============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 1 1.000 34.162 24.125-104.447 -99.200 -91.000 HIS 2 0.900 40.949 27.173 -99.947 -99.200 -91.000 TYR 6 0.840 38.748 38.179-110.847 -99.200 -91.000 PHE 9 1.000 36.863 34.094-117.309 -99.200 -91.000 PHE 18 1.000 48.842 45.012-106.389 -99.200 -91.000 PHE 23 1.000 40.489 50.984-112.739 -99.200 -91.000 PHE 24 1.000 37.156 48.036-109.707 -99.200 -91.000 TYR 38 0.840 30.193 43.556-124.469 -99.200 -91.000 HIS 47 0.900 27.189 27.226-123.374 -99.200 -91.000 HIS 51 0.900 36.589 37.023-120.279 -99.200 -91.000 HIS 52 0.900 29.975 37.236-124.408 -99.200 -91.000 TRP 62 1.040 23.778 44.541-108.615 -99.200 -91.000 TRP6 62 1.020 24.924 45.122-106.661 -99.200 -91.000 TRP 71 1.040 12.387 39.913 -97.438 -99.200 -91.000 TRP6 71 1.020 13.652 39.978 -95.453 -99.200 -91.000 TYR 88 0.840 28.537 43.607 -95.812 -99.200 -91.000 PHE 97 1.000 27.369 41.474-106.165 -99.200 -91.000 TRP 102 1.040 37.282 47.286-115.020 -99.200 -91.000 TRP6 102 1.020 39.320 46.098-114.920 -99.200 -91.000 PHE 103 1.000 39.290 39.653-115.665 -99.200 -91.000 HIS 104 0.900 34.384 37.883-116.051 -99.200 -91.000 PHE 110 1.000 39.016 48.179-123.798 -99.200 -91.000 TYR 118 0.840 44.556 49.664-117.218 -99.200 -91.000 PHE 122 1.000 45.676 51.234-111.735 -99.200 -91.000 TRP 125 1.040 50.489 55.353-112.091 -99.200 -91.000 TRP6 125 1.020 48.568 55.585-110.807 -99.200 -91.000 TYR 132 0.840 60.245 58.519-105.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qijB1 PHE 1 HA -0.18 -0.03 0.14 -0.75 4.62 3.79 2qijB1 PHE 1 HB2 -0.03 -0.06 -0.06 -0.04 3.15 2.96 2qijB1 PHE 1 HB3 -0.04 0.01 0.04 -0.04 3.06 3.02 2qijB1 PHE 1 HD2 -0.03 -0.02 -0.06 -0.04 7.28 7.13 2qijB1 PHE 1 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 2qijB1 PHE 1 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26 2qijB1 HIS 2 H 0.16 0.12 0.02 -0.55 8.41 8.16 2qijB1 HIS 2 HA 0.10 0.23 0.88 -0.75 4.63 5.08 2qijB1 HIS 2 HB2 0.05 -0.03 0.20 -0.04 3.26 3.45 2qijB1 HIS 2 HB3 0.04 -0.02 0.06 -0.04 3.20 3.24 2qijB1 HIS 2 HD2 0.04 0.02 -0.03 -0.04 6.97 6.95 2qijB1 HIS 2 HE1 0.02 0.00 -0.03 -0.04 7.75 7.70 2qijB1 ILE 3 H 0.12 0.32 -0.04 -0.55 8.25 8.10 2qijB1 ILE 3 HA -0.01 0.15 0.94 -0.75 4.18 4.51 2qijB1 ILE 3 HB 0.00 0.06 0.09 -0.04 1.89 1.99 2qijB1 ILE 3 HG12 -0.27 0.00 -0.10 -0.04 1.49 1.08 2qijB1 ILE 3 HG13 -0.27 -0.06 -0.33 -0.04 1.21 0.50 2qijB1 ILE 3 HG23 -0.06 -0.02 -0.34 -0.04 0.93 0.48 2qijB1 ILE 3 HD13 -0.61 0.02 -0.07 -0.04 0.88 0.18 2qijB1 ASP 4 H 0.02 0.21 0.20 -0.55 8.40 8.27 2qijB1 ASP 4 HA 0.07 0.23 0.73 -0.75 4.63 4.91 2qijB1 ASP 4 HB2 0.05 0.12 0.13 -0.04 2.71 2.97 2qijB1 ASP 4 HB3 0.05 -0.05 0.28 -0.04 2.70 2.93 2qijB1 PRO 5 HA -0.04 0.09 0.21 -0.51 4.44 4.19 2qijB1 PRO 5 HB2 -0.37 0.04 0.01 -0.04 2.28 1.92 2qijB1 PRO 5 HB3 -0.08 0.07 0.07 -0.04 2.02 2.04 2qijB1 PRO 5 HG2 0.04 -0.01 -0.10 -0.04 2.03 1.92 2qijB1 PRO 5 HG3 0.03 0.09 0.03 -0.04 2.03 2.13 2qijB1 PRO 5 HD2 0.14 -0.01 0.24 -0.04 3.68 4.00 2qijB1 PRO 5 HD3 0.04 0.32 0.24 -0.04 3.65 4.22 2qijB1 TYR 6 H 0.18 -0.11 -0.84 -0.55 8.29 6.97 2qijB1 TYR 6 HA 0.02 0.32 0.98 -0.75 4.56 5.12 2qijB1 TYR 6 HB2 -0.11 -0.19 -0.35 -0.04 3.06 2.37 2qijB1 TYR 6 HB3 -0.24 -0.01 -0.44 -0.04 2.98 2.25 2qijB1 TYR 6 HD2 -0.77 -0.03 -0.17 -0.04 7.15 6.14 2qijB1 TYR 6 HE2 -0.32 0.04 -0.12 -0.04 6.85 6.41 2qijB1 LYS 7 H 0.08 0.15 0.01 -0.55 8.42 8.10 2qijB1 LYS 7 HA 0.06 0.21 0.44 -0.75 4.32 4.27 2qijB1 LYS 7 HB2 0.02 0.00 0.25 -0.04 1.87 2.10 2qijB1 LYS 7 HB3 -0.01 0.02 0.09 -0.04 1.79 1.85 2qijB1 LYS 7 HG2 0.02 0.03 0.05 -0.04 1.46 1.53 2qijB1 LYS 7 HG3 0.03 -0.04 0.11 -0.04 1.46 1.52 2qijB1 LYS 7 HD2 0.00 -0.01 0.08 -0.04 1.69 1.72 2qijB1 LYS 7 HD3 -0.00 0.03 0.03 -0.04 1.68 1.69 2qijB1 LYS 7 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 2qijB1 LYS 7 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 2qijB1 GLU 8 H -0.04 0.13 -0.08 -0.55 8.60 8.06 2qijB1 GLU 8 HA -0.19 0.01 0.35 -0.75 4.29 3.70 2qijB1 GLU 8 HB2 -0.13 0.02 -0.07 -0.04 2.09 1.87 2qijB1 GLU 8 HB3 -1.10 0.05 -0.17 -0.04 1.99 0.73 2qijB1 GLU 8 HG2 -0.31 -0.00 0.04 -0.04 2.34 2.03 2qijB1 GLU 8 HG3 -0.17 -0.01 0.03 -0.04 2.34 2.14 2qijB1 PHE 9 H 0.21 0.14 -0.61 -0.55 8.34 7.52 2qijB1 PHE 9 HA 0.06 0.07 0.74 -0.75 4.62 4.74 2qijB1 PHE 9 HB2 0.24 0.07 0.08 -0.04 3.15 3.49 2qijB1 PHE 9 HB3 0.36 -0.06 0.16 -0.04 3.06 3.48 2qijB1 PHE 9 HD2 -0.43 0.04 -0.05 -0.04 7.28 6.80 2qijB1 PHE 9 HE2 -0.34 -0.08 -0.25 -0.04 7.38 6.67 2qijB1 PHE 9 HZ -0.22 0.25 -0.24 -0.04 7.32 7.08 2qijB1 GLY 10 H 0.07 0.54 -0.17 -0.55 8.43 8.32 2qijB1 GLY 10 HA2 0.09 -0.04 0.35 -0.51 4.01 3.89 2qijB1 GLY 10 HA3 0.13 -0.07 0.36 -0.51 4.01 3.92 2qijB1 ALA 11 H 0.14 0.54 -0.14 -0.55 8.40 8.39 2qijB1 ALA 11 HA 0.10 0.13 0.68 -0.75 4.34 4.49 2qijB1 ALA 11 HB3 0.06 0.01 -0.09 -0.04 1.41 1.36 2qijB1 THR 12 H -0.05 0.30 0.16 -0.55 8.28 8.14 2qijB1 THR 12 HA 0.03 0.10 0.69 -0.75 4.39 4.46 2qijB1 THR 12 HB -0.00 -0.02 0.04 -0.04 4.32 4.30 2qijB1 THR 12 HG23 0.03 0.05 -0.32 -0.04 1.22 0.94 2qijB1 VAL 13 H -0.03 0.16 0.11 -0.55 8.24 7.93 2qijB1 VAL 13 HA -0.43 0.13 0.25 -0.75 4.13 3.32 2qijB1 VAL 13 HB -0.02 0.00 0.09 -0.04 2.12 2.16 2qijB1 VAL 13 HG13 -0.03 -0.00 0.07 -0.04 0.97 0.97 2qijB1 VAL 13 HG23 -0.11 0.05 -0.13 -0.04 0.95 0.71 2qijB1 GLU 14 H -0.07 0.04 -0.21 -0.55 8.60 7.82 2qijB1 GLU 14 HA -0.16 0.11 0.27 -0.75 4.29 3.76 2qijB1 GLU 14 HB2 -0.01 -0.05 -0.01 -0.04 2.09 1.98 2qijB1 GLU 14 HB3 -0.02 0.09 -0.01 -0.04 1.99 2.01 2qijB1 GLU 14 HG2 -0.02 0.06 0.00 -0.04 2.34 2.34 2qijB1 GLU 14 HG3 -0.07 0.05 0.02 -0.04 2.34 2.29 2qijB1 LEU 15 H -0.05 0.10 -0.43 -0.55 8.37 7.44 2qijB1 LEU 15 HA 0.18 0.13 0.42 -0.75 4.35 4.33 2qijB1 LEU 15 HB2 0.08 0.01 0.05 -0.04 1.64 1.73 2qijB1 LEU 15 HB3 0.00 -0.13 0.21 -0.04 1.64 1.68 2qijB1 LEU 15 HG 0.07 0.03 -0.26 -0.04 1.64 1.44 2qijB1 LEU 15 HD13 0.15 0.00 -0.15 -0.04 0.93 0.89 2qijB1 LEU 15 HD23 0.11 -0.01 0.03 -0.04 0.89 0.97 2qijB1 LEU 16 H -0.18 0.37 0.06 -0.55 8.37 8.07 2qijB1 LEU 16 HA -0.04 0.05 0.29 -0.75 4.35 3.89 2qijB1 LEU 16 HB2 -0.60 -0.06 0.03 -0.04 1.64 0.97 2qijB1 LEU 16 HB3 -0.44 0.03 -0.04 -0.04 1.64 1.15 2qijB1 LEU 16 HG -0.21 -0.04 -0.03 -0.04 1.64 1.32 2qijB1 LEU 16 HD13 -0.26 -0.01 -0.06 -0.04 0.93 0.56 2qijB1 LEU 16 HD23 0.41 0.02 0.02 -0.04 0.89 1.30 2qijB1 SER 17 H -0.19 0.05 -1.40 -0.55 8.46 6.38 2qijB1 SER 17 HA -0.21 -0.02 0.32 -0.75 4.49 3.83 2qijB1 SER 17 HB2 -0.31 -0.15 0.02 -0.04 3.95 3.47 2qijB1 SER 17 HB3 -0.40 0.41 0.15 -0.04 3.93 4.05 2qijB1 PHE 18 H -0.53 0.24 0.03 -0.55 8.34 7.53 2qijB1 PHE 18 HA 0.01 -0.03 0.16 -0.75 4.62 4.00 2qijB1 PHE 18 HB2 0.06 0.04 -0.01 -0.04 3.15 3.20 2qijB1 PHE 18 HB3 0.12 0.02 0.05 -0.04 3.06 3.22 2qijB1 PHE 18 HD2 0.02 0.10 0.08 -0.04 7.28 7.43 2qijB1 PHE 18 HE2 0.00 -0.05 0.01 -0.04 7.38 7.30 2qijB1 PHE 18 HZ -0.00 -0.07 0.00 -0.04 7.32 7.21 2qijB1 LEU 19 H -0.16 0.18 -0.86 -0.55 8.37 6.99 2qijB1 LEU 19 HA -0.81 0.02 0.48 -0.75 4.35 3.30 2qijB1 LEU 19 HB2 -0.33 0.23 0.16 -0.04 1.64 1.66 2qijB1 LEU 19 HB3 -0.98 -0.06 -0.01 -0.04 1.64 0.55 2qijB1 LEU 19 HG -0.64 -0.02 -0.05 -0.04 1.64 0.89 2qijB1 LEU 19 HD13 -1.73 -0.03 -0.03 -0.04 0.93 -0.89 2qijB1 LEU 19 HD23 -2.18 0.00 -0.05 -0.04 0.89 -1.38 2qijB1 PRO 20 HA 0.08 0.06 0.52 -0.51 4.44 4.59 2qijB1 PRO 20 HB2 0.15 -0.13 -0.00 -0.04 2.28 2.25 2qijB1 PRO 20 HB3 0.16 0.10 0.13 -0.04 2.02 2.36 2qijB1 PRO 20 HG2 0.23 -0.11 0.10 -0.04 2.03 2.21 2qijB1 PRO 20 HG3 0.37 0.09 0.11 -0.04 2.03 2.56 2qijB1 PRO 20 HD2 -0.42 0.01 0.28 -0.04 3.68 3.51 2qijB1 PRO 20 HD3 0.24 0.47 0.40 -0.04 3.65 4.73 2qijB1 SER 21 H 0.09 0.14 0.16 -0.55 8.46 8.31 2qijB1 SER 21 HA 0.13 0.08 0.37 -0.75 4.49 4.32 2qijB1 SER 21 HB2 0.07 0.04 -0.01 -0.04 3.95 4.00 2qijB1 SER 21 HB3 0.03 0.02 0.12 -0.04 3.93 4.06 2qijB1 ASP 22 H 0.11 0.03 -0.15 -0.55 8.40 7.85 2qijB1 ASP 22 HA 0.09 0.05 0.33 -0.75 4.63 4.34 2qijB1 ASP 22 HB2 0.07 0.01 0.05 -0.04 2.71 2.80 2qijB1 ASP 22 HB3 0.08 -0.07 0.08 -0.04 2.70 2.75 2qijB1 PHE 23 H 0.21 0.56 -0.43 -0.55 8.34 8.13 2qijB1 PHE 23 HA -0.12 -0.04 0.34 -0.75 4.62 4.04 2qijB1 PHE 23 HB2 -0.21 -0.09 0.10 -0.04 3.15 2.91 2qijB1 PHE 23 HB3 -0.53 0.18 0.04 -0.04 3.06 2.71 2qijB1 PHE 23 HD2 -1.12 0.01 -0.17 -0.04 7.28 5.95 2qijB1 PHE 23 HE2 -1.08 -0.01 -0.06 -0.04 7.38 6.19 2qijB1 PHE 23 HZ -0.24 -0.05 -0.05 -0.04 7.32 6.94 2qijB1 PHE 24 H 0.51 0.23 -0.09 -0.55 8.34 8.44 2qijB1 PHE 24 HA -0.18 0.06 0.45 -0.75 4.62 4.20 2qijB1 PHE 24 HB2 -0.04 -0.00 0.01 -0.04 3.15 3.08 2qijB1 PHE 24 HB3 -0.02 0.00 -0.02 -0.04 3.06 2.98 2qijB1 PHE 24 HD2 -0.03 0.12 -0.06 -0.04 7.28 7.26 2qijB1 PHE 24 HE2 -0.22 0.02 -0.15 -0.04 7.38 6.99 2qijB1 PHE 24 HZ -0.38 0.11 0.01 -0.04 7.32 7.01 2qijB1 PRO 25 HA 0.01 0.12 0.54 -0.51 4.44 4.59 2qijB1 PRO 25 HB2 0.02 -0.11 0.03 -0.04 2.28 2.18 2qijB1 PRO 25 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 2qijB1 PRO 25 HG2 0.10 0.01 -0.13 -0.04 2.03 1.96 2qijB1 PRO 25 HG3 0.05 0.04 -0.01 -0.04 2.03 2.07 2qijB1 PRO 25 HD2 0.16 0.04 0.16 -0.04 3.68 4.00 2qijB1 PRO 25 HD3 -0.11 0.26 0.19 -0.04 3.65 3.94 2qijB1 SER 26 H 0.01 0.07 0.09 -0.55 8.46 8.08 2qijB1 SER 26 HA -0.01 0.15 0.33 -0.75 4.49 4.21 2qijB1 SER 26 HB2 -0.00 0.01 0.08 -0.04 3.95 4.01 2qijB1 SER 26 HB3 0.00 0.12 0.14 -0.04 3.93 4.16 2qijB1 VAL 27 H -0.10 0.21 0.13 -0.55 8.24 7.92 2qijB1 VAL 27 HA -0.24 0.16 0.25 -0.75 4.13 3.54 2qijB1 VAL 27 HB -0.26 -0.06 0.10 -0.04 2.12 1.86 2qijB1 VAL 27 HG13 -1.17 0.01 -0.14 -0.04 0.97 -0.38 2qijB1 VAL 27 HG23 -0.71 0.03 -0.00 -0.04 0.95 0.23 2qijB1 ARG 28 H -0.04 0.08 -0.21 -0.55 8.46 7.74 2qijB1 ARG 28 HA 0.01 0.09 0.36 -0.75 4.34 4.04 2qijB1 ARG 28 HB2 0.04 0.07 0.09 -0.04 1.90 2.06 2qijB1 ARG 28 HB3 0.01 -0.07 0.11 -0.04 1.80 1.81 2qijB1 ARG 28 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 2qijB1 ARG 28 HG3 0.01 0.05 -0.32 -0.04 1.67 1.37 2qijB1 ARG 28 HD2 0.03 0.04 -0.03 -0.04 3.22 3.21 2qijB1 ARG 28 HD3 0.03 -0.03 -0.08 -0.04 3.22 3.10 2qijB1 ASP 29 H -0.00 0.05 -0.11 -0.55 8.40 7.79 2qijB1 ASP 29 HA 0.01 -0.03 0.23 -0.75 4.63 4.09 2qijB1 ASP 29 HB2 0.01 0.01 0.05 -0.04 2.71 2.73 2qijB1 ASP 29 HB3 0.01 0.07 -0.01 -0.04 2.70 2.73 2qijB1 LEU 30 H -0.02 0.49 -0.78 -0.55 8.37 7.51 2qijB1 LEU 30 HA 0.04 0.01 0.37 -0.75 4.35 4.02 2qijB1 LEU 30 HB2 -0.06 0.11 0.17 -0.04 1.64 1.81 2qijB1 LEU 30 HB3 0.00 -0.06 -0.04 -0.04 1.64 1.49 2qijB1 LEU 30 HG 0.05 0.02 -0.20 -0.04 1.64 1.47 2qijB1 LEU 30 HD13 0.17 -0.03 -0.21 -0.04 0.93 0.82 2qijB1 LEU 30 HD23 0.09 0.03 -0.28 -0.04 0.89 0.69 2qijB1 LEU 31 H -0.05 0.72 0.25 -0.55 8.37 8.75 2qijB1 LEU 31 HA 0.02 -0.05 0.41 -0.75 4.35 3.97 2qijB1 LEU 31 HB2 0.01 -0.02 0.27 -0.04 1.64 1.86 2qijB1 LEU 31 HB3 0.04 -0.08 0.06 -0.04 1.64 1.63 2qijB1 LEU 31 HG -0.12 0.41 0.26 -0.04 1.64 2.15 2qijB1 LEU 31 HD13 -0.03 -0.05 -0.04 -0.04 0.93 0.77 2qijB1 LEU 31 HD23 -0.00 -0.02 0.06 -0.04 0.89 0.89 2qijB1 ASP 32 H 0.01 0.71 -0.16 -0.55 8.40 8.41 2qijB1 ASP 32 HA 0.02 -0.06 0.28 -0.75 4.63 4.12 2qijB1 ASP 32 HB2 0.01 -0.05 -0.15 -0.04 2.71 2.48 2qijB1 ASP 32 HB3 0.01 0.03 -0.07 -0.04 2.70 2.63 2qijB1 THR 33 H 0.02 0.86 -0.09 -0.55 8.28 8.52 2qijB1 THR 33 HA 0.01 -0.07 0.36 -0.75 4.39 3.94 2qijB1 THR 33 HB 0.05 0.07 0.07 -0.04 4.32 4.47 2qijB1 THR 33 HG23 0.03 -0.03 0.00 -0.04 1.22 1.18 2qijB1 ALA 34 H 0.05 0.74 -0.11 -0.55 8.40 8.53 2qijB1 ALA 34 HA 0.22 0.02 0.38 -0.75 4.34 4.20 2qijB1 ALA 34 HB3 0.05 -0.00 0.09 -0.04 1.41 1.50 2qijB1 ALA 35 H 0.04 0.61 0.04 -0.55 8.40 8.54 2qijB1 ALA 35 HA 0.03 -0.12 0.46 -0.75 4.34 3.95 2qijB1 ALA 35 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2qijB1 ALA 36 H 0.00 0.72 -0.22 -0.55 8.40 8.36 2qijB1 ALA 36 HA -0.03 -0.06 0.36 -0.75 4.34 3.85 2qijB1 ALA 36 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2qijB1 LEU 37 H -0.08 0.51 -0.33 -0.55 8.37 7.93 2qijB1 LEU 37 HA -0.23 0.10 0.86 -0.75 4.35 4.33 2qijB1 LEU 37 HB2 -0.57 -0.04 0.24 -0.04 1.64 1.23 2qijB1 LEU 37 HB3 -0.23 0.01 -0.09 -0.04 1.64 1.30 2qijB1 LEU 37 HG -0.12 0.42 0.08 -0.04 1.64 1.98 2qijB1 LEU 37 HD13 -0.25 -0.02 0.01 -0.04 0.93 0.62 2qijB1 LEU 37 HD23 -0.08 -0.04 -0.07 -0.04 0.89 0.65 2qijB1 TYR 38 H -0.07 -0.31 0.19 -0.55 8.29 7.55 2qijB1 TYR 38 HA -0.05 0.03 0.46 -0.75 4.56 4.25 2qijB1 TYR 38 HB2 -0.10 0.10 -0.06 -0.04 3.06 2.95 2qijB1 TYR 38 HB3 -0.21 -0.16 0.13 -0.04 2.98 2.70 2qijB1 TYR 38 HD2 -0.07 -0.11 0.02 -0.04 7.15 6.94 2qijB1 TYR 38 HE2 -0.05 -0.03 0.01 -0.04 6.85 6.75 2qijB1 ARG 39 H 0.00 -0.01 0.21 -0.55 8.46 8.11 2qijB1 ARG 39 HA 0.03 0.05 0.32 -0.75 4.34 4.00 2qijB1 ARG 39 HB2 0.01 0.03 0.28 -0.04 1.90 2.18 2qijB1 ARG 39 HB3 -0.00 0.02 0.26 -0.04 1.80 2.03 2qijB1 ARG 39 HG2 0.01 -0.06 -0.05 -0.04 1.67 1.52 2qijB1 ARG 39 HG3 0.02 -0.02 -0.18 -0.04 1.67 1.45 2qijB1 ARG 39 HD2 0.01 0.01 0.05 -0.04 3.22 3.26 2qijB1 ARG 39 HD3 0.00 0.01 0.02 -0.04 3.22 3.22 2qijB1 ASP 40 H 0.01 0.16 -0.04 -0.55 8.40 7.98 2qijB1 ASP 40 HA 0.02 0.03 0.33 -0.75 4.63 4.26 2qijB1 ASP 40 HB2 0.01 -0.06 0.03 -0.04 2.71 2.66 2qijB1 ASP 40 HB3 0.02 0.05 0.00 -0.04 2.70 2.72 2qijB1 ALA 41 H 0.07 0.03 -0.32 -0.55 8.40 7.62 2qijB1 ALA 41 HA 0.10 -0.04 0.30 -0.75 4.34 3.95 2qijB1 ALA 41 HB3 0.25 0.01 0.11 -0.04 1.41 1.73 2qijB1 LEU 42 H 0.06 0.69 0.12 -0.55 8.37 8.69 2qijB1 LEU 42 HA 0.05 -0.13 0.32 -0.75 4.35 3.84 2qijB1 LEU 42 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 2qijB1 LEU 42 HB3 0.02 -0.10 -0.03 -0.04 1.64 1.49 2qijB1 LEU 42 HG -0.06 0.08 0.06 -0.04 1.64 1.68 2qijB1 LEU 42 HD13 0.04 -0.05 -0.38 -0.04 0.93 0.49 2qijB1 LEU 42 HD23 -0.09 -0.04 -0.03 -0.04 0.89 0.70 2qijB1 GLU 43 H 0.04 0.72 -0.23 -0.55 8.60 8.58 2qijB1 GLU 43 HA 0.03 -0.07 0.41 -0.75 4.29 3.91 2qijB1 GLU 43 HB2 0.02 0.02 0.12 -0.04 2.09 2.21 2qijB1 GLU 43 HB3 0.02 -0.09 0.01 -0.04 1.99 1.88 2qijB1 GLU 43 HG2 0.03 -0.03 -0.07 -0.04 2.34 2.22 2qijB1 GLU 43 HG3 0.02 -0.09 -0.31 -0.04 2.34 1.93 2qijB1 SER 44 H 0.03 0.54 0.16 -0.55 8.46 8.64 2qijB1 SER 44 HA 0.01 -0.09 0.34 -0.75 4.49 4.00 2qijB1 SER 44 HB2 0.02 -0.13 0.10 -0.04 3.95 3.90 2qijB1 SER 44 HB3 0.04 0.21 0.19 -0.04 3.93 4.34 2qijB1 PRO 45 HA -0.04 0.17 0.43 -0.51 4.44 4.49 2qijB1 PRO 45 HB2 -0.05 -0.03 0.13 -0.04 2.28 2.29 2qijB1 PRO 45 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 2qijB1 PRO 45 HG2 -0.03 0.02 -0.08 -0.04 2.03 1.90 2qijB1 PRO 45 HG3 -0.02 -0.00 0.05 -0.04 2.03 2.02 2qijB1 PRO 45 HD2 -0.00 0.06 0.16 -0.04 3.68 3.85 2qijB1 PRO 45 HD3 -0.00 0.09 0.18 -0.04 3.65 3.88 2qijB1 GLU 46 H -0.01 0.12 -0.64 -0.55 8.60 7.52 2qijB1 GLU 46 HA -0.09 0.11 0.83 -0.75 4.29 4.38 2qijB1 GLU 46 HB2 0.01 -0.02 0.01 -0.04 2.09 2.04 2qijB1 GLU 46 HB3 -0.00 0.13 -0.13 -0.04 1.99 1.95 2qijB1 GLU 46 HG2 -0.01 -0.05 -0.06 -0.04 2.34 2.19 2qijB1 GLU 46 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.26 2qijB1 HIS 47 H -0.32 0.11 0.13 -0.55 8.41 7.78 2qijB1 HIS 47 HA 0.03 0.07 0.37 -0.75 4.63 4.35 2qijB1 HIS 47 HB2 -0.01 -0.01 -0.10 -0.04 3.26 3.09 2qijB1 HIS 47 HB3 0.01 -0.09 0.01 -0.04 3.20 3.09 2qijB1 HIS 47 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 2qijB1 HIS 47 HE1 -0.00 -0.00 0.02 -0.04 7.75 7.72 2qijB1 CYS 48 H 0.08 0.00 0.18 -0.55 8.50 8.22 2qijB1 CYS 48 HA -0.06 0.35 1.18 -0.75 4.58 5.30 2qijB1 CYS 48 HB2 -0.24 -0.04 0.07 -0.04 2.97 2.72 2qijB1 CYS 48 HB3 -0.66 -0.04 0.04 -0.04 2.97 2.27 2qijB1 SER 49 H 0.00 0.07 0.10 -0.55 8.46 8.09 2qijB1 SER 49 HA -0.02 0.21 0.38 -0.75 4.49 4.31 2qijB1 SER 49 HB2 0.16 -0.21 0.01 -0.04 3.95 3.87 2qijB1 SER 49 HB3 -0.03 0.25 0.21 -0.04 3.93 4.32 2qijB1 PRO 50 HA 0.01 0.06 0.32 -0.51 4.44 4.32 2qijB1 PRO 50 HB2 -0.37 0.07 -0.04 -0.04 2.28 1.90 2qijB1 PRO 50 HB3 -0.18 0.07 0.10 -0.04 2.02 1.97 2qijB1 PRO 50 HG2 0.05 0.00 0.05 -0.04 2.03 2.09 2qijB1 PRO 50 HG3 -0.12 0.13 0.06 -0.04 2.03 2.06 2qijB1 PRO 50 HD2 0.05 0.15 0.22 -0.04 3.68 4.06 2qijB1 PRO 50 HD3 -0.03 0.19 0.15 -0.04 3.65 3.91 2qijB1 HIS 51 H 0.29 0.05 -0.56 -0.55 8.41 7.65 2qijB1 HIS 51 HA -0.19 0.10 0.36 -0.75 4.63 4.14 2qijB1 HIS 51 HB2 0.12 -0.05 0.04 -0.04 3.26 3.33 2qijB1 HIS 51 HB3 -0.02 0.08 -0.07 -0.04 3.20 3.14 2qijB1 HIS 51 HD2 0.21 0.00 0.01 -0.04 6.97 7.14 2qijB1 HIS 51 HE1 -0.18 0.11 0.02 -0.04 7.75 7.65 2qijB1 HIS 52 H 0.33 0.01 -0.09 -0.55 8.41 8.11 2qijB1 HIS 52 HA -0.07 0.04 0.28 -0.75 4.63 4.13 2qijB1 HIS 52 HB2 0.04 -0.26 0.24 -0.04 3.26 3.24 2qijB1 HIS 52 HB3 0.02 0.13 0.03 -0.04 3.20 3.33 2qijB1 HIS 52 HD2 0.04 0.11 -0.08 -0.04 6.97 6.99 2qijB1 HIS 52 HE1 -0.02 0.08 0.02 -0.04 7.75 7.79 2qijB1 THR 53 H 0.13 0.36 -0.13 -0.55 8.28 8.09 2qijB1 THR 53 HA 0.08 0.02 0.30 -0.75 4.39 4.03 2qijB1 THR 53 HB 0.05 0.07 0.12 -0.04 4.32 4.52 2qijB1 THR 53 HG23 0.03 0.01 -0.14 -0.04 1.22 1.08 2qijB1 ALA 54 H -0.00 0.52 -0.00 -0.55 8.40 8.37 2qijB1 ALA 54 HA -0.01 -0.07 0.38 -0.75 4.34 3.89 2qijB1 ALA 54 HB3 -0.34 0.01 0.12 -0.04 1.41 1.16 2qijB1 LEU 55 H -0.25 0.57 -0.14 -0.55 8.37 8.01 2qijB1 LEU 55 HA 0.01 -0.08 0.33 -0.75 4.35 3.85 2qijB1 LEU 55 HB2 -0.15 -0.05 0.06 -0.04 1.64 1.45 2qijB1 LEU 55 HB3 -0.11 0.15 0.18 -0.04 1.64 1.82 2qijB1 LEU 55 HG -0.04 -0.00 -0.17 -0.04 1.64 1.39 2qijB1 LEU 55 HD13 0.03 -0.04 0.08 -0.04 0.93 0.96 2qijB1 LEU 55 HD23 -0.19 -0.01 -0.03 -0.04 0.89 0.62 2qijB1 ARG 56 H -0.00 0.58 -0.01 -0.55 8.46 8.48 2qijB1 ARG 56 HA 0.04 -0.03 0.35 -0.75 4.34 3.93 2qijB1 ARG 56 HB2 0.04 -0.06 0.20 -0.04 1.90 2.03 2qijB1 ARG 56 HB3 0.04 -0.01 0.05 -0.04 1.80 1.84 2qijB1 ARG 56 HG2 0.04 0.17 0.06 -0.04 1.67 1.90 2qijB1 ARG 56 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 2qijB1 ARG 56 HD2 0.06 -0.01 0.08 -0.04 3.22 3.31 2qijB1 ARG 56 HD3 0.06 0.02 0.01 -0.04 3.22 3.28 2qijB1 GLN 57 H 0.04 0.49 0.04 -0.55 8.47 8.49 2qijB1 GLN 57 HA 0.06 -0.07 0.34 -0.75 4.36 3.93 2qijB1 GLN 57 HB2 0.03 0.18 0.18 -0.04 2.15 2.49 2qijB1 GLN 57 HB3 0.04 -0.10 0.08 -0.04 2.02 2.00 2qijB1 GLN 57 HG2 0.04 0.17 0.09 -0.04 2.40 2.66 2qijB1 GLN 57 HG3 0.03 -0.09 -0.10 -0.04 2.39 2.19 2qijB1 GLN 57 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 2qijB1 GLN 57 HE22 0.05 0.04 0.01 -0.04 7.69 7.74 2qijB1 ALA 58 H 0.06 0.69 -0.27 -0.55 8.40 8.33 2qijB1 ALA 58 HA 0.14 -0.06 0.61 -0.75 4.34 4.27 2qijB1 ALA 58 HB3 0.11 -0.01 0.07 -0.04 1.41 1.54 2qijB1 ILE 59 H 0.10 0.87 0.30 -0.55 8.25 8.97 2qijB1 ILE 59 HA 0.16 -0.08 0.42 -0.75 4.18 3.92 2qijB1 ILE 59 HB 0.08 0.20 0.21 -0.04 1.89 2.34 2qijB1 ILE 59 HG12 0.06 -0.08 0.04 -0.04 1.49 1.48 2qijB1 ILE 59 HG13 0.07 -0.04 0.12 -0.04 1.21 1.31 2qijB1 ILE 59 HG23 0.10 -0.04 -0.14 -0.04 0.93 0.81 2qijB1 ILE 59 HD13 0.02 0.05 -0.26 -0.04 0.88 0.65 2qijB1 LEU 60 H 0.13 0.58 -0.81 -0.55 8.37 7.72 2qijB1 LEU 60 HA 0.12 0.02 0.69 -0.75 4.35 4.42 2qijB1 LEU 60 HB2 0.09 0.19 0.04 -0.04 1.64 1.91 2qijB1 LEU 60 HB3 0.08 -0.08 -0.03 -0.04 1.64 1.56 2qijB1 LEU 60 HG 0.07 -0.00 -0.16 -0.04 1.64 1.50 2qijB1 LEU 60 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 2qijB1 LEU 60 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.87 2qijB1 CYS 61 H 0.19 0.58 0.30 -0.55 8.50 9.01 2qijB1 CYS 61 HA 0.16 -0.04 0.40 -0.75 4.58 4.34 2qijB1 CYS 61 HB2 0.15 0.07 0.21 -0.04 2.97 3.37 2qijB1 CYS 61 HB3 0.39 0.03 0.14 -0.04 2.97 3.49 2qijB1 TRP 62 H 0.53 0.65 -0.38 -0.55 7.97 8.22 2qijB1 TRP 62 HA -0.69 -0.02 0.31 -0.75 4.62 3.46 2qijB1 TRP 62 HB2 0.10 -0.00 0.03 -0.04 3.23 3.32 2qijB1 TRP 62 HB3 0.01 0.23 0.07 -0.04 3.23 3.49 2qijB1 TRP 62 HD1 -0.06 0.05 -0.11 -0.04 7.22 7.06 2qijB1 TRP 62 HE1 -0.08 -0.04 -0.07 -0.04 10.20 9.97 2qijB1 TRP 62 HE3 -3.56 0.01 -0.03 -0.04 7.59 3.98 2qijB1 TRP 62 HZ2 -0.12 -0.02 -0.03 -0.04 7.44 7.22 2qijB1 TRP 62 HZ3 -0.65 0.03 -0.28 -0.04 7.13 6.19 2qijB1 TRP 62 HH2 -0.17 0.08 -0.09 -0.04 7.19 6.97 2qijB1 GLY 63 H 0.15 0.48 -0.07 -0.55 8.43 8.44 2qijB1 GLY 63 HA2 -0.22 -0.04 0.46 -0.51 4.01 3.71 2qijB1 GLY 63 HA3 -0.03 0.10 0.37 -0.51 4.01 3.94 2qijB1 ASP 64 H -0.03 0.51 -0.10 -0.55 8.40 8.23 2qijB1 ASP 64 HA -0.09 -0.02 0.40 -0.75 4.63 4.17 2qijB1 ASP 64 HB2 0.00 0.22 0.15 -0.04 2.71 3.05 2qijB1 ASP 64 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.58 2qijB1 LEU 65 H -0.30 0.49 -0.38 -0.55 8.37 7.64 2qijB1 LEU 65 HA -0.22 -0.02 0.44 -0.75 4.35 3.79 2qijB1 LEU 65 HB2 -1.02 0.32 0.21 -0.04 1.64 1.11 2qijB1 LEU 65 HB3 -0.77 -0.08 -0.06 -0.04 1.64 0.69 2qijB1 LEU 65 HG 0.10 0.03 -0.03 -0.04 1.64 1.69 2qijB1 LEU 65 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2qijB1 LEU 65 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 2qijB1 MET 66 H -0.71 0.51 -0.02 -0.55 8.47 7.71 2qijB1 MET 66 HA -0.43 -0.03 0.38 -0.75 4.52 3.69 2qijB1 MET 66 HB2 -0.41 0.18 0.30 -0.04 2.15 2.18 2qijB1 MET 66 HB3 -0.20 -0.05 0.01 -0.04 2.03 1.75 2qijB1 MET 66 HG2 -0.32 -0.00 0.02 -0.04 2.63 2.28 2qijB1 MET 66 HG3 -0.15 -0.05 0.05 -0.04 2.56 2.38 2qijB1 MET 66 HE3 -0.12 -0.02 0.03 -0.04 2.10 1.95 2qijB1 THR 67 H -0.19 0.55 -0.22 -0.55 8.28 7.87 2qijB1 THR 67 HA -0.04 -0.01 0.47 -0.75 4.39 4.06 2qijB1 THR 67 HB -0.09 0.14 0.15 -0.04 4.32 4.47 2qijB1 THR 67 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.04 2qijB1 LEU 68 H -0.14 0.72 0.02 -0.55 8.37 8.43 2qijB1 LEU 68 HA -0.15 -0.04 0.34 -0.75 4.35 3.75 2qijB1 LEU 68 HB2 -0.12 -0.01 0.13 -0.04 1.64 1.60 2qijB1 LEU 68 HB3 -0.12 0.19 0.22 -0.04 1.64 1.89 2qijB1 LEU 68 HG -0.01 -0.02 -0.39 -0.04 1.64 1.19 2qijB1 LEU 68 HD13 -0.15 -0.02 0.04 -0.04 0.93 0.76 2qijB1 LEU 68 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 2qijB1 ALA 69 H -0.10 0.52 -0.57 -0.55 8.40 7.71 2qijB1 ALA 69 HA 0.04 -0.03 0.47 -0.75 4.34 4.06 2qijB1 ALA 69 HB3 -0.07 0.05 0.15 -0.04 1.41 1.50 2qijB1 THR 70 H -0.02 0.69 0.25 -0.55 8.28 8.65 2qijB1 THR 70 HA 0.03 -0.03 0.39 -0.75 4.39 4.02 2qijB1 THR 70 HB 0.01 0.10 0.21 -0.04 4.32 4.59 2qijB1 THR 70 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.11 2qijB1 TRP 71 H 0.24 0.67 -0.55 -0.55 7.97 7.78 2qijB1 TRP 71 HA -0.02 0.06 0.59 -0.75 4.62 4.50 2qijB1 TRP 71 HB2 -0.03 -0.05 -0.02 -0.04 3.23 3.09 2qijB1 TRP 71 HB3 -0.03 0.11 0.04 -0.04 3.23 3.31 2qijB1 TRP 71 HD1 -0.01 -0.02 -0.04 -0.04 7.22 7.10 2qijB1 TRP 71 HE1 -0.01 -0.02 -0.05 -0.04 10.20 10.08 2qijB1 TRP 71 HE3 -0.02 0.20 -0.42 -0.04 7.59 7.31 2qijB1 TRP 71 HZ2 -0.01 -0.02 -0.06 -0.04 7.44 7.32 2qijB1 TRP 71 HZ3 -0.01 -0.04 -0.06 -0.04 7.13 6.98 2qijB1 TRP 71 HH2 -0.01 -0.03 -0.07 -0.04 7.19 7.04 2qijB1 VAL 72 H 0.44 0.61 0.13 -0.55 8.24 8.87 2qijB1 VAL 72 HA 0.42 -0.09 0.40 -0.75 4.13 4.10 2qijB1 VAL 72 HB 0.22 0.25 0.34 -0.04 2.12 2.89 2qijB1 VAL 72 HG13 0.09 -0.06 -0.06 -0.04 0.97 0.90 2qijB1 VAL 72 HG23 0.30 -0.06 0.10 -0.04 0.95 1.24 2qijB1 GLY 73 H 0.09 0.29 -0.98 -0.55 8.43 7.28 2qijB1 GLY 73 HA2 -0.01 0.02 0.48 -0.51 4.01 3.99 2qijB1 GLY 73 HA3 -0.00 0.01 0.27 -0.51 4.01 3.78 2qijB1 THR 74 H -0.07 0.40 0.13 -0.55 8.28 8.18 2qijB1 THR 74 HA -0.12 0.05 0.41 -0.75 4.39 3.98 2qijB1 THR 74 HB -0.07 -0.06 0.16 -0.04 4.32 4.32 2qijB1 THR 74 HG23 -0.11 0.05 0.15 -0.04 1.22 1.27 2qijB1 ASN 75 H -0.27 0.51 -0.60 -0.55 8.53 7.62 2qijB1 ASN 75 HA -0.44 0.02 0.66 -0.75 4.76 4.25 2qijB1 ASN 75 HB2 -1.53 0.49 -0.20 -0.04 2.88 1.61 2qijB1 ASN 75 HB3 -1.72 -0.15 -0.17 -0.04 2.79 0.72 2qijB1 ASN 75 HD21 -0.41 -0.08 0.05 -0.04 7.03 6.55 2qijB1 ASN 75 HD22 -0.52 -0.08 0.11 -0.04 7.74 7.20 2qijB1 LEU 76 H -0.25 0.43 0.12 -0.55 8.37 8.13 2qijB1 LEU 76 HA -0.11 -0.02 0.64 -0.75 4.35 4.11 2qijB1 LEU 76 HB2 0.01 0.15 0.34 -0.04 1.64 2.10 2qijB1 LEU 76 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.64 2qijB1 LEU 76 HG 0.01 -0.16 0.11 -0.04 1.64 1.55 2qijB1 LEU 76 HD13 0.11 0.02 0.02 -0.04 0.93 1.03 2qijB1 LEU 76 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.84 2qijB1 GLU 77 H -0.04 -0.00 0.14 -0.55 8.60 8.15 2qijB1 GLU 77 HA -0.06 0.44 1.30 -0.75 4.29 5.22 2qijB1 GLU 77 HB2 -0.05 0.08 0.07 -0.04 2.09 2.15 2qijB1 GLU 77 HB3 -0.03 -0.24 0.22 -0.04 1.99 1.90 2qijB1 GLU 77 HG2 -0.05 0.04 -0.02 -0.04 2.34 2.26 2qijB1 GLU 77 HG3 -0.03 -0.06 -0.04 -0.04 2.34 2.17 2qijB1 ASP 78 H -0.02 0.10 0.13 -0.55 8.40 8.07 2qijB1 ASP 78 HA -0.01 0.11 0.40 -0.75 4.63 4.38 2qijB1 ASP 78 HB2 -0.00 0.09 0.17 -0.04 2.71 2.92 2qijB1 ASP 78 HB3 -0.00 -0.02 0.18 -0.04 2.70 2.82 2qijB1 PRO 79 HA -0.01 0.16 0.43 -0.51 4.44 4.51 2qijB1 PRO 79 HB2 -0.00 -0.08 0.12 -0.04 2.28 2.28 2qijB1 PRO 79 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 2qijB1 PRO 79 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.09 2qijB1 PRO 79 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 2qijB1 PRO 79 HD2 -0.01 -0.03 0.21 -0.04 3.68 3.81 2qijB1 PRO 79 HD3 -0.02 0.25 0.07 -0.04 3.65 3.91 2qijB1 ALA 80 H 0.00 0.13 -0.15 -0.55 8.40 7.83 2qijB1 ALA 80 HA 0.01 0.06 0.29 -0.75 4.34 3.95 2qijB1 ALA 80 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2qijB1 SER 81 H 0.01 0.43 -0.38 -0.55 8.46 7.97 2qijB1 SER 81 HA 0.02 0.09 0.83 -0.75 4.49 4.67 2qijB1 SER 81 HB2 0.02 -0.01 0.05 -0.04 3.95 3.96 2qijB1 SER 81 HB3 0.01 -0.02 0.06 -0.04 3.93 3.95 2qijB1 ARG 82 H 0.01 0.58 0.02 -0.55 8.46 8.51 2qijB1 ARG 82 HA 0.04 -0.04 0.35 -0.75 4.34 3.94 2qijB1 ARG 82 HB2 -0.00 0.22 0.13 -0.04 1.90 2.21 2qijB1 ARG 82 HB3 -0.01 -0.05 -0.26 -0.04 1.80 1.44 2qijB1 ARG 82 HG2 -0.01 -0.08 0.01 -0.04 1.67 1.56 2qijB1 ARG 82 HG3 0.01 0.12 -0.29 -0.04 1.67 1.47 2qijB1 ARG 82 HD2 0.01 -0.12 -0.19 -0.04 3.22 2.87 2qijB1 ARG 82 HD3 -0.01 0.22 0.07 -0.04 3.22 3.46 2qijB1 ASP 83 H 0.02 0.27 -0.96 -0.55 8.40 7.19 2qijB1 ASP 83 HA 0.03 0.08 0.64 -0.75 4.63 4.63 2qijB1 ASP 83 HB2 0.02 0.10 -0.10 -0.04 2.71 2.69 2qijB1 ASP 83 HB3 0.03 -0.05 -0.09 -0.04 2.70 2.54 2qijB1 LEU 84 H 0.03 0.23 0.02 -0.55 8.37 8.11 2qijB1 LEU 84 HA 0.05 0.02 0.44 -0.75 4.35 4.10 2qijB1 LEU 84 HB2 0.02 0.04 0.40 -0.04 1.64 2.06 2qijB1 LEU 84 HB3 0.02 -0.03 0.05 -0.04 1.64 1.65 2qijB1 LEU 84 HG 0.02 -0.04 0.07 -0.04 1.64 1.65 2qijB1 LEU 84 HD13 0.02 0.03 0.09 -0.04 0.93 1.04 2qijB1 LEU 84 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 2qijB1 VAL 85 H 0.05 0.48 -0.17 -0.55 8.24 8.05 2qijB1 VAL 85 HA 0.09 0.01 0.44 -0.75 4.13 3.92 2qijB1 VAL 85 HB 0.07 0.12 0.09 -0.04 2.12 2.36 2qijB1 VAL 85 HG13 0.10 0.00 -0.12 -0.04 0.97 0.91 2qijB1 VAL 85 HG23 0.06 -0.01 0.02 -0.04 0.95 0.98 2qijB1 VAL 86 H 0.06 0.43 -0.13 -0.55 8.24 8.05 2qijB1 VAL 86 HA 0.05 -0.04 0.26 -0.75 4.13 3.65 2qijB1 VAL 86 HB 0.04 0.15 0.19 -0.04 2.12 2.46 2qijB1 VAL 86 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 2qijB1 VAL 86 HG23 0.04 -0.01 0.04 -0.04 0.95 0.97 2qijB1 SER 87 H 0.08 0.42 -0.72 -0.55 8.46 7.69 2qijB1 SER 87 HA 0.06 0.08 0.67 -0.75 4.49 4.55 2qijB1 SER 87 HB2 0.06 -0.08 0.01 -0.04 3.95 3.91 2qijB1 SER 87 HB3 0.06 0.03 0.03 -0.04 3.93 4.00 2qijB1 TYR 88 H 0.20 0.52 0.10 -0.55 8.29 8.55 2qijB1 TYR 88 HA 0.05 -0.07 0.44 -0.75 4.56 4.22 2qijB1 TYR 88 HB2 0.03 0.10 0.23 -0.04 3.06 3.39 2qijB1 TYR 88 HB3 0.03 0.04 0.20 -0.04 2.98 3.21 2qijB1 TYR 88 HD2 0.04 0.02 0.01 -0.04 7.15 7.18 2qijB1 TYR 88 HE2 0.04 0.02 0.01 -0.04 6.85 6.88 2qijB1 VAL 89 H 0.13 0.60 -0.19 -0.55 8.24 8.23 2qijB1 VAL 89 HA -0.02 -0.04 0.30 -0.75 4.13 3.63 2qijB1 VAL 89 HB 0.00 0.09 0.07 -0.04 2.12 2.24 2qijB1 VAL 89 HG13 -0.21 0.01 -0.22 -0.04 0.97 0.51 2qijB1 VAL 89 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 2qijB1 ASN 90 H 0.03 0.59 -0.05 -0.55 8.53 8.55 2qijB1 ASN 90 HA 0.17 -0.05 0.24 -0.75 4.76 4.38 2qijB1 ASN 90 HB2 0.05 0.32 0.28 -0.04 2.88 3.49 2qijB1 ASN 90 HB3 0.07 -0.06 0.04 -0.04 2.79 2.81 2qijB1 ASN 90 HD21 0.14 -0.05 0.04 -0.04 7.03 7.12 2qijB1 ASN 90 HD22 0.17 -0.02 0.13 -0.04 7.74 7.98 2qijB1 THR 91 H 0.01 0.48 -0.66 -0.55 8.28 7.55 2qijB1 THR 91 HA 0.04 0.24 1.31 -0.75 4.39 5.23 2qijB1 THR 91 HB 0.02 0.07 0.16 -0.04 4.32 4.53 2qijB1 THR 91 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 2qijB1 ASN 92 H -0.11 0.19 0.22 -0.55 8.53 8.28 2qijB1 ASN 92 HA -0.06 0.03 0.43 -0.75 4.76 4.41 2qijB1 ASN 92 HB2 -0.71 -0.03 0.19 -0.04 2.88 2.28 2qijB1 ASN 92 HB3 -0.11 0.00 0.08 -0.04 2.79 2.72 2qijB1 ASN 92 HD21 0.16 0.01 0.05 -0.04 7.03 7.21 2qijB1 ASN 92 HD22 0.10 0.01 0.06 -0.04 7.74 7.86 2qijB1 VAL 93 H -0.38 0.37 0.06 -0.55 8.24 7.74 2qijB1 VAL 93 HA 0.08 -0.03 0.38 -0.75 4.13 3.81 2qijB1 VAL 93 HB 0.08 0.29 0.20 -0.04 2.12 2.65 2qijB1 VAL 93 HG13 0.73 -0.02 -0.07 -0.04 0.97 1.57 2qijB1 VAL 93 HG23 -0.16 -0.02 0.00 -0.04 0.95 0.73 2qijB1 GLY 94 H 0.15 0.27 -0.60 -0.55 8.43 7.70 2qijB1 GLY 94 HA2 0.27 -0.09 0.23 -0.51 4.01 3.91 2qijB1 GLY 94 HA3 0.15 0.15 0.18 -0.51 4.01 3.98 2qijB1 LEU 95 H 0.01 0.95 0.12 -0.55 8.37 8.90 2qijB1 LEU 95 HA -0.13 -0.02 0.35 -0.75 4.35 3.79 2qijB1 LEU 95 HB2 -0.06 -0.03 0.13 -0.04 1.64 1.63 2qijB1 LEU 95 HB3 -0.06 0.10 0.18 -0.04 1.64 1.82 2qijB1 LEU 95 HG -0.31 -0.03 0.06 -0.04 1.64 1.33 2qijB1 LEU 95 HD13 -0.07 -0.01 0.04 -0.04 0.93 0.85 2qijB1 LEU 95 HD23 -0.17 0.01 -0.36 -0.04 0.89 0.32 2qijB1 LYS 96 H -0.01 0.48 -0.28 -0.55 8.42 8.06 2qijB1 LYS 96 HA -0.14 -0.03 0.45 -0.75 4.32 3.84 2qijB1 LYS 96 HB2 -0.04 0.18 0.20 -0.04 1.87 2.18 2qijB1 LYS 96 HB3 -0.17 -0.08 0.03 -0.04 1.79 1.53 2qijB1 LYS 96 HG2 -0.07 -0.06 0.03 -0.04 1.46 1.32 2qijB1 LYS 96 HG3 -0.07 0.00 0.02 -0.04 1.46 1.37 2qijB1 LYS 96 HD2 -0.03 0.04 -0.07 -0.04 1.69 1.59 2qijB1 LYS 96 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 2qijB1 LYS 96 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2qijB1 LYS 96 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2qijB1 PHE 97 H 0.29 0.50 0.08 -0.55 8.34 8.65 2qijB1 PHE 97 HA -0.01 -0.11 0.30 -0.75 4.62 4.04 2qijB1 PHE 97 HB2 -0.46 0.14 0.12 -0.04 3.15 2.90 2qijB1 PHE 97 HB3 -0.27 -0.09 0.02 -0.04 3.06 2.68 2qijB1 PHE 97 HD2 0.27 0.37 0.01 -0.04 7.28 7.89 2qijB1 PHE 97 HE2 0.23 -0.12 -0.32 -0.04 7.38 7.13 2qijB1 PHE 97 HZ 0.13 -0.01 -0.11 -0.04 7.32 7.30 2qijB1 ARG 98 H -0.10 0.59 -0.56 -0.55 8.46 7.84 2qijB1 ARG 98 HA -0.06 -0.08 0.33 -0.75 4.34 3.78 2qijB1 ARG 98 HB2 -0.39 0.21 0.21 -0.04 1.90 1.90 2qijB1 ARG 98 HB3 -0.08 0.01 -0.02 -0.04 1.80 1.67 2qijB1 ARG 98 HG2 -0.22 -0.17 -0.09 -0.04 1.67 1.14 2qijB1 ARG 98 HG3 -0.16 0.07 -0.27 -0.04 1.67 1.28 2qijB1 ARG 98 HD2 -0.02 0.35 -0.10 -0.04 3.22 3.41 2qijB1 ARG 98 HD3 -0.11 -0.34 -0.05 -0.04 3.22 2.67 2qijB1 GLN 99 H -0.44 0.48 0.13 -0.55 8.47 8.10 2qijB1 GLN 99 HA 0.22 0.01 0.37 -0.75 4.36 4.20 2qijB1 GLN 99 HB2 -0.14 0.18 0.25 -0.04 2.15 2.40 2qijB1 GLN 99 HB3 0.15 -0.10 -0.01 -0.04 2.02 2.03 2qijB1 GLN 99 HG2 0.11 0.00 0.06 -0.04 2.40 2.53 2qijB1 GLN 99 HG3 -0.67 0.06 0.09 -0.04 2.39 1.83 2qijB1 GLN 99 HE21 -0.13 -0.09 -0.03 -0.04 6.97 6.69 2qijB1 GLN 99 HE22 -0.22 0.06 0.00 -0.04 7.69 7.50 2qijB1 LEU 100 H 0.06 0.31 -0.12 -0.55 8.37 8.07 2qijB1 LEU 100 HA 0.07 -0.07 0.28 -0.75 4.35 3.88 2qijB1 LEU 100 HB2 -0.02 0.04 0.02 -0.04 1.64 1.64 2qijB1 LEU 100 HB3 0.05 0.05 0.06 -0.04 1.64 1.76 2qijB1 LEU 100 HG 0.10 -0.01 -0.13 -0.04 1.64 1.57 2qijB1 LEU 100 HD13 -0.27 -0.02 -0.03 -0.04 0.93 0.57 2qijB1 LEU 100 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 2qijB1 LEU 101 H 0.10 0.70 -0.04 -0.55 8.37 8.58 2qijB1 LEU 101 HA 0.11 -0.12 0.37 -0.75 4.35 3.95 2qijB1 LEU 101 HB2 0.07 0.22 0.13 -0.04 1.64 2.02 2qijB1 LEU 101 HB3 0.06 -0.11 -0.01 -0.04 1.64 1.54 2qijB1 LEU 101 HG 0.04 0.25 0.07 -0.04 1.64 1.97 2qijB1 LEU 101 HD13 -0.11 -0.04 -0.04 -0.04 0.93 0.70 2qijB1 LEU 101 HD23 0.08 -0.04 -0.02 -0.04 0.89 0.86 2qijB1 TRP 102 H 0.39 0.78 -0.26 -0.55 7.97 8.34 2qijB1 TRP 102 HA 0.06 -0.05 0.44 -0.75 4.62 4.32 2qijB1 TRP 102 HB2 0.36 -0.01 0.04 -0.04 3.23 3.58 2qijB1 TRP 102 HB3 0.38 0.09 0.30 -0.04 3.23 3.96 2qijB1 TRP 102 HD1 -0.02 -0.00 -0.04 -0.04 7.22 7.12 2qijB1 TRP 102 HE1 -0.16 0.00 -0.07 -0.04 10.20 9.93 2qijB1 TRP 102 HE3 0.29 -0.08 0.04 -0.04 7.59 7.80 2qijB1 TRP 102 HZ2 -0.19 0.00 -0.08 -0.04 7.44 7.14 2qijB1 TRP 102 HZ3 0.23 -0.05 -0.03 -0.04 7.13 7.24 2qijB1 TRP 102 HH2 -0.02 0.00 -0.06 -0.04 7.19 7.07 2qijB1 PHE 103 H 0.90 0.59 0.14 -0.55 8.34 9.42 2qijB1 PHE 103 HA -0.48 -0.04 0.25 -0.75 4.62 3.59 2qijB1 PHE 103 HB2 0.54 -0.01 0.02 -0.04 3.15 3.66 2qijB1 PHE 103 HB3 0.03 0.04 -0.01 -0.04 3.06 3.08 2qijB1 PHE 103 HD2 -0.30 0.02 -0.16 -0.04 7.28 6.80 2qijB1 PHE 103 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.26 2qijB1 PHE 103 HZ 0.26 0.18 0.00 -0.04 7.32 7.72 2qijB1 HIS 104 H -0.01 0.68 -0.40 -0.55 8.41 8.13 2qijB1 HIS 104 HA -0.27 -0.03 0.62 -0.75 4.63 4.18 2qijB1 HIS 104 HB2 -0.05 0.15 0.11 -0.04 3.26 3.43 2qijB1 HIS 104 HB3 -0.11 -0.06 0.01 -0.04 3.20 2.99 2qijB1 HIS 104 HD2 -0.06 0.01 -0.18 -0.04 6.97 6.69 2qijB1 HIS 104 HE1 -1.95 -0.02 -0.05 -0.04 7.75 5.69 2qijB1 ILE 105 H -0.05 0.35 0.11 -0.55 8.25 8.10 2qijB1 ILE 105 HA -0.34 -0.07 0.30 -0.75 4.18 3.31 2qijB1 ILE 105 HB -0.11 0.15 0.17 -0.04 1.89 2.06 2qijB1 ILE 105 HG12 -0.10 -0.16 0.12 -0.04 1.49 1.30 2qijB1 ILE 105 HG13 -0.01 0.46 0.25 -0.04 1.21 1.87 2qijB1 ILE 105 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.69 2qijB1 ILE 105 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 2qijB1 SER 106 H -0.51 0.70 -0.45 -0.55 8.46 7.65 2qijB1 SER 106 HA -0.19 0.04 0.33 -0.75 4.49 3.91 2qijB1 SER 106 HB2 -1.28 0.11 -0.09 -0.04 3.95 2.66 2qijB1 SER 106 HB3 -0.92 -0.08 -0.14 -0.04 3.93 2.75 2qijB1 CYS 107 H -0.65 0.65 0.04 -0.55 8.50 7.99 2qijB1 CYS 107 HA -0.33 -0.10 0.32 -0.75 4.58 3.70 2qijB1 CYS 107 HB2 -0.90 0.15 0.25 -0.04 2.97 2.43 2qijB1 CYS 107 HB3 -0.78 -0.22 0.06 -0.04 2.97 1.99 2qijB1 LEU 108 H -0.43 0.61 -0.24 -0.55 8.37 7.76 2qijB1 LEU 108 HA -0.22 -0.11 0.32 -0.75 4.35 3.59 2qijB1 LEU 108 HB2 -0.52 0.17 0.03 -0.04 1.64 1.28 2qijB1 LEU 108 HB3 -0.84 0.05 -0.00 -0.04 1.64 0.81 2qijB1 LEU 108 HG -0.40 -0.06 -0.17 -0.04 1.64 0.97 2qijB1 LEU 108 HD13 -1.22 0.00 0.01 -0.04 0.93 -0.33 2qijB1 LEU 108 HD23 0.06 -0.05 -0.02 -0.04 0.89 0.84 2qijB1 THR 109 H -0.05 0.36 -0.99 -0.55 8.28 7.05 2qijB1 THR 109 HA -0.04 0.20 1.15 -0.75 4.39 4.95 2qijB1 THR 109 HB 0.21 -0.03 -0.02 -0.04 4.32 4.45 2qijB1 THR 109 HG23 -0.21 -0.03 0.11 -0.04 1.22 1.05 2qijB1 PHE 110 H 0.10 0.03 0.29 -0.55 8.34 8.20 2qijB1 PHE 110 HA -0.07 0.16 0.75 -0.75 4.62 4.70 2qijB1 PHE 110 HB2 -0.16 -0.05 -0.16 -0.04 3.15 2.74 2qijB1 PHE 110 HB3 -0.07 -0.02 0.03 -0.04 3.06 2.96 2qijB1 PHE 110 HD2 -0.13 0.13 -0.45 -0.04 7.28 6.79 2qijB1 PHE 110 HE2 -0.10 -0.07 -0.12 -0.04 7.38 7.05 2qijB1 PHE 110 HZ -0.08 -0.03 -0.07 -0.04 7.32 7.11 2qijB1 GLY 111 H -0.03 0.31 0.39 -0.55 8.43 8.55 2qijB1 GLY 111 HA2 -0.06 0.05 0.47 -0.51 4.01 3.96 2qijB1 GLY 111 HA3 0.01 0.13 0.61 -0.51 4.01 4.24 2qijB1 ARG 112 H -0.03 0.18 0.16 -0.55 8.46 8.22 2qijB1 ARG 112 HA 0.01 0.08 0.37 -0.75 4.34 4.05 2qijB1 ARG 112 HB2 0.23 -0.03 0.18 -0.04 1.90 2.24 2qijB1 ARG 112 HB3 0.14 -0.01 0.09 -0.04 1.80 1.98 2qijB1 ARG 112 HG2 0.26 0.07 -0.02 -0.04 1.67 1.94 2qijB1 ARG 112 HG3 0.40 0.01 0.11 -0.04 1.67 2.15 2qijB1 ARG 112 HD2 0.23 -0.01 -0.07 -0.04 3.22 3.33 2qijB1 ARG 112 HD3 0.47 0.09 0.00 -0.04 3.22 3.74 2qijB1 GLU 113 H 0.06 0.01 -0.34 -0.55 8.60 7.79 2qijB1 GLU 113 HA 0.08 0.03 0.37 -0.75 4.29 4.02 2qijB1 GLU 113 HB2 0.05 -0.03 0.13 -0.04 2.09 2.20 2qijB1 GLU 113 HB3 0.05 0.07 0.08 -0.04 1.99 2.16 2qijB1 GLU 113 HG2 0.05 -0.01 0.05 -0.04 2.34 2.39 2qijB1 GLU 113 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 2qijB1 THR 114 H 0.05 0.14 0.09 -0.55 8.28 8.01 2qijB1 THR 114 HA 0.07 -0.05 0.30 -0.75 4.39 3.96 2qijB1 THR 114 HB 0.10 0.09 -0.06 -0.04 4.32 4.41 2qijB1 THR 114 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.23 2qijB1 VAL 115 H -0.02 0.61 -0.49 -0.55 8.24 7.78 2qijB1 VAL 115 HA -0.12 -0.00 0.26 -0.75 4.13 3.52 2qijB1 VAL 115 HB -0.14 0.05 -0.02 -0.04 2.12 1.97 2qijB1 VAL 115 HG13 -0.20 0.00 -0.28 -0.04 0.97 0.45 2qijB1 VAL 115 HG23 -0.43 -0.01 -0.31 -0.04 0.95 0.16 2qijB1 LEU 116 H 0.10 1.02 0.19 -0.55 8.37 9.13 2qijB1 LEU 116 HA 0.22 -0.07 0.45 -0.75 4.35 4.20 2qijB1 LEU 116 HB2 0.13 0.03 0.21 -0.04 1.64 1.97 2qijB1 LEU 116 HB3 0.15 -0.08 0.08 -0.04 1.64 1.74 2qijB1 LEU 116 HG 0.19 0.31 0.22 -0.04 1.64 2.33 2qijB1 LEU 116 HD13 0.20 0.01 0.03 -0.04 0.93 1.12 2qijB1 LEU 116 HD23 0.37 -0.03 0.04 -0.04 0.89 1.23 2qijB1 GLU 117 H 0.11 0.68 -0.07 -0.55 8.60 8.76 2qijB1 GLU 117 HA 0.09 -0.06 0.31 -0.75 4.29 3.88 2qijB1 GLU 117 HB2 0.09 0.16 0.11 -0.04 2.09 2.41 2qijB1 GLU 117 HB3 0.08 -0.02 -0.02 -0.04 1.99 1.99 2qijB1 GLU 117 HG2 0.06 -0.04 0.03 -0.04 2.34 2.34 2qijB1 GLU 117 HG3 0.07 -0.00 0.01 -0.04 2.34 2.37 2qijB1 TYR 118 H 0.21 0.65 -0.13 -0.55 8.29 8.48 2qijB1 TYR 118 HA 0.07 -0.05 0.28 -0.75 4.56 4.11 2qijB1 TYR 118 HB2 0.02 0.02 0.12 -0.04 3.06 3.19 2qijB1 TYR 118 HB3 0.09 0.17 0.21 -0.04 2.98 3.41 2qijB1 TYR 118 HD2 0.11 -0.00 -0.22 -0.04 7.15 7.00 2qijB1 TYR 118 HE2 -0.02 -0.13 -0.62 -0.04 6.85 6.05 2qijB1 LEU 119 H 0.37 0.67 -0.01 -0.55 8.37 8.86 2qijB1 LEU 119 HA 0.23 -0.04 0.34 -0.75 4.35 4.13 2qijB1 LEU 119 HB2 0.22 0.16 0.19 -0.04 1.64 2.17 2qijB1 LEU 119 HB3 0.18 -0.08 -0.06 -0.04 1.64 1.64 2qijB1 LEU 119 HG 0.49 0.13 0.04 -0.04 1.64 2.26 2qijB1 LEU 119 HD13 0.45 -0.05 -0.08 -0.04 0.93 1.21 2qijB1 LEU 119 HD23 0.22 -0.01 -0.03 -0.04 0.89 1.02 2qijB1 VAL 120 H 0.12 0.66 -0.13 -0.55 8.24 8.33 2qijB1 VAL 120 HA 0.05 -0.06 0.32 -0.75 4.13 3.69 2qijB1 VAL 120 HB 0.06 0.19 0.20 -0.04 2.12 2.53 2qijB1 VAL 120 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.65 2qijB1 VAL 120 HG23 0.06 -0.03 0.02 -0.04 0.95 0.96 2qijB1 SER 121 H 0.00 0.63 0.03 -0.55 8.46 8.58 2qijB1 SER 121 HA -0.02 -0.01 0.54 -0.75 4.49 4.23 2qijB1 SER 121 HB2 -0.10 0.10 0.11 -0.04 3.95 4.02 2qijB1 SER 121 HB3 -0.07 -0.05 0.04 -0.04 3.93 3.80 2qijB1 PHE 122 H -0.07 0.80 -0.09 -0.55 8.34 8.43 2qijB1 PHE 122 HA -0.24 -0.01 0.33 -0.75 4.62 3.94 2qijB1 PHE 122 HB2 -0.73 0.01 0.00 -0.04 3.15 2.39 2qijB1 PHE 122 HB3 -0.17 0.08 0.07 -0.04 3.06 3.00 2qijB1 PHE 122 HD2 -0.11 0.08 -0.26 -0.04 7.28 6.95 2qijB1 PHE 122 HE2 0.09 0.07 -0.01 -0.04 7.38 7.49 2qijB1 PHE 122 HZ 0.19 -0.03 0.05 -0.04 7.32 7.49 2qijB1 GLY 123 H 0.11 0.60 -0.19 -0.55 8.43 8.40 2qijB1 GLY 123 HA2 0.05 -0.01 0.32 -0.51 4.01 3.86 2qijB1 GLY 123 HA3 -0.16 0.02 0.31 -0.51 4.01 3.67 2qijB1 VAL 124 H -0.08 0.42 -0.02 -0.55 8.24 8.02 2qijB1 VAL 124 HA -0.11 -0.06 0.30 -0.75 4.13 3.51 2qijB1 VAL 124 HB -0.03 0.12 0.21 -0.04 2.12 2.38 2qijB1 VAL 124 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 2qijB1 VAL 124 HG23 -0.04 -0.04 0.05 -0.04 0.95 0.87 2qijB1 TRP 125 H 0.08 0.38 -0.50 -0.55 7.97 7.38 2qijB1 TRP 125 HA -0.16 -0.03 0.39 -0.75 4.62 4.08 2qijB1 TRP 125 HB2 -0.25 -0.04 0.15 -0.04 3.23 3.05 2qijB1 TRP 125 HB3 -0.52 0.17 0.33 -0.04 3.23 3.17 2qijB1 TRP 125 HD1 -0.13 -0.05 0.03 -0.04 7.22 7.02 2qijB1 TRP 125 HE1 -0.09 0.28 -0.34 -0.04 10.20 10.01 2qijB1 TRP 125 HE3 -0.93 -0.04 0.21 -0.04 7.59 6.79 2qijB1 TRP 125 HZ2 -0.07 0.11 -0.10 -0.04 7.44 7.34 2qijB1 TRP 125 HZ3 -0.21 -0.03 0.07 -0.04 7.13 6.92 2qijB1 TRP 125 HH2 -0.04 -0.06 0.02 -0.04 7.19 7.07 2qijB1 ILE 126 H 0.22 0.52 0.25 -0.55 8.25 8.70 2qijB1 ILE 126 HA -0.80 -0.03 0.36 -0.75 4.18 2.95 2qijB1 ILE 126 HB 0.13 0.03 0.18 -0.04 1.89 2.19 2qijB1 ILE 126 HG12 0.01 -0.04 0.18 -0.04 1.49 1.60 2qijB1 ILE 126 HG13 0.32 -0.07 0.13 -0.04 1.21 1.55 2qijB1 ILE 126 HG23 0.19 0.04 -0.14 -0.04 0.93 0.98 2qijB1 ILE 126 HD13 0.42 -0.04 0.09 -0.04 0.88 1.31 2qijB1 ARG 127 H -0.16 0.66 -0.67 -0.55 8.46 7.73 2qijB1 ARG 127 HA -0.09 -0.04 0.49 -0.75 4.34 3.95 2qijB1 ARG 127 HB2 -0.24 0.10 -0.18 -0.04 1.90 1.54 2qijB1 ARG 127 HB3 -0.15 -0.01 -0.03 -0.04 1.80 1.58 2qijB1 ARG 127 HG2 -0.11 -0.07 0.05 -0.04 1.67 1.50 2qijB1 ARG 127 HG3 -0.08 -0.02 0.04 -0.04 1.67 1.56 2qijB1 ARG 127 HD2 -0.31 -0.09 -0.03 -0.04 3.22 2.76 2qijB1 ARG 127 HD3 -1.01 -0.01 -0.07 -0.04 3.22 2.08 2qijB1 THR 128 H -0.35 0.65 -0.28 -0.55 8.28 7.75 2qijB1 THR 128 HA -0.11 0.15 0.99 -0.75 4.39 4.66 2qijB1 THR 128 HB -0.40 0.17 0.19 -0.04 4.32 4.24 2qijB1 THR 128 HG23 -0.08 -0.03 -0.43 -0.04 1.22 0.64 2qijB1 PRO 129 HA -0.11 0.09 0.43 -0.51 4.44 4.35 2qijB1 PRO 129 HB2 -0.07 -0.11 0.02 -0.04 2.28 2.09 2qijB1 PRO 129 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 2qijB1 PRO 129 HG2 0.40 -0.02 0.09 -0.04 2.03 2.46 2qijB1 PRO 129 HG3 0.12 0.02 0.10 -0.04 2.03 2.23 2qijB1 PRO 129 HD2 0.00 0.11 0.28 -0.04 3.68 4.03 2qijB1 PRO 129 HD3 -0.02 0.20 0.23 -0.04 3.65 4.01 2qijB1 PRO 130 HA -0.22 0.17 0.41 -0.51 4.44 4.29 2qijB1 PRO 130 HB2 -0.15 -0.05 0.05 -0.04 2.28 2.09 2qijB1 PRO 130 HB3 -0.13 0.07 0.09 -0.04 2.02 2.00 2qijB1 PRO 130 HG2 -0.11 -0.02 0.11 -0.04 2.03 1.98 2qijB1 PRO 130 HG3 -0.15 0.11 0.14 -0.04 2.03 2.10 2qijB1 PRO 130 HD2 -0.13 0.01 0.24 -0.04 3.68 3.77 2qijB1 PRO 130 HD3 -0.15 0.26 0.27 -0.04 3.65 3.99 2qijB1 ALA 131 H -0.31 0.05 -0.28 -0.55 8.40 7.31 2qijB1 ALA 131 HA -0.37 0.00 0.32 -0.75 4.34 3.54 2qijB1 ALA 131 HB3 -0.98 -0.01 0.01 -0.04 1.41 0.38 2qijB1 TYR 132 H -0.31 0.60 -0.57 -0.55 8.29 7.46 2qijB1 TYR 132 HA -0.05 0.14 0.94 -0.75 4.56 4.83 2qijB1 TYR 132 HB2 -0.09 0.07 -0.07 -0.04 3.06 2.93 2qijB1 TYR 132 HB3 -0.06 -0.07 0.05 -0.04 2.98 2.86 2qijB1 TYR 132 HD2 -0.06 0.09 -0.08 -0.04 7.15 7.06 2qijB1 TYR 132 HE2 -0.04 -0.03 -0.05 -0.04 6.85 6.69 2qijB1 ARG 133 H -0.16 0.08 -0.02 -0.55 8.46 7.80 2qijB1 ARG 133 HA -0.21 0.04 0.39 -0.75 4.34 3.81 2qijB1 ARG 133 HB2 -0.44 0.15 -0.11 -0.04 1.90 1.46 2qijB1 ARG 133 HB3 -0.26 -0.10 0.09 -0.04 1.80 1.50 2qijB1 ARG 133 HG2 -0.49 -0.10 -0.09 -0.04 1.67 0.94 2qijB1 ARG 133 HG3 -0.29 0.32 -0.14 -0.04 1.67 1.53 2qijB1 ARG 133 HD2 -4.70 -0.14 -0.17 -0.04 3.22 -1.83 2qijB1 ARG 133 HD3 -1.53 0.02 -0.04 -0.04 3.22 1.63 2qijB1 PRO 134 HA 0.07 0.06 0.53 -0.51 4.44 4.58 2qijB1 PRO 134 HB2 0.21 0.08 -0.10 -0.04 2.28 2.43 2qijB1 PRO 134 HB3 0.10 -0.06 0.09 -0.04 2.02 2.10 2qijB1 PRO 134 HG2 0.20 -0.02 0.05 -0.04 2.03 2.22 2qijB1 PRO 134 HG3 0.09 0.02 0.08 -0.04 2.03 2.18 2qijB1 PRO 134 HD2 0.32 0.06 0.14 -0.04 3.68 4.15 2qijB1 PRO 134 HD3 0.04 0.13 0.20 -0.04 3.65 3.98 2qijB1 PRO 135 HA 0.08 0.04 0.28 -0.51 4.44 4.34 2qijB1 PRO 135 HB2 0.06 -0.01 0.07 -0.04 2.28 2.35 2qijB1 PRO 135 HB3 0.04 0.00 0.11 -0.04 2.02 2.14 2qijB1 PRO 135 HG2 0.06 -0.07 0.10 -0.04 2.03 2.08 2qijB1 PRO 135 HG3 0.04 0.01 0.09 -0.04 2.03 2.13 2qijB1 PRO 135 HD2 0.07 0.07 0.22 -0.04 3.68 4.00 2qijB1 PRO 135 HD3 0.04 0.13 0.19 -0.04 3.65 3.97 2qijB1 ASN 136 H 0.09 0.04 -0.06 -0.55 8.53 8.05 2qijB1 ASN 136 HA 0.12 0.14 0.82 -0.75 4.76 5.08 2qijB1 ASN 136 HB2 0.02 -0.05 0.07 -0.04 2.88 2.88 2qijB1 ASN 136 HB3 -0.03 0.10 -0.01 -0.04 2.79 2.81 2qijB1 ASN 136 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 2qijB1 ASN 136 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 2qijB1 ALA 137 H -0.16 0.04 0.13 -0.55 8.40 7.86 2qijB1 ALA 137 HA -1.91 0.18 0.48 -0.75 4.34 2.34 2qijB1 ALA 137 HB3 -1.40 0.01 0.06 -0.04 1.41 0.04 2qijB1 PRO 138 HA -0.19 0.03 0.52 -0.51 4.44 4.29 2qijB1 PRO 138 HB2 -0.41 -0.01 -0.02 -0.04 2.28 1.81 2qijB1 PRO 138 HB3 -0.23 0.01 0.01 -0.04 2.02 1.77 2qijB1 PRO 138 HG2 -0.51 0.05 -0.02 -0.04 2.03 1.51 2qijB1 PRO 138 HG3 -0.47 0.07 0.04 -0.04 2.03 1.64 2qijB1 PRO 138 HD2 -1.25 0.08 0.19 -0.04 3.68 2.66 2qijB1 PRO 138 HD3 -2.53 0.15 0.25 -0.04 3.65 1.48 2qijB1 ILE 139 H 0.01 0.11 0.17 -0.55 8.25 7.99 2qijB1 ILE 139 HA 0.24 0.14 0.61 -0.75 4.18 4.42 2qijB1 ILE 139 HB 0.04 0.03 -0.03 -0.04 1.89 1.89 2qijB1 ILE 139 HG12 0.02 -0.01 0.15 -0.04 1.49 1.61 2qijB1 ILE 139 HG13 0.05 -0.04 -0.09 -0.04 1.21 1.09 2qijB1 ILE 139 HG23 -0.00 0.03 -0.05 -0.04 0.93 0.86 2qijB1 ILE 139 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.82 2qijB1 LEU 140 H -0.06 0.13 0.11 -0.55 8.37 8.01 2qijB1 LEU 140 HA 0.11 0.11 0.60 -0.75 4.35 4.42 2qijB1 LEU 140 HB2 -1.51 0.02 0.02 -0.04 1.64 0.14 2qijB1 LEU 140 HB3 -0.56 -0.02 0.12 -0.04 1.64 1.14 2qijB1 LEU 140 HG -0.66 0.09 -0.72 -0.04 1.64 0.30 2qijB1 LEU 140 HD13 -0.40 -0.01 -0.12 -0.04 0.93 0.35 2qijB1 LEU 140 HD23 -1.67 -0.01 -0.16 -0.04 0.89 -0.99 2qijB1 SER 141 H 0.08 0.22 0.19 -0.55 8.46 8.40 2qijB1 SER 141 HA 0.27 0.26 0.97 -0.75 4.49 5.24 2qijB1 SER 141 HB2 0.09 0.08 -0.10 -0.04 3.95 3.98 2qijB1 SER 141 HB3 0.09 0.05 -0.03 -0.04 3.93 4.00 2qijB1 THR 142 H 0.15 0.11 0.15 -0.55 8.28 8.14 2qijB1 THR 142 HA 0.23 0.24 0.67 -0.75 4.39 4.77 2qijB1 THR 142 HB -0.01 -0.04 -0.05 -0.04 4.32 4.18 2qijB1 THR 142 HG23 -0.22 0.04 0.12 -0.04 1.22 1.12 2qijB1 LEU 143 H 0.07 0.04 -0.10 -0.55 8.37 7.83 2qijB1 LEU 143 HA 0.04 0.03 0.16 -0.75 4.35 3.83 2qijB1 LEU 143 HB2 0.04 0.02 0.08 -0.04 1.64 1.74 2qijB1 LEU 143 HB3 0.05 -0.01 -0.02 -0.04 1.64 1.62 2qijB1 LEU 143 HG 0.09 -0.11 -0.90 -0.04 1.64 0.69 2qijB1 LEU 143 HD13 0.06 0.06 0.03 -0.04 0.93 1.04 2qijB1 LEU 143 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.85