============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 4 1.000 60.199 73.379 127.254 -99.200 -91.000 HIS 6 0.900 69.015 73.266 121.376 -99.200 -91.000 HIS 12 0.900 54.255 63.899 110.459 -99.200 -91.000 TYR 16 0.840 43.054 69.806 118.049 -99.200 -91.000 PHE 21 1.000 42.085 83.538 133.999 -99.200 -91.000 PHE 26 1.000 38.152 72.059 142.030 -99.200 -91.000 HIS 28 0.900 32.148 65.472 133.467 -99.200 -91.000 TYR 29 0.840 37.195 66.558 142.931 -99.200 -91.000 PHE 30 1.000 32.486 65.824 145.038 -99.200 -91.000 PHE 52 1.000 51.790 48.102 153.783 -99.200 -91.000 PHE 55 1.000 53.299 45.536 160.872 -99.200 -91.000 TYR 56 0.840 45.394 43.638 161.418 -99.200 -91.000 TYR 59 0.840 50.785 45.471 166.479 -99.200 -91.000 TRP 61 1.040 51.110 34.361 166.891 -99.200 -91.000 TRP6 61 1.020 53.421 34.288 167.372 -99.200 -91.000 PHE 66 1.000 56.249 41.324 175.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l0nG1 GLY 1 HA2 0.01 -0.05 0.13 -0.51 4.01 3.59 1l0nG1 GLY 1 HA3 -0.00 -0.03 0.20 -0.51 4.01 3.66 1l0nG1 ARG 2 H 0.00 0.10 0.03 -0.55 8.46 8.03 1l0nG1 ARG 2 HA 0.00 0.03 0.31 -0.75 4.34 3.93 1l0nG1 ARG 2 HB2 -0.02 0.18 0.09 -0.04 1.90 2.11 1l0nG1 ARG 2 HB3 -0.03 0.00 0.02 -0.04 1.80 1.75 1l0nG1 ARG 2 HG2 -0.01 -0.07 -0.07 -0.04 1.67 1.47 1l0nG1 ARG 2 HG3 -0.01 0.06 -0.22 -0.04 1.67 1.46 1l0nG1 ARG 2 HD2 -0.02 0.03 0.03 -0.04 3.22 3.22 1l0nG1 ARG 2 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.13 1l0nG1 GLN 3 H 0.04 0.23 -0.10 -0.55 8.47 8.10 1l0nG1 GLN 3 HA 0.12 0.02 0.28 -0.75 4.36 4.03 1l0nG1 GLN 3 HB2 0.17 0.18 -0.36 -0.04 2.15 2.10 1l0nG1 GLN 3 HB3 0.15 -0.15 0.10 -0.04 2.02 2.08 1l0nG1 GLN 3 HG2 0.09 0.03 -0.05 -0.04 2.40 2.43 1l0nG1 GLN 3 HG3 0.07 -0.09 -0.30 -0.04 2.39 2.02 1l0nG1 GLN 3 HE21 0.04 0.01 -0.08 -0.04 6.97 6.91 1l0nG1 GLN 3 HE22 0.03 -0.06 -0.13 -0.04 7.69 7.49 1l0nG1 PHE 4 H 0.18 0.33 0.15 -0.55 8.34 8.45 1l0nG1 PHE 4 HA -0.01 0.11 0.85 -0.75 4.62 4.82 1l0nG1 PHE 4 HB2 -0.01 -0.03 0.05 -0.04 3.15 3.13 1l0nG1 PHE 4 HB3 -0.03 0.02 -0.02 -0.04 3.06 3.00 1l0nG1 PHE 4 HD2 -0.01 -0.03 -0.09 -0.04 7.28 7.11 1l0nG1 PHE 4 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.32 1l0nG1 PHE 4 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27 1l0nG1 GLY 5 H -0.01 0.09 0.18 -0.55 8.43 8.14 1l0nG1 GLY 5 HA2 -0.04 0.04 0.39 -0.51 4.01 3.89 1l0nG1 GLY 5 HA3 -0.13 0.26 0.95 -0.51 4.01 4.58 1l0nG1 HIS 6 H 0.01 0.09 -0.20 -0.55 8.41 7.76 1l0nG1 HIS 6 HA -0.01 0.20 0.69 -0.75 4.63 4.76 1l0nG1 HIS 6 HB2 -0.01 0.11 -0.07 -0.04 3.26 3.25 1l0nG1 HIS 6 HB3 -0.01 0.02 0.14 -0.04 3.20 3.31 1l0nG1 HIS 6 HD2 -0.00 0.01 0.02 -0.04 6.97 6.96 1l0nG1 HIS 6 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 1l0nG1 LEU 7 H -0.03 -0.13 -0.01 -0.55 8.37 7.65 1l0nG1 LEU 7 HA -0.03 0.20 0.58 -0.75 4.35 4.34 1l0nG1 LEU 7 HB2 -0.11 -0.11 0.19 -0.04 1.64 1.57 1l0nG1 LEU 7 HB3 -0.10 0.04 0.04 -0.04 1.64 1.57 1l0nG1 LEU 7 HG -0.17 -0.25 0.05 -0.04 1.64 1.23 1l0nG1 LEU 7 HD13 -0.53 0.01 0.08 -0.04 0.93 0.45 1l0nG1 LEU 7 HD23 -0.13 0.09 -0.08 -0.04 0.89 0.73 1l0nG1 THR 8 H -0.04 0.12 0.09 -0.55 8.28 7.90 1l0nG1 THR 8 HA -0.01 0.21 0.53 -0.75 4.39 4.36 1l0nG1 THR 8 HB -0.03 0.09 -0.26 -0.04 4.32 4.08 1l0nG1 THR 8 HG23 -0.03 -0.01 -0.28 -0.04 1.22 0.86 1l0nG1 ARG 9 H -0.02 0.19 0.11 -0.55 8.46 8.19 1l0nG1 ARG 9 HA -0.03 0.12 0.71 -0.75 4.34 4.39 1l0nG1 ARG 9 HB2 -0.01 0.03 0.01 -0.04 1.90 1.88 1l0nG1 ARG 9 HB3 -0.02 -0.01 0.16 -0.04 1.80 1.89 1l0nG1 ARG 9 HG2 -0.03 -0.03 -0.29 -0.04 1.67 1.28 1l0nG1 ARG 9 HG3 -0.03 0.02 -0.10 -0.04 1.67 1.51 1l0nG1 ARG 9 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1l0nG1 ARG 9 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.13 1l0nG1 VAL 10 H -0.04 0.26 0.18 -0.55 8.24 8.09 1l0nG1 VAL 10 HA -0.04 0.22 0.99 -0.75 4.13 4.55 1l0nG1 VAL 10 HB -0.04 -0.02 0.00 -0.04 2.12 2.03 1l0nG1 VAL 10 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 1l0nG1 VAL 10 HG23 -0.03 0.01 -0.26 -0.04 0.95 0.62 1l0nG1 ARG 11 H -0.08 0.25 0.11 -0.55 8.46 8.18 1l0nG1 ARG 11 HA -0.26 0.15 1.04 -0.75 4.34 4.52 1l0nG1 ARG 11 HB2 -0.22 0.02 0.02 -0.04 1.90 1.69 1l0nG1 ARG 11 HB3 -1.17 0.02 -0.06 -0.04 1.80 0.55 1l0nG1 ARG 11 HG2 -0.20 0.10 -0.17 -0.04 1.67 1.36 1l0nG1 ARG 11 HG3 -0.12 -0.05 -0.38 -0.04 1.67 1.08 1l0nG1 ARG 11 HD2 -0.07 0.00 -0.08 -0.04 3.22 3.04 1l0nG1 ARG 11 HD3 -0.06 0.01 -0.06 -0.04 3.22 3.06 1l0nG1 HIS 12 H -0.25 0.13 0.12 -0.55 8.41 7.87 1l0nG1 HIS 12 HA -0.01 -0.00 0.32 -0.75 4.63 4.19 1l0nG1 HIS 12 HB2 -0.00 0.13 0.29 -0.04 3.26 3.65 1l0nG1 HIS 12 HB3 -0.00 -0.02 0.13 -0.04 3.20 3.26 1l0nG1 HIS 12 HD2 -0.00 0.10 -0.15 -0.04 6.97 6.87 1l0nG1 HIS 12 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 1l0nG1 VAL 13 H -0.01 0.18 -0.09 -0.55 8.24 7.78 1l0nG1 VAL 13 HA 0.02 0.18 0.89 -0.75 4.13 4.48 1l0nG1 VAL 13 HB -0.02 -0.07 -0.02 -0.04 2.12 1.98 1l0nG1 VAL 13 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.76 1l0nG1 VAL 13 HG23 0.01 0.02 -0.31 -0.04 0.95 0.63 1l0nG1 ILE 14 H -0.02 0.16 0.08 -0.55 8.25 7.92 1l0nG1 ILE 14 HA -0.14 0.14 0.71 -0.75 4.18 4.14 1l0nG1 ILE 14 HB -0.15 0.01 0.05 -0.04 1.89 1.75 1l0nG1 ILE 14 HG12 -0.06 0.03 -0.11 -0.04 1.49 1.31 1l0nG1 ILE 14 HG13 -0.01 -0.06 -0.12 -0.04 1.21 0.98 1l0nG1 ILE 14 HG23 -0.54 0.00 -0.05 -0.04 0.93 0.30 1l0nG1 ILE 14 HD13 0.03 0.01 -0.03 -0.04 0.88 0.85 1l0nG1 THR 15 H -0.27 0.19 0.08 -0.55 8.28 7.73 1l0nG1 THR 15 HA -0.11 0.17 0.82 -0.75 4.39 4.51 1l0nG1 THR 15 HB -0.08 -0.04 0.10 -0.04 4.32 4.27 1l0nG1 THR 15 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.98 1l0nG1 TYR 16 H 0.09 0.16 0.06 -0.55 8.29 8.05 1l0nG1 TYR 16 HA 0.01 0.11 0.71 -0.75 4.56 4.63 1l0nG1 TYR 16 HB2 0.01 0.00 0.07 -0.04 3.06 3.11 1l0nG1 TYR 16 HB3 0.01 0.05 0.06 -0.04 2.98 3.06 1l0nG1 TYR 16 HD2 0.01 0.03 -0.00 -0.04 7.15 7.15 1l0nG1 TYR 16 HE2 0.01 0.02 -0.05 -0.04 6.85 6.80 1l0nG1 SER 17 H 0.09 0.22 0.23 -0.55 8.46 8.46 1l0nG1 SER 17 HA 0.06 0.19 0.77 -0.75 4.49 4.76 1l0nG1 SER 17 HB2 0.03 -0.02 -0.04 -0.04 3.95 3.87 1l0nG1 SER 17 HB3 0.03 0.01 -0.04 -0.04 3.93 3.89 1l0nG1 LEU 18 H 0.04 0.33 0.14 -0.55 8.37 8.33 1l0nG1 LEU 18 HA 0.04 0.12 0.86 -0.75 4.35 4.61 1l0nG1 LEU 18 HB2 0.04 0.02 -0.21 -0.04 1.64 1.44 1l0nG1 LEU 18 HB3 0.03 0.00 -0.04 -0.04 1.64 1.59 1l0nG1 LEU 18 HG 0.03 0.10 -0.19 -0.04 1.64 1.54 1l0nG1 LEU 18 HD13 0.03 -0.04 0.08 -0.04 0.93 0.96 1l0nG1 LEU 18 HD23 0.02 0.01 -0.07 -0.04 0.89 0.82 1l0nG1 SER 19 H 0.04 0.13 0.11 -0.55 8.46 8.19 1l0nG1 SER 19 HA 0.06 0.15 0.44 -0.75 4.49 4.39 1l0nG1 SER 19 HB2 0.05 0.07 0.11 -0.04 3.95 4.13 1l0nG1 SER 19 HB3 0.06 0.01 0.12 -0.04 3.93 4.09 1l0nG1 PRO 20 HA -0.02 0.12 0.41 -0.51 4.44 4.44 1l0nG1 PRO 20 HB2 -0.14 0.05 -0.02 -0.04 2.28 2.13 1l0nG1 PRO 20 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 1l0nG1 PRO 20 HG2 0.35 -0.01 0.07 -0.04 2.03 2.40 1l0nG1 PRO 20 HG3 0.11 0.08 0.08 -0.04 2.03 2.25 1l0nG1 PRO 20 HD2 0.11 0.05 0.25 -0.04 3.68 4.05 1l0nG1 PRO 20 HD3 0.05 0.20 0.20 -0.04 3.65 4.05 1l0nG1 PHE 21 H 0.32 0.06 -0.41 -0.55 8.34 7.76 1l0nG1 PHE 21 HA -0.01 0.19 0.62 -0.75 4.62 4.67 1l0nG1 PHE 21 HB2 -0.00 -0.04 -0.00 -0.04 3.15 3.07 1l0nG1 PHE 21 HB3 -0.00 0.03 0.12 -0.04 3.06 3.17 1l0nG1 PHE 21 HD2 -0.00 -0.04 0.01 -0.04 7.28 7.20 1l0nG1 PHE 21 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1l0nG1 PHE 21 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1l0nG1 GLU 22 H 0.08 0.42 -0.46 -0.55 8.60 8.10 1l0nG1 GLU 22 HA 0.06 0.22 0.89 -0.75 4.29 4.70 1l0nG1 GLU 22 HB2 0.05 -0.01 0.04 -0.04 2.09 2.13 1l0nG1 GLU 22 HB3 0.04 -0.02 0.17 -0.04 1.99 2.14 1l0nG1 GLU 22 HG2 0.05 0.09 0.04 -0.04 2.34 2.47 1l0nG1 GLU 22 HG3 0.08 -0.08 -0.32 -0.04 2.34 1.97 1l0nG1 GLN 23 H 0.00 0.32 -0.12 -0.55 8.47 8.12 1l0nG1 GLN 23 HA 0.00 0.14 0.73 -0.75 4.36 4.48 1l0nG1 GLN 23 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.16 1l0nG1 GLN 23 HB3 0.01 0.04 -0.15 -0.04 2.02 1.88 1l0nG1 GLN 23 HG2 0.00 0.06 -0.15 -0.04 2.40 2.26 1l0nG1 GLN 23 HG3 -0.03 0.04 -0.21 -0.04 2.39 2.15 1l0nG1 GLN 23 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 1l0nG1 GLN 23 HE22 -0.02 0.08 -0.09 -0.04 7.69 7.62 1l0nG1 ARG 24 H -0.01 0.12 0.12 -0.55 8.46 8.12 1l0nG1 ARG 24 HA -0.03 0.23 0.94 -0.75 4.34 4.73 1l0nG1 ARG 24 HB2 0.03 -0.10 -0.09 -0.04 1.90 1.70 1l0nG1 ARG 24 HB3 0.01 0.07 -0.01 -0.04 1.80 1.83 1l0nG1 ARG 24 HG2 -0.01 -0.01 0.10 -0.04 1.67 1.71 1l0nG1 ARG 24 HG3 -0.01 -0.03 -0.04 -0.04 1.67 1.55 1l0nG1 ARG 24 HD2 -0.07 -0.08 0.02 -0.04 3.22 3.05 1l0nG1 ARG 24 HD3 0.00 0.06 -0.06 -0.04 3.22 3.17 1l0nG1 ALA 25 H -0.09 0.17 0.16 -0.55 8.40 8.08 1l0nG1 ALA 25 HA -0.25 0.13 0.53 -0.75 4.34 4.01 1l0nG1 ALA 25 HB3 -0.46 0.01 0.09 -0.04 1.41 1.01 1l0nG1 PHE 26 H 0.03 -0.02 -0.26 -0.55 8.34 7.54 1l0nG1 PHE 26 HA 0.05 0.28 0.89 -0.75 4.62 5.08 1l0nG1 PHE 26 HB2 -0.05 -0.05 0.20 -0.04 3.15 3.21 1l0nG1 PHE 26 HB3 -0.12 -0.01 0.18 -0.04 3.06 3.06 1l0nG1 PHE 26 HD2 -0.31 -0.02 -0.00 -0.04 7.28 6.91 1l0nG1 PHE 26 HE2 -0.17 0.01 -0.02 -0.04 7.38 7.16 1l0nG1 PHE 26 HZ -0.11 0.01 -0.02 -0.04 7.32 7.15 1l0nG1 PRO 27 HA -0.03 0.07 0.42 -0.51 4.44 4.39 1l0nG1 PRO 27 HB2 0.11 0.03 -0.02 -0.04 2.28 2.36 1l0nG1 PRO 27 HB3 -0.06 0.01 0.14 -0.04 2.02 2.06 1l0nG1 PRO 27 HG2 0.04 0.07 -0.01 -0.04 2.03 2.09 1l0nG1 PRO 27 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 1l0nG1 PRO 27 HD2 0.07 0.14 -0.12 -0.04 3.68 3.72 1l0nG1 PRO 27 HD3 -0.03 0.20 -0.64 -0.04 3.65 3.14 1l0nG1 HIS 28 H -0.56 0.16 0.10 -0.55 8.41 7.55 1l0nG1 HIS 28 HA 0.10 0.01 0.30 -0.75 4.63 4.30 1l0nG1 HIS 28 HB2 0.03 0.06 0.21 -0.04 3.26 3.53 1l0nG1 HIS 28 HB3 0.05 -0.14 0.22 -0.04 3.20 3.29 1l0nG1 HIS 28 HD2 0.04 0.01 0.07 -0.04 6.97 7.04 1l0nG1 HIS 28 HE1 0.02 0.05 0.04 -0.04 7.75 7.82 1l0nG1 TYR 29 H 0.26 0.27 0.28 -0.55 8.29 8.55 1l0nG1 TYR 29 HA -0.00 0.07 0.29 -0.75 4.56 4.16 1l0nG1 TYR 29 HB2 0.10 0.15 0.10 -0.04 3.06 3.37 1l0nG1 TYR 29 HB3 -0.09 -0.09 0.12 -0.04 2.98 2.89 1l0nG1 TYR 29 HD2 -0.77 -0.00 -0.07 -0.04 7.15 6.27 1l0nG1 TYR 29 HE2 -0.19 0.01 -0.01 -0.04 6.85 6.62 1l0nG1 PHE 30 H 0.39 0.06 0.03 -0.55 8.34 8.27 1l0nG1 PHE 30 HA -0.03 0.17 0.82 -0.75 4.62 4.83 1l0nG1 PHE 30 HB2 0.07 -0.03 0.10 -0.04 3.15 3.25 1l0nG1 PHE 30 HB3 0.04 0.05 0.06 -0.04 3.06 3.17 1l0nG1 PHE 30 HD2 0.10 -0.02 0.05 -0.04 7.28 7.36 1l0nG1 PHE 30 HE2 0.05 0.03 -0.00 -0.04 7.38 7.41 1l0nG1 PHE 30 HZ 0.03 0.03 -0.01 -0.04 7.32 7.32 1l0nG1 SER 31 H 0.22 -0.07 -0.16 -0.55 8.46 7.90 1l0nG1 SER 31 HA 0.10 0.10 0.28 -0.75 4.49 4.21 1l0nG1 SER 31 HB2 0.18 -0.12 0.17 -0.04 3.95 4.14 1l0nG1 SER 31 HB3 0.12 0.08 0.06 -0.04 3.93 4.15 1l0nG1 LYS 32 H 0.12 0.10 0.05 -0.55 8.42 8.13 1l0nG1 LYS 32 HA -0.03 0.07 0.47 -0.75 4.32 4.07 1l0nG1 LYS 32 HB2 0.03 0.08 0.13 -0.04 1.87 2.06 1l0nG1 LYS 32 HB3 -0.04 0.01 0.01 -0.04 1.79 1.72 1l0nG1 LYS 32 HG2 -0.12 0.03 0.03 -0.04 1.46 1.35 1l0nG1 LYS 32 HG3 -0.29 -0.09 0.06 -0.04 1.46 1.10 1l0nG1 LYS 32 HD2 -0.27 -0.03 0.01 -0.04 1.69 1.36 1l0nG1 LYS 32 HD3 -0.10 0.03 0.00 -0.04 1.68 1.57 1l0nG1 LYS 32 HE2 -0.14 0.02 0.00 -0.04 2.99 2.83 1l0nG1 LYS 32 HE3 -0.37 -0.03 0.01 -0.04 2.99 2.56 1l0nG1 GLY 33 H -0.06 0.27 -0.40 -0.55 8.43 7.69 1l0nG1 GLY 33 HA2 -0.16 -0.05 0.26 -0.51 4.01 3.54 1l0nG1 GLY 33 HA3 -0.33 0.38 0.37 -0.51 4.01 3.93 1l0nG1 ILE 34 H -0.09 0.36 0.01 -0.55 8.25 7.99 1l0nG1 ILE 34 HA -0.08 -0.05 0.55 -0.75 4.18 3.85 1l0nG1 ILE 34 HB -0.02 -0.03 0.14 -0.04 1.89 1.93 1l0nG1 ILE 34 HG12 0.00 0.02 -0.11 -0.04 1.49 1.36 1l0nG1 ILE 34 HG13 -0.01 -0.09 0.08 -0.04 1.21 1.15 1l0nG1 ILE 34 HG23 0.05 0.07 0.14 -0.04 0.93 1.15 1l0nG1 ILE 34 HD13 0.03 -0.00 0.01 -0.04 0.88 0.88 1l0nG1 PRO 35 HA -0.01 -0.01 0.42 -0.51 4.44 4.33 1l0nG1 PRO 35 HB2 -0.03 0.09 0.02 -0.04 2.28 2.32 1l0nG1 PRO 35 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.01 1l0nG1 PRO 35 HG2 -0.01 0.09 0.10 -0.04 2.03 2.17 1l0nG1 PRO 35 HG3 -0.00 -0.05 0.09 -0.04 2.03 2.03 1l0nG1 PRO 35 HD2 -0.03 0.19 -0.43 -0.04 3.68 3.37 1l0nG1 PRO 35 HD3 0.00 0.07 0.12 -0.04 3.65 3.80 1l0nG1 ASN 36 H -0.05 0.53 -0.24 -0.55 8.53 8.23 1l0nG1 ASN 36 HA -0.03 -0.01 0.52 -0.75 4.76 4.49 1l0nG1 ASN 36 HB2 -0.06 0.31 0.22 -0.04 2.88 3.31 1l0nG1 ASN 36 HB3 -0.04 -0.07 -0.00 -0.04 2.79 2.63 1l0nG1 ASN 36 HD21 -0.03 -0.08 -0.03 -0.04 7.03 6.85 1l0nG1 ASN 36 HD22 -0.05 0.11 -0.09 -0.04 7.74 7.67 1l0nG1 VAL 37 H -0.06 0.44 0.01 -0.55 8.24 8.08 1l0nG1 VAL 37 HA -0.03 0.01 0.43 -0.75 4.13 3.78 1l0nG1 VAL 37 HB -0.04 -0.03 0.11 -0.04 2.12 2.12 1l0nG1 VAL 37 HG13 -0.08 0.04 0.09 -0.04 0.97 0.98 1l0nG1 VAL 37 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 1l0nG1 LEU 38 H -0.02 0.53 -0.20 -0.55 8.37 8.12 1l0nG1 LEU 38 HA -0.01 0.00 0.39 -0.75 4.35 3.98 1l0nG1 LEU 38 HB2 -0.01 0.17 0.19 -0.04 1.64 1.95 1l0nG1 LEU 38 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.60 1l0nG1 LEU 38 HG -0.01 0.15 -0.00 -0.04 1.64 1.74 1l0nG1 LEU 38 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1l0nG1 LEU 38 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.82 1l0nG1 ARG 39 H -0.02 0.55 -0.09 -0.55 8.46 8.35 1l0nG1 ARG 39 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 1l0nG1 ARG 39 HB2 -0.01 0.11 0.18 -0.04 1.90 2.13 1l0nG1 ARG 39 HB3 -0.02 0.10 0.17 -0.04 1.80 2.01 1l0nG1 ARG 39 HG2 -0.01 -0.06 0.10 -0.04 1.67 1.66 1l0nG1 ARG 39 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1l0nG1 ARG 39 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 1l0nG1 ARG 39 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1l0nG1 ARG 40 H -0.02 0.59 -0.09 -0.55 8.46 8.38 1l0nG1 ARG 40 HA -0.01 0.03 0.44 -0.75 4.34 4.05 1l0nG1 ARG 40 HB2 -0.02 0.11 0.12 -0.04 1.90 2.08 1l0nG1 ARG 40 HB3 -0.01 -0.05 -0.02 -0.04 1.80 1.68 1l0nG1 ARG 40 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.59 1l0nG1 ARG 40 HG3 -0.02 0.20 0.02 -0.04 1.67 1.83 1l0nG1 ARG 40 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.13 1l0nG1 ARG 40 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1l0nG1 THR 41 H -0.01 0.54 -0.16 -0.55 8.28 8.10 1l0nG1 THR 41 HA -0.01 0.02 0.56 -0.75 4.39 4.20 1l0nG1 THR 41 HB -0.01 -0.06 0.05 -0.04 4.32 4.26 1l0nG1 THR 41 HG23 -0.01 -0.02 0.06 -0.04 1.22 1.21 1l0nG1 ARG 42 H -0.01 0.66 -0.04 -0.55 8.46 8.52 1l0nG1 ARG 42 HA -0.00 -0.05 0.33 -0.75 4.34 3.87 1l0nG1 ARG 42 HB2 -0.00 0.17 0.23 -0.04 1.90 2.25 1l0nG1 ARG 42 HB3 -0.00 -0.04 -0.01 -0.04 1.80 1.71 1l0nG1 ARG 42 HG2 -0.00 -0.07 0.06 -0.04 1.67 1.62 1l0nG1 ARG 42 HG3 -0.01 0.12 0.10 -0.04 1.67 1.84 1l0nG1 ARG 42 HD2 -0.01 0.01 0.03 -0.04 3.22 3.22 1l0nG1 ARG 42 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 1l0nG1 ALA 43 H -0.00 0.51 -0.20 -0.55 8.40 8.16 1l0nG1 ALA 43 HA 0.00 0.00 0.34 -0.75 4.34 3.93 1l0nG1 ALA 43 HB3 -0.00 0.02 0.14 -0.04 1.41 1.53 1l0nG1 CYS 44 H 0.00 0.41 -0.38 -0.55 8.50 7.98 1l0nG1 CYS 44 HA 0.01 0.24 1.00 -0.75 4.58 5.08 1l0nG1 CYS 44 HB2 0.01 -0.07 0.09 -0.04 2.97 2.96 1l0nG1 CYS 44 HB3 0.01 0.05 0.02 -0.04 2.97 3.01 1l0nG1 ILE 45 H 0.01 0.61 0.12 -0.55 8.25 8.44 1l0nG1 ILE 45 HA 0.02 -0.06 0.42 -0.75 4.18 3.80 1l0nG1 ILE 45 HB 0.01 0.01 0.06 -0.04 1.89 1.93 1l0nG1 ILE 45 HG12 0.00 0.15 -0.01 -0.04 1.49 1.59 1l0nG1 ILE 45 HG13 0.00 0.22 0.22 -0.04 1.21 1.61 1l0nG1 ILE 45 HG23 0.01 -0.02 0.05 -0.04 0.93 0.92 1l0nG1 ILE 45 HD13 -0.00 -0.03 0.01 -0.04 0.88 0.81 1l0nG1 LEU 46 H 0.01 0.26 -0.07 -0.55 8.37 8.02 1l0nG1 LEU 46 HA 0.02 0.01 0.30 -0.75 4.35 3.92 1l0nG1 LEU 46 HB2 0.01 0.08 0.03 -0.04 1.64 1.72 1l0nG1 LEU 46 HB3 0.01 0.01 0.12 -0.04 1.64 1.73 1l0nG1 LEU 46 HG 0.01 -0.02 0.08 -0.04 1.64 1.66 1l0nG1 LEU 46 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1l0nG1 LEU 46 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1l0nG1 ARG 47 H 0.02 0.34 -0.66 -0.55 8.46 7.62 1l0nG1 ARG 47 HA 0.02 0.16 1.01 -0.75 4.34 4.78 1l0nG1 ARG 47 HB2 0.02 0.08 0.07 -0.04 1.90 2.03 1l0nG1 ARG 47 HB3 0.01 -0.05 0.08 -0.04 1.80 1.80 1l0nG1 ARG 47 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.55 1l0nG1 ARG 47 HG3 0.01 -0.14 -0.30 -0.04 1.67 1.19 1l0nG1 ARG 47 HD2 0.01 0.05 0.07 -0.04 3.22 3.31 1l0nG1 ARG 47 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 1l0nG1 VAL 48 H 0.05 0.39 0.23 -0.55 8.24 8.36 1l0nG1 VAL 48 HA 0.12 0.13 0.86 -0.75 4.13 4.48 1l0nG1 VAL 48 HB 0.06 -0.07 0.18 -0.04 2.12 2.25 1l0nG1 VAL 48 HG13 0.16 -0.02 -0.08 -0.04 0.97 1.00 1l0nG1 VAL 48 HG23 0.05 0.03 0.02 -0.04 0.95 1.01 1l0nG1 ALA 49 H 0.07 0.26 0.26 -0.55 8.40 8.45 1l0nG1 ALA 49 HA 0.16 -0.05 0.30 -0.75 4.34 4.00 1l0nG1 ALA 49 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 1l0nG1 PRO 50 HA 0.05 -0.06 0.31 -0.51 4.44 4.24 1l0nG1 PRO 50 HB2 0.02 0.11 0.05 -0.04 2.28 2.42 1l0nG1 PRO 50 HB3 0.02 -0.03 0.05 -0.04 2.02 2.01 1l0nG1 PRO 50 HG2 0.02 0.23 0.04 -0.04 2.03 2.28 1l0nG1 PRO 50 HG3 0.02 -0.06 0.02 -0.04 2.03 1.97 1l0nG1 PRO 50 HD2 0.05 0.21 -0.53 -0.04 3.68 3.36 1l0nG1 PRO 50 HD3 0.04 0.09 -0.02 -0.04 3.65 3.72 1l0nG1 PRO 51 HA -0.03 -0.00 0.42 -0.51 4.44 4.32 1l0nG1 PRO 51 HB2 -0.30 0.06 0.06 -0.04 2.28 2.06 1l0nG1 PRO 51 HB3 -0.18 -0.03 0.09 -0.04 2.02 1.87 1l0nG1 PRO 51 HG2 -0.05 0.19 0.11 -0.04 2.03 2.23 1l0nG1 PRO 51 HG3 -0.05 -0.03 0.10 -0.04 2.03 2.01 1l0nG1 PRO 51 HD2 0.04 0.33 -0.29 -0.04 3.68 3.72 1l0nG1 PRO 51 HD3 0.01 0.07 0.05 -0.04 3.65 3.74 1l0nG1 PHE 52 H 0.15 0.42 -0.27 -0.55 8.34 8.10 1l0nG1 PHE 52 HA 0.13 0.01 0.48 -0.75 4.62 4.49 1l0nG1 PHE 52 HB2 0.05 0.21 0.15 -0.04 3.15 3.52 1l0nG1 PHE 52 HB3 0.11 -0.08 0.01 -0.04 3.06 3.07 1l0nG1 PHE 52 HD2 0.02 0.10 -0.02 -0.04 7.28 7.33 1l0nG1 PHE 52 HE2 -0.05 -0.00 -0.00 -0.04 7.38 7.28 1l0nG1 PHE 52 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.23 1l0nG1 VAL 53 H 0.18 0.52 0.06 -0.55 8.24 8.45 1l0nG1 VAL 53 HA 0.19 -0.03 0.44 -0.75 4.13 3.97 1l0nG1 VAL 53 HB -0.06 -0.05 0.10 -0.04 2.12 2.07 1l0nG1 VAL 53 HG13 0.03 0.04 -0.02 -0.04 0.97 0.98 1l0nG1 VAL 53 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 1l0nG1 ALA 54 H 0.11 0.61 -0.22 -0.55 8.40 8.35 1l0nG1 ALA 54 HA 0.07 -0.03 0.33 -0.75 4.34 3.96 1l0nG1 ALA 54 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 1l0nG1 PHE 55 H 0.27 0.45 -0.16 -0.55 8.34 8.35 1l0nG1 PHE 55 HA 0.08 -0.00 0.53 -0.75 4.62 4.48 1l0nG1 PHE 55 HB2 0.04 -0.02 0.12 -0.04 3.15 3.24 1l0nG1 PHE 55 HB3 0.10 0.17 0.26 -0.04 3.06 3.54 1l0nG1 PHE 55 HD2 0.14 0.03 0.00 -0.04 7.28 7.40 1l0nG1 PHE 55 HE2 0.05 -0.00 -0.04 -0.04 7.38 7.35 1l0nG1 PHE 55 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.26 1l0nG1 TYR 56 H 0.37 0.73 0.12 -0.55 8.29 8.96 1l0nG1 TYR 56 HA -0.25 -0.03 0.36 -0.75 4.56 3.88 1l0nG1 TYR 56 HB2 0.11 -0.01 0.09 -0.04 3.06 3.21 1l0nG1 TYR 56 HB3 0.07 0.07 0.24 -0.04 2.98 3.32 1l0nG1 TYR 56 HD2 0.03 0.03 -0.20 -0.04 7.15 6.97 1l0nG1 TYR 56 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1l0nG1 LEU 57 H 0.23 0.77 -0.15 -0.55 8.37 8.67 1l0nG1 LEU 57 HA 0.21 -0.02 0.51 -0.75 4.35 4.29 1l0nG1 LEU 57 HB2 0.09 0.13 0.14 -0.04 1.64 1.96 1l0nG1 LEU 57 HB3 0.11 -0.07 0.05 -0.04 1.64 1.69 1l0nG1 LEU 57 HG 0.17 0.16 0.03 -0.04 1.64 1.96 1l0nG1 LEU 57 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.90 1l0nG1 LEU 57 HD23 0.24 -0.02 -0.02 -0.04 0.89 1.05 1l0nG1 VAL 58 H 0.04 0.58 0.01 -0.55 8.24 8.32 1l0nG1 VAL 58 HA 0.07 -0.05 0.35 -0.75 4.13 3.75 1l0nG1 VAL 58 HB 0.05 0.07 0.26 -0.04 2.12 2.46 1l0nG1 VAL 58 HG13 0.09 -0.02 -0.04 -0.04 0.97 0.95 1l0nG1 VAL 58 HG23 0.01 0.05 0.10 -0.04 0.95 1.07 1l0nG1 TYR 59 H -0.20 0.87 -0.21 -0.55 8.29 8.20 1l0nG1 TYR 59 HA -0.17 -0.01 0.39 -0.75 4.56 4.01 1l0nG1 TYR 59 HB2 -0.98 -0.04 0.04 -0.04 3.06 2.04 1l0nG1 TYR 59 HB3 -0.62 0.20 0.15 -0.04 2.98 2.68 1l0nG1 TYR 59 HD2 -0.19 0.02 -0.08 -0.04 7.15 6.86 1l0nG1 TYR 59 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.69 1l0nG1 THR 60 H 0.01 0.47 0.06 -0.55 8.28 8.28 1l0nG1 THR 60 HA -0.20 0.04 0.53 -0.75 4.39 4.01 1l0nG1 THR 60 HB -0.02 -0.04 0.12 -0.04 4.32 4.34 1l0nG1 THR 60 HG23 -0.15 0.09 0.11 -0.04 1.22 1.22 1l0nG1 TRP 61 H 0.20 0.67 -0.03 -0.55 7.97 8.26 1l0nG1 TRP 61 HA -0.03 -0.00 0.45 -0.75 4.62 4.28 1l0nG1 TRP 61 HB2 -0.01 0.00 0.09 -0.04 3.23 3.27 1l0nG1 TRP 61 HB3 -0.03 0.10 0.13 -0.04 3.23 3.39 1l0nG1 TRP 61 HD1 -0.00 -0.01 0.01 -0.04 7.22 7.18 1l0nG1 TRP 61 HE1 -0.00 -0.00 -0.01 -0.04 10.20 10.14 1l0nG1 TRP 61 HE3 -0.03 0.11 -0.14 -0.04 7.59 7.49 1l0nG1 TRP 61 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 1l0nG1 TRP 61 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.08 1l0nG1 TRP 61 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1l0nG1 GLY 62 H 0.25 0.68 -0.07 -0.55 8.43 8.75 1l0nG1 GLY 62 HA2 0.07 -0.05 0.34 -0.51 4.01 3.86 1l0nG1 GLY 62 HA3 0.06 0.11 0.35 -0.51 4.01 4.02 1l0nG1 THR 63 H -0.26 0.42 -0.34 -0.55 8.28 7.55 1l0nG1 THR 63 HA -0.13 0.03 0.56 -0.75 4.39 4.10 1l0nG1 THR 63 HB -0.30 0.10 0.18 -0.04 4.32 4.26 1l0nG1 THR 63 HG23 -0.09 -0.02 -0.03 -0.04 1.22 1.03 1l0nG1 GLN 64 H -0.25 0.55 0.00 -0.55 8.47 8.23 1l0nG1 GLN 64 HA -0.15 -0.02 0.38 -0.75 4.36 3.81 1l0nG1 GLN 64 HB2 -0.29 0.14 0.27 -0.04 2.15 2.22 1l0nG1 GLN 64 HB3 -0.25 -0.04 -0.00 -0.04 2.02 1.69 1l0nG1 GLN 64 HG2 -0.10 -0.04 0.06 -0.04 2.40 2.27 1l0nG1 GLN 64 HG3 -0.10 0.04 0.08 -0.04 2.39 2.37 1l0nG1 GLN 64 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.87 1l0nG1 GLN 64 HE22 -0.07 -0.00 -0.01 -0.04 7.69 7.57 1l0nG1 GLU 65 H -0.70 0.55 -0.07 -0.55 8.60 7.83 1l0nG1 GLU 65 HA -0.34 -0.00 0.30 -0.75 4.29 3.50 1l0nG1 GLU 65 HB2 -1.23 -0.02 0.07 -0.04 2.09 0.86 1l0nG1 GLU 65 HB3 -0.80 0.08 0.07 -0.04 1.99 1.29 1l0nG1 GLU 65 HG2 -0.20 -0.02 -0.04 -0.04 2.34 2.04 1l0nG1 GLU 65 HG3 -0.17 0.02 -0.18 -0.04 2.34 1.97 1l0nG1 PHE 66 H -0.10 0.34 -0.30 -0.55 8.34 7.72 1l0nG1 PHE 66 HA -0.13 -0.01 0.39 -0.75 4.62 4.13 1l0nG1 PHE 66 HB2 -0.13 0.02 0.18 -0.04 3.15 3.18 1l0nG1 PHE 66 HB3 -0.16 0.16 0.29 -0.04 3.06 3.32 1l0nG1 PHE 66 HD2 -0.08 0.00 0.04 -0.04 7.28 7.21 1l0nG1 PHE 66 HE2 -0.04 -0.03 -0.01 -0.04 7.38 7.26 1l0nG1 PHE 66 HZ -0.03 -0.03 -0.01 -0.04 7.32 7.21 1l0nG1 GLU 67 H -0.03 0.65 0.06 -0.55 8.60 8.73 1l0nG1 GLU 67 HA -0.42 -0.01 0.34 -0.75 4.29 3.45 1l0nG1 GLU 67 HB2 -0.09 0.09 0.15 -0.04 2.09 2.20 1l0nG1 GLU 67 HB3 -0.11 -0.04 -0.03 -0.04 1.99 1.77 1l0nG1 GLU 67 HG2 -0.08 -0.03 0.05 -0.04 2.34 2.23 1l0nG1 GLU 67 HG3 0.09 0.02 0.07 -0.04 2.34 2.48 1l0nG1 LYS 68 H -0.16 0.70 -0.10 -0.55 8.42 8.30 1l0nG1 LYS 68 HA -0.11 0.00 0.38 -0.75 4.32 3.84 1l0nG1 LYS 68 HB2 -0.14 0.20 0.08 -0.04 1.87 1.97 1l0nG1 LYS 68 HB3 -0.12 -0.01 -0.03 -0.04 1.79 1.60 1l0nG1 LYS 68 HG2 -0.08 -0.01 0.06 -0.04 1.46 1.39 1l0nG1 LYS 68 HG3 -0.08 -0.04 0.00 -0.04 1.46 1.30 1l0nG1 LYS 68 HD2 -0.07 -0.04 -0.03 -0.04 1.69 1.51 1l0nG1 LYS 68 HD3 -0.07 0.02 -0.03 -0.04 1.68 1.56 1l0nG1 LYS 68 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.90 1l0nG1 LYS 68 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1l0nG1 SER 69 H -0.18 0.44 -0.37 -0.55 8.46 7.80 1l0nG1 SER 69 HA -0.09 0.03 0.52 -0.75 4.49 4.20 1l0nG1 SER 69 HB2 -0.09 0.01 0.14 -0.04 3.95 3.97 1l0nG1 SER 69 HB3 -0.14 0.15 0.20 -0.04 3.93 4.10 1l0nG1 LYS 70 H -0.23 0.32 -0.17 -0.55 8.42 7.78 1l0nG1 LYS 70 HA -0.12 0.07 0.57 -0.75 4.32 4.09 1l0nG1 LYS 70 HB2 -0.26 0.09 0.15 -0.04 1.87 1.81 1l0nG1 LYS 70 HB3 -0.16 -0.07 0.23 -0.04 1.79 1.75 1l0nG1 LYS 70 HG2 -0.17 -0.04 0.03 -0.04 1.46 1.24 1l0nG1 LYS 70 HG3 -0.35 0.07 0.02 -0.04 1.46 1.16 1l0nG1 LYS 70 HD2 -0.76 0.02 -0.01 -0.04 1.69 0.91 1l0nG1 LYS 70 HD3 -0.25 -0.04 0.04 -0.04 1.68 1.39 1l0nG1 LYS 70 HE2 -0.10 -0.01 0.01 -0.04 2.99 2.84 1l0nG1 LYS 70 HE3 -0.29 0.01 -0.01 -0.04 2.99 2.66 1l0nG1 ARG 71 H -0.09 0.48 -0.84 -0.55 8.46 7.46 1l0nG1 ARG 71 HA -0.06 0.07 0.68 -0.75 4.34 4.28 1l0nG1 ARG 71 HB2 -0.07 0.20 -0.04 -0.04 1.90 1.95 1l0nG1 ARG 71 HB3 -0.05 -0.12 0.06 -0.04 1.80 1.65 1l0nG1 ARG 71 HG2 -0.07 -0.00 -0.07 -0.04 1.67 1.48 1l0nG1 ARG 71 HG3 -0.10 0.06 -0.39 -0.04 1.67 1.20 1l0nG1 ARG 71 HD2 -0.08 0.01 -0.04 -0.04 3.22 3.07 1l0nG1 ARG 71 HD3 -0.06 -0.06 -0.02 -0.04 3.22 3.04 1l0nG1 LYS 72 H -0.04 0.17 0.14 -0.55 8.42 8.13 1l0nG1 LYS 72 HA -0.03 -0.02 0.38 -0.75 4.32 3.89 1l0nG1 LYS 72 HB2 -0.03 0.29 0.19 -0.04 1.87 2.28 1l0nG1 LYS 72 HB3 -0.03 -0.05 -0.13 -0.04 1.79 1.54 1l0nG1 LYS 72 HG2 -0.02 0.14 -0.24 -0.04 1.46 1.30 1l0nG1 LYS 72 HG3 -0.02 -0.25 0.02 -0.04 1.46 1.17 1l0nG1 LYS 72 HD2 -0.02 0.02 0.07 -0.04 1.69 1.72 1l0nG1 LYS 72 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1l0nG1 LYS 72 HE2 -0.01 0.26 0.02 -0.04 2.99 3.22 1l0nG1 LYS 72 HE3 -0.01 -0.12 0.00 -0.04 2.99 2.82 1l0nG1 ASN 73 H -0.02 0.09 0.08 -0.55 8.53 8.14 1l0nG1 ASN 73 HA -0.02 0.13 0.78 -0.75 4.76 4.90 1l0nG1 ASN 73 HB2 -0.02 -0.04 0.11 -0.04 2.88 2.89 1l0nG1 ASN 73 HB3 -0.01 0.04 0.24 -0.04 2.79 3.01 1l0nG1 ASN 73 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 1l0nG1 ASN 73 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.68 1l0nG1 PRO 74 HA -0.01 0.10 0.34 -0.51 4.44 4.36 1l0nG1 PRO 74 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 1l0nG1 PRO 74 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.09 1l0nG1 PRO 74 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 1l0nG1 PRO 74 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1l0nG1 PRO 74 HD2 -0.01 0.12 0.13 -0.04 3.68 3.88 1l0nG1 PRO 74 HD3 -0.01 0.06 0.23 -0.04 3.65 3.89 1l0nG1 ALA 75 H -0.01 0.07 0.06 -0.55 8.40 7.98 1l0nG1 ALA 75 HA -0.01 0.02 0.19 -0.75 4.34 3.79 1l0nG1 ALA 75 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.37