============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 4 0.840 -13.206 -18.278 9.576 -99.200 -91.000 TYR 8 0.840 -5.642 -17.007 2.083 -99.200 -91.000 TYR 26 0.840 0.770 -7.727 -1.099 -99.200 -91.000 HIS 74 0.900 4.670 -0.405 9.465 -99.200 -91.000 HIS 78 0.900 10.809 0.227 7.088 -99.200 -91.000 TRP 83 1.040 4.935 7.951 0.151 -99.200 -91.000 TRP6 83 1.020 2.626 7.399 0.458 -99.200 -91.000 TYR 90 0.840 -3.264 4.725 -5.144 -99.200 -91.000 TYR 96 0.840 -5.942 12.984 -0.442 -99.200 -91.000 TYR 100 0.840 -0.653 9.571 4.999 -99.200 -91.000 HIS 108 0.900 15.275 16.479 3.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gvsA19 GLU 1 HA 0.01 -0.08 0.25 -0.75 4.29 3.71 2gvsA19 GLU 1 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 2gvsA19 GLU 1 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 2gvsA19 GLU 1 HG2 0.01 -0.00 0.05 -0.04 2.34 2.35 2gvsA19 GLU 1 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 2gvsA19 GLU 2 H 0.01 0.23 0.16 -0.55 8.60 8.45 2gvsA19 GLU 2 HA -0.01 0.07 0.67 -0.75 4.29 4.27 2gvsA19 GLU 2 HB2 -0.04 -0.05 0.06 -0.04 2.09 2.02 2gvsA19 GLU 2 HB3 -0.02 0.15 -0.20 -0.04 1.99 1.88 2gvsA19 GLU 2 HG2 0.00 -0.04 -0.18 -0.04 2.34 2.08 2gvsA19 GLU 2 HG3 -0.02 0.00 -0.09 -0.04 2.34 2.19 2gvsA19 LYS 3 H -0.02 0.25 0.19 -0.55 8.42 8.29 2gvsA19 LYS 3 HA 0.12 0.14 0.59 -0.75 4.32 4.41 2gvsA19 LYS 3 HB2 0.09 -0.02 0.08 -0.04 1.87 1.98 2gvsA19 LYS 3 HB3 0.05 0.14 -0.13 -0.04 1.79 1.81 2gvsA19 LYS 3 HG2 0.02 -0.02 -0.11 -0.04 1.46 1.30 2gvsA19 LYS 3 HG3 0.04 0.00 -0.31 -0.04 1.46 1.15 2gvsA19 LYS 3 HD2 0.03 0.08 -0.11 -0.04 1.69 1.64 2gvsA19 LYS 3 HD3 0.02 -0.06 -0.08 -0.04 1.68 1.52 2gvsA19 LYS 3 HE2 0.03 -0.20 -0.01 -0.04 2.99 2.76 2gvsA19 LYS 3 HE3 0.04 0.03 -0.08 -0.04 2.99 2.95 2gvsA19 TYR 4 H 0.32 0.17 0.11 -0.55 8.29 8.34 2gvsA19 TYR 4 HA -0.02 0.07 0.59 -0.75 4.56 4.45 2gvsA19 TYR 4 HB2 -0.00 -0.02 0.20 -0.04 3.06 3.19 2gvsA19 TYR 4 HB3 -0.02 0.08 0.08 -0.04 2.98 3.08 2gvsA19 TYR 4 HD2 -0.02 -0.03 0.03 -0.04 7.15 7.09 2gvsA19 TYR 4 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.80 2gvsA19 THR 5 H -0.05 0.20 0.23 -0.55 8.28 8.11 2gvsA19 THR 5 HA 0.03 0.00 0.47 -0.75 4.39 4.13 2gvsA19 THR 5 HB -0.05 0.02 0.04 -0.04 4.32 4.30 2gvsA19 THR 5 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 2gvsA19 THR 6 H 0.04 0.06 0.14 -0.55 8.28 7.97 2gvsA19 THR 6 HA 0.10 0.11 0.66 -0.75 4.39 4.51 2gvsA19 THR 6 HB 0.14 0.05 0.13 -0.04 4.32 4.60 2gvsA19 THR 6 HG23 0.08 -0.03 0.15 -0.04 1.22 1.37 2gvsA19 LYS 7 H -0.38 0.28 0.14 -0.55 8.42 7.91 2gvsA19 LYS 7 HA -0.03 0.30 0.66 -0.75 4.32 4.49 2gvsA19 LYS 7 HB2 -0.11 -0.06 -0.02 -0.04 1.87 1.64 2gvsA19 LYS 7 HB3 -0.07 0.03 0.01 -0.04 1.79 1.73 2gvsA19 LYS 7 HG2 -0.10 -0.01 -0.06 -0.04 1.46 1.25 2gvsA19 LYS 7 HG3 -0.10 -0.01 -0.41 -0.04 1.46 0.91 2gvsA19 LYS 7 HD2 -0.10 0.01 0.04 -0.04 1.69 1.60 2gvsA19 LYS 7 HD3 -0.31 -0.01 0.19 -0.04 1.68 1.50 2gvsA19 LYS 7 HE2 -0.15 0.01 0.08 -0.04 2.99 2.89 2gvsA19 LYS 7 HE3 -0.18 -0.06 0.04 -0.04 2.99 2.75 2gvsA19 TYR 8 H 0.10 0.43 0.14 -0.55 8.29 8.41 2gvsA19 TYR 8 HA 0.02 0.13 0.82 -0.75 4.56 4.78 2gvsA19 TYR 8 HB2 0.03 -0.01 0.04 -0.04 3.06 3.07 2gvsA19 TYR 8 HB3 0.02 0.05 0.00 -0.04 2.98 3.02 2gvsA19 TYR 8 HD2 0.03 -0.01 -0.09 -0.04 7.15 7.04 2gvsA19 TYR 8 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 2gvsA19 ASP 9 H 0.08 0.19 0.11 -0.55 8.40 8.24 2gvsA19 ASP 9 HA 0.04 0.05 0.31 -0.75 4.63 4.27 2gvsA19 ASP 9 HB2 0.07 -0.02 0.02 -0.04 2.71 2.74 2gvsA19 ASP 9 HB3 0.06 0.09 -0.01 -0.04 2.70 2.80 2gvsA19 ASN 10 H 0.02 0.01 -0.27 -0.55 8.53 7.73 2gvsA19 ASN 10 HA 0.00 -0.04 0.20 -0.75 4.76 4.18 2gvsA19 ASN 10 HB2 0.00 -0.04 -0.05 -0.04 2.88 2.76 2gvsA19 ASN 10 HB3 0.01 0.15 0.06 -0.04 2.79 2.97 2gvsA19 ASN 10 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 2gvsA19 ASN 10 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 2gvsA19 VAL 11 H 0.04 0.04 -0.10 -0.55 8.24 7.67 2gvsA19 VAL 11 HA 0.02 0.10 0.63 -0.75 4.13 4.13 2gvsA19 VAL 11 HB 0.10 -0.02 0.00 -0.04 2.12 2.16 2gvsA19 VAL 11 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.95 2gvsA19 VAL 11 HG23 0.05 0.07 -0.22 -0.04 0.95 0.81 2gvsA19 ASN 12 H 0.01 0.23 0.17 -0.55 8.53 8.39 2gvsA19 ASN 12 HA 0.04 0.30 0.75 -0.75 4.76 5.10 2gvsA19 ASN 12 HB2 -0.02 -0.07 -0.05 -0.04 2.88 2.70 2gvsA19 ASN 12 HB3 -0.01 -0.08 0.11 -0.04 2.79 2.77 2gvsA19 ASN 12 HD21 -0.00 0.55 0.26 -0.04 7.03 7.80 2gvsA19 ASN 12 HD22 -0.02 -0.06 -0.05 -0.04 7.74 7.57 2gvsA19 LEU 13 H 0.00 0.26 0.18 -0.55 8.37 8.28 2gvsA19 LEU 13 HA -0.08 0.07 0.48 -0.75 4.35 4.07 2gvsA19 LEU 13 HB2 -0.01 0.01 0.22 -0.04 1.64 1.82 2gvsA19 LEU 13 HB3 -0.04 0.09 0.03 -0.04 1.64 1.68 2gvsA19 LEU 13 HG -0.00 -0.03 0.08 -0.04 1.64 1.64 2gvsA19 LEU 13 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 2gvsA19 LEU 13 HD23 -0.08 0.01 0.05 -0.04 0.89 0.83 2gvsA19 ASP 14 H -0.04 0.13 -0.11 -0.55 8.40 7.82 2gvsA19 ASP 14 HA -0.10 0.10 0.30 -0.75 4.63 4.18 2gvsA19 ASP 14 HB2 -0.04 -0.02 0.02 -0.04 2.71 2.62 2gvsA19 ASP 14 HB3 -0.05 0.09 0.02 -0.04 2.70 2.72 2gvsA19 GLU 15 H -0.06 0.20 -0.54 -0.55 8.60 7.66 2gvsA19 GLU 15 HA -0.07 0.13 0.63 -0.75 4.29 4.23 2gvsA19 GLU 15 HB2 -0.03 -0.07 0.10 -0.04 2.09 2.05 2gvsA19 GLU 15 HB3 -0.03 0.07 0.11 -0.04 1.99 2.09 2gvsA19 GLU 15 HG2 -0.01 0.04 0.05 -0.04 2.34 2.38 2gvsA19 GLU 15 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.28 2gvsA19 ILE 16 H -0.12 0.29 -0.07 -0.55 8.25 7.80 2gvsA19 ILE 16 HA -0.18 0.01 0.39 -0.75 4.18 3.65 2gvsA19 ILE 16 HB -0.25 0.09 0.24 -0.04 1.89 1.93 2gvsA19 ILE 16 HG12 -0.13 0.12 -0.04 -0.04 1.49 1.40 2gvsA19 ILE 16 HG13 -0.38 -0.05 -0.06 -0.04 1.21 0.68 2gvsA19 ILE 16 HG23 -0.65 -0.01 -0.09 -0.04 0.93 0.14 2gvsA19 ILE 16 HD13 -0.16 -0.01 -0.10 -0.04 0.88 0.58 2gvsA19 LEU 17 H -0.19 0.32 -0.03 -0.55 8.37 7.92 2gvsA19 LEU 17 HA -0.16 0.05 0.29 -0.75 4.35 3.77 2gvsA19 LEU 17 HB2 -0.56 0.05 -0.03 -0.04 1.64 1.05 2gvsA19 LEU 17 HB3 -0.25 -0.03 0.04 -0.04 1.64 1.35 2gvsA19 LEU 17 HG -0.28 0.06 -0.03 -0.04 1.64 1.36 2gvsA19 LEU 17 HD13 -0.71 0.00 -0.11 -0.04 0.93 0.07 2gvsA19 LEU 17 HD23 -0.17 -0.05 -0.12 -0.04 0.89 0.52 2gvsA19 ALA 18 H -0.17 0.11 -0.55 -0.55 8.40 7.25 2gvsA19 ALA 18 HA -0.18 0.07 0.52 -0.75 4.34 4.00 2gvsA19 ALA 18 HB3 -0.10 0.01 0.13 -0.04 1.41 1.40 2gvsA19 ASN 19 H -0.11 0.50 -0.21 -0.55 8.53 8.16 2gvsA19 ASN 19 HA -0.06 0.13 0.80 -0.75 4.76 4.87 2gvsA19 ASN 19 HB2 -0.05 0.08 0.07 -0.04 2.88 2.93 2gvsA19 ASN 19 HB3 -0.04 -0.09 0.23 -0.04 2.79 2.84 2gvsA19 ASN 19 HD21 -0.01 0.02 0.01 -0.04 7.03 7.00 2gvsA19 ASN 19 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 2gvsA19 ASP 20 H -0.06 0.33 0.08 -0.55 8.40 8.20 2gvsA19 ASP 20 HA -0.02 0.07 0.32 -0.75 4.63 4.24 2gvsA19 ASP 20 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 2gvsA19 ASP 20 HB3 -0.03 0.13 0.11 -0.04 2.70 2.87 2gvsA19 ARG 21 H -0.01 0.12 -0.26 -0.55 8.46 7.75 2gvsA19 ARG 21 HA 0.02 0.08 0.39 -0.75 4.34 4.07 2gvsA19 ARG 21 HB2 0.01 0.01 -0.01 -0.04 1.90 1.87 2gvsA19 ARG 21 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 2gvsA19 ARG 21 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.64 2gvsA19 ARG 21 HG3 0.00 0.05 0.02 -0.04 1.67 1.70 2gvsA19 ARG 21 HD2 0.00 -0.10 -0.04 -0.04 3.22 3.04 2gvsA19 ARG 21 HD3 0.00 0.05 0.01 -0.04 3.22 3.25 2gvsA19 LEU 22 H 0.00 0.34 -0.20 -0.55 8.37 7.97 2gvsA19 LEU 22 HA 0.08 0.07 0.64 -0.75 4.35 4.38 2gvsA19 LEU 22 HB2 -0.03 0.20 0.17 -0.04 1.64 1.94 2gvsA19 LEU 22 HB3 0.06 -0.09 0.03 -0.04 1.64 1.60 2gvsA19 LEU 22 HG 0.00 -0.04 0.05 -0.04 1.64 1.61 2gvsA19 LEU 22 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.80 2gvsA19 LEU 22 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 2gvsA19 LEU 23 H -0.01 0.56 0.04 -0.55 8.37 8.40 2gvsA19 LEU 23 HA -0.03 -0.07 0.25 -0.75 4.35 3.75 2gvsA19 LEU 23 HB2 -0.05 0.25 0.02 -0.04 1.64 1.82 2gvsA19 LEU 23 HB3 0.01 0.05 0.09 -0.04 1.64 1.75 2gvsA19 LEU 23 HG -0.01 0.06 -0.09 -0.04 1.64 1.56 2gvsA19 LEU 23 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 2gvsA19 LEU 23 HD23 -0.13 0.01 -0.20 -0.04 0.89 0.52 2gvsA19 ASN 24 H 0.05 0.71 -0.19 -0.55 8.53 8.56 2gvsA19 ASN 24 HA 0.06 -0.03 0.31 -0.75 4.76 4.35 2gvsA19 ASN 24 HB2 0.04 0.16 0.06 -0.04 2.88 3.10 2gvsA19 ASN 24 HB3 0.04 -0.04 0.03 -0.04 2.79 2.77 2gvsA19 ASN 24 HD21 0.04 -0.08 0.02 -0.04 7.03 6.97 2gvsA19 ASN 24 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 2gvsA19 LYS 25 H 0.12 0.51 -0.31 -0.55 8.42 8.19 2gvsA19 LYS 25 HA 0.02 0.05 0.48 -0.75 4.32 4.13 2gvsA19 LYS 25 HB2 -0.02 0.07 0.13 -0.04 1.87 2.01 2gvsA19 LYS 25 HB3 0.04 0.04 0.13 -0.04 1.79 1.95 2gvsA19 LYS 25 HG2 0.20 0.09 0.11 -0.04 1.46 1.82 2gvsA19 LYS 25 HG3 -0.14 -0.11 -0.06 -0.04 1.46 1.10 2gvsA19 LYS 25 HD2 0.11 0.09 0.14 -0.04 1.69 1.99 2gvsA19 LYS 25 HD3 0.10 -0.13 0.03 -0.04 1.68 1.65 2gvsA19 LYS 25 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 2gvsA19 LYS 25 HE3 0.01 0.04 0.04 -0.04 2.99 3.05 2gvsA19 TYR 26 H 0.33 0.33 -0.07 -0.55 8.29 8.32 2gvsA19 TYR 26 HA 0.02 -0.05 0.48 -0.75 4.56 4.25 2gvsA19 TYR 26 HB2 0.02 0.17 0.14 -0.04 3.06 3.36 2gvsA19 TYR 26 HB3 0.03 -0.01 0.01 -0.04 2.98 2.97 2gvsA19 TYR 26 HD2 0.02 0.15 -0.00 -0.04 7.15 7.28 2gvsA19 TYR 26 HE2 0.01 0.02 -0.14 -0.04 6.85 6.70 2gvsA19 VAL 27 H 0.14 0.49 -0.14 -0.55 8.24 8.17 2gvsA19 VAL 27 HA 0.06 0.10 0.58 -0.75 4.13 4.12 2gvsA19 VAL 27 HB 0.04 -0.01 -0.01 -0.04 2.12 2.10 2gvsA19 VAL 27 HG13 0.09 0.01 -0.08 -0.04 0.97 0.95 2gvsA19 VAL 27 HG23 0.06 0.04 0.00 -0.04 0.95 1.01 2gvsA19 GLN 28 H 0.04 0.64 0.02 -0.55 8.47 8.63 2gvsA19 GLN 28 HA 0.01 -0.07 0.36 -0.75 4.36 3.92 2gvsA19 GLN 28 HB2 0.02 0.20 0.23 -0.04 2.15 2.56 2gvsA19 GLN 28 HB3 0.00 -0.02 -0.04 -0.04 2.02 1.93 2gvsA19 GLN 28 HG2 0.01 -0.06 0.05 -0.04 2.40 2.35 2gvsA19 GLN 28 HG3 0.01 -0.03 0.06 -0.04 2.39 2.40 2gvsA19 GLN 28 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.87 2gvsA19 GLN 28 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.62 2gvsA19 CYS 29 H 0.01 0.28 -0.63 -0.55 8.50 7.61 2gvsA19 CYS 29 HA -0.01 -0.09 0.26 -0.75 4.58 3.99 2gvsA19 CYS 29 HB2 -0.04 0.01 0.01 -0.04 2.97 2.92 2gvsA19 CYS 29 HB3 0.02 0.22 -0.02 -0.04 2.97 3.15 2gvsA19 LEU 30 H 0.02 0.38 -0.28 -0.55 8.37 7.94 2gvsA19 LEU 30 HA 0.03 0.19 0.71 -0.75 4.35 4.53 2gvsA19 LEU 30 HB2 0.07 0.01 0.08 -0.04 1.64 1.76 2gvsA19 LEU 30 HB3 0.09 0.00 -0.10 -0.04 1.64 1.59 2gvsA19 LEU 30 HG 0.01 -0.02 -0.04 -0.04 1.64 1.54 2gvsA19 LEU 30 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.93 2gvsA19 LEU 30 HD23 -0.08 0.03 -0.12 -0.04 0.89 0.67 2gvsA19 LEU 31 H 0.00 0.28 0.09 -0.55 8.37 8.19 2gvsA19 LEU 31 HA -0.02 0.10 0.59 -0.75 4.35 4.27 2gvsA19 LEU 31 HB2 -0.02 -0.03 0.01 -0.04 1.64 1.57 2gvsA19 LEU 31 HB3 0.00 0.08 -0.17 -0.04 1.64 1.51 2gvsA19 LEU 31 HG 0.00 0.00 -0.13 -0.04 1.64 1.47 2gvsA19 LEU 31 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.76 2gvsA19 LEU 31 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.72 2gvsA19 GLU 32 H 0.00 0.36 0.09 -0.55 8.60 8.50 2gvsA19 GLU 32 HA -0.00 0.07 0.55 -0.75 4.29 4.15 2gvsA19 GLU 32 HB2 0.00 0.26 0.14 -0.04 2.09 2.45 2gvsA19 GLU 32 HB3 0.00 -0.14 0.09 -0.04 1.99 1.90 2gvsA19 GLU 32 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 2gvsA19 GLU 32 HG3 0.00 -0.03 0.02 -0.04 2.34 2.30 2gvsA19 ASP 33 H 0.00 0.08 0.12 -0.55 8.40 8.06 2gvsA19 ASP 33 HA 0.00 0.18 0.46 -0.75 4.63 4.52 2gvsA19 ASP 33 HB2 -0.00 -0.05 0.09 -0.04 2.71 2.71 2gvsA19 ASP 33 HB3 0.00 0.00 0.16 -0.04 2.70 2.82 2gvsA19 ASP 34 H 0.00 0.18 -0.64 -0.55 8.40 7.39 2gvsA19 ASP 34 HA -0.00 0.15 0.71 -0.75 4.63 4.73 2gvsA19 ASP 34 HB2 -0.00 -0.01 -0.07 -0.04 2.71 2.58 2gvsA19 ASP 34 HB3 -0.00 -0.16 0.03 -0.04 2.70 2.52 2gvsA19 GLU 35 H -0.00 0.15 0.14 -0.55 8.60 8.33 2gvsA19 GLU 35 HA -0.01 0.29 0.80 -0.75 4.29 4.62 2gvsA19 GLU 35 HB2 -0.00 0.01 0.17 -0.04 2.09 2.22 2gvsA19 GLU 35 HB3 0.00 0.15 -0.05 -0.04 1.99 2.04 2gvsA19 GLU 35 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.30 2gvsA19 GLU 35 HG3 -0.01 -0.02 -0.12 -0.04 2.34 2.16 2gvsA19 SER 36 H -0.01 0.08 0.02 -0.55 8.46 8.00 2gvsA19 SER 36 HA -0.02 0.12 0.42 -0.75 4.49 4.26 2gvsA19 SER 36 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.87 2gvsA19 SER 36 HB3 -0.01 0.05 0.08 -0.04 3.93 4.00 2gvsA19 ASN 37 H -0.02 0.04 -0.65 -0.55 8.53 7.35 2gvsA19 ASN 37 HA -0.03 0.11 0.48 -0.75 4.76 4.57 2gvsA19 ASN 37 HB2 -0.02 -0.00 -0.00 -0.04 2.88 2.82 2gvsA19 ASN 37 HB3 -0.01 -0.02 -0.09 -0.04 2.79 2.63 2gvsA19 ASN 37 HD21 -0.00 -0.08 -0.11 -0.04 7.03 6.79 2gvsA19 ASN 37 HD22 -0.00 0.32 -0.14 -0.04 7.74 7.88 2gvsA19 CYS 38 H -0.04 0.34 -0.26 -0.55 8.50 8.00 2gvsA19 CYS 38 HA -0.10 0.01 0.53 -0.75 4.58 4.27 2gvsA19 CYS 38 HB2 -0.04 0.09 0.12 -0.04 2.97 3.09 2gvsA19 CYS 38 HB3 -0.06 -0.09 0.00 -0.04 2.97 2.79 2gvsA19 THR 39 H -0.25 0.05 0.14 -0.55 8.28 7.68 2gvsA19 THR 39 HA -0.12 0.25 0.63 -0.75 4.39 4.40 2gvsA19 THR 39 HB -0.16 -0.08 0.13 -0.04 4.32 4.18 2gvsA19 THR 39 HG23 -0.15 0.08 -0.00 -0.04 1.22 1.11 2gvsA19 ALA 40 H -0.11 0.22 0.14 -0.55 8.40 8.10 2gvsA19 ALA 40 HA -0.07 0.16 0.35 -0.75 4.34 4.03 2gvsA19 ALA 40 HB3 -0.11 0.03 0.09 -0.04 1.41 1.38 2gvsA19 ASP 41 H -0.12 0.02 -0.21 -0.55 8.40 7.55 2gvsA19 ASP 41 HA -0.00 0.18 0.66 -0.75 4.63 4.72 2gvsA19 ASP 41 HB2 -0.03 0.05 0.01 -0.04 2.71 2.70 2gvsA19 ASP 41 HB3 0.04 -0.02 0.04 -0.04 2.70 2.72 2gvsA19 GLY 42 H -0.28 0.01 -0.15 -0.55 8.43 7.46 2gvsA19 GLY 42 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 2gvsA19 GLY 42 HA3 -0.67 0.07 0.32 -0.51 4.01 3.23 2gvsA19 LYS 43 H -0.11 0.60 -0.12 -0.55 8.42 8.23 2gvsA19 LYS 43 HA -0.01 0.10 0.40 -0.75 4.32 4.05 2gvsA19 LYS 43 HB2 -0.02 0.03 0.00 -0.04 1.87 1.84 2gvsA19 LYS 43 HB3 -0.05 0.05 -0.03 -0.04 1.79 1.73 2gvsA19 LYS 43 HG2 -0.04 -0.05 -0.12 -0.04 1.46 1.20 2gvsA19 LYS 43 HG3 -0.02 -0.01 -0.26 -0.04 1.46 1.13 2gvsA19 LYS 43 HD2 -0.05 0.01 -0.21 -0.04 1.69 1.40 2gvsA19 LYS 43 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.59 2gvsA19 LYS 43 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2gvsA19 LYS 43 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2gvsA19 GLU 44 H 0.00 0.14 -0.54 -0.55 8.60 7.66 2gvsA19 GLU 44 HA 0.02 0.13 0.56 -0.75 4.29 4.25 2gvsA19 GLU 44 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 2gvsA19 GLU 44 HB3 0.03 0.09 0.15 -0.04 1.99 2.22 2gvsA19 GLU 44 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 2gvsA19 GLU 44 HG3 0.04 -0.05 -0.13 -0.04 2.34 2.16 2gvsA19 LEU 45 H 0.08 0.46 0.03 -0.55 8.37 8.39 2gvsA19 LEU 45 HA 0.09 -0.01 0.38 -0.75 4.35 4.05 2gvsA19 LEU 45 HB2 0.16 -0.03 0.09 -0.04 1.64 1.82 2gvsA19 LEU 45 HB3 0.25 0.04 0.19 -0.04 1.64 2.08 2gvsA19 LEU 45 HG 0.10 -0.03 -0.05 -0.04 1.64 1.62 2gvsA19 LEU 45 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.86 2gvsA19 LEU 45 HD23 0.21 0.01 -0.19 -0.04 0.89 0.88 2gvsA19 LYS 46 H 0.12 0.67 -0.01 -0.55 8.42 8.64 2gvsA19 LYS 46 HA 0.17 -0.01 0.34 -0.75 4.32 4.07 2gvsA19 LYS 46 HB2 0.16 0.00 0.05 -0.04 1.87 2.04 2gvsA19 LYS 46 HB3 0.13 0.02 0.10 -0.04 1.79 2.00 2gvsA19 LYS 46 HG2 0.05 -0.06 -0.06 -0.04 1.46 1.35 2gvsA19 LYS 46 HG3 0.07 0.03 -0.01 -0.04 1.46 1.51 2gvsA19 LYS 46 HD2 0.12 -0.01 -0.43 -0.04 1.69 1.33 2gvsA19 LYS 46 HD3 0.10 0.01 -0.15 -0.04 1.68 1.61 2gvsA19 LYS 46 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.89 2gvsA19 LYS 46 HE3 0.03 0.17 0.02 -0.04 2.99 3.17 2gvsA19 SER 47 H 0.07 0.19 -0.66 -0.55 8.46 7.51 2gvsA19 SER 47 HA 0.03 0.09 0.54 -0.75 4.49 4.39 2gvsA19 SER 47 HB2 0.03 0.16 0.16 -0.04 3.95 4.25 2gvsA19 SER 47 HB3 0.03 0.05 0.17 -0.04 3.93 4.13 2gvsA19 VAL 48 H 0.06 0.44 -0.06 -0.55 8.24 8.13 2gvsA19 VAL 48 HA 0.02 0.05 0.68 -0.75 4.13 4.13 2gvsA19 VAL 48 HB 0.03 0.02 0.05 -0.04 2.12 2.18 2gvsA19 VAL 48 HG13 0.05 0.03 0.03 -0.04 0.97 1.05 2gvsA19 VAL 48 HG23 0.02 -0.04 -0.03 -0.04 0.95 0.86 2gvsA19 ILE 49 H 0.11 0.36 -0.20 -0.55 8.25 7.97 2gvsA19 ILE 49 HA 0.11 -0.04 0.31 -0.75 4.18 3.81 2gvsA19 ILE 49 HB 0.30 0.22 0.10 -0.04 1.89 2.47 2gvsA19 ILE 49 HG12 0.13 -0.07 0.01 -0.04 1.49 1.51 2gvsA19 ILE 49 HG13 0.13 0.16 -0.02 -0.04 1.21 1.44 2gvsA19 ILE 49 HG23 0.35 -0.01 -0.17 -0.04 0.93 1.05 2gvsA19 ILE 49 HD13 0.15 -0.02 -0.08 -0.04 0.88 0.89 2gvsA19 PRO 50 HA 0.04 0.10 0.37 -0.51 4.44 4.44 2gvsA19 PRO 50 HB2 -0.25 0.03 -0.01 -0.04 2.28 2.01 2gvsA19 PRO 50 HB3 -0.77 0.05 0.06 -0.04 2.02 1.32 2gvsA19 PRO 50 HG2 -0.13 0.09 0.00 -0.04 2.03 1.96 2gvsA19 PRO 50 HG3 -0.37 0.08 0.05 -0.04 2.03 1.75 2gvsA19 PRO 50 HD2 0.04 0.00 -0.60 -0.04 3.68 3.08 2gvsA19 PRO 50 HD3 0.16 0.24 0.07 -0.04 3.65 4.08 2gvsA19 ASP 51 H -0.01 0.32 -0.42 -0.55 8.40 7.74 2gvsA19 ASP 51 HA -0.04 0.03 0.53 -0.75 4.63 4.40 2gvsA19 ASP 51 HB2 -0.00 0.15 0.20 -0.04 2.71 3.02 2gvsA19 ASP 51 HB3 -0.01 -0.12 0.02 -0.04 2.70 2.55 2gvsA19 ALA 52 H 0.01 0.56 -0.27 -0.55 8.40 8.16 2gvsA19 ALA 52 HA -0.01 -0.12 0.36 -0.75 4.34 3.82 2gvsA19 ALA 52 HB3 0.01 0.07 0.03 -0.04 1.41 1.49 2gvsA19 LEU 53 H -0.04 0.32 -0.70 -0.55 8.37 7.40 2gvsA19 LEU 53 HA -0.21 0.13 0.71 -0.75 4.35 4.22 2gvsA19 LEU 53 HB2 -0.11 0.17 0.06 -0.04 1.64 1.71 2gvsA19 LEU 53 HB3 -0.52 -0.07 0.09 -0.04 1.64 1.09 2gvsA19 LEU 53 HG 0.11 0.10 -0.04 -0.04 1.64 1.77 2gvsA19 LEU 53 HD13 0.40 -0.01 -0.10 -0.04 0.93 1.18 2gvsA19 LEU 53 HD23 0.25 -0.00 -0.26 -0.04 0.89 0.84 2gvsA19 SER 54 H -0.09 0.09 0.01 -0.55 8.46 7.92 2gvsA19 SER 54 HA -0.11 0.18 0.74 -0.75 4.49 4.55 2gvsA19 SER 54 HB2 -0.08 0.14 0.02 -0.04 3.95 3.99 2gvsA19 SER 54 HB3 -0.05 -0.08 0.13 -0.04 3.93 3.88 2gvsA19 ASN 55 H -0.05 0.40 0.25 -0.55 8.53 8.58 2gvsA19 ASN 55 HA -0.03 0.21 0.61 -0.75 4.76 4.79 2gvsA19 ASN 55 HB2 -0.02 -0.10 0.17 -0.04 2.88 2.90 2gvsA19 ASN 55 HB3 -0.02 0.13 0.04 -0.04 2.79 2.90 2gvsA19 ASN 55 HD21 -0.01 -0.24 -0.07 -0.04 7.03 6.67 2gvsA19 ASN 55 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 2gvsA19 GLU 56 H -0.05 0.15 -0.13 -0.55 8.60 8.03 2gvsA19 GLU 56 HA -0.02 0.28 0.30 -0.75 4.29 4.09 2gvsA19 GLU 56 HB2 -0.01 0.06 -0.13 -0.04 2.09 1.97 2gvsA19 GLU 56 HB3 -0.01 0.01 0.15 -0.04 1.99 2.11 2gvsA19 GLU 56 HG2 -0.02 0.11 -0.01 -0.04 2.34 2.39 2gvsA19 GLU 56 HG3 -0.03 -0.05 -0.21 -0.04 2.34 2.01 2gvsA19 CYS 57 H -0.02 0.29 -0.47 -0.55 8.50 7.76 2gvsA19 CYS 57 HA -0.00 -0.04 0.06 -0.75 4.58 3.84 2gvsA19 CYS 57 HB2 -0.00 -0.01 -0.30 -0.04 2.97 2.62 2gvsA19 CYS 57 HB3 0.00 0.13 0.11 -0.04 2.97 3.16 2gvsA19 ALA 58 H -0.01 0.61 -0.30 -0.55 8.40 8.16 2gvsA19 ALA 58 HA -0.00 0.09 0.22 -0.75 4.34 3.90 2gvsA19 ALA 58 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 2gvsA19 LYS 59 H -0.00 0.01 -0.36 -0.55 8.42 7.52 2gvsA19 LYS 59 HA 0.00 0.16 0.66 -0.75 4.32 4.39 2gvsA19 LYS 59 HB2 -0.00 -0.05 -0.03 -0.04 1.87 1.75 2gvsA19 LYS 59 HB3 0.00 -0.00 0.07 -0.04 1.79 1.82 2gvsA19 LYS 59 HG2 -0.00 -0.04 -0.06 -0.04 1.46 1.32 2gvsA19 LYS 59 HG3 -0.00 0.00 -0.01 -0.04 1.46 1.41 2gvsA19 LYS 59 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2gvsA19 LYS 59 HD3 -0.00 0.08 -0.07 -0.04 1.68 1.65 2gvsA19 LYS 59 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 2gvsA19 LYS 59 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2gvsA19 CYS 60 H 0.00 0.48 -0.33 -0.55 8.50 8.10 2gvsA19 CYS 60 HA 0.01 -0.01 0.42 -0.75 4.58 4.24 2gvsA19 CYS 60 HB2 0.01 0.24 0.03 -0.04 2.97 3.21 2gvsA19 CYS 60 HB3 0.01 -0.14 0.05 -0.04 2.97 2.85 2gvsA19 ASN 61 H 0.02 0.05 0.18 -0.55 8.53 8.23 2gvsA19 ASN 61 HA 0.01 0.23 0.74 -0.75 4.76 4.99 2gvsA19 ASN 61 HB2 0.02 -0.06 0.09 -0.04 2.88 2.90 2gvsA19 ASN 61 HB3 0.02 0.15 0.12 -0.04 2.79 3.05 2gvsA19 ASN 61 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 2gvsA19 ASN 61 HD22 0.04 0.07 0.00 -0.04 7.74 7.81 2gvsA19 GLU 62 H 0.01 0.26 0.12 -0.55 8.60 8.45 2gvsA19 GLU 62 HA 0.01 0.13 0.27 -0.75 4.29 3.95 2gvsA19 GLU 62 HB2 0.01 0.05 0.06 -0.04 2.09 2.16 2gvsA19 GLU 62 HB3 0.01 0.11 0.11 -0.04 1.99 2.18 2gvsA19 GLU 62 HG2 0.01 -0.07 0.08 -0.04 2.34 2.32 2gvsA19 GLU 62 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.19 2gvsA19 LYS 63 H 0.02 0.09 -0.28 -0.55 8.42 7.69 2gvsA19 LYS 63 HA 0.01 0.10 0.38 -0.75 4.32 4.06 2gvsA19 LYS 63 HB2 0.02 0.03 0.05 -0.04 1.87 1.93 2gvsA19 LYS 63 HB3 0.03 0.03 -0.01 -0.04 1.79 1.80 2gvsA19 LYS 63 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 2gvsA19 LYS 63 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 2gvsA19 LYS 63 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 2gvsA19 LYS 63 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 2gvsA19 LYS 63 HE2 0.01 -0.07 0.03 -0.04 2.99 2.92 2gvsA19 LYS 63 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 2gvsA19 GLN 64 H 0.02 0.19 -0.20 -0.55 8.47 7.93 2gvsA19 GLN 64 HA 0.03 0.03 0.59 -0.75 4.36 4.26 2gvsA19 GLN 64 HB2 0.02 0.08 0.15 -0.04 2.15 2.37 2gvsA19 GLN 64 HB3 0.03 0.05 0.00 -0.04 2.02 2.06 2gvsA19 GLN 64 HG2 0.03 -0.09 -0.00 -0.04 2.40 2.30 2gvsA19 GLN 64 HG3 0.03 0.04 0.03 -0.04 2.39 2.46 2gvsA19 GLN 64 HE21 0.04 0.05 -0.06 -0.04 6.97 6.96 2gvsA19 GLN 64 HE22 0.05 -0.02 -0.18 -0.04 7.69 7.50 2gvsA19 LYS 65 H 0.01 0.51 -0.06 -0.55 8.42 8.34 2gvsA19 LYS 65 HA 0.00 0.05 0.34 -0.75 4.32 3.95 2gvsA19 LYS 65 HB2 0.00 -0.02 0.07 -0.04 1.87 1.89 2gvsA19 LYS 65 HB3 0.00 0.05 -0.04 -0.04 1.79 1.76 2gvsA19 LYS 65 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.36 2gvsA19 LYS 65 HG3 0.01 0.00 -0.33 -0.04 1.46 1.10 2gvsA19 LYS 65 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 2gvsA19 LYS 65 HD3 0.00 0.24 -0.11 -0.04 1.68 1.77 2gvsA19 LYS 65 HE2 0.00 0.06 -0.06 -0.04 2.99 2.95 2gvsA19 LYS 65 HE3 0.00 -0.06 -0.16 -0.04 2.99 2.74 2gvsA19 GLU 66 H 0.01 0.56 -0.11 -0.55 8.60 8.51 2gvsA19 GLU 66 HA -0.00 0.08 0.60 -0.75 4.29 4.22 2gvsA19 GLU 66 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 2gvsA19 GLU 66 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 2gvsA19 GLU 66 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 2gvsA19 GLU 66 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 2gvsA19 GLY 67 H 0.01 0.34 -0.25 -0.55 8.43 7.98 2gvsA19 GLY 67 HA2 -0.00 -0.06 0.31 -0.51 4.01 3.74 2gvsA19 GLY 67 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 2gvsA19 THR 68 H 0.01 0.73 -0.04 -0.55 8.28 8.43 2gvsA19 THR 68 HA 0.02 0.02 0.66 -0.75 4.39 4.34 2gvsA19 THR 68 HB 0.04 -0.00 -0.02 -0.04 4.32 4.30 2gvsA19 THR 68 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.17 2gvsA19 LYS 69 H -0.01 0.34 -0.19 -0.55 8.42 8.00 2gvsA19 LYS 69 HA -0.10 0.02 0.33 -0.75 4.32 3.82 2gvsA19 LYS 69 HB2 -0.04 0.09 0.16 -0.04 1.87 2.04 2gvsA19 LYS 69 HB3 -0.03 0.04 0.21 -0.04 1.79 1.98 2gvsA19 LYS 69 HG2 -0.11 -0.04 0.04 -0.04 1.46 1.32 2gvsA19 LYS 69 HG3 -0.04 0.02 0.01 -0.04 1.46 1.41 2gvsA19 LYS 69 HD2 -0.05 -0.01 -0.37 -0.04 1.69 1.21 2gvsA19 LYS 69 HD3 -0.05 0.00 -0.06 -0.04 1.68 1.53 2gvsA19 LYS 69 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 2gvsA19 LYS 69 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.85 2gvsA19 LYS 70 H -0.00 0.66 -0.08 -0.55 8.42 8.45 2gvsA19 LYS 70 HA 0.03 0.06 0.51 -0.75 4.32 4.17 2gvsA19 LYS 70 HB2 0.14 -0.04 0.03 -0.04 1.87 1.97 2gvsA19 LYS 70 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 2gvsA19 LYS 70 HG2 0.01 0.16 0.08 -0.04 1.46 1.66 2gvsA19 LYS 70 HG3 -0.00 -0.06 -0.12 -0.04 1.46 1.24 2gvsA19 LYS 70 HD2 0.00 0.01 -0.16 -0.04 1.69 1.50 2gvsA19 LYS 70 HD3 -0.02 -0.09 -0.06 -0.04 1.68 1.47 2gvsA19 LYS 70 HE2 -0.07 -0.04 -0.09 -0.04 2.99 2.76 2gvsA19 LYS 70 HE3 0.03 0.04 -0.05 -0.04 2.99 2.97 2gvsA19 VAL 71 H 0.02 0.33 -0.29 -0.55 8.24 7.75 2gvsA19 VAL 71 HA 0.05 -0.03 0.28 -0.75 4.13 3.68 2gvsA19 VAL 71 HB 0.00 0.14 0.25 -0.04 2.12 2.48 2gvsA19 VAL 71 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.80 2gvsA19 VAL 71 HG23 -0.08 -0.05 0.05 -0.04 0.95 0.84 2gvsA19 LEU 72 H -0.02 0.74 -0.05 -0.55 8.37 8.48 2gvsA19 LEU 72 HA -0.05 -0.04 0.35 -0.75 4.35 3.86 2gvsA19 LEU 72 HB2 -0.01 -0.05 0.06 -0.04 1.64 1.60 2gvsA19 LEU 72 HB3 -0.14 0.21 0.11 -0.04 1.64 1.78 2gvsA19 LEU 72 HG -0.45 -0.08 -0.12 -0.04 1.64 0.94 2gvsA19 LEU 72 HD13 -0.55 -0.00 -0.07 -0.04 0.93 0.27 2gvsA19 LEU 72 HD23 -0.67 0.06 -0.11 -0.04 0.89 0.12 2gvsA19 LYS 73 H -0.11 0.38 -0.37 -0.55 8.42 7.76 2gvsA19 LYS 73 HA -0.22 0.04 0.28 -0.75 4.32 3.67 2gvsA19 LYS 73 HB2 -0.15 0.05 0.10 -0.04 1.87 1.82 2gvsA19 LYS 73 HB3 -0.18 0.15 0.17 -0.04 1.79 1.90 2gvsA19 LYS 73 HG2 -0.17 -0.01 -0.00 -0.04 1.46 1.24 2gvsA19 LYS 73 HG3 -0.27 -0.02 -0.18 -0.04 1.46 0.95 2gvsA19 LYS 73 HD2 -0.12 0.00 -0.01 -0.04 1.69 1.53 2gvsA19 LYS 73 HD3 -0.15 -0.05 0.06 -0.04 1.68 1.51 2gvsA19 LYS 73 HE2 -0.00 0.08 0.06 -0.04 2.99 3.09 2gvsA19 LYS 73 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.87 2gvsA19 HIS 74 H 0.06 0.41 -0.02 -0.55 8.41 8.32 2gvsA19 HIS 74 HA 0.07 0.05 0.50 -0.75 4.63 4.49 2gvsA19 HIS 74 HB2 -0.00 0.03 0.13 -0.04 3.26 3.39 2gvsA19 HIS 74 HB3 0.10 0.05 0.03 -0.04 3.20 3.34 2gvsA19 HIS 74 HD2 0.09 0.03 -0.03 -0.04 6.97 7.01 2gvsA19 HIS 74 HE1 -0.02 -0.07 -0.05 -0.04 7.75 7.56 2gvsA19 LEU 75 H 0.05 0.71 -0.10 -0.55 8.37 8.49 2gvsA19 LEU 75 HA 0.09 -0.02 0.31 -0.75 4.35 3.97 2gvsA19 LEU 75 HB2 0.02 0.17 0.09 -0.04 1.64 1.88 2gvsA19 LEU 75 HB3 0.16 -0.03 -0.05 -0.04 1.64 1.68 2gvsA19 LEU 75 HG 0.12 -0.05 -0.03 -0.04 1.64 1.63 2gvsA19 LEU 75 HD13 0.03 0.03 -0.07 -0.04 0.93 0.88 2gvsA19 LEU 75 HD23 0.13 -0.01 -0.13 -0.04 0.89 0.84 2gvsA19 ILE 76 H -0.35 0.54 -0.13 -0.55 8.25 7.76 2gvsA19 ILE 76 HA -0.34 -0.03 0.37 -0.75 4.18 3.42 2gvsA19 ILE 76 HB -1.83 -0.02 0.08 -0.04 1.89 0.07 2gvsA19 ILE 76 HG12 -0.59 -0.06 0.09 -0.04 1.49 0.89 2gvsA19 ILE 76 HG13 -0.84 -0.07 0.03 -0.04 1.21 0.29 2gvsA19 ILE 76 HG23 -0.38 0.05 0.04 -0.04 0.93 0.59 2gvsA19 ILE 76 HD13 -0.17 0.03 -0.02 -0.04 0.88 0.68 2gvsA19 ASN 77 H -0.17 0.39 -0.29 -0.55 8.53 7.92 2gvsA19 ASN 77 HA -0.18 0.02 0.48 -0.75 4.76 4.32 2gvsA19 ASN 77 HB2 -0.21 0.08 0.20 -0.04 2.88 2.92 2gvsA19 ASN 77 HB3 -0.46 -0.05 0.03 -0.04 2.79 2.26 2gvsA19 ASN 77 HD21 -0.19 0.41 0.11 -0.04 7.03 7.32 2gvsA19 ASN 77 HD22 -0.15 -0.05 -0.03 -0.04 7.74 7.47 2gvsA19 HIS 78 H 0.02 0.51 -0.09 -0.55 8.41 8.31 2gvsA19 HIS 78 HA 0.00 0.12 0.76 -0.75 4.63 4.77 2gvsA19 HIS 78 HB2 0.02 0.08 0.03 -0.04 3.26 3.36 2gvsA19 HIS 78 HB3 0.02 -0.10 0.06 -0.04 3.20 3.13 2gvsA19 HIS 78 HD2 0.10 -0.01 0.06 -0.04 6.97 7.08 2gvsA19 HIS 78 HE1 0.02 -0.03 0.00 -0.04 7.75 7.70 2gvsA19 LYS 79 H 0.09 0.58 0.06 -0.55 8.42 8.59 2gvsA19 LYS 79 HA 0.08 0.10 0.71 -0.75 4.32 4.45 2gvsA19 LYS 79 HB2 0.12 0.08 0.14 -0.04 1.87 2.16 2gvsA19 LYS 79 HB3 0.11 -0.19 0.19 -0.04 1.79 1.86 2gvsA19 LYS 79 HG2 0.08 0.13 -0.25 -0.04 1.46 1.38 2gvsA19 LYS 79 HG3 0.07 -0.05 -0.05 -0.04 1.46 1.39 2gvsA19 LYS 79 HD2 0.05 -0.01 0.00 -0.04 1.69 1.69 2gvsA19 LYS 79 HD3 0.06 -0.09 0.03 -0.04 1.68 1.64 2gvsA19 LYS 79 HE2 0.06 -0.13 0.10 -0.04 2.99 2.98 2gvsA19 LYS 79 HE3 0.06 0.27 0.19 -0.04 2.99 3.47 2gvsA19 PRO 80 HA 0.20 0.11 0.35 -0.51 4.44 4.59 2gvsA19 PRO 80 HB2 0.05 -0.03 -0.01 -0.04 2.28 2.26 2gvsA19 PRO 80 HB3 0.02 0.25 0.12 -0.04 2.02 2.37 2gvsA19 PRO 80 HG2 0.03 -0.09 0.04 -0.04 2.03 1.97 2gvsA19 PRO 80 HG3 0.00 0.13 -0.01 -0.04 2.03 2.11 2gvsA19 PRO 80 HD2 0.05 0.13 -0.11 -0.04 3.68 3.72 2gvsA19 PRO 80 HD3 0.02 0.23 -0.37 -0.04 3.65 3.49 2gvsA19 ASP 81 H 0.07 0.18 -0.13 -0.55 8.40 7.98 2gvsA19 ASP 81 HA 0.04 0.11 0.39 -0.75 4.63 4.42 2gvsA19 ASP 81 HB2 0.03 0.04 0.06 -0.04 2.71 2.80 2gvsA19 ASP 81 HB3 0.04 -0.02 0.03 -0.04 2.70 2.70 2gvsA19 VAL 82 H 0.09 0.12 -0.28 -0.55 8.24 7.62 2gvsA19 VAL 82 HA 0.02 0.13 0.61 -0.75 4.13 4.14 2gvsA19 VAL 82 HB 0.09 0.06 0.09 -0.04 2.12 2.32 2gvsA19 VAL 82 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.89 2gvsA19 VAL 82 HG23 0.04 0.00 -0.03 -0.04 0.95 0.92 2gvsA19 TRP 83 H 0.25 0.73 0.02 -0.55 7.97 8.43 2gvsA19 TRP 83 HA -0.02 -0.04 0.40 -0.75 4.62 4.21 2gvsA19 TRP 83 HB2 0.02 0.02 -0.14 -0.04 3.23 3.09 2gvsA19 TRP 83 HB3 0.01 0.13 0.14 -0.04 3.23 3.46 2gvsA19 TRP 83 HD1 -0.00 0.09 -0.03 -0.04 7.22 7.24 2gvsA19 TRP 83 HE1 0.00 -0.02 -0.06 -0.04 10.20 10.08 2gvsA19 TRP 83 HE3 0.02 -0.00 -0.01 -0.04 7.59 7.56 2gvsA19 TRP 83 HZ2 0.10 -0.04 0.00 -0.04 7.44 7.46 2gvsA19 TRP 83 HZ3 0.08 0.01 -0.04 -0.04 7.13 7.15 2gvsA19 TRP 83 HH2 0.37 0.02 -0.04 -0.04 7.19 7.49 2gvsA19 ALA 84 H 0.03 0.50 -0.27 -0.55 8.40 8.12 2gvsA19 ALA 84 HA -0.38 -0.03 0.31 -0.75 4.34 3.49 2gvsA19 ALA 84 HB3 -0.04 0.07 0.06 -0.04 1.41 1.46 2gvsA19 GLN 85 H -0.15 0.35 -0.57 -0.55 8.47 7.56 2gvsA19 GLN 85 HA -0.13 0.07 0.55 -0.75 4.36 4.10 2gvsA19 GLN 85 HB2 -0.09 0.07 0.11 -0.04 2.15 2.20 2gvsA19 GLN 85 HB3 -0.08 0.02 0.08 -0.04 2.02 2.01 2gvsA19 GLN 85 HG2 -0.06 -0.03 -0.01 -0.04 2.40 2.26 2gvsA19 GLN 85 HG3 -0.05 0.11 0.17 -0.04 2.39 2.58 2gvsA19 GLN 85 HE21 -0.01 0.08 -0.04 -0.04 6.97 6.96 2gvsA19 GLN 85 HE22 -0.01 -0.05 -0.03 -0.04 7.69 7.57 2gvsA19 LEU 86 H -0.29 0.35 -0.03 -0.55 8.37 7.86 2gvsA19 LEU 86 HA -0.47 0.07 0.44 -0.75 4.35 3.64 2gvsA19 LEU 86 HB2 -0.20 0.00 0.11 -0.04 1.64 1.51 2gvsA19 LEU 86 HB3 -0.63 0.04 0.22 -0.04 1.64 1.23 2gvsA19 LEU 86 HG 0.04 -0.04 -0.03 -0.04 1.64 1.58 2gvsA19 LEU 86 HD13 -0.35 -0.02 -0.21 -0.04 0.93 0.31 2gvsA19 LEU 86 HD23 -0.68 0.00 -0.02 -0.04 0.89 0.16 2gvsA19 LYS 87 H -1.05 0.59 0.02 -0.55 8.42 7.42 2gvsA19 LYS 87 HA -0.34 -0.04 0.18 -0.75 4.32 3.37 2gvsA19 LYS 87 HB2 -0.35 -0.04 0.01 -0.04 1.87 1.44 2gvsA19 LYS 87 HB3 -1.13 -0.05 0.04 -0.04 1.79 0.60 2gvsA19 LYS 87 HG2 -2.00 0.02 -0.18 -0.04 1.46 -0.74 2gvsA19 LYS 87 HG3 -0.68 0.13 -0.01 -0.04 1.46 0.86 2gvsA19 LYS 87 HD2 -0.14 -0.11 -0.07 -0.04 1.69 1.32 2gvsA19 LYS 87 HD3 -0.25 -0.02 -0.09 -0.04 1.68 1.29 2gvsA19 LYS 87 HE2 -0.21 0.02 -0.24 -0.04 2.99 2.52 2gvsA19 LYS 87 HE3 -0.10 -0.04 -0.07 -0.04 2.99 2.74 2gvsA19 ALA 88 H -0.30 0.23 -0.67 -0.55 8.40 7.12 2gvsA19 ALA 88 HA -0.11 0.04 0.36 -0.75 4.34 3.88 2gvsA19 ALA 88 HB3 -0.11 0.05 0.11 -0.04 1.41 1.42 2gvsA19 LYS 89 H -0.08 0.42 -0.07 -0.55 8.42 8.14 2gvsA19 LYS 89 HA 0.03 0.07 0.59 -0.75 4.32 4.26 2gvsA19 LYS 89 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 2gvsA19 LYS 89 HB3 0.14 0.04 0.10 -0.04 1.79 2.03 2gvsA19 LYS 89 HG2 0.11 -0.03 0.00 -0.04 1.46 1.51 2gvsA19 LYS 89 HG3 0.05 -0.03 0.08 -0.04 1.46 1.51 2gvsA19 LYS 89 HD2 0.05 -0.05 0.02 -0.04 1.69 1.66 2gvsA19 LYS 89 HD3 0.03 0.04 0.03 -0.04 1.68 1.74 2gvsA19 LYS 89 HE2 0.07 0.10 0.03 -0.04 2.99 3.15 2gvsA19 LYS 89 HE3 0.15 0.02 0.00 -0.04 2.99 3.12 2gvsA19 TYR 90 H 0.14 0.56 -0.04 -0.55 8.29 8.40 2gvsA19 TYR 90 HA 0.04 0.08 0.48 -0.75 4.56 4.40 2gvsA19 TYR 90 HB2 -0.04 0.04 -0.14 -0.04 3.06 2.88 2gvsA19 TYR 90 HB3 0.10 -0.08 -0.04 -0.04 2.98 2.91 2gvsA19 TYR 90 HD2 0.05 -0.06 -0.19 -0.04 7.15 6.91 2gvsA19 TYR 90 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.81 2gvsA19 ASP 91 H 0.04 0.46 -0.38 -0.55 8.40 7.97 2gvsA19 ASP 91 HA 0.02 0.11 0.69 -0.75 4.63 4.69 2gvsA19 ASP 91 HB2 0.08 0.08 -0.17 -0.04 2.71 2.67 2gvsA19 ASP 91 HB3 -0.12 0.11 0.21 -0.04 2.70 2.86 2gvsA19 PRO 92 HA -0.04 0.25 0.39 -0.51 4.44 4.53 2gvsA19 PRO 92 HB2 -0.01 -0.02 0.10 -0.04 2.28 2.31 2gvsA19 PRO 92 HB3 -0.01 0.15 0.16 -0.04 2.02 2.29 2gvsA19 PRO 92 HG2 0.00 -0.05 0.02 -0.04 2.03 1.95 2gvsA19 PRO 92 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 2gvsA19 PRO 92 HD2 0.04 0.05 0.06 -0.04 3.68 3.79 2gvsA19 PRO 92 HD3 0.03 0.31 -0.16 -0.04 3.65 3.80 2gvsA19 ASP 93 H -0.10 -0.05 -0.52 -0.55 8.40 7.18 2gvsA19 ASP 93 HA -0.05 0.24 0.78 -0.75 4.63 4.84 2gvsA19 ASP 93 HB2 -0.08 -0.09 0.04 -0.04 2.71 2.53 2gvsA19 ASP 93 HB3 -0.05 0.02 0.10 -0.04 2.70 2.73 2gvsA19 GLY 94 H -0.17 0.41 -0.04 -0.55 8.43 8.09 2gvsA19 GLY 94 HA2 -0.17 -0.00 0.37 -0.51 4.01 3.70 2gvsA19 GLY 94 HA3 -0.10 0.14 0.44 -0.51 4.01 3.98 2gvsA19 THR 95 H -0.31 0.03 -0.33 -0.55 8.28 7.12 2gvsA19 THR 95 HA -0.08 0.15 0.26 -0.75 4.39 3.97 2gvsA19 THR 95 HB -0.18 -0.02 0.03 -0.04 4.32 4.11 2gvsA19 THR 95 HG23 0.07 0.02 -0.00 -0.04 1.22 1.26 2gvsA19 TYR 96 H -0.75 -0.09 -0.18 -0.55 8.29 6.72 2gvsA19 TYR 96 HA 0.03 0.22 0.81 -0.75 4.56 4.87 2gvsA19 TYR 96 HB2 0.15 0.03 0.04 -0.04 3.06 3.24 2gvsA19 TYR 96 HB3 0.07 0.10 -0.03 -0.04 2.98 3.08 2gvsA19 TYR 96 HD2 0.12 0.01 -0.13 -0.04 7.15 7.11 2gvsA19 TYR 96 HE2 0.08 0.07 0.00 -0.04 6.85 6.96 2gvsA19 SER 97 H -0.20 -0.01 -0.03 -0.55 8.46 7.66 2gvsA19 SER 97 HA 0.09 0.11 0.40 -0.75 4.49 4.34 2gvsA19 SER 97 HB2 0.30 0.02 0.07 -0.04 3.95 4.30 2gvsA19 SER 97 HB3 0.04 0.06 0.13 -0.04 3.93 4.11 2gvsA19 LYS 98 H -0.11 0.29 -0.20 -0.55 8.42 7.84 2gvsA19 LYS 98 HA -0.10 -0.11 0.33 -0.75 4.32 3.68 2gvsA19 LYS 98 HB2 -0.06 0.19 0.01 -0.04 1.87 1.96 2gvsA19 LYS 98 HB3 -0.05 0.03 -0.00 -0.04 1.79 1.73 2gvsA19 LYS 98 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.36 2gvsA19 LYS 98 HG3 -0.04 -0.05 0.04 -0.04 1.46 1.37 2gvsA19 LYS 98 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 2gvsA19 LYS 98 HD3 -0.04 0.16 0.03 -0.04 1.68 1.78 2gvsA19 LYS 98 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.94 2gvsA19 LYS 98 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2gvsA19 LYS 99 H -0.21 0.37 -0.59 -0.55 8.42 7.43 2gvsA19 LYS 99 HA -0.02 0.06 0.39 -0.75 4.32 4.00 2gvsA19 LYS 99 HB2 0.14 0.11 0.08 -0.04 1.87 2.16 2gvsA19 LYS 99 HB3 0.14 -0.02 0.09 -0.04 1.79 1.96 2gvsA19 LYS 99 HG2 0.06 -0.03 0.09 -0.04 1.46 1.55 2gvsA19 LYS 99 HG3 0.14 -0.01 0.09 -0.04 1.46 1.64 2gvsA19 LYS 99 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 2gvsA19 LYS 99 HD3 0.06 0.04 0.04 -0.04 1.68 1.78 2gvsA19 LYS 99 HE2 0.08 -0.00 0.03 -0.04 2.99 3.05 2gvsA19 LYS 99 HE3 0.06 -0.00 0.06 -0.04 2.99 3.07 2gvsA19 TYR 100 H -0.87 0.24 -0.22 -0.55 8.29 6.89 2gvsA19 TYR 100 HA -0.03 0.15 0.66 -0.75 4.56 4.59 2gvsA19 TYR 100 HB2 -0.10 -0.02 0.01 -0.04 3.06 2.90 2gvsA19 TYR 100 HB3 -0.03 0.08 -0.07 -0.04 2.98 2.92 2gvsA19 TYR 100 HD2 -0.11 0.00 -0.22 -0.04 7.15 6.78 2gvsA19 TYR 100 HE2 0.18 -0.01 -0.04 -0.04 6.85 6.94 2gvsA19 GLU 101 H -0.49 0.54 0.21 -0.55 8.60 8.32 2gvsA19 GLU 101 HA -0.11 0.07 0.52 -0.75 4.29 4.02 2gvsA19 GLU 101 HB2 0.29 0.03 0.00 -0.04 2.09 2.37 2gvsA19 GLU 101 HB3 -0.00 -0.05 -0.18 -0.04 1.99 1.72 2gvsA19 GLU 101 HG2 0.12 -0.01 -0.25 -0.04 2.34 2.16 2gvsA19 GLU 101 HG3 0.43 -0.01 -0.02 -0.04 2.34 2.71 2gvsA19 ASP 102 H -0.07 0.29 -0.10 -0.55 8.40 7.96 2gvsA19 ASP 102 HA 0.00 0.03 0.25 -0.75 4.63 4.16 2gvsA19 ASP 102 HB2 -0.03 -0.02 0.15 -0.04 2.71 2.77 2gvsA19 ASP 102 HB3 -0.02 0.10 -0.02 -0.04 2.70 2.72 2gvsA19 ARG 103 H -0.03 0.13 -0.73 -0.55 8.46 7.27 2gvsA19 ARG 103 HA -0.01 0.03 0.34 -0.75 4.34 3.95 2gvsA19 ARG 103 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.89 2gvsA19 ARG 103 HB3 -0.04 0.09 0.01 -0.04 1.80 1.82 2gvsA19 ARG 103 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.58 2gvsA19 ARG 103 HG3 -0.04 -0.01 -0.04 -0.04 1.67 1.54 2gvsA19 ARG 103 HD2 -0.01 0.01 0.07 -0.04 3.22 3.25 2gvsA19 ARG 103 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 2gvsA19 GLU 104 H -0.03 0.28 -0.29 -0.55 8.60 8.01 2gvsA19 GLU 104 HA -0.03 0.18 0.80 -0.75 4.29 4.48 2gvsA19 GLU 104 HB2 -0.07 -0.00 0.07 -0.04 2.09 2.04 2gvsA19 GLU 104 HB3 -0.07 -0.03 0.03 -0.04 1.99 1.88 2gvsA19 GLU 104 HG2 -0.09 -0.02 -0.20 -0.04 2.34 1.99 2gvsA19 GLU 104 HG3 -0.12 0.01 -0.08 -0.04 2.34 2.11 2gvsA19 LYS 105 H -0.01 0.42 0.13 -0.55 8.42 8.41 2gvsA19 LYS 105 HA 0.02 -0.02 0.21 -0.75 4.32 3.78 2gvsA19 LYS 105 HB2 0.08 -0.03 0.05 -0.04 1.87 1.92 2gvsA19 LYS 105 HB3 0.04 -0.01 -0.02 -0.04 1.79 1.75 2gvsA19 LYS 105 HG2 0.06 0.11 -0.56 -0.04 1.46 1.03 2gvsA19 LYS 105 HG3 0.17 0.06 -0.19 -0.04 1.46 1.45 2gvsA19 LYS 105 HD2 0.08 -0.00 -0.09 -0.04 1.69 1.63 2gvsA19 LYS 105 HD3 0.12 -0.08 -0.05 -0.04 1.68 1.64 2gvsA19 LYS 105 HE2 0.03 0.27 -0.01 -0.04 2.99 3.25 2gvsA19 LYS 105 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 2gvsA19 GLU 106 H -0.07 0.07 -0.47 -0.55 8.60 7.59 2gvsA19 GLU 106 HA -0.36 0.11 0.19 -0.75 4.29 3.48 2gvsA19 GLU 106 HB2 -0.07 -0.06 0.04 -0.04 2.09 1.95 2gvsA19 GLU 106 HB3 -0.12 -0.02 0.04 -0.04 1.99 1.85 2gvsA19 GLU 106 HG2 -0.07 0.07 0.03 -0.04 2.34 2.33 2gvsA19 GLU 106 HG3 -0.07 -0.04 -0.06 -0.04 2.34 2.13 2gvsA19 LEU 107 H -0.08 0.04 -0.36 -0.55 8.37 7.42 2gvsA19 LEU 107 HA -0.09 0.09 0.65 -0.75 4.35 4.24 2gvsA19 LEU 107 HB2 -0.01 -0.07 0.01 -0.04 1.64 1.53 2gvsA19 LEU 107 HB3 0.01 -0.04 0.08 -0.04 1.64 1.64 2gvsA19 LEU 107 HG 0.00 0.05 0.01 -0.04 1.64 1.66 2gvsA19 LEU 107 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.90 2gvsA19 LEU 107 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2gvsA19 HIS 108 H -0.29 0.39 0.00 -0.55 8.41 7.97 2gvsA19 HIS 108 HA 0.01 0.08 0.48 -0.75 4.63 4.44 2gvsA19 HIS 108 HB2 0.00 -0.01 0.03 -0.04 3.26 3.25 2gvsA19 HIS 108 HB3 0.00 -0.14 0.09 -0.04 3.20 3.11 2gvsA19 HIS 108 HD2 0.00 0.01 -0.02 -0.04 6.97 6.92 2gvsA19 HIS 108 HE1 -0.00 -0.05 0.02 -0.04 7.75 7.67 2gvsA19 GLN 109 H 0.10 0.09 0.04 -0.55 8.47 8.16 2gvsA19 GLN 109 HA 0.04 0.22 0.59 -0.75 4.36 4.46 2gvsA19 GLN 109 HB2 0.02 0.01 0.04 -0.04 2.15 2.17 2gvsA19 GLN 109 HB3 0.03 0.08 -0.11 -0.04 2.02 1.98 2gvsA19 GLN 109 HG2 0.03 -0.01 0.05 -0.04 2.40 2.44 2gvsA19 GLN 109 HG3 0.02 -0.01 0.05 -0.04 2.39 2.40 2gvsA19 GLN 109 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2gvsA19 GLN 109 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65