 4.08 1vr7B1 GLY 56 HA3 -1.78 -0.01 0.34 -0.51 4.01 2.05 1vr7B1 VAL 57 H -0.63 0.63 0.40 -0.55 8.24 8.08 1vr7B1 VAL 57 HA -0.20 0.26 1.08 -0.75 4.13 4.51 1vr7B1 VAL 57 HB -0.10 -0.04 0.07 -0.04 2.12 2.01 1vr7B1 VAL 57 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.65 1vr7B1 VAL 57 HG23 -0.11 -0.00 -0.15 -0.04 0.95 0.65 1vr7B1 VAL 58 H -0.02 0.89 0.37 -0.55 8.24 8.94 1vr7B1 VAL 58 HA 0.06 0.20 1.10 -0.75 4.13 4.74 1vr7B1 VAL 58 HB 0.06 -0.12 0.24 -0.04 2.12 2.26 1vr7B1 VAL 58 HG13 0.05 -0.00 -0.09 -0.04 0.97 0.89 1vr7B1 VAL 58 HG23 0.22 0.01 -0.07 -0.04 0.95 1.07 1vr7B1 VAL 59 H 0.02 0.51 0.26 -0.55 8.24 8.47 1vr7B1 VAL 59 HA 0.02 0.13 0.99 -0.75 4.13 4.52 1vr7B1 VAL 59 HB 0.00 -0.13 0.22 -0.04 2.12 2.17 1vr7B1 VAL 59 HG13 -0.01 0.06 0.00 -0.04 0.97 0.98 1vr7B1 VAL 59 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.85 1vr7B1 ILE 60 H -0.04 0.53 0.31 -0.55 8.25 8.50 1vr7B1 ILE 60 HA -0.02 0.30 0.87 -0.75 4.18 4.58 1vr7B1 ILE 60 HB -0.04 -0.10 0.18 -0.04 1.89 1.88 1vr7B1 ILE 60 HG12 -0.08 0.06 -0.29 -0.04 1.49 1.14 1vr7B1 ILE 60 HG13 -0.12 -0.23 -0.15 -0.04 1.21 0.67 1vr7B1 ILE 60 HG23 -0.01 0.02 -0.31 -0.04 0.93 0.59 1vr7B1 ILE 60 HD13 -0.08 0.05 -0.03 -0.04 0.88 0.78 1vr7B1 SER 61 H -0.04 0.13 0.20 -0.55 8.46 8.19 1vr7B1 SER 61 HA -0.03 0.10 0.25 -0.75 4.49 4.06 1vr7B1 SER 61 HB2 -0.04 -0.07 0.18 -0.04 3.95 3.97 1vr7B1 SER 61 HB3 -0.03 0.04 0.05 -0.04 3.93 3.95 1vr7B1 GLU 62 H -0.12 -0.07 -0.14 -0.55 8.60 7.72 1vr7B1 GLU 62 HA -0.08 0.25 0.92 -0.75 4.29 4.63 1vr7B1 GLU 62 HB2 -0.12 -0.06 -0.06 -0.04 2.09 1.81 1vr7B1 GLU 62 HB3 -0.08 -0.00 0.12 -0.04 1.99 1.98 1vr7B1 GLU 62 HG2 -0.03 0.15 -0.18 -0.04 2.34 2.23 1vr7B1 GLU 62 HG3 -0.04 -0.09 -0.26 -0.04 2.34 1.92 1vr7B1 SER 63 H -0.18 0.14 -0.14 -0.55 8.46 7.73 1vr7B1 SER 63 HA -0.43 0.10 0.44 -0.75 4.49 3.85 1vr7B1 SER 63 HB2 -1.86 -0.02 0.10 -0.04 3.95 2.13 1vr7B1 SER 63 HB3 -1.16 0.16 -0.23 -0.04 3.93 2.66 1vr7B1 HIS 64 H -0.60 0.41 0.32 -0.55 8.41 8.00 1vr7B1 HIS 64 HA -0.09 0.18 1.14 -0.75 4.63 5.10 1vr7B1 HIS 64 HB2 -0.05 0.08 -0.03 -0.04 3.26 3.22 1vr7B1 HIS 64 HB3 -0.08 0.03 -0.30 -0.04 3.20 2.81 1vr7B1 HIS 64 HD2 -0.04 0.02 -0.15 -0.04 6.97 6.76 1vr7B1 HIS 64 HE1 0.03 -0.01 -0.10 -0.04 7.75 7.62 1vr7B1 LEU 65 H 0.08 0.71 0.43 -0.55 8.37 9.04 1vr7B1 LEU 65 HA 0.07 0.27 1.02 -0.75 4.35 4.95 1vr7B1 LEU 65 HB2 0.05 -0.04 0.14 -0.04 1.64 1.75 1vr7B1 LEU 65 HB3 0.03 0.06 0.10 -0.04 1.64 1.79 1vr7B1 LEU 65 HG 0.01 -0.02 -0.10 -0.04 1.64 1.49 1vr7B1 LEU 65 HD13 0.03 0.00 -0.11 -0.04 0.93 0.81 1vr7B1 LEU 65 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 1vr7B1 THR 66 H 0.07 0.61 0.43 -0.55 8.28 8.84 1vr7B1 THR 66 HA -0.12 0.29 1.15 -0.75 4.39 4.96 1vr7B1 THR 66 HB -0.13 0.09 0.15 -0.04 4.32 4.38 1vr7B1 THR 66 HG23 -0.07 -0.03 -0.16 -0.04 1.22 0.92 1vr7B1 ILE 67 H -0.41 0.60 0.40 -0.55 8.25 8.29 1vr7B1 ILE 67 HA -0.17 0.30 0.85 -0.75 4.18 4.40 1vr7B1 ILE 67 HB -0.09 0.03 -0.12 -0.04 1.89 1.66 1vr7B1 ILE 67 HG12 -0.08 -0.01 -0.30 -0.04 1.49 1.06 1vr7B1 ILE 67 HG13 -0.14 0.01 -0.09 -0.04 1.21 0.95 1vr7B1 ILE 67 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1vr7B1 ILE 67 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 1vr7B1 HIS 68 H -0.03 0.53 0.32 -0.55 8.41 8.68 1vr7B1 HIS 68 HA -0.13 0.26 1.08 -0.75 4.63 5.08 1vr7B1 HIS 68 HB2 0.22 -0.06 0.18 -0.04 3.26 3.56 1vr7B1 HIS 68 HB3 -0.28 0.03 0.10 -0.04 3.20 3.02 1vr7B1 HIS 68 HD2 0.04 0.02 -0.13 -0.04 6.97 6.85 1vr7B1 HIS 68 HE1 -0.11 -0.01 -0.04 -0.04 7.75 7.54 1vr7B1 THR 69 H -0.15 0.65 0.40 -0.55 8.28 8.64 1vr7B1 THR 69 HA 0.18 0.22 1.24 -0.75 4.39 5.28 1vr7B1 THR 69 HB 0.08 -0.02 0.07 -0.04 4.32 4.41 1vr7B1 THR 69 HG23 0.00 0.04 -0.07 -0.04 1.22 1.16 1vr7B1 TRP 70 H 0.48 0.80 0.25 -0.55 7.97 8.95 1vr7B1 TRP 70 HA 0.15 0.21 0.78 -0.75 4.62 5.00 1vr7B1 TRP 70 HB2 0.42 0.03 0.17 -0.04 3.23 3.81 1vr7B1 TRP 70 HB3 0.34 -0.10 0.09 -0.04 3.23 3.52 1vr7B1 TRP 70 HD1 0.29 -0.03 -0.01 -0.04 7.22 7.43 1vr7B1 TRP 70 HE1 0.08 0.01 -0.03 -0.04 10.20 10.22 1vr7B1 TRP 70 HE3 0.21 0.04 -0.25 -0.04 7.59 7.55 1vr7B1 TRP 70 HZ2 -0.03 0.00 -0.06 -0.04 7.44 7.31 1vr7B1 TRP 70 HZ3 0.17 0.03 -0.07 -0.04 7.13 7.22 1vr7B1 TRP 70 HH2 0.02 -0.01 -0.06 -0.04 7.19 7.10 1vr7B1 PRO 71 HA 0.09 0.05 0.34 -0.51 4.44 4.41 1vr7B1 PRO 71 HB2 -0.09 0.04 -0.01 -0.04 2.28 2.17 1vr7B1 PRO 71 HB3 -0.01 0.20 0.04 -0.04 2.02 2.22 1vr7B1 PRO 71 HG2 0.12 -0.03 -0.04 -0.04 2.03 2.04 1vr7B1 PRO 71 HG3 0.07 0.11 -0.39 -0.04 2.03 1.78 1vr7B1 PRO 71 HD2 0.12 0.15 -0.09 -0.04 3.68 3.82 1vr7B1 PRO 71 HD3 0.06 0.20 -0.42 -0.04 3.65 3.45 1vr7B1 GLU 72 H -0.02 0.14 -0.25 -0.55 8.60 7.93 1vr7B1 GLU 72 HA -0.17 0.10 0.40 -0.75 4.29 3.86 1vr7B1 GLU 72 HB2 -0.30 0.04 0.08 -0.04 2.09 1.87 1vr7B1 GLU 72 HB3 -0.15 -0.01 0.06 -0.04 1.99 1.85 1vr7B1 GLU 72 HG2 -1.34 0.05 -0.28 -0.04 2.34 0.73 1vr7B1 GLU 72 HG3 -0.54 0.03 -0.07 -0.04 2.34 1.73 1vr7B1 TYR 73 H 0.16 0.38 -0.44 -0.55 8.29 7.84 1vr7B1 TYR 73 HA 0.10 0.24 0.95 -0.75 4.56 5.10 1vr7B1 TYR 73 HB2 0.23 -0.00 0.06 -0.04 3.06 3.31 1vr7B1 TYR 73 HB3 0.10 -0.01 0.14 -0.04 2.98 3.18 1vr7B1 TYR 73 HD2 0.12 0.03 -0.00 -0.04 7.15 7.26 1vr7B1 TYR 73 HE2 0.12 0.01 -0.04 -0.04 6.85 6.91 1vr7B1 GLY 74 H 0.18 0.33 -0.06 -0.55 8.43 8.33 1vr7B1 GLY 74 HA2 0.15 0.06 0.28 -0.51 4.01 3.99 1vr7B1 GLY 74 HA3 0.18 0.05 0.53 -0.51 4.01 4.26 1vr7B1 TYR 75 H 0.41 0.30 -0.09 -0.55 8.29 8.36 1vr7B1 TYR 75 HA 0.16 0.41 0.86 -0.75 4.56 5.23 1vr7B1 TYR 75 HB2 0.18 0.06 -0.07 -0.04 3.06 3.19 1vr7B1 TYR 75 HB3 0.23 -0.08 0.02 -0.04 2.98 3.11 1vr7B1 TYR 75 HD2 -0.13 -0.00 -0.11 -0.04 7.15 6.86 1vr7B1 TYR 75 HE2 -0.39 -0.04 -0.07 -0.04 6.85 6.30 1vr7B1 ALA 76 H -0.38 0.63 0.38 -0.55 8.40 8.48 1vr7B1 ALA 76 HA -0.15 0.21 0.90 -0.75 4.34 4.55 1vr7B1 ALA 76 HB3 -0.12 -0.01 -0.05 -0.04 1.41 1.19 1vr7B1 ALA 77 H -0.02 0.68 0.34 -0.55 8.40 8.85 1vr7B1 ALA 77 HA -0.11 0.20 0.98 -0.75 4.34 4.66 1vr7B1 ALA 77 HB3 0.29 -0.01 0.12 -0.04 1.41 1.77 1vr7B1 ILE 78 H -0.13 0.72 0.36 -0.55 8.25 8.65 1vr7B1 ILE 78 HA -0.11 0.31 1.05 -0.75 4.18 4.68 1vr7B1 ILE 78 HB -0.43 -0.03 0.05 -0.04 1.89 1.44 1vr7B1 ILE 78 HG12 -0.28 0.06 -0.05 -0.04 1.49 1.19 1vr7B1 ILE 78 HG13 -0.37 -0.12 -0.54 -0.04 1.21 0.13 1vr7B1 ILE 78 HG23 -0.17 0.00 -0.16 -0.04 0.93 0.56 1vr7B1 ILE 78 HD13 -1.19 -0.00 -0.16 -0.04 0.88 -0.52 1vr7B1 ASP 79 H 0.02 0.60 0.36 -0.55 8.40 8.82 1vr7B1 ASP 79 HA 0.12 0.35 1.01 -0.75 4.63 5.35 1vr7B1 ASP 79 HB2 0.21 -0.07 0.12 -0.04 2.71 2.93 1vr7B1 ASP 79 HB3 0.31 -0.01 0.00 -0.04 2.70 2.96 1vr7B1 LEU 80 H 0.11 0.64 0.25 -0.55 8.37 8.82 1vr7B1 LEU 80 HA 0.01 0.17 1.05 -0.75 4.35 4.83 1vr7B1 LEU 80 HB2 -0.09 -0.08 0.22 -0.04 1.64 1.64 1vr7B1 LEU 80 HB3 -0.03 0.00 0.10 -0.04 1.64 1.67 1vr7B1 LEU 80 HG -0.02 -0.06 -0.44 -0.04 1.64 1.07 1vr7B1 LEU 80 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 1vr7B1 LEU 80 HD23 0.01 0.04 -0.08 -0.04 0.89 0.82 1vr7B1 PHE 81 H -0.07 0.77 0.31 -0.55 8.34 8.79 1vr7B1 PHE 81 HA -0.18 0.27 1.05 -0.75 4.62 5.00 1vr7B1 PHE 81 HB2 -1.01 -0.05 -0.01 -0.04 3.15 2.03 1vr7B1 PHE 81 HB3 -0.86 0.05 0.26 -0.04 3.06 2.48 1vr7B1 PHE 81 HD2 -0.44 0.12 -0.11 -0.04 7.28 6.80 1vr7B1 PHE 81 HE2 -0.07 -0.01 -0.13 -0.04 7.38 7.14 1vr7B1 PHE 81 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.13 1vr7B1 THR 82 H 0.17 0.70 0.39 -0.55 8.28 8.99 1vr7B1 THR 82 HA -0.10 0.08 0.88 -0.75 4.39 4.49 1vr7B1 THR 82 HB -0.00 0.08 -0.07 -0.04 4.32 4.28 1vr7B1 THR 82 HG23 -0.01 -0.02 -0.32 -0.04 1.22 0.83 1vr7B1 CYS 83 H -0.05 0.15 0.18 -0.55 8.50 8.23 1vr7B1 CYS 83 HA 0.06 0.20 1.13 -0.75 4.58 5.21 1vr7B1 CYS 83 HB2 -0.05 -0.11 0.04 -0.04 2.97 2.81 1vr7B1 CYS 83 HB3 0.02 0.11 0.10 -0.04 2.97 3.15 1vr7B1 GLY 84 H 0.05 0.29 0.20 -0.55 8.43 8.42 1vr7B1 GLY 84 HA2 0.04 -0.04 0.52 -0.51 4.01 4.02 1vr7B1 GLY 84 HA3 0.02 0.20 0.89 -0.51 4.01 4.61 1vr7B1 GLU 85 H 0.04 0.14 0.19 -0.55 8.60 8.42 1vr7B1 GLU 85 HA 0.04 0.10 0.26 -0.75 4.29 3.94 1vr7B1 GLU 85 HB2 0.04 -0.00 0.15 -0.04 2.09 2.24 1vr7B1 GLU 85 HB3 0.03 -0.01 0.10 -0.04 1.99 2.06 1vr7B1 GLU 85 HG2 0.03 0.05 0.07 -0.04 2.34 2.45 1vr7B1 GLU 85 HG3 0.03 -0.00 0.05 -0.04 2.34 2.38 1vr7B1 ASP 86 H 0.02 -0.02 -0.43 -0.55 8.40 7.42 1vr7B1 ASP 86 HA 0.01 0.07 0.42 -0.75 4.63 4.38 1vr7B1 ASP 86 HB2 -0.00 0.09 0.01 -0.04 2.71 2.77 1vr7B1 ASP 86 HB3 0.00 -0.03 0.07 -0.04 2.70 2.70 1vr7B1 VAL 87 H 0.02 0.47 -0.37 -0.55 8.24 7.81 1vr7B1 VAL 87 HA 0.00 0.44 1.03 -0.75 4.13 4.85 1vr7B1 VAL 87 HB 0.01 0.07 -0.03 -0.04 2.12 2.12 1vr7B1 VAL 87 HG13 -0.01 -0.05 -0.27 -0.04 0.97 0.60 1vr7B1 VAL 87 HG23 -0.01 -0.03 -0.32 -0.04 0.95 0.55 1vr7B1 ASP 88 H 0.03 0.69 0.26 -0.55 8.40 8.83 1vr7B1 ASP 88 HA 0.10 0.22 0.94 -0.75 4.63 5.13 1vr7B1 ASP 88 HB2 0.07 0.13 -0.07 -0.04 2.71 2.80 1vr7B1 ASP 88 HB3 0.08 0.07 0.20 -0.04 2.70 3.01 1vr7B1 PRO 89 HA 0.01 0.07 0.32 -0.51 4.44 4.33 1vr7B1 PRO 89 HB2 -0.20 0.02 0.00 -0.04 2.28 2.06 1vr7B1 PRO 89 HB3 -0.04 0.05 -0.02 -0.04 2.02 1.98 1vr7B1 PRO 89 HG2 -0.19 -0.01 0.00 -0.04 2.03 1.79 1vr7B1 PRO 89 HG3 -0.03 0.08 -0.01 -0.04 2.03 2.04 1vr7B1 PRO 89 HD2 0.15 0.12 0.22 -0.04 3.68 4.13 1vr7B1 PRO 89 HD3 0.06 0.27 0.07 -0.04 3.65 4.00 1vr7B1 TRP 90 H 0.28 0.18 -0.27 -0.55 7.97 7.61 1vr7B1 TRP 90 HA 0.17 0.05 0.46 -0.75 4.62 4.55 1vr7B1 TRP 90 HB2 0.05 0.04 0.01 -0.04 3.23 3.29 1vr7B1 TRP 90 HB3 0.10 0.04 0.00 -0.04 3.23 3.33 1vr7B1 TRP 90 HD1 0.00 0.03 -0.01 -0.04 7.22 7.20 1vr7B1 TRP 90 HE1 -0.05 0.02 -0.05 -0.04 10.20 10.08 1vr7B1 TRP 90 HE3 -0.14 -0.02 -0.01 -0.04 7.59 7.37 1vr7B1 TRP 90 HZ2 -0.14 -0.00 -0.10 -0.04 7.44 7.15 1vr7B1 TRP 90 HZ3 -1.00 0.02 -0.08 -0.04 7.13 6.03 1vr7B1 TRP 90 HH2 -0.30 0.04 -0.10 -0.04 7.19 6.78 1vr7B1 LYS 91 H 0.21 0.36 -0.33 -0.55 8.42 8.10 1vr7B1 LYS 91 HA 0.19 0.05 0.46 -0.75 4.32 4.27 1vr7B1 LYS 91 HB2 0.08 0.13 -0.09 -0.04 1.87 1.95 1vr7B1 LYS 91 HB3 0.08 0.02 -0.10 -0.04 1.79 1.75 1vr7B1 LYS 91 HG2 0.12 -0.05 -0.02 -0.04 1.46 1.46 1vr7B1 LYS 91 HG3 0.13 -0.12 0.02 -0.04 1.46 1.45 1vr7B1 LYS 91 HD2 0.04 0.10 0.09 -0.04 1.69 1.88 1vr7B1 LYS 91 HD3 0.03 0.09 0.05 -0.04 1.68 1.81 1vr7B1 LYS 91 HE2 0.05 -0.04 0.00 -0.04 2.99 2.95 1vr7B1 LYS 91 HE3 0.06 -0.08 -0.00 -0.04 2.99 2.93 1vr7B1 ALA 92 H 0.11 0.24 -0.22 -0.55 8.40 7.98 1vr7B1 ALA 92 HA 0.10 0.10 0.50 -0.75 4.34 4.27 1vr7B1 ALA 92 HB3 0.05 0.04 -0.01 -0.04 1.41 1.45 1vr7B1 PHE 93 H 0.22 0.43 -0.14 -0.55 8.34 8.29 1vr7B1 PHE 93 HA 0.12 0.00 0.29 -0.75 4.62 4.28 1vr7B1 PHE 93 HB2 -0.15 -0.03 0.01 -0.04 3.15 2.94 1vr7B1 PHE 93 HB3 0.13 0.10 0.14 -0.04 3.06 3.39 1vr7B1 PHE 93 HD2 0.37 0.04 -0.10 -0.04 7.28 7.55 1vr7B1 PHE 93 HE2 0.16 0.01 -0.12 -0.04 7.38 7.39 1vr7B1 PHE 93 HZ 0.08 0.03 -0.11 -0.04 7.32 7.27 1vr7B1 GLU 94 H 0.26 0.52 -0.25 -0.55 8.60 8.59 1vr7B1 GLU 94 HA -0.30 0.01 0.36 -0.75 4.29 3.60 1vr7B1 GLU 94 HB2 0.26 0.05 0.10 -0.04 2.09 2.45 1vr7B1 GLU 94 HB3 0.14 0.09 0.10 -0.04 1.99 2.28 1vr7B1 GLU 94 HG2 0.02 -0.01 -0.13 -0.04 2.34 2.17 1vr7B1 GLU 94 HG3 0.05 -0.03 0.02 -0.04 2.34 2.34 1vr7B1 HIS 95 H 0.16 0.45 -0.21 -0.55 8.41 8.26 1vr7B1 HIS 95 HA 0.00 0.01 0.36 -0.75 4.63 4.25 1vr7B1 HIS 95 HB2 0.04 0.07 0.12 -0.04 3.26 3.45 1vr7B1 HIS 95 HB3 0.03 0.06 0.16 -0.04 3.20 3.41 1vr7B1 HIS 95 HD2 0.02 0.05 -0.14 -0.04 6.97 6.84 1vr7B1 HIS 95 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 1vr7B1 LEU 96 H 0.09 0.61 -0.15 -0.55 8.37 8.38 1vr7B1 LEU 96 HA 0.03 0.00 0.48 -0.75 4.35 4.11 1vr7B1 LEU 96 HB2 0.11 0.09 0.07 -0.04 1.64 1.88 1vr7B1 LEU 96 HB3 0.09 -0.07 -0.05 -0.04 1.64 1.56 1vr7B1 LEU 96 HG 0.14 0.06 0.03 -0.04 1.64 1.83 1vr7B1 LEU 96 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1vr7B1 LEU 96 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 1vr7B1 LYS 97 H -0.18 0.75 -0.12 -0.55 8.42 8.31 1vr7B1 LYS 97 HA -0.36 -0.06 0.47 -0.75 4.32 3.62 1vr7B1 LYS 97 HB2 -0.91 0.14 0.10 -0.04 1.87 1.16 1vr7B1 LYS 97 HB3 -0.37 0.09 0.08 -0.04 1.79 1.55 1vr7B1 LYS 97 HG2 -0.63 -0.07 -0.02 -0.04 1.46 0.70 1vr7B1 LYS 97 HG3 -0.36 -0.04 -0.07 -0.04 1.46 0.95 1vr7B1 LYS 97 HD2 -0.14 -0.02 -0.12 -0.04 1.69 1.37 1vr7B1 LYS 97 HD3 -0.20 -0.01 -0.38 -0.04 1.68 1.05 1vr7B1 LYS 97 HE2 -0.21 -0.04 -0.08 -0.04 2.99 2.61 1vr7B1 LYS 97 HE3 -0.08 -0.08 -0.10 -0.04 2.99 2.69 1vr7B1 LYS 98 H -0.16 0.52 -0.23 -0.55 8.42 8.00 1vr7B1 LYS 98 HA -0.09 0.05 0.51 -0.75 4.32 4.03 1vr7B1 LYS 98 HB2 -0.16 0.11 0.14 -0.04 1.87 1.91 1vr7B1 LYS 98 HB3 -0.10 -0.05 0.02 -0.04 1.79 1.63 1vr7B1 LYS 98 HG2 -0.06 -0.03 -0.01 -0.04 1.46 1.32 1vr7B1 LYS 98 HG3 -0.10 0.06 0.02 -0.04 1.46 1.39 1vr7B1 LYS 98 HD2 -0.03 0.02 -0.08 -0.04 1.69 1.56 1vr7B1 LYS 98 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.55 1vr7B1 LYS 98 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1vr7B1 LYS 98 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1vr7B1 ALA 99 H -0.19 0.57 -0.03 -0.55 8.40 8.21 1vr7B1 ALA 99 HA -0.11 0.03 0.44 -0.75 4.34 3.94 1vr7B1 ALA 99 HB3 -0.15 -0.01 0.09 -0.04 1.41 1.29 1vr7B1 LEU 100 H 0.01 0.53 -0.25 -0.55 8.37 8.11 1vr7B1 LEU 100 HA 0.03 0.06 0.58 -0.75 4.35 4.27 1vr7B1 LEU 100 HB2 0.20 0.26 0.05 -0.04 1.64 2.11 1vr7B1 LEU 100 HB3 0.15 -0.11 -0.07 -0.04 1.64 1.58 1vr7B1 LEU 100 HG 0.06 -0.05 -0.13 -0.04 1.64 1.49 1vr7B1 LEU 100 HD13 0.04 0.02 -0.21 -0.04 0.93 0.74 1vr7B1 LEU 100 HD23 0.09 -0.01 -0.13 -0.04 0.89 0.79 1vr7B1 LYS 101 H -0.03 0.33 -0.25 -0.55 8.42 7.92 1vr7B1 LYS 101 HA -0.04 0.11 0.31 -0.75 4.32 3.94 1vr7B1 LYS 101 HB2 0.01 -0.07 0.02 -0.04 1.87 1.79 1vr7B1 LYS 101 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.87 1vr7B1 LYS 101 HG2 -0.02 0.17 -0.03 -0.04 1.46 1.53 1vr7B1 LYS 101 HG3 -0.01 0.01 -0.40 -0.04 1.46 1.02 1vr7B1 LYS 101 HD2 0.00 -0.09 -0.02 -0.04 1.69 1.54 1vr7B1 LYS 101 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1vr7B1 LYS 101 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.98 1vr7B1 LYS 101 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1vr7B1 ALA 102 H -0.09 0.13 -0.13 -0.55 8.40 7.77 1vr7B1 ALA 102 HA 0.02 0.12 0.17 -0.75 4.34 3.89 1vr7B1 ALA 102 HB3 -0.24 -0.02 -0.01 -0.04 1.41 1.10 1vr7B1 LYS 103 H 0.05 0.40 0.30 -0.55 8.42 8.62 1vr7B1 LYS 103 HA 0.01 0.14 0.74 -0.75 4.32 4.46 1vr7B1 LYS 103 HB2 0.06 -0.04 0.11 -0.04 1.87 1.96 1vr7B1 LYS 103 HB3 0.03 -0.09 0.15 -0.04 1.79 1.84 1vr7B1 LYS 103 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1vr7B1 LYS 103 HG3 0.04 0.35 0.21 -0.04 1.46 2.01 1vr7B1 LYS 103 HD2 0.03 -0.06 0.05 -0.04 1.69 1.67 1vr7B1 LYS 103 HD3 0.02 -0.05 0.05 -0.04 1.68 1.65 1vr7B1 LYS 103 HE2 0.02 -0.07 0.03 -0.04 2.99 2.94 1vr7B1 LYS 103 HE3 0.03 0.14 0.07 -0.04 2.99 3.18 1vr7B1 ARG 104 H 0.08 0.35 0.04 -0.55 8.46 8.38 1vr7B1 ARG 104 HA 0.09 0.13 0.70 -0.75 4.34 4.50 1vr7B1 ARG 104 HB2 0.08 0.09 -0.20 -0.04 1.90 1.84 1vr7B1 ARG 104 HB3 0.22 -0.09 -0.03 -0.04 1.80 1.85 1vr7B1 ARG 104 HG2 0.25 -0.02 -0.19 -0.04 1.67 1.67 1vr7B1 ARG 104 HG3 0.11 0.04 0.07 -0.04 1.67 1.84 1vr7B1 ARG 104 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1vr7B1 ARG 104 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 1vr7B1 VAL 105 H 0.14 0.27 0.18 -0.55 8.24 8.29 1vr7B1 VAL 105 HA 0.17 0.35 1.06 -0.75 4.13 4.95 1vr7B1 VAL 105 HB 0.21 0.02 -0.00 -0.04 2.12 2.32 1vr7B1 VAL 105 HG13 -0.44 -0.01 -0.20 -0.04 0.97 0.28 1vr7B1 VAL 105 HG23 0.22 -0.01 -0.12 -0.04 0.95 0.99 1vr7B1 HIS 106 H 0.28 0.60 0.35 -0.55 8.41 9.10 1vr7B1 HIS 106 HA 0.12 0.15 0.85 -0.75 4.63 5.00 1vr7B1 HIS 106 HB2 0.21 0.04 -0.02 -0.04 3.26 3.45 1vr7B1 HIS 106 HB3 0.19 -0.06 0.16 -0.04 3.20 3.45 1vr7B1 HIS 106 HD2 0.06 -0.04 -0.26 -0.04 6.97 6.68 1vr7B1 HIS 106 HE1 0.02 -0.00 -0.03 -0.04 7.75 7.70 1vr7B1 VAL 107 H -0.34 0.26 0.16 -0.55 8.24 7.78 1vr7B1 VAL 107 HA -0.06 0.34 1.06 -0.75 4.13 4.72 1vr7B1 VAL 107 HB 0.00 -0.01 0.01 -0.04 2.12 2.08 1vr7B1 VAL 107 HG13 -0.45 -0.01 -0.26 -0.04 0.97 0.21 1vr7B1 VAL 107 HG23 -0.14 -0.01 -0.26 -0.04 0.95 0.51 1vr7B1 VAL 108 H -0.13 0.62 0.34 -0.55 8.24 8.52 1vr7B1 VAL 108 HA -0.14 0.15 0.89 -0.75 4.13 4.28 1vr7B1 VAL 108 HB -0.26 0.00 0.12 -0.04 2.12 1.94 1vr7B1 VAL 108 HG13 -0.26 0.01 -0.07 -0.04 0.97 0.61 1vr7B1 VAL 108 HG23 0.08 0.01 -0.07 -0.04 0.95 0.92 1vr7B1 GLU 109 H -0.08 0.20 0.13 -0.55 8.60 8.30 1vr7B1 GLU 109 HA -0.16 0.25 0.99 -0.75 4.29 4.62 1vr7B1 GLU 109 HB2 0.20 -0.02 -0.01 -0.04 2.09 2.21 1vr7B1 GLU 109 HB3 0.08 -0.01 0.15 -0.04 1.99 2.17 1vr7B1 GLU 109 HG2 0.05 -0.01 -0.30 -0.04 2.34 2.05 1vr7B1 GLU 109 HG3 0.03 -0.00 -0.07 -0.04 2.34 2.25 1vr7B1 HIS 110 H -0.14 0.78 0.32 -0.55 8.41 8.83 1vr7B1 HIS 110 HA -0.06 0.10 0.81 -0.75 4.63 4.73 1vr7B1 HIS 110 HB2 -0.21 -0.00 0.07 -0.04 3.26 3.08 1vr7B1 HIS 110 HB3 -0.12 0.09 -0.05 -0.04 3.20 3.08 1vr7B1 HIS 110 HD2 -0.51 -0.01 -0.07 -0.04 6.97 6.33 1vr7B1 HIS 110 HE1 -0.05 0.00 -0.04 -0.04 7.75 7.62 1vr7B1 GLU 111 H 0.05 0.15 0.14 -0.55 8.60 8.39 1vr7B1 GLU 111 HA -0.01 0.28 0.86 -0.75 4.29 4.67 1vr7B1 GLU 111 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1vr7B1 GLU 111 HB3 -0.04 -0.03 -0.10 -0.04 1.99 1.77 1vr7B1 GLU 111 HG2 -0.03 0.09 -0.03 -0.04 2.34 2.33 1vr7B1 GLU 111 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.23 1vr7B1 ARG 112 H -0.03 0.66 0.05 -0.55 8.46 8.58 1vr7B1 ARG 112 HA -0.08 0.10 0.77 -0.75 4.34 4.38 1vr7B1 ARG 112 HB2 -0.06 -0.03 -0.03 -0.04 1.90 1.74 1vr7B1 ARG 112 HB3 -0.13 0.02 -0.02 -0.04 1.80 1.63 1vr7B1 ARG 112 HG2 -0.31 -0.00 -0.42 -0.04 1.67 0.89 1vr7B1 ARG 112 HG3 -1.40 0.02 -0.19 -0.04 1.67 0.06 1vr7B1 ARG 112 HD2 -0.16 0.14 -0.25 -0.04 3.22 2.91 1vr7B1 ARG 112 HD3 -0.12 0.00 -0.18 -0.04 3.22 2.88 1vr7B1 GLY 113 H -0.00 0.18 0.07 -0.55 8.43 8.14 1vr7B1 GLY 113 HA2 0.04 0.06 0.32 -0.51 4.01 3.92 1vr7B1 GLY 113 HA3 0.07 0.07 0.45 -0.51 4.01 4.08 1vr7B1 ARG 114 H -0.00 0.11 -0.01 -0.55 8.46 8.00 1vr7B1 ARG 114 HA -0.10 0.23 0.55 -0.75 4.34 4.27 1vr7B1 ARG 114 HB2 0.01 -0.05 0.10 -0.04 1.90 1.91 1vr7B1 ARG 114 HB3 0.00 -0.06 0.03 -0.04 1.80 1.73 1vr7B1 ARG 114 HG2 -0.05 0.11 -0.01 -0.04 1.67 1.69 1vr7B1 ARG 114 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.57 1vr7B1 ARG 114 HD2 -0.01 0.05 0.01 -0.04 3.22 3.22 1vr7B1 ARG 114 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.17 1vr7B1 TYR 115 H -0.10 0.82 0.36 -0.55 8.29 8.81 1vr7B1 TYR 115 HA 0.02 0.00 0.37 -0.75 4.56 4.19 1vr7B1 TYR 115 HB2 0.01 0.07 0.11 -0.04 3.06 3.21 1vr7B1 TYR 115 HB3 0.01 -0.00 0.01 -0.04 2.98 2.96 1vr7B1 TYR 115 HD2 0.02 -0.01 -0.05 -0.04 7.15 7.06 1vr7B1 TYR 115 HE2 0.02 0.02 -0.12 -0.04 6.85 6.73 1vr7B1 ASP 116 H 0.09 0.15 -0.19 -0.55 8.40 7.91 1vr7B1 ASP 116 HA 0.06 0.13 0.42 -0.75 4.63 4.49 1vr7B1 ASP 116 HB2 0.04 0.05 0.13 -0.04 2.71 2.88 1vr7B1 ASP 116 HB3 0.06 0.02 0.07 -0.04 2.70 2.80 1vr7B1 GLU 117 H 0.06 0.41 -0.57 -0.55 8.60 7.95 1vr7B1 GLU 117 HA 0.03 0.30 1.02 -0.75 4.29 4.88 1vr7B1 GLU 117 HB2 0.03 0.00 0.03 -0.04 2.09 2.11 1vr7B1 GLU 117 HB3 0.02 0.00 0.04 -0.04 1.99 2.01 1vr7B1 GLU 117 HG2 0.02 -0.09 -0.21 -0.04 2.34 2.02 1vr7B1 GLU 117 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 1vr7B1 ILE 118 H 0.07 0.40 -0.12 -0.55 8.25 8.05 1vr7B1 ILE 118 HA 0.04 0.18 0.40 -0.75 4.18 4.04 1vr7B1 ILE 118 HB 0.05 -0.01 0.03 -0.04 1.89 1.93 1vr7B1 ILE 118 HG12 0.14 0.13 0.04 -0.04 1.49 1.76 1vr7B1 ILE 118 HG13 0.07 0.01 0.04 -0.04 1.21 1.30 1vr7B1 ILE 118 HG23 0.06 0.00 -0.12 -0.04 0.93 0.83 1vr7B1 ILE 118 HD13 0.18 -0.02 -0.07 -0.04 0.88 0.93