============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 4 0.900 -7.694 1.089 38.196 -99.200 -91.000 HIS 13 0.900 9.406 -0.546 30.080 -99.200 -91.000 TYR 15 0.840 9.658 -3.240 24.440 -99.200 -91.000 TYR 20 0.840 27.025 -0.393 29.465 -99.200 -91.000 HIS 24 0.900 32.279 5.320 30.373 -99.200 -91.000 HIS 33 0.900 15.901 -13.409 14.476 -99.200 -91.000 TRP 36 1.040 19.725 -10.504 13.210 -99.200 -91.000 TRP6 36 1.020 21.528 -9.521 12.025 -99.200 -91.000 HIS 42 0.900 21.781 8.550 16.789 -99.200 -91.000 PHE 51 1.000 25.626 -5.291 29.951 -99.200 -91.000 HIS 55 0.900 14.628 -1.643 37.288 -99.200 -91.000 HIS 75 0.900 19.577 1.789 4.256 -99.200 -91.000 TYR 78 0.840 23.852 7.639 9.496 -99.200 -91.000 HIS 83 0.900 21.831 12.278 12.789 -99.200 -91.000 HIS 119 0.900 5.538 2.341 25.310 -99.200 -91.000 TRP 123 1.040 19.009 1.888 28.347 -99.200 -91.000 TRP6 123 1.020 18.533 0.452 30.171 -99.200 -91.000 PHE 131 1.000 19.537 9.314 41.401 -99.200 -91.000 TYR 139 0.840 2.173 6.667 29.046 -99.200 -91.000 HIS 141 0.900 -0.928 11.499 22.195 -99.200 -91.000 HIS 150 0.900 5.296 25.746 10.523 -99.200 -91.000 TYR 152 0.840 12.673 19.644 14.164 -99.200 -91.000 TYR 168 0.840 6.947 22.243 26.914 -99.200 -91.000 HIS 186 0.900 2.449 -4.359 16.196 -99.200 -91.000 TRP 193 1.040 16.908 14.111 13.005 -99.200 -91.000 TRP6 193 1.020 16.057 16.265 12.500 -99.200 -91.000 TYR 207 0.840 10.765 9.943 18.080 -99.200 -91.000 TYR 213 0.840 14.754 2.421 6.834 -99.200 -91.000 TRP 216 1.040 18.854 -2.747 4.890 -99.200 -91.000 TRP6 216 1.020 19.241 -2.222 7.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gvlA1 LYS 15 HA 0.39 0.00 0.12 -0.75 4.32 4.08 1gvlA1 LYS 15 HB2 0.08 0.01 0.03 -0.04 1.87 1.95 1gvlA1 LYS 15 HB3 0.03 -0.01 -0.06 -0.04 1.79 1.71 1gvlA1 LYS 15 HG2 0.10 -0.08 0.02 -0.04 1.46 1.46 1gvlA1 LYS 15 HG3 0.12 0.03 -0.01 -0.04 1.46 1.56 1gvlA1 LYS 15 HD2 0.04 0.01 -0.03 -0.04 1.69 1.68 1gvlA1 LYS 15 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.60 1gvlA1 LYS 15 HE2 0.06 -0.04 -0.12 -0.04 2.99 2.85 1gvlA1 LYS 15 HE3 0.05 0.03 -0.05 -0.04 2.99 2.97 1gvlA1 LEU 16 H -0.16 0.00 0.09 -0.55 8.37 7.75 1gvlA1 LEU 16 HA -0.08 0.00 0.40 -0.75 4.35 3.92 1gvlA1 LEU 16 HB2 -0.16 0.00 0.13 -0.04 1.64 1.56 1gvlA1 LEU 16 HB3 -0.09 -0.00 0.04 -0.04 1.64 1.55 1gvlA1 LEU 16 HG -0.06 -0.01 0.05 -0.04 1.64 1.58 1gvlA1 LEU 16 HD13 -0.04 -0.00 0.00 -0.04 0.93 0.85 1gvlA1 LEU 16 HD23 -0.07 -0.01 0.10 -0.04 0.89 0.87 1gvlA1 VAL 17 H -0.05 0.14 0.17 -0.55 8.24 7.95 1gvlA1 VAL 17 HA -0.01 0.02 0.39 -0.75 4.13 3.77 1gvlA1 VAL 17 HB -0.07 0.24 0.13 -0.04 2.12 2.38 1gvlA1 VAL 17 HG13 0.01 0.00 -0.00 -0.04 0.97 0.94 1gvlA1 VAL 17 HG23 -0.04 -0.03 -0.17 -0.04 0.95 0.66 1gvlA1 HIS 18 H -0.14 0.41 -1.21 -0.55 8.41 6.92 1gvlA1 HIS 18 HA -0.00 -0.02 0.25 -0.75 4.63 4.11 1gvlA1 HIS 18 HB2 0.00 0.25 -0.08 -0.04 3.26 3.40 1gvlA1 HIS 18 HB3 0.00 -0.07 0.08 -0.04 3.20 3.17 1gvlA1 HIS 18 HD2 -0.00 -0.02 -0.03 -0.04 6.97 6.88 1gvlA1 HIS 18 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.68 1gvlA1 GLY 19 H 0.06 -0.18 -2.78 -0.55 8.43 4.99 1gvlA1 GLY 19 HA2 0.07 0.12 0.64 -0.51 4.01 4.33 1gvlA1 GLY 19 HA3 0.05 -0.06 0.18 -0.51 4.01 3.68 1gvlA1 GLY 20 H 0.08 0.13 0.15 -0.55 8.43 8.24 1gvlA1 GLY 20 HA2 0.06 0.24 0.73 -0.51 4.01 4.53 1gvlA1 GLY 20 HA3 0.11 0.04 0.29 -0.51 4.01 3.95 1gvlA1 PRO 21 HA 0.00 0.10 0.38 -0.51 4.44 4.40 1gvlA1 PRO 21 HB2 -0.68 0.08 -0.04 -0.04 2.28 1.59 1gvlA1 PRO 21 HB3 -0.27 0.05 0.08 -0.04 2.02 1.84 1gvlA1 PRO 21 HG2 0.10 0.06 0.03 -0.04 2.03 2.18 1gvlA1 PRO 21 HG3 0.06 0.05 0.06 -0.04 2.03 2.15 1gvlA1 PRO 21 HD2 0.25 0.12 0.16 -0.04 3.68 4.17 1gvlA1 PRO 21 HD3 0.09 0.18 0.21 -0.04 3.65 4.09 1gvlA1 CYS 22 H 0.09 0.06 -0.33 -0.55 8.50 7.77 1gvlA1 CYS 22 HA -0.09 0.19 0.34 -0.75 4.58 4.27 1gvlA1 CYS 22 HB2 -0.25 -0.06 -0.03 -0.04 2.97 2.58 1gvlA1 CYS 22 HB3 -0.20 0.13 0.02 -0.04 2.97 2.89 1gvlA1 ASP 23 H 0.04 0.38 -0.34 -0.55 8.40 7.94 1gvlA1 ASP 23 HA 0.02 0.17 0.72 -0.75 4.63 4.79 1gvlA1 ASP 23 HB2 0.03 0.07 0.06 -0.04 2.71 2.83 1gvlA1 ASP 23 HB3 0.02 -0.02 0.05 -0.04 2.70 2.70 1gvlA1 LYS 24 H -0.02 0.27 -0.25 -0.55 8.42 7.86 1gvlA1 LYS 24 HA -0.08 -0.10 0.32 -0.75 4.32 3.70 1gvlA1 LYS 24 HB2 -0.49 0.13 0.06 -0.04 1.87 1.53 1gvlA1 LYS 24 HB3 -0.31 0.04 0.09 -0.04 1.79 1.57 1gvlA1 LYS 24 HG2 -0.04 -0.02 0.08 -0.04 1.46 1.44 1gvlA1 LYS 24 HG3 -0.08 -0.03 0.07 -0.04 1.46 1.39 1gvlA1 LYS 24 HD2 -0.06 0.00 0.04 -0.04 1.69 1.63 1gvlA1 LYS 24 HD3 -0.04 -0.04 -0.06 -0.04 1.68 1.51 1gvlA1 LYS 24 HE2 0.01 -0.06 -0.19 -0.04 2.99 2.72 1gvlA1 LYS 24 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 1gvlA1 THR 25 H -0.08 0.02 0.21 -0.55 8.28 7.89 1gvlA1 THR 25 HA 0.03 0.19 0.64 -0.75 4.39 4.50 1gvlA1 THR 25 HB -0.03 -0.05 0.09 -0.04 4.32 4.28 1gvlA1 THR 25 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 1gvlA1 SER 26 H -0.16 0.04 0.02 -0.55 8.46 7.82 1gvlA1 SER 26 HA -0.03 0.22 0.79 -0.75 4.49 4.71 1gvlA1 SER 26 HB2 0.00 0.05 -0.05 -0.04 3.95 3.91 1gvlA1 SER 26 HB3 -0.05 -0.09 0.01 -0.04 3.93 3.76 1gvlA1 HIS 27 H -0.06 0.28 -0.02 -0.55 8.41 8.06 1gvlA1 HIS 27 HA -0.22 0.16 0.71 -0.75 4.63 4.52 1gvlA1 HIS 27 HB2 -0.32 0.03 0.17 -0.04 3.26 3.10 1gvlA1 HIS 27 HB3 -0.65 -0.08 0.08 -0.04 3.20 2.51 1gvlA1 HIS 27 HD2 -0.03 -0.07 0.00 -0.04 6.97 6.82 1gvlA1 HIS 27 HE1 -0.13 0.13 -0.12 -0.04 7.75 7.58 1gvlA1 PRO 28 HA 0.01 0.30 0.40 -0.51 4.44 4.63 1gvlA1 PRO 28 HB2 0.11 -0.00 -0.14 -0.04 2.28 2.20 1gvlA1 PRO 28 HB3 0.05 0.02 -0.45 -0.04 2.02 1.59 1gvlA1 PRO 28 HG2 0.11 0.03 -0.04 -0.04 2.03 2.09 1gvlA1 PRO 28 HG3 0.02 0.15 -0.03 -0.04 2.03 2.13 1gvlA1 PRO 28 HD2 0.04 0.08 0.10 -0.04 3.68 3.85 1gvlA1 PRO 28 HD3 -0.07 0.26 -0.24 -0.04 3.65 3.56 1gvlA1 TYR 29 H -0.61 0.02 -0.38 -0.55 8.29 6.78 1gvlA1 TYR 29 HA 0.08 0.24 0.85 -0.75 4.56 4.98 1gvlA1 TYR 29 HB2 0.06 -0.09 0.20 -0.04 3.06 3.18 1gvlA1 TYR 29 HB3 0.05 0.20 -0.05 -0.04 2.98 3.15 1gvlA1 TYR 29 HD2 0.06 0.01 -0.15 -0.04 7.15 7.02 1gvlA1 TYR 29 HE2 0.08 0.00 -0.08 -0.04 6.85 6.81 1gvlA1 GLN 30 H -0.24 0.43 -0.05 -0.55 8.47 8.07 1gvlA1 GLN 30 HA 0.09 0.14 0.73 -0.75 4.36 4.56 1gvlA1 GLN 30 HB2 -0.28 -0.09 0.11 -0.04 2.15 1.85 1gvlA1 GLN 30 HB3 -0.10 0.13 0.20 -0.04 2.02 2.21 1gvlA1 GLN 30 HG2 -0.62 -0.04 -0.10 -0.04 2.40 1.60 1gvlA1 GLN 30 HG3 0.23 0.07 -0.35 -0.04 2.39 2.30 1gvlA1 GLN 30 HE21 -0.16 -0.02 -0.10 -0.04 6.97 6.65 1gvlA1 GLN 30 HE22 -0.82 -0.04 -0.12 -0.04 7.69 6.68 1gvlA1 ALA 31 H 0.23 0.59 0.32 -0.55 8.40 8.99 1gvlA1 ALA 31 HA 0.28 0.31 0.99 -0.75 4.34 5.16 1gvlA1 ALA 31 HB3 0.17 -0.04 -0.20 -0.04 1.41 1.30 1gvlA1 ALA 32 H 0.22 0.58 0.30 -0.55 8.40 8.96 1gvlA1 ALA 32 HA 0.03 0.19 0.89 -0.75 4.34 4.69 1gvlA1 ALA 32 HB3 -0.62 -0.01 -0.03 -0.04 1.41 0.71 1gvlA1 LEU 33 H 0.02 0.67 0.27 -0.55 8.37 8.79 1gvlA1 LEU 33 HA 0.12 0.29 1.00 -0.75 4.35 5.01 1gvlA1 LEU 33 HB2 0.05 0.03 0.08 -0.04 1.64 1.76 1gvlA1 LEU 33 HB3 0.05 0.02 -0.08 -0.04 1.64 1.59 1gvlA1 LEU 33 HG 0.06 -0.00 -0.18 -0.04 1.64 1.47 1gvlA1 LEU 33 HD13 0.12 -0.00 -0.68 -0.04 0.93 0.32 1gvlA1 LEU 33 HD23 0.04 0.02 -0.19 -0.04 0.89 0.72 1gvlA1 TYR 34 H 0.24 0.78 0.37 -0.55 8.29 9.12 1gvlA1 TYR 34 HA 0.01 0.26 1.07 -0.75 4.56 5.15 1gvlA1 TYR 34 HB2 0.10 0.04 -0.02 -0.04 3.06 3.14 1gvlA1 TYR 34 HB3 0.04 -0.12 -0.23 -0.04 2.98 2.63 1gvlA1 TYR 34 HD2 0.05 -0.09 -0.52 -0.04 7.15 6.54 1gvlA1 TYR 34 HE2 -0.25 0.01 -0.15 -0.04 6.85 6.42 1gvlA1 THR 35 H 0.05 0.65 0.28 -0.55 8.28 8.71 1gvlA1 THR 35 HA 0.06 0.23 0.65 -0.75 4.39 4.58 1gvlA1 THR 35 HB 0.04 0.05 -0.11 -0.04 4.32 4.25 1gvlA1 THR 35 HG23 0.04 0.00 -0.03 -0.04 1.22 1.19 1gvlA1 SER 36 H 0.03 0.26 0.08 -0.55 8.46 8.28 1gvlA1 SER 36 HA 0.00 0.05 0.32 -0.75 4.49 4.10 1gvlA1 SER 36 HB2 0.05 0.11 -0.10 -0.04 3.95 3.97 1gvlA1 SER 36 HB3 0.01 0.00 0.23 -0.04 3.93 4.12 1gvlA1 GLY 38 H 0.07 0.08 -0.35 -0.55 8.43 7.69 1gvlA1 GLY 38 HA2 0.07 0.01 0.25 -0.51 4.01 3.83 1gvlA1 GLY 38 HA3 -0.18 0.13 0.45 -0.51 4.01 3.90 1gvlA1 HIS 39 H 0.00 0.56 -0.31 -0.55 8.41 8.11 1gvlA1 HIS 39 HA -0.12 0.07 1.00 -0.75 4.63 4.84 1gvlA1 HIS 39 HB2 -0.05 0.11 0.04 -0.04 3.26 3.32 1gvlA1 HIS 39 HB3 -0.10 0.04 -0.05 -0.04 3.20 3.06 1gvlA1 HIS 39 HD2 -0.00 0.03 -0.02 -0.04 6.97 6.93 1gvlA1 HIS 39 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.64 1gvlA1 LEU 40 H -0.40 0.13 0.07 -0.55 8.37 7.62 1gvlA1 LEU 40 HA -1.00 0.13 0.50 -0.75 4.35 3.22 1gvlA1 LEU 40 HB2 -0.72 -0.03 -0.02 -0.04 1.64 0.83 1gvlA1 LEU 40 HB3 -0.31 0.00 0.09 -0.04 1.64 1.38 1gvlA1 LEU 40 HG -0.65 0.01 -0.12 -0.04 1.64 0.84 1gvlA1 LEU 40 HD13 -0.63 -0.01 -0.15 -0.04 0.93 0.09 1gvlA1 LEU 40 HD23 -0.25 0.01 -0.23 -0.04 0.89 0.37 1gvlA1 LEU 41 H -0.20 0.64 0.49 -0.55 8.37 8.76 1gvlA1 LEU 41 HA -0.04 0.09 0.59 -0.75 4.35 4.23 1gvlA1 LEU 41 HB2 -0.02 -0.03 0.03 -0.04 1.64 1.58 1gvlA1 LEU 41 HB3 -0.02 0.06 0.07 -0.04 1.64 1.70 1gvlA1 LEU 41 HG 0.03 -0.01 -0.21 -0.04 1.64 1.41 1gvlA1 LEU 41 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1gvlA1 LEU 41 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 1gvlA1 CYS 42 H -0.03 0.31 0.27 -0.55 8.50 8.49 1gvlA1 CYS 42 HA 0.10 0.07 0.75 -0.75 4.58 4.75 1gvlA1 CYS 42 HB2 0.03 -0.08 -0.11 -0.04 2.97 2.78 1gvlA1 CYS 42 HB3 0.05 0.22 0.07 -0.04 2.97 3.28 1gvlA1 GLY 43 H 0.18 0.66 0.32 -0.55 8.43 9.05 1gvlA1 GLY 43 HA2 0.45 0.22 0.95 -0.51 4.01 5.11 1gvlA1 GLY 43 HA3 0.32 -0.05 0.35 -0.51 4.01 4.12 1gvlA1 GLY 44 H 0.24 0.42 0.33 -0.55 8.43 8.87 1gvlA1 GLY 44 HA2 0.11 0.31 0.61 -0.51 4.01 4.53 1gvlA1 GLY 44 HA3 0.13 -0.04 0.22 -0.51 4.01 3.82 1gvlA1 VAL 45 H 0.13 0.63 0.36 -0.55 8.24 8.81 1gvlA1 VAL 45 HA 0.20 0.34 1.16 -0.75 4.13 5.06 1gvlA1 VAL 45 HB 0.12 -0.09 0.10 -0.04 2.12 2.21 1gvlA1 VAL 45 HG13 0.17 0.03 -0.03 -0.04 0.97 1.10 1gvlA1 VAL 45 HG23 0.11 0.03 -0.13 -0.04 0.95 0.93 1gvlA1 LEU 46 H 0.19 0.66 0.31 -0.55 8.37 8.99 1gvlA1 LEU 46 HA 0.15 0.11 0.73 -0.75 4.35 4.59 1gvlA1 LEU 46 HB2 0.13 0.00 0.01 -0.04 1.64 1.75 1gvlA1 LEU 46 HB3 0.16 0.07 0.16 -0.04 1.64 1.98 1gvlA1 LEU 46 HG 0.12 -0.10 -0.30 -0.04 1.64 1.32 1gvlA1 LEU 46 HD13 0.10 0.04 -0.08 -0.04 0.93 0.95 1gvlA1 LEU 46 HD23 0.08 -0.01 -0.34 -0.04 0.89 0.58 1gvlA1 ILE 47 H 0.18 0.54 0.44 -0.55 8.25 8.86 1gvlA1 ILE 47 HA 0.09 0.19 1.01 -0.75 4.18 4.71 1gvlA1 ILE 47 HB 0.08 -0.02 0.12 -0.04 1.89 2.03 1gvlA1 ILE 47 HG12 0.16 0.02 -0.09 -0.04 1.49 1.54 1gvlA1 ILE 47 HG13 0.18 0.03 -0.22 -0.04 1.21 1.15 1gvlA1 ILE 47 HG23 0.09 0.05 -0.18 -0.04 0.93 0.85 1gvlA1 ILE 47 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1gvlA1 HIS 48 H 0.22 0.37 0.25 -0.55 8.41 8.71 1gvlA1 HIS 48 HA 0.09 0.17 0.56 -0.75 4.63 4.70 1gvlA1 HIS 48 HB2 0.10 0.17 -0.16 -0.04 3.26 3.33 1gvlA1 HIS 48 HB3 0.32 -0.08 0.01 -0.04 3.20 3.41 1gvlA1 HIS 48 HD2 0.05 0.04 0.04 -0.04 6.97 7.05 1gvlA1 HIS 48 HE1 0.15 0.06 -0.01 -0.04 7.75 7.90 1gvlA1 PRO 49 HA 0.03 0.07 0.55 -0.51 4.44 4.58 1gvlA1 PRO 49 HB2 -0.04 0.03 0.07 -0.04 2.28 2.30 1gvlA1 PRO 49 HB3 -0.04 0.20 0.16 -0.04 2.02 2.30 1gvlA1 PRO 49 HG2 -0.24 0.06 0.09 -0.04 2.03 1.90 1gvlA1 PRO 49 HG3 -0.12 0.06 0.08 -0.04 2.03 2.01 1gvlA1 PRO 49 HD2 -1.32 0.12 0.21 -0.04 3.68 2.65 1gvlA1 PRO 49 HD3 -0.26 0.16 0.16 -0.04 3.65 3.66 1gvlA1 LEU 50 H 0.81 0.05 -0.38 -0.55 8.37 8.30 1gvlA1 LEU 50 HA -0.06 0.27 0.97 -0.75 4.35 4.78 1gvlA1 LEU 50 HB2 0.22 -0.01 0.00 -0.04 1.64 1.82 1gvlA1 LEU 50 HB3 -0.57 0.02 0.09 -0.04 1.64 1.14 1gvlA1 LEU 50 HG 0.07 -0.10 -0.18 -0.04 1.64 1.38 1gvlA1 LEU 50 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 1gvlA1 LEU 50 HD23 -0.13 0.05 -0.22 -0.04 0.89 0.54 1gvlA1 TRP 51 H 0.34 0.41 -0.08 -0.55 7.97 8.08 1gvlA1 TRP 51 HA 0.02 0.43 1.20 -0.75 4.62 5.51 1gvlA1 TRP 51 HB2 0.02 -0.11 -0.03 -0.04 3.23 3.07 1gvlA1 TRP 51 HB3 -0.02 0.01 -0.12 -0.04 3.23 3.05 1gvlA1 TRP 51 HD1 -0.39 -0.17 -0.18 -0.04 7.22 6.44 1gvlA1 TRP 51 HE1 -0.24 0.11 -0.05 -0.04 10.20 9.99 1gvlA1 TRP 51 HE3 -0.06 -0.06 -0.39 -0.04 7.59 7.03 1gvlA1 TRP 51 HZ2 -0.12 0.14 -0.05 -0.04 7.44 7.37 1gvlA1 TRP 51 HZ3 -0.08 -0.02 -0.30 -0.04 7.13 6.69 1gvlA1 TRP 51 HH2 -0.10 0.00 -0.13 -0.04 7.19 6.92 1gvlA1 VAL 52 H 0.20 0.61 0.34 -0.55 8.24 8.84 1gvlA1 VAL 52 HA 0.16 0.22 0.96 -0.75 4.13 4.72 1gvlA1 VAL 52 HB 0.09 0.01 0.04 -0.04 2.12 2.22 1gvlA1 VAL 52 HG13 0.11 -0.02 -0.32 -0.04 0.97 0.70 1gvlA1 VAL 52 HG23 0.09 -0.01 -0.25 -0.04 0.95 0.74 1gvlA1 LEU 53 H 0.14 0.77 0.40 -0.55 8.37 9.13 1gvlA1 LEU 53 HA 0.12 0.24 0.99 -0.75 4.35 4.95 1gvlA1 LEU 53 HB2 0.11 -0.04 0.02 -0.04 1.64 1.68 1gvlA1 LEU 53 HB3 0.10 -0.00 0.14 -0.04 1.64 1.84 1gvlA1 LEU 53 HG 0.08 0.07 -0.04 -0.04 1.64 1.71 1gvlA1 LEU 53 HD13 0.14 0.01 -0.10 -0.04 0.93 0.95 1gvlA1 LEU 53 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.83 1gvlA1 THR 54 H 0.06 0.62 0.37 -0.55 8.28 8.79 1gvlA1 THR 54 HA 0.04 0.30 0.73 -0.75 4.39 4.70 1gvlA1 THR 54 HB 0.06 -0.04 -0.18 -0.04 4.32 4.12 1gvlA1 THR 54 HG23 -0.00 0.04 -0.27 -0.04 1.22 0.95 1gvlA1 ALA 55 H -0.12 0.20 0.22 -0.55 8.40 8.16 1gvlA1 ALA 55 HA -0.15 0.26 0.57 -0.75 4.34 4.27 1gvlA1 ALA 55 HB3 -0.43 0.01 0.09 -0.04 1.41 1.05 1gvlA1 ALA 56 H -0.32 0.12 -0.36 -0.55 8.40 7.29 1gvlA1 ALA 56 HA -0.27 0.11 0.23 -0.75 4.34 3.66 1gvlA1 ALA 56 HB3 -0.95 0.05 0.05 -0.04 1.41 0.51 1gvlA1 HIS 57 H -0.35 0.06 -0.28 -0.55 8.41 7.29 1gvlA1 HIS 57 HA -0.11 0.10 0.32 -0.75 4.63 4.18 1gvlA1 HIS 57 HB2 0.03 0.06 0.11 -0.04 3.26 3.42 1gvlA1 HIS 57 HB3 -0.25 -0.05 0.06 -0.04 3.20 2.92 1gvlA1 HIS 57 HD2 0.05 0.04 -0.31 -0.04 6.97 6.71 1gvlA1 HIS 57 HE1 0.09 0.18 0.27 -0.04 7.75 8.25 1gvlA1 CYS 58 H -0.32 0.30 -0.93 -0.55 8.50 7.01 1gvlA1 CYS 58 HA 0.00 0.16 0.53 -0.75 4.58 4.52 1gvlA1 CYS 58 HB2 -0.14 0.22 -0.02 -0.04 2.97 2.99 1gvlA1 CYS 58 HB3 -0.04 -0.05 -0.00 -0.04 2.97 2.84 1gvlA1 LYS 59 H -0.07 0.41 -0.31 -0.55 8.42 7.89 1gvlA1 LYS 59 HA -0.01 -0.04 0.31 -0.75 4.32 3.82 1gvlA1 LYS 59 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.82 1gvlA1 LYS 59 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 1gvlA1 LYS 59 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.30 1gvlA1 LYS 59 HG3 0.02 -0.02 -0.28 -0.04 1.46 1.14 1gvlA1 LYS 59 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1gvlA1 LYS 59 HD3 0.01 -0.07 -0.08 -0.04 1.68 1.51 1gvlA1 LYS 59 HE2 0.02 0.00 -0.21 -0.04 2.99 2.76 1gvlA1 LYS 59 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.87 1gvlA1 LYS 60 H 0.01 0.24 0.22 -0.55 8.42 8.33 1gvlA1 LYS 60 HA 0.02 0.11 0.54 -0.75 4.32 4.24 1gvlA1 LYS 60 HB2 0.02 0.08 -0.18 -0.04 1.87 1.75 1gvlA1 LYS 60 HB3 0.02 0.05 -0.05 -0.04 1.79 1.78 1gvlA1 LYS 60 HG2 0.03 -0.05 -0.03 -0.04 1.46 1.36 1gvlA1 LYS 60 HG3 0.03 -0.05 0.09 -0.04 1.46 1.48 1gvlA1 LYS 60 HD2 0.03 0.05 0.17 -0.04 1.69 1.90 1gvlA1 LYS 60 HD3 0.03 0.09 -0.22 -0.04 1.68 1.54 1gvlA1 LYS 60 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.92 1gvlA1 LYS 60 HE3 0.03 -0.07 0.00 -0.04 2.99 2.91 1gvlA1 PRO 61 HA 0.01 0.04 0.64 -0.51 4.44 4.63 1gvlA1 PRO 61 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 1gvlA1 PRO 61 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1gvlA1 PRO 61 HG2 0.02 0.04 0.06 -0.04 2.03 2.10 1gvlA1 PRO 61 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 1gvlA1 PRO 61 HD2 0.02 0.12 0.17 -0.04 3.68 3.95 1gvlA1 PRO 61 HD3 0.02 0.17 0.15 -0.04 3.65 3.95 1gvlA1 ASN 63 H 0.00 0.11 0.16 -0.55 8.53 8.26 1gvlA1 ASN 63 HA -0.01 0.07 0.37 -0.75 4.76 4.44 1gvlA1 ASN 63 HB2 0.01 0.04 -0.12 -0.04 2.88 2.76 1gvlA1 ASN 63 HB3 -0.01 0.01 0.15 -0.04 2.79 2.90 1gvlA1 ASN 63 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1gvlA1 ASN 63 HD22 0.00 0.00 -0.09 -0.04 7.74 7.62 1gvlA1 LEU 64 H 0.00 0.03 -0.18 -0.55 8.37 7.67 1gvlA1 LEU 64 HA 0.03 0.25 0.50 -0.75 4.35 4.38 1gvlA1 LEU 64 HB2 0.00 -0.10 0.02 -0.04 1.64 1.51 1gvlA1 LEU 64 HB3 0.02 0.01 -0.08 -0.04 1.64 1.54 1gvlA1 LEU 64 HG 0.01 0.15 -0.05 -0.04 1.64 1.71 1gvlA1 LEU 64 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 1gvlA1 LEU 64 HD23 0.02 0.03 -0.11 -0.04 0.89 0.79 1gvlA1 GLN 65 H 0.05 0.61 0.43 -0.55 8.47 9.02 1gvlA1 GLN 65 HA -0.09 0.10 0.83 -0.75 4.36 4.44 1gvlA1 GLN 65 HB2 -0.01 -0.09 0.01 -0.04 2.15 2.02 1gvlA1 GLN 65 HB3 -0.23 -0.02 -0.06 -0.04 2.02 1.68 1gvlA1 GLN 65 HG2 -0.00 0.18 -0.13 -0.04 2.40 2.41 1gvlA1 GLN 65 HG3 -0.04 -0.08 -0.09 -0.04 2.39 2.14 1gvlA1 GLN 65 HE21 -0.05 -0.09 -0.06 -0.04 6.97 6.74 1gvlA1 GLN 65 HE22 -0.02 0.27 -0.12 -0.04 7.69 7.78 1gvlA1 VAL 66 H -0.20 0.61 0.26 -0.55 8.24 8.36 1gvlA1 VAL 66 HA 0.02 0.37 1.14 -0.75 4.13 4.90 1gvlA1 VAL 66 HB -0.09 0.04 0.06 -0.04 2.12 2.10 1gvlA1 VAL 66 HG13 0.04 -0.02 -0.29 -0.04 0.97 0.66 1gvlA1 VAL 66 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.62 1gvlA1 PHE 67 H 0.16 0.60 0.32 -0.55 8.34 8.88 1gvlA1 PHE 67 HA -0.04 0.23 0.95 -0.75 4.62 5.01 1gvlA1 PHE 67 HB2 -0.10 -0.10 0.10 -0.04 3.15 3.01 1gvlA1 PHE 67 HB3 -0.06 0.07 -0.04 -0.04 3.06 2.99 1gvlA1 PHE 67 HD2 -0.15 0.10 -0.15 -0.04 7.28 7.04 1gvlA1 PHE 67 HE2 -0.56 0.13 -0.18 -0.04 7.38 6.73 1gvlA1 PHE 67 HZ -0.34 0.03 -0.22 -0.04 7.32 6.75 1gvlA1 LEU 68 H 0.10 0.33 0.16 -0.55 8.37 8.41 1gvlA1 LEU 68 HA 0.16 0.22 0.85 -0.75 4.35 4.82 1gvlA1 LEU 68 HB2 0.06 0.02 -0.03 -0.04 1.64 1.64 1gvlA1 LEU 68 HB3 0.08 0.04 0.00 -0.04 1.64 1.73 1gvlA1 LEU 68 HG 0.04 -0.07 -0.31 -0.04 1.64 1.26 1gvlA1 LEU 68 HD13 0.03 0.00 -0.12 -0.04 0.93 0.80 1gvlA1 LEU 68 HD23 0.10 0.03 -0.18 -0.04 0.89 0.80 1gvlA1 GLY 69 H 0.13 0.29 0.15 -0.55 8.43 8.45 1gvlA1 GLY 69 HA2 0.09 0.24 0.34 -0.51 4.01 4.18 1gvlA1 GLY 69 HA3 0.08 -0.04 0.30 -0.51 4.01 3.84 1gvlA1 LYS 70 H 0.23 0.10 -0.30 -0.55 8.42 7.90 1gvlA1 LYS 70 HA 0.15 0.15 0.73 -0.75 4.32 4.60 1gvlA1 LYS 70 HB2 0.24 -0.00 -0.19 -0.04 1.87 1.87 1gvlA1 LYS 70 HB3 0.10 -0.07 -0.15 -0.04 1.79 1.63 1gvlA1 LYS 70 HG2 0.19 -0.01 -0.33 -0.04 1.46 1.28 1gvlA1 LYS 70 HG3 -0.08 -0.02 -0.12 -0.04 1.46 1.20 1gvlA1 LYS 70 HD2 0.06 -0.11 0.00 -0.04 1.69 1.60 1gvlA1 LYS 70 HD3 0.12 0.11 -0.38 -0.04 1.68 1.49 1gvlA1 LYS 70 HE2 0.30 0.08 -0.00 -0.04 2.99 3.32 1gvlA1 LYS 70 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.92 1gvlA1 HIS 71 H 0.25 0.01 0.19 -0.55 8.41 8.32 1gvlA1 HIS 71 HA 0.17 0.20 0.92 -0.75 4.63 5.17 1gvlA1 HIS 71 HB2 0.06 0.06 -0.00 -0.04 3.26 3.34 1gvlA1 HIS 71 HB3 0.07 -0.05 0.12 -0.04 3.20 3.30 1gvlA1 HIS 71 HD2 0.00 0.44 0.20 -0.04 6.97 7.57 1gvlA1 HIS 71 HE1 0.04 -0.04 -0.00 -0.04 7.75 7.70 1gvlA1 ASN 72 H 0.23 0.04 0.19 -0.55 8.53 8.45 1gvlA1 ASN 72 HA 0.22 0.40 0.90 -0.75 4.76 5.52 1gvlA1 ASN 72 HB2 0.15 0.00 -0.02 -0.04 2.88 2.98 1gvlA1 ASN 72 HB3 0.30 0.07 -0.08 -0.04 2.79 3.04 1gvlA1 ASN 72 HD21 0.10 0.01 0.02 -0.04 7.03 7.11 1gvlA1 ASN 72 HD22 0.57 0.04 -0.12 -0.04 7.74 8.20 1gvlA1 LEU 73 H 0.08 0.78 0.29 -0.55 8.37 8.98 1gvlA1 LEU 73 HA -0.12 0.13 0.95 -0.75 4.35 4.55 1gvlA1 LEU 73 HB2 -0.31 0.00 -0.07 -0.04 1.64 1.22 1gvlA1 LEU 73 HB3 -0.18 0.03 -0.08 -0.04 1.64 1.37 1gvlA1 LEU 73 HG -0.20 -0.09 -0.68 -0.04 1.64 0.63 1gvlA1 LEU 73 HD13 -0.79 0.00 -0.20 -0.04 0.93 -0.10 1gvlA1 LEU 73 HD23 -0.63 0.02 -0.01 -0.04 0.89 0.23 1gvlA1 ARG 74 H -0.09 0.16 0.19 -0.55 8.46 8.16 1gvlA1 ARG 74 HA 0.02 0.17 1.03 -0.75 4.34 4.80 1gvlA1 ARG 74 HB2 -0.02 -0.07 0.02 -0.04 1.90 1.78 1gvlA1 ARG 74 HB3 0.01 0.13 0.07 -0.04 1.80 1.98 1gvlA1 ARG 74 HG2 0.03 0.07 0.00 -0.04 1.67 1.72 1gvlA1 ARG 74 HG3 0.02 -0.04 -0.26 -0.04 1.67 1.34 1gvlA1 ARG 74 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 1gvlA1 ARG 74 HD3 0.02 0.03 -0.02 -0.04 3.22 3.20 1gvlA1 GLN 75 H 0.05 0.14 0.16 -0.55 8.47 8.26 1gvlA1 GLN 75 HA 0.16 0.12 0.65 -0.75 4.36 4.53 1gvlA1 GLN 75 HB2 0.09 -0.01 0.12 -0.04 2.15 2.30 1gvlA1 GLN 75 HB3 0.20 0.08 0.10 -0.04 2.02 2.36 1gvlA1 GLN 75 HG2 0.05 -0.06 0.11 -0.04 2.40 2.45 1gvlA1 GLN 75 HG3 0.08 0.04 0.07 -0.04 2.39 2.53 1gvlA1 GLN 75 HE21 -0.11 -0.50 0.17 -0.04 6.97 6.49 1gvlA1 GLN 75 HE22 -0.03 0.01 -0.09 -0.04 7.69 7.54 1gvlA1 GLN 76 H 0.05 0.87 0.39 -0.55 8.47 9.24 1gvlA1 GLN 76 HA -0.02 -0.04 0.33 -0.75 4.36 3.88 1gvlA1 GLN 76 HB2 -0.01 0.09 0.18 -0.04 2.15 2.36 1gvlA1 GLN 76 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.03 1gvlA1 GLN 76 HG2 0.01 -0.14 -0.74 -0.04 2.40 1.48 1gvlA1 GLN 76 HG3 0.00 -0.01 -0.13 -0.04 2.39 2.21 1gvlA1 GLN 76 HE21 -0.17 0.06 -0.01 -0.04 6.97 6.81 1gvlA1 GLN 76 HE22 0.03 -0.03 -0.06 -0.04 7.69 7.59 1gvlA1 GLU 77 H 0.01 0.17 -0.25 -0.55 8.60 7.98 1gvlA1 GLU 77 HA -0.12 -0.15 0.22 -0.75 4.29 3.48 1gvlA1 GLU 77 HB2 -0.34 0.25 0.15 -0.04 2.09 2.10 1gvlA1 GLU 77 HB3 -0.70 -0.04 -0.01 -0.04 1.99 1.20 1gvlA1 GLU 77 HG2 -1.00 0.03 -0.02 -0.04 2.34 1.31 1gvlA1 GLU 77 HG3 -0.46 0.16 -0.27 -0.04 2.34 1.73 1gvlA1 SER 78 H -0.08 -0.01 0.17 -0.55 8.46 7.99 1gvlA1 SER 78 HA -0.03 0.16 0.59 -0.75 4.49 4.46 1gvlA1 SER 78 HB2 -0.03 -0.07 0.10 -0.04 3.95 3.91 1gvlA1 SER 78 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.87 1gvlA1 SER 79 H -0.08 -0.02 0.05 -0.55 8.46 7.87 1gvlA1 SER 79 HA -0.01 -0.05 0.38 -0.75 4.49 4.06 1gvlA1 SER 79 HB2 -0.04 -0.05 0.14 -0.04 3.95 3.95 1gvlA1 SER 79 HB3 -0.13 -0.01 0.17 -0.04 3.93 3.92 1gvlA1 GLN 80 H 0.03 0.03 0.26 -0.55 8.47 8.24 1gvlA1 GLN 80 HA 0.11 0.10 0.20 -0.75 4.36 4.02 1gvlA1 GLN 80 HB2 0.01 0.03 0.21 -0.04 2.15 2.36 1gvlA1 GLN 80 HB3 0.01 -0.39 0.28 -0.04 2.02 1.88 1gvlA1 GLN 80 HG2 -0.01 -0.02 0.08 -0.04 2.40 2.42 1gvlA1 GLN 80 HG3 -0.02 -0.06 0.09 -0.04 2.39 2.36 1gvlA1 GLN 80 HE21 0.01 0.06 -0.06 -0.04 6.97 6.94 1gvlA1 GLN 80 HE22 -0.02 -0.08 -0.06 -0.04 7.69 7.49 1gvlA1 GLU 81 H 0.01 0.07 0.14 -0.55 8.60 8.26 1gvlA1 GLU 81 HA -0.01 -0.00 0.36 -0.75 4.29 3.88 1gvlA1 GLU 81 HB2 0.04 -0.11 -0.17 -0.04 2.09 1.81 1gvlA1 GLU 81 HB3 0.09 0.19 0.32 -0.04 1.99 2.54 1gvlA1 GLU 81 HG2 0.02 0.01 0.07 -0.04 2.34 2.41 1gvlA1 GLU 81 HG3 0.01 -0.05 0.05 -0.04 2.34 2.32 1gvlA1 GLN 82 H -0.13 -0.02 -0.01 -0.55 8.47 7.76 1gvlA1 GLN 82 HA -0.57 0.30 0.94 -0.75 4.36 4.27 1gvlA1 GLN 82 HB2 -1.25 0.03 -0.05 -0.04 2.15 0.84 1gvlA1 GLN 82 HB3 -0.88 0.07 -0.19 -0.04 2.02 0.98 1gvlA1 GLN 82 HG2 -0.21 -0.10 -0.09 -0.04 2.40 1.96 1gvlA1 GLN 82 HG3 -0.30 -0.05 -0.42 -0.04 2.39 1.59 1gvlA1 GLN 82 HE21 -0.11 -0.00 -0.11 -0.04 6.97 6.70 1gvlA1 GLN 82 HE22 -0.20 -0.03 -0.16 -0.04 7.69 7.26 1gvlA1 SER 83 H -0.35 0.67 0.29 -0.55 8.46 8.52 1gvlA1 SER 83 HA -0.14 0.11 0.88 -0.75 4.49 4.59 1gvlA1 SER 83 HB2 -0.11 0.05 -0.17 -0.04 3.95 3.68 1gvlA1 SER 83 HB3 -0.12 -0.01 0.05 -0.04 3.93 3.81 1gvlA1 SER 84 H -0.11 0.13 0.14 -0.55 8.46 8.07 1gvlA1 SER 84 HA -0.10 0.12 0.62 -0.75 4.49 4.37 1gvlA1 SER 84 HB2 -0.08 -0.04 0.07 -0.04 3.95 3.86 1gvlA1 SER 84 HB3 -0.07 0.13 0.02 -0.04 3.93 3.98 1gvlA1 VAL 85 H -0.06 0.51 0.22 -0.55 8.24 8.36 1gvlA1 VAL 85 HA -0.10 0.18 0.66 -0.75 4.13 4.12 1gvlA1 VAL 85 HB -0.04 0.02 0.09 -0.04 2.12 2.16 1gvlA1 VAL 85 HG13 -0.04 -0.03 -0.22 -0.04 0.97 0.63 1gvlA1 VAL 85 HG23 -0.03 -0.01 -0.24 -0.04 0.95 0.63 1gvlA1 VAL 86 H -0.14 0.67 0.21 -0.55 8.24 8.43 1gvlA1 VAL 86 HA -0.06 0.17 0.88 -0.75 4.13 4.36 1gvlA1 VAL 86 HB -0.07 -0.05 0.10 -0.04 2.12 2.06 1gvlA1 VAL 86 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.72 1gvlA1 VAL 86 HG23 -0.15 0.04 -0.20 -0.04 0.95 0.60 1gvlA1 ARG 87 H -0.11 0.26 0.08 -0.55 8.46 8.14 1gvlA1 ARG 87 HA -0.01 0.10 0.55 -0.75 4.34 4.22 1gvlA1 ARG 87 HB2 -0.06 0.08 -0.23 -0.04 1.90 1.65 1gvlA1 ARG 87 HB3 -0.07 -0.06 0.01 -0.04 1.80 1.64 1gvlA1 ARG 87 HG2 0.07 0.01 -0.13 -0.04 1.67 1.58 1gvlA1 ARG 87 HG3 0.03 0.03 0.06 -0.04 1.67 1.75 1gvlA1 ARG 87 HD2 0.06 0.02 -0.04 -0.04 3.22 3.21 1gvlA1 ARG 87 HD3 0.18 -0.01 -0.10 -0.04 3.22 3.25 1gvlA1 ALA 88 H 0.04 0.25 0.12 -0.55 8.40 8.26 1gvlA1 ALA 88 HA 0.09 0.28 1.02 -0.75 4.34 4.98 1gvlA1 ALA 88 HB3 0.04 -0.00 -0.01 -0.04 1.41 1.40 1gvlA1 VAL 89 H 0.18 0.77 0.22 -0.55 8.24 8.86 1gvlA1 VAL 89 HA 0.14 0.20 1.04 -0.75 4.13 4.76 1gvlA1 VAL 89 HB 0.13 -0.10 0.19 -0.04 2.12 2.31 1gvlA1 VAL 89 HG13 0.20 0.02 -0.11 -0.04 0.97 1.03 1gvlA1 VAL 89 HG23 0.17 0.02 -0.20 -0.04 0.95 0.90 1gvlA1 ILE 90 H 0.12 0.19 0.07 -0.55 8.25 8.08 1gvlA1 ILE 90 HA 0.09 0.08 0.81 -0.75 4.18 4.41 1gvlA1 ILE 90 HB 0.07 0.00 0.04 -0.04 1.89 1.96 1gvlA1 ILE 90 HG12 0.05 -0.05 -0.07 -0.04 1.49 1.37 1gvlA1 ILE 90 HG13 0.01 0.04 -0.01 -0.04 1.21 1.21 1gvlA1 ILE 90 HG23 -0.06 0.05 0.04 -0.04 0.93 0.93 1gvlA1 ILE 90 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.71 1gvlA1 HIS 91 H -0.07 0.49 0.34 -0.55 8.41 8.62 1gvlA1 HIS 91 HA -0.52 0.08 0.44 -0.75 4.63 3.88 1gvlA1 HIS 91 HB2 -0.88 0.04 0.16 -0.04 3.26 2.53 1gvlA1 HIS 91 HB3 -0.33 0.06 0.20 -0.04 3.20 3.09 1gvlA1 HIS 91 HD2 -1.81 -0.00 -0.02 -0.04 6.97 5.09 1gvlA1 HIS 91 HE1 -0.13 0.04 -0.02 -0.04 7.75 7.59 1gvlA1 PRO 92 HA 0.03 0.12 0.41 -0.51 4.44 4.49 1gvlA1 PRO 92 HB2 -0.04 0.01 0.01 -0.04 2.28 2.22 1gvlA1 PRO 92 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 1gvlA1 PRO 92 HG2 -0.19 0.00 0.08 -0.04 2.03 1.89 1gvlA1 PRO 92 HG3 0.02 0.08 0.11 -0.04 2.03 2.19 1gvlA1 PRO 92 HD2 -1.79 0.02 0.20 -0.04 3.68 2.06 1gvlA1 PRO 92 HD3 -0.27 0.21 0.26 -0.04 3.65 3.81 1gvlA1 ASP 93 H 0.58 0.03 -0.37 -0.55 8.40 8.09 1gvlA1 ASP 93 HA 0.07 0.25 0.81 -0.75 4.63 5.00 1gvlA1 ASP 93 HB2 0.16 -0.05 0.00 -0.04 2.71 2.78 1gvlA1 ASP 93 HB3 0.04 -0.02 0.10 -0.04 2.70 2.78 1gvlA1 TYR 94 H 0.19 0.44 -0.33 -0.55 8.29 8.04 1gvlA1 TYR 94 HA -0.07 0.22 0.43 -0.75 4.56 4.38 1gvlA1 TYR 94 HB2 -0.06 0.04 0.18 -0.04 3.06 3.18 1gvlA1 TYR 94 HB3 -0.03 0.03 0.08 -0.04 2.98 3.03 1gvlA1 TYR 94 HD2 -0.07 0.11 -0.32 -0.04 7.15 6.83 1gvlA1 TYR 94 HE2 -0.17 0.03 -0.21 -0.04 6.85 6.46 1gvlA1 ASP 95 H -0.31 0.51 0.13 -0.55 8.40 8.18 1gvlA1 ASP 95 HA -0.35 0.18 0.89 -0.75 4.63 4.59 1gvlA1 ASP 95 HB2 -0.13 0.18 -0.03 -0.04 2.71 2.68 1gvlA1 ASP 95 HB3 -0.16 -0.10 0.20 -0.04 2.70 2.60 1gvlA1 ALA 96 H -0.51 0.26 0.04 -0.55 8.40 7.65 1gvlA1 ALA 96 HA -0.53 0.07 0.23 -0.75 4.34 3.36 1gvlA1 ALA 96 HB3 -0.11 0.04 0.04 -0.04 1.41 1.33 1gvlA1 ALA 97 H -0.16 0.06 -0.14 -0.55 8.40 7.60 1gvlA1 ALA 97 HA -0.10 0.12 0.37 -0.75 4.34 3.98 1gvlA1 ALA 97 HB3 -0.10 0.00 0.05 -0.04 1.41 1.32 1gvlA1 SER 98 H -0.16 0.03 -0.21 -0.55 8.46 7.58 1gvlA1 SER 98 HA -0.29 0.25 0.69 -0.75 4.49 4.38 1gvlA1 SER 98 HB2 -0.11 0.07 0.07 -0.04 3.95 3.94 1gvlA1 SER 98 HB3 -0.12 0.00 0.03 -0.04 3.93 3.80 1gvlA1 HIS 99 H -0.06 0.27 -0.21 -0.55 8.41 7.86 1gvlA1 HIS 99 HA 0.05 0.01 0.18 -0.75 4.63 4.11 1gvlA1 HIS 99 HB2 -0.62 0.22 -0.06 -0.04 3.26 2.77 1gvlA1 HIS 99 HB3 0.17 -0.14 0.16 -0.04 3.20 3.35 1gvlA1 HIS 99 HD2 0.18 0.03 -0.06 -0.04 6.97 7.07 1gvlA1 HIS 99 HE1 -0.03 -0.00 0.03 -0.04 7.75 7.70 1gvlA1 ASP 100 H -0.05 0.06 -0.25 -0.55 8.40 7.61 1gvlA1 ASP 100 HA 0.11 0.03 0.44 -0.75 4.63 4.46 1gvlA1 ASP 100 HB2 -0.00 0.06 0.02 -0.04 2.71 2.75 1gvlA1 ASP 100 HB3 -0.03 0.02 0.09 -0.04 2.70 2.73 1gvlA1 GLN 101 H 0.10 0.13 0.14 -0.55 8.47 8.29 1gvlA1 GLN 101 HA -0.04 0.03 0.28 -0.75 4.36 3.87 1gvlA1 GLN 101 HB2 -0.05 0.14 -0.01 -0.04 2.15 2.18 1gvlA1 GLN 101 HB3 -0.43 -0.05 0.02 -0.04 2.02 1.52 1gvlA1 GLN 101 HG2 0.00 -0.14 -0.24 -0.04 2.40 1.98 1gvlA1 GLN 101 HG3 -0.04 0.23 -0.44 -0.04 2.39 2.10 1gvlA1 GLN 101 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.83 1gvlA1 GLN 101 HE22 -0.03 0.08 -0.07 -0.04 7.69 7.63 1gvlA1 ASP 102 H 0.06 0.18 -0.05 -0.55 8.40 8.05 1gvlA1 ASP 102 HA -0.19 0.06 0.43 -0.75 4.63 4.18 1gvlA1 ASP 102 HB2 0.22 0.35 0.08 -0.04 2.71 3.31 1gvlA1 ASP 102 HB3 0.12 -0.03 0.24 -0.04 2.70 2.99 1gvlA1 ILE 103 H -0.29 0.55 0.30 -0.55 8.25 8.27 1gvlA1 ILE 103 HA -0.13 0.31 0.88 -0.75 4.18 4.48 1gvlA1 ILE 103 HB -0.38 -0.00 -0.43 -0.04 1.89 1.03 1gvlA1 ILE 103 HG12 0.11 0.01 -0.14 -0.04 1.49 1.43 1gvlA1 ILE 103 HG13 -0.03 0.11 0.04 -0.04 1.21 1.28 1gvlA1 ILE 103 HG23 -0.89 0.01 -0.16 -0.04 0.93 -0.15 1gvlA1 ILE 103 HD13 -0.12 -0.02 -0.13 -0.04 0.88 0.57 1gvlA1 MET 104 H 0.02 0.59 0.27 -0.55 8.47 8.80 1gvlA1 MET 104 HA 0.22 0.22 0.78 -0.75 4.52 4.98 1gvlA1 MET 104 HB2 -0.07 -0.07 -0.32 -0.04 2.15 1.65 1gvlA1 MET 104 HB3 -0.02 0.03 -0.40 -0.04 2.03 1.60 1gvlA1 MET 104 HG2 0.09 0.06 -0.48 -0.04 2.63 2.26 1gvlA1 MET 104 HG3 0.09 -0.02 -0.50 -0.04 2.56 2.09 1gvlA1 MET 104 HE3 -0.04 0.05 -0.34 -0.04 2.10 1.73 1gvlA1 LEU 105 H 0.28 0.61 0.26 -0.55 8.37 8.96 1gvlA1 LEU 105 HA 0.19 0.22 0.91 -0.75 4.35 4.91 1gvlA1 LEU 105 HB2 -0.02 0.03 0.15 -0.04 1.64 1.76 1gvlA1 LEU 105 HB3 0.18 0.04 -0.11 -0.04 1.64 1.71 1gvlA1 LEU 105 HG 0.00 -0.08 -0.16 -0.04 1.64 1.36 1gvlA1 LEU 105 HD13 -0.98 -0.00 -0.07 -0.04 0.93 -0.17 1gvlA1 LEU 105 HD23 -0.07 0.03 -0.11 -0.04 0.89 0.69 1gvlA1 LEU 106 H 0.27 0.73 0.33 -0.55 8.37 9.16 1gvlA1 LEU 106 HA 0.11 0.23 1.06 -0.75 4.35 5.00 1gvlA1 LEU 106 HB2 0.07 -0.07 0.09 -0.04 1.64 1.69 1gvlA1 LEU 106 HB3 0.02 0.01 -0.08 -0.04 1.64 1.55 1gvlA1 LEU 106 HG 0.10 0.01 -0.34 -0.04 1.64 1.36 1gvlA1 LEU 106 HD13 0.04 -0.00 -0.22 -0.04 0.93 0.71 1gvlA1 LEU 106 HD23 0.05 0.02 -0.18 -0.04 0.89 0.73 1gvlA1 ARG 107 H -0.17 0.74 0.32 -0.55 8.46 8.80 1gvlA1 ARG 107 HA -1.17 0.29 0.90 -0.75 4.34 3.62 1gvlA1 ARG 107 HB2 -1.24 -0.03 0.05 -0.04 1.90 0.65 1gvlA1 ARG 107 HB3 -0.46 -0.17 0.15 -0.04 1.80 1.28 1gvlA1 ARG 107 HG2 -0.63 0.21 -0.09 -0.04 1.67 1.11 1gvlA1 ARG 107 HG3 -1.74 0.03 0.05 -0.04 1.67 -0.03 1gvlA1 ARG 107 HD2 -0.30 0.02 -0.04 -0.04 3.22 2.86 1gvlA1 ARG 107 HD3 -0.27 -0.07 -0.07 -0.04 3.22 2.77 1gvlA1 LEU 108 H -0.42 0.59 0.24 -0.55 8.37 8.23 1gvlA1 LEU 108 HA -0.15 0.07 0.44 -0.75 4.35 3.95 1gvlA1 LEU 108 HB2 -0.15 0.09 0.02 -0.04 1.64 1.56 1gvlA1 LEU 108 HB3 -0.11 -0.08 0.05 -0.04 1.64 1.46 1gvlA1 LEU 108 HG -0.11 0.04 -0.23 -0.04 1.64 1.30 1gvlA1 LEU 108 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.78 1gvlA1 LEU 108 HD23 -0.06 -0.02 -0.23 -0.04 0.89 0.54 1gvlA1 ALA 109 H -0.12 0.26 0.18 -0.55 8.40 8.18 1gvlA1 ALA 109 HA -0.11 0.05 0.42 -0.75 4.34 3.94 1gvlA1 ALA 109 HB3 -0.08 -0.01 0.11 -0.04 1.41 1.39 1gvlA1 ARG 110 H -0.09 0.16 -0.15 -0.55 8.46 7.83 1gvlA1 ARG 110 HA -0.06 0.18 0.66 -0.75 4.34 4.36 1gvlA1 ARG 110 HB2 -0.05 -0.02 -0.13 -0.04 1.90 1.66 1gvlA1 ARG 110 HB3 -0.04 0.06 0.04 -0.04 1.80 1.82 1gvlA1 ARG 110 HG2 -0.05 0.09 -0.10 -0.04 1.67 1.57 1gvlA1 ARG 110 HG3 -0.06 -0.15 -0.34 -0.04 1.67 1.07 1gvlA1 ARG 110 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.13 1gvlA1 ARG 110 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.07 1gvlA1 PRO 111 HA -0.02 0.17 0.39 -0.51 4.44 4.46 1gvlA1 PRO 111 HB2 -0.01 0.09 -0.14 -0.04 2.28 2.18 1gvlA1 PRO 111 HB3 0.00 -0.04 -0.02 -0.04 2.02 1.92 1gvlA1 PRO 111 HG2 -0.01 0.01 0.03 -0.04 2.03 2.01 1gvlA1 PRO 111 HG3 -0.01 0.03 0.02 -0.04 2.03 2.04 1gvlA1 PRO 111 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 1gvlA1 PRO 111 HD3 -0.04 0.16 0.10 -0.04 3.65 3.83 1gvlA1 ALA 112 H -0.00 0.67 0.32 -0.55 8.40 8.84 1gvlA1 ALA 112 HA -0.01 0.03 0.43 -0.75 4.34 4.04 1gvlA1 ALA 112 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 1gvlA1 LYS 113 H 0.00 0.15 0.08 -0.55 8.42 8.10 1gvlA1 LYS 113 HA -0.00 0.07 0.69 -0.75 4.32 4.33 1gvlA1 LYS 113 HB2 -0.00 0.04 0.05 -0.04 1.87 1.91 1gvlA1 LYS 113 HB3 0.00 -0.04 0.15 -0.04 1.79 1.86 1gvlA1 LYS 113 HG2 0.00 -0.05 -0.01 -0.04 1.46 1.35 1gvlA1 LYS 113 HG3 0.00 0.06 -0.19 -0.04 1.46 1.29 1gvlA1 LYS 113 HD2 -0.00 -0.00 0.07 -0.04 1.69 1.72 1gvlA1 LYS 113 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 1gvlA1 LYS 113 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.89 1gvlA1 LYS 113 HE3 0.00 0.10 -0.01 -0.04 2.99 3.04 1gvlA1 LEU 114 H 0.00 0.13 0.09 -0.55 8.37 8.04 1gvlA1 LEU 114 HA 0.02 0.17 0.37 -0.75 4.35 4.16 1gvlA1 LEU 114 HB2 0.00 -0.07 0.10 -0.04 1.64 1.63 1gvlA1 LEU 114 HB3 0.02 0.10 0.11 -0.04 1.64 1.82 1gvlA1 LEU 114 HG -0.01 0.02 0.04 -0.04 1.64 1.65 1gvlA1 LEU 114 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1gvlA1 LEU 114 HD23 0.02 -0.02 -0.24 -0.04 0.89 0.61 1gvlA1 SER 115 H 0.03 0.67 0.36 -0.55 8.46 8.96 1gvlA1 SER 115 HA 0.01 0.13 0.61 -0.75 4.49 4.49 1gvlA1 SER 115 HB2 0.01 -0.11 0.19 -0.04 3.95 4.00 1gvlA1 SER 115 HB3 0.01 0.22 -0.25 -0.04 3.93 3.87 1gvlA1 GLU 116 H 0.01 0.17 0.16 -0.55 8.60 8.39 1gvlA1 GLU 116 HA 0.02 0.13 0.46 -0.75 4.29 4.14 1gvlA1 GLU 116 HB2 0.01 0.03 -0.02 -0.04 2.09 2.07 1gvlA1 GLU 116 HB3 0.01 0.03 0.09 -0.04 1.99 2.07 1gvlA1 GLU 116 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1gvlA1 GLU 116 HG3 0.01 0.02 0.07 -0.04 2.34 2.39 1gvlA1 LEU 117 H 0.02 -0.00 -0.18 -0.55 8.37 7.66 1gvlA1 LEU 117 HA 0.02 0.17 0.58 -0.75 4.35 4.36 1gvlA1 LEU 117 HB2 0.03 0.00 0.02 -0.04 1.64 1.65 1gvlA1 LEU 117 HB3 0.04 0.10 0.09 -0.04 1.64 1.83 1gvlA1 LEU 117 HG 0.02 -0.14 -0.04 -0.04 1.64 1.44 1gvlA1 LEU 117 HD13 0.02 0.03 0.01 -0.04 0.93 0.95 1gvlA1 LEU 117 HD23 0.01 0.03 -0.11 -0.04 0.89 0.77 1gvlA1 ILE 118 H 0.03 0.03 -0.30 -0.55 8.25 7.46 1gvlA1 ILE 118 HA 0.06 0.41 1.02 -0.75 4.18 4.92 1gvlA1 ILE 118 HB 0.04 -0.03 0.08 -0.04 1.89 1.94 1gvlA1 ILE 118 HG12 0.07 0.03 -0.20 -0.04 1.49 1.35 1gvlA1 ILE 118 HG13 0.05 -0.17 -0.54 -0.04 1.21 0.51 1gvlA1 ILE 118 HG23 0.05 -0.01 -0.23 -0.04 0.93 0.71 1gvlA1 ILE 118 HD13 0.04 0.04 -0.17 -0.04 0.88 0.75 1gvlA1 GLN 119 H 0.10 0.57 -0.03 -0.55 8.47 8.56 1gvlA1 GLN 119 HA 0.06 0.10 0.68 -0.75 4.36 4.45 1gvlA1 GLN 119 HB2 0.12 -0.10 -0.13 -0.04 2.15 2.00 1gvlA1 GLN 119 HB3 0.08 0.13 -0.08 -0.04 2.02 2.11 1gvlA1 GLN 119 HG2 0.05 0.05 -0.56 -0.04 2.40 1.90 1gvlA1 GLN 119 HG3 0.05 -0.05 -0.12 -0.04 2.39 2.24 1gvlA1 GLN 119 HE21 0.02 -0.11 -0.04 -0.04 6.97 6.80 1gvlA1 GLN 119 HE22 0.03 0.37 0.05 -0.04 7.69 8.09 1gvlA1 PRO 120 HA 0.12 0.20 0.39 -0.51 4.44 4.64 1gvlA1 PRO 120 HB2 0.04 0.09 -0.35 -0.04 2.28 2.02 1gvlA1 PRO 120 HB3 0.07 -0.12 -0.46 -0.04 2.02 1.46 1gvlA1 PRO 120 HG2 0.01 0.03 -0.07 -0.04 2.03 1.97 1gvlA1 PRO 120 HG3 0.01 -0.02 -0.13 -0.04 2.03 1.84 1gvlA1 PRO 120 HD2 0.03 0.10 0.14 -0.04 3.68 3.91 1gvlA1 PRO 120 HD3 0.04 0.11 0.03 -0.04 3.65 3.78 1gvlA1 LEU 121 H 0.05 0.58 0.31 -0.55 8.37 8.77 1gvlA1 LEU 121 HA -0.14 0.18 0.77 -0.75 4.35 4.40 1gvlA1 LEU 121 HB2 -0.38 -0.04 0.02 -0.04 1.64 1.21 1gvlA1 LEU 121 HB3 -0.11 -0.03 0.11 -0.04 1.64 1.57 1gvlA1 LEU 121 HG -0.23 0.10 -0.19 -0.04 1.64 1.28 1gvlA1 LEU 121 HD13 -0.53 -0.00 -0.11 -0.04 0.93 0.25 1gvlA1 LEU 121 HD23 -0.47 -0.04 -0.20 -0.04 0.89 0.15 1gvlA1 PRO 122 HA -0.01 0.05 0.55 -0.51 4.44 4.52 1gvlA1 PRO 122 HB2 -0.17 0.04 -0.02 -0.04 2.28 2.09 1gvlA1 PRO 122 HB3 -0.04 -0.00 0.12 -0.04 2.02 2.06 1gvlA1 PRO 122 HG2 -0.50 0.11 0.13 -0.04 2.03 1.72 1gvlA1 PRO 122 HG3 -0.14 0.02 0.08 -0.04 2.03 1.95 1gvlA1 PRO 122 HD2 -0.27 0.16 0.26 -0.04 3.68 3.79 1gvlA1 PRO 122 HD3 -0.13 0.26 0.21 -0.04 3.65 3.95 1gvlA1 LEU 123 H 0.05 0.11 0.19 -0.55 8.37 8.18 1gvlA1 LEU 123 HA 0.06 0.09 0.65 -0.75 4.35 4.39 1gvlA1 LEU 123 HB2 0.07 -0.05 -0.06 -0.04 1.64 1.56 1gvlA1 LEU 123 HB3 0.07 0.06 -0.04 -0.04 1.64 1.69 1gvlA1 LEU 123 HG 0.05 0.01 0.11 -0.04 1.64 1.76 1gvlA1 LEU 123 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1gvlA1 LEU 123 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 1gvlA1 GLU 124 H 0.08 0.54 0.17 -0.55 8.60 8.84 1gvlA1 GLU 124 HA 0.00 0.05 0.61 -0.75 4.29 4.20 1gvlA1 GLU 124 HB2 0.04 0.05 -0.08 -0.04 2.09 2.06 1gvlA1 GLU 124 HB3 0.03 0.04 0.14 -0.04 1.99 2.16 1gvlA1 GLU 124 HG2 -0.02 0.07 -0.04 -0.04 2.34 2.31 1gvlA1 GLU 124 HG3 -0.01 -0.11 -0.29 -0.04 2.34 1.89 1gvlA1 ARG 125 H -0.02 0.17 0.16 -0.55 8.46 8.22 1gvlA1 ARG 125 HA 0.02 0.19 0.69 -0.75 4.34 4.49 1gvlA1 ARG 125 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.90 1gvlA1 ARG 125 HB3 0.01 -0.02 0.11 -0.04 1.80 1.87 1gvlA1 ARG 125 HG2 0.03 -0.02 -0.08 -0.04 1.67 1.57 1gvlA1 ARG 125 HG3 0.05 0.15 -0.10 -0.04 1.67 1.73 1gvlA1 ARG 125 HD2 0.04 0.04 0.02 -0.04 3.22 3.29 1gvlA1 ARG 125 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1gvlA1 ASP 128 H -0.03 0.09 -0.13 -0.55 8.40 7.78 1gvlA1 ASP 128 HA -0.01 0.20 0.92 -0.75 4.63 4.98 1gvlA1 ASP 128 HB2 -0.04 0.04 -0.01 -0.04 2.71 2.66 1gvlA1 ASP 128 HB3 -0.04 -0.02 0.15 -0.04 2.70 2.75 1gvlA1 CYS 129 H -0.01 0.26 0.10 -0.55 8.50 8.31 1gvlA1 CYS 129 HA -0.00 0.10 0.32 -0.75 4.58 4.24 1gvlA1 CYS 129 HB2 -0.01 -0.01 0.06 -0.04 2.97 2.97 1gvlA1 CYS 129 HB3 -0.00 0.04 0.06 -0.04 2.97 3.03 1gvlA1 SER 130 H -0.01 -0.03 -0.45 -0.55 8.46 7.42 1gvlA1 SER 130 HA -0.01 0.23 0.71 -0.75 4.49 4.67 1gvlA1 SER 130 HB2 -0.01 -0.06 -0.01 -0.04 3.95 3.84 1gvlA1 SER 130 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 1gvlA1 ALA 131 H -0.02 0.45 -0.37 -0.55 8.40 7.92 1gvlA1 ALA 131 HA -0.03 -0.07 0.37 -0.75 4.34 3.85 1gvlA1 ALA 131 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 1gvlA1 GLN 132 H -0.02 0.02 0.19 -0.55 8.47 8.11 1gvlA1 GLN 132 HA -0.01 0.23 0.49 -0.75 4.36 4.32 1gvlA1 GLN 132 HB2 -0.00 -0.03 0.02 -0.04 2.15 2.10 1gvlA1 GLN 132 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1gvlA1 GLN 132 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.37 1gvlA1 GLN 132 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 1gvlA1 GLN 132 HE21 -0.04 0.01 0.08 -0.04 6.97 6.98 1gvlA1 GLN 132 HE22 -0.03 0.03 0.09 -0.04 7.69 7.74 1gvlA1 THR 133 H -0.01 0.01 -0.05 -0.55 8.28 7.68 1gvlA1 THR 133 HA 0.01 0.00 0.48 -0.75 4.39 4.13 1gvlA1 THR 133 HB 0.00 0.04 0.00 -0.04 4.32 4.32 1gvlA1 THR 133 HG23 0.03 -0.01 0.02 -0.04 1.22 1.22 1gvlA1 THR 134 H 0.04 0.04 0.28 -0.55 8.28 8.09 1gvlA1 THR 134 HA 0.03 0.22 0.86 -0.75 4.39 4.75 1gvlA1 THR 134 HB 0.06 -0.02 0.18 -0.04 4.32 4.49 1gvlA1 THR 134 HG23 0.01 0.10 -0.11 -0.04 1.22 1.18 1gvlA1 SER 135 H 0.07 -0.04 0.17 -0.55 8.46 8.11 1gvlA1 SER 135 HA 0.08 0.15 0.79 -0.75 4.49 4.76 1gvlA1 SER 135 HB2 0.15 -0.02 0.15 -0.04 3.95 4.19 1gvlA1 SER 135 HB3 0.06 -0.07 0.21 -0.04 3.93 4.08 1gvlA1 CYS 136 H -0.13 0.64 0.46 -0.55 8.50 8.93 1gvlA1 CYS 136 HA 0.01 0.15 1.13 -0.75 4.58 5.12 1gvlA1 CYS 136 HB2 -0.10 0.01 -0.14 -0.04 2.97 2.70 1gvlA1 CYS 136 HB3 -0.13 0.04 -0.03 -0.04 2.97 2.81 1gvlA1 HIS 137 H -0.18 0.57 0.42 -0.55 8.41 8.68 1gvlA1 HIS 137 HA -0.03 0.19 0.83 -0.75 4.63 4.87 1gvlA1 HIS 137 HB2 -0.18 0.11 0.10 -0.04 3.26 3.25 1gvlA1 HIS 137 HB3 0.11 -0.06 0.01 -0.04 3.20 3.21 1gvlA1 HIS 137 HD2 -0.11 0.12 -0.35 -0.04 6.97 6.59 1gvlA1 HIS 137 HE1 0.10 -0.03 -0.06 -0.04 7.75 7.71 1gvlA1 ILE 138 H -0.01 0.00 0.35 -0.55 8.25 8.04 1gvlA1 ILE 138 HA -0.10 0.30 1.09 -0.75 4.18 4.72 1gvlA1 ILE 138 HB 0.02 0.09 0.01 -0.04 1.89 1.97 1gvlA1 ILE 138 HG12 -0.01 0.05 -0.31 -0.04 1.49 1.18 1gvlA1 ILE 138 HG13 0.04 0.11 -0.21 -0.04 1.21 1.11 1gvlA1 ILE 138 HG23 -0.07 -0.03 -0.16 -0.04 0.93 0.64 1gvlA1 ILE 138 HD13 -0.03 -0.08 -0.01 -0.04 0.88 0.72 1gvlA1 LEU 139 H -0.04 0.44 0.25 -0.55 8.37 8.47 1gvlA1 LEU 139 HA -0.18 0.41 1.03 -0.75 4.35 4.85 1gvlA1 LEU 139 HB2 -0.11 -0.06 0.10 -0.04 1.64 1.53 1gvlA1 LEU 139 HB3 -0.34 0.00 0.01 -0.04 1.64 1.26 1gvlA1 LEU 139 HG 0.01 -0.08 -0.27 -0.04 1.64 1.27 1gvlA1 LEU 139 HD13 -0.29 -0.01 -0.06 -0.04 0.93 0.53 1gvlA1 LEU 139 HD23 -0.49 0.07 -0.12 -0.04 0.89 0.30 1gvlA1 GLY 140 H -0.25 0.63 0.34 -0.55 8.43 8.60 1gvlA1 GLY 140 HA2 -0.11 0.02 0.55 -0.51 4.01 3.96 1gvlA1 GLY 140 HA3 -0.05 0.12 0.34 -0.51 4.01 3.91 1gvlA1 TRP 141 H 0.17 0.10 0.14 -0.55 7.97 7.83 1gvlA1 TRP 141 HA -0.01 0.31 0.68 -0.75 4.62 4.84 1gvlA1 TRP 141 HB2 -0.01 -0.04 0.05 -0.04 3.23 3.18 1gvlA1 TRP 141 HB3 -0.01 0.01 -0.10 -0.04 3.23 3.09 1gvlA1 TRP 141 HD1 0.02 -0.05 -0.08 -0.04 7.22 7.08 1gvlA1 TRP 141 HE1 0.05 0.43 -0.14 -0.04 10.20 10.50 1gvlA1 TRP 141 HE3 -0.01 0.00 -0.43 -0.04 7.59 7.11 1gvlA1 TRP 141 HZ2 0.05 0.06 -0.40 -0.04 7.44 7.11 1gvlA1 TRP 141 HZ3 -0.03 0.07 -0.49 -0.04 7.13 6.64 1gvlA1 TRP 141 HH2 0.02 0.10 -0.47 -0.04 7.19 6.79 1gvlA1 GLY 142 H 0.18 0.67 0.38 -0.55 8.43 9.12 1gvlA1 GLY 142 HA2 0.09 0.06 0.41 -0.51 4.01 4.06 1gvlA1 GLY 142 HA3 0.06 0.01 0.21 -0.51 4.01 3.79 1gvlA1 LYS 143 H 0.02 0.17 0.08 -0.55 8.42 8.13 1gvlA1 LYS 143 HA 0.09 0.22 0.77 -0.75 4.32 4.65 1gvlA1 LYS 143 HB2 -0.12 -0.05 0.05 -0.04 1.87 1.71 1gvlA1 LYS 143 HB3 -0.34 0.01 -0.06 -0.04 1.79 1.36 1gvlA1 LYS 143 HG2 -0.04 0.26 -0.30 -0.04 1.46 1.33 1gvlA1 LYS 143 HG3 -0.05 -0.12 -0.10 -0.04 1.46 1.15 1gvlA1 LYS 143 HD2 -0.20 -0.09 -0.10 -0.04 1.69 1.26 1gvlA1 LYS 143 HD3 -0.39 -0.07 -0.13 -0.04 1.68 1.05 1gvlA1 LYS 143 HE2 -0.08 -0.08 -0.06 -0.04 2.99 2.73 1gvlA1 LYS 143 HE3 -0.11 -0.01 -0.12 -0.04 2.99 2.71 1gvlA1 THR 144 H 0.22 0.23 0.12 -0.55 8.28 8.30 1gvlA1 THR 144 HA 0.09 0.05 0.20 -0.75 4.39 3.98 1gvlA1 THR 144 HB 0.23 -0.04 0.11 -0.04 4.32 4.58 1gvlA1 THR 144 HG23 0.07 0.00 -0.11 -0.04 1.22 1.15 1gvlA1 ALA 145 H 0.51 0.14 -0.34 -0.55 8.40 8.17 1gvlA1 ALA 145 HA 0.12 0.11 0.57 -0.75 4.34 4.38 1gvlA1 ALA 145 HB3 0.23 0.02 -0.11 -0.04 1.41 1.51 1gvlA1 ASP 148 H 0.07 0.13 0.10 -0.55 8.40 8.16 1gvlA1 ASP 148 HA -0.07 0.00 0.29 -0.75 4.63 4.10 1gvlA1 ASP 148 HB2 0.01 0.04 0.02 -0.04 2.71 2.74 1gvlA1 ASP 148 HB3 0.01 0.02 0.13 -0.04 2.70 2.82 1gvlA1 GLY 149 H -0.22 0.16 0.09 -0.55 8.43 7.92 1gvlA1 GLY 149 HA2 0.02 0.05 0.38 -0.51 4.01 3.95 1gvlA1 GLY 149 HA3 0.02 0.01 0.53 -0.51 4.01 4.05 1gvlA1 ASP 150 H -0.47 -0.09 0.23 -0.55 8.40 7.52 1gvlA1 ASP 150 HA -0.19 0.10 0.41 -0.75 4.63 4.19 1gvlA1 ASP 150 HB2 -0.03 -0.01 0.20 -0.04 2.71 2.83 1gvlA1 ASP 150 HB3 -0.04 0.16 -0.10 -0.04 2.70 2.68 1gvlA1 PHE 151 H -0.97 -0.13 0.19 -0.55 8.34 6.89 1gvlA1 PHE 151 HA 0.02 0.07 0.47 -0.75 4.62 4.43 1gvlA1 PHE 151 HB2 0.04 0.17 0.05 -0.04 3.15 3.36 1gvlA1 PHE 151 HB3 0.03 -0.01 0.15 -0.04 3.06 3.18 1gvlA1 PHE 151 HD2 0.02 0.01 0.06 -0.04 7.28 7.33 1gvlA1 PHE 151 HE2 0.02 -0.19 0.02 -0.04 7.38 7.19 1gvlA1 PHE 151 HZ 0.02 -0.03 -0.38 -0.04 7.32 6.89 1gvlA1 PRO 152 HA 0.06 0.05 0.38 -0.51 4.44 4.42 1gvlA1 PRO 152 HB2 0.11 0.08 -0.07 -0.04 2.28 2.36 1gvlA1 PRO 152 HB3 0.07 -0.02 -0.06 -0.04 2.02 1.97 1gvlA1 PRO 152 HG2 0.12 0.04 0.02 -0.04 2.03 2.18 1gvlA1 PRO 152 HG3 0.09 0.03 0.05 -0.04 2.03 2.16 1gvlA1 PRO 152 HD2 0.26 0.09 0.16 -0.04 3.68 4.16 1gvlA1 PRO 152 HD3 0.19 0.11 0.26 -0.04 3.65 4.17 1gvlA1 ASP 153 H 0.06 0.54 0.34 -0.55 8.40 8.79 1gvlA1 ASP 153 HA 0.13 0.11 0.49 -0.75 4.63 4.61 1gvlA1 ASP 153 HB2 0.05 0.04 0.11 -0.04 2.71 2.86 1gvlA1 ASP 153 HB3 0.27 -0.03 -0.08 -0.04 2.70 2.83 1gvlA1 THR 154 H 0.18 0.65 0.37 -0.55 8.28 8.93 1gvlA1 THR 154 HA 0.23 0.28 0.84 -0.75 4.39 4.98 1gvlA1 THR 154 HB -0.14 0.05 0.20 -0.04 4.32 4.39 1gvlA1 THR 154 HG23 0.10 0.00 -0.18 -0.04 1.22 1.10 1gvlA1 ILE 155 H -0.28 0.28 0.19 -0.55 8.25 7.89 1gvlA1 ILE 155 HA -0.67 0.08 0.60 -0.75 4.18 3.45 1gvlA1 ILE 155 HB -0.29 0.05 0.18 -0.04 1.89 1.79 1gvlA1 ILE 155 HG12 -1.84 -0.05 -0.14 -0.04 1.49 -0.58 1gvlA1 ILE 155 HG13 -1.02 -0.01 -0.07 -0.04 1.21 0.06 1gvlA1 ILE 155 HG23 -0.47 -0.02 -0.18 -0.04 0.93 0.22 1gvlA1 ILE 155 HD13 -0.28 0.01 0.02 -0.04 0.88 0.59 1gvlA1 GLN 156 H -0.25 0.88 0.48 -0.55 8.47 9.03 1gvlA1 GLN 156 HA -0.10 0.09 0.77 -0.75 4.36 4.36 1gvlA1 GLN 156 HB2 -0.08 0.01 0.01 -0.04 2.15 2.06 1gvlA1 GLN 156 HB3 -0.05 0.11 -0.02 -0.04 2.02 2.02 1gvlA1 GLN 156 HG2 -0.03 0.10 -0.09 -0.04 2.40 2.34 1gvlA1 GLN 156 HG3 0.00 -0.19 -0.48 -0.04 2.39 1.68 1gvlA1 GLN 156 HE21 0.05 -0.12 -0.16 -0.04 6.97 6.70 1gvlA1 GLN 156 HE22 0.04 0.24 -0.22 -0.04 7.69 7.70 1gvlA1 CYS 157 H -0.12 0.25 0.26 -0.55 8.50 8.35 1gvlA1 CYS 157 HA -0.17 0.38 1.04 -0.75 4.58 5.07 1gvlA1 CYS 157 HB2 -0.25 0.01 -0.11 -0.04 2.97 2.58 1gvlA1 CYS 157 HB3 -0.16 0.05 0.12 -0.04 2.97 2.93 1gvlA1 ALA 158 H -0.15 0.46 0.31 -0.55 8.40 8.48 1gvlA1 ALA 158 HA -0.22 0.14 0.65 -0.75 4.34 4.15 1gvlA1 ALA 158 HB3 -0.04 0.03 -0.28 -0.04 1.41 1.08 1gvlA1 TYR 159 H -0.05 0.17 0.13 -0.55 8.29 7.99 1gvlA1 TYR 159 HA -0.01 0.21 1.02 -0.75 4.56 5.02 1gvlA1 TYR 159 HB2 -0.03 -0.02 0.17 -0.04 3.06 3.14 1gvlA1 TYR 159 HB3 -0.09 0.03 0.09 -0.04 2.98 2.97 1gvlA1 TYR 159 HD2 0.01 0.11 0.04 -0.04 7.15 7.27 1gvlA1 TYR 159 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 1gvlA1 ILE 160 H -0.02 0.55 0.21 -0.55 8.25 8.45 1gvlA1 ILE 160 HA -0.06 0.11 0.57 -0.75 4.18 4.06 1gvlA1 ILE 160 HB 0.00 -0.03 -0.03 -0.04 1.89 1.80 1gvlA1 ILE 160 HG12 -0.05 -0.01 -0.33 -0.04 1.49 1.05 1gvlA1 ILE 160 HG13 -0.11 -0.04 -0.41 -0.04 1.21 0.62 1gvlA1 ILE 160 HG23 0.04 -0.01 -0.33 -0.04 0.93 0.60 1gvlA1 ILE 160 HD13 -0.08 0.00 -0.27 -0.04 0.88 0.49 1gvlA1 HIS 161 H 0.06 0.61 0.31 -0.55 8.41 8.84 1gvlA1 HIS 161 HA 0.00 0.32 1.24 -0.75 4.63 5.43 1gvlA1 HIS 161 HB2 0.02 -0.00 0.17 -0.04 3.26 3.41 1gvlA1 HIS 161 HB3 0.01 0.08 0.11 -0.04 3.20 3.36 1gvlA1 HIS 161 HD2 0.03 -0.06 0.06 -0.04 6.97 6.95 1gvlA1 HIS 161 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.68 1gvlA1 LEU 162 H 0.07 0.50 0.33 -0.55 8.37 8.72 1gvlA1 LEU 162 HA 0.01 0.13 0.65 -0.75 4.35 4.37 1gvlA1 LEU 162 HB2 0.03 -0.08 0.12 -0.04 1.64 1.66 1gvlA1 LEU 162 HB3 0.01 0.04 0.04 -0.04 1.64 1.70 1gvlA1 LEU 162 HG -0.00 0.02 0.11 -0.04 1.64 1.73 1gvlA1 LEU 162 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1gvlA1 LEU 162 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 1gvlA1 VAL 163 H 0.04 0.67 0.29 -0.55 8.24 8.69 1gvlA1 VAL 163 HA 0.03 0.09 0.82 -0.75 4.13 4.31 1gvlA1 VAL 163 HB 0.05 -0.02 -0.10 -0.04 2.12 2.01 1gvlA1 VAL 163 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 1gvlA1 VAL 163 HG23 0.06 0.03 -0.20 -0.04 0.95 0.80 1gvlA1 SER 164 H 0.02 0.12 0.12 -0.55 8.46 8.16 1gvlA1 SER 164 HA 0.02 0.13 0.37 -0.75 4.49 4.25 1gvlA1 SER 164 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 1gvlA1 SER 164 HB3 0.01 0.11 0.15 -0.04 3.93 4.16 1gvlA1 ARG 165 H 0.02 0.19 0.21 -0.55 8.46 8.33 1gvlA1 ARG 165 HA 0.04 0.15 0.43 -0.75 4.34 4.21 1gvlA1 ARG 165 HB2 0.03 0.09 0.18 -0.04 1.90 2.16 1gvlA1 ARG 165 HB3 0.03 -0.06 0.15 -0.04 1.80 1.88 1gvlA1 ARG 165 HG2 0.04 -0.02 -0.18 -0.04 1.67 1.47 1gvlA1 ARG 165 HG3 0.05 0.03 0.03 -0.04 1.67 1.73 1gvlA1 ARG 165 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.18 1gvlA1 ARG 165 HD3 0.04 0.01 -0.06 -0.04 3.22 3.16 1gvlA1 GLU 166 H 0.03 0.08 -0.09 -0.55 8.60 8.07 1gvlA1 GLU 166 HA 0.05 0.11 0.38 -0.75 4.29 4.08 1gvlA1 GLU 166 HB2 0.03 0.07 0.05 -0.04 2.09 2.20 1gvlA1 GLU 166 HB3 0.02 -0.02 0.10 -0.04 1.99 2.04 1gvlA1 GLU 166 HG2 0.01 -0.05 -0.03 -0.04 2.34 2.23 1gvlA1 GLU 166 HG3 0.01 0.15 -0.48 -0.04 2.34 1.98 1gvlA1 GLU 167 H 0.02 0.02 -0.34 -0.55 8.60 7.76 1gvlA1 GLU 167 HA 0.01 0.07 0.41 -0.75 4.29 4.03 1gvlA1 GLU 167 HB2 0.02 0.07 0.04 -0.04 2.09 2.18 1gvlA1 GLU 167 HB3 0.01 0.10 -0.02 -0.04 1.99 2.04 1gvlA1 GLU 167 HG2 -0.04 0.06 0.01 -0.04 2.34 2.33 1gvlA1 GLU 167 HG3 -0.01 -0.11 0.00 -0.04 2.34 2.19 1gvlA1 CYS 168 H 0.05 0.48 -0.27 -0.55 8.50 8.22 1gvlA1 CYS 168 HA 0.09 0.05 0.30 -0.75 4.58 4.27 1gvlA1 CYS 168 HB2 0.06 0.08 0.02 -0.04 2.97 3.09 1gvlA1 CYS 168 HB3 0.07 0.13 0.15 -0.04 2.97 3.28 1gvlA1 GLU 169 H 0.08 0.59 -0.10 -0.55 8.60 8.63 1gvlA1 GLU 169 HA 0.13 0.04 0.31 -0.75 4.29 4.01 1gvlA1 GLU 169 HB2 0.08 0.07 0.11 -0.04 2.09 2.31 1gvlA1 GLU 169 HB3 0.07 -0.08 0.02 -0.04 1.99 1.96 1gvlA1 GLU 169 HG2 0.08 -0.00 0.03 -0.04 2.34 2.41 1gvlA1 GLU 169 HG3 0.07 0.11 0.04 -0.04 2.34 2.53 1gvlA1 HIS 170 H 0.14 0.33 -0.45 -0.55 8.41 7.89 1gvlA1 HIS 170 HA 0.01 0.00 0.42 -0.75 4.63 4.31 1gvlA1 HIS 170 HB2 0.00 -0.02 0.09 -0.04 3.26 3.29 1gvlA1 HIS 170 HB3 -0.01 0.13 0.12 -0.04 3.20 3.40 1gvlA1 HIS 170 HD2 -0.00 -0.04 0.01 -0.04 6.97 6.89 1gvlA1 HIS 170 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 1gvlA1 ALA 171 H 0.05 0.32 -0.25 -0.55 8.40 7.97 1gvlA1 ALA 171 HA -0.13 0.05 0.54 -0.75 4.34 4.05 1gvlA1 ALA 171 HB3 -0.28 0.00 0.05 -0.04 1.41 1.15 1gvlA1 TYR 172 H 0.07 0.31 -0.33 -0.55 8.29 7.79 1gvlA1 TYR 172 HA 0.08 0.18 0.74 -0.75 4.56 4.81 1gvlA1 TYR 172 HB2 0.14 -0.02 0.04 -0.04 3.06 3.17 1gvlA1 TYR 172 HB3 0.34 -0.05 0.01 -0.04 2.98 3.23 1gvlA1 TYR 172 HD2 0.07 0.02 -0.07 -0.04 7.15 7.13 1gvlA1 TYR 172 HE2 -0.03 0.01 -0.12 -0.04 6.85 6.67 1gvlA1 PRO 173 HA 0.04 0.04 0.49 -0.51 4.44 4.51 1gvlA1 PRO 173 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.22 1gvlA1 PRO 173 HB3 -0.04 -0.01 0.11 -0.04 2.02 2.03 1gvlA1 PRO 173 HG2 -0.05 -0.04 0.05 -0.04 2.03 1.95 1gvlA1 PRO 173 HG3 -0.14 0.13 0.05 -0.04 2.03 2.03 1gvlA1 PRO 173 HD2 0.02 0.06 0.03 -0.04 3.68 3.75 1gvlA1 PRO 173 HD3 -0.07 0.27 -0.71 -0.04 3.65 3.10 1gvlA1 GLY 174 H 0.05 0.11 0.23 -0.55 8.43 8.28 1gvlA1 GLY 174 HA2 0.04 -0.03 0.34 -0.51 4.01 3.85 1gvlA1 GLY 174 HA3 0.03 0.07 0.40 -0.51 4.01 4.00 1gvlA1 GLN 175 H 0.14 0.48 -0.23 -0.55 8.47 8.31 1gvlA1 GLN 175 HA 0.03 0.20 0.91 -0.75 4.36 4.75 1gvlA1 GLN 175 HB2 0.36 0.09 -0.08 -0.04 2.15 2.48 1gvlA1 GLN 175 HB3 0.02 -0.04 0.04 -0.04 2.02 2.00 1gvlA1 GLN 175 HG2 -0.08 -0.04 -0.10 -0.04 2.40 2.14 1gvlA1 GLN 175 HG3 0.05 0.06 -0.39 -0.04 2.39 2.07 1gvlA1 GLN 175 HE21 0.20 -0.04 -0.06 -0.04 6.97 7.03 1gvlA1 GLN 175 HE22 0.13 0.45 -0.28 -0.04 7.69 7.94 1gvlA1 ILE 176 H 0.16 0.08 0.00 -0.55 8.25 7.94 1gvlA1 ILE 176 HA 0.26 0.15 0.79 -0.75 4.18 4.62 1gvlA1 ILE 176 HB 0.13 -0.07 0.07 -0.04 1.89 1.98 1gvlA1 ILE 176 HG12 0.27 0.11 -0.11 -0.04 1.49 1.73 1gvlA1 ILE 176 HG13 0.17 -0.03 -0.43 -0.04 1.21 0.88 1gvlA1 ILE 176 HG23 0.09 -0.01 -0.21 -0.04 0.93 0.76 1gvlA1 ILE 176 HD13 0.09 0.02 -0.22 -0.04 0.88 0.73 1gvlA1 THR 177 H 0.15 0.16 0.12 -0.55 8.28 8.16 1gvlA1 THR 177 HA 0.06 0.22 0.77 -0.75 4.39 4.69 1gvlA1 THR 177 HB 0.04 -0.07 0.17 -0.04 4.32 4.42 1gvlA1 THR 177 HG23 0.05 0.07 -0.10 -0.04 1.22 1.20 1gvlA1 GLN 178 H 0.03 0.17 0.17 -0.55 8.47 8.29 1gvlA1 GLN 178 HA 0.03 0.17 0.49 -0.75 4.36 4.30 1gvlA1 GLN 178 HB2 0.01 0.01 0.16 -0.04 2.15 2.29 1gvlA1 GLN 178 HB3 -0.01 0.00 0.04 -0.04 2.02 2.02 1gvlA1 GLN 178 HG2 -0.01 0.00 0.05 -0.04 2.40 2.40 1gvlA1 GLN 178 HG3 -0.01 0.01 0.13 -0.04 2.39 2.48 1gvlA1 GLN 178 HE21 0.01 -0.02 0.04 -0.04 6.97 6.97 1gvlA1 GLN 178 HE22 0.00 -0.00 0.07 -0.04 7.69 7.72 1gvlA1 ASN 179 H 0.05 -0.01 -0.32 -0.55 8.53 7.70 1gvlA1 ASN 179 HA 0.06 0.21 0.70 -0.75 4.76 4.98 1gvlA1 ASN 179 HB2 0.10 -0.06 0.09 -0.04 2.88 2.97 1gvlA1 ASN 179 HB3 0.22 -0.04 0.21 -0.04 2.79 3.14 1gvlA1 ASN 179 HD21 -0.03 0.06 -0.02 -0.04 7.03 7.01 1gvlA1 ASN 179 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 1gvlA1 MET 180 H 0.08 0.43 -0.49 -0.55 8.47 7.94 1gvlA1 MET 180 HA 0.11 0.20 1.01 -0.75 4.52 5.08 1gvlA1 MET 180 HB2 0.11 0.06 0.03 -0.04 2.15 2.30 1gvlA1 MET 180 HB3 0.05 0.06 0.03 -0.04 2.03 2.12 1gvlA1 MET 180 HG2 0.25 0.07 -0.13 -0.04 2.63 2.78 1gvlA1 MET 180 HG3 0.18 -0.28 -0.38 -0.04 2.56 2.04 1gvlA1 MET 180 HE3 0.22 0.04 -0.17 -0.04 2.10 2.15 1gvlA1 LEU 181 H 0.07 0.66 0.34 -0.55 8.37 8.90 1gvlA1 LEU 181 HA 0.05 0.13 0.64 -0.75 4.35 4.42 1gvlA1 LEU 181 HB2 0.04 0.02 0.13 -0.04 1.64 1.79 1gvlA1 LEU 181 HB3 0.05 0.04 -0.01 -0.04 1.64 1.68 1gvlA1 LEU 181 HG 0.11 0.06 -0.13 -0.04 1.64 1.63 1gvlA1 LEU 181 HD13 0.02 -0.01 -0.42 -0.04 0.93 0.48 1gvlA1 LEU 181 HD23 0.03 0.01 -0.09 -0.04 0.89 0.79 1gvlA1 CYS 182 H 0.05 0.22 0.20 -0.55 8.50 8.42 1gvlA1 CYS 182 HA 0.10 0.39 1.17 -0.75 4.58 5.49 1gvlA1 CYS 182 HB2 0.06 -0.03 0.05 -0.04 2.97 3.00 1gvlA1 CYS 182 HB3 0.07 0.03 -0.05 -0.04 2.97 2.98 1gvlA1 ALA 183 H 0.23 0.62 0.28 -0.55 8.40 8.97 1gvlA1 ALA 183 HA 0.05 0.16 0.68 -0.75 4.34 4.47 1gvlA1 ALA 183 HB3 -0.14 -0.00 -0.25 -0.04 1.41 0.97 1gvlA1 GLY 184 H 0.08 0.76 0.30 -0.55 8.43 9.02 1gvlA1 GLY 184 HA2 0.09 0.02 0.39 -0.51 4.01 4.01 1gvlA1 GLY 184 HA3 0.09 0.23 0.16 -0.51 4.01 3.98 1gvlA1 ASP 185 H 0.12 0.65 0.20 -0.55 8.40 8.81 1gvlA1 ASP 185 HA 0.14 0.11 0.64 -0.75 4.63 4.77 1gvlA1 ASP 185 HB2 0.11 0.11 -0.05 -0.04 2.71 2.84 1gvlA1 ASP 185 HB3 0.11 -0.12 0.16 -0.04 2.70 2.81 1gvlA1 GLU 186 H 0.09 0.26 0.16 -0.55 8.60 8.56 1gvlA1 GLU 186 HA 0.15 -0.08 0.38 -0.75 4.29 3.98 1gvlA1 GLU 186 HB2 0.02 0.07 0.12 -0.04 2.09 2.26 1gvlA1 GLU 186 HB3 0.05 0.00 0.15 -0.04 1.99 2.15 1gvlA1 GLU 186 HG2 0.03 -0.03 0.11 -0.04 2.34 2.41 1gvlA1 GLU 186 HG3 -0.00 0.06 -0.13 -0.04 2.34 2.23 1gvlA1 LYS 187 H 0.06 0.02 -0.48 -0.55 8.42 7.47 1gvlA1 LYS 187 HA -0.17 0.13 0.40 -0.75 4.32 3.92 1gvlA1 LYS 187 HB2 0.05 0.02 -0.07 -0.04 1.87 1.83 1gvlA1 LYS 187 HB3 -0.00 0.01 -0.05 -0.04 1.79 1.71 1gvlA1 LYS 187 HG2 0.01 0.05 -0.02 -0.04 1.46 1.46 1gvlA1 LYS 187 HG3 -0.04 0.04 -0.03 -0.04 1.46 1.39 1gvlA1 LYS 187 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1gvlA1 LYS 187 HD3 0.04 -0.20 0.01 -0.04 1.68 1.50 1gvlA1 LYS 187 HE2 0.07 0.08 -0.00 -0.04 2.99 3.10 1gvlA1 LYS 187 HE3 0.04 0.04 -0.01 -0.04 2.99 3.02 1gvlA1 TYR 188 H 0.23 0.48 -0.36 -0.55 8.29 8.08 1gvlA1 TYR 188 HA 0.03 0.05 0.12 -0.75 4.56 4.01 1gvlA1 TYR 188 HB2 0.02 0.24 0.49 -0.04 3.06 3.78 1gvlA1 TYR 188 HB3 0.02 0.01 0.20 -0.04 2.98 3.17 1gvlA1 TYR 188 HD2 0.02 -0.02 -0.04 -0.04 7.15 7.07 1gvlA1 TYR 188 HE2 0.01 -0.08 0.03 -0.04 6.85 6.77 1gvlA1 GLY 188 H 0.13 0.02 -0.05 -0.55 8.43 7.99 1gvlA1 GLY 188 HA2 0.08 0.03 0.19 -0.51 4.01 3.80 1gvlA1 GLY 188 HA3 0.08 0.17 0.81 -0.51 4.01 4.56 1gvlA1 LYS 188 H 0.05 0.11 -0.14 -0.55 8.42 7.88 1gvlA1 LYS 188 HA 0.06 0.05 0.34 -0.75 4.32 4.03 1gvlA1 LYS 188 HB2 0.04 0.27 -0.18 -0.04 1.87 1.96 1gvlA1 LYS 188 HB3 -0.02 0.11 0.11 -0.04 1.79 1.95 1gvlA1 LYS 188 HG2 0.15 0.04 0.11 -0.04 1.46 1.72 1gvlA1 LYS 188 HG3 0.12 -0.26 0.18 -0.04 1.46 1.45 1gvlA1 LYS 188 HD2 -0.11 0.18 0.12 -0.04 1.69 1.84 1gvlA1 LYS 188 HD3 0.02 0.07 -0.04 -0.04 1.68 1.69 1gvlA1 LYS 188 HE2 0.20 -0.01 -0.03 -0.04 2.99 3.11 1gvlA1 LYS 188 HE3 0.06 -0.09 -0.02 -0.04 2.99 2.89 1gvlA1 ASP 189 H 0.04 0.17 -0.03 -0.55 8.40 8.04 1gvlA1 ASP 189 HA 0.04 0.01 0.30 -0.75 4.63 4.23 1gvlA1 ASP 189 HB2 0.03 -0.02 0.08 -0.04 2.71 2.76 1gvlA1 ASP 189 HB3 0.03 0.06 0.02 -0.04 2.70 2.76 1gvlA1 SER 190 H 0.03 -0.17 -0.30 -0.55 8.46 7.48 1gvlA1 SER 190 HA 0.02 0.02 0.37 -0.75 4.49 4.15 1gvlA1 SER 190 HB2 0.00 0.23 0.27 -0.04 3.95 4.41 1gvlA1 SER 190 HB3 -0.02 0.19 0.06 -0.04 3.93 4.13 1gvlA1 CYS 191 H 0.03 0.06 -0.01 -0.55 8.50 8.03 1gvlA1 CYS 191 HA -0.00 0.44 1.12 -0.75 4.58 5.38 1gvlA1 CYS 191 HB2 0.03 -0.25 -0.01 -0.04 2.97 2.70 1gvlA1 CYS 191 HB3 0.04 0.07 0.21 -0.04 2.97 3.24 1gvlA1 GLN 192 H 0.01 0.21 -0.34 -0.55 8.47 7.80 1gvlA1 GLN 192 HA 0.02 0.14 0.61 -0.75 4.36 4.38 1gvlA1 GLN 192 HB2 0.02 0.01 -0.13 -0.04 2.15 2.01 1gvlA1 GLN 192 HB3 0.02 -0.04 -0.25 -0.04 2.02 1.72 1gvlA1 GLN 192 HG2 0.02 0.02 -0.05 -0.04 2.40 2.35 1gvlA1 GLN 192 HG3 0.02 -0.03 0.07 -0.04 2.39 2.40 1gvlA1 GLN 192 HE21 0.03 -0.11 -0.09 -0.04 6.97 6.77 1gvlA1 GLN 192 HE22 0.04 0.43 -0.15 -0.04 7.69 7.97 1gvlA1 GLY 193 H 0.03 0.10 0.02 -0.55 8.43 8.02 1gvlA1 GLY 193 HA2 0.04 0.07 -0.23 -0.51 4.01 3.38 1gvlA1 GLY 193 HA3 0.01 0.23 0.72 -0.51 4.01 4.46 1gvlA1 ASP 194 H 0.10 -0.02 0.14 -0.55 8.40 8.07 1gvlA1 ASP 194 HA 0.07 0.20 0.73 -0.75 4.63 4.88 1gvlA1 ASP 194 HB2 0.10 -0.04 0.24 -0.04 2.71 2.97 1gvlA1 ASP 194 HB3 0.09 0.06 0.08 -0.04 2.70 2.89 1gvlA1 SER 195 H 0.12 0.19 0.22 -0.55 8.46 8.45 1gvlA1 SER 195 HA 0.11 0.17 0.79 -0.75 4.49 4.81 1gvlA1 SER 195 HB2 0.27 0.14 0.09 -0.04 3.95 4.41 1gvlA1 SER 195 HB3 0.13 0.03 -0.05 -0.04 3.93 3.99 1gvlA1 GLY 196 H 0.14 0.56 0.29 -0.55 8.43 8.87 1gvlA1 GLY 196 HA2 -0.01 -0.08 0.46 -0.51 4.01 3.87 1gvlA1 GLY 196 HA3 0.03 0.20 0.68 -0.51 4.01 4.40 1gvlA1 GLY 197 H 0.10 0.06 -0.46 -0.55 8.43 7.59 1gvlA1 GLY 197 HA2 0.10 0.11 0.42 -0.51 4.01 4.13 1gvlA1 GLY 197 HA3 0.06 0.21 0.31 -0.51 4.01 4.08 1gvlA1 PRO 198 HA 0.05 0.22 0.60 -0.51 4.44 4.80 1gvlA1 PRO 198 HB2 0.00 -0.00 -0.18 -0.04 2.28 2.06 1gvlA1 PRO 198 HB3 0.08 0.04 0.02 -0.04 2.02 2.12 1gvlA1 PRO 198 HG2 0.07 -0.04 0.06 -0.04 2.03 2.08 1gvlA1 PRO 198 HG3 0.25 0.05 0.01 -0.04 2.03 2.30 1gvlA1 PRO 198 HD2 0.01 0.18 0.21 -0.04 3.68 4.04 1gvlA1 PRO 198 HD3 0.10 0.21 0.16 -0.04 3.65 4.07 1gvlA1 LEU 199 H -0.02 0.59 0.27 -0.55 8.37 8.65 1gvlA1 LEU 199 HA -0.19 0.28 0.84 -0.75 4.35 4.53 1gvlA1 LEU 199 HB2 -0.41 0.05 -0.14 -0.04 1.64 1.09 1gvlA1 LEU 199 HB3 -0.16 -0.16 0.06 -0.04 1.64 1.34 1gvlA1 LEU 199 HG -0.22 -0.04 -0.39 -0.04 1.64 0.94 1gvlA1 LEU 199 HD13 -0.41 0.04 -0.24 -0.04 0.93 0.28 1gvlA1 LEU 199 HD23 -0.52 -0.00 -0.29 -0.04 0.89 0.04 1gvlA1 VAL 200 H -0.33 0.81 0.29 -0.55 8.24 8.46 1gvlA1 VAL 200 HA -0.16 0.25 0.91 -0.75 4.13 4.39 1gvlA1 VAL 200 HB -0.97 -0.03 0.09 -0.04 2.12 1.16 1gvlA1 VAL 200 HG13 -0.13 -0.02 -0.26 -0.04 0.97 0.52 1gvlA1 VAL 200 HG23 -0.21 0.02 -0.27 -0.04 0.95 0.46 1gvlA1 CYS 201 H -0.05 0.66 0.26 -0.55 8.50 8.83 1gvlA1 CYS 201 HA -0.02 0.23 0.93 -0.75 4.58 4.97 1gvlA1 CYS 201 HB2 -0.02 -0.00 -0.00 -0.04 2.97 2.90 1gvlA1 CYS 201 HB3 -0.01 0.07 -0.16 -0.04 2.97 2.82 1gvlA1 GLY 202 H 0.04 0.28 0.16 -0.55 8.43 8.37 1gvlA1 GLY 202 HA2 0.06 0.04 0.35 -0.51 4.01 3.95 1gvlA1 GLY 202 HA3 0.05 0.03 0.44 -0.51 4.01 4.03 1gvlA1 ASP 207 H 0.06 0.04 -0.35 -0.55 8.40 7.61 1gvlA1 ASP 207 HA 0.01 -0.01 0.18 -0.75 4.63 4.05 1gvlA1 ASP 207 HB2 0.07 0.23 -0.05 -0.04 2.71 2.92 1gvlA1 ASP 207 HB3 -0.04 0.01 0.17 -0.04 2.70 2.80 1gvlA1 HIS 208 H 0.11 0.32 -0.49 -0.55 8.41 7.81 1gvlA1 HIS 208 HA -0.07 0.31 0.68 -0.75 4.63 4.79 1gvlA1 HIS 208 HB2 -0.03 0.04 -0.05 -0.04 3.26 3.19 1gvlA1 HIS 208 HB3 -0.03 -0.06 -0.25 -0.04 3.20 2.82 1gvlA1 HIS 208 HD2 -0.01 0.18 -0.35 -0.04 6.97 6.74 1gvlA1 HIS 208 HE1 -0.00 -0.05 -0.03 -0.04 7.75 7.63 1gvlA1 LEU 209 H -0.03 0.74 0.17 -0.55 8.37 8.70 1gvlA1 LEU 209 HA -0.06 0.09 0.67 -0.75 4.35 4.29 1gvlA1 LEU 209 HB2 -0.04 0.10 -0.00 -0.04 1.64 1.66 1gvlA1 LEU 209 HB3 0.02 -0.12 0.11 -0.04 1.64 1.62 1gvlA1 LEU 209 HG 0.03 -0.07 -0.25 -0.04 1.64 1.31 1gvlA1 LEU 209 HD13 -0.00 0.05 0.05 -0.04 0.93 0.99 1gvlA1 LEU 209 HD23 0.06 0.00 -0.11 -0.04 0.89 0.80 1gvlA1 ARG 210 H -0.05 0.72 0.52 -0.55 8.46 9.10 1gvlA1 ARG 210 HA 0.02 0.09 0.88 -0.75 4.34 4.57 1gvlA1 ARG 210 HB2 -0.03 -0.01 0.00 -0.04 1.90 1.82 1gvlA1 ARG 210 HB3 -0.07 0.03 -0.07 -0.04 1.80 1.64 1gvlA1 ARG 210 HG2 -0.04 0.03 -0.09 -0.04 1.67 1.53 1gvlA1 ARG 210 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.53 1gvlA1 ARG 210 HD2 0.00 -0.08 0.05 -0.04 3.22 3.15 1gvlA1 ARG 210 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 1gvlA1 GLY 211 H -0.02 0.36 0.33 -0.55 8.43 8.56 1gvlA1 GLY 211 HA2 0.08 0.29 0.79 -0.51 4.01 4.67 1gvlA1 GLY 211 HA3 0.04 0.01 0.22 -0.51 4.01 3.77 1gvlA1 LEU 212 H 0.15 0.26 0.26 -0.55 8.37 8.49 1gvlA1 LEU 212 HA 0.12 0.35 0.74 -0.75 4.35 4.80 1gvlA1 LEU 212 HB2 0.07 -0.09 0.04 -0.04 1.64 1.62 1gvlA1 LEU 212 HB3 0.07 0.08 -0.12 -0.04 1.64 1.62 1gvlA1 LEU 212 HG 0.06 -0.12 -0.35 -0.04 1.64 1.19 1gvlA1 LEU 212 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.68 1gvlA1 LEU 212 HD23 0.07 0.05 -0.18 -0.04 0.89 0.79 1gvlA1 VAL 213 H 0.16 0.62 0.10 -0.55 8.24 8.57 1gvlA1 VAL 213 HA -0.07 0.05 0.25 -0.75 4.13 3.61 1gvlA1 VAL 213 HB 0.11 -0.35 0.27 -0.04 2.12 2.11 1gvlA1 VAL 213 HG13 -0.00 0.06 -0.16 -0.04 0.97 0.83 1gvlA1 VAL 213 HG23 0.23 0.10 -0.10 -0.04 0.95 1.14 1gvlA1 SER 214 H -0.33 0.50 0.45 -0.55 8.46 8.53 1gvlA1 SER 214 HA 0.32 0.11 0.99 -0.75 4.49 5.16 1gvlA1 SER 214 HB2 0.14 -0.10 0.05 -0.04 3.95 4.00 1gvlA1 SER 214 HB3 -0.03 0.07 0.01 -0.04 3.93 3.93 1gvlA1 TRP 215 H -0.43 0.44 0.32 -0.55 7.97 7.75 1gvlA1 TRP 215 HA -0.19 0.16 0.50 -0.75 4.62 4.34 1gvlA1 TRP 215 HB2 -0.31 -0.09 0.18 -0.04 3.23 2.97 1gvlA1 TRP 215 HB3 -0.31 0.13 -0.06 -0.04 3.23 2.94 1gvlA1 TRP 215 HD1 0.06 -0.07 -0.18 -0.04 7.22 6.98 1gvlA1 TRP 215 HE1 -0.03 -0.03 -0.09 -0.04 10.20 10.01 1gvlA1 TRP 215 HE3 -0.36 -0.08 -0.03 -0.04 7.59 7.08 1gvlA1 TRP 215 HZ2 -0.12 0.08 -0.10 -0.04 7.44 7.26 1gvlA1 TRP 215 HZ3 -0.67 0.01 -0.06 -0.04 7.13 6.36 1gvlA1 TRP 215 HH2 -0.26 -0.02 -0.14 -0.04 7.19 6.73 1gvlA1 GLY 216 H 0.26 0.17 0.15 -0.55 8.43 8.46 1gvlA1 GLY 216 HA2 0.02 0.06 0.31 -0.51 4.01 3.89 1gvlA1 GLY 216 HA3 -0.50 0.13 0.71 -0.51 4.01 3.84 1gvlA1 ASN 217 H 0.00 0.47 0.07 -0.55 8.53 8.52 1gvlA1 ASN 217 HA 0.01 0.10 0.52 -0.75 4.76 4.63 1gvlA1 ASN 217 HB2 0.08 -0.06 0.02 -0.04 2.88 2.87 1gvlA1 ASN 217 HB3 0.03 0.06 0.03 -0.04 2.79 2.87 1gvlA1 ASN 217 HD21 -0.13 -0.05 0.06 -0.04 7.03 6.87 1gvlA1 ASN 217 HD22 -0.05 0.18 0.26 -0.04 7.74 8.09 1gvlA1 ILE 218 H -0.03 0.35 -0.04 -0.55 8.25 7.98 1gvlA1 ILE 218 HA -0.03 0.08 0.44 -0.75 4.18 3.92 1gvlA1 ILE 218 HB -0.06 0.03 -0.18 -0.04 1.89 1.65 1gvlA1 ILE 218 HG12 -0.07 0.10 -0.37 -0.04 1.49 1.11 1gvlA1 ILE 218 HG13 -0.03 0.06 -0.22 -0.04 1.21 0.98 1gvlA1 ILE 218 HG23 -0.32 -0.02 -0.31 -0.04 0.93 0.24 1gvlA1 ILE 218 HD13 -0.04 -0.02 -0.34 -0.04 0.88 0.44 1gvlA1 PRO 219 HA 0.01 -0.03 0.19 -0.51 4.44 4.09 1gvlA1 PRO 219 HB2 0.05 -0.02 -0.23 -0.04 2.28 2.04 1gvlA1 PRO 219 HB3 0.04 0.11 -0.15 -0.04 2.02 1.98 1gvlA1 PRO 219 HG2 0.02 -0.00 -0.31 -0.04 2.03 1.69 1gvlA1 PRO 219 HG3 0.02 0.07 -0.39 -0.04 2.03 1.69 1gvlA1 PRO 219 HD2 0.02 0.13 0.06 -0.04 3.68 3.85 1gvlA1 PRO 219 HD3 0.02 0.23 0.12 -0.04 3.65 3.98 1gvlA1 CYS 220 H 0.03 0.29 -0.17 -0.55 8.50 8.11 1gvlA1 CYS 220 HA 0.10 0.14 0.96 -0.75 4.58 5.02 1gvlA1 CYS 220 HB2 0.06 0.12 -0.01 -0.04 2.97 3.09 1gvlA1 CYS 220 HB3 0.07 -0.07 -0.12 -0.04 2.97 2.80 1gvlA1 GLY 221 H 0.09 0.05 0.17 -0.55 8.43 8.19 1gvlA1 GLY 221 HA2 0.01 0.23 0.72 -0.51 4.01 4.46 1gvlA1 GLY 221 HA3 0.05 -0.07 0.43 -0.51 4.01 3.90 1gvlA1 SER 222 H -0.02 0.37 0.01 -0.55 8.46 8.28 1gvlA1 SER 222 HA 0.16 0.32 0.74 -0.75 4.49 4.96 1gvlA1 SER 222 HB2 0.13 -0.19 0.16 -0.04 3.95 4.01 1gvlA1 SER 222 HB3 -0.15 0.16 0.08 -0.04 3.93 3.98 1gvlA1 LYS 222 H 0.11 0.15 -0.05 -0.55 8.42 8.08 1gvlA1 LYS 222 HA 0.06 0.17 0.42 -0.75 4.32 4.22 1gvlA1 LYS 222 HB2 0.06 -0.02 -0.03 -0.04 1.87 1.83 1gvlA1 LYS 222 HB3 0.06 -0.03 0.06 -0.04 1.79 1.84 1gvlA1 LYS 222 HG2 0.02 0.02 -0.21 -0.04 1.46 1.25 1gvlA1 LYS 222 HG3 0.02 0.05 -0.17 -0.04 1.46 1.32 1gvlA1 LYS 222 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1gvlA1 LYS 222 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1gvlA1 LYS 222 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1gvlA1 LYS 222 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1gvlA1 GLU 223 H 0.04 -0.01 -0.07 -0.55 8.60 8.01 1gvlA1 GLU 223 HA -0.01 0.26 0.78 -0.75 4.29 4.57 1gvlA1 GLU 223 HB2 -0.01 0.09 0.06 -0.04 2.09 2.19 1gvlA1 GLU 223 HB3 0.01 -0.00 0.01 -0.04 1.99 1.96 1gvlA1 GLU 223 HG2 0.04 -0.16 0.06 -0.04 2.34 2.24 1gvlA1 GLU 223 HG3 0.00 0.05 -0.07 -0.04 2.34 2.29 1gvlA1 LYS 224 H -0.02 -0.13 -0.40 -0.55 8.42 7.31 1gvlA1 LYS 224 HA -0.18 0.27 0.50 -0.75 4.32 4.16 1gvlA1 LYS 224 HB2 -0.08 -0.14 0.08 -0.04 1.87 1.69 1gvlA1 LYS 224 HB3 -0.03 0.02 0.19 -0.04 1.79 1.93 1gvlA1 LYS 224 HG2 -0.12 0.19 0.03 -0.04 1.46 1.51 1gvlA1 LYS 224 HG3 -0.07 -0.06 -0.01 -0.04 1.46 1.28 1gvlA1 LYS 224 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 1gvlA1 LYS 224 HD3 -0.25 0.10 0.05 -0.04 1.68 1.54 1gvlA1 LYS 224 HE2 -0.03 -0.07 0.02 -0.04 2.99 2.87 1gvlA1 LYS 224 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 1gvlA1 PRO 225 HA 0.06 0.04 0.33 -0.51 4.44 4.36 1gvlA1 PRO 225 HB2 0.09 0.10 -0.04 -0.04 2.28 2.39 1gvlA1 PRO 225 HB3 0.08 -0.01 -0.19 -0.04 2.02 1.85 1gvlA1 PRO 225 HG2 0.13 0.01 -0.11 -0.04 2.03 2.01 1gvlA1 PRO 225 HG3 0.05 0.06 -0.16 -0.04 2.03 1.94 1gvlA1 PRO 225 HD2 -0.11 0.14 -0.13 -0.04 3.68 3.53 1gvlA1 PRO 225 HD3 -0.03 0.08 -0.61 -0.04 3.65 3.05 1gvlA1 GLY 226 H 0.11 0.53 0.39 -0.55 8.43 8.91 1gvlA1 GLY 226 HA2 -0.19 0.02 0.53 -0.51 4.01 3.85 1gvlA1 GLY 226 HA3 -0.11 0.04 0.20 -0.51 4.01 3.62 1gvlA1 VAL 227 H -0.71 0.70 0.29 -0.55 8.24 7.96 1gvlA1 VAL 227 HA -0.40 0.28 1.06 -0.75 4.13 4.31 1gvlA1 VAL 227 HB -2.06 -0.10 0.00 -0.04 2.12 -0.08 1gvlA1 VAL 227 HG13 -0.62 0.00 -0.09 -0.04 0.97 0.22 1gvlA1 VAL 227 HG23 -1.58 0.01 -0.22 -0.04 0.95 -0.88 1gvlA1 TYR 228 H -0.03 0.72 0.35 -0.55 8.29 8.78 1gvlA1 TYR 228 HA -0.04 0.26 1.05 -0.75 4.56 5.08 1gvlA1 TYR 228 HB2 -0.03 -0.01 -0.10 -0.04 3.06 2.88 1gvlA1 TYR 228 HB3 -0.01 -0.10 -0.08 -0.04 2.98 2.75 1gvlA1 TYR 228 HD2 -0.05 0.04 -0.47 -0.04 7.15 6.64 1gvlA1 TYR 228 HE2 -0.04 0.07 -0.17 -0.04 6.85 6.67 1gvlA1 THR 229 H 0.12 0.45 0.32 -0.55 8.28 8.61 1gvlA1 THR 229 HA 0.13 0.15 0.68 -0.75 4.39 4.60 1gvlA1 THR 229 HB 0.06 -0.14 0.13 -0.04 4.32 4.33 1gvlA1 THR 229 HG23 -0.05 -0.02 -0.21 -0.04 1.22 0.90 1gvlA1 ASN 230 H 0.17 0.66 0.13 -0.55 8.53 8.95 1gvlA1 ASN 230 HA 0.10 0.18 0.57 -0.75 4.76 4.86 1gvlA1 ASN 230 HB2 0.09 0.00 -0.43 -0.04 2.88 2.50 1gvlA1 ASN 230 HB3 0.11 -0.07 0.07 -0.04 2.79 2.86 1gvlA1 ASN 230 HD21 0.02 -0.06 0.04 -0.04 7.03 6.99 1gvlA1 ASN 230 HD22 0.03 0.45 0.14 -0.04 7.74 8.31 1gvlA1 VAL 231 H 0.11 0.53 0.14 -0.55 8.24 8.47 1gvlA1 VAL 231 HA 0.28 -0.02 0.08 -0.75 4.13 3.73 1gvlA1 VAL 231 HB 0.08 0.14 -0.27 -0.04 2.12 2.03 1gvlA1 VAL 231 HG13 0.11 0.00 -0.22 -0.04 0.97 0.82 1gvlA1 VAL 231 HG23 0.09 0.02 -0.25 -0.04 0.95 0.77 1gvlA1 CYS 232 H 0.08 0.18 -0.25 -0.55 8.50 7.95 1gvlA1 CYS 232 HA 0.06 0.24 0.31 -0.75 4.58 4.44 1gvlA1 CYS 232 HB2 0.01 -0.08 -0.26 -0.04 2.97 2.61 1gvlA1 CYS 232 HB3 0.03 0.06 -0.08 -0.04 2.97 2.94 1gvlA1 ARG 233 H 0.02 0.46 -0.36 -0.55 8.46 8.02 1gvlA1 ARG 233 HA -0.13 0.05 0.53 -0.75 4.34 4.04 1gvlA1 ARG 233 HB2 -0.56 0.10 0.05 -0.04 1.90 1.46 1gvlA1 ARG 233 HB3 -0.43 -0.07 0.08 -0.04 1.80 1.34 1gvlA1 ARG 233 HG2 -0.05 -0.10 0.02 -0.04 1.67 1.49 1gvlA1 ARG 233 HG3 -0.05 0.07 0.12 -0.04 1.67 1.76 1gvlA1 ARG 233 HD2 -0.08 -0.06 0.02 -0.04 3.22 3.06 1gvlA1 ARG 233 HD3 -0.04 0.14 0.04 -0.04 3.22 3.32 1gvlA1 TYR 234 H 0.12 0.66 -0.30 -0.55 8.29 8.22 1gvlA1 TYR 234 HA 0.16 0.08 0.57 -0.75 4.56 4.62 1gvlA1 TYR 234 HB2 0.14 0.20 0.03 -0.04 3.06 3.38 1gvlA1 TYR 234 HB3 0.35 -0.08 0.05 -0.04 2.98 3.27 1gvlA1 TYR 234 HD2 0.01 0.04 -0.11 -0.04 7.15 7.05 1gvlA1 TYR 234 HE2 -0.45 0.02 -0.05 -0.04 6.85 6.33 1gvlA1 THR 235 H 0.09 0.37 -0.21 -0.55 8.28 7.97 1gvlA1 THR 235 HA 0.10 0.07 0.20 -0.75 4.39 4.01 1gvlA1 THR 235 HB 0.04 -0.01 0.03 -0.04 4.32 4.34 1gvlA1 THR 235 HG23 0.06 0.04 0.03 -0.04 1.22 1.31 1gvlA1 ASN 236 H 0.08 0.17 -0.18 -0.55 8.53 8.06 1gvlA1 ASN 236 HA 0.03 0.11 0.48 -0.75 4.76 4.61 1gvlA1 ASN 236 HB2 0.07 0.03 0.06 -0.04 2.88 3.00 1gvlA1 ASN 236 HB3 0.06 0.03 -0.03 -0.04 2.79 2.81 1gvlA1 ASN 236 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1gvlA1 ASN 236 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 1gvlA1 TRP 237 H 0.32 0.13 -0.19 -0.55 7.97 7.68 1gvlA1 TRP 237 HA 0.00 0.06 0.44 -0.75 4.62 4.37 1gvlA1 TRP 237 HB2 0.16 -0.01 0.08 -0.04 3.23 3.42 1gvlA1 TRP 237 HB3 0.24 0.08 0.11 -0.04 3.23 3.62 1gvlA1 TRP 237 HD1 -0.06 -0.00 0.02 -0.04 7.22 7.14 1gvlA1 TRP 237 HE1 -0.18 0.04 -0.02 -0.04 10.20 10.00 1gvlA1 TRP 237 HE3 0.15 0.05 -0.12 -0.04 7.59 7.63 1gvlA1 TRP 237 HZ2 -0.07 0.10 -0.35 -0.04 7.44 7.08 1gvlA1 TRP 237 HZ3 -0.04 -0.03 -0.20 -0.04 7.13 6.83 1gvlA1 TRP 237 HH2 -0.02 0.09 -0.11 -0.04 7.19 7.10 1gvlA1 ILE 238 H 0.18 0.61 -0.19 -0.55 8.25 8.30 1gvlA1 ILE 238 HA -0.62 0.02 0.27 -0.75 4.18 3.09 1gvlA1 ILE 238 HB 0.01 0.08 0.08 -0.04 1.89 2.03 1gvlA1 ILE 238 HG12 0.05 -0.04 -0.08 -0.04 1.49 1.39 1gvlA1 ILE 238 HG13 0.42 0.03 -0.03 -0.04 1.21 1.59 1gvlA1 ILE 238 HG23 -0.19 -0.00 -0.18 -0.04 0.93 0.51 1gvlA1 ILE 238 HD13 0.17 -0.02 -0.17 -0.04 0.88 0.82 1gvlA1 GLN 239 H -0.09 0.54 -0.13 -0.55 8.47 8.24 1gvlA1 GLN 239 HA -0.20 0.02 0.42 -0.75 4.36 3.84 1gvlA1 GLN 239 HB2 -0.06 0.04 0.13 -0.04 2.15 2.23 1gvlA1 GLN 239 HB3 -0.06 0.05 0.18 -0.04 2.02 2.15 1gvlA1 GLN 239 HG2 -0.04 -0.03 -0.03 -0.04 2.40 2.26 1gvlA1 GLN 239 HG3 -0.07 0.01 -0.24 -0.04 2.39 2.04 1gvlA1 GLN 239 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1gvlA1 GLN 239 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 1gvlA1 LYS 240 H -0.15 0.61 -0.14 -0.55 8.42 8.18 1gvlA1 LYS 240 HA -0.13 0.01 0.39 -0.75 4.32 3.84 1gvlA1 LYS 240 HB2 -0.06 -0.06 0.08 -0.04 1.87 1.79 1gvlA1 LYS 240 HB3 -0.12 0.11 0.19 -0.04 1.79 1.93 1gvlA1 LYS 240 HG2 -0.22 0.08 -0.44 -0.04 1.46 0.83 1gvlA1 LYS 240 HG3 -0.08 -0.04 -0.09 -0.04 1.46 1.20 1gvlA1 LYS 240 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 1gvlA1 LYS 240 HD3 0.06 -0.03 0.01 -0.04 1.68 1.67 1gvlA1 LYS 240 HE2 0.19 -0.05 -0.02 -0.04 2.99 3.08 1gvlA1 LYS 240 HE3 -0.11 0.04 -0.05 -0.04 2.99 2.84 1gvlA1 THR 241 H -0.56 0.51 -0.24 -0.55 8.28 7.44 1gvlA1 THR 241 HA -0.38 0.01 0.35 -0.75 4.39 3.61 1gvlA1 THR 241 HB -0.99 0.09 0.11 -0.04 4.32 3.49 1gvlA1 THR 241 HG23 -0.67 -0.02 -0.11 -0.04 1.22 0.38 1gvlA1 ILE 242 H -0.63 0.57 -0.08 -0.55 8.25 7.57 1gvlA1 ILE 242 HA -0.95 0.02 0.35 -0.75 4.18 2.85 1gvlA1 ILE 242 HB -0.49 0.07 0.12 -0.04 1.89 1.54 1gvlA1 ILE 242 HG12 -2.56 -0.05 -0.07 -0.04 1.49 -1.22 1gvlA1 ILE 242 HG13 -1.26 0.04 -0.01 -0.04 1.21 -0.07 1gvlA1 ILE 242 HG23 -0.43 -0.02 -0.16 -0.04 0.93 0.28 1gvlA1 ILE 242 HD13 -0.44 -0.03 -0.12 -0.04 0.88 0.24 1gvlA1 GLN 243 H -0.24 0.53 -0.22 -0.55 8.47 8.00 1gvlA1 GLN 243 HA -0.06 0.05 0.38 -0.75 4.36 3.98 1gvlA1 GLN 243 HB2 -0.10 0.07 0.05 -0.04 2.15 2.13 1gvlA1 GLN 243 HB3 -0.05 -0.09 0.08 -0.04 2.02 1.92 1gvlA1 GLN 243 HG2 -0.12 0.07 0.05 -0.04 2.40 2.36 1gvlA1 GLN 243 HG3 -0.06 -0.10 -0.01 -0.04 2.39 2.19 1gvlA1 GLN 243 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.90 1gvlA1 GLN 243 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.56 1gvlA1 ALA 244 H -0.14 0.20 -0.66 -0.55 8.40 7.25 1gvlA1 ALA 244 HA -0.04 -0.02 0.13 -0.75 4.34 3.66 1gvlA1 ALA 244 HB3 -0.06 0.05 0.08 -0.04 1.41 1.44