============================================================================= 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 -15.419 -15.056 5.268 -99.200 -91.000 TYR 8 0.840 -6.355 -15.158 1.661 -99.200 -91.000 TYR 26 0.840 1.095 -8.336 -1.563 -99.200 -91.000 HIS 74 0.900 4.566 -0.539 9.533 -99.200 -91.000 HIS 78 0.900 10.719 0.149 7.064 -99.200 -91.000 TRP 83 1.040 4.707 7.847 0.110 -99.200 -91.000 TRP6 83 1.020 2.400 7.257 0.381 -99.200 -91.000 TYR 90 0.840 -3.414 4.779 -5.174 -99.200 -91.000 TYR 96 0.840 -6.206 13.093 -0.600 -99.200 -91.000 TYR 100 0.840 -0.375 9.561 4.862 -99.200 -91.000 HIS 108 0.900 17.995 17.904 -0.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gvsA1 GLU 1 HA 0.01 -0.12 0.23 -0.75 4.29 3.65 2gvsA1 GLU 1 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 2gvsA1 GLU 1 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 2gvsA1 GLU 1 HG2 0.01 0.00 0.04 -0.04 2.34 2.34 2gvsA1 GLU 1 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 2gvsA1 GLU 2 H 0.01 0.03 0.09 -0.55 8.60 8.19 2gvsA1 GLU 2 HA -0.12 0.10 0.61 -0.75 4.29 4.12 2gvsA1 GLU 2 HB2 0.04 -0.03 0.05 -0.04 2.09 2.11 2gvsA1 GLU 2 HB3 -0.31 -0.00 0.09 -0.04 1.99 1.73 2gvsA1 GLU 2 HG2 0.01 -0.01 0.06 -0.04 2.34 2.37 2gvsA1 GLU 2 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 2gvsA1 LYS 3 H -0.40 0.20 0.22 -0.55 8.42 7.89 2gvsA1 LYS 3 HA -0.13 0.12 0.74 -0.75 4.32 4.30 2gvsA1 LYS 3 HB2 -0.13 0.00 0.05 -0.04 1.87 1.75 2gvsA1 LYS 3 HB3 -0.07 -0.07 0.04 -0.04 1.79 1.65 2gvsA1 LYS 3 HG2 -0.05 0.21 -0.40 -0.04 1.46 1.18 2gvsA1 LYS 3 HG3 -0.03 -0.09 -0.02 -0.04 1.46 1.28 2gvsA1 LYS 3 HD2 0.02 -0.11 0.08 -0.04 1.69 1.64 2gvsA1 LYS 3 HD3 0.02 0.17 0.11 -0.04 1.68 1.93 2gvsA1 LYS 3 HE2 0.01 0.13 -0.04 -0.04 2.99 3.05 2gvsA1 LYS 3 HE3 0.01 -0.14 0.02 -0.04 2.99 2.84 2gvsA1 TYR 4 H 0.04 0.21 0.18 -0.55 8.29 8.17 2gvsA1 TYR 4 HA -0.01 0.14 0.75 -0.75 4.56 4.69 2gvsA1 TYR 4 HB2 -0.01 0.06 0.00 -0.04 3.06 3.06 2gvsA1 TYR 4 HB3 -0.03 -0.05 0.14 -0.04 2.98 2.99 2gvsA1 TYR 4 HD2 0.00 -0.01 -0.06 -0.04 7.15 7.04 2gvsA1 TYR 4 HE2 0.00 0.02 -0.09 -0.04 6.85 6.75 2gvsA1 THR 5 H 0.13 0.14 0.16 -0.55 8.28 8.15 2gvsA1 THR 5 HA 0.04 0.02 0.50 -0.75 4.39 4.19 2gvsA1 THR 5 HB 0.01 0.01 0.01 -0.04 4.32 4.31 2gvsA1 THR 5 HG23 0.03 0.02 0.05 -0.04 1.22 1.27 2gvsA1 THR 6 H 0.04 0.11 0.14 -0.55 8.28 8.02 2gvsA1 THR 6 HA 0.13 0.16 0.43 -0.75 4.39 4.35 2gvsA1 THR 6 HB 0.05 -0.05 0.28 -0.04 4.32 4.56 2gvsA1 THR 6 HG23 0.10 -0.02 0.05 -0.04 1.22 1.31 2gvsA1 LYS 7 H -0.10 0.56 0.20 -0.55 8.42 8.52 2gvsA1 LYS 7 HA 0.04 0.35 0.81 -0.75 4.32 4.76 2gvsA1 LYS 7 HB2 -0.03 -0.03 0.05 -0.04 1.87 1.82 2gvsA1 LYS 7 HB3 -0.03 -0.04 -0.29 -0.04 1.79 1.38 2gvsA1 LYS 7 HG2 -0.13 -0.04 -0.21 -0.04 1.46 1.03 2gvsA1 LYS 7 HG3 -0.07 0.01 -0.07 -0.04 1.46 1.28 2gvsA1 LYS 7 HD2 -0.09 -0.06 -0.06 -0.04 1.69 1.44 2gvsA1 LYS 7 HD3 -0.21 0.13 0.09 -0.04 1.68 1.65 2gvsA1 LYS 7 HE2 -0.24 0.03 0.06 -0.04 2.99 2.80 2gvsA1 LYS 7 HE3 -0.30 -0.03 0.02 -0.04 2.99 2.64 2gvsA1 TYR 8 H 0.10 0.37 0.11 -0.55 8.29 8.32 2gvsA1 TYR 8 HA 0.01 0.10 0.65 -0.75 4.56 4.56 2gvsA1 TYR 8 HB2 0.03 -0.04 0.00 -0.04 3.06 3.01 2gvsA1 TYR 8 HB3 0.02 0.04 -0.00 -0.04 2.98 2.99 2gvsA1 TYR 8 HD2 0.02 -0.06 -0.18 -0.04 7.15 6.89 2gvsA1 TYR 8 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 2gvsA1 ASP 9 H 0.03 0.18 0.08 -0.55 8.40 8.15 2gvsA1 ASP 9 HA 0.02 0.04 0.33 -0.75 4.63 4.27 2gvsA1 ASP 9 HB2 0.07 0.06 -0.12 -0.04 2.71 2.68 2gvsA1 ASP 9 HB3 0.04 0.06 0.14 -0.04 2.70 2.89 2gvsA1 ASN 10 H 0.02 0.01 -0.12 -0.55 8.53 7.89 2gvsA1 ASN 10 HA 0.01 -0.03 0.24 -0.75 4.76 4.22 2gvsA1 ASN 10 HB2 0.01 -0.04 -0.03 -0.04 2.88 2.77 2gvsA1 ASN 10 HB3 0.01 0.16 0.09 -0.04 2.79 3.01 2gvsA1 ASN 10 HD21 0.00 0.03 0.05 -0.04 7.03 7.08 2gvsA1 ASN 10 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 2gvsA1 VAL 11 H 0.05 0.03 -0.14 -0.55 8.24 7.63 2gvsA1 VAL 11 HA 0.02 0.09 0.57 -0.75 4.13 4.06 2gvsA1 VAL 11 HB 0.11 -0.03 0.01 -0.04 2.12 2.17 2gvsA1 VAL 11 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.93 2gvsA1 VAL 11 HG23 0.05 0.07 -0.17 -0.04 0.95 0.87 2gvsA1 ASN 12 H 0.01 0.25 0.18 -0.55 8.53 8.43 2gvsA1 ASN 12 HA 0.06 0.33 0.64 -0.75 4.76 5.04 2gvsA1 ASN 12 HB2 0.00 -0.02 0.00 -0.04 2.88 2.82 2gvsA1 ASN 12 HB3 0.00 -0.16 0.11 -0.04 2.79 2.70 2gvsA1 ASN 12 HD21 0.03 0.18 -0.47 -0.04 7.03 6.73 2gvsA1 ASN 12 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.64 2gvsA1 LEU 13 H 0.02 0.27 0.18 -0.55 8.37 8.30 2gvsA1 LEU 13 HA -0.04 0.07 0.45 -0.75 4.35 4.07 2gvsA1 LEU 13 HB2 0.00 0.02 0.19 -0.04 1.64 1.81 2gvsA1 LEU 13 HB3 -0.03 0.09 -0.01 -0.04 1.64 1.64 2gvsA1 LEU 13 HG 0.03 -0.02 0.04 -0.04 1.64 1.65 2gvsA1 LEU 13 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 2gvsA1 LEU 13 HD23 -0.02 0.01 0.01 -0.04 0.89 0.84 2gvsA1 ASP 14 H -0.03 0.11 -0.17 -0.55 8.40 7.76 2gvsA1 ASP 14 HA -0.09 0.11 0.35 -0.75 4.63 4.25 2gvsA1 ASP 14 HB2 -0.03 -0.03 0.02 -0.04 2.71 2.63 2gvsA1 ASP 14 HB3 -0.04 0.09 0.01 -0.04 2.70 2.72 2gvsA1 GLU 15 H -0.05 0.20 -0.38 -0.55 8.60 7.83 2gvsA1 GLU 15 HA -0.07 0.13 0.55 -0.75 4.29 4.15 2gvsA1 GLU 15 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.07 2gvsA1 GLU 15 HB3 -0.05 0.05 0.13 -0.04 1.99 2.08 2gvsA1 GLU 15 HG2 -0.03 0.06 0.05 -0.04 2.34 2.38 2gvsA1 GLU 15 HG3 -0.06 -0.03 -0.02 -0.04 2.34 2.20 2gvsA1 ILE 16 H -0.11 0.23 -0.17 -0.55 8.25 7.65 2gvsA1 ILE 16 HA -0.24 0.02 0.34 -0.75 4.18 3.55 2gvsA1 ILE 16 HB -0.14 0.11 0.21 -0.04 1.89 2.02 2gvsA1 ILE 16 HG12 -0.14 0.07 -0.05 -0.04 1.49 1.33 2gvsA1 ILE 16 HG13 -0.16 -0.04 -0.08 -0.04 1.21 0.88 2gvsA1 ILE 16 HG23 -0.26 -0.00 -0.12 -0.04 0.93 0.51 2gvsA1 ILE 16 HD13 -0.73 -0.00 -0.08 -0.04 0.88 0.03 2gvsA1 LEU 17 H -0.17 0.32 -0.08 -0.55 8.37 7.90 2gvsA1 LEU 17 HA -0.14 0.06 0.31 -0.75 4.35 3.83 2gvsA1 LEU 17 HB2 -0.44 0.06 -0.10 -0.04 1.64 1.12 2gvsA1 LEU 17 HB3 -0.30 -0.01 0.03 -0.04 1.64 1.32 2gvsA1 LEU 17 HG -0.25 0.06 0.04 -0.04 1.64 1.45 2gvsA1 LEU 17 HD13 -0.73 -0.00 -0.09 -0.04 0.93 0.07 2gvsA1 LEU 17 HD23 -0.17 -0.06 -0.01 -0.04 0.89 0.60 2gvsA1 ALA 18 H -0.15 0.16 -0.38 -0.55 8.40 7.48 2gvsA1 ALA 18 HA -0.14 0.07 0.44 -0.75 4.34 3.96 2gvsA1 ALA 18 HB3 -0.08 -0.00 0.14 -0.04 1.41 1.42 2gvsA1 ASN 19 H -0.11 0.45 -0.37 -0.55 8.53 7.95 2gvsA1 ASN 19 HA -0.06 0.12 0.83 -0.75 4.76 4.89 2gvsA1 ASN 19 HB2 -0.07 0.05 0.05 -0.04 2.88 2.88 2gvsA1 ASN 19 HB3 -0.08 -0.06 0.22 -0.04 2.79 2.83 2gvsA1 ASN 19 HD21 -0.04 0.03 0.01 -0.04 7.03 7.00 2gvsA1 ASN 19 HD22 -0.02 0.02 0.02 -0.04 7.74 7.71 2gvsA1 ASP 20 H -0.06 0.33 0.02 -0.55 8.40 8.15 2gvsA1 ASP 20 HA -0.04 0.07 0.41 -0.75 4.63 4.32 2gvsA1 ASP 20 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 2gvsA1 ASP 20 HB3 -0.03 0.14 0.11 -0.04 2.70 2.87 2gvsA1 ARG 21 H -0.03 0.10 -0.34 -0.55 8.46 7.63 2gvsA1 ARG 21 HA 0.00 0.09 0.45 -0.75 4.34 4.13 2gvsA1 ARG 21 HB2 -0.01 0.01 -0.00 -0.04 1.90 1.86 2gvsA1 ARG 21 HB3 0.00 0.04 0.05 -0.04 1.80 1.86 2gvsA1 ARG 21 HG2 -0.00 0.03 0.03 -0.04 1.67 1.68 2gvsA1 ARG 21 HG3 -0.02 -0.05 0.05 -0.04 1.67 1.61 2gvsA1 ARG 21 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 2gvsA1 ARG 21 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2gvsA1 LEU 22 H -0.05 0.34 -0.18 -0.55 8.37 7.94 2gvsA1 LEU 22 HA 0.01 0.06 0.63 -0.75 4.35 4.30 2gvsA1 LEU 22 HB2 -0.20 0.22 0.17 -0.04 1.64 1.79 2gvsA1 LEU 22 HB3 -0.27 -0.10 0.03 -0.04 1.64 1.26 2gvsA1 LEU 22 HG -0.06 -0.03 0.07 -0.04 1.64 1.58 2gvsA1 LEU 22 HD13 -0.09 0.02 -0.11 -0.04 0.93 0.71 2gvsA1 LEU 22 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2gvsA1 LEU 23 H -0.10 0.52 0.03 -0.55 8.37 8.27 2gvsA1 LEU 23 HA -0.14 -0.05 0.19 -0.75 4.35 3.60 2gvsA1 LEU 23 HB2 -0.08 0.25 0.07 -0.04 1.64 1.84 2gvsA1 LEU 23 HB3 -0.01 0.03 0.09 -0.04 1.64 1.71 2gvsA1 LEU 23 HG -0.00 0.04 -0.07 -0.04 1.64 1.57 2gvsA1 LEU 23 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.83 2gvsA1 LEU 23 HD23 -0.11 -0.01 -0.22 -0.04 0.89 0.51 2gvsA1 ASN 24 H 0.02 0.75 -0.08 -0.55 8.53 8.67 2gvsA1 ASN 24 HA 0.05 -0.01 0.33 -0.75 4.76 4.37 2gvsA1 ASN 24 HB2 0.03 0.13 0.11 -0.04 2.88 3.10 2gvsA1 ASN 24 HB3 0.04 -0.02 0.00 -0.04 2.79 2.77 2gvsA1 ASN 24 HD21 0.02 0.52 0.08 -0.04 7.03 7.61 2gvsA1 ASN 24 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.70 2gvsA1 LYS 25 H 0.10 0.35 -0.37 -0.55 8.42 7.94 2gvsA1 LYS 25 HA 0.06 0.03 0.53 -0.75 4.32 4.19 2gvsA1 LYS 25 HB2 0.08 0.01 0.14 -0.04 1.87 2.06 2gvsA1 LYS 25 HB3 0.20 0.19 0.22 -0.04 1.79 2.36 2gvsA1 LYS 25 HG2 0.06 -0.08 -0.14 -0.04 1.46 1.27 2gvsA1 LYS 25 HG3 0.03 0.04 0.08 -0.04 1.46 1.57 2gvsA1 LYS 25 HD2 0.02 -0.03 0.02 -0.04 1.69 1.67 2gvsA1 LYS 25 HD3 0.05 0.01 0.04 -0.04 1.68 1.74 2gvsA1 LYS 25 HE2 0.16 0.11 0.11 -0.04 2.99 3.33 2gvsA1 LYS 25 HE3 0.28 -0.11 0.05 -0.04 2.99 3.17 2gvsA1 TYR 26 H 0.36 0.41 -0.07 -0.55 8.29 8.44 2gvsA1 TYR 26 HA 0.01 -0.07 0.38 -0.75 4.56 4.12 2gvsA1 TYR 26 HB2 0.01 0.16 0.14 -0.04 3.06 3.34 2gvsA1 TYR 26 HB3 0.02 -0.02 0.01 -0.04 2.98 2.95 2gvsA1 TYR 26 HD2 0.00 0.11 0.02 -0.04 7.15 7.24 2gvsA1 TYR 26 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 2gvsA1 VAL 27 H 0.14 0.57 -0.12 -0.55 8.24 8.28 2gvsA1 VAL 27 HA 0.07 0.08 0.54 -0.75 4.13 4.07 2gvsA1 VAL 27 HB 0.05 -0.02 -0.01 -0.04 2.12 2.10 2gvsA1 VAL 27 HG13 0.10 0.02 -0.07 -0.04 0.97 0.97 2gvsA1 VAL 27 HG23 0.06 0.04 -0.00 -0.04 0.95 1.01 2gvsA1 GLN 28 H 0.06 0.47 -0.16 -0.55 8.47 8.28 2gvsA1 GLN 28 HA 0.02 -0.04 0.38 -0.75 4.36 3.97 2gvsA1 GLN 28 HB2 0.03 0.25 0.25 -0.04 2.15 2.65 2gvsA1 GLN 28 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 2gvsA1 GLN 28 HG2 0.01 -0.05 0.02 -0.04 2.40 2.33 2gvsA1 GLN 28 HG3 0.02 -0.02 0.07 -0.04 2.39 2.42 2gvsA1 GLN 28 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2gvsA1 GLN 28 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 2gvsA1 CYS 29 H 0.02 0.28 -0.58 -0.55 8.50 7.67 2gvsA1 CYS 29 HA -0.00 -0.09 0.28 -0.75 4.58 4.01 2gvsA1 CYS 29 HB2 -0.03 -0.05 -0.05 -0.04 2.97 2.81 2gvsA1 CYS 29 HB3 0.01 0.19 -0.01 -0.04 2.97 3.12 2gvsA1 LEU 30 H 0.01 0.36 -0.30 -0.55 8.37 7.90 2gvsA1 LEU 30 HA 0.03 0.20 0.76 -0.75 4.35 4.58 2gvsA1 LEU 30 HB2 0.05 0.01 0.09 -0.04 1.64 1.76 2gvsA1 LEU 30 HB3 0.08 -0.00 -0.10 -0.04 1.64 1.58 2gvsA1 LEU 30 HG -0.10 -0.03 -0.04 -0.04 1.64 1.43 2gvsA1 LEU 30 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 2gvsA1 LEU 30 HD23 -0.09 0.03 -0.15 -0.04 0.89 0.64 2gvsA1 LEU 31 H 0.00 0.17 0.04 -0.55 8.37 8.04 2gvsA1 LEU 31 HA -0.02 0.11 0.63 -0.75 4.35 4.31 2gvsA1 LEU 31 HB2 -0.02 -0.03 0.03 -0.04 1.64 1.58 2gvsA1 LEU 31 HB3 -0.00 0.11 -0.05 -0.04 1.64 1.65 2gvsA1 LEU 31 HG 0.01 0.00 -0.07 -0.04 1.64 1.54 2gvsA1 LEU 31 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 2gvsA1 LEU 31 HD23 0.02 -0.03 -0.12 -0.04 0.89 0.72 2gvsA1 GLU 32 H 0.00 0.42 0.13 -0.55 8.60 8.60 2gvsA1 GLU 32 HA 0.00 0.07 0.56 -0.75 4.29 4.17 2gvsA1 GLU 32 HB2 0.00 0.26 0.14 -0.04 2.09 2.46 2gvsA1 GLU 32 HB3 0.00 -0.18 0.11 -0.04 1.99 1.89 2gvsA1 GLU 32 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 2gvsA1 GLU 32 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 2gvsA1 ASP 33 H 0.00 0.08 0.14 -0.55 8.40 8.07 2gvsA1 ASP 33 HA 0.00 0.18 0.49 -0.75 4.63 4.54 2gvsA1 ASP 33 HB2 0.00 0.02 0.12 -0.04 2.71 2.81 2gvsA1 ASP 33 HB3 0.00 -0.05 0.07 -0.04 2.70 2.68 2gvsA1 ASP 34 H 0.00 0.13 -0.52 -0.55 8.40 7.46 2gvsA1 ASP 34 HA 0.00 0.16 0.67 -0.75 4.63 4.71 2gvsA1 ASP 34 HB2 0.00 -0.02 -0.05 -0.04 2.71 2.60 2gvsA1 ASP 34 HB3 -0.00 -0.15 0.07 -0.04 2.70 2.57 2gvsA1 GLU 35 H -0.00 0.15 0.12 -0.55 8.60 8.32 2gvsA1 GLU 35 HA -0.00 0.24 0.80 -0.75 4.29 4.58 2gvsA1 GLU 35 HB2 -0.00 0.02 0.18 -0.04 2.09 2.25 2gvsA1 GLU 35 HB3 0.00 0.17 -0.11 -0.04 1.99 2.01 2gvsA1 GLU 35 HG2 -0.01 -0.03 -0.10 -0.04 2.34 2.17 2gvsA1 GLU 35 HG3 -0.00 0.05 -0.00 -0.04 2.34 2.34 2gvsA1 SER 36 H -0.01 0.09 0.03 -0.55 8.46 8.02 2gvsA1 SER 36 HA -0.01 0.12 0.43 -0.75 4.49 4.28 2gvsA1 SER 36 HB2 -0.01 0.00 -0.03 -0.04 3.95 3.87 2gvsA1 SER 36 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 2gvsA1 ASN 37 H -0.01 0.04 -0.61 -0.55 8.53 7.40 2gvsA1 ASN 37 HA -0.02 0.08 0.34 -0.75 4.76 4.41 2gvsA1 ASN 37 HB2 -0.01 0.03 -0.23 -0.04 2.88 2.64 2gvsA1 ASN 37 HB3 0.00 0.02 0.04 -0.04 2.79 2.80 2gvsA1 ASN 37 HD21 0.00 0.03 -0.12 -0.04 7.03 6.91 2gvsA1 ASN 37 HD22 0.00 -0.00 -0.12 -0.04 7.74 7.58 2gvsA1 CYS 38 H -0.04 0.35 -0.34 -0.55 8.50 7.92 2gvsA1 CYS 38 HA -0.11 -0.03 0.32 -0.75 4.58 3.99 2gvsA1 CYS 38 HB2 -0.05 0.07 0.16 -0.04 2.97 3.10 2gvsA1 CYS 38 HB3 -0.07 -0.07 0.02 -0.04 2.97 2.80 2gvsA1 THR 39 H -0.31 0.13 0.21 -0.55 8.28 7.77 2gvsA1 THR 39 HA -0.15 0.18 0.36 -0.75 4.39 4.02 2gvsA1 THR 39 HB -0.57 -0.38 0.03 -0.04 4.32 3.36 2gvsA1 THR 39 HG23 -0.05 0.02 0.08 -0.04 1.22 1.24 2gvsA1 ALA 40 H -0.14 0.18 0.15 -0.55 8.40 8.04 2gvsA1 ALA 40 HA -0.12 0.18 0.31 -0.75 4.34 3.94 2gvsA1 ALA 40 HB3 -0.17 0.02 0.10 -0.04 1.41 1.32 2gvsA1 ASP 41 H -0.21 0.03 -0.11 -0.55 8.40 7.57 2gvsA1 ASP 41 HA -0.13 0.20 0.71 -0.75 4.63 4.66 2gvsA1 ASP 41 HB2 -0.25 0.06 -0.02 -0.04 2.71 2.46 2gvsA1 ASP 41 HB3 0.07 -0.02 -0.00 -0.04 2.70 2.71 2gvsA1 GLY 42 H -0.46 -0.02 -0.24 -0.55 8.43 7.16 2gvsA1 GLY 42 HA2 -0.19 0.02 0.30 -0.51 4.01 3.64 2gvsA1 GLY 42 HA3 -0.88 0.05 0.30 -0.51 4.01 2.97 2gvsA1 LYS 43 H -0.19 0.67 -0.24 -0.55 8.42 8.10 2gvsA1 LYS 43 HA -0.04 0.07 0.36 -0.75 4.32 3.95 2gvsA1 LYS 43 HB2 -0.04 0.01 -0.00 -0.04 1.87 1.80 2gvsA1 LYS 43 HB3 -0.08 0.07 -0.07 -0.04 1.79 1.66 2gvsA1 LYS 43 HG2 -0.09 0.06 -0.11 -0.04 1.46 1.28 2gvsA1 LYS 43 HG3 -0.04 -0.02 -0.25 -0.04 1.46 1.10 2gvsA1 LYS 43 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.54 2gvsA1 LYS 43 HD3 -0.04 -0.03 -0.07 -0.04 1.68 1.50 2gvsA1 LYS 43 HE2 -0.07 0.08 -0.14 -0.04 2.99 2.83 2gvsA1 LYS 43 HE3 -0.09 -0.05 -0.37 -0.04 2.99 2.44 2gvsA1 GLU 44 H -0.05 0.18 -0.50 -0.55 8.60 7.69 2gvsA1 GLU 44 HA 0.01 0.12 0.58 -0.75 4.29 4.25 2gvsA1 GLU 44 HB2 -0.00 0.06 0.06 -0.04 2.09 2.16 2gvsA1 GLU 44 HB3 -0.01 0.08 0.16 -0.04 1.99 2.18 2gvsA1 GLU 44 HG2 0.04 -0.01 0.00 -0.04 2.34 2.34 2gvsA1 GLU 44 HG3 0.04 -0.05 -0.19 -0.04 2.34 2.11 2gvsA1 LEU 45 H 0.03 0.60 0.03 -0.55 8.37 8.48 2gvsA1 LEU 45 HA 0.07 -0.02 0.38 -0.75 4.35 4.02 2gvsA1 LEU 45 HB2 0.12 -0.05 0.04 -0.04 1.64 1.71 2gvsA1 LEU 45 HB3 0.14 0.07 0.13 -0.04 1.64 1.94 2gvsA1 LEU 45 HG 0.10 -0.03 -0.07 -0.04 1.64 1.60 2gvsA1 LEU 45 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 2gvsA1 LEU 45 HD23 0.20 0.02 -0.15 -0.04 0.89 0.91 2gvsA1 LYS 46 H 0.07 0.69 -0.04 -0.55 8.42 8.58 2gvsA1 LYS 46 HA 0.16 -0.01 0.33 -0.75 4.32 4.04 2gvsA1 LYS 46 HB2 0.15 -0.01 0.03 -0.04 1.87 2.00 2gvsA1 LYS 46 HB3 0.09 0.01 0.07 -0.04 1.79 1.92 2gvsA1 LYS 46 HG2 0.02 -0.05 -0.08 -0.04 1.46 1.31 2gvsA1 LYS 46 HG3 0.04 0.06 -0.02 -0.04 1.46 1.50 2gvsA1 LYS 46 HD2 0.12 -0.01 -0.41 -0.04 1.69 1.35 2gvsA1 LYS 46 HD3 0.09 -0.00 -0.15 -0.04 1.68 1.58 2gvsA1 LYS 46 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.87 2gvsA1 LYS 46 HE3 0.02 0.15 -0.00 -0.04 2.99 3.12 2gvsA1 SER 47 H 0.05 0.19 -0.65 -0.55 8.46 7.51 2gvsA1 SER 47 HA 0.03 0.08 0.52 -0.75 4.49 4.36 2gvsA1 SER 47 HB2 0.02 0.16 0.16 -0.04 3.95 4.25 2gvsA1 SER 47 HB3 0.02 0.05 0.18 -0.04 3.93 4.13 2gvsA1 VAL 48 H 0.05 0.44 -0.08 -0.55 8.24 8.10 2gvsA1 VAL 48 HA 0.01 0.07 0.69 -0.75 4.13 4.15 2gvsA1 VAL 48 HB 0.02 0.04 0.05 -0.04 2.12 2.19 2gvsA1 VAL 48 HG13 0.05 0.03 0.02 -0.04 0.97 1.03 2gvsA1 VAL 48 HG23 0.02 -0.04 -0.02 -0.04 0.95 0.87 2gvsA1 ILE 49 H 0.11 0.34 -0.21 -0.55 8.25 7.94 2gvsA1 ILE 49 HA 0.11 -0.04 0.35 -0.75 4.18 3.85 2gvsA1 ILE 49 HB 0.30 0.21 0.10 -0.04 1.89 2.47 2gvsA1 ILE 49 HG12 0.14 -0.06 0.01 -0.04 1.49 1.53 2gvsA1 ILE 49 HG13 0.13 0.17 -0.01 -0.04 1.21 1.47 2gvsA1 ILE 49 HG23 0.37 -0.01 -0.17 -0.04 0.93 1.08 2gvsA1 ILE 49 HD13 0.17 -0.02 -0.10 -0.04 0.88 0.88 2gvsA1 PRO 50 HA 0.03 0.10 0.40 -0.51 4.44 4.45 2gvsA1 PRO 50 HB2 -0.25 0.02 0.02 -0.04 2.28 2.02 2gvsA1 PRO 50 HB3 -0.76 0.06 0.07 -0.04 2.02 1.34 2gvsA1 PRO 50 HG2 -0.13 0.10 0.00 -0.04 2.03 1.96 2gvsA1 PRO 50 HG3 -0.37 0.09 0.05 -0.04 2.03 1.75 2gvsA1 PRO 50 HD2 0.03 0.01 -0.58 -0.04 3.68 3.10 2gvsA1 PRO 50 HD3 0.15 0.24 0.07 -0.04 3.65 4.07 2gvsA1 ASP 51 H -0.01 0.32 -0.44 -0.55 8.40 7.72 2gvsA1 ASP 51 HA -0.04 0.02 0.53 -0.75 4.63 4.38 2gvsA1 ASP 51 HB2 -0.01 0.13 0.20 -0.04 2.71 2.99 2gvsA1 ASP 51 HB3 -0.01 -0.09 -0.01 -0.04 2.70 2.56 2gvsA1 ALA 52 H 0.02 0.54 -0.27 -0.55 8.40 8.13 2gvsA1 ALA 52 HA -0.01 -0.10 0.36 -0.75 4.34 3.84 2gvsA1 ALA 52 HB3 0.02 0.07 0.02 -0.04 1.41 1.47 2gvsA1 LEU 53 H -0.04 0.25 -0.69 -0.55 8.37 7.34 2gvsA1 LEU 53 HA -0.18 0.13 0.73 -0.75 4.35 4.28 2gvsA1 LEU 53 HB2 -0.15 0.15 0.09 -0.04 1.64 1.70 2gvsA1 LEU 53 HB3 -0.55 -0.07 0.04 -0.04 1.64 1.02 2gvsA1 LEU 53 HG 0.11 0.09 -0.03 -0.04 1.64 1.77 2gvsA1 LEU 53 HD13 0.37 -0.01 -0.08 -0.04 0.93 1.17 2gvsA1 LEU 53 HD23 0.27 -0.00 -0.25 -0.04 0.89 0.86 2gvsA1 SER 54 H -0.10 0.38 0.20 -0.55 8.46 8.40 2gvsA1 SER 54 HA -0.12 0.10 0.50 -0.75 4.49 4.22 2gvsA1 SER 54 HB2 -0.08 0.11 0.10 -0.04 3.95 4.03 2gvsA1 SER 54 HB3 -0.06 -0.08 0.13 -0.04 3.93 3.88 2gvsA1 ASN 55 H -0.06 0.39 0.07 -0.55 8.53 8.39 2gvsA1 ASN 55 HA -0.04 0.20 0.61 -0.75 4.76 4.78 2gvsA1 ASN 55 HB2 -0.02 -0.08 0.17 -0.04 2.88 2.91 2gvsA1 ASN 55 HB3 -0.03 0.13 -0.04 -0.04 2.79 2.82 2gvsA1 ASN 55 HD21 -0.02 -0.25 -0.07 -0.04 7.03 6.65 2gvsA1 ASN 55 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 2gvsA1 GLU 56 H -0.05 0.19 -0.26 -0.55 8.60 7.94 2gvsA1 GLU 56 HA -0.02 0.27 0.28 -0.75 4.29 4.06 2gvsA1 GLU 56 HB2 -0.01 0.05 -0.16 -0.04 2.09 1.93 2gvsA1 GLU 56 HB3 -0.01 0.00 0.14 -0.04 1.99 2.09 2gvsA1 GLU 56 HG2 -0.02 0.11 0.01 -0.04 2.34 2.40 2gvsA1 GLU 56 HG3 -0.03 -0.04 -0.19 -0.04 2.34 2.05 2gvsA1 CYS 57 H -0.02 0.37 -0.47 -0.55 8.50 7.83 2gvsA1 CYS 57 HA -0.01 -0.05 0.04 -0.75 4.58 3.81 2gvsA1 CYS 57 HB2 -0.00 -0.01 -0.32 -0.04 2.97 2.60 2gvsA1 CYS 57 HB3 -0.00 0.13 0.09 -0.04 2.97 3.14 2gvsA1 ALA 58 H -0.01 0.64 -0.27 -0.55 8.40 8.20 2gvsA1 ALA 58 HA -0.01 0.09 0.30 -0.75 4.34 3.97 2gvsA1 ALA 58 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2gvsA1 LYS 59 H -0.01 0.02 -0.29 -0.55 8.42 7.58 2gvsA1 LYS 59 HA -0.01 0.13 0.51 -0.75 4.32 4.20 2gvsA1 LYS 59 HB2 -0.01 -0.06 -0.05 -0.04 1.87 1.71 2gvsA1 LYS 59 HB3 -0.01 0.03 0.05 -0.04 1.79 1.83 2gvsA1 LYS 59 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 2gvsA1 LYS 59 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 2gvsA1 LYS 59 HD2 -0.01 0.04 -0.10 -0.04 1.69 1.58 2gvsA1 LYS 59 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.59 2gvsA1 LYS 59 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2gvsA1 LYS 59 HE3 -0.01 0.03 0.05 -0.04 2.99 3.02 2gvsA1 CYS 60 H -0.01 0.37 -0.49 -0.55 8.50 7.82 2gvsA1 CYS 60 HA -0.00 0.01 0.32 -0.75 4.58 4.15 2gvsA1 CYS 60 HB2 -0.00 0.27 0.01 -0.04 2.97 3.21 2gvsA1 CYS 60 HB3 0.00 -0.15 0.05 -0.04 2.97 2.83 2gvsA1 ASN 61 H -0.00 0.05 0.17 -0.55 8.53 8.20 2gvsA1 ASN 61 HA -0.02 0.24 0.77 -0.75 4.76 5.01 2gvsA1 ASN 61 HB2 -0.02 -0.07 0.09 -0.04 2.88 2.84 2gvsA1 ASN 61 HB3 -0.03 0.17 0.11 -0.04 2.79 3.00 2gvsA1 ASN 61 HD21 0.00 0.03 -0.02 -0.04 7.03 7.01 2gvsA1 ASN 61 HD22 0.03 0.06 0.02 -0.04 7.74 7.81 2gvsA1 GLU 62 H -0.01 0.26 0.12 -0.55 8.60 8.42 2gvsA1 GLU 62 HA -0.00 0.14 0.26 -0.75 4.29 3.93 2gvsA1 GLU 62 HB2 -0.00 0.03 0.05 -0.04 2.09 2.13 2gvsA1 GLU 62 HB3 -0.01 0.11 0.12 -0.04 1.99 2.17 2gvsA1 GLU 62 HG2 -0.01 0.02 0.10 -0.04 2.34 2.41 2gvsA1 GLU 62 HG3 -0.00 -0.09 -0.01 -0.04 2.34 2.20 2gvsA1 LYS 63 H 0.00 0.10 -0.31 -0.55 8.42 7.66 2gvsA1 LYS 63 HA 0.01 0.09 0.40 -0.75 4.32 4.07 2gvsA1 LYS 63 HB2 0.03 0.04 0.06 -0.04 1.87 1.96 2gvsA1 LYS 63 HB3 0.03 -0.02 0.07 -0.04 1.79 1.83 2gvsA1 LYS 63 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 2gvsA1 LYS 63 HG3 0.03 -0.01 0.04 -0.04 1.46 1.47 2gvsA1 LYS 63 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2gvsA1 LYS 63 HD3 0.01 -0.02 -0.11 -0.04 1.68 1.52 2gvsA1 LYS 63 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2gvsA1 LYS 63 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 2gvsA1 GLN 64 H 0.02 0.18 -0.15 -0.55 8.47 7.97 2gvsA1 GLN 64 HA 0.03 0.00 0.57 -0.75 4.36 4.21 2gvsA1 GLN 64 HB2 0.01 0.10 0.15 -0.04 2.15 2.38 2gvsA1 GLN 64 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 2gvsA1 GLN 64 HG2 0.03 -0.08 0.04 -0.04 2.40 2.35 2gvsA1 GLN 64 HG3 0.03 0.07 0.04 -0.04 2.39 2.48 2gvsA1 GLN 64 HE21 0.04 0.07 -0.06 -0.04 6.97 6.98 2gvsA1 GLN 64 HE22 0.05 -0.03 -0.18 -0.04 7.69 7.49 2gvsA1 LYS 65 H 0.01 0.48 -0.09 -0.55 8.42 8.26 2gvsA1 LYS 65 HA 0.00 0.06 0.29 -0.75 4.32 3.92 2gvsA1 LYS 65 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.86 2gvsA1 LYS 65 HB3 -0.00 0.05 -0.06 -0.04 1.79 1.73 2gvsA1 LYS 65 HG2 -0.00 0.11 -0.03 -0.04 1.46 1.50 2gvsA1 LYS 65 HG3 -0.00 -0.00 -0.29 -0.04 1.46 1.13 2gvsA1 LYS 65 HD2 -0.00 -0.14 -0.15 -0.04 1.69 1.35 2gvsA1 LYS 65 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.56 2gvsA1 LYS 65 HE2 -0.01 0.21 -0.04 -0.04 2.99 3.12 2gvsA1 LYS 65 HE3 -0.01 0.19 -0.18 -0.04 2.99 2.95 2gvsA1 GLU 66 H 0.00 0.52 -0.14 -0.55 8.60 8.44 2gvsA1 GLU 66 HA -0.00 0.11 0.60 -0.75 4.29 4.24 2gvsA1 GLU 66 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 2gvsA1 GLU 66 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 2gvsA1 GLU 66 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 2gvsA1 GLU 66 HG3 0.00 0.05 0.04 -0.04 2.34 2.38 2gvsA1 GLY 67 H 0.01 0.38 -0.19 -0.55 8.43 8.09 2gvsA1 GLY 67 HA2 0.01 -0.05 0.32 -0.51 4.01 3.77 2gvsA1 GLY 67 HA3 0.02 0.09 0.42 -0.51 4.01 4.03 2gvsA1 THR 68 H 0.02 0.65 0.08 -0.55 8.28 8.48 2gvsA1 THR 68 HA 0.04 -0.03 0.34 -0.75 4.39 3.98 2gvsA1 THR 68 HB 0.06 0.01 0.01 -0.04 4.32 4.35 2gvsA1 THR 68 HG23 0.06 -0.01 -0.01 -0.04 1.22 1.22 2gvsA1 LYS 69 H -0.01 0.25 -0.41 -0.55 8.42 7.70 2gvsA1 LYS 69 HA -0.09 0.03 0.40 -0.75 4.32 3.90 2gvsA1 LYS 69 HB2 -0.03 0.07 0.11 -0.04 1.87 1.98 2gvsA1 LYS 69 HB3 -0.02 0.12 0.15 -0.04 1.79 2.00 2gvsA1 LYS 69 HG2 -0.09 -0.05 0.03 -0.04 1.46 1.31 2gvsA1 LYS 69 HG3 -0.04 0.03 0.02 -0.04 1.46 1.42 2gvsA1 LYS 69 HD2 -0.05 -0.02 -0.39 -0.04 1.69 1.19 2gvsA1 LYS 69 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.51 2gvsA1 LYS 69 HE2 -0.01 0.08 0.05 -0.04 2.99 3.07 2gvsA1 LYS 69 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2gvsA1 LYS 70 H 0.00 0.58 -0.04 -0.55 8.42 8.41 2gvsA1 LYS 70 HA 0.03 0.06 0.57 -0.75 4.32 4.23 2gvsA1 LYS 70 HB2 0.15 -0.05 0.05 -0.04 1.87 1.98 2gvsA1 LYS 70 HB3 0.04 0.04 0.11 -0.04 1.79 1.93 2gvsA1 LYS 70 HG2 0.02 0.22 0.20 -0.04 1.46 1.86 2gvsA1 LYS 70 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.34 2gvsA1 LYS 70 HD2 -0.01 -0.12 -0.05 -0.04 1.69 1.48 2gvsA1 LYS 70 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 2gvsA1 LYS 70 HE2 0.03 0.04 -0.03 -0.04 2.99 2.98 2gvsA1 LYS 70 HE3 0.01 0.01 -0.26 -0.04 2.99 2.71 2gvsA1 VAL 71 H 0.03 0.66 -0.04 -0.55 8.24 8.33 2gvsA1 VAL 71 HA 0.04 -0.04 0.33 -0.75 4.13 3.71 2gvsA1 VAL 71 HB 0.02 0.10 0.12 -0.04 2.12 2.33 2gvsA1 VAL 71 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.82 2gvsA1 VAL 71 HG23 -0.03 -0.05 -0.03 -0.04 0.95 0.80 2gvsA1 LEU 72 H -0.02 0.67 -0.13 -0.55 8.37 8.35 2gvsA1 LEU 72 HA -0.09 -0.05 0.34 -0.75 4.35 3.81 2gvsA1 LEU 72 HB2 -0.07 -0.04 0.08 -0.04 1.64 1.58 2gvsA1 LEU 72 HB3 -0.16 0.24 0.17 -0.04 1.64 1.85 2gvsA1 LEU 72 HG -0.52 -0.09 -0.11 -0.04 1.64 0.88 2gvsA1 LEU 72 HD13 -0.67 -0.01 -0.05 -0.04 0.93 0.17 2gvsA1 LEU 72 HD23 -0.62 0.07 -0.11 -0.04 0.89 0.18 2gvsA1 LYS 73 H -0.10 0.37 -0.36 -0.55 8.42 7.78 2gvsA1 LYS 73 HA -0.19 0.04 0.25 -0.75 4.32 3.67 2gvsA1 LYS 73 HB2 -0.14 0.05 0.11 -0.04 1.87 1.86 2gvsA1 LYS 73 HB3 -0.14 0.14 0.17 -0.04 1.79 1.91 2gvsA1 LYS 73 HG2 -0.15 -0.01 0.00 -0.04 1.46 1.27 2gvsA1 LYS 73 HG3 -0.23 -0.01 -0.15 -0.04 1.46 1.03 2gvsA1 LYS 73 HD2 -0.10 0.01 0.01 -0.04 1.69 1.56 2gvsA1 LYS 73 HD3 -0.13 -0.04 0.07 -0.04 1.68 1.54 2gvsA1 LYS 73 HE2 0.01 0.06 0.04 -0.04 2.99 3.06 2gvsA1 LYS 73 HE3 -0.08 -0.03 -0.00 -0.04 2.99 2.84 2gvsA1 HIS 74 H 0.11 0.39 -0.06 -0.55 8.41 8.32 2gvsA1 HIS 74 HA 0.08 0.06 0.50 -0.75 4.63 4.52 2gvsA1 HIS 74 HB2 0.01 0.07 0.14 -0.04 3.26 3.44 2gvsA1 HIS 74 HB3 0.11 -0.00 0.01 -0.04 3.20 3.28 2gvsA1 HIS 74 HD2 0.06 0.02 -0.04 -0.04 6.97 6.97 2gvsA1 HIS 74 HE1 -0.01 -0.06 -0.06 -0.04 7.75 7.58 2gvsA1 LEU 75 H 0.06 0.71 -0.08 -0.55 8.37 8.52 2gvsA1 LEU 75 HA 0.10 -0.03 0.29 -0.75 4.35 3.96 2gvsA1 LEU 75 HB2 0.01 0.17 0.07 -0.04 1.64 1.86 2gvsA1 LEU 75 HB3 0.13 -0.02 -0.06 -0.04 1.64 1.66 2gvsA1 LEU 75 HG 0.12 -0.04 -0.04 -0.04 1.64 1.63 2gvsA1 LEU 75 HD13 0.05 0.03 -0.07 -0.04 0.93 0.89 2gvsA1 LEU 75 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.84 2gvsA1 ILE 76 H -0.33 0.58 -0.12 -0.55 8.25 7.84 2gvsA1 ILE 76 HA -0.34 -0.03 0.32 -0.75 4.18 3.38 2gvsA1 ILE 76 HB -1.60 -0.02 0.07 -0.04 1.89 0.31 2gvsA1 ILE 76 HG12 -0.61 -0.06 0.09 -0.04 1.49 0.87 2gvsA1 ILE 76 HG13 -0.83 -0.06 0.02 -0.04 1.21 0.29 2gvsA1 ILE 76 HG23 -0.31 0.05 0.00 -0.04 0.93 0.63 2gvsA1 ILE 76 HD13 -0.14 0.03 -0.04 -0.04 0.88 0.69 2gvsA1 ASN 77 H -0.16 0.33 -0.36 -0.55 8.53 7.79 2gvsA1 ASN 77 HA -0.16 0.05 0.52 -0.75 4.76 4.42 2gvsA1 ASN 77 HB2 -0.25 0.09 0.20 -0.04 2.88 2.87 2gvsA1 ASN 77 HB3 -0.47 -0.05 0.02 -0.04 2.79 2.24 2gvsA1 ASN 77 HD21 -0.18 0.45 0.11 -0.04 7.03 7.37 2gvsA1 ASN 77 HD22 -0.13 -0.05 -0.06 -0.04 7.74 7.45 2gvsA1 HIS 78 H 0.00 0.59 0.01 -0.55 8.41 8.47 2gvsA1 HIS 78 HA 0.02 0.12 0.69 -0.75 4.63 4.70 2gvsA1 HIS 78 HB2 0.03 0.06 0.04 -0.04 3.26 3.35 2gvsA1 HIS 78 HB3 0.02 -0.08 0.08 -0.04 3.20 3.17 2gvsA1 HIS 78 HD2 0.10 -0.03 0.07 -0.04 6.97 7.07 2gvsA1 HIS 78 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 2gvsA1 LYS 79 H 0.10 0.57 0.03 -0.55 8.42 8.56 2gvsA1 LYS 79 HA 0.09 0.09 0.65 -0.75 4.32 4.40 2gvsA1 LYS 79 HB2 0.12 0.07 0.12 -0.04 1.87 2.14 2gvsA1 LYS 79 HB3 0.12 -0.19 0.17 -0.04 1.79 1.86 2gvsA1 LYS 79 HG2 0.08 0.12 -0.22 -0.04 1.46 1.40 2gvsA1 LYS 79 HG3 0.07 -0.06 -0.06 -0.04 1.46 1.38 2gvsA1 LYS 79 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 2gvsA1 LYS 79 HD3 0.07 -0.09 0.03 -0.04 1.68 1.64 2gvsA1 LYS 79 HE2 0.07 -0.12 0.10 -0.04 2.99 3.00 2gvsA1 LYS 79 HE3 0.07 0.28 0.20 -0.04 2.99 3.50 2gvsA1 PRO 80 HA 0.20 0.13 0.36 -0.51 4.44 4.62 2gvsA1 PRO 80 HB2 0.08 -0.02 0.02 -0.04 2.28 2.32 2gvsA1 PRO 80 HB3 0.05 0.27 0.13 -0.04 2.02 2.42 2gvsA1 PRO 80 HG2 0.06 -0.11 0.06 -0.04 2.03 1.99 2gvsA1 PRO 80 HG3 0.03 0.15 0.01 -0.04 2.03 2.18 2gvsA1 PRO 80 HD2 0.06 0.13 -0.15 -0.04 3.68 3.68 2gvsA1 PRO 80 HD3 0.04 0.25 -0.45 -0.04 3.65 3.45 2gvsA1 ASP 81 H 0.08 0.19 -0.12 -0.55 8.40 8.01 2gvsA1 ASP 81 HA 0.06 0.10 0.35 -0.75 4.63 4.39 2gvsA1 ASP 81 HB2 0.05 -0.03 0.02 -0.04 2.71 2.71 2gvsA1 ASP 81 HB3 0.03 0.04 -0.02 -0.04 2.70 2.71 2gvsA1 VAL 82 H 0.10 0.12 -0.30 -0.55 8.24 7.60 2gvsA1 VAL 82 HA 0.02 0.14 0.62 -0.75 4.13 4.15 2gvsA1 VAL 82 HB 0.09 0.06 0.07 -0.04 2.12 2.30 2gvsA1 VAL 82 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.88 2gvsA1 VAL 82 HG23 0.04 0.00 -0.03 -0.04 0.95 0.92 2gvsA1 TRP 83 H 0.26 0.72 -0.00 -0.55 7.97 8.40 2gvsA1 TRP 83 HA -0.01 -0.04 0.40 -0.75 4.62 4.22 2gvsA1 TRP 83 HB2 0.03 0.03 -0.11 -0.04 3.23 3.14 2gvsA1 TRP 83 HB3 0.02 0.15 0.15 -0.04 3.23 3.51 2gvsA1 TRP 83 HD1 0.01 0.07 -0.04 -0.04 7.22 7.22 2gvsA1 TRP 83 HE1 -0.02 -0.03 -0.05 -0.04 10.20 10.06 2gvsA1 TRP 83 HE3 0.04 0.00 -0.01 -0.04 7.59 7.58 2gvsA1 TRP 83 HZ2 0.04 0.02 0.00 -0.04 7.44 7.46 2gvsA1 TRP 83 HZ3 0.10 0.02 -0.04 -0.04 7.13 7.16 2gvsA1 TRP 83 HH2 0.38 0.02 -0.04 -0.04 7.19 7.51 2gvsA1 ALA 84 H 0.05 0.49 -0.27 -0.55 8.40 8.12 2gvsA1 ALA 84 HA -0.36 -0.03 0.29 -0.75 4.34 3.48 2gvsA1 ALA 84 HB3 -0.03 0.06 0.04 -0.04 1.41 1.44 2gvsA1 GLN 85 H -0.14 0.34 -0.57 -0.55 8.47 7.55 2gvsA1 GLN 85 HA -0.13 0.06 0.54 -0.75 4.36 4.08 2gvsA1 GLN 85 HB2 -0.08 0.07 0.11 -0.04 2.15 2.21 2gvsA1 GLN 85 HB3 -0.07 0.03 0.09 -0.04 2.02 2.03 2gvsA1 GLN 85 HG2 -0.06 -0.04 -0.02 -0.04 2.40 2.24 2gvsA1 GLN 85 HG3 -0.04 0.10 0.16 -0.04 2.39 2.57 2gvsA1 GLN 85 HE21 -0.00 0.11 -0.04 -0.04 6.97 7.00 2gvsA1 GLN 85 HE22 -0.00 -0.05 -0.03 -0.04 7.69 7.56 2gvsA1 LEU 86 H -0.29 0.36 -0.04 -0.55 8.37 7.85 2gvsA1 LEU 86 HA -0.48 0.08 0.45 -0.75 4.35 3.65 2gvsA1 LEU 86 HB2 -0.19 0.00 0.10 -0.04 1.64 1.51 2gvsA1 LEU 86 HB3 -0.67 0.05 0.22 -0.04 1.64 1.19 2gvsA1 LEU 86 HG 0.07 -0.04 -0.03 -0.04 1.64 1.61 2gvsA1 LEU 86 HD13 -0.39 -0.02 -0.22 -0.04 0.93 0.26 2gvsA1 LEU 86 HD23 -0.65 0.00 -0.02 -0.04 0.89 0.18 2gvsA1 LYS 87 H -1.07 0.59 0.01 -0.55 8.42 7.40 2gvsA1 LYS 87 HA -0.35 -0.03 0.17 -0.75 4.32 3.36 2gvsA1 LYS 87 HB2 -0.34 -0.04 -0.01 -0.04 1.87 1.44 2gvsA1 LYS 87 HB3 -1.01 -0.04 0.03 -0.04 1.79 0.73 2gvsA1 LYS 87 HG2 -1.96 0.09 -0.15 -0.04 1.46 -0.61 2gvsA1 LYS 87 HG3 -0.62 0.16 -0.01 -0.04 1.46 0.95 2gvsA1 LYS 87 HD2 -0.07 -0.09 -0.10 -0.04 1.69 1.39 2gvsA1 LYS 87 HD3 -0.23 -0.03 -0.11 -0.04 1.68 1.27 2gvsA1 LYS 87 HE2 -0.18 0.10 -0.05 -0.04 2.99 2.82 2gvsA1 LYS 87 HE3 -0.18 0.00 -0.15 -0.04 2.99 2.62 2gvsA1 ALA 88 H -0.30 0.25 -0.63 -0.55 8.40 7.17 2gvsA1 ALA 88 HA -0.11 0.04 0.38 -0.75 4.34 3.89 2gvsA1 ALA 88 HB3 -0.11 0.04 0.10 -0.04 1.41 1.40 2gvsA1 LYS 89 H -0.10 0.42 -0.09 -0.55 8.42 8.10 2gvsA1 LYS 89 HA 0.04 0.04 0.55 -0.75 4.32 4.20 2gvsA1 LYS 89 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 2gvsA1 LYS 89 HB3 0.06 0.07 0.18 -0.04 1.79 2.06 2gvsA1 LYS 89 HG2 0.23 -0.04 -0.10 -0.04 1.46 1.51 2gvsA1 LYS 89 HG3 0.08 -0.04 0.08 -0.04 1.46 1.53 2gvsA1 LYS 89 HD2 0.17 -0.01 0.02 -0.04 1.69 1.83 2gvsA1 LYS 89 HD3 0.12 -0.06 0.01 -0.04 1.68 1.71 2gvsA1 LYS 89 HE2 0.01 0.04 0.06 -0.04 2.99 3.06 2gvsA1 LYS 89 HE3 0.03 0.16 0.07 -0.04 2.99 3.21 2gvsA1 TYR 90 H 0.11 0.58 -0.06 -0.55 8.29 8.37 2gvsA1 TYR 90 HA 0.03 0.08 0.41 -0.75 4.56 4.33 2gvsA1 TYR 90 HB2 -0.04 0.03 -0.13 -0.04 3.06 2.88 2gvsA1 TYR 90 HB3 0.09 -0.09 -0.03 -0.04 2.98 2.91 2gvsA1 TYR 90 HD2 0.05 -0.06 -0.21 -0.04 7.15 6.89 2gvsA1 TYR 90 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 2gvsA1 ASP 91 H 0.04 0.48 -0.34 -0.55 8.40 8.03 2gvsA1 ASP 91 HA 0.01 0.10 0.68 -0.75 4.63 4.67 2gvsA1 ASP 91 HB2 0.11 0.08 -0.18 -0.04 2.71 2.68 2gvsA1 ASP 91 HB3 -0.10 0.11 0.21 -0.04 2.70 2.88 2gvsA1 PRO 92 HA -0.05 0.22 0.38 -0.51 4.44 4.48 2gvsA1 PRO 92 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.30 2gvsA1 PRO 92 HB3 -0.01 0.18 0.16 -0.04 2.02 2.31 2gvsA1 PRO 92 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.95 2gvsA1 PRO 92 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 2gvsA1 PRO 92 HD2 0.03 0.04 0.07 -0.04 3.68 3.77 2gvsA1 PRO 92 HD3 0.03 0.32 -0.13 -0.04 3.65 3.83 2gvsA1 ASP 93 H -0.10 -0.05 -0.51 -0.55 8.40 7.19 2gvsA1 ASP 93 HA -0.06 0.23 0.77 -0.75 4.63 4.82 2gvsA1 ASP 93 HB2 -0.08 -0.09 0.03 -0.04 2.71 2.53 2gvsA1 ASP 93 HB3 -0.06 0.03 0.10 -0.04 2.70 2.72 2gvsA1 GLY 94 H -0.16 0.42 -0.04 -0.55 8.43 8.10 2gvsA1 GLY 94 HA2 -0.17 -0.01 0.35 -0.51 4.01 3.67 2gvsA1 GLY 94 HA3 -0.11 0.15 0.44 -0.51 4.01 3.98 2gvsA1 THR 95 H -0.35 0.03 -0.24 -0.55 8.28 7.16 2gvsA1 THR 95 HA -0.10 0.16 0.28 -0.75 4.39 3.98 2gvsA1 THR 95 HB -0.36 -0.04 0.04 -0.04 4.32 3.92 2gvsA1 THR 95 HG23 0.08 0.02 -0.01 -0.04 1.22 1.27 2gvsA1 TYR 96 H -0.75 -0.12 -0.13 -0.55 8.29 6.73 2gvsA1 TYR 96 HA 0.05 0.23 0.81 -0.75 4.56 4.89 2gvsA1 TYR 96 HB2 0.14 0.04 0.03 -0.04 3.06 3.23 2gvsA1 TYR 96 HB3 0.07 0.12 -0.05 -0.04 2.98 3.08 2gvsA1 TYR 96 HD2 0.11 0.03 -0.14 -0.04 7.15 7.11 2gvsA1 TYR 96 HE2 0.07 0.09 -0.01 -0.04 6.85 6.96 2gvsA1 SER 97 H -0.16 -0.00 0.03 -0.55 8.46 7.79 2gvsA1 SER 97 HA 0.12 0.14 0.46 -0.75 4.49 4.46 2gvsA1 SER 97 HB2 -0.03 0.01 0.11 -0.04 3.95 3.99 2gvsA1 SER 97 HB3 0.23 0.02 0.04 -0.04 3.93 4.18 2gvsA1 LYS 98 H -0.11 0.18 -0.29 -0.55 8.42 7.65 2gvsA1 LYS 98 HA -0.09 -0.01 0.36 -0.75 4.32 3.82 2gvsA1 LYS 98 HB2 -0.07 0.06 0.11 -0.04 1.87 1.93 2gvsA1 LYS 98 HB3 -0.06 0.13 -0.02 -0.04 1.79 1.79 2gvsA1 LYS 98 HG2 -0.04 0.00 -0.03 -0.04 1.46 1.35 2gvsA1 LYS 98 HG3 -0.03 -0.08 0.05 -0.04 1.46 1.35 2gvsA1 LYS 98 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 2gvsA1 LYS 98 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 2gvsA1 LYS 98 HE2 -0.04 0.14 -0.00 -0.04 2.99 3.05 2gvsA1 LYS 98 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.86 2gvsA1 LYS 99 H -0.13 0.26 -0.56 -0.55 8.42 7.43 2gvsA1 LYS 99 HA 0.00 0.06 0.28 -0.75 4.32 3.91 2gvsA1 LYS 99 HB2 0.21 0.12 0.07 -0.04 1.87 2.23 2gvsA1 LYS 99 HB3 0.15 -0.01 0.05 -0.04 1.79 1.94 2gvsA1 LYS 99 HG2 0.07 -0.07 0.06 -0.04 1.46 1.47 2gvsA1 LYS 99 HG3 0.16 0.01 0.11 -0.04 1.46 1.70 2gvsA1 LYS 99 HD2 0.04 -0.03 -0.00 -0.04 1.69 1.66 2gvsA1 LYS 99 HD3 0.07 0.06 0.05 -0.04 1.68 1.82 2gvsA1 LYS 99 HE2 0.09 0.01 0.04 -0.04 2.99 3.08 2gvsA1 LYS 99 HE3 0.07 -0.01 0.05 -0.04 2.99 3.06 2gvsA1 TYR 100 H -0.74 0.17 -0.28 -0.55 8.29 6.88 2gvsA1 TYR 100 HA -0.02 0.17 0.76 -0.75 4.56 4.71 2gvsA1 TYR 100 HB2 -0.08 -0.01 0.03 -0.04 3.06 2.95 2gvsA1 TYR 100 HB3 -0.02 0.06 -0.10 -0.04 2.98 2.89 2gvsA1 TYR 100 HD2 -0.10 -0.01 -0.19 -0.04 7.15 6.80 2gvsA1 TYR 100 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 2gvsA1 GLU 101 H -0.50 0.33 0.10 -0.55 8.60 7.98 2gvsA1 GLU 101 HA -0.09 0.06 0.55 -0.75 4.29 4.06 2gvsA1 GLU 101 HB2 0.18 0.08 0.07 -0.04 2.09 2.38 2gvsA1 GLU 101 HB3 -0.02 0.03 0.10 -0.04 1.99 2.05 2gvsA1 GLU 101 HG2 0.08 -0.06 -0.10 -0.04 2.34 2.22 2gvsA1 GLU 101 HG3 0.27 -0.02 0.07 -0.04 2.34 2.62 2gvsA1 ASP 102 H -0.07 0.36 -0.30 -0.55 8.40 7.85 2gvsA1 ASP 102 HA -0.02 0.02 0.25 -0.75 4.63 4.13 2gvsA1 ASP 102 HB2 -0.03 0.12 0.06 -0.04 2.71 2.82 2gvsA1 ASP 102 HB3 -0.02 0.06 -0.09 -0.04 2.70 2.61 2gvsA1 ARG 103 H -0.03 0.28 -0.66 -0.55 8.46 7.50 2gvsA1 ARG 103 HA -0.03 0.04 0.42 -0.75 4.34 4.01 2gvsA1 ARG 103 HB2 -0.05 0.11 0.06 -0.04 1.90 1.98 2gvsA1 ARG 103 HB3 -0.05 -0.04 0.05 -0.04 1.80 1.72 2gvsA1 ARG 103 HG2 0.01 -0.00 0.07 -0.04 1.67 1.70 2gvsA1 ARG 103 HG3 -0.02 -0.04 0.06 -0.04 1.67 1.64 2gvsA1 ARG 103 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2gvsA1 ARG 103 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2gvsA1 GLU 104 H -0.04 0.32 -0.23 -0.55 8.60 8.11 2gvsA1 GLU 104 HA -0.03 0.16 0.73 -0.75 4.29 4.40 2gvsA1 GLU 104 HB2 -0.04 -0.04 0.05 -0.04 2.09 2.02 2gvsA1 GLU 104 HB3 -0.02 -0.03 -0.04 -0.04 1.99 1.86 2gvsA1 GLU 104 HG2 -0.08 -0.05 -0.43 -0.04 2.34 1.74 2gvsA1 GLU 104 HG3 -0.10 0.03 -0.16 -0.04 2.34 2.07 2gvsA1 LYS 105 H -0.00 0.51 0.17 -0.55 8.42 8.55 2gvsA1 LYS 105 HA 0.03 -0.08 0.25 -0.75 4.32 3.77 2gvsA1 LYS 105 HB2 -0.01 0.04 -0.08 -0.04 1.87 1.78 2gvsA1 LYS 105 HB3 -0.02 0.11 -0.01 -0.04 1.79 1.83 2gvsA1 LYS 105 HG2 -0.00 -0.07 -0.03 -0.04 1.46 1.31 2gvsA1 LYS 105 HG3 -0.02 0.00 -0.02 -0.04 1.46 1.39 2gvsA1 LYS 105 HD2 -0.03 0.00 -0.00 -0.04 1.69 1.62 2gvsA1 LYS 105 HD3 -0.00 -0.05 -0.13 -0.04 1.68 1.46 2gvsA1 LYS 105 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 2gvsA1 LYS 105 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2gvsA1 GLU 106 H 0.06 0.07 -0.11 -0.55 8.60 8.07 2gvsA1 GLU 106 HA 0.04 0.17 0.25 -0.75 4.29 4.00 2gvsA1 GLU 106 HB2 0.06 -0.00 0.06 -0.04 2.09 2.16 2gvsA1 GLU 106 HB3 0.05 0.04 0.01 -0.04 1.99 2.05 2gvsA1 GLU 106 HG2 0.14 0.02 -0.02 -0.04 2.34 2.44 2gvsA1 GLU 106 HG3 0.11 -0.08 -0.04 -0.04 2.34 2.29 2gvsA1 LEU 107 H 0.05 -0.00 -0.43 -0.55 8.37 7.43 2gvsA1 LEU 107 HA 0.05 0.05 0.53 -0.75 4.35 4.23 2gvsA1 LEU 107 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 2gvsA1 LEU 107 HB3 0.02 0.07 -0.01 -0.04 1.64 1.68 2gvsA1 LEU 107 HG 0.01 0.01 -0.02 -0.04 1.64 1.59 2gvsA1 LEU 107 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 2gvsA1 LEU 107 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 2gvsA1 HIS 108 H 0.13 0.25 0.21 -0.55 8.41 8.46 2gvsA1 HIS 108 HA 0.00 0.02 0.41 -0.75 4.63 4.32 2gvsA1 HIS 108 HB2 0.00 0.04 0.14 -0.04 3.26 3.41 2gvsA1 HIS 108 HB3 0.00 -0.04 0.07 -0.04 3.20 3.20 2gvsA1 HIS 108 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 2gvsA1 HIS 108 HE1 -0.00 -0.04 -0.02 -0.04 7.75 7.65 2gvsA1 GLN 109 H -0.31 0.08 0.08 -0.55 8.47 7.78 2gvsA1 GLN 109 HA 0.01 0.14 0.27 -0.75 4.36 4.02 2gvsA1 GLN 109 HB2 -0.10 0.05 0.10 -0.04 2.15 2.15 2gvsA1 GLN 109 HB3 -0.08 -0.02 0.08 -0.04 2.02 1.96 2gvsA1 GLN 109 HG2 -0.03 -0.01 0.03 -0.04 2.40 2.35 2gvsA1 GLN 109 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 2gvsA1 GLN 109 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 2gvsA1 GLN 109 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64