============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 21 1.000 -11.226 3.067 30.558 -99.200 -91.000 TRP 22 1.040 -10.347 3.742 25.488 -99.200 -91.000 TRP6 22 1.020 -8.101 4.400 25.771 -99.200 -91.000 PHE 28 1.000 -8.188 9.356 24.224 -99.200 -91.000 PHE 32 1.000 -15.769 6.599 13.512 -99.200 -91.000 PHE 37 1.000 -13.872 1.162 13.023 -99.200 -91.000 PHE 48 1.000 -10.387 5.185 13.289 -99.200 -91.000 TRP 64 1.040 4.432 1.325 23.207 -99.200 -91.000 TRP6 64 1.020 3.900 -0.975 23.055 -99.200 -91.000 TRP 66 1.040 5.830 8.149 20.326 -99.200 -91.000 TRP6 66 1.020 7.851 7.788 21.474 -99.200 -91.000 TYR 74 0.840 0.667 7.226 37.361 -99.200 -91.000 TRP 77 1.040 -6.027 9.429 31.812 -99.200 -91.000 TRP6 77 1.020 -4.959 8.536 29.900 -99.200 -91.000 PHE 85 1.000 -1.460 -3.977 33.906 -99.200 -91.000 TRP 101 1.040 10.281 0.971 25.276 -99.200 -91.000 TRP6 101 1.020 10.322 -1.171 26.234 -99.200 -91.000 PHE 105 1.000 0.342 6.224 31.731 -99.200 -91.000 HIS 116 0.900 2.674 -0.942 26.710 -99.200 -91.000 PHE 117 1.000 -1.832 6.180 27.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrkA1 ALA 2 HA 0.00 -0.06 0.19 -0.75 4.34 3.72 1xrkA1 ALA 2 HB3 0.00 -0.02 -0.02 -0.04 1.41 1.33 1xrkA1 LYS 3 H 0.00 0.18 0.09 -0.55 8.42 8.14 1xrkA1 LYS 3 HA -0.00 0.16 0.82 -0.75 4.32 4.55 1xrkA1 LYS 3 HB2 -0.00 0.05 -0.16 -0.04 1.87 1.72 1xrkA1 LYS 3 HB3 0.00 -0.05 0.00 -0.04 1.79 1.70 1xrkA1 LYS 3 HG2 -0.00 0.07 -0.40 -0.04 1.46 1.08 1xrkA1 LYS 3 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 1xrkA1 LYS 3 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 1xrkA1 LYS 3 HD3 -0.00 -0.05 -0.10 -0.04 1.68 1.50 1xrkA1 LYS 3 HE2 -0.00 0.05 -0.08 -0.04 2.99 2.92 1xrkA1 LYS 3 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1xrkA1 LEU 4 H 0.00 0.20 0.09 -0.55 8.37 8.12 1xrkA1 LEU 4 HA 0.01 0.07 0.71 -0.75 4.35 4.38 1xrkA1 LEU 4 HB2 0.00 0.01 0.16 -0.04 1.64 1.77 1xrkA1 LEU 4 HB3 0.00 0.02 -0.01 -0.04 1.64 1.62 1xrkA1 LEU 4 HG 0.01 0.02 -0.01 -0.04 1.64 1.62 1xrkA1 LEU 4 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 1xrkA1 LEU 4 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1xrkA1 THR 5 H 0.01 0.11 0.22 -0.55 8.28 8.07 1xrkA1 THR 5 HA 0.00 0.18 0.52 -0.75 4.39 4.34 1xrkA1 THR 5 HB 0.01 -0.00 0.04 -0.04 4.32 4.32 1xrkA1 THR 5 HG23 0.01 0.04 -0.11 -0.04 1.22 1.12 1xrkA1 SER 6 H 0.01 0.19 0.20 -0.55 8.46 8.31 1xrkA1 SER 6 HA 0.02 0.11 0.52 -0.75 4.49 4.39 1xrkA1 SER 6 HB2 0.02 0.03 0.19 -0.04 3.95 4.15 1xrkA1 SER 6 HB3 0.02 0.14 -0.17 -0.04 3.93 3.88 1xrkA1 ALA 7 H 0.01 0.30 0.24 -0.55 8.40 8.41 1xrkA1 ALA 7 HA -0.01 0.14 0.90 -0.75 4.34 4.62 1xrkA1 ALA 7 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 1xrkA1 VAL 8 H -0.07 0.19 0.12 -0.55 8.24 7.93 1xrkA1 VAL 8 HA -0.16 0.34 1.00 -0.75 4.13 4.56 1xrkA1 VAL 8 HB -0.38 -0.06 0.12 -0.04 2.12 1.75 1xrkA1 VAL 8 HG13 -1.13 0.07 -0.22 -0.04 0.97 -0.35 1xrkA1 VAL 8 HG23 -0.24 -0.01 -0.16 -0.04 0.95 0.50 1xrkA1 PRO 9 HA -0.03 0.05 0.64 -0.51 4.44 4.59 1xrkA1 PRO 9 HB2 -0.10 -0.02 -0.02 -0.04 2.28 2.09 1xrkA1 PRO 9 HB3 -0.03 0.07 0.12 -0.04 2.02 2.14 1xrkA1 PRO 9 HG2 -0.05 0.05 0.09 -0.04 2.03 2.08 1xrkA1 PRO 9 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 1xrkA1 PRO 9 HD2 -0.11 0.28 0.39 -0.04 3.68 4.20 1xrkA1 PRO 9 HD3 -0.05 0.21 0.13 -0.04 3.65 3.90 1xrkA1 VAL 10 H 0.01 0.20 0.14 -0.55 8.24 8.04 1xrkA1 VAL 10 HA 0.03 0.16 0.90 -0.75 4.13 4.47 1xrkA1 VAL 10 HB 0.10 -0.02 0.14 -0.04 2.12 2.31 1xrkA1 VAL 10 HG13 0.18 0.00 -0.16 -0.04 0.97 0.94 1xrkA1 VAL 10 HG23 0.26 0.01 -0.10 -0.04 0.95 1.09 1xrkA1 LEU 11 H -0.11 0.59 0.14 -0.55 8.37 8.44 1xrkA1 LEU 11 HA -0.03 0.08 0.63 -0.75 4.35 4.27 1xrkA1 LEU 11 HB2 -0.18 0.01 0.08 -0.04 1.64 1.50 1xrkA1 LEU 11 HB3 -0.06 -0.03 0.02 -0.04 1.64 1.54 1xrkA1 LEU 11 HG -0.31 0.09 -0.04 -0.04 1.64 1.34 1xrkA1 LEU 11 HD13 -0.56 -0.01 -0.11 -0.04 0.93 0.21 1xrkA1 LEU 11 HD23 -0.10 -0.01 -0.21 -0.04 0.89 0.54 1xrkA1 THR 12 H 0.00 0.18 0.14 -0.55 8.28 8.06 1xrkA1 THR 12 HA 0.01 0.30 1.03 -0.75 4.39 4.98 1xrkA1 THR 12 HB 0.02 -0.03 -0.02 -0.04 4.32 4.25 1xrkA1 THR 12 HG23 0.04 0.03 -0.24 -0.04 1.22 1.01 1xrkA1 ALA 13 H 0.01 0.56 0.21 -0.55 8.40 8.63 1xrkA1 ALA 13 HA 0.00 0.14 0.58 -0.75 4.34 4.32 1xrkA1 ALA 13 HB3 0.00 -0.00 -0.30 -0.04 1.41 1.07 1xrkA1 ARG 14 H -0.00 0.23 0.12 -0.55 8.46 8.25 1xrkA1 ARG 14 HA 0.01 0.39 0.81 -0.75 4.34 4.80 1xrkA1 ARG 14 HB2 -0.01 -0.00 0.11 -0.04 1.90 1.96 1xrkA1 ARG 14 HB3 -0.00 0.02 0.06 -0.04 1.80 1.84 1xrkA1 ARG 14 HG2 0.00 0.12 -0.18 -0.04 1.67 1.57 1xrkA1 ARG 14 HG3 -0.00 -0.03 -0.16 -0.04 1.67 1.44 1xrkA1 ARG 14 HD2 -0.00 0.04 -0.00 -0.04 3.22 3.21 1xrkA1 ARG 14 HD3 -0.00 -0.05 -0.22 -0.04 3.22 2.91 1xrkA1 ASP 15 H -0.00 0.11 -0.16 -0.55 8.40 7.79 1xrkA1 ASP 15 HA 0.00 0.20 0.82 -0.75 4.63 4.90 1xrkA1 ASP 15 HB2 -0.01 0.11 -0.07 -0.04 2.71 2.70 1xrkA1 ASP 15 HB3 -0.01 0.01 0.13 -0.04 2.70 2.79 1xrkA1 VAL 16 H 0.01 0.34 -0.01 -0.55 8.24 8.03 1xrkA1 VAL 16 HA -0.00 0.07 0.23 -0.75 4.13 3.67 1xrkA1 VAL 16 HB 0.01 0.18 0.04 -0.04 2.12 2.31 1xrkA1 VAL 16 HG13 -0.04 -0.01 -0.33 -0.04 0.97 0.55 1xrkA1 VAL 16 HG23 0.01 0.01 -0.33 -0.04 0.95 0.60 1xrkA1 ALA 17 H 0.01 0.14 -0.08 -0.55 8.40 7.92 1xrkA1 ALA 17 HA 0.01 0.10 0.31 -0.75 4.34 4.01 1xrkA1 ALA 17 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1xrkA1 GLU 18 H 0.01 0.08 -0.38 -0.55 8.60 7.77 1xrkA1 GLU 18 HA 0.02 0.08 0.39 -0.75 4.29 4.02 1xrkA1 GLU 18 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 1xrkA1 GLU 18 HB3 -0.00 0.13 0.03 -0.04 1.99 2.10 1xrkA1 GLU 18 HG2 -0.03 -0.01 -0.23 -0.04 2.34 2.02 1xrkA1 GLU 18 HG3 -0.02 0.01 0.00 -0.04 2.34 2.30 1xrkA1 ALA 19 H 0.03 0.34 -0.26 -0.55 8.40 7.97 1xrkA1 ALA 19 HA 0.13 0.02 0.47 -0.75 4.34 4.20 1xrkA1 ALA 19 HB3 0.10 0.03 0.01 -0.04 1.41 1.51 1xrkA1 VAL 20 H 0.06 0.61 -0.15 -0.55 8.24 8.21 1xrkA1 VAL 20 HA 0.10 0.02 0.31 -0.75 4.13 3.81 1xrkA1 VAL 20 HB 0.02 0.11 0.09 -0.04 2.12 2.30 1xrkA1 VAL 20 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 1xrkA1 VAL 20 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 1xrkA1 GLU 21 H 0.06 0.50 -0.19 -0.55 8.60 8.42 1xrkA1 GLU 21 HA 0.03 -0.00 0.40 -0.75 4.29 3.96 1xrkA1 GLU 21 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 1xrkA1 GLU 21 HB3 0.04 0.11 0.11 -0.04 1.99 2.21 1xrkA1 GLU 21 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 1xrkA1 GLU 21 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 1xrkA1 PHE 22 H 0.16 0.42 -0.27 -0.55 8.34 8.10 1xrkA1 PHE 22 HA -0.16 0.04 0.47 -0.75 4.62 4.21 1xrkA1 PHE 22 HB2 -0.17 0.02 0.14 -0.04 3.15 3.10 1xrkA1 PHE 22 HB3 -0.18 0.08 0.21 -0.04 3.06 3.13 1xrkA1 PHE 22 HD2 -0.82 0.01 -0.04 -0.04 7.28 6.39 1xrkA1 PHE 22 HE2 -0.90 0.04 -0.08 -0.04 7.38 6.39 1xrkA1 PHE 22 HZ -0.58 0.05 -0.13 -0.04 7.32 6.62 1xrkA1 TRP 23 H 0.26 0.60 -0.04 -0.55 7.97 8.23 1xrkA1 TRP 23 HA -0.42 0.04 0.31 -0.75 4.62 3.79 1xrkA1 TRP 23 HB2 -0.14 0.06 0.02 -0.04 3.23 3.13 1xrkA1 TRP 23 HB3 -0.45 -0.03 -0.10 -0.04 3.23 2.61 1xrkA1 TRP 23 HD1 0.02 0.17 -0.02 -0.04 7.22 7.35 1xrkA1 TRP 23 HE1 -0.03 -0.09 -0.05 -0.04 10.20 9.99 1xrkA1 TRP 23 HE3 -1.27 0.00 -0.08 -0.04 7.59 6.20 1xrkA1 TRP 23 HZ2 0.01 -0.02 -0.11 -0.04 7.44 7.28 1xrkA1 TRP 23 HZ3 0.10 0.02 -0.12 -0.04 7.13 7.09 1xrkA1 TRP 23 HH2 0.24 0.01 -0.13 -0.04 7.19 7.28 1xrkA1 THR 24 H 0.08 0.47 -0.32 -0.55 8.28 7.97 1xrkA1 THR 24 HA 0.19 0.16 0.65 -0.75 4.39 4.64 1xrkA1 THR 24 HB 0.08 0.04 0.00 -0.04 4.32 4.39 1xrkA1 THR 24 HG23 0.12 -0.04 -0.34 -0.04 1.22 0.91 1xrkA1 ASP 25 H -0.02 0.35 0.11 -0.55 8.40 8.29 1xrkA1 ASP 25 HA -0.01 0.06 0.27 -0.75 4.63 4.20 1xrkA1 ASP 25 HB2 -0.04 0.18 0.20 -0.04 2.71 3.01 1xrkA1 ASP 25 HB3 -0.03 -0.02 0.05 -0.04 2.70 2.66 1xrkA1 ARG 26 H -0.27 0.33 0.01 -0.55 8.46 7.98 1xrkA1 ARG 26 HA -0.22 0.10 0.64 -0.75 4.34 4.11 1xrkA1 ARG 26 HB2 -0.46 -0.12 0.18 -0.04 1.90 1.47 1xrkA1 ARG 26 HB3 -1.18 0.04 0.05 -0.04 1.80 0.67 1xrkA1 ARG 26 HG2 -0.37 -0.03 -0.03 -0.04 1.67 1.20 1xrkA1 ARG 26 HG3 -0.33 0.00 -0.01 -0.04 1.67 1.29 1xrkA1 ARG 26 HD2 -0.10 0.13 0.08 -0.04 3.22 3.29 1xrkA1 ARG 26 HD3 -0.13 -0.02 0.02 -0.04 3.22 3.04 1xrkA1 LEU 27 H -0.45 0.25 -0.19 -0.55 8.37 7.43 1xrkA1 LEU 27 HA -0.42 0.16 0.51 -0.75 4.35 3.84 1xrkA1 LEU 27 HB2 -0.44 0.11 0.07 -0.04 1.64 1.33 1xrkA1 LEU 27 HB3 -0.69 -0.06 0.05 -0.04 1.64 0.89 1xrkA1 LEU 27 HG -1.82 0.03 -0.16 -0.04 1.64 -0.35 1xrkA1 LEU 27 HD13 -1.90 -0.03 -0.12 -0.04 0.93 -1.16 1xrkA1 LEU 27 HD23 -1.56 0.01 -0.29 -0.04 0.89 -0.98 1xrkA1 GLY 28 H 0.05 0.41 -0.24 -0.55 8.43 8.10 1xrkA1 GLY 28 HA2 0.11 0.05 0.30 -0.51 4.01 3.96 1xrkA1 GLY 28 HA3 0.18 0.00 0.44 -0.51 4.01 4.13 1xrkA1 PHE 29 H 0.53 0.41 0.08 -0.55 8.34 8.81 1xrkA1 PHE 29 HA 0.14 0.14 0.75 -0.75 4.62 4.90 1xrkA1 PHE 29 HB2 0.19 0.01 -0.28 -0.04 3.15 3.03 1xrkA1 PHE 29 HB3 0.12 -0.11 -0.07 -0.04 3.06 2.95 1xrkA1 PHE 29 HD2 0.20 0.00 -0.41 -0.04 7.28 7.04 1xrkA1 PHE 29 HE2 0.43 0.02 -0.15 -0.04 7.38 7.64 1xrkA1 PHE 29 HZ 0.56 -0.03 -0.13 -0.04 7.32 7.68 1xrkA1 SER 30 H 0.16 0.66 0.37 -0.55 8.46 9.11 1xrkA1 SER 30 HA 0.10 0.21 0.95 -0.75 4.49 5.00 1xrkA1 SER 30 HB2 0.07 0.02 -0.11 -0.04 3.95 3.89 1xrkA1 SER 30 HB3 0.06 -0.04 0.12 -0.04 3.93 4.04 1xrkA1 ARG 31 H 0.06 0.14 0.11 -0.55 8.46 8.22 1xrkA1 ARG 31 HA 0.01 0.14 0.67 -0.75 4.34 4.40 1xrkA1 ARG 31 HB2 0.04 0.00 0.07 -0.04 1.90 1.97 1xrkA1 ARG 31 HB3 0.01 -0.02 -0.16 -0.04 1.80 1.59 1xrkA1 ARG 31 HG2 0.00 0.00 -0.06 -0.04 1.67 1.57 1xrkA1 ARG 31 HG3 0.04 -0.03 -0.03 -0.04 1.67 1.61 1xrkA1 ARG 31 HD2 0.03 0.01 0.00 -0.04 3.22 3.23 1xrkA1 ARG 31 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 1xrkA1 VAL 32 H -0.04 0.67 0.33 -0.55 8.24 8.64 1xrkA1 VAL 32 HA 0.12 0.14 0.76 -0.75 4.13 4.40 1xrkA1 VAL 32 HB 0.04 -0.09 0.03 -0.04 2.12 2.07 1xrkA1 VAL 32 HG13 0.33 -0.00 -0.10 -0.04 0.97 1.15 1xrkA1 VAL 32 HG23 0.13 0.01 -0.26 -0.04 0.95 0.79 1xrkA1 PHE 33 H -0.35 0.32 0.33 -0.55 8.34 8.09 1xrkA1 PHE 33 HA 0.02 0.14 0.40 -0.75 4.62 4.43 1xrkA1 PHE 33 HB2 0.01 -0.01 0.04 -0.04 3.15 3.15 1xrkA1 PHE 33 HB3 0.02 0.16 -0.06 -0.04 3.06 3.14 1xrkA1 PHE 33 HD2 0.03 0.03 -0.31 -0.04 7.28 6.98 1xrkA1 PHE 33 HE2 0.03 0.02 -0.27 -0.04 7.38 7.13 1xrkA1 PHE 33 HZ -0.57 0.05 -0.23 -0.04 7.32 6.53 1xrkA1 VAL 34 H 0.17 0.27 0.11 -0.55 8.24 8.24 1xrkA1 VAL 34 HA -0.06 0.13 1.05 -0.75 4.13 4.50 1xrkA1 VAL 34 HB 0.03 -0.01 0.07 -0.04 2.12 2.18 1xrkA1 VAL 34 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 1xrkA1 VAL 34 HG23 -0.04 -0.01 -0.23 -0.04 0.95 0.63 1xrkA1 GLU 35 H 0.11 0.66 0.35 -0.55 8.60 9.18 1xrkA1 GLU 35 HA 0.08 0.19 0.74 -0.75 4.29 4.54 1xrkA1 GLU 35 HB2 0.17 0.04 0.15 -0.04 2.09 2.40 1xrkA1 GLU 35 HB3 0.09 -0.11 0.21 -0.04 1.99 2.13 1xrkA1 GLU 35 HG2 0.08 0.04 0.03 -0.04 2.34 2.45 1xrkA1 GLU 35 HG3 0.20 -0.08 -0.44 -0.04 2.34 1.98 1xrkA1 ASP 36 H 0.05 0.18 0.16 -0.55 8.40 8.25 1xrkA1 ASP 37 H 0.08 0.04 -0.11 -0.55 8.40 7.86 1xrkA1 ASP 37 HA 0.07 0.17 0.65 -0.75 4.63 4.77 1xrkA1 ASP 37 HB2 0.07 0.04 0.13 -0.04 2.71 2.92 1xrkA1 ASP 37 HB3 0.05 -0.02 0.04 -0.04 2.70 2.74 1xrkA1 PHE 38 H 0.15 0.17 -0.25 -0.55 8.34 7.86 1xrkA1 PHE 38 HA 0.01 0.36 0.90 -0.75 4.62 5.14 1xrkA1 PHE 38 HB2 0.02 -0.00 -0.34 -0.04 3.15 2.79 1xrkA1 PHE 38 HB3 0.08 -0.07 -0.05 -0.04 3.06 2.98 1xrkA1 PHE 38 HD2 0.14 -0.03 -0.05 -0.04 7.28 7.30 1xrkA1 PHE 38 HE2 -0.23 -0.00 -0.08 -0.04 7.38 7.02 1xrkA1 PHE 38 HZ 0.07 0.01 -0.05 -0.04 7.32 7.31 1xrkA1 ALA 39 H -0.66 0.59 0.40 -0.55 8.40 8.18 1xrkA1 ALA 39 HA -0.48 0.09 0.74 -0.75 4.34 3.94 1xrkA1 ALA 39 HB3 -0.22 0.02 0.05 -0.04 1.41 1.22 1xrkA1 GLY 40 H -1.05 0.66 0.42 -0.55 8.43 7.91 1xrkA1 GLY 40 HA2 -0.15 0.29 1.01 -0.51 4.01 4.65 1xrkA1 GLY 40 HA3 -0.47 -0.02 0.39 -0.51 4.01 3.40 1xrkA1 VAL 41 H -0.04 0.77 0.39 -0.55 8.24 8.81 1xrkA1 VAL 41 HA 0.05 0.24 0.98 -0.75 4.13 4.65 1xrkA1 VAL 41 HB 0.18 0.05 -0.08 -0.04 2.12 2.23 1xrkA1 VAL 41 HG13 -0.04 -0.03 -0.28 -0.04 0.97 0.58 1xrkA1 VAL 41 HG23 -0.30 0.01 -0.10 -0.04 0.95 0.52 1xrkA1 VAL 42 H 0.23 0.56 0.33 -0.55 8.24 8.82 1xrkA1 VAL 42 HA 0.23 0.32 1.08 -0.75 4.13 5.01 1xrkA1 VAL 42 HB 0.12 -0.06 -0.27 -0.04 2.12 1.87 1xrkA1 VAL 42 HG13 0.08 0.00 -0.14 -0.04 0.97 0.88 1xrkA1 VAL 42 HG23 0.06 0.01 -0.33 -0.04 0.95 0.64 1xrkA1 ARG 43 H -0.08 0.74 0.22 -0.55 8.46 8.79 1xrkA1 ARG 43 HA -0.18 0.10 0.65 -0.75 4.34 4.15 1xrkA1 ARG 43 HB2 -1.23 0.08 -0.05 -0.04 1.90 0.65 1xrkA1 ARG 43 HB3 -1.17 -0.04 0.05 -0.04 1.80 0.60 1xrkA1 ARG 43 HG2 -0.21 -0.11 -0.18 -0.04 1.67 1.13 1xrkA1 ARG 43 HG3 -0.19 -0.01 0.06 -0.04 1.67 1.49 1xrkA1 ARG 43 HD2 -0.10 0.21 -0.19 -0.04 3.22 3.11 1xrkA1 ARG 43 HD3 -0.13 -0.05 -0.10 -0.04 3.22 2.91 1xrkA1 ASP 44 H -0.06 0.16 0.09 -0.55 8.40 8.05 1xrkA1 ASP 44 HA -0.01 0.05 0.35 -0.75 4.63 4.26 1xrkA1 ASP 44 HB2 -0.01 0.10 0.16 -0.04 2.71 2.92 1xrkA1 ASP 44 HB3 0.00 -0.01 0.22 -0.04 2.70 2.86 1xrkA1 ASP 45 H 0.03 0.11 0.25 -0.55 8.40 8.24 1xrkA1 ASP 45 HA 0.03 0.16 0.60 -0.75 4.63 4.66 1xrkA1 ASP 45 HB2 0.05 -0.00 0.15 -0.04 2.71 2.86 1xrkA1 ASP 45 HB3 0.04 0.02 0.19 -0.04 2.70 2.91 1xrkA1 VAL 46 H 0.03 0.54 -0.18 -0.55 8.24 8.08 1xrkA1 VAL 46 HA 0.06 0.16 0.90 -0.75 4.13 4.50 1xrkA1 VAL 46 HB 0.13 0.07 0.17 -0.04 2.12 2.44 1xrkA1 VAL 46 HG13 0.18 0.00 -0.18 -0.04 0.97 0.93 1xrkA1 VAL 46 HG23 0.13 -0.02 -0.01 -0.04 0.95 1.00 1xrkA1 THR 47 H 0.01 0.22 0.24 -0.55 8.28 8.21 1xrkA1 THR 47 HA 0.10 0.29 1.08 -0.75 4.39 5.10 1xrkA1 THR 47 HB -0.09 -0.03 0.11 -0.04 4.32 4.27 1xrkA1 THR 47 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 1xrkA1 LEU 48 H -0.00 0.63 0.32 -0.55 8.37 8.77 1xrkA1 LEU 48 HA -0.22 0.23 0.79 -0.75 4.35 4.40 1xrkA1 LEU 48 HB2 -0.50 -0.08 0.04 -0.04 1.64 1.07 1xrkA1 LEU 48 HB3 -0.45 0.04 -0.00 -0.04 1.64 1.18 1xrkA1 LEU 48 HG -0.05 -0.03 -0.30 -0.04 1.64 1.21 1xrkA1 LEU 48 HD13 -0.90 -0.01 -0.13 -0.04 0.93 -0.15 1xrkA1 LEU 48 HD23 -0.16 0.04 -0.02 -0.04 0.89 0.71 1xrkA1 PHE 49 H -0.15 0.63 0.27 -0.55 8.34 8.54 1xrkA1 PHE 49 HA -0.35 0.20 1.11 -0.75 4.62 4.84 1xrkA1 PHE 49 HB2 -0.05 0.03 0.12 -0.04 3.15 3.21 1xrkA1 PHE 49 HB3 -0.51 -0.02 0.12 -0.04 3.06 2.61 1xrkA1 PHE 49 HD2 0.11 0.03 -0.04 -0.04 7.28 7.34 1xrkA1 PHE 49 HE2 0.23 -0.02 -0.08 -0.04 7.38 7.47 1xrkA1 PHE 49 HZ 0.23 -0.00 -0.08 -0.04 7.32 7.42 1xrkA1 ILE 50 H -0.53 0.58 0.30 -0.55 8.25 8.05 1xrkA1 ILE 50 HA -0.16 0.26 0.71 -0.75 4.18 4.24 1xrkA1 ILE 50 HB -0.22 -0.09 -0.02 -0.04 1.89 1.52 1xrkA1 ILE 50 HG12 -0.30 0.04 -0.25 -0.04 1.49 0.95 1xrkA1 ILE 50 HG13 -0.30 -0.02 -0.70 -0.04 1.21 0.15 1xrkA1 ILE 50 HG23 -0.07 -0.01 -0.33 -0.04 0.93 0.48 1xrkA1 ILE 50 HD13 -0.17 -0.02 -0.29 -0.04 0.88 0.35 1xrkA1 SER 51 H -0.04 0.76 0.25 -0.55 8.46 8.89 1xrkA1 SER 51 HA 0.12 0.18 1.09 -0.75 4.49 5.13 1xrkA1 SER 51 HB2 0.33 -0.05 -0.02 -0.04 3.95 4.16 1xrkA1 SER 51 HB3 0.13 0.00 0.04 -0.04 3.93 4.06 1xrkA1 ALA 52 H 0.12 0.66 0.33 -0.55 8.40 8.96 1xrkA1 ALA 52 HA 0.03 0.25 0.64 -0.75 4.34 4.51 1xrkA1 ALA 52 HB3 0.05 -0.01 0.17 -0.04 1.41 1.58 1xrkA1 VAL 53 H 0.02 0.56 0.29 -0.55 8.24 8.57 1xrkA1 VAL 53 HA 0.03 0.16 0.68 -0.75 4.13 4.24 1xrkA1 VAL 53 HB 0.02 -0.17 0.13 -0.04 2.12 2.06 1xrkA1 VAL 53 HG13 0.03 0.04 -0.17 -0.04 0.97 0.83 1xrkA1 VAL 53 HG23 0.01 -0.01 -0.32 -0.04 0.95 0.59 1xrkA1 GLN 54 H 0.01 0.12 0.15 -0.55 8.47 8.21 1xrkA1 GLN 54 HA 0.01 0.26 0.99 -0.75 4.36 4.87 1xrkA1 GLN 54 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 1xrkA1 GLN 54 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1xrkA1 GLN 54 HG2 0.01 0.06 0.01 -0.04 2.40 2.43 1xrkA1 GLN 54 HG3 0.01 -0.05 -0.14 -0.04 2.39 2.18 1xrkA1 GLN 54 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 1xrkA1 GLN 54 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 1xrkA1 ASP 55 H 0.01 0.07 0.06 -0.55 8.40 8.00 1xrkA1 ASP 55 HA 0.00 0.23 0.95 -0.75 4.63 5.06 1xrkA1 ASP 55 HB2 0.01 -0.01 0.16 -0.04 2.71 2.84 1xrkA1 ASP 55 HB3 0.01 -0.03 0.04 -0.04 2.70 2.67 1xrkA1 GLN 56 H 0.00 0.25 0.12 -0.55 8.47 8.29 1xrkA1 GLN 56 HA -0.00 0.09 0.37 -0.75 4.36 4.06 1xrkA1 GLN 56 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 1xrkA1 GLN 56 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 1xrkA1 GLN 56 HG2 -0.02 0.04 0.00 -0.04 2.40 2.39 1xrkA1 GLN 56 HG3 -0.01 0.02 -0.06 -0.04 2.39 2.29 1xrkA1 GLN 56 HE21 -0.03 0.43 0.04 -0.04 6.97 7.37 1xrkA1 GLN 56 HE22 -0.02 -0.03 0.00 -0.04 7.69 7.60 1xrkA1 VAL 57 H 0.00 0.03 -0.29 -0.55 8.24 7.44 1xrkA1 VAL 57 HA 0.01 0.11 0.33 -0.75 4.13 3.83 1xrkA1 VAL 57 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 1xrkA1 VAL 57 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1xrkA1 VAL 57 HG23 0.01 0.02 -0.04 -0.04 0.95 0.91 1xrkA1 VAL 58 H 0.01 0.34 -0.47 -0.55 8.24 7.57 1xrkA1 VAL 58 HA 0.02 0.09 0.37 -0.75 4.13 3.85 1xrkA1 VAL 58 HB 0.02 0.07 0.09 -0.04 2.12 2.26 1xrkA1 VAL 58 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.83 1xrkA1 VAL 58 HG23 0.02 -0.03 0.01 -0.04 0.95 0.90 1xrkA1 PRO 59 HA 0.02 -0.02 0.44 -0.51 4.44 4.37 1xrkA1 PRO 59 HB2 -0.00 0.27 -0.08 -0.04 2.28 2.42 1xrkA1 PRO 59 HB3 0.01 0.07 -0.09 -0.04 2.02 1.97 1xrkA1 PRO 59 HG2 -0.00 0.18 0.13 -0.04 2.03 2.30 1xrkA1 PRO 59 HG3 0.00 -0.18 -0.05 -0.04 2.03 1.76 1xrkA1 PRO 59 HD2 0.01 0.12 0.08 -0.04 3.68 3.85 1xrkA1 PRO 59 HD3 0.01 -0.01 -0.04 -0.04 3.65 3.57 1xrkA1 ASP 60 H 0.01 0.42 -0.37 -0.55 8.40 7.91 1xrkA1 ASP 60 HA 0.01 0.17 0.41 -0.75 4.63 4.47 1xrkA1 ASP 60 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 1xrkA1 ASP 60 HB3 0.01 -0.05 0.08 -0.04 2.70 2.71 1xrkA1 ASN 61 H 0.02 0.41 -0.64 -0.55 8.53 7.77 1xrkA1 ASN 61 HA 0.04 0.13 0.78 -0.75 4.76 4.96 1xrkA1 ASN 61 HB2 0.02 0.11 0.12 -0.04 2.88 3.09 1xrkA1 ASN 61 HB3 0.03 -0.11 0.18 -0.04 2.79 2.85 1xrkA1 ASN 61 HD21 0.02 -0.12 -0.09 -0.04 7.03 6.80 1xrkA1 ASN 61 HD22 0.02 0.54 -0.01 -0.04 7.74 8.25 1xrkA1 THR 62 H 0.03 0.48 -0.06 -0.55 8.28 8.19 1xrkA1 THR 62 HA 0.04 0.09 0.80 -0.75 4.39 4.56 1xrkA1 THR 62 HB 0.03 -0.01 0.22 -0.04 4.32 4.51 1xrkA1 THR 62 HG23 0.02 -0.05 0.01 -0.04 1.22 1.16 1xrkA1 GLN 63 H 0.06 0.24 0.28 -0.55 8.47 8.51 1xrkA1 GLN 63 HA 0.03 0.28 1.00 -0.75 4.36 4.92 1xrkA1 GLN 63 HB2 0.19 -0.07 0.00 -0.04 2.15 2.24 1xrkA1 GLN 63 HB3 0.07 0.01 0.13 -0.04 2.02 2.19 1xrkA1 GLN 63 HG2 0.10 0.05 -0.07 -0.04 2.40 2.45 1xrkA1 GLN 63 HG3 0.09 -0.03 -0.71 -0.04 2.39 1.70 1xrkA1 GLN 63 HE21 0.19 -0.05 -0.05 -0.04 6.97 7.02 1xrkA1 GLN 63 HE22 0.19 0.01 -0.06 -0.04 7.69 7.80 1xrkA1 ALA 64 H -0.08 0.55 0.43 -0.55 8.40 8.75 1xrkA1 ALA 64 HA 0.13 0.09 0.57 -0.75 4.34 4.37 1xrkA1 ALA 64 HB3 -0.06 0.02 -0.04 -0.04 1.41 1.29 1xrkA1 TRP 65 H 0.19 0.22 0.21 -0.55 7.97 8.04 1xrkA1 TRP 65 HA -0.24 0.26 1.01 -0.75 4.62 4.88 1xrkA1 TRP 65 HB2 -0.24 -0.04 0.07 -0.04 3.23 2.98 1xrkA1 TRP 65 HB3 -0.42 0.01 -0.08 -0.04 3.23 2.70 1xrkA1 TRP 65 HD1 -0.40 0.01 -0.13 -0.04 7.22 6.65 1xrkA1 TRP 65 HE1 -0.08 -0.01 -0.13 -0.04 10.20 9.94 1xrkA1 TRP 65 HE3 -0.21 -0.13 -0.34 -0.04 7.59 6.87 1xrkA1 TRP 65 HZ2 -0.71 -0.01 -0.08 -0.04 7.44 6.59 1xrkA1 TRP 65 HZ3 -0.23 0.02 -0.11 -0.04 7.13 6.76 1xrkA1 TRP 65 HH2 -0.48 0.02 -0.07 -0.04 7.19 6.62 1xrkA1 VAL 66 H -0.37 0.71 0.37 -0.55 8.24 8.40 1xrkA1 VAL 66 HA -0.01 0.11 0.87 -0.75 4.13 4.34 1xrkA1 VAL 66 HB -0.61 0.00 0.04 -0.04 2.12 1.51 1xrkA1 VAL 66 HG13 0.27 0.01 -0.13 -0.04 0.97 1.08 1xrkA1 VAL 66 HG23 -0.13 -0.00 -0.26 -0.04 0.95 0.52 1xrkA1 TRP 67 H 0.29 0.16 0.16 -0.55 7.97 8.04 1xrkA1 TRP 67 HA 0.11 0.27 0.80 -0.75 4.62 5.05 1xrkA1 TRP 67 HB2 0.06 -0.01 0.11 -0.04 3.23 3.35 1xrkA1 TRP 67 HB3 0.07 -0.04 -0.03 -0.04 3.23 3.18 1xrkA1 TRP 67 HD1 0.05 0.01 0.01 -0.04 7.22 7.25 1xrkA1 TRP 67 HE1 0.02 0.01 -0.05 -0.04 10.20 10.14 1xrkA1 TRP 67 HE3 0.09 0.00 -0.35 -0.04 7.59 7.29 1xrkA1 TRP 67 HZ2 0.01 -0.01 -0.04 -0.04 7.44 7.37 1xrkA1 TRP 67 HZ3 0.10 0.23 -0.01 -0.04 7.13 7.41 1xrkA1 TRP 67 HH2 0.10 0.06 0.00 -0.04 7.19 7.31 1xrkA1 VAL 68 H 0.35 0.57 0.30 -0.55 8.24 8.91 1xrkA1 VAL 68 HA 0.17 0.18 0.85 -0.75 4.13 4.58 1xrkA1 VAL 68 HB 0.15 -0.07 -0.17 -0.04 2.12 1.98 1xrkA1 VAL 68 HG13 0.06 -0.03 -0.46 -0.04 0.97 0.50 1xrkA1 VAL 68 HG23 0.24 0.05 -0.36 -0.04 0.95 0.83 1xrkA1 ARG 69 H 0.09 0.27 0.13 -0.55 8.46 8.40 1xrkA1 ARG 69 HA 0.08 0.01 0.84 -0.75 4.34 4.52 1xrkA1 ARG 69 HB2 0.05 0.02 0.13 -0.04 1.90 2.06 1xrkA1 ARG 69 HB3 0.04 0.05 0.20 -0.04 1.80 2.05 1xrkA1 ARG 69 HG2 0.02 0.01 -0.19 -0.04 1.67 1.48 1xrkA1 ARG 69 HG3 0.03 -0.02 0.06 -0.04 1.67 1.69 1xrkA1 ARG 69 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1xrkA1 ARG 69 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1xrkA1 GLY 70 H 0.05 0.10 0.12 -0.55 8.43 8.16 1xrkA1 GLY 70 HA2 0.02 0.01 0.33 -0.51 4.01 3.87 1xrkA1 GLY 70 HA3 0.01 0.23 0.63 -0.51 4.01 4.37 1xrkA1 LEU 71 H 0.07 0.11 0.06 -0.55 8.37 8.07 1xrkA1 LEU 71 HA 0.11 0.14 0.19 -0.75 4.35 4.03 1xrkA1 LEU 71 HB2 0.12 0.04 0.03 -0.04 1.64 1.79 1xrkA1 LEU 71 HB3 0.10 -0.01 0.05 -0.04 1.64 1.74 1xrkA1 LEU 71 HG 0.33 -0.03 -0.13 -0.04 1.64 1.77 1xrkA1 LEU 71 HD13 0.08 0.03 -0.24 -0.04 0.93 0.76 1xrkA1 LEU 71 HD23 0.14 0.00 -0.09 -0.04 0.89 0.89 1xrkA1 ASP 72 H 0.04 0.06 -0.13 -0.55 8.40 7.83 1xrkA1 ASP 72 HA 0.05 0.11 0.35 -0.75 4.63 4.38 1xrkA1 ASP 72 HB2 0.02 -0.05 0.07 -0.04 2.71 2.70 1xrkA1 ASP 72 HB3 0.01 0.08 -0.06 -0.04 2.70 2.70 1xrkA1 GLU 73 H 0.00 0.07 -0.28 -0.55 8.60 7.84 1xrkA1 GLU 73 HA -0.03 0.07 0.40 -0.75 4.29 3.98 1xrkA1 GLU 73 HB2 -0.02 -0.07 0.09 -0.04 2.09 2.04 1xrkA1 GLU 73 HB3 -0.05 0.15 0.10 -0.04 1.99 2.15 1xrkA1 GLU 73 HG2 -0.08 0.04 -0.15 -0.04 2.34 2.11 1xrkA1 GLU 73 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 1xrkA1 LEU 74 H -0.07 0.38 -0.16 -0.55 8.37 7.97 1xrkA1 LEU 74 HA -0.41 0.08 0.46 -0.75 4.35 3.72 1xrkA1 LEU 74 HB2 -0.23 0.02 0.02 -0.04 1.64 1.42 1xrkA1 LEU 74 HB3 -0.07 0.04 0.05 -0.04 1.64 1.62 1xrkA1 LEU 74 HG -1.19 -0.00 -0.22 -0.04 1.64 0.19 1xrkA1 LEU 74 HD13 -1.17 0.01 -0.01 -0.04 0.93 -0.28 1xrkA1 LEU 74 HD23 -0.47 -0.01 -0.12 -0.04 0.89 0.25 1xrkA1 TYR 75 H 0.04 0.60 -0.09 -0.55 8.29 8.29 1xrkA1 TYR 75 HA -0.50 0.04 0.41 -0.75 4.56 3.75 1xrkA1 TYR 75 HB2 -0.23 -0.02 0.06 -0.04 3.06 2.83 1xrkA1 TYR 75 HB3 -0.12 0.07 0.13 -0.04 2.98 3.01 1xrkA1 TYR 75 HD2 -0.57 0.02 -0.14 -0.04 7.15 6.42 1xrkA1 TYR 75 HE2 -0.14 0.21 -0.01 -0.04 6.85 6.86 1xrkA1 ALA 76 H 0.00 0.49 -0.22 -0.55 8.40 8.13 1xrkA1 ALA 76 HA -0.05 0.00 0.36 -0.75 4.34 3.90 1xrkA1 ALA 76 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1xrkA1 GLU 77 H -0.17 0.40 -0.25 -0.55 8.60 8.03 1xrkA1 GLU 77 HA -0.05 0.02 0.44 -0.75 4.29 3.94 1xrkA1 GLU 77 HB2 -0.13 -0.04 0.11 -0.04 2.09 1.99 1xrkA1 GLU 77 HB3 -0.35 0.11 0.19 -0.04 1.99 1.90 1xrkA1 GLU 77 HG2 0.18 0.04 -0.28 -0.04 2.34 2.24 1xrkA1 GLU 77 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.25 1xrkA1 TRP 78 H -0.15 0.52 -0.03 -0.55 7.97 7.76 1xrkA1 TRP 78 HA -0.19 0.11 0.36 -0.75 4.62 4.14 1xrkA1 TRP 78 HB2 -0.34 0.03 0.07 -0.04 3.23 2.95 1xrkA1 TRP 78 HB3 -0.25 -0.05 -0.05 -0.04 3.23 2.84 1xrkA1 TRP 78 HD1 -0.14 0.02 -0.19 -0.04 7.22 6.87 1xrkA1 TRP 78 HE1 -0.04 0.31 0.06 -0.04 10.20 10.48 1xrkA1 TRP 78 HE3 -0.08 -0.02 -0.13 -0.04 7.59 7.32 1xrkA1 TRP 78 HZ2 0.27 0.10 -0.03 -0.04 7.44 7.74 1xrkA1 TRP 78 HZ3 -1.76 -0.04 -0.14 -0.04 7.13 5.16 1xrkA1 TRP 78 HH2 0.12 -0.04 -0.11 -0.04 7.19 7.11 1xrkA1 SER 79 H -0.33 0.61 -0.19 -0.55 8.46 8.01 1xrkA1 SER 79 HA -0.27 0.09 0.29 -0.75 4.49 3.85 1xrkA1 SER 79 HB2 -0.33 -0.09 0.07 -0.04 3.95 3.56 1xrkA1 SER 79 HB3 -1.23 -0.04 0.06 -0.04 3.93 2.68 1xrkA1 GLU 80 H -0.09 0.32 -0.56 -0.55 8.60 7.73 1xrkA1 GLU 80 HA -0.06 0.04 0.68 -0.75 4.29 4.21 1xrkA1 GLU 80 HB2 -0.03 0.23 0.09 -0.04 2.09 2.34 1xrkA1 GLU 80 HB3 -0.03 -0.09 0.05 -0.04 1.99 1.88 1xrkA1 GLU 80 HG2 -0.06 0.19 0.06 -0.04 2.34 2.49 1xrkA1 GLU 80 HG3 -0.03 -0.06 0.05 -0.04 2.34 2.26 1xrkA1 VAL 81 H -0.06 0.43 -0.13 -0.55 8.24 7.93 1xrkA1 VAL 81 HA -0.06 0.13 0.87 -0.75 4.13 4.32 1xrkA1 VAL 81 HB -0.11 -0.08 0.14 -0.04 2.12 2.03 1xrkA1 VAL 81 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 1xrkA1 VAL 81 HG23 -0.11 0.07 -0.01 -0.04 0.95 0.85 1xrkA1 VAL 82 H -0.09 0.37 0.01 -0.55 8.24 7.98 1xrkA1 VAL 82 HA -0.05 0.09 0.71 -0.75 4.13 4.13 1xrkA1 VAL 82 HB -0.11 0.08 -0.11 -0.04 2.12 1.94 1xrkA1 VAL 82 HG13 -0.03 -0.01 -0.42 -0.04 0.97 0.47 1xrkA1 VAL 82 HG23 -0.07 -0.01 -0.22 -0.04 0.95 0.61 1xrkA1 SER 83 H -0.04 0.29 0.09 -0.55 8.46 8.25 1xrkA1 SER 83 HA -0.03 0.06 0.41 -0.75 4.49 4.18 1xrkA1 SER 83 HB2 -0.04 0.03 0.12 -0.04 3.95 4.02 1xrkA1 SER 83 HB3 -0.04 0.19 0.13 -0.04 3.93 4.17 1xrkA1 THR 84 H -0.00 0.14 0.18 -0.55 8.28 8.05 1xrkA1 THR 84 HA 0.06 0.36 0.95 -0.75 4.39 5.00 1xrkA1 THR 84 HB 0.08 -0.06 0.20 -0.04 4.32 4.50 1xrkA1 THR 84 HG23 -0.05 0.07 -0.01 -0.04 1.22 1.18 1xrkA1 ASN 85 H 0.02 0.09 -0.24 -0.55 8.53 7.86 1xrkA1 ASN 85 HA 0.07 0.16 0.84 -0.75 4.76 5.07 1xrkA1 ASN 85 HB2 0.00 0.02 0.16 -0.04 2.88 3.02 1xrkA1 ASN 85 HB3 0.02 -0.08 0.09 -0.04 2.79 2.78 1xrkA1 ASN 85 HD21 0.00 0.04 -0.01 -0.04 7.03 7.02 1xrkA1 ASN 85 HD22 -0.00 0.00 0.00 -0.04 7.74 7.70 1xrkA1 PHE 86 H 0.21 0.28 -0.15 -0.55 8.34 8.13 1xrkA1 PHE 86 HA -0.00 0.10 0.02 -0.75 4.62 3.98 1xrkA1 PHE 86 HB2 0.03 0.10 -0.29 -0.04 3.15 2.95 1xrkA1 PHE 86 HB3 0.02 -0.07 -0.02 -0.04 3.06 2.96 1xrkA1 PHE 86 HD2 0.02 -0.04 -0.37 -0.04 7.28 6.85 1xrkA1 PHE 86 HE2 0.00 -0.01 -0.17 -0.04 7.38 7.16 1xrkA1 PHE 86 HZ -0.01 0.03 -0.13 -0.04 7.32 7.16 1xrkA1 ARG 87 H 0.14 -0.02 -0.18 -0.55 8.46 7.85 1xrkA1 ARG 87 HA 0.02 0.16 0.36 -0.75 4.34 4.12 1xrkA1 ASP 88 H 0.00 -0.04 -0.25 -0.55 8.40 7.56 1xrkA1 ASP 88 HA -0.03 0.17 0.45 -0.75 4.63 4.47 1xrkA1 ASP 88 HB2 -0.01 -0.04 -0.00 -0.04 2.71 2.63 1xrkA1 ASP 88 HB3 -0.01 -0.00 0.00 -0.04 2.70 2.64 1xrkA1 ALA 89 H -0.06 0.46 -0.08 -0.55 8.40 8.18 1xrkA1 ALA 89 HA -0.05 -0.09 0.39 -0.75 4.34 3.84 1xrkA1 ALA 89 HB3 -0.07 -0.03 -0.01 -0.04 1.41 1.26 1xrkA1 SER 90 H -0.06 -0.00 0.21 -0.55 8.46 8.06 1xrkA1 SER 90 HA -0.08 0.18 0.70 -0.75 4.49 4.53 1xrkA1 SER 90 HB2 -0.06 -0.07 0.06 -0.04 3.95 3.85 1xrkA1 SER 90 HB3 -0.06 -0.01 0.07 -0.04 3.93 3.88 1xrkA1 GLY 91 H -0.08 -0.11 -0.02 -0.55 8.43 7.68 1xrkA1 GLY 91 HA2 -0.12 0.08 0.47 -0.51 4.01 3.93 1xrkA1 GLY 91 HA3 -0.09 -0.02 0.33 -0.51 4.01 3.71 1xrkA1 PRO 92 HA -0.25 0.26 0.43 -0.51 4.44 4.37 1xrkA1 PRO 92 HB2 -0.09 -0.03 -0.00 -0.04 2.28 2.12 1xrkA1 PRO 92 HB3 -0.58 0.08 0.15 -0.04 2.02 1.64 1xrkA1 PRO 92 HG2 -0.39 0.02 0.09 -0.04 2.03 1.71 1xrkA1 PRO 92 HG3 -0.69 -0.06 0.01 -0.04 2.03 1.25 1xrkA1 PRO 92 HD2 -0.12 0.06 0.20 -0.04 3.68 3.79 1xrkA1 PRO 92 HD3 -0.20 0.08 0.17 -0.04 3.65 3.66 1xrkA1 ALA 93 H -0.10 0.46 0.35 -0.55 8.40 8.56 1xrkA1 ALA 93 HA -0.01 0.13 0.57 -0.75 4.34 4.27 1xrkA1 ALA 93 HB3 -0.08 -0.01 -0.24 -0.04 1.41 1.04 1xrkA1 MET 94 H 0.12 0.61 0.25 -0.55 8.47 8.90 1xrkA1 MET 94 HA 0.33 0.20 1.02 -0.75 4.52 5.31 1xrkA1 MET 94 HB2 0.17 0.05 0.05 -0.04 2.15 2.38 1xrkA1 MET 94 HB3 0.11 -0.06 -0.16 -0.04 2.03 1.88 1xrkA1 MET 94 HG2 -0.02 0.15 -0.09 -0.04 2.63 2.63 1xrkA1 MET 94 HG3 -0.01 0.04 -0.19 -0.04 2.56 2.35 1xrkA1 MET 94 HE3 -0.52 -0.00 -0.11 -0.04 2.10 1.43 1xrkA1 THR 95 H 0.09 0.54 0.34 -0.55 8.28 8.70 1xrkA1 THR 95 HA 0.06 0.04 0.76 -0.75 4.39 4.49 1xrkA1 THR 95 HB -0.09 -0.04 0.21 -0.04 4.32 4.37 1xrkA1 THR 95 HG23 -0.66 0.02 0.04 -0.04 1.22 0.59 1xrkA1 GLU 96 H 0.03 0.05 0.19 -0.55 8.60 8.32 1xrkA1 GLU 96 HA -0.10 0.12 0.66 -0.75 4.29 4.22 1xrkA1 GLU 96 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.07 1xrkA1 GLU 96 HB3 -0.14 0.03 0.13 -0.04 1.99 1.98 1xrkA1 GLU 96 HG2 0.02 0.03 0.08 -0.04 2.34 2.42 1xrkA1 GLU 96 HG3 0.06 0.01 0.09 -0.04 2.34 2.46 1xrkA1 ILE 97 H -0.42 0.09 0.12 -0.55 8.25 7.49 1xrkA1 ILE 97 HA 0.09 0.22 0.53 -0.75 4.18 4.26 1xrkA1 ILE 97 HB -0.18 -0.03 0.09 -0.04 1.89 1.73 1xrkA1 ILE 97 HG12 0.29 0.02 -0.16 -0.04 1.49 1.60 1xrkA1 ILE 97 HG13 -0.34 0.02 -0.03 -0.04 1.21 0.83 1xrkA1 ILE 97 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.60 1xrkA1 ILE 97 HD13 -0.02 0.00 -0.15 -0.04 0.88 0.67 1xrkA1 VAL 98 H 0.02 0.78 0.40 -0.55 8.24 8.89 1xrkA1 VAL 98 HA -0.05 0.12 0.87 -0.75 4.13 4.32 1xrkA1 VAL 98 HB -0.02 0.05 -0.09 -0.04 2.12 2.02 1xrkA1 VAL 98 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.80 1xrkA1 VAL 98 HG23 -0.05 0.01 -0.04 -0.04 0.95 0.83 1xrkA1 GLU 99 H -0.07 0.17 0.11 -0.55 8.60 8.27 1xrkA1 GLU 99 HA -0.12 0.08 0.81 -0.75 4.29 4.31 1xrkA1 GLU 99 HB2 -0.07 -0.02 0.19 -0.04 2.09 2.15 1xrkA1 GLU 99 HB3 -0.08 0.08 0.01 -0.04 1.99 1.96 1xrkA1 GLU 99 HG2 -0.04 -0.01 -0.03 -0.04 2.34 2.21 1xrkA1 GLU 99 HG3 -0.05 -0.04 -0.04 -0.04 2.34 2.17 1xrkA1 GLN 100 H -0.35 0.55 0.28 -0.55 8.47 8.41 1xrkA1 GLN 100 HA -0.43 0.13 0.67 -0.75 4.36 3.98 1xrkA1 GLN 100 HB2 -1.64 0.09 0.12 -0.04 2.15 0.69 1xrkA1 GLN 100 HB3 -2.25 -0.05 0.12 -0.04 2.02 -0.21 1xrkA1 GLN 100 HG2 -0.31 0.01 -0.07 -0.04 2.40 1.99 1xrkA1 GLN 100 HG3 -0.32 -0.01 -0.02 -0.04 2.39 2.01 1xrkA1 GLN 100 HE21 0.07 -0.00 -0.04 -0.04 6.97 6.95 1xrkA1 GLN 100 HE22 0.08 0.01 -0.06 -0.04 7.69 7.68 1xrkA1 PRO 101 HA -0.10 0.10 0.42 -0.51 4.44 4.35 1xrkA1 PRO 101 HB2 0.15 0.01 0.04 -0.04 2.28 2.45 1xrkA1 PRO 101 HB3 0.03 0.04 0.10 -0.04 2.02 2.14 1xrkA1 PRO 101 HG2 0.06 0.04 0.09 -0.04 2.03 2.18 1xrkA1 PRO 101 HG3 -0.04 0.06 0.09 -0.04 2.03 2.10 1xrkA1 PRO 101 HD2 -0.57 0.07 0.21 -0.04 3.68 3.35 1xrkA1 PRO 101 HD3 -0.27 0.16 0.22 -0.04 3.65 3.73 1xrkA1 TRP 102 H -0.54 0.06 -0.25 -0.55 7.97 6.70 1xrkA1 TRP 102 HA 0.03 0.16 0.57 -0.75 4.62 4.63 1xrkA1 TRP 102 HB2 -0.01 0.01 0.07 -0.04 3.23 3.27 1xrkA1 TRP 102 HB3 -0.02 -0.02 0.01 -0.04 3.23 3.16 1xrkA1 TRP 102 HD1 -0.02 0.00 -0.39 -0.04 7.22 6.77 1xrkA1 TRP 102 HE1 0.22 -0.01 -0.18 -0.04 10.20 10.18 1xrkA1 TRP 102 HE3 -0.01 -0.02 0.00 -0.04 7.59 7.53 1xrkA1 TRP 102 HZ2 0.22 0.01 -0.07 -0.04 7.44 7.56 1xrkA1 TRP 102 HZ3 0.02 0.01 0.01 -0.04 7.13 7.13 1xrkA1 TRP 102 HH2 0.09 0.01 -0.02 -0.04 7.19 7.23 1xrkA1 GLY 103 H -0.51 0.33 -0.35 -0.55 8.43 7.36 1xrkA1 GLY 103 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1xrkA1 GLY 103 HA3 0.12 0.15 0.58 -0.51 4.01 4.35 1xrkA1 ARG 104 H 0.05 0.19 0.22 -0.55 8.46 8.37 1xrkA1 ARG 104 HA -0.06 0.26 0.85 -0.75 4.34 4.64 1xrkA1 ARG 104 HB2 0.00 0.03 0.10 -0.04 1.90 1.99 1xrkA1 ARG 104 HB3 0.05 -0.07 0.23 -0.04 1.80 1.98 1xrkA1 ARG 104 HG2 0.04 -0.06 -0.16 -0.04 1.67 1.44 1xrkA1 ARG 104 HG3 -0.01 0.06 -0.19 -0.04 1.67 1.49 1xrkA1 ARG 104 HD2 -0.00 0.00 -0.08 -0.04 3.22 3.10 1xrkA1 ARG 104 HD3 -0.00 0.04 -0.04 -0.04 3.22 3.18 1xrkA1 GLU 105 H 0.01 0.61 0.45 -0.55 8.60 9.13 1xrkA1 GLU 105 HA 0.05 0.19 1.01 -0.75 4.29 4.79 1xrkA1 GLU 105 HB2 0.07 0.10 -0.09 -0.04 2.09 2.13 1xrkA1 GLU 105 HB3 0.15 -0.05 -0.35 -0.04 1.99 1.70 1xrkA1 GLU 105 HG2 0.14 0.03 -0.16 -0.04 2.34 2.31 1xrkA1 GLU 105 HG3 0.15 -0.03 -0.12 -0.04 2.34 2.31 1xrkA1 PHE 106 H -0.14 0.47 0.37 -0.55 8.34 8.49 1xrkA1 PHE 106 HA 0.02 0.25 0.69 -0.75 4.62 4.83 1xrkA1 PHE 106 HB2 0.14 0.23 -0.06 -0.04 3.15 3.42 1xrkA1 PHE 106 HB3 0.07 -0.12 -0.23 -0.04 3.06 2.74 1xrkA1 PHE 106 HD2 0.18 -0.01 -0.26 -0.04 7.28 7.15 1xrkA1 PHE 106 HE2 0.14 -0.01 -0.13 -0.04 7.38 7.33 1xrkA1 PHE 106 HZ -0.36 0.02 -0.17 -0.04 7.32 6.77 1xrkA1 ALA 107 H 0.10 0.17 0.18 -0.55 8.40 8.30 1xrkA1 ALA 107 HA -0.23 0.26 0.98 -0.75 4.34 4.59 1xrkA1 ALA 107 HB3 -0.55 -0.00 -0.05 -0.04 1.41 0.76 1xrkA1 LEU 108 H 0.13 0.74 0.31 -0.55 8.37 9.01 1xrkA1 LEU 108 HA 0.27 0.26 1.10 -0.75 4.35 5.23 1xrkA1 LEU 108 HB2 0.49 -0.04 -0.12 -0.04 1.64 1.93 1xrkA1 LEU 108 HB3 0.45 -0.01 0.08 -0.04 1.64 2.13 1xrkA1 LEU 108 HG 0.05 0.19 -0.11 -0.04 1.64 1.73 1xrkA1 LEU 108 HD13 -0.25 -0.01 -0.16 -0.04 0.93 0.46 1xrkA1 LEU 108 HD23 -0.08 -0.04 -0.42 -0.04 0.89 0.31 1xrkA1 ARG 109 H 0.18 0.76 0.35 -0.55 8.46 9.20 1xrkA1 ARG 109 HA 0.06 0.39 1.02 -0.75 4.34 5.06 1xrkA1 ARG 109 HB2 0.05 -0.06 0.00 -0.04 1.90 1.85 1xrkA1 ARG 109 HB3 -0.18 -0.05 0.18 -0.04 1.80 1.71 1xrkA1 ARG 109 HG2 -0.15 0.11 -0.21 -0.04 1.67 1.38 1xrkA1 ARG 109 HG3 -0.05 0.09 -0.15 -0.04 1.67 1.52 1xrkA1 ARG 109 HD2 -0.16 -0.03 -0.07 -0.04 3.22 2.93 1xrkA1 ARG 109 HD3 -0.30 -0.05 -0.06 -0.04 3.22 2.77 1xrkA1 ASP 110 H -0.02 0.43 0.17 -0.55 8.40 8.43 1xrkA1 ASP 110 HA -0.78 0.18 0.60 -0.75 4.63 3.87 1xrkA1 ASP 110 HB2 -0.54 0.02 0.14 -0.04 2.71 2.29 1xrkA1 ASP 110 HB3 0.04 0.07 0.01 -0.04 2.70 2.77 1xrkA1 PRO 111 HA -0.28 0.24 0.42 -0.51 4.44 4.31 1xrkA1 PRO 111 HB2 -0.19 -0.03 -0.08 -0.04 2.28 1.94 1xrkA1 PRO 111 HB3 -0.26 0.07 0.11 -0.04 2.02 1.90 1xrkA1 PRO 111 HG2 -0.29 0.03 0.01 -0.04 2.03 1.73 1xrkA1 PRO 111 HG3 -0.63 0.09 0.09 -0.04 2.03 1.54 1xrkA1 PRO 111 HD2 -0.67 0.03 0.20 -0.04 3.68 3.20 1xrkA1 PRO 111 HD3 -2.42 0.18 0.20 -0.04 3.65 1.57 1xrkA1 ALA 112 H -0.13 0.04 -0.28 -0.55 8.40 7.49 1xrkA1 ALA 112 HA -0.05 0.09 0.68 -0.75 4.34 4.30 1xrkA1 ALA 112 HB3 -0.00 -0.03 0.12 -0.04 1.41 1.47 1xrkA1 GLY 113 H -0.09 0.31 -0.38 -0.55 8.43 7.73 1xrkA1 GLY 113 HA2 -0.06 0.12 0.16 -0.51 4.01 3.71 1xrkA1 GLY 113 HA3 -0.03 0.10 0.54 -0.51 4.01 4.11 1xrkA1 ASN 114 H 0.02 -0.14 -0.10 -0.55 8.53 7.76 1xrkA1 ASN 114 HA 0.04 0.39 0.55 -0.75 4.76 4.99 1xrkA1 ASN 114 HB2 0.14 -0.13 0.04 -0.04 2.88 2.89 1xrkA1 ASN 114 HB3 0.06 0.05 -0.06 -0.04 2.79 2.80 1xrkA1 ASN 114 HD21 0.03 0.53 0.12 -0.04 7.03 7.67 1xrkA1 ASN 114 HD22 0.09 -0.18 0.02 -0.04 7.74 7.63 1xrkA1 CYS 115 H 0.05 0.60 0.36 -0.55 8.50 8.97 1xrkA1 CYS 115 HA 0.07 0.23 0.95 -0.75 4.58 5.08 1xrkA1 CYS 115 HB2 0.09 0.13 0.04 -0.04 2.97 3.19 1xrkA1 CYS 115 HB3 0.08 -0.06 0.21 -0.04 2.97 3.15 1xrkA1 VAL 116 H 0.08 0.84 0.32 -0.55 8.24 8.92 1xrkA1 VAL 116 HA -0.17 0.19 1.05 -0.75 4.13 4.46 1xrkA1 VAL 116 HB 0.42 -0.00 0.06 -0.04 2.12 2.56 1xrkA1 VAL 116 HG13 -0.33 -0.01 -0.23 -0.04 0.97 0.36 1xrkA1 VAL 116 HG23 0.19 -0.01 -0.24 -0.04 0.95 0.86 1xrkA1 HIS 117 H -0.60 0.68 0.45 -0.55 8.41 8.39 1xrkA1 HIS 117 HA -0.38 0.20 0.96 -0.75 4.63 4.65 1xrkA1 HIS 117 HB2 -2.54 -0.05 0.17 -0.04 3.26 0.81 1xrkA1 HIS 117 HB3 -0.77 0.01 -0.05 -0.04 3.20 2.35 1xrkA1 HIS 117 HD2 -1.03 0.14 -0.08 -0.04 6.97 5.95 1xrkA1 HIS 117 HE1 0.02 -0.01 -0.10 -0.04 7.75 7.62 1xrkA1 PHE 118 H -0.29 0.78 0.40 -0.55 8.34 8.67 1xrkA1 PHE 118 HA -0.19 0.29 0.96 -0.75 4.62 4.93 1xrkA1 PHE 118 HB2 -1.60 -0.04 0.15 -0.04 3.15 1.62 1xrkA1 PHE 118 HB3 -0.42 -0.05 -0.04 -0.04 3.06 2.51 1xrkA1 PHE 118 HD2 -0.06 0.03 -0.15 -0.04 7.28 7.06 1xrkA1 PHE 118 HE2 0.47 0.02 -0.14 -0.04 7.38 7.68 1xrkA1 PHE 118 HZ 0.78 -0.01 -0.16 -0.04 7.32 7.90 1xrkA1 VAL 119 H -0.09 0.73 0.39 -0.55 8.24 8.72 1xrkA1 VAL 119 HA 0.03 0.24 0.94 -0.75 4.13 4.58 1xrkA1 VAL 119 HB 0.03 -0.05 -0.21 -0.04 2.12 1.85 1xrkA1 VAL 119 HG13 -0.95 0.01 -0.12 -0.04 0.97 -0.13 1xrkA1 VAL 119 HG23 -0.00 0.05 -0.16 -0.04 0.95 0.80 1xrkA1 ALA 120 H 0.12 0.69 0.42 -0.55 8.40 9.09 1xrkA1 ALA 120 HA 0.19 0.09 0.69 -0.75 4.34 4.57 1xrkA1 ALA 120 HB3 0.12 -0.04 0.19 -0.04 1.41 1.64 1xrkA1 GLU 121 H 0.23 0.45 0.30 -0.55 8.60 9.03 1xrkA1 GLU 121 HA 0.28 0.23 0.58 -0.75 4.29 4.63 1xrkA1 GLU 121 HB2 -0.05 0.05 0.03 -0.04 2.09 2.08 1xrkA1 GLU 121 HB3 0.33 -0.02 -0.07 -0.04 1.99 2.19 1xrkA1 GLU 121 HG2 0.16 -0.09 -0.70 -0.04 2.34 1.67 1xrkA1 GLU 121 HG3 0.10 -0.06 0.06 -0.04 2.34 2.39