============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 3 1.000 15.341 73.724 73.812 -99.200 -91.000 TRP 7 1.040 12.492 68.229 72.634 -99.200 -91.000 TRP6 7 1.020 13.963 68.290 70.785 -99.200 -91.000 TRP 14 1.040 6.566 68.739 63.347 -99.200 -91.000 TRP6 14 1.020 6.829 71.028 63.822 -99.200 -91.000 TRP 25 1.040 14.573 62.817 59.393 -99.200 -91.000 TRP6 25 1.020 14.153 64.854 58.266 -99.200 -91.000 HIS 57 0.900 -3.557 72.484 55.256 -99.200 -91.000 PHE 59 1.000 4.317 75.830 49.586 -99.200 -91.000 TYR 62 0.840 6.924 70.019 47.100 -99.200 -91.000 TRP 64 1.040 6.002 69.951 52.707 -99.200 -91.000 TRP6 64 1.020 8.235 70.446 52.124 -99.200 -91.000 PHE 81 1.000 22.769 71.478 55.669 -99.200 -91.000 PHE 84 1.000 27.157 80.589 60.322 -99.200 -91.000 PHE 86 1.000 20.218 78.558 64.509 -99.200 -91.000 PHE 92 1.000 17.595 69.208 53.619 -99.200 -91.000 TYR 97 0.840 20.329 73.632 52.093 -99.200 -91.000 HIS 105 0.900 10.850 85.834 56.872 -99.200 -91.000 TRP 107 1.040 0.170 82.210 55.993 -99.200 -91.000 TRP6 107 1.020 -1.084 82.668 54.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qgvI1 THR 5 HA 0.04 0.04 0.18 -0.75 4.39 3.90 2qgvI1 THR 5 HB 0.07 -0.02 0.12 -0.04 4.32 4.45 2qgvI1 THR 5 HG23 0.03 0.03 0.05 -0.04 1.22 1.29 2qgvI1 PRO 6 HA 0.04 0.19 0.61 -0.51 4.44 4.77 2qgvI1 PRO 6 HB2 0.07 0.05 -0.03 -0.04 2.28 2.32 2qgvI1 PRO 6 HB3 0.04 0.11 0.07 -0.04 2.02 2.20 2qgvI1 PRO 6 HG2 0.09 -0.12 0.08 -0.04 2.03 2.04 2qgvI1 PRO 6 HG3 0.05 0.11 0.04 -0.04 2.03 2.18 2qgvI1 PRO 6 HD2 0.06 0.07 0.21 -0.04 3.68 3.98 2qgvI1 PRO 6 HD3 0.04 0.20 0.10 -0.04 3.65 3.96 2qgvI1 PHE 7 H 0.21 0.14 -0.01 -0.55 8.34 8.13 2qgvI1 PHE 7 HA 0.06 0.11 0.43 -0.75 4.62 4.47 2qgvI1 PHE 7 HB2 0.03 -0.03 0.15 -0.04 3.15 3.25 2qgvI1 PHE 7 HB3 0.01 -0.01 0.10 -0.04 3.06 3.11 2qgvI1 PHE 7 HD2 0.01 0.04 -0.03 -0.04 7.28 7.26 2qgvI1 PHE 7 HE2 -0.06 0.07 -0.05 -0.04 7.38 7.30 2qgvI1 PHE 7 HZ -0.03 -0.08 0.05 -0.04 7.32 7.22 2qgvI1 ASP 8 H 0.09 0.13 -0.30 -0.55 8.40 7.78 2qgvI1 ASP 8 HA -0.26 0.01 0.35 -0.75 4.63 3.97 2qgvI1 ASP 8 HB2 0.00 0.24 -0.01 -0.04 2.71 2.90 2qgvI1 ASP 8 HB3 -0.02 0.01 0.04 -0.04 2.70 2.70 2qgvI1 ALA 9 H -0.00 0.20 -0.56 -0.55 8.40 7.49 2qgvI1 ALA 9 HA -0.01 0.04 0.49 -0.75 4.34 4.11 2qgvI1 ALA 9 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2qgvI1 LEU 10 H -0.03 0.43 0.02 -0.55 8.37 8.24 2qgvI1 LEU 10 HA -0.02 0.04 0.45 -0.75 4.35 4.06 2qgvI1 LEU 10 HB2 0.05 -0.07 0.12 -0.04 1.64 1.70 2qgvI1 LEU 10 HB3 0.00 0.05 0.22 -0.04 1.64 1.87 2qgvI1 LEU 10 HG 0.05 0.06 -0.35 -0.04 1.64 1.36 2qgvI1 LEU 10 HD13 0.05 -0.01 0.05 -0.04 0.93 0.98 2qgvI1 LEU 10 HD23 0.24 -0.04 -0.08 -0.04 0.89 0.98 2qgvI1 TRP 11 H -0.14 0.41 -0.27 -0.55 7.97 7.42 2qgvI1 TRP 11 HA -0.21 0.04 0.38 -0.75 4.62 4.08 2qgvI1 TRP 11 HB2 -0.78 -0.13 0.01 -0.04 3.23 2.29 2qgvI1 TRP 11 HB3 -0.36 0.09 0.15 -0.04 3.23 3.06 2qgvI1 TRP 11 HD1 -0.11 0.03 -0.16 -0.04 7.22 6.94 2qgvI1 TRP 11 HE1 -0.04 -0.00 -0.05 -0.04 10.20 10.07 2qgvI1 TRP 11 HE3 -0.07 0.02 -0.14 -0.04 7.59 7.36 2qgvI1 TRP 11 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 2qgvI1 TRP 11 HZ3 0.06 -0.08 -0.67 -0.04 7.13 6.41 2qgvI1 TRP 11 HH2 -0.00 -0.04 -0.07 -0.04 7.19 7.04 2qgvI1 GLN 12 H 0.05 0.52 -0.03 -0.55 8.47 8.46 2qgvI1 GLN 12 HA -0.08 0.01 0.41 -0.75 4.36 3.95 2qgvI1 GLN 12 HB2 -0.03 0.06 0.16 -0.04 2.15 2.30 2qgvI1 GLN 12 HB3 -0.04 -0.06 -0.00 -0.04 2.02 1.88 2qgvI1 GLN 12 HG2 0.06 0.24 0.11 -0.04 2.40 2.78 2qgvI1 GLN 12 HG3 0.02 -0.07 0.02 -0.04 2.39 2.32 2qgvI1 GLN 12 HE21 0.29 -0.04 -0.03 -0.04 6.97 7.15 2qgvI1 GLN 12 HE22 0.23 0.00 0.01 -0.04 7.69 7.89 2qgvI1 ARG 13 H -0.10 0.50 -0.25 -0.55 8.46 8.06 2qgvI1 ARG 13 HA -0.16 -0.04 0.17 -0.75 4.34 3.55 2qgvI1 ARG 13 HB2 -0.11 0.16 0.14 -0.04 1.90 2.05 2qgvI1 ARG 13 HB3 -0.16 -0.03 0.09 -0.04 1.80 1.65 2qgvI1 ARG 13 HG2 -0.10 -0.05 0.03 -0.04 1.67 1.51 2qgvI1 ARG 13 HG3 -0.07 -0.01 0.03 -0.04 1.67 1.58 2qgvI1 ARG 13 HD2 -0.04 -0.07 -0.01 -0.04 3.22 3.05 2qgvI1 ARG 13 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.07 2qgvI1 LEU 15 HA -0.29 0.07 0.31 -0.75 4.35 3.69 2qgvI1 LEU 15 HB2 -0.22 0.06 0.19 -0.04 1.64 1.63 2qgvI1 LEU 15 HB3 -0.16 -0.08 -0.00 -0.04 1.64 1.36 2qgvI1 LEU 15 HG -0.91 0.13 0.05 -0.04 1.64 0.87 2qgvI1 LEU 15 HD13 0.08 -0.06 -0.04 -0.04 0.93 0.87 2qgvI1 LEU 15 HD23 -0.23 0.01 0.05 -0.04 0.89 0.67 2qgvI1 ALA 16 H -0.23 0.92 -0.49 -0.55 8.40 8.05 2qgvI1 ALA 16 HA -0.14 -0.05 0.35 -0.75 4.34 3.74 2qgvI1 ALA 16 HB3 -0.15 -0.01 0.06 -0.04 1.41 1.27 2qgvI1 ARG 17 H -0.47 0.19 -0.33 -0.55 8.46 7.30 2qgvI1 ARG 17 HA -0.35 0.12 0.81 -0.75 4.34 4.16 2qgvI1 ARG 17 HB2 -1.33 0.08 -0.01 -0.04 1.90 0.60 2qgvI1 ARG 17 HB3 -1.63 -0.07 0.03 -0.04 1.80 0.09 2qgvI1 ARG 17 HG2 -0.46 -0.03 0.05 -0.04 1.67 1.19 2qgvI1 ARG 17 HG3 -0.52 0.04 -0.04 -0.04 1.67 1.11 2qgvI1 ARG 17 HD2 -1.13 0.01 -0.08 -0.04 3.22 1.98 2qgvI1 ARG 17 HD3 -2.06 -0.01 -0.05 -0.04 3.22 1.05 2qgvI1 GLY 18 H -0.24 0.91 0.01 -0.55 8.43 8.57 2qgvI1 GLY 18 HA2 -0.04 -0.02 0.36 -0.51 4.01 3.80 2qgvI1 GLY 18 HA3 0.01 0.11 0.74 -0.51 4.01 4.36 2qgvI1 TRP 19 H -0.28 -0.01 -0.41 -0.55 7.97 6.72 2qgvI1 TRP 19 HA -0.04 0.06 0.37 -0.75 4.62 4.25 2qgvI1 TRP 19 HB2 -0.22 -0.02 -0.11 -0.04 3.23 2.84 2qgvI1 TRP 19 HB3 -0.17 0.04 -0.20 -0.04 3.23 2.85 2qgvI1 TRP 19 HD1 -0.02 0.01 -0.14 -0.04 7.22 7.03 2qgvI1 TRP 19 HE1 -0.01 0.04 -0.05 -0.04 10.20 10.14 2qgvI1 TRP 19 HE3 -0.19 -0.03 -0.20 -0.04 7.59 7.14 2qgvI1 TRP 19 HZ2 -0.05 0.02 -0.07 -0.04 7.44 7.30 2qgvI1 TRP 19 HZ3 -0.11 -0.07 -0.11 -0.04 7.13 6.80 2qgvI1 TRP 19 HH2 -0.07 0.18 -0.00 -0.04 7.19 7.25 2qgvI1 THR 20 H 0.06 0.57 0.36 -0.55 8.28 8.72 2qgvI1 THR 20 HA -0.02 0.28 1.15 -0.75 4.39 5.04 2qgvI1 THR 20 HB 0.01 0.04 0.04 -0.04 4.32 4.37 2qgvI1 THR 20 HG23 0.12 0.01 0.01 -0.04 1.22 1.32 2qgvI1 PRO 21 HA -0.01 0.14 0.51 -0.51 4.44 4.58 2qgvI1 PRO 21 HB2 0.18 -0.04 0.00 -0.04 2.28 2.38 2qgvI1 PRO 21 HB3 0.57 -0.07 0.08 -0.04 2.02 2.55 2qgvI1 PRO 21 HG2 0.15 -0.01 0.08 -0.04 2.03 2.21 2qgvI1 PRO 21 HG3 -0.14 0.10 0.06 -0.04 2.03 2.01 2qgvI1 PRO 21 HD2 0.02 0.05 0.23 -0.04 3.68 3.94 2qgvI1 PRO 21 HD3 -0.06 0.38 0.36 -0.04 3.65 4.29 2qgvI1 VAL 22 H 0.08 0.38 0.35 -0.55 8.24 8.51 2qgvI1 VAL 22 HA -0.05 0.09 0.67 -0.75 4.13 4.09 2qgvI1 VAL 22 HB -0.47 0.15 -0.18 -0.04 2.12 1.57 2qgvI1 VAL 22 HG13 -0.20 0.06 -0.20 -0.04 0.97 0.58 2qgvI1 VAL 22 HG23 -0.10 0.01 -0.19 -0.04 0.95 0.63 2qgvI1 SER 23 H 0.02 0.19 0.04 -0.55 8.46 8.16 2qgvI1 SER 23 HA 0.03 0.11 0.82 -0.75 4.49 4.70 2qgvI1 SER 23 HB2 0.03 -0.09 -0.05 -0.04 3.95 3.79 2qgvI1 SER 23 HB3 0.03 0.04 0.01 -0.04 3.93 3.96 2qgvI1 GLU 24 H 0.03 0.11 0.14 -0.55 8.60 8.33 2qgvI1 GLU 24 HA 0.05 0.14 0.34 -0.75 4.29 4.06 2qgvI1 GLU 24 HB2 0.03 -0.01 0.16 -0.04 2.09 2.24 2qgvI1 GLU 24 HB3 0.03 -0.04 0.13 -0.04 1.99 2.08 2qgvI1 GLU 24 HG2 0.07 0.04 -0.09 -0.04 2.34 2.31 2qgvI1 GLU 24 HG3 0.04 0.03 -0.13 -0.04 2.34 2.24 2qgvI1 SER 25 H 0.03 0.09 -0.07 -0.55 8.46 7.96 2qgvI1 SER 25 HA 0.03 0.10 0.30 -0.75 4.49 4.17 2qgvI1 SER 25 HB2 0.02 0.06 0.17 -0.04 3.95 4.16 2qgvI1 SER 25 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 2qgvI1 ARG 26 H 0.05 0.49 -0.39 -0.55 8.46 8.06 2qgvI1 ARG 26 HA 0.06 0.08 0.58 -0.75 4.34 4.31 2qgvI1 ARG 26 HB2 0.05 -0.03 -0.19 -0.04 1.90 1.70 2qgvI1 ARG 26 HB3 0.08 0.02 0.02 -0.04 1.80 1.87 2qgvI1 ARG 26 HG2 0.04 0.48 0.01 -0.04 1.67 2.16 2qgvI1 ARG 26 HG3 0.04 -0.13 -0.30 -0.04 1.67 1.24 2qgvI1 ARG 26 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 2qgvI1 ARG 26 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 2qgvI1 LEU 27 H 0.07 0.39 0.27 -0.55 8.37 8.56 2qgvI1 LEU 27 HA 0.15 0.08 0.36 -0.75 4.35 4.18 2qgvI1 LEU 27 HB2 0.06 0.04 0.11 -0.04 1.64 1.82 2qgvI1 LEU 27 HB3 0.10 -0.01 0.18 -0.04 1.64 1.87 2qgvI1 LEU 27 HG 0.09 0.00 -0.26 -0.04 1.64 1.43 2qgvI1 LEU 27 HD13 0.09 0.00 -0.07 -0.04 0.93 0.91 2qgvI1 LEU 27 HD23 0.17 0.00 -0.07 -0.04 0.89 0.95 2qgvI1 ASP 28 H 0.07 0.10 -0.19 -0.55 8.40 7.84 2qgvI1 ASP 28 HA 0.02 0.09 0.31 -0.75 4.63 4.30 2qgvI1 ASP 28 HB2 0.04 -0.08 0.02 -0.04 2.71 2.65 2qgvI1 ASP 28 HB3 0.02 0.06 -0.05 -0.04 2.70 2.69 2qgvI1 ASP 29 H 0.06 0.08 -0.18 -0.55 8.40 7.81 2qgvI1 ASP 29 HA 0.00 0.01 0.32 -0.75 4.63 4.21 2qgvI1 ASP 29 HB2 0.08 0.11 0.06 -0.04 2.71 2.92 2qgvI1 ASP 29 HB3 0.04 0.02 0.01 -0.04 2.70 2.72 2qgvI1 TRP 30 H 0.22 0.39 -0.37 -0.55 7.97 7.67 2qgvI1 TRP 30 HA -0.02 0.01 0.35 -0.75 4.62 4.21 2qgvI1 TRP 30 HB2 -0.02 -0.07 0.02 -0.04 3.23 3.13 2qgvI1 TRP 30 HB3 -0.06 0.09 0.13 -0.04 3.23 3.35 2qgvI1 TRP 30 HD1 0.00 -0.04 -0.05 -0.04 7.22 7.09 2qgvI1 TRP 30 HE1 0.00 0.01 -0.12 -0.04 10.20 10.06 2qgvI1 TRP 30 HE3 -0.14 -0.02 -0.19 -0.04 7.59 7.20 2qgvI1 TRP 30 HZ2 -0.02 -0.06 -0.47 -0.04 7.44 6.85 2qgvI1 TRP 30 HZ3 -0.07 -0.04 -0.29 -0.04 7.13 6.69 2qgvI1 TRP 30 HH2 -0.00 0.11 -0.10 -0.04 7.19 7.15 2qgvI1 LEU 31 H 0.11 0.77 0.02 -0.55 8.37 8.72 2qgvI1 LEU 31 HA -0.55 0.07 0.20 -0.75 4.35 3.32 2qgvI1 LEU 31 HB2 -0.10 0.09 0.16 -0.04 1.64 1.75 2qgvI1 LEU 31 HB3 -0.22 -0.04 -0.11 -0.04 1.64 1.23 2qgvI1 LEU 31 HG -0.85 -0.02 -0.14 -0.04 1.64 0.59 2qgvI1 LEU 31 HD13 -0.35 0.02 -0.15 -0.04 0.93 0.41 2qgvI1 LEU 31 HD23 -0.20 -0.04 -0.21 -0.04 0.89 0.40 2qgvI1 THR 32 H -0.12 0.52 -0.21 -0.55 8.28 7.92 2qgvI1 THR 32 HA -0.13 -0.00 0.24 -0.75 4.39 3.75 2qgvI1 THR 32 HB -0.08 0.05 -0.00 -0.04 4.32 4.25 2qgvI1 THR 32 HG23 -0.05 -0.03 0.00 -0.04 1.22 1.11 2qgvI1 GLN 33 H -0.23 0.47 -0.25 -0.55 8.47 7.91 2qgvI1 GLN 33 HA -0.14 0.05 0.69 -0.75 4.36 4.20 2qgvI1 GLN 33 HB2 -0.11 -0.07 0.18 -0.04 2.15 2.11 2qgvI1 GLN 33 HB3 -0.09 -0.10 0.08 -0.04 2.02 1.87 2qgvI1 GLN 33 HG2 -0.06 -0.14 0.01 -0.04 2.40 2.17 2qgvI1 GLN 33 HG3 -0.24 0.30 0.16 -0.04 2.39 2.56 2qgvI1 GLN 33 HE21 -0.77 -0.11 -0.18 -0.04 6.97 5.87 2qgvI1 GLN 33 HE22 -1.25 0.55 -0.09 -0.04 7.69 6.86 2qgvI1 ALA 34 H -0.43 0.49 -0.67 -0.55 8.40 7.25 2qgvI1 ALA 34 HA -0.35 0.09 0.64 -0.75 4.34 3.96 2qgvI1 ALA 34 HB3 -1.37 -0.03 -0.11 -0.04 1.41 -0.14 2qgvI1 PRO 35 HA -0.11 0.02 0.36 -0.51 4.44 4.20 2qgvI1 PRO 35 HB2 -0.06 -0.13 -0.03 -0.04 2.28 2.02 2qgvI1 PRO 35 HB3 -0.08 0.09 0.05 -0.04 2.02 2.04 2qgvI1 PRO 35 HG2 -0.09 -0.02 0.01 -0.04 2.03 1.89 2qgvI1 PRO 35 HG3 -0.08 0.04 0.02 -0.04 2.03 1.96 2qgvI1 PRO 35 HD2 -0.17 0.19 -0.20 -0.04 3.68 3.46 2qgvI1 PRO 35 HD3 -0.16 0.33 -0.09 -0.04 3.65 3.69 2qgvI1 ASP 36 H -0.11 0.21 -0.54 -0.55 8.40 7.42 2qgvI1 ASP 36 HA -0.03 0.22 0.88 -0.75 4.63 4.95 2qgvI1 ASP 36 HB2 -0.09 0.03 0.02 -0.04 2.71 2.63 2qgvI1 ASP 36 HB3 -0.23 -0.00 -0.23 -0.04 2.70 2.20 2qgvI1 GLY 37 H 0.39 0.46 0.17 -0.55 8.43 8.90 2qgvI1 GLY 37 HA2 0.60 -0.10 0.57 -0.51 4.01 4.57 2qgvI1 GLY 37 HA3 0.33 0.16 0.46 -0.51 4.01 4.45 2qgvI1 VAL 38 H 0.17 0.46 0.38 -0.55 8.24 8.70 2qgvI1 VAL 38 HA 0.11 0.32 1.04 -0.75 4.13 4.84 2qgvI1 VAL 38 HB -0.29 -0.01 0.03 -0.04 2.12 1.81 2qgvI1 VAL 38 HG13 -0.54 -0.02 -0.13 -0.04 0.97 0.25 2qgvI1 VAL 38 HG23 -0.45 -0.02 -0.06 -0.04 0.95 0.38 2qgvI1 VAL 39 H -0.09 0.42 0.26 -0.55 8.24 8.28 2qgvI1 VAL 39 HA -0.30 0.29 1.01 -0.75 4.13 4.38 2qgvI1 VAL 39 HB -0.10 -0.11 0.11 -0.04 2.12 1.98 2qgvI1 VAL 39 HG13 -0.21 -0.00 -0.33 -0.04 0.97 0.38 2qgvI1 VAL 39 HG23 0.03 0.01 -0.24 -0.04 0.95 0.71 2qgvI1 LEU 40 H -0.28 0.61 0.28 -0.55 8.37 8.43 2qgvI1 LEU 40 HA -0.21 0.20 0.79 -0.75 4.35 4.38 2qgvI1 LEU 40 HB2 -0.14 -0.03 0.18 -0.04 1.64 1.60 2qgvI1 LEU 40 HB3 -0.09 -0.01 -0.04 -0.04 1.64 1.46 2qgvI1 LEU 40 HG -0.23 0.04 -0.06 -0.04 1.64 1.35 2qgvI1 LEU 40 HD13 -0.57 -0.02 -0.13 -0.04 0.93 0.16 2qgvI1 LEU 40 HD23 -0.05 0.01 -0.16 -0.04 0.89 0.65 2qgvI1 LEU 41 H -0.28 0.71 0.43 -0.55 8.37 8.69 2qgvI1 LEU 41 HA -0.22 0.09 0.92 -0.75 4.35 4.39 2qgvI1 LEU 41 HB2 -0.93 -0.10 0.15 -0.04 1.64 0.72 2qgvI1 LEU 41 HB3 -1.02 0.02 0.04 -0.04 1.64 0.64 2qgvI1 LEU 41 HG -0.30 0.11 -0.14 -0.04 1.64 1.26 2qgvI1 LEU 41 HD13 -0.16 0.02 -0.09 -0.04 0.93 0.66 2qgvI1 LEU 41 HD23 -0.16 0.02 -0.40 -0.04 0.89 0.31 2qgvI1 SER 42 H -0.03 0.20 0.12 -0.55 8.46 8.21 2qgvI1 SER 42 HA -0.01 0.20 1.07 -0.75 4.49 4.99 2qgvI1 SER 42 HB2 0.24 -0.02 -0.07 -0.04 3.95 4.06 2qgvI1 SER 42 HB3 0.14 0.04 0.05 -0.04 3.93 4.12 2qgvI1 SER 43 H 0.16 0.20 0.10 -0.55 8.46 8.37 2qgvI1 SER 43 HA 0.11 0.18 0.80 -0.75 4.49 4.82 2qgvI1 SER 43 HB2 0.14 0.05 -0.09 -0.04 3.95 4.02 2qgvI1 SER 43 HB3 0.05 -0.06 0.06 -0.04 3.93 3.94 2qgvI1 ASP 44 H -0.02 0.16 0.12 -0.55 8.40 8.10 2qgvI1 ASP 44 HA -0.08 0.13 0.51 -0.75 4.63 4.44 2qgvI1 ASP 44 HB2 -0.09 0.07 0.17 -0.04 2.71 2.83 2qgvI1 ASP 44 HB3 -0.02 -0.02 0.22 -0.04 2.70 2.84 2qgvI1 PRO 45 HA 0.08 0.21 0.23 -0.51 4.44 4.45 2qgvI1 PRO 45 HB2 0.12 -0.05 -0.10 -0.04 2.28 2.21 2qgvI1 PRO 45 HB3 0.11 0.07 0.06 -0.04 2.02 2.22 2qgvI1 PRO 45 HG2 0.33 0.01 0.05 -0.04 2.03 2.38 2qgvI1 PRO 45 HG3 0.22 0.14 0.05 -0.04 2.03 2.41 2qgvI1 PRO 45 HD2 0.18 -0.05 0.24 -0.04 3.68 4.01 2qgvI1 PRO 45 HD3 0.15 0.40 0.39 -0.04 3.65 4.56 2qgvI1 LYS 46 H 0.04 -0.04 -0.51 -0.55 8.42 7.36 2qgvI1 LYS 46 HA 0.03 0.21 0.67 -0.75 4.32 4.47 2qgvI1 LYS 46 HB2 0.02 -0.06 0.07 -0.04 1.87 1.85 2qgvI1 LYS 46 HB3 0.02 0.08 0.01 -0.04 1.79 1.86 2qgvI1 LYS 46 HG2 0.03 0.06 0.03 -0.04 1.46 1.54 2qgvI1 LYS 46 HG3 0.04 0.06 -0.01 -0.04 1.46 1.51 2qgvI1 LYS 46 HD2 0.09 -0.06 -0.02 -0.04 1.69 1.66 2qgvI1 LYS 46 HD3 0.03 -0.05 0.05 -0.04 1.68 1.67 2qgvI1 LYS 46 HE2 0.03 0.07 0.05 -0.04 2.99 3.11 2qgvI1 LYS 46 HE3 0.05 0.09 0.08 -0.04 2.99 3.17 2qgvI1 ARG 47 H 0.01 -0.01 -0.07 -0.55 8.46 7.85 2qgvI1 ARG 47 HA 0.01 0.08 0.39 -0.75 4.34 4.06 2qgvI1 ARG 47 HB2 -0.00 -0.08 0.13 -0.04 1.90 1.91 2qgvI1 ARG 47 HB3 0.00 0.07 0.11 -0.04 1.80 1.94 2qgvI1 ARG 47 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 2qgvI1 ARG 47 HG3 0.00 0.05 0.03 -0.04 1.67 1.72 2qgvI1 ARG 47 HD2 -0.00 0.02 0.06 -0.04 3.22 3.26 2qgvI1 ARG 47 HD3 0.00 0.03 0.11 -0.04 3.22 3.31 2qgvI1 THR 48 H 0.03 0.04 -0.78 -0.55 8.28 7.02 2qgvI1 THR 48 HA 0.02 0.17 0.43 -0.75 4.39 4.26 2qgvI1 THR 48 HB 0.02 0.16 0.09 -0.04 4.32 4.55 2qgvI1 THR 48 HG23 0.04 -0.00 -0.34 -0.04 1.22 0.87 2qgvI1 PRO 49 HA 0.05 0.06 0.53 -0.51 4.44 4.56 2qgvI1 PRO 49 HB2 0.03 0.01 0.10 -0.04 2.28 2.37 2qgvI1 PRO 49 HB3 0.03 0.12 0.18 -0.04 2.02 2.30 2qgvI1 PRO 49 HG2 0.02 0.02 -0.03 -0.04 2.03 2.00 2qgvI1 PRO 49 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 2qgvI1 PRO 49 HD2 0.02 0.11 0.13 -0.04 3.68 3.89 2qgvI1 PRO 49 HD3 0.02 0.27 0.06 -0.04 3.65 3.96 2qgvI1 GLU 50 H 0.03 0.11 -0.63 -0.55 8.60 7.56 2qgvI1 GLU 50 HA 0.02 0.09 0.38 -0.75 4.29 4.03 2qgvI1 GLU 50 HB2 0.02 0.08 -0.03 -0.04 2.09 2.12 2qgvI1 GLU 50 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 2qgvI1 GLU 50 HG2 0.02 -0.07 -0.01 -0.04 2.34 2.23 2qgvI1 GLU 50 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 2qgvI1 VAL 51 H 0.05 0.40 -0.36 -0.55 8.24 7.78 2qgvI1 VAL 51 HA 0.05 0.12 0.44 -0.75 4.13 3.98 2qgvI1 VAL 51 HB 0.10 -0.02 0.01 -0.04 2.12 2.16 2qgvI1 VAL 51 HG13 0.11 0.03 0.01 -0.04 0.97 1.08 2qgvI1 VAL 51 HG23 0.09 0.07 -0.11 -0.04 0.95 0.95 2qgvI1 SER 52 H 0.06 0.22 -0.15 -0.55 8.46 8.04 2qgvI1 SER 52 HA 0.06 0.09 0.44 -0.75 4.49 4.32 2qgvI1 SER 52 HB2 0.04 0.15 0.14 -0.04 3.95 4.25 2qgvI1 SER 52 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 2qgvI1 ASP 53 H 0.03 0.23 -0.73 -0.55 8.40 7.38 2qgvI1 ASP 53 HA 0.03 0.08 0.56 -0.75 4.63 4.54 2qgvI1 ASP 53 HB2 0.02 0.22 0.05 -0.04 2.71 2.95 2qgvI1 ASP 53 HB3 0.03 -0.03 0.04 -0.04 2.70 2.69 2qgvI1 ASN 54 H 0.04 0.36 -0.24 -0.55 8.53 8.14 2qgvI1 ASN 54 HA 0.02 0.06 0.37 -0.75 4.76 4.46 2qgvI1 ASN 54 HB2 0.02 0.12 0.17 -0.04 2.88 3.14 2qgvI1 ASN 54 HB3 0.04 -0.00 -0.04 -0.04 2.79 2.74 2qgvI1 ASN 54 HD21 -0.11 0.03 -0.21 -0.04 7.03 6.70 2qgvI1 ASN 54 HD22 -0.07 -0.04 -0.05 -0.04 7.74 7.54 2qgvI1 PRO 55 HA 0.46 0.04 0.29 -0.51 4.44 4.72 2qgvI1 PRO 55 HB2 0.02 -0.03 0.03 -0.04 2.28 2.26 2qgvI1 PRO 55 HB3 -0.02 0.04 -0.00 -0.04 2.02 1.99 2qgvI1 PRO 55 HG2 0.04 0.03 0.06 -0.04 2.03 2.11 2qgvI1 PRO 55 HG3 0.15 0.01 0.00 -0.04 2.03 2.15 2qgvI1 PRO 55 HD2 0.06 0.39 -0.36 -0.04 3.68 3.73 2qgvI1 PRO 55 HD3 0.08 0.09 0.03 -0.04 3.65 3.81 2qgvI1 VAL 56 H 0.06 0.17 -0.29 -0.55 8.24 7.64 2qgvI1 VAL 56 HA 0.06 0.05 0.26 -0.75 4.13 3.75 2qgvI1 VAL 56 HB 0.05 0.14 0.10 -0.04 2.12 2.37 2qgvI1 VAL 56 HG13 0.04 -0.02 0.07 -0.04 0.97 1.02 2qgvI1 VAL 56 HG23 0.01 0.00 0.03 -0.04 0.95 0.96 2qgvI1 ILE 58 HA -0.10 -0.13 0.27 -0.75 4.18 3.47 2qgvI1 ILE 58 HB -0.10 0.09 -0.10 -0.04 1.89 1.74 2qgvI1 ILE 58 HG12 -0.18 -0.04 -0.02 -0.04 1.49 1.21 2qgvI1 ILE 58 HG13 -0.07 0.03 0.07 -0.04 1.21 1.20 2qgvI1 ILE 58 HG23 -0.38 -0.02 -0.15 -0.04 0.93 0.34 2qgvI1 ILE 58 HD13 -0.16 -0.02 -0.12 -0.04 0.88 0.54 2qgvI1 GLY 59 H 0.18 0.54 -1.71 -0.55 8.43 6.89 2qgvI1 GLY 59 HA2 0.31 -0.03 0.37 -0.51 4.01 4.15 2qgvI1 GLY 59 HA3 0.24 0.06 0.38 -0.51 4.01 4.17 2qgvI1 GLU 60 H 0.14 0.53 0.20 -0.55 8.60 8.92 2qgvI1 GLU 60 HA 0.15 0.05 0.45 -0.75 4.29 4.18 2qgvI1 GLU 60 HB2 0.33 -0.06 0.01 -0.04 2.09 2.34 2qgvI1 GLU 60 HB3 0.22 -0.04 0.01 -0.04 1.99 2.14 2qgvI1 GLU 60 HG2 0.14 0.35 0.13 -0.04 2.34 2.91 2qgvI1 GLU 60 HG3 0.13 -0.09 0.02 -0.04 2.34 2.36 2qgvI1 LEU 61 H 0.16 0.14 -0.17 -0.55 8.37 7.95 2qgvI1 LEU 61 HA 0.21 -0.01 0.25 -0.75 4.35 4.04 2qgvI1 LEU 61 HB2 0.00 -0.02 0.01 -0.04 1.64 1.59 2qgvI1 LEU 61 HB3 -0.11 0.12 0.01 -0.04 1.64 1.61 2qgvI1 LEU 61 HG -0.25 0.03 -0.22 -0.04 1.64 1.16 2qgvI1 LEU 61 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 2qgvI1 LEU 61 HD23 -0.18 0.00 -0.13 -0.04 0.89 0.55 2qgvI1 LEU 62 H -0.03 0.51 -0.38 -0.55 8.37 7.92 2qgvI1 LEU 62 HA -0.12 0.01 0.31 -0.75 4.35 3.80 2qgvI1 LEU 62 HB2 0.02 0.15 0.04 -0.04 1.64 1.81 2qgvI1 LEU 62 HB3 -0.06 -0.04 -0.03 -0.04 1.64 1.46 2qgvI1 LEU 62 HG -0.39 0.27 0.02 -0.04 1.64 1.50 2qgvI1 LEU 62 HD13 -0.30 -0.02 -0.12 -0.04 0.93 0.44 2qgvI1 LEU 62 HD23 -1.78 -0.04 -0.10 -0.04 0.89 -1.07 2qgvI1 HIS 63 H 0.30 0.51 -0.14 -0.55 8.41 8.53 2qgvI1 HIS 63 HA 0.21 0.01 0.41 -0.75 4.63 4.50 2qgvI1 HIS 63 HB2 0.14 0.03 0.18 -0.04 3.26 3.58 2qgvI1 HIS 63 HB3 0.17 0.09 0.14 -0.04 3.20 3.55 2qgvI1 HIS 63 HD2 0.10 0.01 0.05 -0.04 6.97 7.09 2qgvI1 HIS 63 HE1 0.06 -0.06 0.01 -0.04 7.75 7.72 2qgvI1 GLU 64 H 0.39 0.50 -0.53 -0.55 8.60 8.42 2qgvI1 GLU 64 HA 0.16 0.03 0.64 -0.75 4.29 4.37 2qgvI1 GLU 64 HB2 0.31 0.14 0.07 -0.04 2.09 2.56 2qgvI1 GLU 64 HB3 0.08 -0.10 0.16 -0.04 1.99 2.09 2qgvI1 GLU 64 HG2 0.41 0.19 -0.15 -0.04 2.34 2.75 2qgvI1 GLU 64 HG3 0.48 -0.10 -0.07 -0.04 2.34 2.62 2qgvI1 PHE 65 H 0.42 0.49 -0.51 -0.55 8.34 8.18 2qgvI1 PHE 65 HA 0.22 0.06 0.64 -0.75 4.62 4.78 2qgvI1 PHE 65 HB2 0.75 0.08 0.10 -0.04 3.15 4.04 2qgvI1 PHE 65 HB3 0.63 -0.13 0.18 -0.04 3.06 3.69 2qgvI1 PHE 65 HD2 0.25 0.07 -0.18 -0.04 7.28 7.38 2qgvI1 PHE 65 HE2 0.04 -0.08 -0.00 -0.04 7.38 7.29 2qgvI1 PHE 65 HZ -0.01 0.23 0.09 -0.04 7.32 7.58 2qgvI1 PRO 66 HA 0.11 0.15 0.42 -0.51 4.44 4.62 2qgvI1 PRO 66 HB2 -0.02 -0.04 0.01 -0.04 2.28 2.18 2qgvI1 PRO 66 HB3 -0.01 0.01 0.08 -0.04 2.02 2.05 2qgvI1 PRO 66 HG2 -0.04 -0.03 0.07 -0.04 2.03 1.99 2qgvI1 PRO 66 HG3 -0.06 0.16 0.12 -0.04 2.03 2.20 2qgvI1 PRO 66 HD2 0.00 0.03 0.03 -0.04 3.68 3.70 2qgvI1 PRO 66 HD3 0.05 0.16 -0.20 -0.04 3.65 3.61 2qgvI1 ASP 67 H -0.03 0.09 -0.26 -0.55 8.40 7.65 2qgvI1 ASP 67 HA -0.20 -0.03 0.29 -0.75 4.63 3.94 2qgvI1 ASP 67 HB2 -0.28 0.01 0.01 -0.04 2.71 2.41 2qgvI1 ASP 67 HB3 -0.92 0.02 -0.11 -0.04 2.70 1.65 2qgvI1 TYR 68 H -0.08 0.35 -0.52 -0.55 8.29 7.49 2qgvI1 TYR 68 HA -0.33 0.08 0.93 -0.75 4.56 4.49 2qgvI1 TYR 68 HB2 -1.92 0.06 0.02 -0.04 3.06 1.18 2qgvI1 TYR 68 HB3 -1.00 -0.08 0.03 -0.04 2.98 1.88 2qgvI1 TYR 68 HD2 -0.26 0.11 0.02 -0.04 7.15 6.98 2qgvI1 TYR 68 HE2 0.08 0.00 -0.02 -0.04 6.85 6.87 2qgvI1 THR 69 H -0.15 0.09 0.11 -0.55 8.28 7.78 2qgvI1 THR 69 HA 0.01 0.16 0.57 -0.75 4.39 4.37 2qgvI1 THR 69 HB -0.04 -0.01 0.12 -0.04 4.32 4.35 2qgvI1 THR 69 HG23 -0.07 -0.01 0.13 -0.04 1.22 1.23 2qgvI1 TRP 70 H 0.11 0.51 -0.36 -0.55 7.97 7.68 2qgvI1 TRP 70 HA 0.04 0.03 0.13 -0.75 4.62 4.07 2qgvI1 TRP 70 HB2 0.08 0.02 0.06 -0.04 3.23 3.35 2qgvI1 TRP 70 HB3 0.03 -0.04 -0.13 -0.04 3.23 3.04 2qgvI1 TRP 70 HD1 0.14 0.10 0.01 -0.04 7.22 7.43 2qgvI1 TRP 70 HE1 0.18 0.03 0.07 -0.04 10.20 10.45 2qgvI1 TRP 70 HE3 -0.01 -0.01 -0.31 -0.04 7.59 7.22 2qgvI1 TRP 70 HZ2 -0.56 -0.00 -0.06 -0.04 7.44 6.77 2qgvI1 TRP 70 HZ3 -0.09 0.19 0.04 -0.04 7.13 7.23 2qgvI1 TRP 70 HH2 -0.38 -0.04 -0.10 -0.04 7.19 6.62 2qgvI1 GLN 71 H 0.36 0.34 0.45 -0.55 8.47 9.08 2qgvI1 GLN 71 HA 0.22 0.10 0.84 -0.75 4.36 4.76 2qgvI1 GLN 71 HB2 0.07 0.19 0.20 -0.04 2.15 2.57 2qgvI1 GLN 71 HB3 0.24 -0.08 0.04 -0.04 2.02 2.19 2qgvI1 GLN 71 HG2 0.20 -0.04 0.11 -0.04 2.40 2.63 2qgvI1 GLN 71 HG3 0.08 0.04 0.05 -0.04 2.39 2.52 2qgvI1 GLN 71 HE21 0.36 -0.05 -0.04 -0.04 6.97 7.20 2qgvI1 GLN 71 HE22 0.34 0.00 -0.00 -0.04 7.69 7.99 2qgvI1 VAL 72 H 0.12 0.18 0.13 -0.55 8.24 8.12 2qgvI1 VAL 72 HA -0.16 0.23 1.10 -0.75 4.13 4.54 2qgvI1 VAL 72 HB -1.10 -0.08 0.08 -0.04 2.12 0.98 2qgvI1 VAL 72 HG13 -1.78 0.01 -0.19 -0.04 0.97 -1.03 2qgvI1 VAL 72 HG23 -0.52 0.02 -0.12 -0.04 0.95 0.29 2qgvI1 ALA 73 H -0.36 0.81 0.48 -0.55 8.40 8.78 2qgvI1 ALA 73 HA -0.53 0.30 1.00 -0.75 4.34 4.36 2qgvI1 ALA 73 HB3 -1.75 -0.02 0.00 -0.04 1.41 -0.40 2qgvI1 ILE 74 H -0.29 0.73 0.22 -0.55 8.25 8.37 2qgvI1 ILE 74 HA -0.16 0.16 0.99 -0.75 4.18 4.41 2qgvI1 ILE 74 HB -0.15 -0.04 -0.11 -0.04 1.89 1.54 2qgvI1 ILE 74 HG12 -0.23 0.07 -0.56 -0.04 1.49 0.73 2qgvI1 ILE 74 HG13 -0.36 -0.21 -0.20 -0.04 1.21 0.40 2qgvI1 ILE 74 HG23 0.04 0.02 -0.25 -0.04 0.93 0.70 2qgvI1 ILE 74 HD13 -1.14 0.02 -0.17 -0.04 0.88 -0.45 2qgvI1 ALA 75 H 0.07 0.41 0.19 -0.55 8.40 8.52 2qgvI1 ALA 75 HA 0.19 0.14 1.03 -0.75 4.34 4.95 2qgvI1 ALA 75 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 2qgvI1 ASP 76 H 0.19 0.11 0.15 -0.55 8.40 8.31 2qgvI1 ASP 76 HA 0.43 0.23 0.55 -0.75 4.63 5.09 2qgvI1 ASP 76 HB2 -0.14 -0.03 0.13 -0.04 2.71 2.63 2qgvI1 ASP 76 HB3 -0.76 0.14 0.08 -0.04 2.70 2.12 2qgvI1 LEU 77 H -0.16 0.17 0.10 -0.55 8.37 7.92 2qgvI1 LEU 77 HA -0.07 0.23 0.28 -0.75 4.35 4.04 2qgvI1 LEU 77 HB2 -0.25 -0.06 0.10 -0.04 1.64 1.38 2qgvI1 LEU 77 HB3 -0.22 0.04 0.00 -0.04 1.64 1.43 2qgvI1 LEU 77 HG -1.47 -0.01 0.07 -0.04 1.64 0.18 2qgvI1 LEU 77 HD13 -0.52 -0.00 0.00 -0.04 0.93 0.37 2qgvI1 LEU 77 HD23 -0.63 0.01 -0.21 -0.04 0.89 0.02 2qgvI1 GLU 78 H -0.08 0.07 -0.14 -0.55 8.60 7.91 2qgvI1 GLU 78 HA -0.03 0.14 0.50 -0.75 4.29 4.15 2qgvI1 GLU 78 HB2 -0.04 -0.05 0.11 -0.04 2.09 2.07 2qgvI1 GLU 78 HB3 -0.02 0.04 0.00 -0.04 1.99 1.97 2qgvI1 GLU 78 HG2 -0.04 0.05 0.03 -0.04 2.34 2.34 2qgvI1 GLU 78 HG3 -0.04 0.05 0.03 -0.04 2.34 2.34 2qgvI1 GLN 79 H 0.00 0.09 -0.05 -0.55 8.47 7.97 2qgvI1 GLN 79 HA 0.03 -0.01 0.51 -0.75 4.36 4.14 2qgvI1 GLN 79 HB2 0.03 -0.06 0.20 -0.04 2.15 2.28 2qgvI1 GLN 79 HB3 0.04 0.18 0.09 -0.04 2.02 2.30 2qgvI1 GLN 79 HG2 0.03 0.12 0.18 -0.04 2.40 2.68 2qgvI1 GLN 79 HG3 0.03 -0.21 0.26 -0.04 2.39 2.43 2qgvI1 GLN 79 HE21 -0.00 0.07 -0.03 -0.04 6.97 6.97 2qgvI1 GLN 79 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.66 2qgvI1 SER 80 H 0.06 0.57 -0.38 -0.55 8.46 8.16 2qgvI1 SER 80 HA 0.05 0.06 0.39 -0.75 4.49 4.23 2qgvI1 SER 80 HB2 0.14 0.13 -0.01 -0.04 3.95 4.17 2qgvI1 SER 80 HB3 0.28 0.03 -0.01 -0.04 3.93 4.19 2qgvI1 GLU 81 H 0.09 0.32 -0.25 -0.55 8.60 8.21 2qgvI1 GLU 81 HA 0.09 0.11 0.47 -0.75 4.29 4.20 2qgvI1 GLU 81 HB2 0.02 0.09 0.17 -0.04 2.09 2.33 2qgvI1 GLU 81 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 2qgvI1 GLU 81 HG2 -0.08 -0.01 0.02 -0.04 2.34 2.24 2qgvI1 GLU 81 HG3 0.02 0.19 0.13 -0.04 2.34 2.64 2qgvI1 ALA 82 H 0.04 0.29 -0.07 -0.55 8.40 8.12 2qgvI1 ALA 82 HA 0.03 0.07 0.38 -0.75 4.34 4.07 2qgvI1 ALA 82 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 2qgvI1 ILE 83 H 0.06 0.55 -0.14 -0.55 8.25 8.17 2qgvI1 ILE 83 HA 0.15 0.02 0.39 -0.75 4.18 3.98 2qgvI1 ILE 83 HB 0.03 0.08 0.05 -0.04 1.89 2.01 2qgvI1 ILE 83 HG12 0.09 -0.04 -0.03 -0.04 1.49 1.46 2qgvI1 ILE 83 HG13 0.05 -0.03 0.03 -0.04 1.21 1.22 2qgvI1 ILE 83 HG23 0.03 0.01 -0.21 -0.04 0.93 0.72 2qgvI1 ILE 83 HD13 -0.01 -0.00 -0.23 -0.04 0.88 0.59 2qgvI1 GLY 84 H 0.11 0.48 -0.25 -0.55 8.43 8.22 2qgvI1 GLY 84 HA2 0.06 -0.03 0.28 -0.51 4.01 3.81 2qgvI1 GLY 84 HA3 0.15 0.18 0.30 -0.51 4.01 4.14 2qgvI1 ASP 85 H -0.02 0.58 -0.29 -0.55 8.40 8.13 2qgvI1 ASP 85 HA -0.29 0.01 0.35 -0.75 4.63 3.94 2qgvI1 ASP 85 HB2 0.02 0.08 0.08 -0.04 2.71 2.84 2qgvI1 ASP 85 HB3 0.07 -0.06 0.04 -0.04 2.70 2.71 2qgvI1 ARG 86 H 0.03 0.42 -0.36 -0.55 8.46 8.00 2qgvI1 ARG 86 HA -0.10 0.05 0.54 -0.75 4.34 4.06 2qgvI1 ARG 86 HB2 -0.05 -0.04 0.10 -0.04 1.90 1.87 2qgvI1 ARG 86 HB3 0.03 0.17 0.14 -0.04 1.80 2.09 2qgvI1 ARG 86 HG2 -0.85 0.03 -0.02 -0.04 1.67 0.79 2qgvI1 ARG 86 HG3 -0.25 -0.03 0.09 -0.04 1.67 1.44 2qgvI1 ARG 86 HD2 -0.06 -0.05 -0.00 -0.04 3.22 3.06 2qgvI1 ARG 86 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 2qgvI1 PHE 87 H 0.10 0.36 -0.41 -0.55 8.34 7.83 2qgvI1 PHE 87 HA -0.03 0.21 0.87 -0.75 4.62 4.92 2qgvI1 PHE 87 HB2 -0.11 0.01 -0.02 -0.04 3.15 2.99 2qgvI1 PHE 87 HB3 -0.15 -0.03 0.11 -0.04 3.06 2.95 2qgvI1 PHE 87 HD2 -0.61 0.15 -0.07 -0.04 7.28 6.72 2qgvI1 PHE 87 HE2 -0.17 -0.05 -0.05 -0.04 7.38 7.06 2qgvI1 PHE 87 HZ 0.04 -0.04 -0.08 -0.04 7.32 7.20 2qgvI1 GLY 88 H 0.01 0.24 -0.21 -0.55 8.43 7.93 2qgvI1 GLY 88 HA2 0.21 0.00 0.25 -0.51 4.01 3.96 2qgvI1 GLY 88 HA3 0.20 0.03 0.32 -0.51 4.01 4.05 2qgvI1 ALA 89 H -0.08 0.32 -0.44 -0.55 8.40 7.66 2qgvI1 ALA 89 HA 0.08 0.10 0.50 -0.75 4.34 4.26 2qgvI1 ALA 89 HB3 0.07 -0.01 -0.00 -0.04 1.41 1.43 2qgvI1 PHE 90 H 0.22 0.40 0.10 -0.55 8.34 8.51 2qgvI1 PHE 90 HA -0.04 0.17 0.74 -0.75 4.62 4.73 2qgvI1 PHE 90 HB2 0.03 0.06 0.05 -0.04 3.15 3.25 2qgvI1 PHE 90 HB3 -0.02 -0.04 0.15 -0.04 3.06 3.10 2qgvI1 PHE 90 HD2 -0.00 0.11 -0.07 -0.04 7.28 7.27 2qgvI1 PHE 90 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 2qgvI1 PHE 90 HZ 0.02 0.02 -0.02 -0.04 7.32 7.29 2qgvI1 ARG 91 H 0.24 0.15 -0.55 -0.55 8.46 7.75 2qgvI1 ARG 91 HA 0.11 0.11 0.67 -0.75 4.34 4.47 2qgvI1 ARG 91 HB2 0.11 0.06 -0.13 -0.04 1.90 1.89 2qgvI1 ARG 91 HB3 0.13 -0.04 -0.04 -0.04 1.80 1.81 2qgvI1 ARG 91 HG2 0.08 0.02 -0.13 -0.04 1.67 1.60 2qgvI1 ARG 91 HG3 0.09 0.00 -0.20 -0.04 1.67 1.52 2qgvI1 ARG 91 HD2 0.06 0.00 -0.04 -0.04 3.22 3.21 2qgvI1 ARG 91 HD3 0.05 -0.02 -0.09 -0.04 3.22 3.11 2qgvI1 PHE 92 H 0.20 0.11 -0.08 -0.55 8.34 8.02 2qgvI1 PHE 92 HA -0.01 0.13 0.36 -0.75 4.62 4.35 2qgvI1 PHE 92 HB2 0.01 -0.04 -0.07 -0.04 3.15 3.00 2qgvI1 PHE 92 HB3 0.00 -0.02 -0.15 -0.04 3.06 2.85 2qgvI1 PHE 92 HD2 -0.01 -0.12 -0.73 -0.04 7.28 6.37 2qgvI1 PHE 92 HE2 -0.06 0.14 -0.19 -0.04 7.38 7.23 2qgvI1 PHE 92 HZ -0.07 0.16 -0.08 -0.04 7.32 7.29 2qgvI1 PRO 93 HA -0.09 0.15 0.47 -0.51 4.44 4.46 2qgvI1 PRO 93 HB2 -0.04 0.08 -0.00 -0.04 2.28 2.28 2qgvI1 PRO 93 HB3 -0.03 0.09 0.17 -0.04 2.02 2.21 2qgvI1 PRO 93 HG2 0.01 0.20 0.04 -0.04 2.03 2.24 2qgvI1 PRO 93 HG3 0.05 -0.14 0.09 -0.04 2.03 1.98 2qgvI1 PRO 93 HD2 0.01 0.02 0.14 -0.04 3.68 3.81 2qgvI1 PRO 93 HD3 0.06 0.09 0.32 -0.04 3.65 4.07 2qgvI1 ALA 94 H -0.34 0.36 0.37 -0.55 8.40 8.24 2qgvI1 ALA 94 HA -0.08 0.40 1.15 -0.75 4.34 5.05 2qgvI1 ALA 94 HB3 -0.14 0.01 -0.12 -0.04 1.41 1.13 2qgvI1 THR 95 H -0.11 0.50 0.22 -0.55 8.28 8.33 2qgvI1 THR 95 HA -0.20 0.25 1.10 -0.75 4.39 4.78 2qgvI1 THR 95 HB -0.18 -0.12 0.14 -0.04 4.32 4.13 2qgvI1 THR 95 HG23 -0.26 0.02 -0.14 -0.04 1.22 0.80 2qgvI1 LEU 96 H -0.20 0.59 0.29 -0.55 8.37 8.51 2qgvI1 LEU 96 HA -0.16 0.15 0.79 -0.75 4.35 4.37 2qgvI1 LEU 96 HB2 -0.14 -0.10 0.15 -0.04 1.64 1.52 2qgvI1 LEU 96 HB3 -0.59 0.06 0.01 -0.04 1.64 1.08 2qgvI1 LEU 96 HG -0.27 0.02 -0.04 -0.04 1.64 1.31 2qgvI1 LEU 96 HD13 -0.84 -0.01 -0.11 -0.04 0.93 -0.07 2qgvI1 LEU 96 HD23 -0.25 0.00 -0.13 -0.04 0.89 0.46 2qgvI1 VAL 97 H -0.22 0.76 0.41 -0.55 8.24 8.64 2qgvI1 VAL 97 HA -0.14 0.24 1.23 -0.75 4.13 4.71 2qgvI1 VAL 97 HB -0.19 -0.03 -0.09 -0.04 2.12 1.77 2qgvI1 VAL 97 HG13 -0.05 0.00 -0.15 -0.04 0.97 0.73 2qgvI1 VAL 97 HG23 -0.22 0.02 -0.23 -0.04 0.95 0.47 2qgvI1 PHE 98 H 0.28 0.62 0.34 -0.55 8.34 9.03 2qgvI1 PHE 98 HA 0.12 0.26 1.05 -0.75 4.62 5.29 2qgvI1 PHE 98 HB2 0.13 0.10 0.06 -0.04 3.15 3.39 2qgvI1 PHE 98 HB3 0.07 -0.04 -0.07 -0.04 3.06 2.98 2qgvI1 PHE 98 HD2 0.16 0.05 -0.39 -0.04 7.28 7.06 2qgvI1 PHE 98 HE2 0.01 -0.05 -0.14 -0.04 7.38 7.16 2qgvI1 PHE 98 HZ -0.64 -0.04 -0.12 -0.04 7.32 6.48 2qgvI1 THR 99 H 0.16 0.60 0.34 -0.55 8.28 8.83 2qgvI1 THR 99 HA -0.05 0.11 0.94 -0.75 4.39 4.64 2qgvI1 THR 99 HB -0.00 0.03 0.04 -0.04 4.32 4.35 2qgvI1 THR 99 HG23 0.10 0.00 -0.09 -0.04 1.22 1.19 2qgvI1 GLY 100 H -0.00 0.12 0.07 -0.55 8.43 8.07 2qgvI1 GLY 100 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.78 2qgvI1 GLY 100 HA3 0.02 0.03 0.37 -0.51 4.01 3.92 2qgvI1 GLY 101 H 0.02 0.56 -0.15 -0.55 8.43 8.31 2qgvI1 GLY 101 HA2 -0.00 0.03 0.23 -0.51 4.01 3.75 2qgvI1 GLY 101 HA3 -0.00 -0.01 0.35 -0.51 4.01 3.84 2qgvI1 ASN 102 H 0.17 0.22 -0.13 -0.55 8.53 8.24 2qgvI1 ASN 102 HA 0.21 0.08 0.91 -0.75 4.76 5.21 2qgvI1 ASN 102 HB2 0.08 0.21 0.02 -0.04 2.88 3.15 2qgvI1 ASN 102 HB3 0.09 -0.02 -0.11 -0.04 2.79 2.71 2qgvI1 ASN 102 HD21 0.04 -0.08 -0.03 -0.04 7.03 6.92 2qgvI1 ASN 102 HD22 0.04 -0.02 -0.05 -0.04 7.74 7.67 2qgvI1 TYR 103 H 0.40 0.13 0.13 -0.55 8.29 8.39 2qgvI1 TYR 103 HA -0.22 0.20 0.67 -0.75 4.56 4.45 2qgvI1 TYR 103 HB2 0.50 -0.02 0.12 -0.04 3.06 3.62 2qgvI1 TYR 103 HB3 0.19 -0.01 0.23 -0.04 2.98 3.34 2qgvI1 TYR 103 HD2 -0.38 0.11 0.09 -0.04 7.15 6.94 2qgvI1 TYR 103 HE2 -0.11 0.10 0.03 -0.04 6.85 6.83 2qgvI1 ARG 104 H -0.18 0.53 0.38 -0.55 8.46 8.64 2qgvI1 ARG 104 HA -0.18 0.13 0.71 -0.75 4.34 4.24 2qgvI1 ARG 104 HB2 -0.14 -0.07 -0.14 -0.04 1.90 1.51 2qgvI1 ARG 104 HB3 -0.11 0.22 0.09 -0.04 1.80 1.95 2qgvI1 ARG 104 HG2 -0.02 0.10 0.02 -0.04 1.67 1.74 2qgvI1 ARG 104 HG3 -0.04 -0.07 -0.13 -0.04 1.67 1.39 2qgvI1 ARG 104 HD2 -0.03 0.06 -0.01 -0.04 3.22 3.20 2qgvI1 ARG 104 HD3 -0.02 -0.03 -0.20 -0.04 3.22 2.94 2qgvI1 GLY 105 H -1.16 0.09 -0.10 -0.55 8.43 6.72 2qgvI1 GLY 105 HA2 -0.71 0.01 0.27 -0.51 4.01 3.08 2qgvI1 GLY 105 HA3 -0.32 0.24 0.95 -0.51 4.01 4.37 2qgvI1 VAL 106 H -0.10 0.22 0.17 -0.55 8.24 7.98 2qgvI1 VAL 106 HA -0.09 0.29 1.04 -0.75 4.13 4.62 2qgvI1 VAL 106 HB 0.09 -0.01 -0.20 -0.04 2.12 1.97 2qgvI1 VAL 106 HG13 0.07 -0.01 -0.02 -0.04 0.97 0.96 2qgvI1 VAL 106 HG23 -0.05 -0.00 -0.45 -0.04 0.95 0.41 2qgvI1 LEU 107 H -0.11 0.57 0.29 -0.55 8.37 8.57 2qgvI1 LEU 107 HA -0.02 0.11 0.76 -0.75 4.35 4.44 2qgvI1 LEU 107 HB2 -0.10 -0.05 0.21 -0.04 1.64 1.65 2qgvI1 LEU 107 HB3 -0.01 0.06 -0.00 -0.04 1.64 1.64 2qgvI1 LEU 107 HG -0.14 -0.03 -0.06 -0.04 1.64 1.36 2qgvI1 LEU 107 HD13 -0.18 0.01 -0.07 -0.04 0.93 0.64 2qgvI1 LEU 107 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.76 2qgvI1 ASN 108 H 0.07 0.21 0.22 -0.55 8.53 8.48 2qgvI1 ASN 108 HA 0.00 0.27 1.25 -0.75 4.76 5.53 2qgvI1 ASN 108 HB2 0.08 0.20 0.06 -0.04 2.88 3.18 2qgvI1 ASN 108 HB3 0.06 -0.10 -0.04 -0.04 2.79 2.66 2qgvI1 ASN 108 HD21 0.06 -0.03 0.08 -0.04 7.03 7.09 2qgvI1 ASN 108 HD22 0.05 0.11 0.13 -0.04 7.74 7.99 2qgvI1 GLY 109 H -0.02 0.64 0.19 -0.55 8.43 8.70 2qgvI1 GLY 109 HA2 -0.08 -0.02 0.25 -0.51 4.01 3.66 2qgvI1 GLY 109 HA3 -0.15 0.09 0.57 -0.51 4.01 4.00 2qgvI1 ILE 110 H -0.22 0.12 0.11 -0.55 8.25 7.72 2qgvI1 ILE 110 HA -0.22 0.22 0.87 -0.75 4.18 4.29 2qgvI1 ILE 110 HB -0.06 0.07 -0.03 -0.04 1.89 1.83 2qgvI1 ILE 110 HG12 -0.03 -0.02 -0.40 -0.04 1.49 1.00 2qgvI1 ILE 110 HG13 -0.02 0.08 -0.04 -0.04 1.21 1.19 2qgvI1 ILE 110 HG23 -0.06 -0.03 0.10 -0.04 0.93 0.90 2qgvI1 ILE 110 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 2qgvI1 HIS 111 H -0.06 0.26 0.09 -0.55 8.41 8.15 2qgvI1 HIS 111 HA 0.02 0.19 0.86 -0.75 4.63 4.95 2qgvI1 HIS 111 HB2 -0.02 0.00 -0.14 -0.04 3.26 3.07 2qgvI1 HIS 111 HB3 -0.00 -0.04 0.06 -0.04 3.20 3.17 2qgvI1 HIS 111 HD2 0.00 -0.03 -0.14 -0.04 6.97 6.75 2qgvI1 HIS 111 HE1 -0.03 0.02 -0.20 -0.04 7.75 7.49 2qgvI1 PRO 112 HA 0.13 0.11 0.48 -0.51 4.44 4.65 2qgvI1 PRO 112 HB2 0.10 -0.16 0.08 -0.04 2.28 2.25 2qgvI1 PRO 112 HB3 0.11 0.06 0.13 -0.04 2.02 2.28 2qgvI1 PRO 112 HG2 0.07 0.06 0.09 -0.04 2.03 2.21 2qgvI1 PRO 112 HG3 0.08 0.09 0.07 -0.04 2.03 2.23 2qgvI1 PRO 112 HD2 0.11 0.07 0.19 -0.04 3.68 4.01 2qgvI1 PRO 112 HD3 0.11 0.21 0.20 -0.04 3.65 4.13 2qgvI1 TRP 113 H 0.31 0.17 0.17 -0.55 7.97 8.06 2qgvI1 TRP 113 HA 0.05 0.14 0.32 -0.75 4.62 4.37 2qgvI1 TRP 113 HB2 0.03 0.04 0.13 -0.04 3.23 3.40 2qgvI1 TRP 113 HB3 0.03 -0.05 0.07 -0.04 3.23 3.24 2qgvI1 TRP 113 HD1 0.04 0.02 -0.01 -0.04 7.22 7.23 2qgvI1 TRP 113 HE1 0.07 0.04 -0.10 -0.04 10.20 10.16 2qgvI1 TRP 113 HE3 0.03 -0.08 -0.22 -0.04 7.59 7.27 2qgvI1 TRP 113 HZ2 0.06 0.07 -0.05 -0.04 7.44 7.48 2qgvI1 TRP 113 HZ3 0.03 -0.02 -0.06 -0.04 7.13 7.04 2qgvI1 TRP 113 HH2 0.03 0.03 -0.03 -0.04 7.19 7.17 2qgvI1 ALA 114 H 0.24 -0.00 -0.36 -0.55 8.40 7.73 2qgvI1 ALA 114 HA -0.17 0.13 0.39 -0.75 4.34 3.93 2qgvI1 ALA 114 HB3 0.10 -0.01 0.04 -0.04 1.41 1.51 2qgvI1 GLU 115 H -0.01 0.06 -0.07 -0.55 8.60 8.03 2qgvI1 GLU 115 HA -0.09 0.05 0.35 -0.75 4.29 3.85 2qgvI1 GLU 115 HB2 -0.01 -0.08 0.11 -0.04 2.09 2.08 2qgvI1 GLU 115 HB3 -0.09 0.08 -0.10 -0.04 1.99 1.83 2qgvI1 GLU 115 HG2 -0.05 -0.03 0.02 -0.04 2.34 2.24 2qgvI1 GLU 115 HG3 -0.06 0.01 0.00 -0.04 2.34 2.25 2qgvI1 LEU 116 H -0.08 0.55 -0.43 -0.55 8.37 7.85 2qgvI1 LEU 116 HA -0.07 0.01 0.26 -0.75 4.35 3.79 2qgvI1 LEU 116 HB2 -0.02 0.12 -0.15 -0.04 1.64 1.55 2qgvI1 LEU 116 HB3 -0.24 0.05 0.03 -0.04 1.64 1.44 2qgvI1 LEU 116 HG 0.07 -0.01 -0.08 -0.04 1.64 1.58 2qgvI1 LEU 116 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 2qgvI1 LEU 116 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.77 2qgvI1 ILE 117 H -0.47 0.44 -0.11 -0.55 8.25 7.57 2qgvI1 ILE 117 HA -0.09 0.05 0.34 -0.75 4.18 3.73 2qgvI1 ILE 117 HB -0.67 -0.05 0.11 -0.04 1.89 1.25 2qgvI1 ILE 117 HG12 -0.04 -0.01 -0.09 -0.04 1.49 1.31 2qgvI1 ILE 117 HG13 0.32 0.05 0.10 -0.04 1.21 1.64 2qgvI1 ILE 117 HG23 -0.57 0.04 0.06 -0.04 0.93 0.42 2qgvI1 ILE 117 HD13 -0.15 -0.01 0.03 -0.04 0.88 0.70 2qgvI1 ASN 118 H -0.17 0.22 -0.41 -0.55 8.53 7.62 2qgvI1 ASN 118 HA -0.04 0.02 0.42 -0.75 4.76 4.40 2qgvI1 ASN 118 HB2 -0.09 -0.03 0.05 -0.04 2.88 2.77 2qgvI1 ASN 118 HB3 -0.10 0.10 0.15 -0.04 2.79 2.90 2qgvI1 ASN 118 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 2qgvI1 ASN 118 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.62 2qgvI1 LEU 119 H -0.13 0.60 -0.13 -0.55 8.37 8.16 2qgvI1 LEU 119 HA -0.10 -0.02 0.22 -0.75 4.35 3.70 2qgvI1 LEU 119 HB2 -0.14 0.22 0.15 -0.04 1.64 1.82 2qgvI1 LEU 119 HB3 -0.13 -0.08 0.09 -0.04 1.64 1.47 2qgvI1 LEU 119 HG -0.21 0.36 0.05 -0.04 1.64 1.79 2qgvI1 LEU 119 HD13 -0.49 -0.04 -0.06 -0.04 0.93 0.30 2qgvI1 LEU 119 HD23 -0.17 -0.04 -0.03 -0.04 0.89 0.60 2qgvI1 ARG 121 HA 0.34 -0.08 0.25 -0.75 4.34 4.09 2qgvI1 ARG 121 HB2 0.15 0.09 0.12 -0.04 1.90 2.22 2qgvI1 ARG 121 HB3 0.05 0.03 0.03 -0.04 1.80 1.87 2qgvI1 ARG 121 HG2 0.03 -0.06 -0.00 -0.04 1.67 1.60 2qgvI1 ARG 121 HG3 0.07 -0.05 0.05 -0.04 1.67 1.70 2qgvI1 ARG 121 HD2 0.03 -0.05 0.03 -0.04 3.22 3.19 2qgvI1 ARG 121 HD3 0.17 0.01 0.06 -0.04 3.22 3.42 2qgvI1 GLY 122 H -0.01 0.39 -2.71 -0.55 8.43 5.55 2qgvI1 GLY 122 HA2 0.00 0.05 0.77 -0.51 4.01 4.32 2qgvI1 GLY 122 HA3 -0.02 0.02 0.27 -0.51 4.01 3.76 2qgvI1 LEU 123 H -0.05 0.19 0.39 -0.55 8.37 8.35 2qgvI1 LEU 123 HA -0.07 0.18 0.84 -0.75 4.35 4.54 2qgvI1 LEU 123 HB2 -0.13 0.01 0.03 -0.04 1.64 1.51 2qgvI1 LEU 123 HB3 -0.12 -0.03 -0.16 -0.04 1.64 1.28 2qgvI1 LEU 123 HG -0.11 0.11 -0.02 -0.04 1.64 1.59 2qgvI1 LEU 123 HD13 -0.15 -0.04 -0.23 -0.04 0.93 0.47 2qgvI1 LEU 123 HD23 -0.14 0.05 0.06 -0.04 0.89 0.82 2qgvI1 VAL 124 H -0.04 0.13 -0.09 -0.55 8.24 7.69 2qgvI1 VAL 124 HA -0.03 0.17 0.59 -0.75 4.13 4.11 2qgvI1 VAL 124 HB -0.14 -0.01 0.10 -0.04 2.12 2.03 2qgvI1 VAL 124 HG13 -0.13 -0.00 -0.13 -0.04 0.97 0.67 2qgvI1 VAL 124 HG23 0.10 0.01 -0.14 -0.04 0.95 0.88 2qgvI1 GLU 125 H 0.02 0.11 -0.86 -0.55 8.60 7.33 2qgvI1 GLU 125 HA 0.08 0.10 0.34 -0.75 4.29 4.06 2qgvI1 GLU 125 HB2 0.05 0.48 0.07 -0.04 2.09 2.65 2qgvI1 GLU 125 HB3 0.02 0.01 -0.00 -0.04 1.99 1.97 2qgvI1 GLU 125 HG2 0.03 -0.04 0.05 -0.04 2.34 2.33 2qgvI1 GLU 125 HG3 0.03 -0.09 0.03 -0.04 2.34 2.27