============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 5 0.840 160.983 -99.961 14.917 -99.200 -91.000 PHE 13 1.000 145.541-117.183 17.170 -99.200 -91.000 TRP 27 1.040 131.337-109.977 -5.683 -99.200 -91.000 TRP6 27 1.020 133.371-110.933 -6.403 -99.200 -91.000 TYR 28 0.840 126.970-116.409 1.859 -99.200 -91.000 HIS 29 0.900 122.230-110.250 1.011 -99.200 -91.000 PHE 35 1.000 110.766-110.561 17.541 -99.200 -91.000 TYR 68 0.840 118.216-128.869 42.304 -99.200 -91.000 PHE 83 1.000 119.679-122.613 54.494 -99.200 -91.000 HIS 92 0.900 131.352-127.293 44.549 -99.200 -91.000 TYR 105 0.840 132.104-120.510 30.999 -99.200 -91.000 PHE 106 1.000 132.697-113.210 32.939 -99.200 -91.000 HIS 108 0.900 139.420-109.763 39.171 -99.200 -91.000 TRP 109 1.040 132.551-112.813 43.792 -99.200 -91.000 TRP6 109 1.020 130.687-112.305 45.151 -99.200 -91.000 PHE 115 1.000 122.096-116.403 48.642 -99.200 -91.000 PHE 117 1.000 116.255-118.824 51.472 -99.200 -91.000 PHE 119 1.000 106.164-123.968 54.695 -99.200 -91.000 TYR 133 0.840 126.579-111.490 54.469 -99.200 -91.000 HIS 152 0.900 118.440-110.226 62.002 -99.200 -91.000 TRP 155 1.040 109.413-116.663 54.881 -99.200 -91.000 TRP6 155 1.020 110.262-118.689 54.021 -99.200 -91.000 TRP 169 1.040 131.008-105.433 47.334 -99.200 -91.000 TRP6 169 1.020 131.842-107.530 46.636 -99.200 -91.000 TYR 175 0.840 135.436-105.497 40.443 -99.200 -91.000 PHE 177 1.000 141.697-113.081 43.058 -99.200 -91.000 TYR 183 0.840 142.219-109.523 50.453 -99.200 -91.000 TYR 188 0.840 130.997-118.842 57.158 -99.200 -91.000 TRP 192 1.040 120.363-119.649 62.737 -99.200 -91.000 TRP6 192 1.020 121.745-120.999 64.088 -99.200 -91.000 TYR 193 0.840 112.960-125.096 62.659 -99.200 -91.000 PHE 197 1.000 106.157-128.106 59.799 -99.200 -91.000 PHE 212 1.000 113.174-120.358 44.083 -99.200 -91.000 PHE 219 1.000 126.864-111.301 40.085 -99.200 -91.000 HIS 230 0.900 131.844-129.637 30.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qjx31 GLY 1 HA2 0.00 -0.06 0.14 -0.51 4.01 3.58 1qjx31 GLY 1 HA3 0.00 -0.03 0.12 -0.51 4.01 3.59 1qjx31 LEU 2 H 0.01 0.04 0.05 -0.55 8.37 7.93 1qjx31 LEU 2 HA 0.01 0.13 0.51 -0.75 4.35 4.25 1qjx31 LEU 2 HB2 0.01 -0.04 0.09 -0.04 1.64 1.66 1qjx31 LEU 2 HB3 0.01 -0.06 0.12 -0.04 1.64 1.66 1qjx31 LEU 2 HG 0.01 0.23 -0.30 -0.04 1.64 1.55 1qjx31 LEU 2 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1qjx31 LEU 2 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 1qjx31 PRO 3 HA 0.02 0.03 0.51 -0.51 4.44 4.49 1qjx31 PRO 3 HB2 0.03 -0.00 -0.01 -0.04 2.28 2.25 1qjx31 PRO 3 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1qjx31 PRO 3 HG2 0.02 -0.02 0.13 -0.04 2.03 2.11 1qjx31 PRO 3 HG3 0.01 0.02 0.11 -0.04 2.03 2.13 1qjx31 PRO 3 HD2 0.01 -0.00 0.26 -0.04 3.68 3.90 1qjx31 PRO 3 HD3 0.01 0.31 0.28 -0.04 3.65 4.22 1qjx31 VAL 4 H 0.03 0.18 0.23 -0.55 8.24 8.13 1qjx31 VAL 4 HA 0.06 0.18 0.86 -0.75 4.13 4.48 1qjx31 VAL 4 HB 0.04 -0.05 -0.02 -0.04 2.12 2.05 1qjx31 VAL 4 HG13 0.02 0.08 -0.19 -0.04 0.97 0.84 1qjx31 VAL 4 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1qjx31 TYR 5 H 0.15 0.23 0.07 -0.55 8.29 8.19 1qjx31 TYR 5 HA 0.00 0.15 0.85 -0.75 4.56 4.81 1qjx31 TYR 5 HB2 0.00 0.02 -0.07 -0.04 3.06 2.97 1qjx31 TYR 5 HB3 0.00 -0.02 0.12 -0.04 2.98 3.04 1qjx31 TYR 5 HD2 0.00 -0.04 -0.15 -0.04 7.15 6.92 1qjx31 TYR 5 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.74 1qjx31 VAL 6 H -0.21 0.16 0.05 -0.55 8.24 7.69 1qjx31 VAL 6 HA -0.03 0.03 0.53 -0.75 4.13 3.90 1qjx31 VAL 6 HB -0.16 -0.01 0.11 -0.04 2.12 2.02 1qjx31 VAL 6 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.77 1qjx31 VAL 6 HG23 -0.06 0.01 -0.00 -0.04 0.95 0.86 1qjx31 THR 7 H 0.02 0.09 0.21 -0.55 8.28 8.05 1qjx31 THR 7 HA 0.06 0.21 0.78 -0.75 4.39 4.68 1qjx31 THR 7 HB 0.10 0.05 0.12 -0.04 4.32 4.55 1qjx31 THR 7 HG23 0.19 0.02 0.02 -0.04 1.22 1.41 1qjx31 PRO 8 HA -0.00 0.03 0.46 -0.51 4.44 4.42 1qjx31 PRO 8 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 1qjx31 PRO 8 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1qjx31 PRO 8 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 1qjx31 PRO 8 HG3 0.03 0.06 0.10 -0.04 2.03 2.18 1qjx31 PRO 8 HD2 0.09 0.09 0.22 -0.04 3.68 4.04 1qjx31 PRO 8 HD3 0.10 0.19 0.24 -0.04 3.65 4.13 1qjx31 GLY 9 H 0.01 0.17 0.14 -0.55 8.43 8.20 1qjx31 GLY 9 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1qjx31 GLY 9 HA3 0.01 0.19 0.79 -0.51 4.01 4.50 1qjx31 SER 10 H 0.01 0.46 -0.23 -0.55 8.46 8.16 1qjx31 SER 10 HA 0.01 0.00 0.37 -0.75 4.49 4.12 1qjx31 SER 10 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 1qjx31 SER 10 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.87 1qjx31 GLY 11 H 0.01 0.12 0.18 -0.55 8.43 8.20 1qjx31 GLY 11 HA2 0.01 -0.00 0.38 -0.51 4.01 3.89 1qjx31 GLY 11 HA3 0.01 0.05 0.40 -0.51 4.01 3.96 1qjx31 GLN 12 H 0.03 0.40 -0.49 -0.55 8.47 7.86 1qjx31 GLN 12 HA 0.06 0.07 0.53 -0.75 4.36 4.27 1qjx31 GLN 12 HB2 0.03 -0.07 0.05 -0.04 2.15 2.11 1qjx31 GLN 12 HB3 0.02 0.05 0.02 -0.04 2.02 2.08 1qjx31 GLN 12 HG2 0.04 0.06 -0.02 -0.04 2.40 2.43 1qjx31 GLN 12 HG3 0.03 -0.13 -0.41 -0.04 2.39 1.84 1qjx31 GLN 12 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 1qjx31 GLN 12 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 1qjx31 PHE 13 H 0.13 0.19 0.10 -0.55 8.34 8.21 1qjx31 PHE 13 HA -0.01 0.18 0.88 -0.75 4.62 4.92 1qjx31 PHE 13 HB2 -0.01 0.07 -0.04 -0.04 3.15 3.14 1qjx31 PHE 13 HB3 -0.00 -0.03 0.14 -0.04 3.06 3.13 1qjx31 PHE 13 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.18 1qjx31 PHE 13 HE2 -0.01 0.04 -0.10 -0.04 7.38 7.27 1qjx31 PHE 13 HZ -0.01 0.02 -0.06 -0.04 7.32 7.24 1qjx31 MET 14 H 0.11 0.24 0.05 -0.55 8.47 8.32 1qjx31 MET 14 HA -0.25 0.17 0.85 -0.75 4.52 4.53 1qjx31 MET 14 HB2 -0.04 0.06 -0.01 -0.04 2.15 2.12 1qjx31 MET 14 HB3 -0.02 -0.03 0.11 -0.04 2.03 2.05 1qjx31 MET 14 HG2 -0.07 -0.24 -0.11 -0.04 2.63 2.17 1qjx31 MET 14 HG3 -0.09 0.06 0.06 -0.04 2.56 2.54 1qjx31 MET 14 HE3 -0.01 0.01 -0.13 -0.04 2.10 1.93 1qjx31 THR 15 H -0.39 0.20 0.12 -0.55 8.28 7.66 1qjx31 THR 15 HA -0.22 0.11 0.33 -0.75 4.39 3.85 1qjx31 THR 15 HB -0.08 0.05 0.10 -0.04 4.32 4.35 1qjx31 THR 15 HG23 -0.35 0.01 0.04 -0.04 1.22 0.89 1qjx31 THR 16 H -0.08 -0.05 -0.48 -0.55 8.28 7.12 1qjx31 THR 16 HA -0.01 0.30 0.96 -0.75 4.39 4.89 1qjx31 THR 16 HB -0.01 0.02 0.15 -0.04 4.32 4.43 1qjx31 THR 16 HG23 -0.03 -0.00 -0.10 -0.04 1.22 1.04 1qjx31 ASP 17 H 0.02 0.41 -0.18 -0.55 8.40 8.10 1qjx31 ASP 17 HA 0.02 0.05 0.46 -0.75 4.63 4.40 1qjx31 ASP 17 HB2 0.04 -0.05 0.09 -0.04 2.71 2.75 1qjx31 ASP 17 HB3 0.04 -0.09 0.12 -0.04 2.70 2.73 1qjx31 ASP 18 H 0.02 0.11 0.02 -0.55 8.40 8.01 1qjx31 ASP 18 HA 0.02 0.22 0.81 -0.75 4.63 4.93 1qjx31 ASP 18 HB2 0.01 0.09 -0.09 -0.04 2.71 2.68 1qjx31 ASP 18 HB3 0.01 -0.06 0.19 -0.04 2.70 2.80 1qjx31 MET 19 H 0.02 0.19 -0.04 -0.55 8.47 8.09 1qjx31 MET 19 HA 0.01 0.19 0.95 -0.75 4.52 4.91 1qjx31 MET 19 HB2 0.01 0.11 -0.05 -0.04 2.15 2.17 1qjx31 MET 19 HB3 0.01 -0.02 0.16 -0.04 2.03 2.13 1qjx31 MET 19 HG2 0.03 -0.13 -0.13 -0.04 2.63 2.36 1qjx31 MET 19 HG3 0.03 0.05 -0.02 -0.04 2.56 2.58 1qjx31 MET 19 HE3 0.01 0.01 0.05 -0.04 2.10 2.13 1qjx31 GLN 20 H -0.00 0.11 0.18 -0.55 8.47 8.21 1qjx31 GLN 20 HA -0.01 0.18 0.76 -0.75 4.36 4.54 1qjx31 GLN 20 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 1qjx31 GLN 20 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 1qjx31 GLN 20 HG2 -0.01 0.06 -0.09 -0.04 2.40 2.33 1qjx31 GLN 20 HG3 -0.00 -0.05 -0.08 -0.04 2.39 2.22 1qjx31 GLN 20 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 1qjx31 GLN 20 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1qjx31 SER 21 H -0.02 0.29 0.15 -0.55 8.46 8.34 1qjx31 SER 21 HA -0.03 0.11 0.60 -0.75 4.49 4.43 1qjx31 SER 21 HB2 -0.04 0.07 0.01 -0.04 3.95 3.96 1qjx31 SER 21 HB3 -0.03 0.06 -0.09 -0.04 3.93 3.83 1qjx31 PRO 22 HA -0.04 0.00 0.44 -0.51 4.44 4.33 1qjx31 PRO 22 HB2 -0.04 0.08 -0.09 -0.04 2.28 2.19 1qjx31 PRO 22 HB3 -0.04 0.02 0.09 -0.04 2.02 2.04 1qjx31 PRO 22 HG2 -0.03 0.04 0.04 -0.04 2.03 2.03 1qjx31 PRO 22 HG3 -0.03 0.05 0.06 -0.04 2.03 2.06 1qjx31 PRO 22 HD2 -0.03 0.12 0.22 -0.04 3.68 3.94 1qjx31 PRO 22 HD3 -0.03 0.12 0.12 -0.04 3.65 3.83 1qjx31 CYS 23 H -0.06 0.10 0.16 -0.55 8.50 8.16 1qjx31 CYS 23 HA -0.04 0.13 0.70 -0.75 4.58 4.61 1qjx31 CYS 23 HB2 -0.04 0.06 0.08 -0.04 2.97 3.04 1qjx31 CYS 23 HB3 -0.06 -0.03 0.08 -0.04 2.97 2.92 1qjx31 ALA 24 H -0.04 0.17 0.14 -0.55 8.40 8.13 1qjx31 ALA 24 HA -0.02 0.10 0.38 -0.75 4.34 4.05 1qjx31 ALA 24 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 1qjx31 LEU 25 H -0.03 0.01 -0.32 -0.55 8.37 7.49 1qjx31 LEU 25 HA 0.04 0.27 0.94 -0.75 4.35 4.85 1qjx31 LEU 25 HB2 -0.10 -0.04 0.14 -0.04 1.64 1.60 1qjx31 LEU 25 HB3 -0.02 0.02 0.07 -0.04 1.64 1.67 1qjx31 LEU 25 HG -0.09 -0.10 -0.19 -0.04 1.64 1.22 1qjx31 LEU 25 HD13 -0.34 -0.00 -0.03 -0.04 0.93 0.52 1qjx31 LEU 25 HD23 -0.03 0.06 -0.06 -0.04 0.89 0.81 1qjx31 PRO 26 HA -0.11 0.01 0.45 -0.51 4.44 4.29 1qjx31 PRO 26 HB2 -0.83 0.02 -0.01 -0.04 2.28 1.42 1qjx31 PRO 26 HB3 -0.34 0.03 0.09 -0.04 2.02 1.76 1qjx31 PRO 26 HG2 0.32 0.01 0.05 -0.04 2.03 2.37 1qjx31 PRO 26 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 1qjx31 PRO 26 HD2 0.10 0.18 0.15 -0.04 3.68 4.07 1qjx31 PRO 26 HD3 -0.00 0.25 -0.28 -0.04 3.65 3.58 1qjx31 TRP 27 H -0.16 0.12 0.16 -0.55 7.97 7.54 1qjx31 TRP 27 HA 0.05 -0.00 0.34 -0.75 4.62 4.26 1qjx31 TRP 27 HB2 0.05 0.32 0.02 -0.04 3.23 3.58 1qjx31 TRP 27 HB3 0.04 -0.04 0.09 -0.04 3.23 3.28 1qjx31 TRP 27 HD1 0.02 0.01 0.03 -0.04 7.22 7.23 1qjx31 TRP 27 HE1 0.01 -0.01 -0.01 -0.04 10.20 10.15 1qjx31 TRP 27 HE3 0.03 0.20 -0.22 -0.04 7.59 7.56 1qjx31 TRP 27 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 1qjx31 TRP 27 HZ3 0.01 0.02 -0.03 -0.04 7.13 7.09 1qjx31 TRP 27 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 1qjx31 TYR 28 H 0.31 0.26 -0.80 -0.55 8.29 7.51 1qjx31 TYR 28 HA 0.14 -0.01 0.40 -0.75 4.56 4.34 1qjx31 TYR 28 HB2 0.09 0.01 -0.01 -0.04 3.06 3.11 1qjx31 TYR 28 HB3 0.06 0.08 0.07 -0.04 2.98 3.14 1qjx31 TYR 28 HD2 0.04 -0.00 -0.16 -0.04 7.15 6.98 1qjx31 TYR 28 HE2 0.01 -0.04 -0.09 -0.04 6.85 6.69 1qjx31 HIS 29 H -0.38 0.13 0.14 -0.55 8.41 7.76 1qjx31 HIS 29 HA -0.10 0.20 0.90 -0.75 4.63 4.87 1qjx31 HIS 29 HB2 -0.06 0.05 0.01 -0.04 3.26 3.22 1qjx31 HIS 29 HB3 -0.17 -0.06 0.16 -0.04 3.20 3.09 1qjx31 HIS 29 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.90 1qjx31 HIS 29 HE1 -0.03 -0.08 -0.03 -0.04 7.75 7.57 1qjx31 PRO 30 HA -0.08 -0.01 0.36 -0.51 4.44 4.20 1qjx31 PRO 30 HB2 -0.13 0.08 -0.07 -0.04 2.28 2.12 1qjx31 PRO 30 HB3 0.03 -0.00 0.07 -0.04 2.02 2.08 1qjx31 PRO 30 HG2 -0.06 0.02 0.04 -0.04 2.03 2.00 1qjx31 PRO 30 HG3 0.10 0.02 0.02 -0.04 2.03 2.13 1qjx31 PRO 30 HD2 -0.42 0.07 0.15 -0.04 3.68 3.45 1qjx31 PRO 30 HD3 -0.08 0.32 0.17 -0.04 3.65 4.02 1qjx31 THR 31 H -0.01 0.05 0.14 -0.55 8.28 7.91 1qjx31 THR 31 HA -0.02 0.03 0.44 -0.75 4.39 4.08 1qjx31 THR 31 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 1qjx31 THR 31 HG23 0.01 0.05 -0.01 -0.04 1.22 1.23 1qjx31 LYS 32 H 0.01 0.05 0.16 -0.55 8.42 8.09 1qjx31 LYS 32 HA -0.00 0.04 0.38 -0.75 4.32 3.98 1qjx31 LYS 32 HB2 0.04 0.01 0.10 -0.04 1.87 1.97 1qjx31 LYS 32 HB3 0.03 -0.04 0.16 -0.04 1.79 1.90 1qjx31 LYS 32 HG2 0.02 -0.08 -0.22 -0.04 1.46 1.15 1qjx31 LYS 32 HG3 0.03 0.25 -0.36 -0.04 1.46 1.33 1qjx31 LYS 32 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 1qjx31 LYS 32 HD3 0.03 -0.01 0.00 -0.04 1.68 1.65 1qjx31 LYS 32 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1qjx31 LYS 32 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 1qjx31 GLU 33 H 0.01 0.07 0.17 -0.55 8.60 8.30 1qjx31 GLU 33 HA 0.01 0.10 0.58 -0.75 4.29 4.22 1qjx31 GLU 33 HB2 0.01 -0.02 0.15 -0.04 2.09 2.19 1qjx31 GLU 33 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.93 1qjx31 GLU 33 HG2 0.01 0.08 0.06 -0.04 2.34 2.44 1qjx31 GLU 33 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 1qjx31 ILE 34 H 0.02 0.18 0.18 -0.55 8.25 8.07 1qjx31 ILE 34 HA 0.06 0.19 0.92 -0.75 4.18 4.60 1qjx31 ILE 34 HB 0.05 -0.02 0.09 -0.04 1.89 1.96 1qjx31 ILE 34 HG12 0.01 -0.00 0.00 -0.04 1.49 1.45 1qjx31 ILE 34 HG13 -0.00 0.00 -0.37 -0.04 1.21 0.80 1qjx31 ILE 34 HG23 0.03 0.03 -0.15 -0.04 0.93 0.79 1qjx31 ILE 34 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 1qjx31 PHE 35 H 0.19 0.12 0.11 -0.55 8.34 8.20 1qjx31 PHE 35 HA -0.00 0.09 0.56 -0.75 4.62 4.52 1qjx31 PHE 35 HB2 -0.00 0.01 0.06 -0.04 3.15 3.17 1qjx31 PHE 35 HB3 -0.00 -0.01 0.14 -0.04 3.06 3.14 1qjx31 PHE 35 HD2 -0.00 0.00 -0.07 -0.04 7.28 7.17 1qjx31 PHE 35 HE2 -0.00 -0.01 -0.07 -0.04 7.38 7.26 1qjx31 PHE 35 HZ -0.00 -0.04 -0.07 -0.04 7.32 7.17 1qjx31 ILE 36 H -0.48 0.21 0.16 -0.55 8.25 7.60 1qjx31 ILE 36 HA -0.35 0.21 0.91 -0.75 4.18 4.19 1qjx31 ILE 36 HB -0.19 -0.05 0.07 -0.04 1.89 1.68 1qjx31 ILE 36 HG12 -0.10 0.04 -0.17 -0.04 1.49 1.22 1qjx31 ILE 36 HG13 -0.10 0.04 -0.41 -0.04 1.21 0.70 1qjx31 ILE 36 HG23 -0.14 0.06 -0.08 -0.04 0.93 0.74 1qjx31 ILE 36 HD13 -0.06 -0.01 -0.04 -0.04 0.88 0.73 1qjx31 PRO 37 HA -0.34 -0.01 0.48 -0.51 4.44 4.07 1qjx31 PRO 37 HB2 -0.07 0.05 -0.01 -0.04 2.28 2.21 1qjx31 PRO 37 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1qjx31 PRO 37 HG2 -0.04 0.05 0.06 -0.04 2.03 2.05 1qjx31 PRO 37 HG3 -0.01 0.03 0.03 -0.04 2.03 2.03 1qjx31 PRO 37 HD2 -0.17 0.11 0.17 -0.04 3.68 3.75 1qjx31 PRO 37 HD3 -0.30 0.20 0.15 -0.04 3.65 3.67 1qjx31 GLY 38 H -0.05 0.07 0.19 -0.55 8.43 8.09 1qjx31 GLY 38 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 1qjx31 GLY 38 HA3 -0.06 0.14 0.54 -0.51 4.01 4.12 1qjx31 GLU 39 H -0.05 0.02 0.04 -0.55 8.60 8.06 1qjx31 GLU 39 HA -0.04 0.09 0.43 -0.75 4.29 4.01 1qjx31 GLU 39 HB2 -0.04 0.07 0.09 -0.04 2.09 2.17 1qjx31 GLU 39 HB3 0.00 -0.07 0.06 -0.04 1.99 1.95 1qjx31 GLU 39 HG2 -0.01 0.03 -0.32 -0.04 2.34 2.00 1qjx31 GLU 39 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 1qjx31 VAL 40 H -0.02 0.22 0.21 -0.55 8.24 8.10 1qjx31 VAL 40 HA -0.01 0.13 0.85 -0.75 4.13 4.35 1qjx31 VAL 40 HB -0.01 0.01 0.05 -0.04 2.12 2.13 1qjx31 VAL 40 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 1qjx31 VAL 40 HG23 -0.02 0.05 -0.07 -0.04 0.95 0.87 1qjx31 LYS 41 H -0.00 0.06 0.16 -0.55 8.42 8.09 1qjx31 LYS 41 HA -0.00 0.28 1.02 -0.75 4.32 4.87 1qjx31 LYS 41 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 1qjx31 LYS 41 HB3 0.00 0.01 0.02 -0.04 1.79 1.79 1qjx31 LYS 41 HG2 0.00 0.05 -0.02 -0.04 1.46 1.45 1qjx31 LYS 41 HG3 0.00 -0.03 -0.34 -0.04 1.46 1.05 1qjx31 LYS 41 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.60 1qjx31 LYS 41 HD3 0.01 0.00 -0.02 -0.04 1.68 1.62 1qjx31 LYS 41 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.89 1qjx31 LYS 41 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1qjx31 ASN 42 H 0.00 0.10 0.18 -0.55 8.53 8.26 1qjx31 ASN 42 HA 0.01 0.23 0.79 -0.75 4.76 5.04 1qjx31 ASN 42 HB2 0.00 0.12 -0.18 -0.04 2.88 2.78 1qjx31 ASN 42 HB3 0.00 -0.06 0.06 -0.04 2.79 2.75 1qjx31 ASN 42 HD21 -0.01 0.04 0.05 -0.04 7.03 7.07 1qjx31 ASN 42 HD22 0.00 0.08 0.03 -0.04 7.74 7.80 1qjx31 LEU 43 H 0.03 0.27 0.13 -0.55 8.37 8.25 1qjx31 LEU 43 HA 0.02 0.10 0.37 -0.75 4.35 4.09 1qjx31 LEU 43 HB2 0.05 0.02 0.06 -0.04 1.64 1.74 1qjx31 LEU 43 HB3 0.08 0.05 0.03 -0.04 1.64 1.76 1qjx31 LEU 43 HG 0.06 -0.00 0.05 -0.04 1.64 1.71 1qjx31 LEU 43 HD13 0.19 0.03 -0.01 -0.04 0.93 1.09 1qjx31 LEU 43 HD23 0.02 0.00 -0.03 -0.04 0.89 0.83 1qjx31 ILE 44 H 0.01 0.09 -0.36 -0.55 8.25 7.43 1qjx31 ILE 44 HA 0.05 0.10 0.35 -0.75 4.18 3.93 1qjx31 ILE 44 HB 0.00 0.01 0.06 -0.04 1.89 1.92 1qjx31 ILE 44 HG12 0.02 0.08 -0.04 -0.04 1.49 1.52 1qjx31 ILE 44 HG13 0.04 -0.03 -0.06 -0.04 1.21 1.12 1qjx31 ILE 44 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 1qjx31 ILE 44 HD13 0.15 0.01 -0.05 -0.04 0.88 0.95 1qjx31 GLU 45 H 0.00 0.41 -0.30 -0.55 8.60 8.17 1qjx31 GLU 45 HA -0.01 0.07 0.33 -0.75 4.29 3.93 1qjx31 GLU 45 HB2 -0.00 0.07 0.12 -0.04 2.09 2.24 1qjx31 GLU 45 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 1qjx31 GLU 45 HG2 -0.00 0.04 0.06 -0.04 2.34 2.39 1qjx31 GLU 45 HG3 -0.00 -0.04 0.14 -0.04 2.34 2.39 1qjx31 MET 46 H 0.00 0.35 -0.38 -0.55 8.47 7.89 1qjx31 MET 46 HA -0.02 0.14 0.68 -0.75 4.52 4.56 1qjx31 MET 46 HB2 0.01 0.11 0.10 -0.04 2.15 2.33 1qjx31 MET 46 HB3 -0.01 -0.00 0.04 -0.04 2.03 2.02 1qjx31 MET 46 HG2 -0.01 0.03 -0.02 -0.04 2.63 2.59 1qjx31 MET 46 HG3 -0.01 -0.09 -0.12 -0.04 2.56 2.29 1qjx31 MET 46 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.05 1qjx31 CYS 47 H -0.01 0.28 -0.12 -0.55 8.50 8.11 1qjx31 CYS 47 HA -0.11 0.06 0.50 -0.75 4.58 4.28 1qjx31 CYS 47 HB2 0.02 0.10 0.07 -0.04 2.97 3.12 1qjx31 CYS 47 HB3 -0.25 -0.06 0.09 -0.04 2.97 2.70 1qjx31 GLN 48 H -0.05 0.24 -0.52 -0.55 8.47 7.59 1qjx31 GLN 48 HA -0.11 0.13 0.82 -0.75 4.36 4.44 1qjx31 GLN 48 HB2 -0.04 0.08 0.03 -0.04 2.15 2.17 1qjx31 GLN 48 HB3 -0.05 -0.06 0.12 -0.04 2.02 1.99 1qjx31 GLN 48 HG2 -0.03 0.11 -0.09 -0.04 2.40 2.35 1qjx31 GLN 48 HG3 -0.02 0.06 -0.11 -0.04 2.39 2.28 1qjx31 GLN 48 HE21 -0.00 -0.06 -0.07 -0.04 6.97 6.79 1qjx31 GLN 48 HE22 0.01 0.08 -0.13 -0.04 7.69 7.61 1qjx31 VAL 49 H -0.07 0.29 -0.39 -0.55 8.24 7.52 1qjx31 VAL 49 HA -0.07 0.09 0.85 -0.75 4.13 4.25 1qjx31 VAL 49 HB -0.05 0.08 0.12 -0.04 2.12 2.23 1qjx31 VAL 49 HG13 -0.04 0.03 -0.07 -0.04 0.97 0.85 1qjx31 VAL 49 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.87 1qjx31 ASP 50 H -0.08 0.08 0.11 -0.55 8.40 7.96 1qjx31 ASP 50 HA -0.07 0.24 0.38 -0.75 4.63 4.43 1qjx31 ASP 50 HB2 -0.11 -0.04 0.09 -0.04 2.71 2.62 1qjx31 ASP 50 HB3 0.08 -0.01 -0.11 -0.04 2.70 2.62 1qjx31 THR 51 H -0.01 0.37 0.46 -0.55 8.28 8.54 1qjx31 THR 51 HA -0.00 0.15 0.80 -0.75 4.39 4.59 1qjx31 THR 51 HB -0.05 0.02 0.24 -0.04 4.32 4.49 1qjx31 THR 51 HG23 -0.04 0.05 -0.05 -0.04 1.22 1.14 1qjx31 LEU 52 H -0.15 0.11 0.19 -0.55 8.37 7.97 1qjx31 LEU 52 HA -0.32 0.28 0.84 -0.75 4.35 4.40 1qjx31 LEU 52 HB2 -0.53 -0.04 0.12 -0.04 1.64 1.14 1qjx31 LEU 52 HB3 -0.31 0.09 0.06 -0.04 1.64 1.44 1qjx31 LEU 52 HG -0.29 -0.07 0.00 -0.04 1.64 1.24 1qjx31 LEU 52 HD13 -0.40 0.00 0.01 -0.04 0.93 0.50 1qjx31 LEU 52 HD23 -0.85 0.02 -0.08 -0.04 0.89 -0.06 1qjx31 ILE 53 H -0.11 0.68 0.41 -0.55 8.25 8.68 1qjx31 ILE 53 HA 0.05 0.20 0.76 -0.75 4.18 4.43 1qjx31 ILE 53 HB -0.03 -0.07 0.12 -0.04 1.89 1.88 1qjx31 ILE 53 HG12 0.01 0.01 -0.13 -0.04 1.49 1.34 1qjx31 ILE 53 HG13 -0.05 0.03 -0.15 -0.04 1.21 1.00 1qjx31 ILE 53 HG23 0.02 0.01 -0.30 -0.04 0.93 0.62 1qjx31 ILE 53 HD13 0.14 -0.00 -0.22 -0.04 0.88 0.75 1qjx31 PRO 54 HA -0.43 0.12 0.37 -0.51 4.44 3.99 1qjx31 PRO 54 HB2 -0.26 -0.04 0.15 -0.04 2.28 2.09 1qjx31 PRO 54 HB3 -0.56 -0.00 0.02 -0.04 2.02 1.43 1qjx31 PRO 54 HG2 -0.03 0.02 0.11 -0.04 2.03 2.09 1qjx31 PRO 54 HG3 -0.01 -0.02 0.05 -0.04 2.03 2.01 1qjx31 PRO 54 HD2 0.03 0.27 0.18 -0.04 3.68 4.12 1qjx31 PRO 54 HD3 0.16 0.21 0.16 -0.04 3.65 4.14 1qjx31 ILE 55 H -0.05 0.74 -0.13 -0.55 8.25 8.25 1qjx31 ILE 55 HA -0.07 0.01 0.30 -0.75 4.18 3.67 1qjx31 ILE 55 HB -0.13 0.00 -0.02 -0.04 1.89 1.70 1qjx31 ILE 55 HG12 -0.24 -0.01 -0.13 -0.04 1.49 1.07 1qjx31 ILE 55 HG13 -0.16 -0.02 0.01 -0.04 1.21 1.01 1qjx31 ILE 55 HG23 -0.12 0.03 -0.19 -0.04 0.93 0.61 1qjx31 ILE 55 HD13 -0.85 -0.01 -0.13 -0.04 0.88 -0.16 1qjx31 ASN 56 H -0.10 0.52 -0.17 -0.55 8.53 8.23 1qjx31 ASN 56 HA -0.05 0.12 0.78 -0.75 4.76 4.86 1qjx31 ASN 56 HB2 -0.04 0.09 -0.00 -0.04 2.88 2.88 1qjx31 ASN 56 HB3 -0.06 -0.00 0.24 -0.04 2.79 2.93 1qjx31 ASN 56 HD21 -0.01 -0.14 0.09 -0.04 7.03 6.93 1qjx31 ASN 56 HD22 -0.01 0.34 0.20 -0.04 7.74 8.23 1qjx31 SER 57 H -0.07 0.35 -0.54 -0.55 8.46 7.65 1qjx31 SER 57 HA -0.10 0.06 0.55 -0.75 4.49 4.25 1qjx31 SER 57 HB2 -0.07 -0.08 0.17 -0.04 3.95 3.92 1qjx31 SER 57 HB3 -0.13 0.02 0.09 -0.04 3.93 3.88 1qjx31 THR 58 H -0.05 0.40 -0.21 -0.55 8.28 7.87 1qjx31 THR 58 HA -0.03 0.14 0.55 -0.75 4.39 4.29 1qjx31 THR 58 HB -0.02 -0.07 0.11 -0.04 4.32 4.31 1qjx31 THR 58 HG23 -0.02 0.04 -0.01 -0.04 1.22 1.19 1qjx31 GLN 59 H -0.03 0.16 0.16 -0.55 8.47 8.21 1qjx31 GLN 59 HA -0.03 0.12 0.31 -0.75 4.36 4.00 1qjx31 GLN 59 HB2 -0.03 0.02 0.16 -0.04 2.15 2.26 1qjx31 GLN 59 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.01 1qjx31 GLN 59 HG2 -0.02 0.02 -0.11 -0.04 2.40 2.25 1qjx31 GLN 59 HG3 -0.03 0.03 0.09 -0.04 2.39 2.44 1qjx31 GLN 59 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.91 1qjx31 GLN 59 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.63 1qjx31 SER 60 H -0.02 0.02 -0.25 -0.55 8.46 7.66 1qjx31 SER 60 HA -0.02 0.16 0.48 -0.75 4.49 4.36 1qjx31 SER 60 HB2 -0.01 0.04 0.01 -0.04 3.95 3.94 1qjx31 SER 60 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.91 1qjx31 ASN 61 H -0.03 0.26 -0.33 -0.55 8.53 7.88 1qjx31 ASN 61 HA -0.03 0.11 0.67 -0.75 4.76 4.75 1qjx31 ASN 61 HB2 -0.05 0.01 0.20 -0.04 2.88 3.00 1qjx31 ASN 61 HB3 -0.06 -0.07 -0.07 -0.04 2.79 2.55 1qjx31 ASN 61 HD21 -0.02 -0.04 -0.00 -0.04 7.03 6.92 1qjx31 ASN 61 HD22 -0.03 0.09 0.10 -0.04 7.74 7.86 1qjx31 ILE 62 H -0.05 0.35 -0.13 -0.55 8.25 7.88 1qjx31 ILE 62 HA -0.08 -0.06 0.38 -0.75 4.18 3.67 1qjx31 ILE 62 HB -0.04 0.10 0.08 -0.04 1.89 1.98 1qjx31 ILE 62 HG12 -0.08 -0.06 -0.01 -0.04 1.49 1.31 1qjx31 ILE 62 HG13 -0.05 0.21 -0.22 -0.04 1.21 1.11 1qjx31 ILE 62 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.72 1qjx31 ILE 62 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.75 1qjx31 GLY 63 H -0.05 0.08 0.23 -0.55 8.43 8.15 1qjx31 GLY 63 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 1qjx31 GLY 63 HA3 -0.01 0.17 0.73 -0.51 4.01 4.39 1qjx31 ASN 64 H -0.04 0.26 0.19 -0.55 8.53 8.39 1qjx31 ASN 64 HA 0.01 0.14 0.84 -0.75 4.76 4.99 1qjx31 ASN 64 HB2 -0.02 0.25 -0.17 -0.04 2.88 2.91 1qjx31 ASN 64 HB3 -0.01 -0.19 -0.01 -0.04 2.79 2.53 1qjx31 ASN 64 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.95 1qjx31 ASN 64 HD22 -0.01 0.13 -0.13 -0.04 7.74 7.69 1qjx31 VAL 65 H 0.03 0.21 0.15 -0.55 8.24 8.08 1qjx31 VAL 65 HA 0.17 0.12 0.40 -0.75 4.13 4.07 1qjx31 VAL 65 HB 0.08 0.03 0.09 -0.04 2.12 2.28 1qjx31 VAL 65 HG13 0.05 0.02 0.06 -0.04 0.97 1.05 1qjx31 VAL 65 HG23 0.03 0.01 -0.08 -0.04 0.95 0.87 1qjx31 SER 66 H 0.01 0.08 -0.28 -0.55 8.46 7.73 1qjx31 SER 66 HA 0.02 0.05 0.28 -0.75 4.49 4.08 1qjx31 SER 66 HB2 -0.00 0.04 0.08 -0.04 3.95 4.03 1qjx31 SER 66 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 1qjx31 MET 67 H -0.07 0.45 -0.64 -0.55 8.47 7.66 1qjx31 MET 67 HA -0.11 0.28 0.39 -0.75 4.52 4.33 1qjx31 MET 67 HB2 -0.23 -0.07 -0.20 -0.04 2.15 1.61 1qjx31 MET 67 HB3 -0.14 0.07 -0.22 -0.04 2.03 1.69 1qjx31 MET 67 HG2 -0.26 0.41 0.09 -0.04 2.63 2.83 1qjx31 MET 67 HG3 -0.91 -0.03 -0.28 -0.04 2.56 1.30 1qjx31 MET 67 HE3 -0.09 0.02 -0.02 -0.04 2.10 1.97 1qjx31 TYR 68 H 0.02 0.58 -0.26 -0.55 8.29 8.08 1qjx31 TYR 68 HA -0.07 0.13 0.83 -0.75 4.56 4.69 1qjx31 TYR 68 HB2 -0.06 0.17 0.11 -0.04 3.06 3.24 1qjx31 TYR 68 HB3 -0.10 -0.08 0.14 -0.04 2.98 2.90 1qjx31 TYR 68 HD2 -0.07 0.06 -0.23 -0.04 7.15 6.88 1qjx31 TYR 68 HE2 -0.04 0.06 -0.15 -0.04 6.85 6.68 1qjx31 THR 69 H 0.02 0.39 -0.25 -0.55 8.28 7.89 1qjx31 THR 69 HA 0.03 0.37 1.23 -0.75 4.39 5.28 1qjx31 THR 69 HB 0.03 -0.07 0.03 -0.04 4.32 4.27 1qjx31 THR 69 HG23 0.04 -0.01 -0.22 -0.04 1.22 0.99 1qjx31 VAL 70 H 0.07 0.41 0.34 -0.55 8.24 8.51 1qjx31 VAL 70 HA 0.03 0.17 0.86 -0.75 4.13 4.44 1qjx31 VAL 70 HB 0.13 -0.04 0.04 -0.04 2.12 2.22 1qjx31 VAL 70 HG13 0.15 0.01 -0.20 -0.04 0.97 0.89 1qjx31 VAL 70 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.67 1qjx31 THR 71 H 0.05 0.18 0.13 -0.55 8.28 8.09 1qjx31 THR 71 HA 0.06 0.27 0.99 -0.75 4.39 4.96 1qjx31 THR 71 HB 0.02 -0.01 0.08 -0.04 4.32 4.37 1qjx31 THR 71 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 1qjx31 LEU 72 H 0.11 0.71 0.40 -0.55 8.37 9.05 1qjx31 LEU 72 HA 0.17 0.17 0.87 -0.75 4.35 4.80 1qjx31 LEU 72 HB2 0.49 -0.03 -0.02 -0.04 1.64 2.03 1qjx31 LEU 72 HB3 0.42 -0.04 -0.02 -0.04 1.64 1.96 1qjx31 LEU 72 HG 0.19 0.00 -0.46 -0.04 1.64 1.33 1qjx31 LEU 72 HD13 0.36 -0.01 -0.22 -0.04 0.93 1.02 1qjx31 LEU 72 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 1qjx31 SER 73 H 0.08 0.26 0.19 -0.55 8.46 8.43 1qjx31 SER 73 HA -1.32 0.16 0.60 -0.75 4.49 3.17 1qjx31 SER 73 HB2 -0.29 0.16 0.19 -0.04 3.95 3.97 1qjx31 SER 73 HB3 -0.23 -0.02 -0.20 -0.04 3.93 3.44 1qjx31 PRO 74 HA -0.00 -0.01 0.59 -0.51 4.44 4.51 1qjx31 PRO 74 HB2 -0.05 -0.03 0.08 -0.04 2.28 2.25 1qjx31 PRO 74 HB3 0.04 0.08 0.17 -0.04 2.02 2.26 1qjx31 PRO 74 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.11 1qjx31 PRO 74 HG3 0.20 0.05 0.06 -0.04 2.03 2.31 1qjx31 PRO 74 HD2 -0.26 0.10 0.30 -0.04 3.68 3.78 1qjx31 PRO 74 HD3 -0.83 0.22 0.24 -0.04 3.65 3.24 1qjx31 GLN 75 H -0.17 0.05 0.32 -0.55 8.47 8.13 1qjx31 GLN 75 HA -0.17 0.17 0.90 -0.75 4.36 4.51 1qjx31 GLN 75 HB2 -0.29 -0.01 0.15 -0.04 2.15 1.96 1qjx31 GLN 75 HB3 -0.22 0.01 0.22 -0.04 2.02 1.99 1qjx31 GLN 75 HG2 -0.94 0.03 0.13 -0.04 2.40 1.58 1qjx31 GLN 75 HG3 -1.09 -0.05 0.10 -0.04 2.39 1.31 1qjx31 GLN 75 HE21 -0.09 -0.04 -0.07 -0.04 6.97 6.73 1qjx31 GLN 75 HE22 -0.27 0.52 -0.10 -0.04 7.69 7.79 1qjx31 THR 76 H -0.08 0.09 0.23 -0.55 8.28 7.97 1qjx31 THR 76 HA -0.04 0.21 0.86 -0.75 4.39 4.67 1qjx31 THR 76 HB -0.03 -0.01 0.11 -0.04 4.32 4.35 1qjx31 THR 76 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.09 1qjx31 LYS 77 H -0.07 0.04 0.16 -0.55 8.42 8.00 1qjx31 LYS 77 HA -0.02 0.16 0.86 -0.75 4.32 4.57 1qjx31 LYS 77 HB2 -0.02 -0.05 0.12 -0.04 1.87 1.88 1qjx31 LYS 77 HB3 0.00 0.10 0.03 -0.04 1.79 1.88 1qjx31 LYS 77 HG2 -0.01 0.10 -0.07 -0.04 1.46 1.44 1qjx31 LYS 77 HG3 -0.02 -0.04 -0.06 -0.04 1.46 1.30 1qjx31 LYS 77 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1qjx31 LYS 77 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1qjx31 LYS 77 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1qjx31 LYS 77 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1qjx31 LEU 78 H -0.01 0.12 0.10 -0.55 8.37 8.04 1qjx31 LEU 78 HA -0.01 0.15 0.55 -0.75 4.35 4.29 1qjx31 LEU 78 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 1qjx31 LEU 78 HB3 0.01 0.04 0.09 -0.04 1.64 1.74 1qjx31 LEU 78 HG -0.01 -0.03 -0.01 -0.04 1.64 1.55 1qjx31 LEU 78 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 1qjx31 LEU 78 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1qjx31 ALA 79 H 0.08 0.24 0.15 -0.55 8.40 8.32 1qjx31 ALA 79 HA 0.19 0.30 0.42 -0.75 4.34 4.50 1qjx31 ALA 79 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1qjx31 GLU 80 H 0.17 0.08 -0.22 -0.55 8.60 8.09 1qjx31 GLU 80 HA 0.21 0.08 0.46 -0.75 4.29 4.28 1qjx31 GLU 80 HB2 0.12 -0.06 0.08 -0.04 2.09 2.19 1qjx31 GLU 80 HB3 0.12 0.14 0.01 -0.04 1.99 2.23 1qjx31 GLU 80 HG2 0.03 0.09 -0.17 -0.04 2.34 2.26 1qjx31 GLU 80 HG3 -0.02 -0.06 0.06 -0.04 2.34 2.27 1qjx31 GLU 81 H 0.04 0.10 0.20 -0.55 8.60 8.40 1qjx31 GLU 81 HA -0.88 0.13 0.68 -0.75 4.29 3.46 1qjx31 GLU 81 HB2 -0.76 -0.00 0.07 -0.04 2.09 1.36 1qjx31 GLU 81 HB3 -0.30 -0.02 0.08 -0.04 1.99 1.71 1qjx31 GLU 81 HG2 -0.59 -0.03 -0.23 -0.04 2.34 1.46 1qjx31 GLU 81 HG3 -1.64 0.03 0.03 -0.04 2.34 0.72 1qjx31 ILE 82 H -0.61 0.79 0.40 -0.55 8.25 8.28 1qjx31 ILE 82 HA -0.07 0.18 0.87 -0.75 4.18 4.41 1qjx31 ILE 82 HB -0.36 -0.05 -0.04 -0.04 1.89 1.39 1qjx31 ILE 82 HG12 -0.30 0.03 -0.15 -0.04 1.49 1.03 1qjx31 ILE 82 HG13 -0.35 0.03 -0.31 -0.04 1.21 0.54 1qjx31 ILE 82 HG23 0.06 0.00 -0.20 -0.04 0.93 0.75 1qjx31 ILE 82 HD13 -0.72 -0.02 -0.27 -0.04 0.88 -0.18 1qjx31 PHE 83 H -0.58 0.21 0.33 -0.55 8.34 7.74 1qjx31 PHE 83 HA -0.13 0.14 0.45 -0.75 4.62 4.33 1qjx31 PHE 83 HB2 -0.04 0.03 0.09 -0.04 3.15 3.19 1qjx31 PHE 83 HB3 -0.06 0.11 -0.21 -0.04 3.06 2.86 1qjx31 PHE 83 HD2 -0.04 0.02 -0.37 -0.04 7.28 6.86 1qjx31 PHE 83 HE2 -0.05 0.02 -0.23 -0.04 7.38 7.08 1qjx31 PHE 83 HZ 0.02 0.01 -0.21 -0.04 7.32 7.10 1qjx31 ALA 84 H 0.21 0.31 0.16 -0.55 8.40 8.54 1qjx31 ALA 84 HA 0.06 0.33 0.89 -0.75 4.34 4.86 1qjx31 ALA 84 HB3 -0.08 -0.00 -0.01 -0.04 1.41 1.28 1qjx31 ILE 85 H 0.21 0.59 0.37 -0.55 8.25 8.87 1qjx31 ILE 85 HA 0.15 0.14 0.80 -0.75 4.18 4.52 1qjx31 ILE 85 HB 0.11 0.04 0.14 -0.04 1.89 2.14 1qjx31 ILE 85 HG12 0.24 -0.05 -0.08 -0.04 1.49 1.57 1qjx31 ILE 85 HG13 0.11 0.01 -0.35 -0.04 1.21 0.94 1qjx31 ILE 85 HG23 0.09 -0.02 -0.20 -0.04 0.93 0.76 1qjx31 ILE 85 HD13 0.06 0.01 -0.15 -0.04 0.88 0.76 1qjx31 LYS 86 H 0.15 0.19 0.19 -0.55 8.42 8.39 1qjx31 LYS 86 HA 0.15 0.20 0.77 -0.75 4.32 4.68 1qjx31 LYS 86 HB2 0.11 0.07 0.13 -0.04 1.87 2.14 1qjx31 LYS 86 HB3 0.07 -0.17 0.09 -0.04 1.79 1.73 1qjx31 LYS 86 HG2 0.06 0.04 0.07 -0.04 1.46 1.60 1qjx31 LYS 86 HG3 0.23 -0.00 0.04 -0.04 1.46 1.69 1qjx31 LYS 86 HD2 0.10 0.01 0.06 -0.04 1.69 1.83 1qjx31 LYS 86 HD3 0.08 -0.05 0.05 -0.04 1.68 1.72 1qjx31 LYS 86 HE2 0.19 -0.00 0.01 -0.04 2.99 3.15 1qjx31 LYS 86 HE3 0.14 0.04 0.04 -0.04 2.99 3.17 1qjx31 VAL 87 H 0.07 0.59 0.21 -0.55 8.24 8.55 1qjx31 VAL 87 HA 0.15 0.15 0.43 -0.75 4.13 4.11 1qjx31 VAL 87 HB 0.20 0.08 -0.33 -0.04 2.12 2.03 1qjx31 VAL 87 HG13 0.26 -0.01 -0.25 -0.04 0.97 0.93 1qjx31 VAL 87 HG23 0.09 -0.00 -0.25 -0.04 0.95 0.75 1qjx31 ASP 88 H 0.10 -0.01 -0.14 -0.55 8.40 7.81 1qjx31 ASP 88 HA 0.19 0.04 0.36 -0.75 4.63 4.47 1qjx31 ASP 88 HB2 0.08 -0.03 0.08 -0.04 2.71 2.80 1qjx31 ASP 88 HB3 0.12 0.10 -0.03 -0.04 2.70 2.85 1qjx31 ILE 89 H -0.61 0.13 0.15 -0.55 8.25 7.37 1qjx31 ILE 89 HA -0.24 0.09 0.23 -0.75 4.18 3.50 1qjx31 ILE 89 HB -1.44 0.01 0.06 -0.04 1.89 0.48 1qjx31 ILE 89 HG12 -0.24 -0.02 -0.11 -0.04 1.49 1.08 1qjx31 ILE 89 HG13 -0.23 0.05 -0.20 -0.04 1.21 0.79 1qjx31 ILE 89 HG23 -0.72 0.01 -0.16 -0.04 0.93 0.02 1qjx31 ILE 89 HD13 -0.26 -0.01 -0.08 -0.04 0.88 0.48 1qjx31 ALA 90 H -0.16 0.11 -0.33 -0.55 8.40 7.47 1qjx31 ALA 90 HA -0.12 0.24 0.90 -0.75 4.34 4.61 1qjx31 ALA 90 HB3 -0.05 0.09 -0.03 -0.04 1.41 1.38 1qjx31 SER 91 H -0.06 0.55 -0.24 -0.55 8.46 8.16 1qjx31 SER 91 HA -0.07 0.13 0.73 -0.75 4.49 4.53 1qjx31 SER 91 HB2 0.06 -0.04 0.13 -0.04 3.95 4.06 1qjx31 SER 91 HB3 0.04 -0.08 0.02 -0.04 3.93 3.88 1qjx31 HIS 92 H 0.12 0.14 0.17 -0.55 8.41 8.29 1qjx31 HIS 92 HA 0.01 -0.06 0.66 -0.75 4.63 4.49 1qjx31 HIS 92 HB2 0.02 0.01 0.12 -0.04 3.26 3.37 1qjx31 HIS 92 HB3 0.00 0.07 0.07 -0.04 3.20 3.31 1qjx31 HIS 92 HD2 0.02 -0.03 0.09 -0.04 6.97 7.00 1qjx31 HIS 92 HE1 -0.00 0.04 -0.04 -0.04 7.75 7.70 1qjx31 PRO 93 HA 0.11 -0.01 0.32 -0.51 4.44 4.35 1qjx31 PRO 93 HB2 0.00 0.03 -0.14 -0.04 2.28 2.13 1qjx31 PRO 93 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1qjx31 PRO 93 HG2 0.02 0.00 -0.13 -0.04 2.03 1.88 1qjx31 PRO 93 HG3 0.00 0.11 0.06 -0.04 2.03 2.16 1qjx31 PRO 93 HD2 0.07 0.08 0.19 -0.04 3.68 3.99 1qjx31 PRO 93 HD3 0.07 0.12 0.31 -0.04 3.65 4.11 1qjx31 LEU 94 H 0.01 0.33 -0.04 -0.55 8.37 8.12 1qjx31 LEU 94 HA 0.01 0.03 0.51 -0.75 4.35 4.14 1qjx31 LEU 94 HB2 -0.02 0.22 -0.04 -0.04 1.64 1.75 1qjx31 LEU 94 HB3 -0.05 0.04 -0.03 -0.04 1.64 1.56 1qjx31 LEU 94 HG 0.11 -0.03 -0.16 -0.04 1.64 1.52 1qjx31 LEU 94 HD13 0.15 0.01 -0.30 -0.04 0.93 0.76 1qjx31 LEU 94 HD23 0.15 -0.03 -0.11 -0.04 0.89 0.86 1qjx31 ALA 95 H -0.15 0.27 -0.22 -0.55 8.40 7.75 1qjx31 ALA 95 HA -0.13 0.11 0.20 -0.75 4.34 3.76 1qjx31 ALA 95 HB3 -0.35 -0.00 -0.20 -0.04 1.41 0.81 1qjx31 THR 96 H -0.01 0.10 -0.30 -0.55 8.28 7.53 1qjx31 THR 96 HA 0.00 0.19 0.65 -0.75 4.39 4.48 1qjx31 THR 96 HB 0.04 -0.02 0.15 -0.04 4.32 4.45 1qjx31 THR 96 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.18 1qjx31 THR 97 H -0.02 0.54 -0.25 -0.55 8.28 7.99 1qjx31 THR 97 HA 0.00 0.14 0.57 -0.75 4.39 4.35 1qjx31 THR 97 HB -0.05 -0.09 0.08 -0.04 4.32 4.22 1qjx31 THR 97 HG23 -0.00 0.09 0.02 -0.04 1.22 1.28 1qjx31 LEU 98 H -0.03 0.16 0.18 -0.55 8.37 8.13 1qjx31 LEU 98 HA 0.00 0.09 0.34 -0.75 4.35 4.03 1qjx31 LEU 98 HB2 -0.02 0.01 0.17 -0.04 1.64 1.75 1qjx31 LEU 98 HB3 -0.05 0.09 0.14 -0.04 1.64 1.78 1qjx31 LEU 98 HG -0.01 -0.02 -0.18 -0.04 1.64 1.39 1qjx31 LEU 98 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1qjx31 LEU 98 HD23 -0.02 0.03 0.03 -0.04 0.89 0.89 1qjx31 ILE 99 H -0.09 0.14 -0.14 -0.55 8.25 7.61 1qjx31 ILE 99 HA -0.07 0.04 0.42 -0.75 4.18 3.82 1qjx31 ILE 99 HB -0.23 0.10 0.08 -0.04 1.89 1.81 1qjx31 ILE 99 HG12 -0.34 0.02 -0.17 -0.04 1.49 0.96 1qjx31 ILE 99 HG13 -0.31 -0.06 0.06 -0.04 1.21 0.86 1qjx31 ILE 99 HG23 -0.22 0.01 -0.16 -0.04 0.93 0.52 1qjx31 ILE 99 HD13 -1.01 0.04 -0.07 -0.04 0.88 -0.20 1qjx31 GLY 100 H -0.07 0.10 -0.40 -0.55 8.43 7.51 1qjx31 GLY 100 HA2 -0.08 0.05 0.36 -0.51 4.01 3.83 1qjx31 GLY 100 HA3 -0.07 0.24 0.23 -0.51 4.01 3.91 1qjx31 GLU 101 H -0.00 0.54 -0.17 -0.55 8.60 8.42 1qjx31 GLU 101 HA -0.00 0.05 0.42 -0.75 4.29 4.00 1qjx31 GLU 101 HB2 0.05 0.05 0.09 -0.04 2.09 2.24 1qjx31 GLU 101 HB3 0.08 -0.10 -0.05 -0.04 1.99 1.88 1qjx31 GLU 101 HG2 0.01 0.18 -0.01 -0.04 2.34 2.47 1qjx31 GLU 101 HG3 0.03 -0.03 -0.12 -0.04 2.34 2.18 1qjx31 ILE 102 H 0.09 0.52 -0.16 -0.55 8.25 8.14 1qjx31 ILE 102 HA 0.33 0.03 0.40 -0.75 4.18 4.19 1qjx31 ILE 102 HB 0.12 0.08 0.09 -0.04 1.89 2.14 1qjx31 ILE 102 HG12 0.13 -0.06 -0.01 -0.04 1.49 1.51 1qjx31 ILE 102 HG13 0.10 0.13 0.04 -0.04 1.21 1.43 1qjx31 ILE 102 HG23 0.24 -0.03 -0.18 -0.04 0.93 0.92 1qjx31 ILE 102 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.76 1qjx31 ALA 103 H 0.12 0.58 -0.26 -0.55 8.40 8.30 1qjx31 ALA 103 HA 0.28 -0.05 0.29 -0.75 4.34 4.11 1qjx31 ALA 103 HB3 0.07 0.03 -0.01 -0.04 1.41 1.46 1qjx31 SER 104 H 0.08 0.34 -0.73 -0.55 8.46 7.59 1qjx31 SER 104 HA 0.03 0.08 0.45 -0.75 4.49 4.29 1qjx31 SER 104 HB2 -0.10 0.22 0.14 -0.04 3.95 4.18 1qjx31 SER 104 HB3 -0.12 -0.28 0.18 -0.04 3.93 3.67 1qjx31 TYR 105 H 0.25 0.54 -0.60 -0.55 8.29 7.93 1qjx31 TYR 105 HA -0.10 0.18 0.70 -0.75 4.56 4.58 1qjx31 TYR 105 HB2 -0.00 0.21 0.13 -0.04 3.06 3.35 1qjx31 TYR 105 HB3 -0.38 -0.13 0.18 -0.04 2.98 2.61 1qjx31 TYR 105 HD2 -0.05 0.13 0.09 -0.04 7.15 7.28 1qjx31 TYR 105 HE2 -0.03 -0.04 0.00 -0.04 6.85 6.74 1qjx31 PHE 106 H 0.21 0.50 -0.24 -0.55 8.34 8.26 1qjx31 PHE 106 HA 0.05 0.12 0.70 -0.75 4.62 4.74 1qjx31 PHE 106 HB2 0.10 0.09 0.01 -0.04 3.15 3.31 1qjx31 PHE 106 HB3 0.06 0.01 0.00 -0.04 3.06 3.09 1qjx31 PHE 106 HD2 0.07 0.05 -0.45 -0.04 7.28 6.92 1qjx31 PHE 106 HE2 0.04 -0.06 -0.11 -0.04 7.38 7.21 1qjx31 PHE 106 HZ 0.01 -0.06 -0.06 -0.04 7.32 7.17 1qjx31 THR 107 H 0.11 0.55 0.36 -0.55 8.28 8.75 1qjx31 THR 107 HA 0.18 0.09 0.82 -0.75 4.39 4.73 1qjx31 THR 107 HB -0.36 -0.02 0.15 -0.04 4.32 4.04 1qjx31 THR 107 HG23 0.27 -0.04 0.03 -0.04 1.22 1.44 1qjx31 HIS 108 H 0.09 0.54 0.31 -0.55 8.41 8.80 1qjx31 HIS 108 HA 0.16 0.34 1.18 -0.75 4.63 5.55 1qjx31 HIS 108 HB2 -0.09 -0.11 -0.00 -0.04 3.26 3.02 1qjx31 HIS 108 HB3 -0.01 0.02 0.03 -0.04 3.20 3.20 1qjx31 HIS 108 HD2 -0.27 0.16 -0.35 -0.04 6.97 6.47 1qjx31 HIS 108 HE1 -0.14 -0.02 -0.08 -0.04 7.75 7.47 1qjx31 TRP 109 H 0.27 0.53 0.36 -0.55 7.97 8.58 1qjx31 TRP 109 HA -0.13 0.28 0.94 -0.75 4.62 4.95 1qjx31 TRP 109 HB2 -0.12 0.01 0.11 -0.04 3.23 3.19 1qjx31 TRP 109 HB3 0.08 0.02 -0.23 -0.04 3.23 3.06 1qjx31 TRP 109 HD1 0.21 0.02 -0.65 -0.04 7.22 6.76 1qjx31 TRP 109 HE1 0.22 0.14 -0.14 -0.04 10.20 10.37 1qjx31 TRP 109 HE3 0.12 0.06 -0.18 -0.04 7.59 7.56 1qjx31 TRP 109 HZ2 0.20 -0.05 -0.05 -0.04 7.44 7.50 1qjx31 TRP 109 HZ3 0.39 0.10 -0.21 -0.04 7.13 7.36 1qjx31 TRP 109 HH2 0.28 0.04 -0.11 -0.04 7.19 7.37 1qjx31 THR 110 H -0.33 0.45 0.38 -0.55 8.28 8.23 1qjx31 THR 110 HA -2.31 0.08 0.51 -0.75 4.39 1.91 1qjx31 THR 110 HB -1.35 0.04 -0.05 -0.04 4.32 2.92 1qjx31 THR 110 HG23 -0.78 0.03 -0.15 -0.04 1.22 0.28 1qjx31 GLY 111 H -1.84 0.14 0.13 -0.55 8.43 6.31 1qjx31 GLY 111 HA2 -0.29 0.00 0.22 -0.51 4.01 3.44 1qjx31 GLY 111 HA3 -0.11 0.17 0.56 -0.51 4.01 4.12 1qjx31 SER 112 H 0.12 -0.01 0.07 -0.55 8.46 8.09 1qjx31 SER 112 HA 0.29 0.37 0.87 -0.75 4.49 5.27 1qjx31 SER 112 HB2 0.09 -0.14 0.03 -0.04 3.95 3.89 1qjx31 SER 112 HB3 0.12 0.20 -0.07 -0.04 3.93 4.14 1qjx31 LEU 113 H 0.18 0.53 0.28 -0.55 8.37 8.81 1qjx31 LEU 113 HA -0.06 0.16 1.00 -0.75 4.35 4.69 1qjx31 LEU 113 HB2 0.21 -0.02 0.07 -0.04 1.64 1.86 1qjx31 LEU 113 HB3 -0.30 0.04 0.01 -0.04 1.64 1.35 1qjx31 LEU 113 HG 0.40 0.01 -0.16 -0.04 1.64 1.84 1qjx31 LEU 113 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.97 1qjx31 LEU 113 HD23 -0.07 -0.00 -0.17 -0.04 0.89 0.61 1qjx31 ARG 114 H -0.26 0.80 0.34 -0.55 8.46 8.78 1qjx31 ARG 114 HA -0.01 0.18 0.95 -0.75 4.34 4.70 1qjx31 ARG 114 HB2 -0.08 -0.06 -0.19 -0.04 1.90 1.53 1qjx31 ARG 114 HB3 -0.16 0.03 -0.01 -0.04 1.80 1.62 1qjx31 ARG 114 HG2 -0.12 -0.04 -0.35 -0.04 1.67 1.12 1qjx31 ARG 114 HG3 -0.05 0.02 -0.20 -0.04 1.67 1.39 1qjx31 ARG 114 HD2 -0.09 -0.02 -0.17 -0.04 3.22 2.91 1qjx31 ARG 114 HD3 -0.05 -0.03 -0.16 -0.04 3.22 2.94 1qjx31 PHE 115 H 0.21 0.78 0.32 -0.55 8.34 9.09 1qjx31 PHE 115 HA -0.14 0.32 1.10 -0.75 4.62 5.14 1qjx31 PHE 115 HB2 0.15 -0.01 0.14 -0.04 3.15 3.38 1qjx31 PHE 115 HB3 -0.08 0.02 -0.01 -0.04 3.06 2.94 1qjx31 PHE 115 HD2 0.01 0.05 -0.10 -0.04 7.28 7.20 1qjx31 PHE 115 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.23 1qjx31 PHE 115 HZ 0.02 0.08 -0.11 -0.04 7.32 7.27 1qjx31 SER 116 H -0.23 0.51 0.26 -0.55 8.46 8.45 1qjx31 SER 116 HA -0.18 0.34 1.22 -0.75 4.49 5.12 1qjx31 SER 116 HB2 -0.22 -0.09 -0.03 -0.04 3.95 3.56 1qjx31 SER 116 HB3 -0.26 0.01 -0.03 -0.04 3.93 3.60 1qjx31 PHE 117 H -0.12 0.53 0.34 -0.55 8.34 8.54 1qjx31 PHE 117 HA 0.22 0.38 1.10 -0.75 4.62 5.55 1qjx31 PHE 117 HB2 -0.63 -0.06 0.04 -0.04 3.15 2.45 1qjx31 PHE 117 HB3 0.20 0.03 -0.06 -0.04 3.06 3.19 1qjx31 PHE 117 HD2 0.03 0.03 -0.19 -0.04 7.28 7.11 1qjx31 PHE 117 HE2 0.16 0.00 -0.20 -0.04 7.38 7.30 1qjx31 PHE 117 HZ 0.24 0.00 -0.18 -0.04 7.32 7.35 1qjx31 MET 118 H 0.42 0.52 0.27 -0.55 8.47 9.14 1qjx31 MET 118 HA 0.35 0.30 0.95 -0.75 4.52 5.37 1qjx31 MET 118 HB2 0.29 -0.05 -0.10 -0.04 2.15 2.25 1qjx31 MET 118 HB3 0.38 -0.08 0.09 -0.04 2.03 2.38 1qjx31 MET 118 HG2 0.22 0.09 -0.33 -0.04 2.63 2.56 1qjx31 MET 118 HG3 0.22 0.01 -0.10 -0.04 2.56 2.65 1qjx31 MET 118 HE3 0.19 -0.01 -0.09 -0.04 2.10 2.15 1qjx31 PHE 119 H 0.70 0.55 0.27 -0.55 8.34 9.31 1qjx31 PHE 119 HA 0.29 0.06 0.73 -0.75 4.62 4.95 1qjx31 PHE 119 HB2 0.17 0.01 0.08 -0.04 3.15 3.36 1qjx31 PHE 119 HB3 0.19 0.07 0.16 -0.04 3.06 3.44 1qjx31 PHE 119 HD2 0.01 0.06 -0.12 -0.04 7.28 7.19 1qjx31 PHE 119 HE2 -0.01 0.09 -0.15 -0.04 7.38 7.26 1qjx31 PHE 119 HZ -0.24 0.01 -0.15 -0.04 7.32 6.89 1qjx31 CYS 120 H -0.55 0.52 0.32 -0.55 8.50 8.25 1qjx31 CYS 120 HA -0.09 0.25 0.99 -0.75 4.58 4.97 1qjx31 CYS 120 HB2 -0.11 -0.00 -0.01 -0.04 2.97 2.81 1qjx31 CYS 120 HB3 -0.06 -0.05 0.15 -0.04 2.97 2.97 1qjx31 GLY 121 H -1.83 0.04 -0.05 -0.55 8.43 6.05 1qjx31 GLY 121 HA2 -0.19 0.05 0.53 -0.51 4.01 3.89 1qjx31 GLY 121 HA3 -0.32 0.03 0.33 -0.51 4.01 3.53 1qjx31 THR 122 H 0.04 0.09 0.14 -0.55 8.28 8.00 1qjx31 THR 122 HA 0.02 0.14 0.45 -0.75 4.39 4.26 1qjx31 THR 122 HB 0.03 -0.01 0.18 -0.04 4.32 4.47 1qjx31 THR 122 HG23 0.04 0.04 0.12 -0.04 1.22 1.38 1qjx31 ALA 123 H 0.04 0.13 0.17 -0.55 8.40 8.19 1qjx31 ALA 123 HA 0.07 0.19 0.38 -0.75 4.34 4.22 1qjx31 ALA 123 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 1qjx31 ASN 124 H 0.03 -0.05 -0.38 -0.55 8.53 7.57 1qjx31 ASN 124 HA -0.00 0.21 0.71 -0.75 4.76 4.92 1qjx31 ASN 124 HB2 0.01 -0.05 0.02 -0.04 2.88 2.82 1qjx31 ASN 124 HB3 0.00 0.03 0.08 -0.04 2.79 2.86 1qjx31 ASN 124 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 1qjx31 ASN 124 HD22 -0.00 0.02 0.04 -0.04 7.74 7.76 1qjx31 THR 125 H 0.03 0.33 -0.42 -0.55 8.28 7.68 1qjx31 THR 125 HA -0.13 0.22 0.78 -0.75 4.39 4.50 1qjx31 THR 125 HB 0.18 0.08 0.03 -0.04 4.32 4.56 1qjx31 THR 125 HG23 -0.55 0.01 -0.18 -0.04 1.22 0.45 1qjx31 THR 126 H -0.22 0.57 0.35 -0.55 8.28 8.42 1qjx31 THR 126 HA -0.27 0.27 0.93 -0.75 4.39 4.56 1qjx31 THR 126 HB -0.15 -0.04 0.12 -0.04 4.32 4.20 1qjx31 THR 126 HG23 -0.09 0.04 -0.15 -0.04 1.22 0.99 1qjx31 LEU 127 H -0.31 0.28 0.22 -0.55 8.37 8.01 1qjx31 LEU 127 HA -0.17 0.21 0.51 -0.75 4.35 4.15 1qjx31 LEU 127 HB2 -0.32 0.18 0.07 -0.04 1.64 1.53 1qjx31 LEU 127 HB3 -0.74 -0.02 -0.32 -0.04 1.64 0.52 1qjx31 LEU 127 HG -0.36 -0.02 -0.49 -0.04 1.64 0.73 1qjx31 LEU 127 HD13 0.12 -0.03 -0.22 -0.04 0.93 0.76 1qjx31 LEU 127 HD23 -0.40 0.00 -0.21 -0.04 0.89 0.24 1qjx31 LYS 128 H -0.09 0.15 0.17 -0.55 8.42 8.09 1qjx31 LYS 128 HA -0.20 0.47 1.08 -0.75 4.32 4.92 1qjx31 LYS 128 HB2 -0.03 -0.16 0.15 -0.04 1.87 1.78 1qjx31 LYS 128 HB3 -0.02 0.04 -0.03 -0.04 1.79 1.74 1qjx31 LYS 128 HG2 -0.06 0.08 0.03 -0.04 1.46 1.47 1qjx31 LYS 128 HG3 -0.09 -0.03 -0.17 -0.04 1.46 1.12 1qjx31 LYS 128 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.53 1qjx31 LYS 128 HD3 -0.00 0.03 -0.08 -0.04 1.68 1.59 1qjx31 LYS 128 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1qjx31 LYS 128 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 1qjx31 VAL 129 H -0.08 0.65 0.31 -0.55 8.24 8.57 1qjx31 VAL 129 HA -0.02 0.03 1.10 -0.75 4.13 4.49 1qjx31 VAL 129 HB -0.10 0.02 -0.02 -0.04 2.12 1.97 1qjx31 VAL 129 HG13 0.05 0.01 -0.24 -0.04 0.97 0.75 1qjx31 VAL 129 HG23 -0.24 0.00 -0.21 -0.04 0.95 0.46 1qjx31 LEU 130 H 0.07 0.74 0.28 -0.55 8.37 8.92 1qjx31 LEU 130 HA 0.13 0.26 1.13 -0.75 4.35 5.11 1qjx31 LEU 130 HB2 0.06 -0.04 -0.11 -0.04 1.64 1.51 1qjx31 LEU 130 HB3 0.13 -0.07 0.03 -0.04 1.64 1.70 1qjx31 LEU 130 HG 0.11 0.09 -0.13 -0.04 1.64 1.67 1qjx31 LEU 130 HD13 -0.18 -0.00 -0.12 -0.04 0.93 0.59 1qjx31 LEU 130 HD23 -0.05 -0.00 -0.42 -0.04 0.89 0.38 1qjx31 LEU 131 H 0.14 0.72 0.34 -0.55 8.37 9.03 1qjx31 LEU 131 HA -0.01 0.21 1.00 -0.75 4.35 4.80 1qjx31 LEU 131 HB2 0.09 -0.02 0.15 -0.04 1.64 1.81 1qjx31 LEU 131 HB3 0.03 0.04 -0.04 -0.04 1.64 1.63 1qjx31 LEU 131 HG -0.01 -0.10 -0.32 -0.04 1.64 1.17 1qjx31 LEU 131 HD13 -0.07 0.00 -0.17 -0.04 0.93 0.64 1qjx31 LEU 131 HD23 -0.54 0.02 -0.13 -0.04 0.89 0.20 1qjx31 ALA 132 H 0.11 0.67 0.35 -0.55 8.40 8.98 1qjx31 ALA 132 HA 0.21 0.29 1.24 -0.75 4.34 5.32 1qjx31 ALA 132 HB3 0.13 0.00 -0.19 -0.04 1.41 1.31 1qjx31 TYR 133 H 0.23 0.99 0.38 -0.55 8.29 9.34 1qjx31 TYR 133 HA 0.09 0.28 1.13 -0.75 4.56 5.30 1qjx31 TYR 133 HB2 0.09 -0.06 -0.02 -0.04 3.06 3.03 1qjx31 TYR 133 HB3 0.09 -0.02 0.18 -0.04 2.98 3.19 1qjx31 TYR 133 HD2 0.07 0.03 0.01 -0.04 7.15 7.22 1qjx31 TYR 133 HE2 0.03 -0.02 -0.06 -0.04 6.85 6.75 1qjx31 THR 134 H -0.07 0.63 0.31 -0.55 8.28 8.60 1qjx31 THR 134 HA -0.25 0.19 1.07 -0.75 4.39 4.65 1qjx31 THR 134 HB 0.12 -0.17 0.18 -0.04 4.32 4.41 1qjx31 THR 134 HG23 -0.01 0.09 -0.07 -0.04 1.22 1.20 1qjx31 PRO 135 HA -0.32 0.17 0.55 -0.51 4.44 4.34 1qjx31 PRO 135 HB2 -0.12 0.07 0.03 -0.04 2.28 2.22 1qjx31 PRO 135 HB3 -0.10 0.04 0.16 -0.04 2.02 2.08 1qjx31 PRO 135 HG2 -0.11 0.01 0.12 -0.04 2.03 2.01 1qjx31 PRO 135 HG3 -0.19 0.01 0.11 -0.04 2.03 1.92 1qjx31 PRO 135 HD2 -0.18 0.09 0.26 -0.04 3.68 3.80 1qjx31 PRO 135 HD3 -0.37 0.24 0.35 -0.04 3.65 3.83 1qjx31 PRO 136 HA -0.06 0.03 0.40 -0.51 4.44 4.30 1qjx31 PRO 136 HB2 -0.09 -0.04 0.08 -0.04 2.28 2.19 1qjx31 PRO 136 HB3 -0.09 0.05 0.06 -0.04 2.02 2.00 1qjx31 PRO 136 HG2 -0.14 -0.04 0.07 -0.04 2.03 1.88 1qjx31 PRO 136 HG3 -0.13 0.15 0.13 -0.04 2.03 2.14 1qjx31 PRO 136 HD2 -0.09 0.09 0.25 -0.04 3.68 3.89 1qjx31 PRO 136 HD3 -0.03 0.44 0.13 -0.04 3.65 4.15 1qjx31 GLY 137 H -0.02 0.09 0.15 -0.55 8.43 8.10 1qjx31 GLY 137 HA2 -0.01 -0.05 0.31 -0.51 4.01 3.75 1qjx31 GLY 137 HA3 -0.03 0.15 0.60 -0.51 4.01 4.23 1qjx31 ILE 138 H 0.04 0.24 -0.04 -0.55 8.25 7.94 1qjx31 ILE 138 HA 0.03 0.02 0.53 -0.75 4.18 4.00 1qjx31 ILE 138 HB 0.00 0.09 -0.32 -0.04 1.89 1.62 1qjx31 ILE 138 HG12 0.01 0.09 -0.03 -0.04 1.49 1.52 1qjx31 ILE 138 HG13 0.01 -0.09 0.11 -0.04 1.21 1.20 1qjx31 ILE 138 HG23 0.03 0.11 -0.25 -0.04 0.93 0.77 1qjx31 ILE 138 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1qjx31 GLY 139 H 0.03 0.07 0.06 -0.55 8.43 8.05 1qjx31 GLY 139 HA2 0.11 0.04 0.42 -0.51 4.01 4.07 1qjx31 GLY 139 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 1qjx31 LYS 140 H -0.31 0.03 0.08 -0.55 8.42 7.67 1qjx31 LYS 140 HA -0.27 0.13 0.38 -0.75 4.32 3.80 1qjx31 LYS 140 HB2 -0.51 0.03 0.01 -0.04 1.87 1.37 1qjx31 LYS 140 HB3 -1.25 -0.06 0.06 -0.04 1.79 0.50 1qjx31 LYS 140 HG2 -0.22 -0.10 -0.03 -0.04 1.46 1.07 1qjx31 LYS 140 HG3 -0.12 0.16 -0.41 -0.04 1.46 1.05 1qjx31 LYS 140 HD2 -0.26 -0.03 -0.08 -0.04 1.69 1.29 1qjx31 LYS 140 HD3 -0.12 -0.04 -0.07 -0.04 1.68 1.41 1qjx31 LYS 140 HE2 -0.07 0.07 -0.10 -0.04 2.99 2.85 1qjx31 LYS 140 HE3 -0.10 -0.05 -0.08 -0.04 2.99 2.71 1qjx31 PRO 141 HA 0.00 0.01 0.37 -0.51 4.44 4.31 1qjx31 PRO 141 HB2 0.03 -0.01 -0.08 -0.04 2.28 2.18 1qjx31 PRO 141 HB3 -0.02 0.09 -0.21 -0.04 2.02 1.85 1qjx31 PRO 141 HG2 0.33 -0.01 -0.02 -0.04 2.03 2.29 1qjx31 PRO 141 HG3 0.12 0.08 -0.03 -0.04 2.03 2.16 1qjx31 PRO 141 HD2 0.02 0.03 0.12 -0.04 3.68 3.80 1qjx31 PRO 141 HD3 0.06 0.24 0.10 -0.04 3.65 4.01 1qjx31 ARG 142 H 0.01 0.08 0.15 -0.55 8.46 8.14 1qjx31 ARG 142 HA 0.16 0.23 0.73 -0.75 4.34 4.70 1qjx31 ARG 142 HB2 0.01 -0.05 0.03 -0.04 1.90 1.84 1qjx31 ARG 142 HB3 0.05 0.00 0.11 -0.04 1.80 1.92 1qjx31 ARG 142 HG2 0.02 0.05 -0.06 -0.04 1.67 1.64 1qjx31 ARG 142 HG3 0.01 0.04 -0.01 -0.04 1.67 1.67 1qjx31 ARG 142 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 1qjx31 ARG 142 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1qjx31 SER 143 H -0.14 0.08 -0.00 -0.55 8.46 7.85 1qjx31 SER 143 HA -0.18 0.30 0.66 -0.75 4.49 4.51 1qjx31 SER 143 HB2 -0.20 -0.00 0.14 -0.04 3.95 3.85 1qjx31 SER 143 HB3 -0.08 0.16 -0.15 -0.04 3.93 3.82 1qjx31 ARG 144 H -0.70 0.31 0.14 -0.55 8.46 7.66 1qjx31 ARG 144 HA -2.06 0.10 0.33 -0.75 4.34 1.96 1qjx31 ARG 144 HB2 -0.39 0.16 0.12 -0.04 1.90 1.75 1qjx31 ARG 144 HB3 -0.34 -0.02 0.09 -0.04 1.80 1.49 1qjx31 ARG 144 HG2 -0.38 -0.03 -0.15 -0.04 1.67 1.08 1qjx31 ARG 144 HG3 -0.46 -0.01 -0.05 -0.04 1.67 1.10 1qjx31 ARG 144 HD2 -0.04 -0.03 -0.09 -0.04 3.22 3.02 1qjx31 ARG 144 HD3 0.03 0.13 0.01 -0.04 3.22 3.34 1qjx31 LYS 145 H -0.35 0.08 -0.15 -0.55 8.42 7.45 1qjx31 LYS 145 HA -0.23 0.12 0.27 -0.75 4.32 3.72 1qjx31 LYS 145 HB2 -0.15 0.01 0.06 -0.04 1.87 1.74 1qjx31 LYS 145 HB3 -0.16 -0.05 -0.02 -0.04 1.79 1.52 1qjx31 LYS 145 HG2 -0.12 0.05 -0.16 -0.04 1.46 1.19 1qjx31 LYS 145 HG3 -0.11 0.03 -0.01 -0.04 1.46 1.33 1qjx31 LYS 145 HD2 -0.07 0.00 -0.03 -0.04 1.69 1.54 1qjx31 LYS 145 HD3 -0.08 -0.03 -0.07 -0.04 1.68 1.46 1qjx31 LYS 145 HE2 -0.07 0.02 -0.09 -0.04 2.99 2.82 1qjx31 LYS 145 HE3 -0.06 0.02 -0.05 -0.04 2.99 2.86 1qjx31 GLU 146 H -0.29 -0.02 -0.40 -0.55 8.60 7.34 1qjx31 GLU 146 HA -0.13 0.12 0.37 -0.75 4.29 3.90 1qjx31 GLU 146 HB2 -0.16 -0.14 0.10 -0.04 2.09 1.85 1qjx31 GLU 146 HB3 -0.12 0.01 0.01 -0.04 1.99 1.85 1qjx31 GLU 146 HG2 -0.06 0.12 0.00 -0.04 2.34 2.36 1qjx31 GLU 146 HG3 -0.07 0.02 0.00 -0.04 2.34 2.24 1qjx31 ALA 147 H -0.43 0.42 -0.14 -0.55 8.40 7.70 1qjx31 ALA 147 HA -0.07 0.07 0.36 -0.75 4.34 3.95 1qjx31 ALA 147 HB3 -0.21 -0.00 -0.03 -0.04 1.41 1.13 1qjx31 MET 148 H -0.37 0.65 -0.14 -0.55 8.47 8.06 1qjx31 MET 148 HA -0.54 0.00 0.18 -0.75 4.52 3.42 1qjx31 MET 148 HB2 -0.39 -0.09 -0.00 -0.04 2.15 1.63 1qjx31 MET 148 HB3 -0.29 0.10 0.06 -0.04 2.03 1.86 1qjx31 MET 148 HG2 -0.42 0.01 0.01 -0.04 2.63 2.18 1qjx31 MET 148 HG3 -0.23 -0.09 -0.06 -0.04 2.56 2.14 1qjx31 MET 148 HE3 -0.13 -0.01 -0.02 -0.04 2.10 1.90 1qjx31 LEU 149 H -0.13 0.25 -0.76 -0.55 8.37 7.18 1qjx31 LEU 149 HA -0.02 0.02 0.50 -0.75 4.35 4.09 1qjx31 LEU 149 HB2 -0.06 0.18 0.07 -0.04 1.64 1.79 1qjx31 LEU 149 HB3 -0.03 -0.07 0.09 -0.04 1.64 1.58 1qjx31 LEU 149 HG -0.09 0.19 0.03 -0.04 1.64 1.73 1qjx31 LEU 149 HD13 -0.05 -0.04 0.00 -0.04 0.93 0.80 1qjx31 LEU 149 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 1qjx31 GLY 150 H -0.02 0.54 -0.24 -0.55 8.43 8.16 1qjx31 GLY 150 HA2 0.01 0.08 0.78 -0.51 4.01 4.37 1qjx31 GLY 150 HA3 -0.01 0.07 0.45 -0.51 4.01 4.01 1qjx31 THR 151 H 0.06 0.32 0.34 -0.55 8.28 8.44 1qjx31 THR 151 HA 0.09 0.05 0.61 -0.75 4.39 4.39 1qjx31 THR 151 HB 0.32 0.01 0.29 -0.04 4.32 4.90 1qjx31 THR 151 HG23 0.15 -0.01 -0.01 -0.04 1.22 1.32 1qjx31 HIS 152 H -0.10 0.22 0.30 -0.55 8.41 8.29 1qjx31 HIS 152 HA 0.10 0.13 0.74 -0.75 4.63 4.85 1qjx31 HIS 152 HB2 0.06 0.01 -0.01 -0.04 3.26 3.28 1qjx31 HIS 152 HB3 0.05 0.08 -0.39 -0.04 3.20 2.89 1qjx31 HIS 152 HD2 0.04 -0.11 -0.33 -0.04 6.97 6.52 1qjx31 HIS 152 HE1 -0.00 0.03 0.04 -0.04 7.75 7.78 1qjx31 VAL 153 H 0.20 0.67 0.38 -0.55 8.24 8.95 1qjx31 VAL 153 HA 0.04 0.15 0.91 -0.75 4.13 4.46 1qjx31 VAL 153 HB 0.11 -0.04 0.08 -0.04 2.12 2.23 1qjx31 VAL 153 HG13 0.09 -0.01 -0.21 -0.04 0.97 0.80 1qjx31 VAL 153 HG23 0.06 0.02 -0.07 -0.04 0.95 0.92 1qjx31 VAL 154 H 0.11 0.21 0.15 -0.55 8.24 8.17 1qjx31 VAL 154 HA 0.17 0.23 1.04 -0.75 4.13 4.82 1qjx31 VAL 154 HB 0.11 -0.02 0.17 -0.04 2.12 2.34 1qjx31 VAL 154 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.82 1qjx31 VAL 154 HG23 0.16 0.00 -0.08 -0.04 0.95 0.99 1qjx31 TRP 155 H 0.29 0.68 0.28 -0.55 7.97 8.67 1qjx31 TRP 155 HA 0.03 0.12 0.79 -0.75 4.62 4.80 1qjx31 TRP 155 HB2 0.04 0.00 -0.08 -0.04 3.23 3.16 1qjx31 TRP 155 HB3 -0.01 -0.05 0.10 -0.04 3.23 3.23 1qjx31 TRP 155 HD1 0.02 0.00 -0.16 -0.04 7.22 7.05 1qjx31 TRP 155 HE1 0.05 0.15 -0.27 -0.04 10.20 10.09 1qjx31 TRP 155 HE3 -0.04 -0.04 -0.15 -0.04 7.59 7.32 1qjx31 TRP 155 HZ2 0.19 0.27 0.08 -0.04 7.44 7.94 1qjx31 TRP 155 HZ3 0.12 -0.02 -0.20 -0.04 7.13 6.99 1qjx31 TRP 155 HH2 0.32 -0.07 -0.39 -0.04 7.19 7.00 1qjx31 ASP 156 H 0.32 0.23 0.16 -0.55 8.40 8.57 1qjx31 ASP 156 HA -0.15 0.15 0.99 -0.75 4.63 4.87 1qjx31 ASP 156 HB2 0.03 -0.02 0.02 -0.04 2.71 2.70 1qjx31 ASP 156 HB3 0.07 -0.02 0.16 -0.04 2.70 2.87 1qjx31 VAL 157 H -0.48 0.59 0.30 -0.55 8.24 8.10 1qjx31 VAL 157 HA -0.18 0.10 0.51 -0.75 4.13 3.81 1qjx31 VAL 157 HB -0.62 -0.11 0.20 -0.04 2.12 1.56 1qjx31 VAL 157 HG13 -0.44 0.02 -0.14 -0.04 0.97 0.36 1qjx31 VAL 157 HG23 -1.34 -0.00 -0.08 -0.04 0.95 -0.51 1qjx31 GLY 158 H 0.07 0.35 0.11 -0.55 8.43 8.42 1qjx31 GLY 158 HA2 -0.02 0.15 0.45 -0.51 4.01 4.09 1qjx31 GLY 158 HA3 0.02 -0.05 0.33 -0.51 4.01 3.80 1qjx31 LEU 159 H 0.04 0.12 0.12 -0.55 8.37 8.10 1qjx31 LEU 159 HA 0.05 0.08 0.34 -0.75 4.35 4.07 1qjx31 LEU 159 HB2 0.04 -0.04 0.15 -0.04 1.64 1.75 1qjx31 LEU 159 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 1qjx31 LEU 159 HG 0.02 -0.00 0.10 -0.04 1.64 1.72 1qjx31 LEU 159 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 1qjx31 LEU 159 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 1qjx31 GLN 160 H 0.08 0.05 -0.23 -0.55 8.47 7.84 1qjx31 GLN 160 HA 0.08 0.07 0.84 -0.75 4.36 4.59 1qjx31 GLN 160 HB2 0.09 -0.02 0.14 -0.04 2.15 2.33 1qjx31 GLN 160 HB3 0.08 0.07 0.06 -0.04 2.02 2.19 1qjx31 GLN 160 HG2 0.04 0.01 0.05 -0.04 2.40 2.45 1qjx31 GLN 160 HG3 0.05 -0.05 -0.08 -0.04 2.39 2.27 1qjx31 GLN 160 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 1qjx31 GLN 160 HE22 0.04 -0.05 0.02 -0.04 7.69 7.67 1qjx31 SER 161 H 0.12 0.14 0.22 -0.55 8.46 8.40 1qjx31 SER 161 HA 0.30 0.13 0.46 -0.75 4.49 4.63 1qjx31 SER 161 HB2 0.24 0.11 0.16 -0.04 3.95 4.41 1qjx31 SER 161 HB3 0.15 0.06 0.18 -0.04 3.93 4.28 1qjx31 THR 162 H 0.10 0.02 -0.11 -0.55 8.28 7.74 1qjx31 THR 162 HA 0.05 0.47 1.22 -0.75 4.39 5.37 1qjx31 THR 162 HB -0.07 -0.04 -0.04 -0.04 4.32 4.13 1qjx31 THR 162 HG23 -0.18 0.02 -0.20 -0.04 1.22 0.82 1qjx31 VAL 163 H -0.45 0.43 0.36 -0.55 8.24 8.03 1qjx31 VAL 163 HA -0.23 0.16 0.81 -0.75 4.13 4.11 1qjx31 VAL 163 HB -1.54 0.05 -0.12 -0.04 2.12 0.47 1qjx31 VAL 163 HG13 -0.98 0.01 -0.17 -0.04 0.97 -0.21 1qjx31 VAL 163 HG23 -0.17 0.01 0.00 -0.04 0.95 0.75 1qjx31 SER 164 H -0.09 0.23 0.15 -0.55 8.46 8.20 1qjx31 SER 164 HA -0.02 0.35 1.10 -0.75 4.49 5.17 1qjx31 SER 164 HB2 -0.04 -0.04 -0.02 -0.04 3.95 3.81 1qjx31 SER 164 HB3 -0.03 0.03 -0.15 -0.04 3.93 3.74 1qjx31 LEU 165 H 0.17 0.91 0.33 -0.55 8.37 9.24 1qjx31 LEU 165 HA 0.11 0.13 0.83 -0.75 4.35 4.67 1qjx31 LEU 165 HB2 0.20 -0.02 -0.08 -0.04 1.64 1.70 1qjx31 LEU 165 HB3 0.38 0.02 0.06 -0.04 1.64 2.05 1qjx31 LEU 165 HG 0.19 0.03 -0.57 -0.04 1.64 1.26 1qjx31 LEU 165 HD13 0.15 0.01 -0.16 -0.04 0.93 0.89 1qjx31 LEU 165 HD23 0.17 -0.02 -0.26 -0.04 0.89 0.75 1qjx31 VAL 166 H 0.09 0.19 0.09 -0.55 8.24 8.06 1qjx31 VAL 166 HA 0.11 0.27 1.05 -0.75 4.13 4.81 1qjx31 VAL 166 HB 0.06 -0.01 0.08 -0.04 2.12 2.20 1qjx31 VAL 166 HG13 0.06 -0.00 -0.31 -0.04 0.97 0.67 1qjx31 VAL 166 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 1qjx31 VAL 167 H 0.14 0.73 0.26 -0.55 8.24 8.82 1qjx31 VAL 167 HA -0.18 0.16 0.72 -0.75 4.13 4.08 1qjx31 VAL 167 HB 0.14 -0.14 0.20 -0.04 2.12 2.28 1qjx31 VAL 167 HG13 -0.84 0.03 -0.10 -0.04 0.97 0.02 1qjx31 VAL 167 HG23 0.08 0.01 -0.13 -0.04 0.95 0.86 1qjx31 PRO 168 HA 0.11 -0.05 0.38 -0.51 4.44 4.37 1qjx31 PRO 168 HB2 0.09 0.08 -0.19 -0.04 2.28 2.22 1qjx31 PRO 168 HB3 0.08 -0.02 0.02 -0.04 2.02 2.07 1qjx31 PRO 168 HG2 0.14 0.05 0.04 -0.04 2.03 2.22 1qjx31 PRO 168 HG3 0.09 0.04 0.04 -0.04 2.03 2.16 1qjx31 PRO 168 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1qjx31 PRO 168 HD3 0.06 0.47 0.30 -0.04 3.65 4.44 1qjx31 TRP 169 H 0.26 0.04 0.03 -0.55 7.97 7.76 1qjx31 TRP 169 HA -0.04 0.18 0.48 -0.75 4.62 4.48 1qjx31 TRP 169 HB2 -0.06 -0.06 -0.16 -0.04 3.23 2.91 1qjx31 TRP 169 HB3 -0.06 -0.04 0.15 -0.04 3.23 3.23 1qjx31 TRP 169 HD1 -0.12 -0.03 -0.03 -0.04 7.22 7.00 1qjx31 TRP 169 HE1 -0.21 0.07 -0.07 -0.04 10.20 9.95 1qjx31 TRP 169 HE3 -0.25 0.29 0.00 -0.04 7.59 7.59 1qjx31 TRP 169 HZ2 -0.38 0.07 -0.54 -0.04 7.44 6.56 1qjx31 TRP 169 HZ3 -2.18 -0.02 -0.14 -0.04 7.13 4.75 1qjx31 TRP 169 HH2 -0.92 -0.04 -0.16 -0.04 7.19 6.03 1qjx31 ILE 170 H -0.30 0.36 0.10 -0.55 8.25 7.86 1qjx31 ILE 170 HA -0.20 0.13 0.83 -0.75 4.18 4.18 1qjx31 ILE 170 HB 0.03 0.05 0.17 -0.04 1.89 2.10 1qjx31 ILE 170 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 1qjx31 ILE 170 HG13 0.06 -0.07 -0.54 -0.04 1.21 0.63 1qjx31 ILE 170 HG23 -0.08 -0.01 -0.06 -0.04 0.93 0.75 1qjx31 ILE 170 HD13 0.11 -0.00 -0.02 -0.04 0.88 0.93 1qjx31 SER 171 H -0.53 0.31 0.01 -0.55 8.46 7.70 1qjx31 SER 171 HA -0.45 0.14 0.74 -0.75 4.49 4.17 1qjx31 SER 171 HB2 -1.33 0.04 -0.15 -0.04 3.95 2.48 1qjx31 SER 171 HB3 -1.59 0.00 -0.16 -0.04 3.93 2.15 1qjx31 ALA 172 H -0.25 0.13 0.15 -0.55 8.40 7.88 1qjx31 ALA 172 HA -0.08 0.11 0.60 -0.75 4.34 4.22 1qjx31 ALA 172 HB3 -0.08 -0.01 0.11 -0.04 1.41 1.39 1qjx31 SER 173 H -0.06 0.05 0.08 -0.55 8.46 7.98 1qjx31 SER 173 HA 0.07 0.10 0.64 -0.75 4.49 4.55 1qjx31 SER 173 HB2 0.10 -0.09 0.11 -0.04 3.95 4.03 1qjx31 SER 173 HB3 0.18 -0.03 0.08 -0.04 3.93 4.12 1qjx31 GLN 174 H 0.10 0.09 0.14 -0.55 8.47 8.25 1qjx31 GLN 174 HA 0.16 0.11 0.34 -0.75 4.36 4.21 1qjx31 GLN 174 HB2 0.05 0.01 0.11 -0.04 2.15 2.27 1qjx31 GLN 174 HB3 0.16 -0.05 0.08 -0.04 2.02 2.17 1qjx31 GLN 174 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.30 1qjx31 GLN 174 HG3 -0.62 0.02 -0.18 -0.04 2.39 1.56 1qjx31 GLN 174 HE21 -0.41 -0.01 0.03 -0.04 6.97 6.53 1qjx31 GLN 174 HE22 -0.79 -0.00 0.02 -0.04 7.69 6.88 1qjx31 TYR 175 H 0.17 0.02 -0.20 -0.55 8.29 7.73 1qjx31 TYR 175 HA -0.22 0.34 0.93 -0.75 4.56 4.85 1qjx31 TYR 175 HB2 -0.30 -0.11 -0.08 -0.04 3.06 2.53 1qjx31 TYR 175 HB3 -0.26 0.03 0.07 -0.04 2.98 2.77 1qjx31 TYR 175 HD2 -0.15 -0.07 -0.28 -0.04 7.15 6.62 1qjx31 TYR 175 HE2 -0.14 -0.01 -0.23 -0.04 6.85 6.43 1qjx31 ARG 176 H -0.12 0.52 0.37 -0.55 8.46 8.68 1qjx31 ARG 176 HA 0.01 0.08 0.84 -0.75 4.34 4.52 1qjx31 ARG 176 HB2 -0.66 -0.01 -0.01 -0.04 1.90 1.18 1qjx31 ARG 176 HB3 0.15 0.15 0.07 -0.04 1.80 2.12 1qjx31 ARG 176 HG2 -0.08 -0.06 0.09 -0.04 1.67 1.59 1qjx31 ARG 176 HG3 -0.16 -0.01 -0.31 -0.04 1.67 1.16 1qjx31 ARG 176 HD2 -0.60 -0.07 -0.09 -0.04 3.22 2.41 1qjx31 ARG 176 HD3 0.05 0.17 0.02 -0.04 3.22 3.42 1qjx31 PHE 177 H 0.35 0.07 0.16 -0.55 8.34 8.38 1qjx31 PHE 177 HA 0.36 0.26 0.77 -0.75 4.62 5.27 1qjx31 PHE 177 HB2 0.22 -0.06 0.13 -0.04 3.15 3.40 1qjx31 PHE 177 HB3 0.21 0.03 0.05 -0.04 3.06 3.31 1qjx31 PHE 177 HD2 0.21 0.03 0.06 -0.04 7.28 7.54 1qjx31 PHE 177 HE2 0.14 -0.01 -0.03 -0.04 7.38 7.43 1qjx31 PHE 177 HZ 0.09 -0.02 -0.03 -0.04 7.32 7.32 1qjx31 THR 178 H 0.48 0.61 0.24 -0.55 8.28 9.06 1qjx31 THR 178 HA 0.35 -0.02 0.39 -0.75 4.39 4.36 1qjx31 THR 178 HB 0.11 -0.06 -0.13 -0.04 4.32 4.20 1qjx31 THR 178 HG23 0.30 0.01 -0.32 -0.04 1.22 1.17 1qjx31 THR 179 H 0.29 0.04 -0.05 -0.55 8.28 8.02 1qjx31 THR 179 HA 0.10 0.15 0.46 -0.75 4.39 4.34 1qjx31 THR 179 HB 0.11 0.02 0.08 -0.04 4.32 4.48 1qjx31 THR 179 HG23 0.05 -0.00 -0.21 -0.04 1.22 1.01 1qjx31 PRO 180 HA 0.13 -0.02 0.33 -0.51 4.44 4.37 1qjx31 PRO 180 HB2 0.07 -0.00 0.12 -0.04 2.28 2.42 1qjx31 PRO 180 HB3 0.08 -0.01 0.05 -0.04 2.02 2.09 1qjx31 PRO 180 HG2 0.07 0.03 0.09 -0.04 2.03 2.18 1qjx31 PRO 180 HG3 0.07 0.02 0.05 -0.04 2.03 2.13 1qjx31 PRO 180 HD2 0.06 0.07 0.16 -0.04 3.68 3.94 1qjx31 PRO 180 HD3 0.06 0.25 0.16 -0.04 3.65 4.09 1qjx31 ASP 181 H 0.15 0.23 0.08 -0.55 8.40 8.31 1qjx31 ASP 181 HA 0.07 0.10 0.75 -0.75 4.63 4.80 1qjx31 ASP 181 HB2 0.02 0.15 -0.13 -0.04 2.71 2.71 1qjx31 ASP 181 HB3 0.26 0.08 0.06 -0.04 2.70 3.07 1qjx31 THR 182 H 0.08 0.20 0.10 -0.55 8.28 8.12 1qjx31 THR 182 HA 0.07 0.06 0.36 -0.75 4.39 4.14 1qjx31 THR 182 HB 0.10 0.04 0.03 -0.04 4.32 4.45 1qjx31 THR 182 HG23 0.06 0.02 0.04 -0.04 1.22 1.29 1qjx31 TYR 183 H 0.22 0.06 -0.08 -0.55 8.29 7.94 1qjx31 TYR 183 HA 0.04 0.07 0.38 -0.75 4.56 4.29 1qjx31 TYR 183 HB2 0.06 -0.01 0.11 -0.04 3.06 3.18 1qjx31 TYR 183 HB3 0.11 -0.04 0.05 -0.04 2.98 3.06 1qjx31 TYR 183 HD2 0.08 -0.01 -0.06 -0.04 7.15 7.12 1qjx31 TYR 183 HE2 0.02 0.01 0.01 -0.04 6.85 6.85 1qjx31 SER 184 H 0.22 0.13 -0.37 -0.55 8.46 7.89 1qjx31 SER 184 HA -0.13 0.30 1.13 -0.75 4.49 5.04 1qjx31 SER 184 HB2 0.14 0.01 0.27 -0.04 3.95 4.33 1qjx31 SER 184 HB3 0.26 -0.01 0.06 -0.04 3.93 4.20 1qjx31 SER 185 H 0.04 0.44 -0.03 -0.55 8.46 8.35 1qjx31 SER 185 HA 0.12 -0.05 0.50 -0.75 4.49 4.30 1qjx31 SER 185 HB2 -0.04 -0.10 0.04 -0.04 3.95 3.81 1qjx31 SER 185 HB3 0.05 -0.07 0.10 -0.04 3.93 3.97 1qjx31 ALA 186 H 0.15 0.00 0.22 -0.55 8.40 8.23 1qjx31 ALA 186 HA -0.02 0.25 0.64 -0.75 4.34 4.46 1qjx31 ALA 186 HB3 0.30 -0.01 0.02 -0.04 1.41 1.68 1qjx31 GLY 187 H -0.15 -0.04 -0.07 -0.55 8.43 7.63 1qjx31 GLY 187 HA2 -0.39 0.02 0.25 -0.51 4.01 3.37 1qjx31 GLY 187 HA3 -0.03 0.46 1.03 -0.51 4.01 4.96 1qjx31 TYR 188 H 0.05 0.53 0.31 -0.55 8.29 8.63 1qjx31 TYR 188 HA 0.13 0.15 1.22 -0.75 4.56 5.31 1qjx31 TYR 188 HB2 0.06 -0.02 -0.04 -0.04 3.06 3.02 1qjx31 TYR 188 HB3 0.07 0.08 0.07 -0.04 2.98 3.16 1qjx31 TYR 188 HD2 0.04 0.09 -0.15 -0.04 7.15 7.09 1qjx31 TYR 188 HE2 0.04 0.12 -0.10 -0.04 6.85 6.87 1qjx31 ILE 189 H 0.23 0.62 0.32 -0.55 8.25 8.87 1qjx31 ILE 189 HA 0.17 0.41 1.10 -0.75 4.18 5.11 1qjx31 ILE 189 HB 0.04 -0.03 0.03 -0.04 1.89 1.89 1qjx31 ILE 189 HG12 0.07 0.09 -0.07 -0.04 1.49 1.55 1qjx31 ILE 189 HG13 -0.00 -0.06 -0.34 -0.04 1.21 0.76 1qjx31 ILE 189 HG23 0.08 -0.01 -0.25 -0.04 0.93 0.71 1qjx31 ILE 189 HD13 -0.86 -0.01 -0.16 -0.04 0.88 -0.19 1qjx31 THR 190 H 0.09 0.60 0.35 -0.55 8.28 8.77 1qjx31 THR 190 HA -0.28 0.28 1.15 -0.75 4.39 4.78 1qjx31 THR 190 HB -0.30 0.02 0.07 -0.04 4.32 4.06 1qjx31 THR 190 HG23 0.06 -0.01 -0.13 -0.04 1.22 1.10 1qjx31 CYS 191 H -0.92 0.49 0.39 -0.55 8.50 7.91 1qjx31 CYS 191 HA -0.30 0.35 1.10 -0.75 4.58 4.98 1qjx31 CYS 191 HB2 -1.54 0.03 -0.13 -0.04 2.97 1.29 1qjx31 CYS 191 HB3 -1.08 -0.18 0.12 -0.04 2.97 1.79 1qjx31 TRP 192 H 0.08 0.63 0.35 -0.55 7.97 8.48 1qjx31 TRP 192 HA -0.11 0.25 0.98 -0.75 4.62 4.98 1qjx31 TRP 192 HB2 -0.07 -0.04 -0.10 -0.04 3.23 2.99 1qjx31 TRP 192 HB3 -0.03 0.09 -0.08 -0.04 3.23 3.18 1qjx31 TRP 192 HD1 -0.12 0.17 -0.28 -0.04 7.22 6.95 1qjx31 TRP 192 HE1 -0.10 0.01 -0.25 -0.04 10.20 9.83 1qjx31 TRP 192 HE3 -0.01 0.29 -0.29 -0.04 7.59 7.54 1qjx31 TRP 192 HZ2 -0.07 0.09 -0.28 -0.04 7.44 7.13 1qjx31 TRP 192 HZ3 -0.02 0.07 -0.07 -0.04 7.13 7.06 1qjx31 TRP 192 HH2 -0.05 0.10 -0.61 -0.04 7.19 6.59 1qjx31 TYR 193 H 0.36 0.48 0.11 -0.55 8.29 8.69 1qjx31 TYR 193 HA 0.05 0.04 0.61 -0.75 4.56 4.51 1qjx31 TYR 193 HB2 0.08 -0.13 0.18 -0.04 3.06 3.14 1qjx31 TYR 193 HB3 0.04 0.14 -0.09 -0.04 2.98 3.04 1qjx31 TYR 193 HD2 0.04 0.04 -0.05 -0.04 7.15 7.13 1qjx31 TYR 193 HE2 0.06 0.02 -0.06 -0.04 6.85 6.83 1qjx31 GLN 194 H 0.08 0.53 0.39 -0.55 8.47 8.92 1qjx31 GLN 194 HA 0.06 0.10 0.62 -0.75 4.36 4.39 1qjx31 GLN 194 HB2 0.05 -0.05 -0.34 -0.04 2.15 1.77 1qjx31 GLN 194 HB3 0.03 -0.03 -0.27 -0.04 2.02 1.70 1qjx31 GLN 194 HG2 0.03 -0.01 -0.16 -0.04 2.40 2.22 1qjx31 GLN 194 HG3 0.02 0.01 -0.23 -0.04 2.39 2.15 1qjx31 GLN 194 HE21 0.00 0.02 -0.06 -0.04 6.97 6.89 1qjx31 GLN 194 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.60 1qjx31 THR 195 H 0.07 0.24 0.10 -0.55 8.28 8.15 1qjx31 THR 195 HA 0.03 0.22 0.86 -0.75 4.39 4.75 1qjx31 THR 195 HB 0.01 0.06 0.13 -0.04 4.32 4.47 1qjx31 THR 195 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1qjx31 ASN 196 H 0.04 0.24 0.22 -0.55 8.53 8.48 1qjx31 ASN 196 HA 0.11 0.07 0.56 -0.75 4.76 4.75 1qjx31 ASN 196 HB2 -0.00 0.10 -0.30 -0.04 2.88 2.64 1qjx31 ASN 196 HB3 0.02 0.01 -0.15 -0.04 2.79 2.63 1qjx31 ASN 196 HD21 -0.01 0.01 0.15 -0.04 7.03 7.14 1qjx31 ASN 196 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 1qjx31 PHE 197 H 0.20 0.14 0.14 -0.55 8.34 8.27 1qjx31 PHE 197 HA 0.02 0.23 0.66 -0.75 4.62 4.77 1qjx31 PHE 197 HB2 0.21 -0.04 -0.06 -0.04 3.15 3.22 1qjx31 PHE 197 HB3 0.04 -0.04 -0.30 -0.04 3.06 2.72 1qjx31 PHE 197 HD2 0.12 -0.06 -0.39 -0.04 7.28 6.91 1qjx31 PHE 197 HE2 0.13 -0.01 -0.24 -0.04 7.38 7.22 1qjx31 PHE 197 HZ 0.09 0.05 -0.43 -0.04 7.32 6.99 1qjx31 VAL 198 H -0.20 0.58 0.27 -0.55 8.24 8.34 1qjx31 VAL 198 HA 0.11 0.17 0.96 -0.75 4.13 4.62 1qjx31 VAL 198 HB -0.05 -0.04 0.02 -0.04 2.12 2.00 1qjx31 VAL 198 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 1qjx31 VAL 198 HG23 0.01 0.03 -0.33 -0.04 0.95 0.62 1qjx31 VAL 199 H 0.07 0.24 0.18 -0.55 8.24 8.18 1qjx31 VAL 199 HA -0.03 0.23 0.86 -0.75 4.13 4.43 1qjx31 VAL 199 HB 0.07 0.09 -0.01 -0.04 2.12 2.23 1qjx31 VAL 199 HG13 0.02 0.01 -0.24 -0.04 0.97 0.72 1qjx31 VAL 199 HG23 0.18 0.00 -0.10 -0.04 0.95 0.99 1qjx31 PRO 200 HA 0.01 0.09 0.62 -0.51 4.44 4.65 1qjx31 PRO 200 HB2 0.01 0.13 0.07 -0.04 2.28 2.45 1qjx31 PRO 200 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 1qjx31 PRO 200 HG2 0.01 0.00 0.01 -0.04 2.03 2.01 1qjx31 PRO 200 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 1qjx31 PRO 200 HD2 0.02 0.05 0.05 -0.04 3.68 3.76 1qjx31 PRO 200 HD3 -0.00 0.27 0.13 -0.04 3.65 4.00 1qjx31 PRO 201 HA 0.03 0.08 0.52 -0.51 4.44 4.55 1qjx31 PRO 201 HB2 0.01 0.01 0.04 -0.04 2.28 2.31 1qjx31 PRO 201 HB3 0.01 0.02 0.12 -0.04 2.02 2.14 1qjx31 PRO 201 HG2 0.01 0.03 0.04 -0.04 2.03 2.08 1qjx31 PRO 201 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 1qjx31 PRO 201 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 1qjx31 PRO 201 HD3 0.01 0.12 0.18 -0.04 3.65 3.92 1qjx31 ASN 202 H 0.02 0.09 0.14 -0.55 8.53 8.24 1qjx31 ASN 202 HA 0.02 -0.02 0.29 -0.75 4.76 4.29 1qjx31 ASN 202 HB2 0.02 0.21 -0.09 -0.04 2.88 2.97 1qjx31 ASN 202 HB3 0.02 -0.03 0.19 -0.04 2.79 2.92 1qjx31 ASN 202 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 1qjx31 ASN 202 HD22 0.01 0.08 -0.18 -0.04 7.74 7.60 1qjx31 THR 203 H 0.04 0.20 -0.17 -0.55 8.28 7.81 1qjx31 THR 203 HA 0.04 0.16 0.88 -0.75 4.39 4.71 1qjx31 THR 203 HB 0.06 0.09 -0.09 -0.04 4.32 4.34 1qjx31 THR 203 HG23 0.06 0.00 -0.04 -0.04 1.22 1.19 1qjx31 PRO 204 HA 0.05 -0.04 0.43 -0.51 4.44 4.37 1qjx31 PRO 204 HB2 0.10 0.09 0.14 -0.04 2.28 2.58 1qjx31 PRO 204 HB3 0.05 0.02 0.15 -0.04 2.02 2.20 1qjx31 PRO 204 HG2 0.04 0.03 0.13 -0.04 2.03 2.19 1qjx31 PRO 204 HG3 0.04 0.03 0.11 -0.04 2.03 2.17 1qjx31 PRO 204 HD2 0.05 0.06 0.23 -0.04 3.68 3.98 1qjx31 PRO 204 HD3 0.04 0.19 0.19 -0.04 3.65 4.02 1qjx31 ASN 205 H 0.04 0.07 0.19 -0.55 8.53 8.28 1qjx31 ASN 205 HA 0.15 0.21 0.70 -0.75 4.76 5.07 1qjx31 ASN 205 HB2 -0.00 -0.06 0.14 -0.04 2.88 2.92 1qjx31 ASN 205 HB3 -0.05 0.01 0.22 -0.04 2.79 2.92 1qjx31 ASN 205 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 1qjx31 ASN 205 HD22 0.01 -0.05 0.04 -0.04 7.74 7.71 1qjx31 THR 206 H 0.07 0.16 -0.26 -0.55 8.28 7.70 1qjx31 THR 206 HA -0.33 0.37 0.83 -0.75 4.39 4.51 1qjx31 THR 206 HB -0.05 0.03 0.08 -0.04 4.32 4.34 1qjx31 THR 206 HG23 -0.09 -0.02 -0.21 -0.04 1.22 0.86 1qjx31 ALA 207 H 0.08 0.54 0.33 -0.55 8.40 8.81 1qjx31 ALA 207 HA 0.04 0.10 0.64 -0.75 4.34 4.38 1qjx31 ALA 207 HB3 0.17 0.01 -0.08 -0.04 1.41 1.48 1qjx31 GLU 208 H -0.07 0.16 0.07 -0.55 8.60 8.21 1qjx31 GLU 208 HA 0.04 0.34 0.87 -0.75 4.29 4.79 1qjx31 GLU 208 HB2 -0.02 0.00 -0.03 -0.04 2.09 2.01 1qjx31 GLU 208 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1qjx31 GLU 208 HG2 -0.00 -0.04 -0.06 -0.04 2.34 2.20 1qjx31 GLU 208 HG3 0.01 0.01 -0.07 -0.04 2.34 2.25 1qjx31 MET 209 H 0.09 0.28 0.34 -0.55 8.47 8.63 1qjx31 MET 209 HA 0.19 0.25 0.92 -0.75 4.52 5.13 1qjx31 MET 209 HB2 0.38 -0.02 -0.11 -0.04 2.15 2.35 1qjx31 MET 209 HB3 0.24 0.05 -0.01 -0.04 2.03 2.27 1qjx31 MET 209 HG2 0.36 -0.03 -0.41 -0.04 2.63 2.51 1qjx31 MET 209 HG3 0.55 0.05 -0.16 -0.04 2.56 2.97 1qjx31 MET 209 HE3 0.36 -0.01 -0.20 -0.04 2.10 2.21 1qjx31 LEU 210 H 0.22 0.59 0.34 -0.55 8.37 8.97 1qjx31 LEU 210 HA -0.02 0.30 1.06 -0.75 4.35 4.94 1qjx31 LEU 210 HB2 0.06 -0.06 0.11 -0.04 1.64 1.71 1qjx31 LEU 210 HB3 -0.41 0.02 0.04 -0.04 1.64 1.25 1qjx31 LEU 210 HG 0.03 -0.05 -0.17 -0.04 1.64 1.40 1qjx31 LEU 210 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1qjx31 LEU 210 HD23 -0.06 0.04 -0.03 -0.04 0.89 0.80 1qjx31 CYS 211 H -0.22 0.29 0.29 -0.55 8.50 8.31 1qjx31 CYS 211 HA -0.15 0.34 1.23 -0.75 4.58 5.25 1qjx31 CYS 211 HB2 -0.08 -0.04 0.17 -0.04 2.97 2.97 1qjx31 CYS 211 HB3 -0.08 0.07 0.05 -0.04 2.97 2.97 1qjx31 PHE 212 H 0.00 0.76 0.40 -0.55 8.34 8.94 1qjx31 PHE 212 HA -0.13 0.36 1.17 -0.75 4.62 5.26 1qjx31 PHE 212 HB2 -0.20 -0.08 -0.04 -0.04 3.15 2.79 1qjx31 PHE 212 HB3 -0.15 -0.02 0.04 -0.04 3.06 2.89 1qjx31 PHE 212 HD2 -0.15 0.12 -0.31 -0.04 7.28 6.89 1qjx31 PHE 212 HE2 -0.04 -0.02 -0.19 -0.04 7.38 7.09 1qjx31 PHE 212 HZ -0.02 0.01 -0.13 -0.04 7.32 7.13 1qjx31 VAL 213 H -0.04 0.37 0.40 -0.55 8.24 8.42 1qjx31 VAL 213 HA -0.41 0.37 0.93 -0.75 4.13 4.27 1qjx31 VAL 213 HB -0.28 0.02 -0.19 -0.04 2.12 1.63 1qjx31 VAL 213 HG13 -0.16 0.01 -0.06 -0.04 0.97 0.72 1qjx31 VAL 213 HG23 -0.81 0.01 -0.05 -0.04 0.95 0.05 1qjx31 SER 214 H -0.37 0.51 0.36 -0.55 8.46 8.41 1qjx31 SER 214 HA -0.25 0.14 0.46 -0.75 4.49 4.08 1qjx31 SER 214 HB2 -0.16 0.06 -0.23 -0.04 3.95 3.58 1qjx31 SER 214 HB3 -0.15 -0.01 -0.51 -0.04 3.93 3.22 1qjx31 GLY 215 H -0.29 0.72 0.33 -0.55 8.43 8.65 1qjx31 GLY 215 HA2 -0.28 0.08 0.91 -0.51 4.01 4.21 1qjx31 GLY 215 HA3 -0.46 0.02 0.34 -0.51 4.01 3.40 1qjx31 CYS 216 H 0.02 0.63 0.32 -0.55 8.50 8.92 1qjx31 CYS 216 HA -0.02 0.18 0.58 -0.75 4.58 4.56 1qjx31 CYS 216 HB2 0.06 -0.04 0.12 -0.04 2.97 3.06 1qjx31 CYS 216 HB3 0.02 -0.14 0.15 -0.04 2.97 2.96 1qjx31 LYS 217 H 0.00 0.14 0.14 -0.55 8.42 8.15 1qjx31 LYS 217 HA 0.00 0.13 0.35 -0.75 4.32 4.05 1qjx31 LYS 217 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 1qjx31 LYS 217 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 1qjx31 LYS 217 HG2 0.00 -0.10 0.09 -0.04 1.46 1.41 1qjx31 LYS 217 HG3 -0.01 0.05 -0.17 -0.04 1.46 1.29 1qjx31 LYS 217 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.66 1qjx31 LYS 217 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1qjx31 LYS 217 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1qjx31 LYS 217 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 1qjx31 ASP 218 H 0.02 -0.06 -0.35 -0.55 8.40 7.46 1qjx31 ASP 218 HA -0.06 0.27 0.79 -0.75 4.63 4.88 1qjx31 ASP 218 HB2 -0.14 0.05 0.13 -0.04 2.71 2.71 1qjx31 ASP 218 HB3 -0.05 0.02 0.03 -0.04 2.70 2.65 1qjx31 PHE 219 H 0.14 0.46 -0.23 -0.55 8.34 8.15 1qjx31 PHE 219 HA -0.07 0.19 0.59 -0.75 4.62 4.58 1qjx31 PHE 219 HB2 -0.01 -0.09 0.14 -0.04 3.15 3.14 1qjx31 PHE 219 HB3 -0.04 0.04 0.01 -0.04 3.06 3.03 1qjx31 PHE 219 HD2 0.06 -0.03 -0.19 -0.04 7.28 7.07 1qjx31 PHE 219 HE2 0.03 -0.03 -0.13 -0.04 7.38 7.21 1qjx31 PHE 219 HZ -0.04 0.02 -0.09 -0.04 7.32 7.17 1qjx31 CYS 220 H -0.93 0.50 0.32 -0.55 8.50 7.84 1qjx31 CYS 220 HA -0.29 0.00 0.64 -0.75 4.58 4.18 1qjx31 CYS 220 HB2 -0.21 0.15 -0.37 -0.04 2.97 2.51 1qjx31 CYS 220 HB3 -0.33 -0.03 -0.09 -0.04 2.97 2.48 1qjx31 LEU 221 H -0.32 0.14 0.16 -0.55 8.37 7.80 1qjx31 LEU 221 HA -0.15 0.33 1.05 -0.75 4.35 4.83 1qjx31 LEU 221 HB2 -0.86 -0.09 -0.01 -0.04 1.64 0.64 1qjx31 LEU 221 HB3 -0.65 0.07 0.01 -0.04 1.64 1.02 1qjx31 LEU 221 HG -0.29 -0.12 -0.28 -0.04 1.64 0.91 1qjx31 LEU 221 HD13 0.09 0.01 -0.21 -0.04 0.93 0.78 1qjx31 LEU 221 HD23 0.11 0.05 0.02 -0.04 0.89 1.04 1qjx31 ARG 222 H 0.06 0.61 0.29 -0.55 8.46 8.86 1qjx31 ARG 222 HA 0.02 0.10 0.81 -0.75 4.34 4.51 1qjx31 ARG 222 HB2 -0.02 0.07 -0.42 -0.04 1.90 1.48 1qjx31 ARG 222 HB3 -0.04 -0.03 -0.08 -0.04 1.80 1.61 1qjx31 ARG 222 HG2 -0.08 -0.01 -0.08 -0.04 1.67 1.45 1qjx31 ARG 222 HG3 -0.05 -0.01 0.06 -0.04 1.67 1.63 1qjx31 ARG 222 HD2 -0.19 -0.00 -0.06 -0.04 3.22 2.92 1qjx31 ARG 222 HD3 -0.35 0.04 -0.12 -0.04 3.22 2.74 1qjx31 MET 223 H 0.08 0.13 0.15 -0.55 8.47 8.28 1qjx31 MET 223 HA 0.01 0.02 0.44 -0.75 4.52 4.24 1qjx31 MET 223 HB2 -0.26 -0.04 -0.10 -0.04 2.15 1.71 1qjx31 MET 223 HB3 -0.26 -0.02 0.33 -0.04 2.03 2.04 1qjx31 MET 223 HG2 -0.07 0.16 -0.10 -0.04 2.63 2.57 1qjx31 MET 223 HG3 -0.07 -0.01 0.03 -0.04 2.56 2.47 1qjx31 MET 223 HE3 -0.03 -0.01 -0.03 -0.04 2.10 2.00 1qjx31 ALA 224 H 0.04 0.02 0.13 -0.55 8.40 8.04 1qjx31 ALA 224 HA -0.55 0.28 0.54 -0.75 4.34 3.85 1qjx31 ALA 224 HB3 -0.18 -0.01 0.11 -0.04 1.41 1.29 1qjx31 ARG 225 H -0.22 0.86 0.22 -0.55 8.46 8.78 1qjx31 ARG 225 HA -0.04 0.03 0.66 -0.75 4.34 4.24 1qjx31 ARG 225 HB2 -0.02 -0.07 0.04 -0.04 1.90 1.82 1qjx31 ARG 225 HB3 -0.02 0.03 -0.27 -0.04 1.80 1.49 1qjx31 ARG 225 HG2 -0.00 -0.12 -0.66 -0.04 1.67 0.85 1qjx31 ARG 225 HG3 -0.04 0.12 -0.64 -0.04 1.67 1.07 1qjx31 ARG 225 HD2 0.00 0.06 -0.11 -0.04 3.22 3.13 1qjx31 ARG 225 HD3 0.04 -0.12 -0.17 -0.04 3.22 2.94 1qjx31 ASP 226 H -0.01 0.07 0.13 -0.55 8.40 8.04 1qjx31 ASP 226 HA 0.08 0.07 0.68 -0.75 4.63 4.71 1qjx31 ASP 226 HB2 -0.00 -0.05 0.14 -0.04 2.71 2.76 1qjx31 ASP 226 HB3 0.00 0.12 0.05 -0.04 2.70 2.83 1qjx31 THR 227 H -0.22 0.04 0.21 -0.55 8.28 7.76 1qjx31 THR 227 HA -0.23 0.42 0.66 -0.75 4.39 4.49 1qjx31 THR 227 HB -1.30 0.11 0.02 -0.04 4.32 3.10 1qjx31 THR 227 HG23 -0.23 -0.02 -0.01 -0.04 1.22 0.92 1qjx31 ASP 228 H -0.09 0.24 0.21 -0.55 8.40 8.21 1qjx31 ASP 228 HA -0.03 0.22 0.84 -0.75 4.63 4.90 1qjx31 ASP 228 HB2 -0.01 -0.03 0.17 -0.04 2.71 2.81 1qjx31 ASP 228 HB3 -0.02 0.04 0.05 -0.04 2.70 2.73 1qjx31 LEU 229 H -0.08 0.08 -0.12 -0.55 8.37 7.71 1qjx31 LEU 229 HA 0.02 0.19 0.75 -0.75 4.35 4.54 1qjx31 LEU 229 HB2 -0.06 0.02 0.04 -0.04 1.64 1.60 1qjx31 LEU 229 HB3 0.01 0.00 0.12 -0.04 1.64 1.73 1qjx31 LEU 229 HG -0.06 -0.07 -0.04 -0.04 1.64 1.43 1qjx31 LEU 229 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.74 1qjx31 LEU 229 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 1qjx31 HIS 230 H 0.03 0.27 -0.38 -0.55 8.41 7.79 1qjx31 HIS 230 HA -0.01 0.09 0.55 -0.75 4.63 4.51 1qjx31 HIS 230 HB2 -0.01 0.08 -0.25 -0.04 3.26 3.04 1qjx31 HIS 230 HB3 -0.01 -0.03 -0.09 -0.04 3.20 3.02 1qjx31 HIS 230 HD2 0.01 0.02 0.05 -0.04 6.97 7.01 1qjx31 HIS 230 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.64 1qjx31 LYS 231 H -0.56 0.21 0.13 -0.55 8.42 7.64 1qjx31 LYS 231 HA -0.03 0.23 0.81 -0.75 4.32 4.58 1qjx31 LYS 231 HB2 -0.05 -0.03 0.03 -0.04 1.87 1.78 1qjx31 LYS 231 HB3 -0.06 0.08 -0.25 -0.04 1.79 1.52 1qjx31 LYS 231 HG2 -0.16 -0.03 -0.06 -0.04 1.46 1.16 1qjx31 LYS 231 HG3 -0.10 -0.06 -0.31 -0.04 1.46 0.94 1qjx31 LYS 231 HD2 -0.04 0.01 -0.10 -0.04 1.69 1.51 1qjx31 LYS 231 HD3 -0.05 0.05 -0.12 -0.04 1.68 1.52 1qjx31 LYS 231 HE2 -0.06 0.02 -0.07 -0.04 2.99 2.84 1qjx31 LYS 231 HE3 -0.06 -0.04 -0.08 -0.04 2.99 2.77 1qjx31 GLN 232 H -0.03 0.27 0.07 -0.55 8.47 8.24 1qjx31 GLN 232 HA -0.04 0.13 0.86 -0.75 4.36 4.56 1qjx31 GLN 232 HB2 0.05 0.04 -0.06 -0.04 2.15 2.13 1qjx31 GLN 232 HB3 0.02 -0.00 0.15 -0.04 2.02 2.14 1qjx31 GLN 232 HG2 0.01 -0.02 -0.14 -0.04 2.40 2.20 1qjx31 GLN 232 HG3 0.02 0.01 0.06 -0.04 2.39 2.44 1qjx31 GLN 232 HE21 0.02 -0.08 0.04 -0.04 6.97 6.92 1qjx31 GLN 232 HE22 0.02 0.34 0.14 -0.04 7.69 8.15 1qjx31 THR 233 H -0.03 0.18 0.06 -0.55 8.28 7.93 1qjx31 THR 233 HA -0.02 0.20 0.80 -0.75 4.39 4.62 1qjx31 THR 233 HB -0.02 0.01 0.15 -0.04 4.32 4.42 1qjx31 THR 233 HG23 -0.04 -0.00 -0.09 -0.04 1.22 1.06 1qjx31 GLY 234 H -0.01 0.16 -0.12 -0.55 8.43 7.92 1qjx31 GLY 234 HA2 -0.00 0.13 0.51 -0.51 4.01 4.14 1qjx31 GLY 234 HA3 -0.00 0.05 0.29 -0.51 4.01 3.84 1qjx31 PRO 235 HA 0.01 0.09 0.54 -0.51 4.44 4.57 1qjx31 PRO 235 HB2 0.01 0.03 -0.09 -0.04 2.28 2.19 1qjx31 PRO 235 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1qjx31 PRO 235 HG2 0.00 0.01 0.03 -0.04 2.03 2.02 1qjx31 PRO 235 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1qjx31 PRO 235 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 1qjx31 PRO 235 HD3 0.00 0.14 0.17 -0.04 3.65 3.92 1qjx31 ILE 236 H 0.01 0.18 0.16 -0.55 8.25 8.06 1qjx31 ILE 236 HA 0.01 0.13 0.80 -0.75 4.18 4.37 1qjx31 ILE 236 HB 0.02 -0.03 0.18 -0.04 1.89 2.02 1qjx31 ILE 236 HG12 0.03 0.02 -0.00 -0.04 1.49 1.50 1qjx31 ILE 236 HG13 0.02 0.02 -0.11 -0.04 1.21 1.10 1qjx31 ILE 236 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1qjx31 ILE 236 HD13 0.04 -0.00 0.01 -0.04 0.88 0.89 1qjx31 THR 237 H 0.01 0.18 0.07 -0.55 8.28 7.99 1qjx31 THR 237 HA 0.01 0.23 0.87 -0.75 4.39 4.75 1qjx31 THR 237 HB 0.00 -0.10 0.06 -0.04 4.32 4.24 1qjx31 THR 237 HG23 0.00 0.04 -0.19 -0.04 1.22 1.03 1qjx31 GLN 238 H 0.00 0.13 0.05 -0.55 8.47 8.11 1qjx31 GLN 238 HA 0.00 0.17 0.30 -0.75 4.36 4.08 1qjx31 GLN 238 HB2 0.00 0.03 0.05 -0.04 2.15 2.20 1qjx31 GLN 238 HB3 0.00 -0.01 0.10 -0.04 2.02 2.08 1qjx31 GLN 238 HG2 0.00 -0.00 0.04 -0.04 2.40 2.40 1qjx31 GLN 238 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 1qjx31 GLN 238 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1qjx31 GLN 238 HE22 0.00 0.00 0.01 -0.04 7.69 7.67