============================================================================= 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 59.981 72.989 127.341 -99.200 -91.000 HIS 6 0.900 68.977 73.111 121.120 -99.200 -91.000 HIS 12 0.900 54.285 63.836 110.336 -99.200 -91.000 TYR 16 0.840 42.900 69.595 117.936 -99.200 -91.000 PHE 21 1.000 42.010 83.454 133.599 -99.200 -91.000 PHE 26 1.000 37.936 71.886 141.983 -99.200 -91.000 HIS 28 0.900 31.517 66.150 133.842 -99.200 -91.000 TYR 29 0.840 37.118 66.717 143.115 -99.200 -91.000 PHE 30 1.000 32.602 65.591 145.095 -99.200 -91.000 PHE 52 1.000 51.615 47.945 153.606 -99.200 -91.000 PHE 55 1.000 53.058 45.279 160.761 -99.200 -91.000 TYR 56 0.840 45.405 43.161 161.823 -99.200 -91.000 TYR 59 0.840 50.260 44.964 166.031 -99.200 -91.000 TRP 61 1.040 51.207 33.758 166.840 -99.200 -91.000 TRP6 61 1.020 53.581 33.825 167.064 -99.200 -91.000 PHE 66 1.000 55.909 41.319 175.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqbG1 GLY 1 HA2 -0.02 -0.10 0.21 -0.51 4.01 3.59 1sqbG1 GLY 1 HA3 -0.02 -0.03 0.12 -0.51 4.01 3.58 1sqbG1 ARG 2 H -0.04 0.08 0.10 -0.55 8.46 8.05 1sqbG1 ARG 2 HA 0.00 0.20 0.90 -0.75 4.34 4.69 1sqbG1 ARG 2 HB2 -0.03 0.00 0.02 -0.04 1.90 1.85 1sqbG1 ARG 2 HB3 -0.07 -0.06 -0.02 -0.04 1.80 1.61 1sqbG1 ARG 2 HG2 -0.01 -0.01 -0.21 -0.04 1.67 1.40 1sqbG1 ARG 2 HG3 0.04 -0.13 0.04 -0.04 1.67 1.58 1sqbG1 ARG 2 HD2 0.01 0.20 0.04 -0.04 3.22 3.43 1sqbG1 ARG 2 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1sqbG1 GLN 3 H 0.02 0.18 0.11 -0.55 8.47 8.23 1sqbG1 GLN 3 HA -0.12 0.16 0.75 -0.75 4.36 4.40 1sqbG1 GLN 3 HB2 -0.00 0.10 -0.02 -0.04 2.15 2.19 1sqbG1 GLN 3 HB3 0.02 -0.03 0.13 -0.04 2.02 2.09 1sqbG1 GLN 3 HG2 0.02 0.01 -0.07 -0.04 2.40 2.32 1sqbG1 GLN 3 HG3 0.00 0.02 -0.41 -0.04 2.39 1.96 1sqbG1 GLN 3 HE21 0.14 0.01 -0.03 -0.04 6.97 7.05 1sqbG1 GLN 3 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 1sqbG1 PHE 4 H 0.04 0.15 0.13 -0.55 8.34 8.11 1sqbG1 PHE 4 HA -0.02 0.00 0.61 -0.75 4.62 4.46 1sqbG1 PHE 4 HB2 -0.04 0.03 0.13 -0.04 3.15 3.24 1sqbG1 PHE 4 HB3 -0.04 0.03 0.05 -0.04 3.06 3.06 1sqbG1 PHE 4 HD2 -0.02 -0.02 0.07 -0.04 7.28 7.28 1sqbG1 PHE 4 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1sqbG1 PHE 4 HZ -0.01 0.02 -0.00 -0.04 7.32 7.29 1sqbG1 GLY 5 H 0.12 0.10 0.19 -0.55 8.43 8.29 1sqbG1 GLY 5 HA2 -0.00 0.03 0.38 -0.51 4.01 3.91 1sqbG1 GLY 5 HA3 -0.12 0.20 0.72 -0.51 4.01 4.31 1sqbG1 HIS 6 H 0.01 0.29 -0.21 -0.55 8.41 7.96 1sqbG1 HIS 6 HA -0.00 0.21 0.80 -0.75 4.63 4.88 1sqbG1 HIS 6 HB2 -0.02 0.01 0.01 -0.04 3.26 3.23 1sqbG1 HIS 6 HB3 -0.02 0.02 0.14 -0.04 3.20 3.30 1sqbG1 HIS 6 HD2 -0.00 -0.01 -0.04 -0.04 6.97 6.88 1sqbG1 HIS 6 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1sqbG1 LEU 7 H 0.04 -0.10 0.05 -0.55 8.37 7.81 1sqbG1 LEU 7 HA -0.01 0.15 0.46 -0.75 4.35 4.20 1sqbG1 LEU 7 HB2 -0.00 -0.08 0.16 -0.04 1.64 1.67 1sqbG1 LEU 7 HB3 -0.04 0.04 0.01 -0.04 1.64 1.61 1sqbG1 LEU 7 HG -0.13 0.11 -0.06 -0.04 1.64 1.52 1sqbG1 LEU 7 HD13 -0.33 -0.02 -0.05 -0.04 0.93 0.49 1sqbG1 LEU 7 HD23 -0.15 0.02 -0.13 -0.04 0.89 0.59 1sqbG1 THR 8 H 0.02 0.12 0.07 -0.55 8.28 7.95 1sqbG1 THR 8 HA 0.01 0.16 0.60 -0.75 4.39 4.41 1sqbG1 THR 8 HB -0.00 0.08 -0.39 -0.04 4.32 3.97 1sqbG1 THR 8 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.91 1sqbG1 ARG 9 H -0.00 0.18 0.11 -0.55 8.46 8.19 1sqbG1 ARG 9 HA -0.01 0.10 0.70 -0.75 4.34 4.38 1sqbG1 ARG 9 HB2 -0.00 0.02 0.07 -0.04 1.90 1.94 1sqbG1 ARG 9 HB3 -0.01 0.00 0.15 -0.04 1.80 1.90 1sqbG1 ARG 9 HG2 -0.03 -0.02 -0.13 -0.04 1.67 1.46 1sqbG1 ARG 9 HG3 -0.03 0.02 -0.06 -0.04 1.67 1.56 1sqbG1 ARG 9 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 1sqbG1 ARG 9 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 1sqbG1 VAL 10 H -0.03 0.28 0.18 -0.55 8.24 8.12 1sqbG1 VAL 10 HA -0.04 0.16 0.75 -0.75 4.13 4.25 1sqbG1 VAL 10 HB -0.02 -0.01 0.04 -0.04 2.12 2.09 1sqbG1 VAL 10 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1sqbG1 VAL 10 HG23 0.00 0.00 -0.24 -0.04 0.95 0.67 1sqbG1 ARG 11 H -0.10 0.27 0.11 -0.55 8.46 8.19 1sqbG1 ARG 11 HA -0.25 0.15 0.98 -0.75 4.34 4.46 1sqbG1 ARG 11 HB2 -0.33 0.02 0.02 -0.04 1.90 1.57 1sqbG1 ARG 11 HB3 -1.27 0.03 -0.06 -0.04 1.80 0.46 1sqbG1 ARG 11 HG2 -0.19 0.08 -0.13 -0.04 1.67 1.38 1sqbG1 ARG 11 HG3 -0.13 -0.05 -0.31 -0.04 1.67 1.13 1sqbG1 ARG 11 HD2 -0.06 0.01 -0.07 -0.04 3.22 3.06 1sqbG1 ARG 11 HD3 -0.10 0.01 -0.06 -0.04 3.22 3.03 1sqbG1 HIS 12 H -0.18 0.16 0.13 -0.55 8.41 7.97 1sqbG1 HIS 12 HA -0.01 0.02 0.26 -0.75 4.63 4.14 1sqbG1 HIS 12 HB2 0.00 0.10 0.17 -0.04 3.26 3.50 1sqbG1 HIS 12 HB3 0.00 -0.00 0.12 -0.04 3.20 3.28 1sqbG1 HIS 12 HD2 0.00 0.07 -0.12 -0.04 6.97 6.88 1sqbG1 HIS 12 HE1 0.00 0.02 -0.02 -0.04 7.75 7.70 1sqbG1 VAL 13 H -0.00 0.11 -0.16 -0.55 8.24 7.64 1sqbG1 VAL 13 HA 0.03 0.19 0.87 -0.75 4.13 4.47 1sqbG1 VAL 13 HB -0.01 -0.06 -0.05 -0.04 2.12 1.96 1sqbG1 VAL 13 HG13 0.00 0.00 -0.21 -0.04 0.97 0.73 1sqbG1 VAL 13 HG23 0.02 0.05 -0.21 -0.04 0.95 0.76 1sqbG1 ILE 14 H -0.01 0.22 0.11 -0.55 8.25 8.02 1sqbG1 ILE 14 HA -0.14 0.13 0.85 -0.75 4.18 4.27 1sqbG1 ILE 14 HB -0.11 0.01 0.08 -0.04 1.89 1.83 1sqbG1 ILE 14 HG12 -0.09 0.03 -0.09 -0.04 1.49 1.29 1sqbG1 ILE 14 HG13 -0.02 -0.05 -0.19 -0.04 1.21 0.90 1sqbG1 ILE 14 HG23 -0.67 -0.00 -0.14 -0.04 0.93 0.08 1sqbG1 ILE 14 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1sqbG1 THR 15 H -0.18 0.21 0.10 -0.55 8.28 7.87 1sqbG1 THR 15 HA -0.03 0.15 0.83 -0.75 4.39 4.58 1sqbG1 THR 15 HB -0.07 -0.02 0.10 -0.04 4.32 4.29 1sqbG1 THR 15 HG23 -0.00 0.00 -0.16 -0.04 1.22 1.02 1sqbG1 TYR 16 H 0.19 0.21 0.06 -0.55 8.29 8.20 1sqbG1 TYR 16 HA -0.00 0.12 0.78 -0.75 4.56 4.70 1sqbG1 TYR 16 HB2 0.00 0.00 0.08 -0.04 3.06 3.11 1sqbG1 TYR 16 HB3 0.00 0.04 -0.01 -0.04 2.98 2.97 1sqbG1 TYR 16 HD2 0.00 0.02 -0.01 -0.04 7.15 7.12 1sqbG1 TYR 16 HE2 0.01 0.03 -0.04 -0.04 6.85 6.80 1sqbG1 SER 17 H 0.06 0.23 0.17 -0.55 8.46 8.38 1sqbG1 SER 17 HA 0.05 0.18 0.87 -0.75 4.49 4.83 1sqbG1 SER 17 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.87 1sqbG1 SER 17 HB3 0.01 0.06 -0.07 -0.04 3.93 3.89 1sqbG1 LEU 18 H 0.01 0.21 0.13 -0.55 8.37 8.17 1sqbG1 LEU 18 HA 0.02 0.14 0.90 -0.75 4.35 4.67 1sqbG1 LEU 18 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 1sqbG1 LEU 18 HB3 0.00 0.12 -0.11 -0.04 1.64 1.61 1sqbG1 LEU 18 HG 0.01 0.01 -0.08 -0.04 1.64 1.54 1sqbG1 LEU 18 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 1sqbG1 LEU 18 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 1sqbG1 SER 19 H 0.03 0.12 0.14 -0.55 8.46 8.20 1sqbG1 SER 19 HA 0.03 0.17 0.55 -0.75 4.49 4.48 1sqbG1 SER 19 HB2 0.07 0.08 0.13 -0.04 3.95 4.19 1sqbG1 SER 19 HB3 0.07 -0.01 0.14 -0.04 3.93 4.10 1sqbG1 PRO 20 HA -0.14 0.14 0.43 -0.51 4.44 4.37 1sqbG1 PRO 20 HB2 -0.47 0.05 0.00 -0.04 2.28 1.83 1sqbG1 PRO 20 HB3 -0.21 0.06 0.12 -0.04 2.02 1.95 1sqbG1 PRO 20 HG2 -0.45 0.01 0.08 -0.04 2.03 1.63 1sqbG1 PRO 20 HG3 -0.18 0.07 0.09 -0.04 2.03 1.97 1sqbG1 PRO 20 HD2 0.04 0.05 0.26 -0.04 3.68 3.99 1sqbG1 PRO 20 HD3 -0.05 0.22 0.23 -0.04 3.65 4.00 1sqbG1 PHE 21 H 0.08 0.04 -0.28 -0.55 8.34 7.63 1sqbG1 PHE 21 HA -0.02 0.19 0.59 -0.75 4.62 4.62 1sqbG1 PHE 21 HB2 -0.02 -0.04 -0.00 -0.04 3.15 3.06 1sqbG1 PHE 21 HB3 -0.01 0.04 0.07 -0.04 3.06 3.11 1sqbG1 PHE 21 HD2 -0.02 -0.00 0.02 -0.04 7.28 7.24 1sqbG1 PHE 21 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.33 1sqbG1 PHE 21 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 1sqbG1 GLU 22 H 0.06 0.27 -0.35 -0.55 8.60 8.03 1sqbG1 GLU 22 HA 0.05 0.16 0.75 -0.75 4.29 4.50 1sqbG1 GLU 22 HB2 0.03 0.06 0.04 -0.04 2.09 2.17 1sqbG1 GLU 22 HB3 0.03 -0.00 0.09 -0.04 1.99 2.07 1sqbG1 GLU 22 HG2 0.08 -0.13 -0.05 -0.04 2.34 2.20 1sqbG1 GLU 22 HG3 0.04 -0.06 0.05 -0.04 2.34 2.33 1sqbG1 GLN 23 H -0.02 0.19 -0.22 -0.55 8.47 7.87 1sqbG1 GLN 23 HA -0.02 0.14 0.84 -0.75 4.36 4.56 1sqbG1 GLN 23 HB2 -0.04 0.02 0.02 -0.04 2.15 2.11 1sqbG1 GLN 23 HB3 -0.02 -0.06 -0.13 -0.04 2.02 1.77 1sqbG1 GLN 23 HG2 -0.05 0.10 -0.02 -0.04 2.40 2.38 1sqbG1 GLN 23 HG3 -0.09 0.06 -0.22 -0.04 2.39 2.11 1sqbG1 GLN 23 HE21 -0.03 -0.05 -0.07 -0.04 6.97 6.77 1sqbG1 GLN 23 HE22 -0.04 0.06 -0.62 -0.04 7.69 7.06 1sqbG1 ARG 24 H -0.05 0.09 0.09 -0.55 8.46 8.04 1sqbG1 ARG 24 HA -0.07 0.15 0.70 -0.75 4.34 4.36 1sqbG1 ARG 24 HB2 -0.04 -0.06 -0.03 -0.04 1.90 1.74 1sqbG1 ARG 24 HB3 -0.03 0.05 0.04 -0.04 1.80 1.82 1sqbG1 ARG 24 HG2 -0.05 -0.02 0.08 -0.04 1.67 1.64 1sqbG1 ARG 24 HG3 -0.07 -0.07 -0.20 -0.04 1.67 1.30 1sqbG1 ARG 24 HD2 -0.12 0.09 0.12 -0.04 3.22 3.26 1sqbG1 ARG 24 HD3 -0.04 0.02 0.02 -0.04 3.22 3.18 1sqbG1 ALA 25 H -0.18 0.12 0.12 -0.55 8.40 7.92 1sqbG1 ALA 25 HA -0.31 0.13 0.51 -0.75 4.34 3.92 1sqbG1 ALA 25 HB3 -0.62 0.01 0.09 -0.04 1.41 0.85 1sqbG1 PHE 26 H -0.13 0.09 -0.12 -0.55 8.34 7.62 1sqbG1 PHE 26 HA -0.07 0.23 0.80 -0.75 4.62 4.83 1sqbG1 PHE 26 HB2 -0.16 -0.00 0.16 -0.04 3.15 3.10 1sqbG1 PHE 26 HB3 -0.24 -0.07 0.05 -0.04 3.06 2.76 1sqbG1 PHE 26 HD2 -0.42 0.01 -0.00 -0.04 7.28 6.82 1sqbG1 PHE 26 HE2 -0.24 0.03 -0.02 -0.04 7.38 7.10 1sqbG1 PHE 26 HZ -0.17 0.03 -0.02 -0.04 7.32 7.11 1sqbG1 PRO 27 HA -0.13 0.08 0.41 -0.51 4.44 4.29 1sqbG1 PRO 27 HB2 0.08 -0.08 0.10 -0.04 2.28 2.35 1sqbG1 PRO 27 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 1sqbG1 PRO 27 HG2 0.02 0.04 0.02 -0.04 2.03 2.07 1sqbG1 PRO 27 HG3 -0.04 0.20 -0.06 -0.04 2.03 2.10 1sqbG1 PRO 27 HD2 0.07 0.00 0.06 -0.04 3.68 3.78 1sqbG1 PRO 27 HD3 -0.05 0.53 -0.19 -0.04 3.65 3.90 1sqbG1 HIS 28 H 0.11 0.20 -0.14 -0.55 8.41 8.05 1sqbG1 HIS 28 HA 0.07 0.21 0.77 -0.75 4.63 4.92 1sqbG1 HIS 28 HB2 0.03 0.04 0.12 -0.04 3.26 3.41 1sqbG1 HIS 28 HB3 0.04 -0.12 0.11 -0.04 3.20 3.19 1sqbG1 HIS 28 HD2 0.04 -0.02 0.00 -0.04 6.97 6.95 1sqbG1 HIS 28 HE1 0.02 0.03 -0.05 -0.04 7.75 7.70 1sqbG1 TYR 29 H 0.11 0.33 -0.17 -0.55 8.29 8.02 1sqbG1 TYR 29 HA -0.09 0.10 0.17 -0.75 4.56 3.98 1sqbG1 TYR 29 HB2 -0.15 0.04 0.03 -0.04 3.06 2.93 1sqbG1 TYR 29 HB3 -0.75 0.01 0.05 -0.04 2.98 2.25 1sqbG1 TYR 29 HD2 -0.88 -0.01 -0.03 -0.04 7.15 6.19 1sqbG1 TYR 29 HE2 -0.10 0.03 -0.01 -0.04 6.85 6.73 1sqbG1 PHE 30 H 0.05 0.05 -0.05 -0.55 8.34 7.83 1sqbG1 PHE 30 HA -0.15 0.16 0.90 -0.75 4.62 4.77 1sqbG1 PHE 30 HB2 0.02 0.01 0.09 -0.04 3.15 3.22 1sqbG1 PHE 30 HB3 -0.03 0.06 0.06 -0.04 3.06 3.12 1sqbG1 PHE 30 HD2 -0.03 0.01 0.01 -0.04 7.28 7.23 1sqbG1 PHE 30 HE2 0.05 0.04 -0.02 -0.04 7.38 7.41 1sqbG1 PHE 30 HZ 0.09 0.04 -0.02 -0.04 7.32 7.38 1sqbG1 SER 31 H 0.17 -0.02 -0.05 -0.55 8.46 8.02 1sqbG1 SER 31 HA 0.08 0.12 0.37 -0.75 4.49 4.30 1sqbG1 SER 31 HB2 0.06 0.09 -0.03 -0.04 3.95 4.02 1sqbG1 SER 31 HB3 0.10 0.05 0.08 -0.04 3.93 4.12 1sqbG1 LYS 32 H 0.08 0.35 -0.09 -0.55 8.42 8.21 1sqbG1 LYS 32 HA 0.00 0.17 0.78 -0.75 4.32 4.52 1sqbG1 LYS 32 HB2 0.08 -0.06 0.13 -0.04 1.87 1.98 1sqbG1 LYS 32 HB3 0.04 0.03 -0.05 -0.04 1.79 1.77 1sqbG1 LYS 32 HG2 0.01 0.01 0.01 -0.04 1.46 1.44 1sqbG1 LYS 32 HG3 -0.02 0.03 0.08 -0.04 1.46 1.51 1sqbG1 LYS 32 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 1sqbG1 LYS 32 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1sqbG1 LYS 32 HE2 -0.15 -0.04 -0.10 -0.04 2.99 2.66 1sqbG1 LYS 32 HE3 -0.39 -0.00 -0.03 -0.04 2.99 2.52 1sqbG1 GLY 33 H -0.04 0.07 -0.35 -0.55 8.43 7.56 1sqbG1 GLY 33 HA2 -0.08 0.01 0.35 -0.51 4.01 3.78 1sqbG1 GLY 33 HA3 -0.21 0.32 0.37 -0.51 4.01 3.97 1sqbG1 ILE 34 H -0.01 0.35 0.08 -0.55 8.25 8.12 1sqbG1 ILE 34 HA -0.01 -0.03 0.46 -0.75 4.18 3.86 1sqbG1 ILE 34 HB 0.04 0.20 0.15 -0.04 1.89 2.24 1sqbG1 ILE 34 HG12 0.04 -0.02 0.07 -0.04 1.49 1.54 1sqbG1 ILE 34 HG13 0.08 -0.06 0.15 -0.04 1.21 1.34 1sqbG1 ILE 34 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.81 1sqbG1 ILE 34 HD13 0.07 -0.00 0.04 -0.04 0.88 0.94 1sqbG1 PRO 35 HA -0.00 0.00 0.38 -0.51 4.44 4.31 1sqbG1 PRO 35 HB2 -0.00 0.11 0.04 -0.04 2.28 2.39 1sqbG1 PRO 35 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.05 1sqbG1 PRO 35 HG2 0.00 0.21 0.10 -0.04 2.03 2.31 1sqbG1 PRO 35 HG3 0.00 -0.03 0.06 -0.04 2.03 2.03 1sqbG1 PRO 35 HD2 0.00 0.01 -0.66 -0.04 3.68 2.99 1sqbG1 PRO 35 HD3 0.02 0.10 0.01 -0.04 3.65 3.73 1sqbG1 ASN 36 H -0.01 0.40 -0.35 -0.55 8.53 8.02 1sqbG1 ASN 36 HA -0.00 -0.00 0.29 -0.75 4.76 4.29 1sqbG1 ASN 36 HB2 -0.01 0.25 0.24 -0.04 2.88 3.32 1sqbG1 ASN 36 HB3 -0.01 -0.04 -0.00 -0.04 2.79 2.70 1sqbG1 ASN 36 HD21 0.00 -0.05 0.00 -0.04 7.03 6.94 1sqbG1 ASN 36 HD22 -0.00 0.25 0.06 -0.04 7.74 8.00 1sqbG1 VAL 37 H -0.02 0.51 0.07 -0.55 8.24 8.25 1sqbG1 VAL 37 HA -0.00 0.03 0.53 -0.75 4.13 3.93 1sqbG1 VAL 37 HB -0.01 -0.01 0.10 -0.04 2.12 2.16 1sqbG1 VAL 37 HG13 -0.02 0.09 0.09 -0.04 0.97 1.09 1sqbG1 VAL 37 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 1sqbG1 LEU 38 H -0.00 0.52 -0.08 -0.55 8.37 8.26 1sqbG1 LEU 38 HA 0.00 -0.02 0.36 -0.75 4.35 3.94 1sqbG1 LEU 38 HB2 -0.00 0.18 0.15 -0.04 1.64 1.93 1sqbG1 LEU 38 HB3 0.00 -0.05 0.08 -0.04 1.64 1.62 1sqbG1 LEU 38 HG -0.00 0.11 0.08 -0.04 1.64 1.79 1sqbG1 LEU 38 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1sqbG1 LEU 38 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1sqbG1 ARG 39 H -0.00 0.48 -0.18 -0.55 8.46 8.21 1sqbG1 ARG 39 HA 0.00 -0.01 0.39 -0.75 4.34 3.96 1sqbG1 ARG 39 HB2 -0.00 0.17 0.16 -0.04 1.90 2.18 1sqbG1 ARG 39 HB3 0.00 0.14 0.14 -0.04 1.80 2.04 1sqbG1 ARG 39 HG2 0.00 -0.06 0.08 -0.04 1.67 1.66 1sqbG1 ARG 39 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 1sqbG1 ARG 39 HD2 0.00 -0.01 -0.19 -0.04 3.22 2.97 1sqbG1 ARG 39 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1sqbG1 ARG 40 H 0.00 0.49 -0.08 -0.55 8.46 8.32 1sqbG1 ARG 40 HA 0.01 0.07 0.75 -0.75 4.34 4.41 1sqbG1 ARG 40 HB2 0.01 -0.03 0.11 -0.04 1.90 1.94 1sqbG1 ARG 40 HB3 0.01 -0.01 0.07 -0.04 1.80 1.82 1sqbG1 ARG 40 HG2 0.00 0.23 0.23 -0.04 1.67 2.09 1sqbG1 ARG 40 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 1sqbG1 ARG 40 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 1sqbG1 ARG 40 HD3 0.00 -0.00 -0.16 -0.04 3.22 3.01 1sqbG1 THR 41 H 0.01 0.47 -0.15 -0.55 8.28 8.05 1sqbG1 THR 41 HA 0.01 0.06 0.67 -0.75 4.39 4.38 1sqbG1 THR 41 HB 0.01 0.09 0.21 -0.04 4.32 4.59 1sqbG1 THR 41 HG23 0.01 -0.03 0.03 -0.04 1.22 1.19 1sqbG1 ARG 42 H 0.01 0.65 0.07 -0.55 8.46 8.63 1sqbG1 ARG 42 HA 0.01 -0.04 0.33 -0.75 4.34 3.88 1sqbG1 ARG 42 HB2 0.00 0.23 0.23 -0.04 1.90 2.33 1sqbG1 ARG 42 HB3 0.00 0.13 0.11 -0.04 1.80 2.00 1sqbG1 ARG 42 HG2 0.00 -0.01 0.01 -0.04 1.67 1.64 1sqbG1 ARG 42 HG3 0.00 -0.06 0.09 -0.04 1.67 1.66 1sqbG1 ARG 42 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1sqbG1 ARG 42 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1sqbG1 ALA 43 H 0.01 0.29 -0.28 -0.55 8.40 7.86 1sqbG1 ALA 43 HA 0.00 0.05 0.42 -0.75 4.34 4.05 1sqbG1 ALA 43 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 1sqbG1 CYS 44 H 0.01 0.44 -0.47 -0.55 8.50 7.92 1sqbG1 CYS 44 HA 0.01 0.18 1.02 -0.75 4.58 5.03 1sqbG1 CYS 44 HB2 0.01 -0.07 0.11 -0.04 2.97 2.98 1sqbG1 CYS 44 HB3 0.01 0.06 -0.13 -0.04 2.97 2.87 1sqbG1 ILE 45 H 0.01 0.51 0.16 -0.55 8.25 8.39 1sqbG1 ILE 45 HA 0.03 -0.03 0.46 -0.75 4.18 3.89 1sqbG1 ILE 45 HB 0.02 -0.01 0.04 -0.04 1.89 1.90 1sqbG1 ILE 45 HG12 0.01 0.06 -0.18 -0.04 1.49 1.34 1sqbG1 ILE 45 HG13 0.01 0.04 0.12 -0.04 1.21 1.34 1sqbG1 ILE 45 HG23 0.02 -0.00 0.05 -0.04 0.93 0.96 1sqbG1 ILE 45 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1sqbG1 LEU 46 H 0.01 0.19 -0.31 -0.55 8.37 7.72 1sqbG1 LEU 46 HA 0.01 0.09 0.50 -0.75 4.35 4.19 1sqbG1 LEU 46 HB2 0.00 0.05 0.03 -0.04 1.64 1.68 1sqbG1 LEU 46 HB3 -0.00 0.04 0.03 -0.04 1.64 1.67 1sqbG1 LEU 46 HG 0.00 0.03 0.01 -0.04 1.64 1.65 1sqbG1 LEU 46 HD13 0.00 0.00 0.03 -0.04 0.93 0.93 1sqbG1 LEU 46 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 1sqbG1 ARG 47 H 0.00 0.41 -0.25 -0.55 8.46 8.08 1sqbG1 ARG 47 HA -0.02 0.20 0.93 -0.75 4.34 4.69 1sqbG1 ARG 47 HB2 -0.01 0.02 0.01 -0.04 1.90 1.88 1sqbG1 ARG 47 HB3 -0.02 -0.01 0.09 -0.04 1.80 1.82 1sqbG1 ARG 47 HG2 -0.00 -0.10 0.03 -0.04 1.67 1.57 1sqbG1 ARG 47 HG3 -0.00 0.03 0.08 -0.04 1.67 1.74 1sqbG1 ARG 47 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.15 1sqbG1 ARG 47 HD3 -0.01 -0.02 -0.22 -0.04 3.22 2.93 1sqbG1 VAL 48 H 0.01 0.33 0.15 -0.55 8.24 8.18 1sqbG1 VAL 48 HA -0.05 0.13 0.62 -0.75 4.13 4.08 1sqbG1 VAL 48 HB 0.07 -0.03 0.11 -0.04 2.12 2.23 1sqbG1 VAL 48 HG13 0.22 -0.01 -0.06 -0.04 0.97 1.08 1sqbG1 VAL 48 HG23 0.03 0.04 0.02 -0.04 0.95 1.01 1sqbG1 ALA 49 H 0.04 0.29 0.13 -0.55 8.40 8.32 1sqbG1 ALA 49 HA 0.21 0.01 0.49 -0.75 4.34 4.29 1sqbG1 ALA 49 HB3 0.07 0.05 0.14 -0.04 1.41 1.63 1sqbG1 PRO 50 HA 0.04 -0.03 0.42 -0.51 4.44 4.36 1sqbG1 PRO 50 HB2 -0.02 0.11 -0.10 -0.04 2.28 2.23 1sqbG1 PRO 50 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 1sqbG1 PRO 50 HG2 -0.00 0.23 0.03 -0.04 2.03 2.25 1sqbG1 PRO 50 HG3 0.01 -0.03 0.05 -0.04 2.03 2.02 1sqbG1 PRO 50 HD2 -0.01 0.14 -0.41 -0.04 3.68 3.36 1sqbG1 PRO 50 HD3 0.02 0.28 0.18 -0.04 3.65 4.09 1sqbG1 PRO 51 HA -0.03 0.11 0.78 -0.51 4.44 4.79 1sqbG1 PRO 51 HB2 -0.51 0.06 0.03 -0.04 2.28 1.81 1sqbG1 PRO 51 HB3 -0.17 0.00 0.08 -0.04 2.02 1.89 1sqbG1 PRO 51 HG2 -0.22 0.13 0.04 -0.04 2.03 1.94 1sqbG1 PRO 51 HG3 -0.11 0.01 -0.01 -0.04 2.03 1.87 1sqbG1 PRO 51 HD2 -0.20 0.37 -0.34 -0.04 3.68 3.46 1sqbG1 PRO 51 HD3 -0.08 0.12 -0.23 -0.04 3.65 3.42 1sqbG1 PHE 52 H -0.09 0.42 0.03 -0.55 8.34 8.14 1sqbG1 PHE 52 HA 0.18 0.05 0.57 -0.75 4.62 4.66 1sqbG1 PHE 52 HB2 0.06 0.11 0.22 -0.04 3.15 3.49 1sqbG1 PHE 52 HB3 0.10 -0.04 0.05 -0.04 3.06 3.13 1sqbG1 PHE 52 HD2 -0.00 -0.03 -0.00 -0.04 7.28 7.20 1sqbG1 PHE 52 HE2 -0.05 -0.02 -0.00 -0.04 7.38 7.26 1sqbG1 PHE 52 HZ -0.03 -0.01 0.01 -0.04 7.32 7.24 1sqbG1 VAL 53 H 0.19 0.70 0.12 -0.55 8.24 8.70 1sqbG1 VAL 53 HA 0.19 0.03 0.49 -0.75 4.13 4.09 1sqbG1 VAL 53 HB 0.09 0.05 0.04 -0.04 2.12 2.26 1sqbG1 VAL 53 HG13 0.09 0.00 -0.08 -0.04 0.97 0.93 1sqbG1 VAL 53 HG23 0.06 0.02 -0.00 -0.04 0.95 0.98 1sqbG1 ALA 54 H 0.13 0.23 -0.52 -0.55 8.40 7.69 1sqbG1 ALA 54 HA 0.09 0.02 0.46 -0.75 4.34 4.15 1sqbG1 ALA 54 HB3 0.06 0.07 0.12 -0.04 1.41 1.62 1sqbG1 PHE 55 H 0.32 0.42 -0.16 -0.55 8.34 8.36 1sqbG1 PHE 55 HA 0.12 0.03 0.58 -0.75 4.62 4.59 1sqbG1 PHE 55 HB2 0.13 0.01 0.12 -0.04 3.15 3.37 1sqbG1 PHE 55 HB3 0.22 0.08 0.24 -0.04 3.06 3.56 1sqbG1 PHE 55 HD2 0.13 0.04 -0.01 -0.04 7.28 7.40 1sqbG1 PHE 55 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.28 1sqbG1 PHE 55 HZ -0.15 0.00 -0.04 -0.04 7.32 7.10 1sqbG1 TYR 56 H 0.35 0.74 -0.03 -0.55 8.29 8.81 1sqbG1 TYR 56 HA -0.20 -0.00 0.44 -0.75 4.56 4.05 1sqbG1 TYR 56 HB2 0.13 0.03 0.13 -0.04 3.06 3.30 1sqbG1 TYR 56 HB3 0.09 0.12 0.18 -0.04 2.98 3.33 1sqbG1 TYR 56 HD2 0.06 0.03 -0.05 -0.04 7.15 7.15 1sqbG1 TYR 56 HE2 0.08 0.00 -0.02 -0.04 6.85 6.88 1sqbG1 LEU 57 H 0.13 0.49 -0.22 -0.55 8.37 8.22 1sqbG1 LEU 57 HA -0.05 0.01 0.56 -0.75 4.35 4.12 1sqbG1 LEU 57 HB2 0.04 0.13 0.15 -0.04 1.64 1.91 1sqbG1 LEU 57 HB3 0.02 -0.04 0.05 -0.04 1.64 1.62 1sqbG1 LEU 57 HG 0.18 0.15 0.08 -0.04 1.64 2.01 1sqbG1 LEU 57 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.91 1sqbG1 LEU 57 HD23 0.10 -0.02 0.01 -0.04 0.89 0.94 1sqbG1 VAL 58 H -0.01 0.48 -0.11 -0.55 8.24 8.05 1sqbG1 VAL 58 HA 0.07 0.00 0.45 -0.75 4.13 3.90 1sqbG1 VAL 58 HB 0.04 0.08 0.23 -0.04 2.12 2.44 1sqbG1 VAL 58 HG13 0.09 -0.02 0.03 -0.04 0.97 1.04 1sqbG1 VAL 58 HG23 -0.00 0.02 0.07 -0.04 0.95 1.00 1sqbG1 TYR 59 H -0.23 0.56 -0.21 -0.55 8.29 7.87 1sqbG1 TYR 59 HA -0.19 0.04 0.54 -0.75 4.56 4.19 1sqbG1 TYR 59 HB2 -0.90 -0.03 0.04 -0.04 3.06 2.13 1sqbG1 TYR 59 HB3 -0.78 0.07 0.15 -0.04 2.98 2.38 1sqbG1 TYR 59 HD2 -0.25 0.04 -0.00 -0.04 7.15 6.90 1sqbG1 TYR 59 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 1sqbG1 THR 60 H -0.30 0.69 0.04 -0.55 8.28 8.17 1sqbG1 THR 60 HA -0.54 0.01 0.51 -0.75 4.39 3.62 1sqbG1 THR 60 HB -0.23 0.01 0.17 -0.04 4.32 4.23 1sqbG1 THR 60 HG23 -0.17 -0.02 0.03 -0.04 1.22 1.02 1sqbG1 TRP 61 H 0.07 0.66 -0.03 -0.55 7.97 8.13 1sqbG1 TRP 61 HA -0.11 0.03 0.52 -0.75 4.62 4.30 1sqbG1 TRP 61 HB2 -0.07 -0.01 0.10 -0.04 3.23 3.21 1sqbG1 TRP 61 HB3 -0.08 0.09 0.11 -0.04 3.23 3.30 1sqbG1 TRP 61 HD1 -0.04 -0.01 0.02 -0.04 7.22 7.15 1sqbG1 TRP 61 HE1 -0.02 0.00 -0.01 -0.04 10.20 10.14 1sqbG1 TRP 61 HE3 -0.05 0.08 -0.10 -0.04 7.59 7.48 1sqbG1 TRP 61 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.38 1sqbG1 TRP 61 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.07 1sqbG1 TRP 61 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.13 1sqbG1 GLY 62 H 0.12 0.38 -0.24 -0.55 8.43 8.16 1sqbG1 GLY 62 HA2 -0.33 0.01 0.40 -0.51 4.01 3.58 1sqbG1 GLY 62 HA3 -0.01 0.15 0.34 -0.51 4.01 3.99 1sqbG1 THR 63 H -0.31 0.52 -0.16 -0.55 8.28 7.77 1sqbG1 THR 63 HA -0.11 0.02 0.43 -0.75 4.39 3.99 1sqbG1 THR 63 HB -0.38 0.08 0.13 -0.04 4.32 4.10 1sqbG1 THR 63 HG23 -0.11 -0.02 -0.01 -0.04 1.22 1.03 1sqbG1 GLN 64 H -0.27 0.37 -0.22 -0.55 8.47 7.79 1sqbG1 GLN 64 HA -0.16 -0.02 0.43 -0.75 4.36 3.85 1sqbG1 GLN 64 HB2 -0.19 0.20 0.23 -0.04 2.15 2.35 1sqbG1 GLN 64 HB3 -0.33 0.10 0.21 -0.04 2.02 1.96 1sqbG1 GLN 64 HG2 -0.13 -0.06 0.08 -0.04 2.40 2.26 1sqbG1 GLN 64 HG3 -0.10 -0.03 0.05 -0.04 2.39 2.28 1sqbG1 GLN 64 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 1sqbG1 GLN 64 HE22 -0.05 0.01 0.03 -0.04 7.69 7.64 1sqbG1 GLU 65 H -0.62 0.64 -0.04 -0.55 8.60 8.03 1sqbG1 GLU 65 HA -0.36 0.06 0.32 -0.75 4.29 3.56 1sqbG1 GLU 65 HB2 -1.26 -0.06 0.09 -0.04 2.09 0.83 1sqbG1 GLU 65 HB3 -1.18 0.07 0.12 -0.04 1.99 0.96 1sqbG1 GLU 65 HG2 -0.66 -0.07 -0.02 -0.04 2.34 1.55 1sqbG1 GLU 65 HG3 -0.31 0.02 -0.18 -0.04 2.34 1.83 1sqbG1 PHE 66 H -0.11 0.35 -0.36 -0.55 8.34 7.67 1sqbG1 PHE 66 HA -0.15 0.02 0.41 -0.75 4.62 4.15 1sqbG1 PHE 66 HB2 -0.14 0.00 0.09 -0.04 3.15 3.06 1sqbG1 PHE 66 HB3 -0.16 0.13 0.16 -0.04 3.06 3.14 1sqbG1 PHE 66 HD2 -0.07 0.02 0.00 -0.04 7.28 7.19 1sqbG1 PHE 66 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.26 1sqbG1 PHE 66 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.21 1sqbG1 GLU 67 H -0.12 0.39 -0.15 -0.55 8.60 8.17 1sqbG1 GLU 67 HA -0.41 0.00 0.50 -0.75 4.29 3.63 1sqbG1 GLU 67 HB2 -0.14 0.12 0.19 -0.04 2.09 2.23 1sqbG1 GLU 67 HB3 -0.14 -0.09 0.05 -0.04 1.99 1.77 1sqbG1 GLU 67 HG2 -0.10 -0.06 0.04 -0.04 2.34 2.18 1sqbG1 GLU 67 HG3 -0.05 0.29 0.11 -0.04 2.34 2.64 1sqbG1 LYS 68 H -0.17 0.51 -0.06 -0.55 8.42 8.14 1sqbG1 LYS 68 HA -0.12 0.01 0.68 -0.75 4.32 4.14 1sqbG1 LYS 68 HB2 -0.11 0.02 0.21 -0.04 1.87 1.95 1sqbG1 LYS 68 HB3 -0.08 -0.05 0.09 -0.04 1.79 1.71 1sqbG1 LYS 68 HG2 -0.13 0.28 0.14 -0.04 1.46 1.71 1sqbG1 LYS 68 HG3 -0.10 -0.05 0.03 -0.04 1.46 1.29 1sqbG1 LYS 68 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.54 1sqbG1 LYS 68 HD3 -0.09 -0.00 -0.08 -0.04 1.68 1.47 1sqbG1 LYS 68 HE2 -0.10 0.05 0.03 -0.04 2.99 2.93 1sqbG1 LYS 68 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.86 1sqbG1 SER 69 H -0.15 0.06 -0.03 -0.55 8.46 7.80 1sqbG1 SER 69 HA -0.07 0.06 0.32 -0.75 4.49 4.04 1sqbG1 SER 69 HB2 -0.06 -0.11 0.03 -0.04 3.95 3.78 1sqbG1 SER 69 HB3 -0.09 0.17 0.17 -0.04 3.93 4.14 1sqbG1 LYS 70 H -0.16 0.16 0.19 -0.55 8.42 8.06 1sqbG1 LYS 70 HA -0.07 0.10 0.60 -0.75 4.32 4.19 1sqbG1 LYS 70 HB2 -0.15 0.02 0.19 -0.04 1.87 1.90 1sqbG1 LYS 70 HB3 -0.09 -0.03 0.05 -0.04 1.79 1.67 1sqbG1 LYS 70 HG2 -0.09 -0.03 0.06 -0.04 1.46 1.36 1sqbG1 LYS 70 HG3 -0.13 0.01 0.05 -0.04 1.46 1.34 1sqbG1 LYS 70 HD2 -0.29 0.05 0.12 -0.04 1.69 1.52 1sqbG1 LYS 70 HD3 -0.17 -0.06 0.05 -0.04 1.68 1.46 1sqbG1 LYS 70 HE2 -0.34 0.08 0.07 -0.04 2.99 2.76 1sqbG1 LYS 70 HE3 -0.86 0.02 0.04 -0.04 2.99 2.15 1sqbG1 ARG 71 H -0.09 0.02 0.08 -0.55 8.46 7.91 1sqbG1 ARG 71 HA -0.05 0.07 0.52 -0.75 4.34 4.12 1sqbG1 ARG 71 HB2 -0.06 -0.02 0.01 -0.04 1.90 1.79 1sqbG1 ARG 71 HB3 -0.05 0.00 0.03 -0.04 1.80 1.74 1sqbG1 ARG 71 HG2 -0.07 0.00 0.04 -0.04 1.67 1.61 1sqbG1 ARG 71 HG3 -0.09 -0.05 0.13 -0.04 1.67 1.61 1sqbG1 ARG 71 HD2 -0.11 0.17 0.05 -0.04 3.22 3.29 1sqbG1 ARG 71 HD3 -0.07 -0.03 0.01 -0.04 3.22 3.08 1sqbG1 LYS 72 H -0.03 0.21 0.14 -0.55 8.42 8.18 1sqbG1 LYS 72 HA -0.03 0.05 0.65 -0.75 4.32 4.24 1sqbG1 LYS 72 HB2 -0.02 -0.02 0.04 -0.04 1.87 1.84 1sqbG1 LYS 72 HB3 -0.03 0.12 -0.12 -0.04 1.79 1.72 1sqbG1 LYS 72 HG2 -0.02 -0.07 0.10 -0.04 1.46 1.43 1sqbG1 LYS 72 HG3 -0.02 0.05 0.02 -0.04 1.46 1.47 1sqbG1 LYS 72 HD2 -0.03 0.08 -0.12 -0.04 1.69 1.59 1sqbG1 LYS 72 HD3 -0.03 0.02 0.04 -0.04 1.68 1.66 1sqbG1 LYS 72 HE2 -0.02 -0.06 0.03 -0.04 2.99 2.90 1sqbG1 LYS 72 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.94 1sqbG1 ASN 73 H -0.02 0.10 0.10 -0.55 8.53 8.17 1sqbG1 ASN 73 HA -0.02 0.09 0.60 -0.75 4.76 4.67 1sqbG1 ASN 73 HB2 -0.02 -0.02 0.11 -0.04 2.88 2.92 1sqbG1 ASN 73 HB3 -0.01 0.01 0.02 -0.04 2.79 2.76 1sqbG1 ASN 73 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 1sqbG1 ASN 73 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 1sqbG1 PRO 74 HA -0.01 0.16 0.77 -0.51 4.44 4.85 1sqbG1 PRO 74 HB2 -0.01 0.01 -0.07 -0.04 2.28 2.17 1sqbG1 PRO 74 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1sqbG1 PRO 74 HG2 -0.01 0.05 0.02 -0.04 2.03 2.06 1sqbG1 PRO 74 HG3 -0.01 0.04 -0.02 -0.04 2.03 2.01 1sqbG1 PRO 74 HD2 -0.01 0.12 0.10 -0.04 3.68 3.84 1sqbG1 PRO 74 HD3 -0.01 0.02 0.15 -0.04 3.65 3.77 1sqbG1 ALA 75 H -0.01 0.10 0.02 -0.55 8.40 7.97 1sqbG1 ALA 75 HA -0.01 0.17 0.11 -0.75 4.34 3.86 1sqbG1 ALA 75 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44