============================================================================= 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 2 0.900 12.161 19.801 16.164 -99.200 -91.000 TYR 5 0.840 -2.678 18.535 17.580 -99.200 -91.000 HIS 8 0.900 -11.707 22.386 13.489 -99.200 -91.000 TRP 22 1.040 -22.459 20.914 9.835 -99.200 -91.000 TRP6 22 1.020 -22.938 22.331 11.678 -99.200 -91.000 TRP 40 1.040 4.618 25.796 7.224 -99.200 -91.000 TRP6 40 1.020 2.679 24.476 7.565 -99.200 -91.000 HIS 60 0.900 -8.505 14.523 1.776 -99.200 -91.000 HIS 75 0.900 -12.490 10.734 20.375 -99.200 -91.000 PHE 84 1.000 -27.519 25.090 22.667 -99.200 -91.000 PHE 90 1.000 -17.431 24.793 25.026 -99.200 -91.000 TRP 96 1.040 -16.046 21.782 37.123 -99.200 -91.000 TRP6 96 1.020 -15.808 19.431 36.970 -99.200 -91.000 PHE 97 1.000 -11.723 18.503 29.193 -99.200 -91.000 PHE 98 1.000 -8.635 22.448 28.831 -99.200 -91.000 HIS 100 0.900 -12.563 21.070 39.379 -99.200 -91.000 PHE 105 1.000 -19.655 20.431 33.184 -99.200 -91.000 TRP 108 1.040 -18.953 17.403 28.492 -99.200 -91.000 TRP6 108 1.020 -17.979 19.553 28.442 -99.200 -91.000 HIS 129 0.900 7.851 10.011 11.381 -99.200 -91.000 PHE 137 1.000 0.990 13.376 14.890 -99.200 -91.000 HIS 140 0.900 -10.924 17.581 16.191 -99.200 -91.000 HIS 150 0.900 3.012 13.517 27.480 -99.200 -91.000 PHE 168 1.000 1.551 21.645 19.849 -99.200 -91.000 PHE 170 1.000 4.861 16.882 18.626 -99.200 -91.000 PHE 175 1.000 4.665 12.342 22.237 -99.200 -91.000 TRP 183 1.040 -1.812 26.439 20.932 -99.200 -91.000 TRP6 183 1.020 -2.355 24.583 19.567 -99.200 -91.000 TRP 188 1.040 5.410 28.319 12.106 -99.200 -91.000 TRP6 188 1.020 6.242 26.177 11.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qniA1 GLY 21 HA2 0.09 -0.03 -0.02 -0.51 4.01 3.53 2qniA1 GLY 21 HA3 0.12 -0.04 -0.44 -0.51 4.01 3.14 2qniA1 HIS 23 HA -0.12 -0.16 0.49 -0.75 4.63 4.09 2qniA1 HIS 23 HB2 -0.00 0.00 0.04 -0.04 3.26 3.26 2qniA1 HIS 23 HB3 -0.06 0.03 -0.09 -0.04 3.20 3.04 2qniA1 HIS 23 HD2 0.02 0.03 0.06 -0.04 6.97 7.03 2qniA1 HIS 23 HE1 0.05 0.02 -0.06 -0.04 7.75 7.71 2qniA1 ALA 24 H -0.54 0.58 0.37 -0.55 8.40 8.27 2qniA1 ALA 24 HA -0.20 0.35 1.01 -0.75 4.34 4.74 2qniA1 ALA 24 HB3 -0.59 -0.02 -0.01 -0.04 1.41 0.75 2qniA1 LEU 25 H -0.13 0.48 0.41 -0.55 8.37 8.58 2qniA1 LEU 25 HA -0.27 0.28 1.16 -0.75 4.35 4.77 2qniA1 LEU 25 HB2 -0.13 -0.06 0.10 -0.04 1.64 1.51 2qniA1 LEU 25 HB3 -0.36 -0.00 -0.00 -0.04 1.64 1.23 2qniA1 LEU 25 HG -0.07 0.07 -0.11 -0.04 1.64 1.49 2qniA1 LEU 25 HD13 -0.14 -0.00 -0.14 -0.04 0.93 0.61 2qniA1 LEU 25 HD23 -0.42 0.00 -0.15 -0.04 0.89 0.28 2qniA1 TYR 26 H -0.42 0.65 0.34 -0.55 8.29 8.31 2qniA1 TYR 26 HA -0.01 0.19 0.93 -0.75 4.56 4.91 2qniA1 TYR 26 HB2 -0.40 0.03 -0.05 -0.04 3.06 2.60 2qniA1 TYR 26 HB3 -1.38 -0.04 0.10 -0.04 2.98 1.62 2qniA1 TYR 26 HD2 0.05 0.02 -0.26 -0.04 7.15 6.93 2qniA1 TYR 26 HE2 0.15 -0.00 -0.22 -0.04 6.85 6.73 2qniA1 ILE 27 H -0.43 0.69 0.28 -0.55 8.25 8.24 2qniA1 ILE 27 HA 0.04 0.30 1.01 -0.75 4.18 4.78 2qniA1 ILE 27 HB -0.07 -0.02 0.04 -0.04 1.89 1.80 2qniA1 ILE 27 HG12 -0.16 0.01 -0.24 -0.04 1.49 1.06 2qniA1 ILE 27 HG13 -0.14 -0.12 -0.43 -0.04 1.21 0.48 2qniA1 ILE 27 HG23 0.06 0.02 -0.25 -0.04 0.93 0.72 2qniA1 ILE 27 HD13 0.13 0.01 -0.18 -0.04 0.88 0.81 2qniA1 THR 28 H 0.14 0.76 0.28 -0.55 8.28 8.92 2qniA1 THR 28 HA -0.05 0.09 0.67 -0.75 4.39 4.35 2qniA1 THR 28 HB -0.20 -0.05 0.12 -0.04 4.32 4.16 2qniA1 THR 28 HG23 0.09 0.03 -0.23 -0.04 1.22 1.07 2qniA1 HIS 29 H -0.09 0.45 0.33 -0.55 8.41 8.55 2qniA1 HIS 29 HA -0.02 0.16 0.51 -0.75 4.63 4.52 2qniA1 HIS 29 HB2 -0.01 0.11 0.02 -0.04 3.26 3.34 2qniA1 HIS 29 HB3 -0.09 -0.02 0.05 -0.04 3.20 3.10 2qniA1 HIS 29 HD2 -0.11 0.04 0.04 -0.04 6.97 6.90 2qniA1 HIS 29 HE1 0.05 -0.06 -0.07 -0.04 7.75 7.62 2qniA1 PRO 30 HA 0.00 0.18 0.71 -0.51 4.44 4.82 2qniA1 PRO 30 HB2 0.05 -0.24 0.26 -0.04 2.28 2.31 2qniA1 PRO 30 HB3 0.05 0.12 0.11 -0.04 2.02 2.26 2qniA1 PRO 30 HG2 0.08 -0.09 -0.06 -0.04 2.03 1.92 2qniA1 PRO 30 HG3 0.07 0.17 0.10 -0.04 2.03 2.33 2qniA1 PRO 30 HD2 0.12 0.07 0.16 -0.04 3.68 4.00 2qniA1 PRO 30 HD3 0.08 0.24 0.22 -0.04 3.65 4.14 2qniA1 GLN 31 H 0.05 0.11 0.16 -0.55 8.47 8.25 2qniA1 GLN 31 HA 0.09 0.07 0.24 -0.75 4.36 4.01 2qniA1 GLN 31 HB2 0.03 -0.19 0.11 -0.04 2.15 2.06 2qniA1 GLN 31 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 2qniA1 GLN 31 HG2 0.02 -0.03 0.06 -0.04 2.40 2.40 2qniA1 GLN 31 HG3 0.03 0.08 0.08 -0.04 2.39 2.54 2qniA1 GLN 31 HE21 0.02 0.07 0.01 -0.04 6.97 7.02 2qniA1 GLN 31 HE22 0.01 -0.06 0.03 -0.04 7.69 7.64 2qniA1 VAL 32 H 0.08 0.13 0.19 -0.55 8.24 8.09 2qniA1 VAL 32 HA 0.06 0.21 0.72 -0.75 4.13 4.36 2qniA1 VAL 32 HB 0.14 -0.09 0.05 -0.04 2.12 2.18 2qniA1 VAL 32 HG13 0.24 0.05 -0.22 -0.04 0.97 0.99 2qniA1 VAL 32 HG23 0.08 0.03 -0.10 -0.04 0.95 0.91 2qniA1 LYS 33 H -0.01 0.81 0.10 -0.55 8.42 8.76 2qniA1 LYS 33 HA -0.15 -0.01 0.67 -0.75 4.32 4.08 2qniA1 LYS 33 HB2 -0.06 -0.03 -0.37 -0.04 1.87 1.37 2qniA1 LYS 33 HB3 -0.09 -0.00 -0.12 -0.04 1.79 1.54 2qniA1 LYS 33 HG2 -0.23 0.23 -0.21 -0.04 1.46 1.21 2qniA1 LYS 33 HG3 -0.13 -0.10 0.02 -0.04 1.46 1.21 2qniA1 LYS 33 HD2 -0.06 0.01 -0.02 -0.04 1.69 1.58 2qniA1 LYS 33 HD3 -0.07 -0.03 -0.06 -0.04 1.68 1.48 2qniA1 LYS 33 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2qniA1 LYS 33 HE3 -0.11 0.06 -0.01 -0.04 2.99 2.89 2qniA1 ILE 34 H -0.36 0.08 0.15 -0.55 8.25 7.58 2qniA1 ILE 34 HA -2.26 0.14 0.59 -0.75 4.18 1.90 2qniA1 ILE 34 HB -0.78 0.02 0.05 -0.04 1.89 1.13 2qniA1 ILE 34 HG12 -0.25 -0.02 0.08 -0.04 1.49 1.26 2qniA1 ILE 34 HG13 -0.34 -0.00 -0.19 -0.04 1.21 0.64 2qniA1 ILE 34 HG23 -0.28 0.02 -0.01 -0.04 0.93 0.62 2qniA1 ILE 34 HD13 -0.13 0.00 -0.06 -0.04 0.88 0.65 2qniA1 ASP 35 H -1.37 0.31 0.15 -0.55 8.40 6.94 2qniA1 ASP 35 HA -0.24 0.15 0.55 -0.75 4.63 4.33 2qniA1 ASP 35 HB2 -0.30 0.14 -0.17 -0.04 2.71 2.33 2qniA1 ASP 35 HB3 0.01 0.05 0.03 -0.04 2.70 2.76 2qniA1 PRO 36 HA 0.09 0.13 0.52 -0.51 4.44 4.66 2qniA1 PRO 36 HB2 0.02 0.05 0.03 -0.04 2.28 2.34 2qniA1 PRO 36 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 2qniA1 PRO 36 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 2qniA1 PRO 36 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2qniA1 PRO 36 HD2 -0.05 0.10 0.22 -0.04 3.68 3.90 2qniA1 PRO 36 HD3 -0.07 0.14 0.11 -0.04 3.65 3.78 2qniA1 ALA 37 H 0.09 -0.08 -0.28 -0.55 8.40 7.58 2qniA1 ALA 37 HA 0.08 0.25 0.92 -0.75 4.34 4.83 2qniA1 ALA 37 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.35 2qniA1 VAL 38 H 0.15 -0.08 -0.02 -0.55 8.24 7.74 2qniA1 VAL 38 HA 0.11 0.09 0.42 -0.75 4.13 4.00 2qniA1 VAL 38 HB 0.35 -0.04 0.00 -0.04 2.12 2.39 2qniA1 VAL 38 HG13 0.21 0.07 -0.17 -0.04 0.97 1.03 2qniA1 VAL 38 HG23 0.09 -0.02 0.02 -0.04 0.95 0.99 2qniA1 PRO 39 HA -0.07 0.04 0.45 -0.51 4.44 4.35 2qniA1 PRO 39 HB2 -0.06 -0.07 0.05 -0.04 2.28 2.16 2qniA1 PRO 39 HB3 -0.07 0.02 0.11 -0.04 2.02 2.04 2qniA1 PRO 39 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 2qniA1 PRO 39 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 2qniA1 PRO 39 HD2 0.05 0.05 0.20 -0.04 3.68 3.94 2qniA1 PRO 39 HD3 0.05 0.23 0.24 -0.04 3.65 4.13 2qniA1 VAL 40 H -0.34 0.12 0.18 -0.55 8.24 7.64 2qniA1 VAL 40 HA -2.30 0.12 0.37 -0.75 4.13 1.56 2qniA1 VAL 40 HB -0.47 -0.00 0.14 -0.04 2.12 1.75 2qniA1 VAL 40 HG13 -0.89 -0.00 -0.06 -0.04 0.97 -0.04 2qniA1 VAL 40 HG23 -0.55 0.01 0.08 -0.04 0.95 0.45 2qniA1 PRO 41 HA -0.21 0.07 0.47 -0.51 4.44 4.26 2qniA1 PRO 41 HB2 -0.11 0.06 -0.05 -0.04 2.28 2.14 2qniA1 PRO 41 HB3 -0.12 0.01 0.11 -0.04 2.02 1.98 2qniA1 PRO 41 HG2 -0.13 0.06 0.04 -0.04 2.03 1.96 2qniA1 PRO 41 HG3 -0.18 0.03 0.05 -0.04 2.03 1.89 2qniA1 PRO 41 HD2 -0.19 0.07 -0.12 -0.04 3.68 3.40 2qniA1 PRO 41 HD3 -0.27 0.03 0.13 -0.04 3.65 3.50 2qniA1 GLU 42 H -0.18 0.38 -0.60 -0.55 8.60 7.65 2qniA1 GLU 42 HA 0.01 0.05 0.63 -0.75 4.29 4.23 2qniA1 GLU 42 HB2 0.04 0.18 -0.01 -0.04 2.09 2.26 2qniA1 GLU 42 HB3 0.06 -0.03 0.09 -0.04 1.99 2.07 2qniA1 GLU 42 HG2 0.00 0.02 -0.03 -0.04 2.34 2.28 2qniA1 GLU 42 HG3 -0.04 -0.10 -0.11 -0.04 2.34 2.05 2qniA1 TRP 43 H -0.00 0.36 -0.27 -0.55 7.97 7.51 2qniA1 TRP 43 HA -0.01 -0.01 0.39 -0.75 4.62 4.23 2qniA1 TRP 43 HB2 -0.03 -0.03 0.10 -0.04 3.23 3.23 2qniA1 TRP 43 HB3 -0.02 0.17 0.03 -0.04 3.23 3.37 2qniA1 TRP 43 HD1 -0.01 -0.06 -0.22 -0.04 7.22 6.88 2qniA1 TRP 43 HE1 -0.01 0.33 -0.08 -0.04 10.20 10.40 2qniA1 TRP 43 HE3 -0.02 -0.00 -0.08 -0.04 7.59 7.44 2qniA1 TRP 43 HZ2 -0.00 0.21 0.07 -0.04 7.44 7.67 2qniA1 TRP 43 HZ3 -0.01 -0.03 -0.02 -0.04 7.13 7.04 2qniA1 TRP 43 HH2 0.01 -0.01 0.01 -0.04 7.19 7.16 2qniA1 GLY 44 H 0.12 0.09 0.14 -0.55 8.43 8.24 2qniA1 GLY 44 HA2 0.07 0.13 0.58 -0.51 4.01 4.28 2qniA1 GLY 44 HA3 0.06 0.04 0.35 -0.51 4.01 3.94 2qniA1 LEU 45 H 0.03 0.15 0.13 -0.55 8.37 8.15 2qniA1 LEU 45 HA 0.04 0.19 0.67 -0.75 4.35 4.49 2qniA1 LEU 45 HB2 0.03 -0.01 0.04 -0.04 1.64 1.66 2qniA1 LEU 45 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.57 2qniA1 LEU 45 HG 0.04 -0.08 -0.01 -0.04 1.64 1.55 2qniA1 LEU 45 HD13 0.05 0.03 -0.20 -0.04 0.93 0.76 2qniA1 LEU 45 HD23 0.07 0.01 -0.15 -0.04 0.89 0.78 2qniA1 SER 46 H 0.02 0.58 0.11 -0.55 8.46 8.62 2qniA1 SER 46 HA -0.03 0.15 0.50 -0.75 4.49 4.36 2qniA1 SER 46 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 2qniA1 SER 46 HB3 -0.02 0.19 -0.36 -0.04 3.93 3.70 2qniA1 GLU 47 H -0.02 0.17 0.13 -0.55 8.60 8.34 2qniA1 GLU 47 HA -0.00 0.15 0.43 -0.75 4.29 4.11 2qniA1 GLU 47 HB2 -0.01 0.04 0.15 -0.04 2.09 2.23 2qniA1 GLU 47 HB3 -0.01 -0.06 0.12 -0.04 1.99 2.01 2qniA1 GLU 47 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.20 2qniA1 GLU 47 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 2qniA1 ARG 48 H 0.00 0.04 -0.15 -0.55 8.46 7.80 2qniA1 ARG 48 HA 0.01 0.13 0.39 -0.75 4.34 4.12 2qniA1 ARG 48 HB2 0.01 0.02 0.07 -0.04 1.90 1.95 2qniA1 ARG 48 HB3 0.01 -0.08 0.06 -0.04 1.80 1.75 2qniA1 ARG 48 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 2qniA1 ARG 48 HG3 0.02 0.04 -0.21 -0.04 1.67 1.47 2qniA1 ARG 48 HD2 0.02 -0.02 0.07 -0.04 3.22 3.26 2qniA1 ARG 48 HD3 0.01 -0.01 0.01 -0.04 3.22 3.20 2qniA1 GLY 49 H 0.02 -0.03 -0.21 -0.55 8.43 7.66 2qniA1 GLY 49 HA2 0.04 0.02 0.49 -0.51 4.01 4.05 2qniA1 GLY 49 HA3 0.05 0.21 0.31 -0.51 4.01 4.07 2qniA1 ALA 50 H 0.02 0.68 -0.22 -0.55 8.40 8.33 2qniA1 ALA 50 HA 0.03 0.07 0.35 -0.75 4.34 4.04 2qniA1 ALA 50 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2qniA1 GLU 51 H 0.02 0.50 -0.14 -0.55 8.60 8.43 2qniA1 GLU 51 HA 0.01 0.00 0.45 -0.75 4.29 4.00 2qniA1 GLU 51 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 2qniA1 GLU 51 HB3 0.02 0.09 0.24 -0.04 1.99 2.29 2qniA1 GLU 51 HG2 0.02 0.05 -0.25 -0.04 2.34 2.13 2qniA1 GLU 51 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 2qniA1 ARG 52 H 0.04 0.45 -0.19 -0.55 8.46 8.21 2qniA1 ARG 52 HA 0.05 0.00 0.37 -0.75 4.34 4.00 2qniA1 ARG 52 HB2 0.05 0.10 0.23 -0.04 1.90 2.24 2qniA1 ARG 52 HB3 0.07 0.04 0.10 -0.04 1.80 1.96 2qniA1 ARG 52 HG2 0.05 -0.04 0.04 -0.04 1.67 1.68 2qniA1 ARG 52 HG3 0.04 0.17 0.11 -0.04 1.67 1.94 2qniA1 ARG 52 HD2 0.04 -0.09 -0.02 -0.04 3.22 3.10 2qniA1 ARG 52 HD3 0.04 -0.10 -0.01 -0.04 3.22 3.11 2qniA1 ALA 53 H 0.05 0.43 -0.07 -0.55 8.40 8.26 2qniA1 ALA 53 HA 0.07 0.04 0.52 -0.75 4.34 4.22 2qniA1 ALA 53 HB3 0.05 0.05 0.15 -0.04 1.41 1.61 2qniA1 ARG 54 H 0.02 0.58 -0.05 -0.55 8.46 8.46 2qniA1 ARG 54 HA -0.01 0.04 0.43 -0.75 4.34 4.04 2qniA1 ARG 54 HB2 0.01 0.07 0.17 -0.04 1.90 2.10 2qniA1 ARG 54 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.68 2qniA1 ARG 54 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 2qniA1 ARG 54 HG3 0.01 0.14 0.00 -0.04 1.67 1.78 2qniA1 ARG 54 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 2qniA1 ARG 54 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2qniA1 GLU 55 H 0.02 0.60 -0.09 -0.55 8.60 8.59 2qniA1 GLU 55 HA -0.01 -0.03 0.45 -0.75 4.29 3.95 2qniA1 GLU 55 HB2 0.05 0.13 0.23 -0.04 2.09 2.45 2qniA1 GLU 55 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 2qniA1 GLU 55 HG2 0.02 -0.07 0.04 -0.04 2.34 2.29 2qniA1 GLU 55 HG3 0.02 0.12 0.08 -0.04 2.34 2.51 2qniA1 ALA 56 H 0.04 0.59 -0.05 -0.55 8.40 8.44 2qniA1 ALA 56 HA 0.03 -0.02 0.52 -0.75 4.34 4.12 2qniA1 ALA 56 HB3 0.19 0.04 0.16 -0.04 1.41 1.76 2qniA1 SER 57 H -0.07 0.42 -0.26 -0.55 8.46 8.00 2qniA1 SER 57 HA -0.25 0.10 0.33 -0.75 4.49 3.92 2qniA1 SER 57 HB2 -0.08 -0.13 0.03 -0.04 3.95 3.73 2qniA1 SER 57 HB3 -0.06 0.13 0.15 -0.04 3.93 4.12 2qniA1 ARG 58 H -0.13 0.36 -0.52 -0.55 8.46 7.62 2qniA1 ARG 58 HA -0.12 0.07 0.58 -0.75 4.34 4.12 2qniA1 ARG 58 HB2 -0.06 0.10 0.08 -0.04 1.90 1.98 2qniA1 ARG 58 HB3 -0.06 -0.10 0.12 -0.04 1.80 1.71 2qniA1 ARG 58 HG2 -0.06 -0.04 -0.10 -0.04 1.67 1.43 2qniA1 ARG 58 HG3 -0.06 0.27 -0.01 -0.04 1.67 1.83 2qniA1 ARG 58 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.07 2qniA1 ARG 58 HD3 -0.03 -0.06 -0.05 -0.04 3.22 3.03 2qniA1 LEU 59 H -0.34 0.51 -0.25 -0.55 8.37 7.74 2qniA1 LEU 59 HA -0.16 0.10 0.60 -0.75 4.35 4.14 2qniA1 LEU 59 HB2 -0.88 0.06 0.15 -0.04 1.64 0.93 2qniA1 LEU 59 HB3 -0.23 -0.07 0.09 -0.04 1.64 1.39 2qniA1 LEU 59 HG -0.10 0.18 0.12 -0.04 1.64 1.80 2qniA1 LEU 59 HD13 0.34 0.08 -0.07 -0.04 0.93 1.24 2qniA1 LEU 59 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 2qniA1 PRO 60 HA -0.09 0.10 0.35 -0.51 4.44 4.29 2qniA1 PRO 60 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.26 2qniA1 PRO 60 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 2qniA1 PRO 60 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 2qniA1 PRO 60 HG3 -0.05 0.05 0.10 -0.04 2.03 2.09 2qniA1 PRO 60 HD2 -0.05 0.09 0.18 -0.04 3.68 3.86 2qniA1 PRO 60 HD3 -0.08 0.18 0.25 -0.04 3.65 3.96 2qniA1 TRP 61 H 0.05 0.10 -0.20 -0.55 7.97 7.37 2qniA1 TRP 61 HA 0.02 0.11 0.35 -0.75 4.62 4.34 2qniA1 TRP 61 HB2 0.23 0.07 -0.05 -0.04 3.23 3.43 2qniA1 TRP 61 HB3 -0.08 -0.11 -0.02 -0.04 3.23 2.97 2qniA1 TRP 61 HD1 -0.11 -0.05 -0.11 -0.04 7.22 6.90 2qniA1 TRP 61 HE1 0.26 0.14 0.02 -0.04 10.20 10.58 2qniA1 TRP 61 HE3 0.16 0.02 -0.52 -0.04 7.59 7.21 2qniA1 TRP 61 HZ2 0.18 0.01 -0.07 -0.04 7.44 7.51 2qniA1 TRP 61 HZ3 0.05 0.01 -0.16 -0.04 7.13 6.98 2qniA1 TRP 61 HH2 0.07 0.00 -0.12 -0.04 7.19 7.10 2qniA1 ALA 62 H -1.06 0.17 -0.34 -0.55 8.40 6.62 2qniA1 ALA 62 HA -0.15 0.03 0.45 -0.75 4.34 3.92 2qniA1 ALA 62 HB3 -1.00 0.04 0.04 -0.04 1.41 0.46 2qniA1 LYS 63 H -0.24 0.50 -0.09 -0.55 8.42 8.03 2qniA1 LYS 63 HA -0.09 -0.01 0.44 -0.75 4.32 3.90 2qniA1 LYS 63 HB2 -0.09 0.02 0.04 -0.04 1.87 1.80 2qniA1 LYS 63 HB3 -0.06 -0.06 -0.01 -0.04 1.79 1.62 2qniA1 LYS 63 HG2 -0.10 -0.04 -0.02 -0.04 1.46 1.26 2qniA1 LYS 63 HG3 -0.16 0.18 -0.25 -0.04 1.46 1.18 2qniA1 LYS 63 HD2 -0.06 -0.06 -0.06 -0.04 1.69 1.47 2qniA1 LYS 63 HD3 -0.08 -0.04 -0.05 -0.04 1.68 1.48 2qniA1 LYS 63 HE2 -0.10 0.24 -0.29 -0.04 2.99 2.79 2qniA1 LYS 63 HE3 -0.08 -0.05 -0.14 -0.04 2.99 2.67 2qniA1 ALA 64 H -0.01 0.26 -0.52 -0.55 8.40 7.58 2qniA1 ALA 64 HA 0.01 0.03 0.45 -0.75 4.34 4.08 2qniA1 ALA 64 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 2qniA1 LEU 65 H 0.04 0.28 -0.37 -0.55 8.37 7.78 2qniA1 LEU 65 HA 0.06 -0.01 0.33 -0.75 4.35 3.98 2qniA1 LEU 65 HB2 0.03 0.10 0.02 -0.04 1.64 1.75 2qniA1 LEU 65 HB3 0.04 -0.07 -0.14 -0.04 1.64 1.42 2qniA1 LEU 65 HG 0.20 0.20 0.10 -0.04 1.64 2.10 2qniA1 LEU 65 HD13 0.21 -0.03 -0.11 -0.04 0.93 0.97 2qniA1 LEU 65 HD23 0.15 -0.05 -0.29 -0.04 0.89 0.66 2qniA1 ARG 66 H 0.03 0.60 0.32 -0.55 8.46 8.86 2qniA1 ARG 66 HA 0.01 0.17 0.93 -0.75 4.34 4.69 2qniA1 ARG 66 HB2 0.03 0.02 0.13 -0.04 1.90 2.04 2qniA1 ARG 66 HB3 0.01 -0.13 0.10 -0.04 1.80 1.75 2qniA1 ARG 66 HG2 0.01 -0.04 0.03 -0.04 1.67 1.62 2qniA1 ARG 66 HG3 0.02 0.24 -0.30 -0.04 1.67 1.58 2qniA1 ARG 66 HD2 0.02 0.06 0.11 -0.04 3.22 3.36 2qniA1 ARG 66 HD3 0.00 -0.13 0.02 -0.04 3.22 3.08 2qniA1 ARG 67 H -0.00 0.44 0.30 -0.55 8.46 8.64 2qniA1 ARG 67 HA -0.02 0.26 0.84 -0.75 4.34 4.66 2qniA1 ARG 67 HB2 0.01 -0.01 -0.09 -0.04 1.90 1.77 2qniA1 ARG 67 HB3 -0.03 -0.01 0.04 -0.04 1.80 1.76 2qniA1 ARG 67 HG2 -0.11 -0.06 -0.32 -0.04 1.67 1.14 2qniA1 ARG 67 HG3 -0.03 0.08 -0.04 -0.04 1.67 1.64 2qniA1 ARG 67 HD2 0.01 0.01 -0.09 -0.04 3.22 3.12 2qniA1 ARG 67 HD3 -0.02 -0.07 -0.12 -0.04 3.22 2.97 2qniA1 ILE 68 H -0.05 0.84 0.26 -0.55 8.25 8.75 2qniA1 ILE 68 HA -0.14 0.24 1.02 -0.75 4.18 4.55 2qniA1 ILE 68 HB -0.04 0.00 -0.04 -0.04 1.89 1.76 2qniA1 ILE 68 HG12 -0.01 -0.01 -0.15 -0.04 1.49 1.28 2qniA1 ILE 68 HG13 -0.02 -0.08 -0.52 -0.04 1.21 0.56 2qniA1 ILE 68 HG23 -0.06 -0.02 -0.26 -0.04 0.93 0.54 2qniA1 ILE 68 HD13 0.01 0.03 -0.24 -0.04 0.88 0.63 2qniA1 VAL 69 H -0.26 0.77 0.40 -0.55 8.24 8.60 2qniA1 VAL 69 HA -0.08 0.22 0.93 -0.75 4.13 4.45 2qniA1 VAL 69 HB -0.41 -0.05 0.18 -0.04 2.12 1.80 2qniA1 VAL 69 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.84 2qniA1 VAL 69 HG23 -0.31 0.02 -0.17 -0.04 0.95 0.44 2qniA1 SER 70 H -0.02 0.73 0.43 -0.55 8.46 9.05 2qniA1 SER 70 HA -0.03 0.25 1.00 -0.75 4.49 4.96 2qniA1 SER 70 HB2 -0.07 -0.00 -0.12 -0.04 3.95 3.71 2qniA1 SER 70 HB3 -0.06 -0.02 0.00 -0.04 3.93 3.81 2qniA1 SER 71 H 0.02 0.36 0.32 -0.55 8.46 8.61 2qniA1 SER 71 HA 0.10 0.37 0.75 -0.75 4.49 4.96 2qniA1 SER 71 HB2 0.23 0.09 0.25 -0.04 3.95 4.48 2qniA1 SER 71 HB3 0.19 0.05 0.22 -0.04 3.93 4.34 2qniA1 ALA 72 H 0.10 0.23 0.12 -0.55 8.40 8.30 2qniA1 ALA 72 HA 0.03 0.20 0.37 -0.75 4.34 4.19 2qniA1 ALA 72 HB3 0.04 -0.00 0.04 -0.04 1.41 1.44 2qniA1 GLU 73 H 0.11 0.02 -0.35 -0.55 8.60 7.83 2qniA1 GLU 73 HA 0.02 0.14 0.52 -0.75 4.29 4.21 2qniA1 GLU 73 HB2 0.17 -0.09 0.07 -0.04 2.09 2.21 2qniA1 GLU 73 HB3 0.04 0.09 0.13 -0.04 1.99 2.20 2qniA1 GLU 73 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 2qniA1 GLU 73 HG3 0.17 -0.03 0.09 -0.04 2.34 2.53 2qniA1 THR 74 H 0.01 0.33 0.24 -0.55 8.28 8.30 2qniA1 THR 74 HA 0.02 0.06 0.29 -0.75 4.39 4.00 2qniA1 THR 74 HB 0.04 0.17 -0.09 -0.04 4.32 4.40 2qniA1 THR 74 HG23 0.05 0.02 -0.13 -0.04 1.22 1.13 2qniA1 LYS 75 H -0.01 0.16 -0.14 -0.55 8.42 7.88 2qniA1 LYS 75 HA -0.01 -0.00 0.41 -0.75 4.32 3.96 2qniA1 LYS 75 HB2 -0.24 0.01 -0.06 -0.04 1.87 1.54 2qniA1 LYS 75 HB3 -0.07 0.20 0.01 -0.04 1.79 1.89 2qniA1 LYS 75 HG2 -0.08 -0.06 -0.01 -0.04 1.46 1.27 2qniA1 LYS 75 HG3 -0.30 -0.02 -0.13 -0.04 1.46 0.97 2qniA1 LYS 75 HD2 -1.33 -0.01 -0.06 -0.04 1.69 0.25 2qniA1 LYS 75 HD3 -0.27 0.05 -0.06 -0.04 1.68 1.36 2qniA1 LYS 75 HE2 -0.00 -0.08 -0.00 -0.04 2.99 2.86 2qniA1 LYS 75 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 2qniA1 ALA 76 H -0.02 0.20 -0.36 -0.55 8.40 7.67 2qniA1 ALA 76 HA -0.05 0.07 0.49 -0.75 4.34 4.09 2qniA1 ALA 76 HB3 -0.08 0.04 0.03 -0.04 1.41 1.36 2qniA1 ILE 77 H -0.03 0.49 -0.09 -0.55 8.25 8.07 2qniA1 ILE 77 HA -0.17 0.06 0.30 -0.75 4.18 3.61 2qniA1 ILE 77 HB -0.03 0.01 0.03 -0.04 1.89 1.86 2qniA1 ILE 77 HG12 -0.07 0.00 -0.09 -0.04 1.49 1.30 2qniA1 ILE 77 HG13 -0.03 0.12 -0.14 -0.04 1.21 1.12 2qniA1 ILE 77 HG23 -0.22 -0.01 -0.13 -0.04 0.93 0.53 2qniA1 ILE 77 HD13 0.00 -0.04 -0.14 -0.04 0.88 0.67 2qniA1 GLU 78 H -0.01 0.61 -0.15 -0.55 8.60 8.50 2qniA1 GLU 78 HA 0.10 0.01 0.38 -0.75 4.29 4.03 2qniA1 GLU 78 HB2 0.03 0.05 0.11 -0.04 2.09 2.24 2qniA1 GLU 78 HB3 0.05 -0.04 -0.02 -0.04 1.99 1.94 2qniA1 GLU 78 HG2 0.09 -0.00 0.03 -0.04 2.34 2.42 2qniA1 GLU 78 HG3 0.05 0.16 0.03 -0.04 2.34 2.54 2qniA1 THR 79 H -0.00 0.30 -0.35 -0.55 8.28 7.68 2qniA1 THR 79 HA 0.04 -0.01 0.41 -0.75 4.39 4.07 2qniA1 THR 79 HB -0.00 0.09 0.12 -0.04 4.32 4.49 2qniA1 THR 79 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 2qniA1 ALA 80 H -0.07 0.48 -0.14 -0.55 8.40 8.13 2qniA1 ALA 80 HA -0.03 0.01 0.31 -0.75 4.34 3.89 2qniA1 ALA 80 HB3 -0.14 -0.01 -0.03 -0.04 1.41 1.19 2qniA1 HIS 81 H -0.14 0.56 -0.18 -0.55 8.41 8.11 2qniA1 HIS 81 HA -0.00 0.03 0.21 -0.75 4.63 4.12 2qniA1 HIS 81 HB2 0.00 0.09 0.11 -0.04 3.26 3.43 2qniA1 HIS 81 HB3 -0.00 -0.08 0.07 -0.04 3.20 3.15 2qniA1 HIS 81 HD2 0.01 -0.08 -0.12 -0.04 6.97 6.74 2qniA1 HIS 81 HE1 0.00 -0.03 -0.05 -0.04 7.75 7.63 2qniA1 LEU 83 HA -0.02 -0.07 0.31 -0.75 4.35 3.81 2qniA1 LEU 83 HB2 0.03 0.09 0.02 -0.04 1.64 1.74 2qniA1 LEU 83 HB3 0.03 -0.06 -0.07 -0.04 1.64 1.50 2qniA1 LEU 83 HG 0.06 0.04 0.09 -0.04 1.64 1.78 2qniA1 LEU 83 HD13 0.11 -0.04 -0.17 -0.04 0.93 0.79 2qniA1 LEU 83 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.93 2qniA1 ALA 84 H 0.03 0.48 -1.62 -0.55 8.40 6.74 2qniA1 ALA 84 HA -0.01 0.07 0.63 -0.75 4.34 4.27 2qniA1 ALA 84 HB3 0.03 0.00 -0.01 -0.04 1.41 1.39 2qniA1 GLU 85 H -0.01 0.19 -0.08 -0.55 8.60 8.15 2qniA1 GLU 85 HA -0.01 0.05 0.27 -0.75 4.29 3.85 2qniA1 GLU 85 HB2 -0.02 0.00 0.01 -0.04 2.09 2.04 2qniA1 GLU 85 HB3 -0.02 -0.06 -0.04 -0.04 1.99 1.83 2qniA1 GLU 85 HG2 0.00 0.02 0.01 -0.04 2.34 2.34 2qniA1 GLU 85 HG3 0.01 0.13 -0.12 -0.04 2.34 2.32 2qniA1 THR 86 H -0.05 0.14 -0.20 -0.55 8.28 7.63 2qniA1 THR 86 HA -0.03 0.10 0.83 -0.75 4.39 4.54 2qniA1 THR 86 HB -0.08 0.21 0.07 -0.04 4.32 4.48 2qniA1 THR 86 HG23 -0.05 -0.01 -0.13 -0.04 1.22 1.00 2qniA1 SER 87 H -0.05 0.10 -0.04 -0.55 8.46 7.92 2qniA1 SER 87 HA -0.03 0.10 0.45 -0.75 4.49 4.25 2qniA1 SER 87 HB2 -0.02 0.27 0.09 -0.04 3.95 4.25 2qniA1 SER 87 HB3 -0.05 0.11 0.19 -0.04 3.93 4.14 2qniA1 GLY 88 H -0.01 0.56 -0.20 -0.55 8.43 8.23 2qniA1 GLY 88 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 2qniA1 GLY 88 HA3 -0.01 -0.02 0.55 -0.51 4.01 4.02 2qniA1 ALA 89 H -0.00 -0.00 -0.28 -0.55 8.40 7.57 2qniA1 ALA 89 HA 0.00 0.11 0.29 -0.75 4.34 3.98 2qniA1 ALA 89 HB3 -0.00 0.03 -0.40 -0.04 1.41 1.00 2qniA1 ALA 90 H 0.00 0.53 0.24 -0.55 8.40 8.62 2qniA1 ALA 90 HA 0.01 0.03 0.53 -0.75 4.34 4.16 2qniA1 ALA 90 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 2qniA1 ILE 91 H 0.02 0.13 0.17 -0.55 8.25 8.02 2qniA1 ILE 91 HA -0.03 0.39 1.05 -0.75 4.18 4.84 2qniA1 ILE 91 HB 0.04 -0.08 0.07 -0.04 1.89 1.87 2qniA1 ILE 91 HG12 -0.03 -0.00 -0.22 -0.04 1.49 1.20 2qniA1 ILE 91 HG13 0.02 0.13 -0.49 -0.04 1.21 0.83 2qniA1 ILE 91 HG23 -0.09 -0.03 -0.23 -0.04 0.93 0.54 2qniA1 ILE 91 HD13 0.09 -0.00 -0.23 -0.04 0.88 0.70 2qniA1 GLU 92 H -0.04 0.71 0.37 -0.55 8.60 9.10 2qniA1 GLU 92 HA 0.00 0.10 0.87 -0.75 4.29 4.50 2qniA1 GLU 92 HB2 -0.01 0.03 -0.09 -0.04 2.09 1.99 2qniA1 GLU 92 HB3 -0.02 -0.01 0.05 -0.04 1.99 1.97 2qniA1 GLU 92 HG2 0.02 0.00 -0.27 -0.04 2.34 2.05 2qniA1 GLU 92 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 2qniA1 ILE 93 H 0.01 0.16 0.15 -0.55 8.25 8.02 2qniA1 ILE 93 HA 0.01 0.34 0.82 -0.75 4.18 4.59 2qniA1 ILE 93 HB 0.02 -0.05 0.10 -0.04 1.89 1.91 2qniA1 ILE 93 HG12 0.00 0.01 -0.13 -0.04 1.49 1.33 2qniA1 ILE 93 HG13 0.01 -0.03 -0.07 -0.04 1.21 1.08 2qniA1 ILE 93 HG23 0.02 -0.00 -0.29 -0.04 0.93 0.62 2qniA1 ILE 93 HD13 -0.04 0.05 -0.23 -0.04 0.88 0.61 2qniA1 ILE 94 H 0.05 0.80 0.19 -0.55 8.25 8.74 2qniA1 ILE 94 HA 0.05 0.11 0.86 -0.75 4.18 4.46 2qniA1 ILE 94 HB 0.09 0.06 0.01 -0.04 1.89 2.02 2qniA1 ILE 94 HG12 0.06 0.01 -0.45 -0.04 1.49 1.06 2qniA1 ILE 94 HG13 0.11 0.05 -0.15 -0.04 1.21 1.18 2qniA1 ILE 94 HG23 0.08 -0.03 -0.10 -0.04 0.93 0.84 2qniA1 ILE 94 HD13 0.05 0.05 -0.11 -0.04 0.88 0.84 2qniA1 GLU 95 H 0.06 0.21 0.07 -0.55 8.60 8.39 2qniA1 GLU 95 HA 0.09 -0.06 0.48 -0.75 4.29 4.04 2qniA1 GLU 95 HB2 0.05 0.02 0.11 -0.04 2.09 2.23 2qniA1 GLU 95 HB3 0.06 -0.00 0.11 -0.04 1.99 2.12 2qniA1 GLU 95 HG2 0.04 0.00 -0.02 -0.04 2.34 2.32 2qniA1 GLU 95 HG3 0.11 0.04 -0.23 -0.04 2.34 2.22 2qniA1 ALA 96 H 0.08 0.03 -0.32 -0.55 8.40 7.64 2qniA1 ALA 96 HA 0.11 0.07 0.10 -0.75 4.34 3.87 2qniA1 ALA 96 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 2qniA1 HIS 98 HA 0.05 -0.21 0.34 -0.75 4.63 4.06 2qniA1 HIS 98 HB2 -0.08 -0.11 0.10 -0.04 3.26 3.13 2qniA1 HIS 98 HB3 0.00 0.06 0.17 -0.04 3.20 3.39 2qniA1 HIS 98 HD2 0.01 0.15 -0.11 -0.04 6.97 6.97 2qniA1 HIS 98 HE1 -0.02 -0.13 -0.04 -0.04 7.75 7.52 2qniA1 GLU 99 H -0.37 0.01 0.12 -0.55 8.60 7.81 2qniA1 GLU 99 HA -0.07 -0.07 0.51 -0.75 4.29 3.90 2qniA1 GLU 99 HB2 -0.70 -0.06 0.14 -0.04 2.09 1.43 2qniA1 GLU 99 HB3 -0.30 0.05 0.08 -0.04 1.99 1.78 2qniA1 GLU 99 HG2 -0.11 0.02 0.04 -0.04 2.34 2.25 2qniA1 GLU 99 HG3 -0.16 0.26 0.00 -0.04 2.34 2.39 2qniA1 ASN 100 H -0.06 -0.08 0.15 -0.55 8.53 7.99 2qniA1 ASN 100 HA -0.02 0.05 0.47 -0.75 4.76 4.50 2qniA1 ASN 100 HB2 -0.38 -0.06 0.04 -0.04 2.88 2.44 2qniA1 ASN 100 HB3 -0.40 0.12 -0.05 -0.04 2.79 2.42 2qniA1 ASN 100 HD21 0.04 0.08 -0.20 -0.04 7.03 6.91 2qniA1 ASN 100 HD22 -0.45 0.03 -0.02 -0.04 7.74 7.25 2qniA1 ASP 101 H 0.03 0.09 0.21 -0.55 8.40 8.19 2qniA1 ASP 101 HA -0.12 0.10 0.53 -0.75 4.63 4.38 2qniA1 ASP 101 HB2 0.08 0.14 0.15 -0.04 2.71 3.03 2qniA1 ASP 101 HB3 0.05 -0.08 0.23 -0.04 2.70 2.86 2qniA1 ARG 102 H -0.27 0.17 0.17 -0.55 8.46 7.98 2qniA1 ARG 102 HA -0.69 0.11 0.70 -0.75 4.34 3.70 2qniA1 ARG 102 HB2 -2.71 0.01 0.13 -0.04 1.90 -0.70 2qniA1 ARG 102 HB3 -1.67 0.08 -0.28 -0.04 1.80 -0.11 2qniA1 ARG 102 HG2 -0.48 0.00 -0.03 -0.04 1.67 1.13 2qniA1 ARG 102 HG3 -0.52 0.00 0.01 -0.04 1.67 1.13 2qniA1 ARG 102 HD2 -0.71 -0.01 -0.05 -0.04 3.22 2.41 2qniA1 ARG 102 HD3 -0.87 0.02 -0.17 -0.04 3.22 2.16 2qniA1 SER 103 H -0.09 0.14 0.06 -0.55 8.46 8.02 2qniA1 SER 103 HA -0.03 0.15 0.45 -0.75 4.49 4.30 2qniA1 SER 103 HB2 -0.03 0.05 0.05 -0.04 3.95 3.98 2qniA1 SER 103 HB3 -0.08 -0.00 0.10 -0.04 3.93 3.91 2qniA1 ALA 104 H 0.14 0.05 -0.25 -0.55 8.40 7.80 2qniA1 ALA 104 HA 0.08 0.05 0.26 -0.75 4.34 3.97 2qniA1 ALA 104 HB3 0.15 0.02 -0.04 -0.04 1.41 1.50 2qniA1 THR 105 H 0.35 0.12 -0.56 -0.55 8.28 7.64 2qniA1 THR 105 HA 0.10 0.10 0.30 -0.75 4.39 4.14 2qniA1 THR 105 HB 0.63 -0.06 -0.04 -0.04 4.32 4.80 2qniA1 THR 105 HG23 0.54 0.18 -0.06 -0.04 1.22 1.84 2qniA1 GLY 106 H 0.12 0.21 -0.28 -0.55 8.43 7.95 2qniA1 GLY 106 HA2 0.09 -0.00 0.28 -0.51 4.01 3.87 2qniA1 GLY 106 HA3 0.10 0.09 0.64 -0.51 4.01 4.33 2qniA1 PHE 107 H 0.24 0.07 0.12 -0.55 8.34 8.21 2qniA1 PHE 107 HA 0.06 0.04 0.47 -0.75 4.62 4.43 2qniA1 PHE 107 HB2 0.03 -0.01 0.08 -0.04 3.15 3.21 2qniA1 PHE 107 HB3 0.04 -0.00 0.12 -0.04 3.06 3.18 2qniA1 PHE 107 HD2 0.04 0.00 -0.12 -0.04 7.28 7.15 2qniA1 PHE 107 HE2 0.04 -0.02 -0.08 -0.04 7.38 7.28 2qniA1 PHE 107 HZ 0.04 -0.04 -0.07 -0.04 7.32 7.21 2qniA1 LEU 108 H -0.53 0.18 0.13 -0.55 8.37 7.61 2qniA1 LEU 108 HA -0.18 0.20 0.73 -0.75 4.35 4.34 2qniA1 LEU 108 HB2 0.08 -0.04 0.07 -0.04 1.64 1.71 2qniA1 LEU 108 HB3 0.06 -0.04 -0.09 -0.04 1.64 1.52 2qniA1 LEU 108 HG 0.16 0.14 -0.36 -0.04 1.64 1.53 2qniA1 LEU 108 HD13 0.39 -0.02 -0.10 -0.04 0.93 1.16 2qniA1 LEU 108 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 2qniA1 PRO 109 HA -0.14 0.15 0.55 -0.51 4.44 4.49 2qniA1 PRO 109 HB2 0.07 -0.02 0.04 -0.04 2.28 2.33 2qniA1 PRO 109 HB3 0.19 0.07 0.12 -0.04 2.02 2.37 2qniA1 PRO 109 HG2 0.05 -0.06 0.09 -0.04 2.03 2.07 2qniA1 PRO 109 HG3 0.14 0.09 0.07 -0.04 2.03 2.30 2qniA1 PRO 109 HD2 -0.02 0.12 0.20 -0.04 3.68 3.94 2qniA1 PRO 109 HD3 0.08 0.20 0.04 -0.04 3.65 3.93 2qniA1 PRO 110 HA 0.10 0.06 0.35 -0.51 4.44 4.44 2qniA1 PRO 110 HB2 0.06 0.05 0.08 -0.04 2.28 2.43 2qniA1 PRO 110 HB3 0.06 0.04 0.09 -0.04 2.02 2.16 2qniA1 PRO 110 HG2 0.05 0.05 0.11 -0.04 2.03 2.20 2qniA1 PRO 110 HG3 0.02 0.06 0.12 -0.04 2.03 2.19 2qniA1 PRO 110 HD2 0.07 0.11 0.22 -0.04 3.68 4.04 2qniA1 PRO 110 HD3 0.05 0.14 0.27 -0.04 3.65 4.07 2qniA1 PRO 111 HA 0.06 0.09 0.41 -0.51 4.44 4.49 2qniA1 PRO 111 HB2 0.04 0.04 -0.02 -0.04 2.28 2.30 2qniA1 PRO 111 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 2qniA1 PRO 111 HG2 0.05 0.07 0.03 -0.04 2.03 2.14 2qniA1 PRO 111 HG3 0.05 0.06 0.05 -0.04 2.03 2.15 2qniA1 PRO 111 HD2 0.06 0.04 -0.21 -0.04 3.68 3.53 2qniA1 PRO 111 HD3 0.06 0.13 0.09 -0.04 3.65 3.89 2qniA1 GLU 112 H 0.05 0.20 -0.21 -0.55 8.60 8.10 2qniA1 GLU 112 HA 0.01 0.06 0.50 -0.75 4.29 4.11 2qniA1 GLU 112 HB2 0.03 0.11 0.09 -0.04 2.09 2.28 2qniA1 GLU 112 HB3 0.03 0.02 -0.02 -0.04 1.99 1.98 2qniA1 GLU 112 HG2 0.03 0.04 0.02 -0.04 2.34 2.38 2qniA1 GLU 112 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.30 2qniA1 PHE 113 H 0.16 0.60 -0.15 -0.55 8.34 8.40 2qniA1 PHE 113 HA 0.07 0.03 0.42 -0.75 4.62 4.38 2qniA1 PHE 113 HB2 -0.01 0.09 -0.05 -0.04 3.15 3.14 2qniA1 PHE 113 HB3 0.00 0.04 0.05 -0.04 3.06 3.11 2qniA1 PHE 113 HD2 0.09 0.04 -0.11 -0.04 7.28 7.26 2qniA1 PHE 113 HE2 -0.09 0.01 -0.06 -0.04 7.38 7.21 2qniA1 PHE 113 HZ -0.06 -0.02 -0.04 -0.04 7.32 7.16 2qniA1 GLU 114 H 0.16 0.67 -0.13 -0.55 8.60 8.75 2qniA1 GLU 114 HA -0.06 0.00 0.41 -0.75 4.29 3.89 2qniA1 GLU 114 HB2 0.05 0.12 0.14 -0.04 2.09 2.36 2qniA1 GLU 114 HB3 0.04 -0.03 0.02 -0.04 1.99 1.98 2qniA1 GLU 114 HG2 0.18 0.23 0.09 -0.04 2.34 2.80 2qniA1 GLU 114 HG3 0.09 -0.03 0.01 -0.04 2.34 2.36 2qniA1 LYS 115 H -0.03 0.40 -0.17 -0.55 8.42 8.07 2qniA1 LYS 115 HA -0.00 0.04 0.54 -0.75 4.32 4.14 2qniA1 LYS 115 HB2 -0.03 0.08 0.13 -0.04 1.87 2.01 2qniA1 LYS 115 HB3 0.01 -0.03 0.03 -0.04 1.79 1.75 2qniA1 LYS 115 HG2 0.02 -0.03 0.03 -0.04 1.46 1.45 2qniA1 LYS 115 HG3 0.01 0.02 0.07 -0.04 1.46 1.53 2qniA1 LYS 115 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2qniA1 LYS 115 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2qniA1 LYS 115 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2qniA1 LYS 115 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 2qniA1 ALA 116 H -0.23 0.62 -0.11 -0.55 8.40 8.13 2qniA1 ALA 116 HA -0.92 -0.01 0.48 -0.75 4.34 3.13 2qniA1 ALA 116 HB3 -0.83 0.02 0.10 -0.04 1.41 0.65 2qniA1 ALA 117 H -0.39 0.78 -0.08 -0.55 8.40 8.17 2qniA1 ALA 117 HA 0.09 -0.01 0.44 -0.75 4.34 4.10 2qniA1 ALA 117 HB3 -0.30 0.02 0.09 -0.04 1.41 1.18 2qniA1 ASP 118 H 0.02 0.64 -0.06 -0.55 8.40 8.45 2qniA1 ASP 118 HA 0.16 -0.03 0.42 -0.75 4.63 4.43 2qniA1 ASP 118 HB2 0.06 0.15 0.22 -0.04 2.71 3.09 2qniA1 ASP 118 HB3 0.06 -0.04 -0.01 -0.04 2.70 2.68 2qniA1 TRP 119 H 0.18 0.57 -0.26 -0.55 7.97 7.91 2qniA1 TRP 119 HA 0.15 -0.01 0.36 -0.75 4.62 4.37 2qniA1 TRP 119 HB2 -0.14 0.10 0.14 -0.04 3.23 3.29 2qniA1 TRP 119 HB3 -0.33 0.09 0.13 -0.04 3.23 3.09 2qniA1 TRP 119 HD1 0.05 0.00 -0.02 -0.04 7.22 7.22 2qniA1 TRP 119 HE1 -0.23 -0.01 -0.03 -0.04 10.20 9.89 2qniA1 TRP 119 HE3 0.14 0.07 -0.42 -0.04 7.59 7.34 2qniA1 TRP 119 HZ2 -0.29 -0.01 -0.06 -0.04 7.44 7.05 2qniA1 TRP 119 HZ3 0.12 0.02 -0.48 -0.04 7.13 6.75 2qniA1 TRP 119 HH2 -0.05 -0.05 -0.21 -0.04 7.19 6.84 2qniA1 PHE 120 H 0.38 0.66 -0.08 -0.55 8.34 8.74 2qniA1 PHE 120 HA 0.33 -0.01 0.39 -0.75 4.62 4.58 2qniA1 PHE 120 HB2 0.37 -0.02 0.12 -0.04 3.15 3.58 2qniA1 PHE 120 HB3 0.09 0.21 0.23 -0.04 3.06 3.54 2qniA1 PHE 120 HD2 -0.44 0.04 -0.03 -0.04 7.28 6.82 2qniA1 PHE 120 HE2 -0.42 0.13 -0.16 -0.04 7.38 6.89 2qniA1 PHE 120 HZ -0.15 -0.06 -0.08 -0.04 7.32 6.99 2qniA1 PHE 121 H 0.36 0.48 -0.20 -0.55 8.34 8.44 2qniA1 PHE 121 HA -0.22 0.00 0.40 -0.75 4.62 4.05 2qniA1 PHE 121 HB2 0.03 0.10 0.09 -0.04 3.15 3.33 2qniA1 PHE 121 HB3 -0.03 -0.08 -0.14 -0.04 3.06 2.76 2qniA1 PHE 121 HD2 0.11 0.13 -0.16 -0.04 7.28 7.32 2qniA1 PHE 121 HE2 0.14 -0.01 -0.08 -0.04 7.38 7.39 2qniA1 PHE 121 HZ 0.16 -0.02 0.02 -0.04 7.32 7.44 2qniA1 ALA 122 H -0.02 0.46 -0.14 -0.55 8.40 8.15 2qniA1 ALA 122 HA -0.22 0.06 0.45 -0.75 4.34 3.87 2qniA1 ALA 122 HB3 -0.37 -0.03 0.09 -0.04 1.41 1.06 2qniA1 HIS 123 H -0.37 0.52 -0.34 -0.55 8.41 7.66 2qniA1 HIS 123 HA -0.36 0.14 0.88 -0.75 4.63 4.53 2qniA1 HIS 123 HB2 -1.59 0.06 0.13 -0.04 3.26 1.82 2qniA1 HIS 123 HB3 -0.70 -0.12 0.09 -0.04 3.20 2.43 2qniA1 HIS 123 HD2 -1.93 0.07 0.03 -0.04 6.97 5.09 2qniA1 HIS 123 HE1 -0.20 -0.03 -0.04 -0.04 7.75 7.44 2qniA1 PRO 124 HA -0.28 0.09 0.46 -0.51 4.44 4.20 2qniA1 PRO 124 HB2 -0.13 -0.08 0.01 -0.04 2.28 2.05 2qniA1 PRO 124 HB3 -0.20 0.09 0.10 -0.04 2.02 1.97 2qniA1 PRO 124 HG2 -0.11 -0.04 0.07 -0.04 2.03 1.90 2qniA1 PRO 124 HG3 -0.12 0.11 0.08 -0.04 2.03 2.06 2qniA1 PRO 124 HD2 -0.19 0.11 0.06 -0.04 3.68 3.62 2qniA1 PRO 124 HD3 -0.21 0.43 -0.34 -0.04 3.65 3.48 2qniA1 GLU 125 H -0.08 0.17 -0.26 -0.55 8.60 7.88 2qniA1 GLU 125 HA -0.02 0.08 0.68 -0.75 4.29 4.27 2qniA1 GLU 125 HB2 -0.04 0.02 0.06 -0.04 2.09 2.10 2qniA1 GLU 125 HB3 -0.01 0.01 0.14 -0.04 1.99 2.09 2qniA1 GLU 125 HG2 -0.02 0.00 0.03 -0.04 2.34 2.31 2qniA1 GLU 125 HG3 -0.04 -0.04 -0.10 -0.04 2.34 2.11 2qniA1 GLU 126 H 0.00 0.49 -0.30 -0.55 8.60 8.25 2qniA1 GLU 126 HA 0.11 0.13 0.90 -0.75 4.29 4.68 2qniA1 GLU 126 HB2 0.08 0.12 -0.00 -0.04 2.09 2.24 2qniA1 GLU 126 HB3 0.36 -0.01 -0.01 -0.04 1.99 2.29 2qniA1 GLU 126 HG2 0.08 0.03 -0.09 -0.04 2.34 2.32 2qniA1 GLU 126 HG3 0.02 -0.13 -0.38 -0.04 2.34 1.81 2qniA1 SER 127 H 0.17 0.14 0.12 -0.55 8.46 8.34 2qniA1 SER 127 HA 0.30 0.20 0.75 -0.75 4.49 4.99 2qniA1 SER 127 HB2 0.14 0.02 -0.02 -0.04 3.95 4.04 2qniA1 SER 127 HB3 0.09 -0.06 0.10 -0.04 3.93 4.02 2qniA1 PHE 128 H 0.46 0.28 0.05 -0.55 8.34 8.58 2qniA1 PHE 128 HA -0.62 0.13 0.79 -0.75 4.62 4.17 2qniA1 PHE 128 HB2 -0.02 0.08 0.03 -0.04 3.15 3.20 2qniA1 PHE 128 HB3 -0.47 -0.01 0.13 -0.04 3.06 2.68 2qniA1 PHE 128 HD2 -2.14 -0.01 -0.10 -0.04 7.28 4.99 2qniA1 PHE 128 HE2 -0.78 0.01 -0.05 -0.04 7.38 6.52 2qniA1 PHE 128 HZ -0.43 0.00 -0.03 -0.04 7.32 6.82 2qniA1 GLN 129 H -0.75 0.25 0.12 -0.55 8.47 7.54 2qniA1 GLN 129 HA -0.44 0.05 0.27 -0.75 4.36 3.49 2qniA1 GLN 129 HB2 -0.86 0.08 -0.37 -0.04 2.15 0.96 2qniA1 GLN 129 HB3 -0.36 0.06 0.08 -0.04 2.02 1.76 2qniA1 GLN 129 HG2 -1.74 -0.06 -0.04 -0.04 2.40 0.52 2qniA1 GLN 129 HG3 -0.97 0.03 -0.08 -0.04 2.39 1.33 2qniA1 GLN 129 HE21 -0.33 0.01 0.01 -0.04 6.97 6.61 2qniA1 GLN 129 HE22 -0.65 -0.02 0.01 -0.04 7.69 6.99 2qniA1 GLY 130 H -0.09 0.10 -0.51 -0.55 8.43 7.39 2qniA1 GLY 130 HA2 0.05 -0.00 0.20 -0.51 4.01 3.74 2qniA1 GLY 130 HA3 0.05 0.11 0.54 -0.51 4.01 4.20 2qniA1 TRP 131 H 0.25 0.65 -0.39 -0.55 7.97 7.93 2qniA1 TRP 131 HA 0.07 -0.07 0.48 -0.75 4.62 4.35 2qniA1 TRP 131 HB2 0.25 -0.11 0.11 -0.04 3.23 3.44 2qniA1 TRP 131 HB3 0.16 0.12 0.07 -0.04 3.23 3.54 2qniA1 TRP 131 HD1 0.06 -0.13 -0.18 -0.04 7.22 6.93 2qniA1 TRP 131 HE1 0.10 -0.00 -0.04 -0.04 10.20 10.22 2qniA1 TRP 131 HE3 0.06 0.02 -0.01 -0.04 7.59 7.62 2qniA1 TRP 131 HZ2 0.13 0.02 -0.04 -0.04 7.44 7.50 2qniA1 TRP 131 HZ3 -0.31 0.00 -0.22 -0.04 7.13 6.56 2qniA1 TRP 131 HH2 -0.33 -0.02 -0.08 -0.04 7.19 6.72 2qniA1 GLU 132 H 0.18 0.46 0.26 -0.55 8.60 8.96 2qniA1 GLU 132 HA 0.18 0.02 0.54 -0.75 4.29 4.27 2qniA1 GLU 132 HB2 0.12 -0.04 0.25 -0.04 2.09 2.38 2qniA1 GLU 132 HB3 0.17 -0.06 0.14 -0.04 1.99 2.20 2qniA1 GLU 132 HG2 0.15 0.12 -0.06 -0.04 2.34 2.51 2qniA1 GLU 132 HG3 0.12 0.01 0.06 -0.04 2.34 2.48 2qniA1 ARG 133 H 0.15 0.07 0.14 -0.55 8.46 8.28 2qniA1 ARG 133 HA 0.19 0.24 0.57 -0.75 4.34 4.58 2qniA1 ARG 133 HB2 0.06 -0.20 0.10 -0.04 1.90 1.82 2qniA1 ARG 133 HB3 0.03 0.26 0.05 -0.04 1.80 2.10 2qniA1 ARG 133 HG2 0.14 0.03 -0.49 -0.04 1.67 1.30 2qniA1 ARG 133 HG3 0.10 -0.03 -0.02 -0.04 1.67 1.68 2qniA1 ARG 133 HD2 0.05 0.07 -0.57 -0.04 3.22 2.72 2qniA1 ARG 133 HD3 0.06 -0.01 -0.12 -0.04 3.22 3.11 2qniA1 ALA 134 H -0.35 0.36 0.25 -0.55 8.40 8.11 2qniA1 ALA 134 HA -0.32 -0.01 0.46 -0.75 4.34 3.71 2qniA1 ALA 134 HB3 -1.11 0.02 0.09 -0.04 1.41 0.37 2qniA1 ILE 135 H -0.13 0.66 0.05 -0.55 8.25 8.29 2qniA1 ILE 135 HA -0.06 0.09 0.42 -0.75 4.18 3.87 2qniA1 ILE 135 HB -0.07 -0.00 -0.11 -0.04 1.89 1.68 2qniA1 ILE 135 HG12 -0.03 0.01 -0.04 -0.04 1.49 1.39 2qniA1 ILE 135 HG13 -0.03 -0.02 -0.01 -0.04 1.21 1.11 2qniA1 ILE 135 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.85 2qniA1 ILE 135 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 2qniA1 ASP 136 H 0.00 0.14 -0.34 -0.55 8.40 7.65 2qniA1 ASP 136 HA 0.01 0.09 0.50 -0.75 4.63 4.48 2qniA1 ASP 136 HB2 0.06 0.06 0.14 -0.04 2.71 2.93 2qniA1 ASP 136 HB3 0.05 0.01 0.00 -0.04 2.70 2.71 2qniA1 ALA 137 H 0.06 0.66 0.00 -0.55 8.40 8.57 2qniA1 ALA 137 HA 0.02 0.05 0.53 -0.75 4.34 4.18 2qniA1 ALA 137 HB3 0.13 -0.01 0.07 -0.04 1.41 1.57 2qniA1 GLN 138 H -0.01 0.65 -0.21 -0.55 8.47 8.36 2qniA1 GLN 138 HA -0.00 -0.00 0.39 -0.75 4.36 3.99 2qniA1 GLN 138 HB2 -0.01 0.01 0.10 -0.04 2.15 2.21 2qniA1 GLN 138 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 2qniA1 GLN 138 HG2 -0.05 -0.03 -0.21 -0.04 2.40 2.08 2qniA1 GLN 138 HG3 0.00 0.03 -0.10 -0.04 2.39 2.27 2qniA1 GLN 138 HE21 0.02 0.02 -0.08 -0.04 6.97 6.90 2qniA1 GLN 138 HE22 0.04 0.37 0.11 -0.04 7.69 8.17 2qniA1 ALA 139 H -0.02 0.48 -0.13 -0.55 8.40 8.18 2qniA1 ALA 139 HA -0.07 0.03 0.40 -0.75 4.34 3.95 2qniA1 ALA 139 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 2qniA1 ARG 140 H -0.02 0.53 -0.25 -0.55 8.46 8.17 2qniA1 ARG 140 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 2qniA1 ARG 140 HB2 -0.01 -0.05 0.11 -0.04 1.90 1.92 2qniA1 ARG 140 HB3 -0.04 0.07 0.23 -0.04 1.80 2.02 2qniA1 ARG 140 HG2 -0.09 0.22 -0.16 -0.04 1.67 1.60 2qniA1 ARG 140 HG3 -0.02 -0.12 0.03 -0.04 1.67 1.52 2qniA1 ARG 140 HD2 -0.18 0.03 -0.06 -0.04 3.22 2.98 2qniA1 ARG 140 HD3 0.02 -0.11 -0.02 -0.04 3.22 3.07 2qniA1 ILE 141 H -0.03 0.60 -0.00 -0.55 8.25 8.26 2qniA1 ILE 141 HA -0.02 0.08 0.43 -0.75 4.18 3.91 2qniA1 ILE 141 HB -0.01 -0.00 0.13 -0.04 1.89 1.96 2qniA1 ILE 141 HG12 0.01 -0.05 -0.15 -0.04 1.49 1.26 2qniA1 ILE 141 HG13 -0.05 -0.01 -0.11 -0.04 1.21 1.01 2qniA1 ILE 141 HG23 -0.03 0.06 0.05 -0.04 0.93 0.97 2qniA1 ILE 141 HD13 0.09 0.00 -0.08 -0.04 0.88 0.85 2qniA1 VAL 142 H -0.07 0.65 -0.14 -0.55 8.24 8.12 2qniA1 VAL 142 HA 0.02 0.02 0.40 -0.75 4.13 3.82 2qniA1 VAL 142 HB -0.21 0.07 0.14 -0.04 2.12 2.08 2qniA1 VAL 142 HG13 -0.51 -0.00 -0.12 -0.04 0.97 0.29 2qniA1 VAL 142 HG23 -0.39 0.01 0.02 -0.04 0.95 0.55 2qniA1 GLU 143 H -0.04 0.67 -0.08 -0.55 8.60 8.60 2qniA1 GLU 143 HA 0.02 0.00 0.43 -0.75 4.29 3.99 2qniA1 GLU 143 HB2 -0.01 -0.01 0.13 -0.04 2.09 2.16 2qniA1 GLU 143 HB3 -0.00 0.13 0.20 -0.04 1.99 2.28 2qniA1 GLU 143 HG2 0.02 -0.02 -0.20 -0.04 2.34 2.10 2qniA1 GLU 143 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 2qniA1 ALA 144 H 0.00 0.54 -0.24 -0.55 8.40 8.16 2qniA1 ALA 144 HA 0.04 -0.03 0.37 -0.75 4.34 3.97 2qniA1 ALA 144 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 2qniA1 VAL 145 H -0.05 0.67 -0.04 -0.55 8.24 8.27 2qniA1 VAL 145 HA -0.17 0.00 0.46 -0.75 4.13 3.67 2qniA1 VAL 145 HB -0.23 0.11 0.13 -0.04 2.12 2.09 2qniA1 VAL 145 HG13 -0.90 -0.01 -0.15 -0.04 0.97 -0.13 2qniA1 VAL 145 HG23 -0.54 0.01 -0.01 -0.04 0.95 0.37 2qniA1 LYS 146 H 0.13 0.71 -0.15 -0.55 8.42 8.55 2qniA1 LYS 146 HA 0.31 0.03 0.35 -0.75 4.32 4.25 2qniA1 LYS 146 HB2 0.32 0.07 0.06 -0.04 1.87 2.28 2qniA1 LYS 146 HB3 0.12 0.06 0.13 -0.04 1.79 2.07 2qniA1 LYS 146 HG2 0.12 -0.04 -0.26 -0.04 1.46 1.24 2qniA1 LYS 146 HG3 0.21 -0.00 -0.02 -0.04 1.46 1.61 2qniA1 LYS 146 HD2 0.04 0.04 -0.04 -0.04 1.69 1.68 2qniA1 LYS 146 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.61 2qniA1 LYS 146 HE2 0.06 0.03 -0.03 -0.04 2.99 3.02 2qniA1 LYS 146 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 2qniA1 ALA 147 H 0.08 0.60 -0.17 -0.55 8.40 8.36 2qniA1 ALA 147 HA 0.08 -0.01 0.35 -0.75 4.34 4.00 2qniA1 ALA 147 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 2qniA1 VAL 148 H 0.11 0.45 -0.22 -0.55 8.24 8.03 2qniA1 VAL 148 HA 0.10 -0.01 0.34 -0.75 4.13 3.80 2qniA1 VAL 148 HB 0.31 0.12 0.12 -0.04 2.12 2.64 2qniA1 VAL 148 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.80 2qniA1 VAL 148 HG23 0.17 0.01 -0.02 -0.04 0.95 1.07 2qniA1 LEU 149 H 0.12 0.64 -0.11 -0.55 8.37 8.47 2qniA1 LEU 149 HA 0.10 0.02 0.35 -0.75 4.35 4.07 2qniA1 LEU 149 HB2 0.09 0.05 0.08 -0.04 1.64 1.82 2qniA1 LEU 149 HB3 0.10 -0.03 -0.01 -0.04 1.64 1.65 2qniA1 LEU 149 HG 0.10 0.11 0.01 -0.04 1.64 1.82 2qniA1 LEU 149 HD13 -0.19 -0.03 -0.09 -0.04 0.93 0.59 2qniA1 LEU 149 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 2qniA1 ASP 150 H 0.12 0.69 -0.17 -0.55 8.40 8.48 2qniA1 ASP 150 HA 0.10 0.00 0.42 -0.75 4.63 4.39 2qniA1 ASP 150 HB2 0.08 0.12 0.14 -0.04 2.71 3.02 2qniA1 ASP 150 HB3 0.07 -0.11 -0.00 -0.04 2.70 2.62 2qniA1 ARG 151 H 0.10 0.38 -0.33 -0.55 8.46 8.05 2qniA1 ARG 151 HA 0.06 0.11 0.72 -0.75 4.34 4.47 2qniA1 ARG 151 HB2 0.05 -0.10 0.15 -0.04 1.90 1.95 2qniA1 ARG 151 HB3 0.05 -0.08 0.02 -0.04 1.80 1.75 2qniA1 ARG 151 HG2 0.08 0.32 0.11 -0.04 1.67 2.14 2qniA1 ARG 151 HG3 0.08 0.05 -0.10 -0.04 1.67 1.66 2qniA1 ARG 151 HD2 0.04 -0.07 -0.00 -0.04 3.22 3.15 2qniA1 ARG 151 HD3 0.05 -0.06 -0.02 -0.04 3.22 3.15 2qniA1 HIS 152 H 0.17 0.39 -0.52 -0.55 8.41 7.91 2qniA1 HIS 152 HA 0.01 -0.03 0.42 -0.75 4.63 4.27 2qniA1 HIS 152 HB2 0.03 0.05 0.04 -0.04 3.26 3.34 2qniA1 HIS 152 HB3 0.03 0.20 0.12 -0.04 3.20 3.51 2qniA1 HIS 152 HD2 -0.03 -0.12 -0.01 -0.04 6.97 6.77 2qniA1 HIS 152 HE1 -0.02 0.30 -0.07 -0.04 7.75 7.93 2qniA1 ASP 153 H -0.29 0.15 0.16 -0.55 8.40 7.87 2qniA1 ASP 153 HA -0.17 0.06 0.77 -0.75 4.63 4.54 2qniA1 ASP 153 HB2 -0.11 0.04 0.14 -0.04 2.71 2.74 2qniA1 ASP 153 HB3 -0.21 0.04 0.22 -0.04 2.70 2.71 2qniA1 ALA 154 H -0.14 0.16 0.09 -0.55 8.40 7.96 2qniA1 ALA 154 HA -0.07 0.24 0.15 -0.75 4.34 3.91 2qniA1 ALA 154 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 2qniA1 ARG 155 H -0.11 -0.08 -0.52 -0.55 8.46 7.19 2qniA1 ARG 155 HA -0.01 0.16 0.49 -0.75 4.34 4.23 2qniA1 ARG 155 HB2 -0.04 -0.02 -0.01 -0.04 1.90 1.79 2qniA1 ARG 155 HB3 -0.02 0.00 0.09 -0.04 1.80 1.83 2qniA1 ARG 155 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.62 2qniA1 ARG 155 HG3 -0.04 -0.10 -0.03 -0.04 1.67 1.47 2qniA1 ARG 155 HD2 -0.01 0.01 0.00 -0.04 3.22 3.17 2qniA1 ARG 155 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 2qniA1 GLN 156 H -0.12 0.52 -0.19 -0.55 8.47 8.13 2qniA1 GLN 156 HA 0.02 0.16 0.63 -0.75 4.36 4.41 2qniA1 GLN 156 HB2 0.07 0.01 0.11 -0.04 2.15 2.29 2qniA1 GLN 156 HB3 0.02 -0.02 0.02 -0.04 2.02 2.00 2qniA1 GLN 156 HG2 -0.09 -0.16 -0.02 -0.04 2.40 2.09 2qniA1 GLN 156 HG3 -0.08 -0.07 0.07 -0.04 2.39 2.26 2qniA1 GLN 156 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 2qniA1 GLN 156 HE22 -0.04 -0.08 -0.01 -0.04 7.69 7.52 2qniA1 PRO 157 HA 0.08 0.11 0.45 -0.51 4.44 4.57 2qniA1 PRO 157 HB2 0.07 -0.07 -0.04 -0.04 2.28 2.20 2qniA1 PRO 157 HB3 0.08 0.01 0.01 -0.04 2.02 2.08 2qniA1 PRO 157 HG2 0.05 0.12 0.09 -0.04 2.03 2.26 2qniA1 PRO 157 HG3 0.06 0.06 0.08 -0.04 2.03 2.18 2qniA1 PRO 157 HD2 0.04 0.08 0.29 -0.04 3.68 4.05 2qniA1 PRO 157 HD3 0.04 0.34 0.40 -0.04 3.65 4.39 2qniA1 ILE 158 H -0.03 0.30 0.27 -0.55 8.25 8.24 2qniA1 ILE 158 HA -0.10 0.29 1.09 -0.75 4.18 4.72 2qniA1 ILE 158 HB -0.19 0.12 -0.09 -0.04 1.89 1.68 2qniA1 ILE 158 HG12 -0.72 -0.08 -0.23 -0.04 1.49 0.42 2qniA1 ILE 158 HG13 -0.35 0.09 -0.00 -0.04 1.21 0.90 2qniA1 ILE 158 HG23 -0.40 -0.01 0.00 -0.04 0.93 0.49 2qniA1 ILE 158 HD13 -0.45 -0.03 -0.13 -0.04 0.88 0.23 2qniA1 ALA 159 H -0.20 0.58 0.44 -0.55 8.40 8.67 2qniA1 ALA 159 HA -0.12 0.12 0.90 -0.75 4.34 4.49 2qniA1 ALA 159 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 2qniA1 PHE 160 H 0.08 0.84 0.41 -0.55 8.34 9.12 2qniA1 PHE 160 HA -0.10 0.28 1.05 -0.75 4.62 5.10 2qniA1 PHE 160 HB2 -0.09 -0.05 0.23 -0.04 3.15 3.20 2qniA1 PHE 160 HB3 -0.12 -0.05 0.02 -0.04 3.06 2.88 2qniA1 PHE 160 HD2 0.02 0.09 -0.05 -0.04 7.28 7.30 2qniA1 PHE 160 HE2 -0.06 0.00 -0.09 -0.04 7.38 7.19 2qniA1 PHE 160 HZ -0.09 0.04 -0.07 -0.04 7.32 7.16 2qniA1 VAL 161 H -0.06 0.76 0.36 -0.55 8.24 8.75 2qniA1 VAL 161 HA -0.22 0.32 1.02 -0.75 4.13 4.50 2qniA1 VAL 161 HB -0.08 -0.04 0.01 -0.04 2.12 1.96 2qniA1 VAL 161 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.69 2qniA1 VAL 161 HG23 -0.04 0.02 -0.31 -0.04 0.95 0.57 2qniA1 GLY 162 H -0.27 0.69 0.25 -0.55 8.43 8.56 2qniA1 GLY 162 HA2 -0.36 0.01 0.70 -0.51 4.01 3.84 2qniA1 GLY 162 HA3 -0.12 0.01 0.31 -0.51 4.01 3.70 2qniA1 HIS 163 H 0.29 0.27 0.13 -0.55 8.41 8.55 2qniA1 HIS 163 HA 0.12 0.20 0.85 -0.75 4.63 5.04 2qniA1 HIS 163 HB2 0.14 -0.04 0.05 -0.04 3.26 3.37 2qniA1 HIS 163 HB3 0.12 -0.05 0.11 -0.04 3.20 3.33 2qniA1 HIS 163 HD2 0.11 0.17 -0.06 -0.04 6.97 7.14 2qniA1 HIS 163 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 2qniA1 GLY 164 H 0.08 0.19 0.21 -0.55 8.43 8.36 2qniA1 GLY 164 HA2 -0.02 0.18 0.37 -0.51 4.01 4.03 2qniA1 GLY 164 HA3 -0.09 0.14 0.33 -0.51 4.01 3.88 2qniA1 GLY 165 H 0.13 0.02 -0.05 -0.55 8.43 7.99 2qniA1 GLY 165 HA2 0.28 0.19 0.42 -0.51 4.01 4.39 2qniA1 GLY 165 HA3 0.09 0.01 0.33 -0.51 4.01 3.93 2qniA1 VAL 166 H 0.14 0.01 -0.01 -0.55 8.24 7.83 2qniA1 VAL 166 HA 0.11 0.09 0.44 -0.75 4.13 4.02 2qniA1 VAL 166 HB 0.07 0.09 -0.01 -0.04 2.12 2.23 2qniA1 VAL 166 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 2qniA1 VAL 166 HG23 0.22 0.02 -0.03 -0.04 0.95 1.12 2qniA1 GLY 167 H 0.23 0.22 -0.39 -0.55 8.43 7.94 2qniA1 GLY 167 HA2 -0.55 0.04 0.34 -0.51 4.01 3.33 2qniA1 GLY 167 HA3 0.25 0.11 0.22 -0.51 4.01 4.08 2qniA1 THR 168 H 0.26 0.46 -0.23 -0.55 8.28 8.23 2qniA1 THR 168 HA 0.31 0.08 0.49 -0.75 4.39 4.51 2qniA1 THR 168 HB 0.35 0.05 0.21 -0.04 4.32 4.89 2qniA1 THR 168 HG23 0.04 -0.05 -0.06 -0.04 1.22 1.10 2qniA1 LEU 169 H 0.19 0.31 -0.20 -0.55 8.37 8.12 2qniA1 LEU 169 HA 0.12 0.02 0.39 -0.75 4.35 4.13 2qniA1 LEU 169 HB2 0.08 0.09 0.12 -0.04 1.64 1.89 2qniA1 LEU 169 HB3 0.05 -0.05 0.04 -0.04 1.64 1.63 2qniA1 LEU 169 HG 0.27 0.17 0.05 -0.04 1.64 2.09 2qniA1 LEU 169 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.92 2qniA1 LEU 169 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 2qniA1 LEU 170 H -0.01 0.61 -0.13 -0.55 8.37 8.30 2qniA1 LEU 170 HA -0.02 0.01 0.45 -0.75 4.35 4.03 2qniA1 LEU 170 HB2 -0.15 -0.03 0.03 -0.04 1.64 1.45 2qniA1 LEU 170 HB3 -0.21 0.14 0.12 -0.04 1.64 1.65 2qniA1 LEU 170 HG -0.20 0.02 -0.26 -0.04 1.64 1.16 2qniA1 LEU 170 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.74 2qniA1 LEU 170 HD23 -0.45 -0.01 -0.10 -0.04 0.89 0.29 2qniA1 LYS 171 H -0.12 0.56 -0.17 -0.55 8.42 8.14 2qniA1 LYS 171 HA -0.49 -0.00 0.35 -0.75 4.32 3.42 2qniA1 LYS 171 HB2 -0.64 0.09 0.12 -0.04 1.87 1.40 2qniA1 LYS 171 HB3 -0.26 0.09 0.11 -0.04 1.79 1.68 2qniA1 LYS 171 HG2 -0.59 0.00 -0.09 -0.04 1.46 0.74 2qniA1 LYS 171 HG3 -1.55 -0.02 -0.01 -0.04 1.46 -0.16 2qniA1 LYS 171 HD2 -1.73 -0.05 -0.08 -0.04 1.69 -0.20 2qniA1 LYS 171 HD3 -0.46 -0.01 -0.05 -0.04 1.68 1.12 2qniA1 LYS 171 HE2 -1.28 0.07 -0.08 -0.04 2.99 1.66 2qniA1 LYS 171 HE3 -1.26 -0.17 -0.06 -0.04 2.99 1.45 2qniA1 CYS 172 H -0.06 0.56 -0.14 -0.55 8.50 8.32 2qniA1 CYS 172 HA -0.09 -0.01 0.38 -0.75 4.58 4.10 2qniA1 CYS 172 HB2 0.02 0.06 0.12 -0.04 2.97 3.12 2qniA1 CYS 172 HB3 -0.02 0.11 -0.23 -0.04 2.97 2.79 2qniA1 HIS 173 H 0.05 0.47 -0.16 -0.55 8.41 8.22 2qniA1 HIS 173 HA -0.09 -0.00 0.39 -0.75 4.63 4.18 2qniA1 HIS 173 HB2 -0.07 -0.09 0.10 -0.04 3.26 3.16 2qniA1 HIS 173 HB3 -0.08 0.16 0.21 -0.04 3.20 3.45 2qniA1 HIS 173 HD2 -0.24 0.01 -0.14 -0.04 6.97 6.55 2qniA1 HIS 173 HE1 -0.20 -0.05 -0.02 -0.04 7.75 7.44 2qniA1 ILE 174 H -0.04 0.57 -0.11 -0.55 8.25 8.12 2qniA1 ILE 174 HA -0.17 0.08 0.33 -0.75 4.18 3.67 2qniA1 ILE 174 HB -0.15 0.11 0.15 -0.04 1.89 1.96 2qniA1 ILE 174 HG12 0.21 -0.01 -0.01 -0.04 1.49 1.64 2qniA1 ILE 174 HG13 0.07 0.12 0.03 -0.04 1.21 1.40 2qniA1 ILE 174 HG23 0.03 -0.03 -0.07 -0.04 0.93 0.83 2qniA1 ILE 174 HD13 -0.56 -0.04 -0.15 -0.04 0.88 0.08 2qniA1 GLU 175 H -0.15 0.53 -0.18 -0.55 8.60 8.25 2qniA1 GLU 175 HA -0.10 -0.09 0.47 -0.75 4.29 3.82 2qniA1 GLU 175 HB2 -0.13 0.05 0.07 -0.04 2.09 2.04 2qniA1 GLU 175 HB3 -0.10 -0.07 0.05 -0.04 1.99 1.82 2qniA1 GLU 175 HG2 -0.12 0.12 -0.24 -0.04 2.34 2.06 2qniA1 GLU 175 HG3 -0.19 -0.01 -0.01 -0.04 2.34 2.09 2qniA1 GLY 176 H -0.18 0.42 -0.51 -0.55 8.43 7.61 2qniA1 GLY 176 HA2 -0.17 0.06 0.30 -0.51 4.01 3.69 2qniA1 GLY 176 HA3 -0.12 -0.06 0.42 -0.51 4.01 3.74 2qniA1 ARG 177 H -0.10 0.42 -0.11 -0.55 8.46 8.12 2qniA1 ARG 177 HA -0.06 0.08 0.81 -0.75 4.34 4.41 2qniA1 ARG 177 HB2 -0.06 -0.10 0.06 -0.04 1.90 1.77 2qniA1 ARG 177 HB3 -0.07 0.05 -0.11 -0.04 1.80 1.63 2qniA1 ARG 177 HG2 -0.08 0.08 0.04 -0.04 1.67 1.66 2qniA1 ARG 177 HG3 -0.06 0.16 -0.17 -0.04 1.67 1.57 2qniA1 ARG 177 HD2 -0.07 -0.05 -0.05 -0.04 3.22 3.01 2qniA1 ARG 177 HD3 -0.09 0.04 -0.07 -0.04 3.22 3.05 2qniA1 GLY 178 H -0.05 0.05 0.09 -0.55 8.43 7.98 2qniA1 GLY 178 HA2 -0.04 0.04 0.44 -0.51 4.01 3.94 2qniA1 GLY 178 HA3 -0.05 0.00 0.28 -0.51 4.01 3.74 2qniA1 ILE 179 H -0.03 0.04 0.12 -0.55 8.25 7.83 2qniA1 ILE 179 HA 0.04 0.07 0.47 -0.75 4.18 4.01 2qniA1 ILE 179 HB -0.04 -0.03 0.17 -0.04 1.89 1.95 2qniA1 ILE 179 HG12 0.02 0.03 0.02 -0.04 1.49 1.53 2qniA1 ILE 179 HG13 -0.01 0.02 0.05 -0.04 1.21 1.23 2qniA1 ILE 179 HG23 0.09 0.01 -0.11 -0.04 0.93 0.87 2qniA1 ILE 179 HD13 -0.08 -0.03 -0.09 -0.04 0.88 0.65 2qniA1 SER 180 H 0.04 0.29 0.21 -0.55 8.46 8.45 2qniA1 SER 180 HA 0.00 0.07 0.38 -0.75 4.49 4.19 2qniA1 SER 180 HB2 -0.07 -0.07 0.10 -0.04 3.95 3.86 2qniA1 SER 180 HB3 -0.05 0.06 -0.27 -0.04 3.93 3.63 2qniA1 ARG 181 H -0.21 0.09 0.07 -0.55 8.46 7.85 2qniA1 ARG 181 HA -1.30 0.10 0.46 -0.75 4.34 2.85 2qniA1 ARG 181 HB2 -0.42 0.00 0.07 -0.04 1.90 1.51 2qniA1 ARG 181 HB3 -0.24 0.01 -0.00 -0.04 1.80 1.53 2qniA1 ARG 181 HG2 -0.29 0.03 -0.02 -0.04 1.67 1.35 2qniA1 ARG 181 HG3 -0.81 0.01 0.03 -0.04 1.67 0.85 2qniA1 ARG 181 HD2 0.11 0.01 -0.22 -0.04 3.22 3.08 2qniA1 ARG 181 HD3 -0.05 0.00 -0.06 -0.04 3.22 3.07 2qniA1 SER 182 H -0.38 0.11 0.04 -0.55 8.46 7.68 2qniA1 SER 182 HA -0.13 0.09 0.21 -0.75 4.49 3.90 2qniA1 SER 182 HB2 -0.10 -0.09 -0.22 -0.04 3.95 3.50 2qniA1 SER 182 HB3 -0.07 0.17 0.27 -0.04 3.93 4.26 2qniA1 GLN 185 HA -0.94 -0.01 0.12 -0.75 4.36 2.78 2qniA1 GLN 185 HB2 -0.75 0.04 -0.01 -0.04 2.15 1.39 2qniA1 GLN 185 HB3 -2.14 -0.01 0.06 -0.04 2.02 -0.11 2qniA1 GLN 185 HG2 -0.52 -0.07 0.05 -0.04 2.40 1.81 2qniA1 GLN 185 HG3 -0.36 0.00 -0.12 -0.04 2.39 1.88 2qniA1 GLN 185 HE21 -0.26 0.02 0.06 -0.04 6.97 6.76 2qniA1 GLN 185 HE22 -0.20 -0.09 0.04 -0.04 7.69 7.40 2qniA1 PRO 186 HA -0.07 0.03 0.55 -0.51 4.44 4.44 2qniA1 PRO 186 HB2 -0.02 0.10 -0.15 -0.04 2.28 2.17 2qniA1 PRO 186 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 2qniA1 PRO 186 HG2 0.05 0.04 -0.10 -0.04 2.03 1.98 2qniA1 PRO 186 HG3 0.04 0.06 0.00 -0.04 2.03 2.09 2qniA1 PRO 186 HD2 -0.13 0.06 0.01 -0.04 3.68 3.58 2qniA1 PRO 186 HD3 -0.06 0.15 0.05 -0.04 3.65 3.75 2qniA1 ALA 187 H -0.03 0.08 0.14 -0.55 8.40 8.04 2qniA1 ALA 187 HA -0.05 0.00 0.36 -0.75 4.34 3.90 2qniA1 ALA 187 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 2qniA1 GLY 188 H -0.03 0.08 0.14 -0.55 8.43 8.07 2qniA1 GLY 188 HA2 -0.00 -0.10 0.31 -0.51 4.01 3.71 2qniA1 GLY 188 HA3 -0.00 0.22 0.73 -0.51 4.01 4.45 2qniA1 GLY 189 H -0.09 0.19 -0.13 -0.55 8.43 7.86 2qniA1 GLY 189 HA2 -0.16 -0.01 0.24 -0.51 4.01 3.56 2qniA1 GLY 189 HA3 -0.15 0.22 0.49 -0.51 4.01 4.05 2qniA1 GLY 190 H -0.08 0.39 -0.47 -0.55 8.43 7.72 2qniA1 GLY 190 HA2 0.03 0.29 0.27 -0.51 4.01 4.09 2qniA1 GLY 190 HA3 0.04 -0.02 0.44 -0.51 4.01 3.96 2qniA1 ASN 191 H 0.00 -0.03 -0.10 -0.55 8.53 7.85 2qniA1 ASN 191 HA 0.11 0.29 0.86 -0.75 4.76 5.26 2qniA1 ASN 191 HB2 -0.09 -0.11 -0.07 -0.04 2.88 2.58 2qniA1 ASN 191 HB3 0.35 0.00 -0.10 -0.04 2.79 3.01 2qniA1 ASN 191 HD21 -0.09 0.20 -0.24 -0.04 7.03 6.85 2qniA1 ASN 191 HD22 -0.24 -0.13 -0.15 -0.04 7.74 7.18 2qniA1 LEU 192 H 0.12 0.62 0.41 -0.55 8.37 8.97 2qniA1 LEU 192 HA 0.18 0.32 1.10 -0.75 4.35 5.19 2qniA1 LEU 192 HB2 -0.43 0.07 0.05 -0.04 1.64 1.29 2qniA1 LEU 192 HB3 -0.19 -0.04 -0.18 -0.04 1.64 1.19 2qniA1 LEU 192 HG -0.46 0.08 0.01 -0.04 1.64 1.23 2qniA1 LEU 192 HD13 -1.62 -0.02 -0.31 -0.04 0.93 -1.06 2qniA1 LEU 192 HD23 -0.89 -0.01 -0.16 -0.04 0.89 -0.20 2qniA1 PHE 193 H -0.51 0.51 0.38 -0.55 8.34 8.17 2qniA1 PHE 193 HA -0.46 0.14 0.37 -0.75 4.62 3.92 2qniA1 PHE 193 HB2 -0.42 0.12 0.08 -0.04 3.15 2.88 2qniA1 PHE 193 HB3 -0.87 0.01 -0.10 -0.04 3.06 2.05 2qniA1 PHE 193 HD2 -1.22 0.04 -0.27 -0.04 7.28 5.79 2qniA1 PHE 193 HE2 -0.46 -0.02 -0.15 -0.04 7.38 6.71 2qniA1 PHE 193 HZ -0.51 -0.04 -0.13 -0.04 7.32 6.60 2qniA1 ARG 194 H -0.03 0.14 0.20 -0.55 8.46 8.21 2qniA1 ARG 194 HA -0.16 0.35 1.06 -0.75 4.34 4.84 2qniA1 ARG 194 HB2 -0.25 -0.05 -0.04 -0.04 1.90 1.53 2qniA1 ARG 194 HB3 0.05 -0.09 0.09 -0.04 1.80 1.81 2qniA1 ARG 194 HG2 0.17 -0.03 -0.16 -0.04 1.67 1.61 2qniA1 ARG 194 HG3 0.00 0.14 -0.10 -0.04 1.67 1.66 2qniA1 ARG 194 HD2 0.15 0.09 -0.10 -0.04 3.22 3.31 2qniA1 ARG 194 HD3 0.42 -0.07 -0.07 -0.04 3.22 3.46 2qniA1 PHE 195 H -0.19 0.74 0.35 -0.55 8.34 8.69 2qniA1 PHE 195 HA 0.13 0.13 0.71 -0.75 4.62 4.83 2qniA1 PHE 195 HB2 0.12 0.04 0.06 -0.04 3.15 3.33 2qniA1 PHE 195 HB3 0.22 0.05 -0.13 -0.04 3.06 3.16 2qniA1 PHE 195 HD2 -0.04 0.07 -0.31 -0.04 7.28 6.96 2qniA1 PHE 195 HE2 -0.32 -0.00 -0.25 -0.04 7.38 6.77 2qniA1 PHE 195 HZ -0.40 -0.01 -0.15 -0.04 7.32 6.73 2qniA1 SER 196 H 0.15 0.19 0.13 -0.55 8.46 8.38 2qniA1 SER 196 HA -0.65 0.12 0.68 -0.75 4.49 3.88 2qniA1 SER 196 HB2 -0.24 0.08 0.10 -0.04 3.95 3.85 2qniA1 SER 196 HB3 0.01 0.07 0.16 -0.04 3.93 4.13 2qniA1 ILE 197 H -0.22 0.28 0.25 -0.55 8.25 8.02 2qniA1 ILE 197 HA 0.09 0.09 0.47 -0.75 4.18 4.08 2qniA1 ILE 197 HB -0.02 0.01 0.10 -0.04 1.89 1.94 2qniA1 ILE 197 HG12 -0.19 -0.06 -0.01 -0.04 1.49 1.20 2qniA1 ILE 197 HG13 -0.24 -0.08 0.12 -0.04 1.21 0.97 2qniA1 ILE 197 HG23 0.08 0.01 -0.11 -0.04 0.93 0.87 2qniA1 ILE 197 HD13 -0.10 0.06 0.11 -0.04 0.88 0.91 2qniA1 ALA 198 H -0.02 0.08 -0.05 -0.55 8.40 7.87 2qniA1 ALA 198 HA 0.07 0.10 0.33 -0.75 4.34 4.08 2qniA1 ALA 198 HB3 0.02 -0.00 0.03 -0.04 1.41 1.41 2qniA1 GLU 199 H 0.04 -0.05 -0.35 -0.55 8.60 7.70 2qniA1 GLU 199 HA 0.04 0.12 0.22 -0.75 4.29 3.91 2qniA1 GLU 199 HB2 0.07 -0.08 0.00 -0.04 2.09 2.04 2qniA1 GLU 199 HB3 0.03 0.26 -0.10 -0.04 1.99 2.14 2qniA1 GLU 199 HG2 0.02 -0.16 -0.03 -0.04 2.34 2.13 2qniA1 GLU 199 HG3 0.03 0.01 -0.02 -0.04 2.34 2.31 2qniA1 PHE 200 H 0.28 0.24 -0.37 -0.55 8.34 7.94 2qniA1 PHE 200 HA 0.06 0.01 0.32 -0.75 4.62 4.25 2qniA1 PHE 200 HB2 0.29 0.02 0.07 -0.04 3.15 3.48 2qniA1 PHE 200 HB3 0.16 0.15 0.09 -0.04 3.06 3.42 2qniA1 PHE 200 HD2 -0.01 0.02 -0.14 -0.04 7.28 7.11 2qniA1 PHE 200 HE2 -0.07 -0.06 -0.07 -0.04 7.38 7.13 2qniA1 PHE 200 HZ -0.15 0.01 0.04 -0.04 7.32 7.18 2qniA1 SER 201 H 0.23 0.30 -0.39 -0.55 8.46 8.05 2qniA1 SER 201 HA 0.03 -0.01 0.36 -0.75 4.49 4.12 2qniA1 ALA 203 HA -0.10 -0.14 0.26 -0.75 4.34 3.60 2qniA1 ALA 203 HB3 -0.04 -0.05 0.08 -0.04 1.41 1.35 2qniA1 ALA 204 H -0.09 -0.06 0.09 -0.55 8.40 7.80 2qniA1 ALA 204 HA -0.13 0.20 0.21 -0.75 4.34 3.87 2qniA1 ALA 204 HB3 -0.08 -0.00 0.01 -0.04 1.41 1.30 2qniA1 ALA 205 H -0.07 0.47 0.26 -0.55 8.40 8.51 2qniA1 ALA 205 HA -0.01 0.07 0.62 -0.75 4.34 4.27 2qniA1 ALA 205 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 2qniA1 THR 208 HA 0.06 -0.06 0.31 -0.75 4.39 3.95 2qniA1 THR 208 HB 0.06 0.06 0.13 -0.04 4.32 4.53 2qniA1 THR 208 HG23 0.03 -0.05 0.10 -0.04 1.22 1.26 2qniA1 CYS 209 H 0.02 0.09 0.21 -0.55 8.50 8.27 2qniA1 CYS 209 HA -0.01 0.03 0.52 -0.75 4.58 4.36 2qniA1 CYS 209 HB2 0.03 -0.02 0.17 -0.04 2.97 3.11 2qniA1 CYS 209 HB3 0.05 -0.03 0.15 -0.04 2.97 3.11 2qniA1 ASP 210 H -0.02 0.02 0.17 -0.55 8.40 8.02 2qniA1 ASP 210 HA -0.09 0.07 0.57 -0.75 4.63 4.43 2qniA1 ASP 210 HB2 0.04 -0.04 0.05 -0.04 2.71 2.72 2qniA1 ASP 210 HB3 0.06 0.04 0.09 -0.04 2.70 2.85 2qniA1 TRP 211 H 0.12 0.06 0.10 -0.55 7.97 7.70 2qniA1 TRP 211 HA 0.03 0.28 0.51 -0.75 4.62 4.68 2qniA1 TRP 211 HB2 -0.01 -0.07 0.07 -0.04 3.23 3.18 2qniA1 TRP 211 HB3 0.01 -0.05 -0.08 -0.04 3.23 3.08 2qniA1 TRP 211 HD1 -0.06 -0.06 -0.12 -0.04 7.22 6.94 2qniA1 TRP 211 HE1 -0.09 0.07 -0.07 -0.04 10.20 10.07 2qniA1 TRP 211 HE3 0.09 -0.05 -0.38 -0.04 7.59 7.21 2qniA1 TRP 211 HZ2 0.06 -0.02 -0.33 -0.04 7.44 7.10 2qniA1 TRP 211 HZ3 0.24 0.10 -0.25 -0.04 7.13 7.17 2qniA1 TRP 211 HH2 0.35 -0.11 -0.20 -0.04 7.19 7.19 2qniA1 THR 212 H 0.12 0.52 0.41 -0.55 8.28 8.79 2qniA1 THR 212 HA 0.12 0.08 0.75 -0.75 4.39 4.59 2qniA1 THR 212 HB 0.07 0.08 -0.18 -0.04 4.32 4.26 2qniA1 THR 212 HG23 -0.21 0.04 -0.02 -0.04 1.22 0.99 2qniA1 ALA 213 H 0.11 0.09 0.07 -0.55 8.40 8.13 2qniA1 ALA 213 HA 0.09 0.29 0.35 -0.75 4.34 4.33 2qniA1 ALA 213 HB3 0.10 0.01 0.04 -0.04 1.41 1.52 2qniA1 GLU 215 HA 0.26 0.02 0.28 -0.75 4.29 4.09 2qniA1 GLU 215 HB2 0.11 -0.03 0.07 -0.04 2.09 2.20 2qniA1 GLU 215 HB3 0.13 0.11 0.18 -0.04 1.99 2.37 2qniA1 GLU 215 HG2 0.11 0.02 -0.36 -0.04 2.34 2.07 2qniA1 GLU 215 HG3 0.08 -0.04 -0.05 -0.04 2.34 2.29 2qniA1 THR 216 H 0.25 0.39 -0.65 -0.55 8.28 7.72 2qniA1 THR 216 HA 0.16 0.19 0.86 -0.75 4.39 4.84 2qniA1 THR 216 HB 0.12 -0.06 0.11 -0.04 4.32 4.46 2qniA1 THR 216 HG23 0.10 -0.01 -0.17 -0.04 1.22 1.10 2qniA1 TRP 217 H 0.50 0.19 0.16 -0.55 7.97 8.27 2qniA1 TRP 217 HA 0.05 0.02 0.43 -0.75 4.62 4.37 2qniA1 TRP 217 HB2 -0.04 0.21 0.00 -0.04 3.23 3.36 2qniA1 TRP 217 HB3 -0.14 0.01 0.02 -0.04 3.23 3.08 2qniA1 TRP 217 HD1 -0.04 0.03 -0.00 -0.04 7.22 7.17 2qniA1 TRP 217 HE1 -0.08 0.03 -0.04 -0.04 10.20 10.07 2qniA1 TRP 217 HE3 -2.45 0.05 -0.14 -0.04 7.59 5.01 2qniA1 TRP 217 HZ2 -0.14 0.03 -0.05 -0.04 7.44 7.23 2qniA1 TRP 217 HZ3 -0.63 0.09 -0.13 -0.04 7.13 6.42 2qniA1 TRP 217 HH2 -0.20 0.11 -0.09 -0.04 7.19 6.97 2qniA1 GLN 218 H -0.40 0.14 0.17 -0.55 8.47 7.84 2qniA1 GLN 218 HA -0.09 0.18 0.54 -0.75 4.36 4.25 2qniA1 GLN 218 HB2 -0.17 -0.02 0.09 -0.04 2.15 2.01 2qniA1 GLN 218 HB3 -0.13 -0.02 0.17 -0.04 2.02 2.01 2qniA1 GLY 219 H -2.21 0.11 -0.44 -0.55 8.43 5.34 2qniA1 GLY 219 HA2 -0.73 0.12 0.15 -0.51 4.01 3.04 2qniA1 GLY 219 HA3 -2.38 0.05 0.08 -0.51 4.01 1.26