============================================================================= 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 60.377 73.271 126.649 -99.200 -91.000 HIS 6 0.900 69.357 73.321 120.150 -99.200 -91.000 HIS 12 0.900 54.702 64.094 109.255 -99.200 -91.000 TYR 16 0.840 43.276 69.855 117.010 -99.200 -91.000 PHE 21 1.000 42.286 83.534 132.783 -99.200 -91.000 PHE 26 1.000 38.431 71.859 141.227 -99.200 -91.000 HIS 28 0.900 31.024 66.783 133.099 -99.200 -91.000 TYR 29 0.840 37.312 66.912 142.010 -99.200 -91.000 PHE 30 1.000 32.741 65.694 144.034 -99.200 -91.000 PHE 52 1.000 52.015 47.838 152.533 -99.200 -91.000 PHE 55 1.000 53.134 45.415 159.807 -99.200 -91.000 TYR 56 0.840 45.609 42.842 160.635 -99.200 -91.000 TYR 59 0.840 50.396 44.901 165.082 -99.200 -91.000 TRP 61 1.040 51.501 33.595 165.528 -99.200 -91.000 TRP6 61 1.020 53.878 33.638 165.740 -99.200 -91.000 PHE 66 1.000 56.471 40.451 174.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqxG1 GLY 1 HA2 -0.00 -0.03 0.09 -0.51 4.01 3.56 1sqxG1 GLY 1 HA3 -0.01 -0.03 0.16 -0.51 4.01 3.62 1sqxG1 ARG 2 H -0.03 0.21 0.09 -0.55 8.46 8.19 1sqxG1 ARG 2 HA -0.02 0.13 0.63 -0.75 4.34 4.33 1sqxG1 ARG 2 HB2 -0.08 -0.04 0.04 -0.04 1.90 1.77 1sqxG1 ARG 2 HB3 -0.07 -0.01 -0.00 -0.04 1.80 1.68 1sqxG1 ARG 2 HG2 -0.03 -0.00 -0.07 -0.04 1.67 1.53 1sqxG1 ARG 2 HG3 -0.05 -0.01 0.02 -0.04 1.67 1.59 1sqxG1 ARG 2 HD2 -0.04 0.05 -0.03 -0.04 3.22 3.16 1sqxG1 ARG 2 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 1sqxG1 GLN 3 H 0.01 0.23 0.13 -0.55 8.47 8.30 1sqxG1 GLN 3 HA -0.03 0.16 0.90 -0.75 4.36 4.64 1sqxG1 GLN 3 HB2 0.07 0.01 -0.11 -0.04 2.15 2.08 1sqxG1 GLN 3 HB3 0.06 0.01 0.02 -0.04 2.02 2.08 1sqxG1 GLN 3 HG2 0.05 -0.00 -0.14 -0.04 2.40 2.27 1sqxG1 GLN 3 HG3 0.04 -0.01 -0.61 -0.04 2.39 1.76 1sqxG1 GLN 3 HE21 0.12 -0.02 0.00 -0.04 6.97 7.04 1sqxG1 GLN 3 HE22 0.07 0.03 0.05 -0.04 7.69 7.80 1sqxG1 PHE 4 H 0.11 0.17 0.13 -0.55 8.34 8.20 1sqxG1 PHE 4 HA -0.01 -0.03 0.58 -0.75 4.62 4.40 1sqxG1 PHE 4 HB2 -0.02 0.03 0.14 -0.04 3.15 3.26 1sqxG1 PHE 4 HB3 -0.03 0.03 0.02 -0.04 3.06 3.04 1sqxG1 PHE 4 HD2 -0.01 -0.01 0.07 -0.04 7.28 7.29 1sqxG1 PHE 4 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1sqxG1 PHE 4 HZ -0.01 0.02 -0.00 -0.04 7.32 7.29 1sqxG1 GLY 5 H 0.11 0.08 0.22 -0.55 8.43 8.28 1sqxG1 GLY 5 HA2 -0.02 0.02 0.40 -0.51 4.01 3.89 1sqxG1 GLY 5 HA3 -0.11 0.20 0.76 -0.51 4.01 4.34 1sqxG1 HIS 6 H 0.02 0.34 -0.00 -0.55 8.41 8.23 1sqxG1 HIS 6 HA -0.01 0.18 0.76 -0.75 4.63 4.81 1sqxG1 HIS 6 HB2 -0.01 0.05 0.03 -0.04 3.26 3.29 1sqxG1 HIS 6 HB3 -0.02 -0.00 0.15 -0.04 3.20 3.29 1sqxG1 HIS 6 HD2 0.00 -0.00 -0.06 -0.04 6.97 6.86 1sqxG1 HIS 6 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.67 1sqxG1 LEU 7 H 0.02 -0.08 0.09 -0.55 8.37 7.85 1sqxG1 LEU 7 HA -0.02 0.11 0.27 -0.75 4.35 3.95 1sqxG1 LEU 7 HB2 -0.04 -0.08 0.17 -0.04 1.64 1.64 1sqxG1 LEU 7 HB3 -0.07 0.05 0.01 -0.04 1.64 1.58 1sqxG1 LEU 7 HG -0.16 0.01 -0.09 -0.04 1.64 1.36 1sqxG1 LEU 7 HD13 -0.42 -0.00 -0.04 -0.04 0.93 0.43 1sqxG1 LEU 7 HD23 -0.19 0.01 -0.18 -0.04 0.89 0.49 1sqxG1 THR 8 H 0.00 0.12 0.10 -0.55 8.28 7.96 1sqxG1 THR 8 HA 0.00 0.18 0.59 -0.75 4.39 4.41 1sqxG1 THR 8 HB -0.01 0.07 -0.29 -0.04 4.32 4.04 1sqxG1 THR 8 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.94 1sqxG1 ARG 9 H -0.01 0.19 0.12 -0.55 8.46 8.21 1sqxG1 ARG 9 HA -0.01 0.13 0.78 -0.75 4.34 4.49 1sqxG1 ARG 9 HB2 -0.01 0.03 -0.00 -0.04 1.90 1.89 1sqxG1 ARG 9 HB3 -0.01 -0.00 0.14 -0.04 1.80 1.88 1sqxG1 ARG 9 HG2 -0.03 -0.02 -0.26 -0.04 1.67 1.31 1sqxG1 ARG 9 HG3 -0.02 0.02 -0.03 -0.04 1.67 1.59 1sqxG1 ARG 9 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 1sqxG1 ARG 9 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1sqxG1 VAL 10 H -0.03 0.29 0.18 -0.55 8.24 8.13 1sqxG1 VAL 10 HA -0.04 0.16 0.79 -0.75 4.13 4.28 1sqxG1 VAL 10 HB -0.02 -0.01 0.02 -0.04 2.12 2.07 1sqxG1 VAL 10 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 1sqxG1 VAL 10 HG23 -0.01 0.00 -0.25 -0.04 0.95 0.65 1sqxG1 ARG 11 H -0.09 0.30 0.14 -0.55 8.46 8.25 1sqxG1 ARG 11 HA -0.23 0.14 0.90 -0.75 4.34 4.39 1sqxG1 ARG 11 HB2 -0.43 0.03 -0.01 -0.04 1.90 1.45 1sqxG1 ARG 11 HB3 -1.02 0.02 -0.01 -0.04 1.80 0.75 1sqxG1 ARG 11 HG2 -0.17 0.08 -0.22 -0.04 1.67 1.32 1sqxG1 ARG 11 HG3 -0.13 -0.04 -0.25 -0.04 1.67 1.20 1sqxG1 ARG 11 HD2 -0.07 0.01 -0.07 -0.04 3.22 3.05 1sqxG1 ARG 11 HD3 -0.09 0.01 -0.06 -0.04 3.22 3.05 1sqxG1 HIS 12 H -0.15 0.15 0.12 -0.55 8.41 7.99 1sqxG1 HIS 12 HA -0.01 0.02 0.25 -0.75 4.63 4.13 1sqxG1 HIS 12 HB2 -0.00 0.15 0.14 -0.04 3.26 3.51 1sqxG1 HIS 12 HB3 -0.00 -0.00 0.15 -0.04 3.20 3.30 1sqxG1 HIS 12 HD2 0.00 0.06 -0.11 -0.04 6.97 6.87 1sqxG1 HIS 12 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 1sqxG1 VAL 13 H -0.00 0.11 -0.13 -0.55 8.24 7.66 1sqxG1 VAL 13 HA 0.01 0.17 0.81 -0.75 4.13 4.37 1sqxG1 VAL 13 HB -0.02 -0.05 -0.06 -0.04 2.12 1.95 1sqxG1 VAL 13 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 1sqxG1 VAL 13 HG23 0.01 0.04 -0.24 -0.04 0.95 0.73 1sqxG1 ILE 14 H -0.04 0.21 0.13 -0.55 8.25 8.00 1sqxG1 ILE 14 HA -0.16 0.12 0.79 -0.75 4.18 4.18 1sqxG1 ILE 14 HB -0.18 0.01 0.09 -0.04 1.89 1.76 1sqxG1 ILE 14 HG12 -0.08 0.03 -0.10 -0.04 1.49 1.30 1sqxG1 ILE 14 HG13 -0.03 -0.07 -0.23 -0.04 1.21 0.84 1sqxG1 ILE 14 HG23 -0.59 0.00 -0.10 -0.04 0.93 0.20 1sqxG1 ILE 14 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1sqxG1 THR 15 H -0.21 0.22 0.10 -0.55 8.28 7.83 1sqxG1 THR 15 HA -0.12 0.14 0.75 -0.75 4.39 4.41 1sqxG1 THR 15 HB -0.08 -0.02 0.08 -0.04 4.32 4.26 1sqxG1 THR 15 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.01 1sqxG1 TYR 16 H 0.05 0.19 0.04 -0.55 8.29 8.02 1sqxG1 TYR 16 HA 0.00 0.13 0.83 -0.75 4.56 4.77 1sqxG1 TYR 16 HB2 0.00 0.00 0.10 -0.04 3.06 3.12 1sqxG1 TYR 16 HB3 0.00 0.04 0.04 -0.04 2.98 3.02 1sqxG1 TYR 16 HD2 0.01 0.03 -0.01 -0.04 7.15 7.13 1sqxG1 TYR 16 HE2 0.01 0.02 -0.04 -0.04 6.85 6.79 1sqxG1 SER 17 H 0.08 0.25 0.16 -0.55 8.46 8.41 1sqxG1 SER 17 HA 0.05 0.16 0.73 -0.75 4.49 4.67 1sqxG1 SER 17 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.89 1sqxG1 SER 17 HB3 0.01 0.07 -0.06 -0.04 3.93 3.91 1sqxG1 LEU 18 H 0.02 0.20 0.10 -0.55 8.37 8.15 1sqxG1 LEU 18 HA 0.03 0.14 0.85 -0.75 4.35 4.61 1sqxG1 LEU 18 HB2 0.02 -0.03 0.00 -0.04 1.64 1.59 1sqxG1 LEU 18 HB3 0.01 0.09 -0.07 -0.04 1.64 1.63 1sqxG1 LEU 18 HG 0.02 -0.06 0.10 -0.04 1.64 1.67 1sqxG1 LEU 18 HD13 0.02 0.03 -0.05 -0.04 0.93 0.89 1sqxG1 LEU 18 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1sqxG1 SER 19 H 0.04 0.12 0.11 -0.55 8.46 8.18 1sqxG1 SER 19 HA 0.05 0.17 0.58 -0.75 4.49 4.53 1sqxG1 SER 19 HB2 0.07 0.09 0.13 -0.04 3.95 4.19 1sqxG1 SER 19 HB3 0.08 -0.02 0.10 -0.04 3.93 4.05 1sqxG1 PRO 20 HA -0.12 0.13 0.41 -0.51 4.44 4.36 1sqxG1 PRO 20 HB2 -0.61 0.03 -0.10 -0.04 2.28 1.56 1sqxG1 PRO 20 HB3 -0.27 0.06 0.08 -0.04 2.02 1.85 1sqxG1 PRO 20 HG2 -0.09 0.05 0.07 -0.04 2.03 2.02 1sqxG1 PRO 20 HG3 -0.09 0.08 0.10 -0.04 2.03 2.08 1sqxG1 PRO 20 HD2 0.13 0.06 0.21 -0.04 3.68 4.04 1sqxG1 PRO 20 HD3 0.02 0.18 0.25 -0.04 3.65 4.06 1sqxG1 PHE 21 H 0.21 0.04 -0.34 -0.55 8.34 7.70 1sqxG1 PHE 21 HA -0.02 0.20 0.65 -0.75 4.62 4.70 1sqxG1 PHE 21 HB2 -0.01 -0.03 -0.01 -0.04 3.15 3.05 1sqxG1 PHE 21 HB3 -0.01 0.04 0.08 -0.04 3.06 3.13 1sqxG1 PHE 21 HD2 -0.01 -0.01 0.01 -0.04 7.28 7.23 1sqxG1 PHE 21 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1sqxG1 PHE 21 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26 1sqxG1 GLU 22 H 0.07 0.26 -0.35 -0.55 8.60 8.04 1sqxG1 GLU 22 HA 0.05 0.15 0.72 -0.75 4.29 4.46 1sqxG1 GLU 22 HB2 0.04 0.14 0.09 -0.04 2.09 2.32 1sqxG1 GLU 22 HB3 0.03 -0.01 0.08 -0.04 1.99 2.06 1sqxG1 GLU 22 HG2 0.07 -0.11 -0.06 -0.04 2.34 2.21 1sqxG1 GLU 22 HG3 0.04 -0.04 0.05 -0.04 2.34 2.35 1sqxG1 GLN 23 H -0.01 0.23 -0.33 -0.55 8.47 7.81 1sqxG1 GLN 23 HA -0.01 0.15 0.74 -0.75 4.36 4.48 1sqxG1 GLN 23 HB2 -0.03 -0.01 0.02 -0.04 2.15 2.09 1sqxG1 GLN 23 HB3 -0.01 -0.03 -0.24 -0.04 2.02 1.70 1sqxG1 GLN 23 HG2 -0.03 0.19 -0.06 -0.04 2.40 2.46 1sqxG1 GLN 23 HG3 -0.07 0.05 -0.19 -0.04 2.39 2.15 1sqxG1 GLN 23 HE21 -0.01 -0.06 -0.06 -0.04 6.97 6.80 1sqxG1 GLN 23 HE22 -0.02 0.10 -0.53 -0.04 7.69 7.20 1sqxG1 ARG 24 H -0.03 0.11 0.10 -0.55 8.46 8.08 1sqxG1 ARG 24 HA -0.05 0.15 0.74 -0.75 4.34 4.42 1sqxG1 ARG 24 HB2 -0.04 -0.07 -0.29 -0.04 1.90 1.46 1sqxG1 ARG 24 HB3 -0.02 0.01 0.02 -0.04 1.80 1.77 1sqxG1 ARG 24 HG2 -0.03 0.05 -0.01 -0.04 1.67 1.64 1sqxG1 ARG 24 HG3 -0.03 -0.04 0.10 -0.04 1.67 1.65 1sqxG1 ARG 24 HD2 -0.11 -0.02 0.10 -0.04 3.22 3.15 1sqxG1 ARG 24 HD3 -0.06 0.06 0.02 -0.04 3.22 3.19 1sqxG1 ALA 25 H -0.12 0.16 0.14 -0.55 8.40 8.04 1sqxG1 ALA 25 HA -0.30 0.13 0.54 -0.75 4.34 3.97 1sqxG1 ALA 25 HB3 -0.45 0.01 0.09 -0.04 1.41 1.02 1sqxG1 PHE 26 H -0.02 0.06 -0.23 -0.55 8.34 7.60 1sqxG1 PHE 26 HA -0.08 0.23 0.77 -0.75 4.62 4.79 1sqxG1 PHE 26 HB2 -0.18 -0.00 0.14 -0.04 3.15 3.07 1sqxG1 PHE 26 HB3 -0.32 -0.08 0.08 -0.04 3.06 2.71 1sqxG1 PHE 26 HD2 -0.65 -0.02 -0.02 -0.04 7.28 6.56 1sqxG1 PHE 26 HE2 -0.28 0.02 -0.03 -0.04 7.38 7.05 1sqxG1 PHE 26 HZ -0.18 0.02 -0.03 -0.04 7.32 7.09 1sqxG1 PRO 27 HA -0.06 0.04 0.20 -0.51 4.44 4.10 1sqxG1 PRO 27 HB2 0.07 -0.04 0.07 -0.04 2.28 2.34 1sqxG1 PRO 27 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1sqxG1 PRO 27 HG2 0.01 0.05 0.00 -0.04 2.03 2.04 1sqxG1 PRO 27 HG3 -0.04 0.27 -0.04 -0.04 2.03 2.18 1sqxG1 PRO 27 HD2 0.07 0.03 -0.00 -0.04 3.68 3.74 1sqxG1 PRO 27 HD3 -0.07 0.40 -0.35 -0.04 3.65 3.60 1sqxG1 HIS 28 H 0.13 0.18 -0.19 -0.55 8.41 7.98 1sqxG1 HIS 28 HA 0.08 0.17 0.69 -0.75 4.63 4.81 1sqxG1 HIS 28 HB2 0.04 0.03 0.03 -0.04 3.26 3.32 1sqxG1 HIS 28 HB3 0.04 -0.13 0.13 -0.04 3.20 3.21 1sqxG1 HIS 28 HD2 0.05 -0.08 0.07 -0.04 6.97 6.97 1sqxG1 HIS 28 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 1sqxG1 TYR 29 H 0.15 0.30 -0.07 -0.55 8.29 8.12 1sqxG1 TYR 29 HA -0.05 0.10 0.01 -0.75 4.56 3.86 1sqxG1 TYR 29 HB2 -0.04 0.04 -0.00 -0.04 3.06 3.02 1sqxG1 TYR 29 HB3 -0.48 -0.01 0.07 -0.04 2.98 2.52 1sqxG1 TYR 29 HD2 -0.77 -0.01 -0.03 -0.04 7.15 6.29 1sqxG1 TYR 29 HE2 -0.12 0.03 -0.01 -0.04 6.85 6.71 1sqxG1 PHE 30 H 0.08 0.08 0.04 -0.55 8.34 7.98 1sqxG1 PHE 30 HA -0.14 0.16 0.88 -0.75 4.62 4.76 1sqxG1 PHE 30 HB2 0.03 0.01 0.10 -0.04 3.15 3.25 1sqxG1 PHE 30 HB3 -0.02 0.06 0.06 -0.04 3.06 3.13 1sqxG1 PHE 30 HD2 0.00 -0.00 0.03 -0.04 7.28 7.27 1sqxG1 PHE 30 HE2 0.06 0.04 -0.01 -0.04 7.38 7.42 1sqxG1 PHE 30 HZ 0.09 0.04 -0.01 -0.04 7.32 7.39 1sqxG1 SER 31 H 0.19 0.01 -0.10 -0.55 8.46 8.01 1sqxG1 SER 31 HA 0.08 0.10 0.28 -0.75 4.49 4.20 1sqxG1 SER 31 HB2 0.06 0.07 -0.03 -0.04 3.95 4.01 1sqxG1 SER 31 HB3 0.06 0.06 0.07 -0.04 3.93 4.08 1sqxG1 LYS 32 H 0.06 0.31 -0.18 -0.55 8.42 8.05 1sqxG1 LYS 32 HA 0.00 0.18 0.83 -0.75 4.32 4.59 1sqxG1 LYS 32 HB2 0.06 0.15 0.11 -0.04 1.87 2.15 1sqxG1 LYS 32 HB3 0.02 -0.00 -0.02 -0.04 1.79 1.74 1sqxG1 LYS 32 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 1sqxG1 LYS 32 HG3 -0.02 -0.02 -0.13 -0.04 1.46 1.25 1sqxG1 LYS 32 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.56 1sqxG1 LYS 32 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 1sqxG1 LYS 32 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1sqxG1 LYS 32 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1sqxG1 GLY 33 H -0.05 0.04 -0.34 -0.55 8.43 7.53 1sqxG1 GLY 33 HA2 -0.09 0.01 0.33 -0.51 4.01 3.76 1sqxG1 GLY 33 HA3 -0.23 0.30 0.40 -0.51 4.01 3.97 1sqxG1 ILE 34 H -0.02 0.34 0.07 -0.55 8.25 8.10 1sqxG1 ILE 34 HA -0.01 -0.01 0.54 -0.75 4.18 3.95 1sqxG1 ILE 34 HB 0.03 0.13 0.11 -0.04 1.89 2.11 1sqxG1 ILE 34 HG12 0.06 -0.02 0.07 -0.04 1.49 1.56 1sqxG1 ILE 34 HG13 0.08 -0.05 0.18 -0.04 1.21 1.39 1sqxG1 ILE 34 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.86 1sqxG1 ILE 34 HD13 0.09 0.01 0.03 -0.04 0.88 0.96 1sqxG1 PRO 35 HA -0.00 -0.00 0.32 -0.51 4.44 4.24 1sqxG1 PRO 35 HB2 -0.00 0.12 0.04 -0.04 2.28 2.39 1sqxG1 PRO 35 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.05 1sqxG1 PRO 35 HG2 0.00 0.23 0.13 -0.04 2.03 2.35 1sqxG1 PRO 35 HG3 0.00 -0.03 0.07 -0.04 2.03 2.03 1sqxG1 PRO 35 HD2 0.00 -0.01 -0.61 -0.04 3.68 3.03 1sqxG1 PRO 35 HD3 0.01 0.08 0.01 -0.04 3.65 3.72 1sqxG1 ASN 36 H -0.01 0.37 -0.46 -0.55 8.53 7.89 1sqxG1 ASN 36 HA -0.01 0.01 0.41 -0.75 4.76 4.42 1sqxG1 ASN 36 HB2 -0.02 0.22 0.22 -0.04 2.88 3.26 1sqxG1 ASN 36 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 1sqxG1 ASN 36 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.93 1sqxG1 ASN 36 HD22 -0.01 0.05 -0.03 -0.04 7.74 7.72 1sqxG1 VAL 37 H -0.02 0.51 0.11 -0.55 8.24 8.29 1sqxG1 VAL 37 HA -0.01 -0.00 0.39 -0.75 4.13 3.76 1sqxG1 VAL 37 HB -0.01 -0.01 0.12 -0.04 2.12 2.17 1sqxG1 VAL 37 HG13 -0.02 0.10 0.16 -0.04 0.97 1.16 1sqxG1 VAL 37 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.83 1sqxG1 LEU 38 H -0.01 0.50 -0.09 -0.55 8.37 8.23 1sqxG1 LEU 38 HA -0.00 -0.02 0.42 -0.75 4.35 4.00 1sqxG1 LEU 38 HB2 -0.00 0.14 0.09 -0.04 1.64 1.83 1sqxG1 LEU 38 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.62 1sqxG1 LEU 38 HG -0.00 0.03 0.05 -0.04 1.64 1.68 1sqxG1 LEU 38 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.73 1sqxG1 LEU 38 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 1sqxG1 ARG 39 H -0.00 0.47 -0.14 -0.55 8.46 8.23 1sqxG1 ARG 39 HA 0.00 -0.03 0.41 -0.75 4.34 3.96 1sqxG1 ARG 39 HB2 -0.00 0.09 0.18 -0.04 1.90 2.12 1sqxG1 ARG 39 HB3 -0.00 0.15 0.23 -0.04 1.80 2.14 1sqxG1 ARG 39 HG2 0.00 -0.03 -0.06 -0.04 1.67 1.54 1sqxG1 ARG 39 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 1sqxG1 ARG 39 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1sqxG1 ARG 39 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 1sqxG1 ARG 40 H -0.00 0.64 -0.00 -0.55 8.46 8.54 1sqxG1 ARG 40 HA 0.00 0.01 0.48 -0.75 4.34 4.08 1sqxG1 ARG 40 HB2 0.00 0.10 0.15 -0.04 1.90 2.10 1sqxG1 ARG 40 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 1sqxG1 ARG 40 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 1sqxG1 ARG 40 HG3 -0.00 0.09 -0.13 -0.04 1.67 1.58 1sqxG1 ARG 40 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1sqxG1 ARG 40 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 1sqxG1 THR 41 H 0.00 0.61 -0.09 -0.55 8.28 8.25 1sqxG1 THR 41 HA 0.01 -0.01 0.45 -0.75 4.39 4.08 1sqxG1 THR 41 HB 0.00 0.09 0.22 -0.04 4.32 4.59 1sqxG1 THR 41 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.14 1sqxG1 ARG 42 H 0.00 0.72 0.10 -0.55 8.46 8.74 1sqxG1 ARG 42 HA 0.01 -0.04 0.44 -0.75 4.34 3.99 1sqxG1 ARG 42 HB2 0.00 0.18 0.19 -0.04 1.90 2.24 1sqxG1 ARG 42 HB3 0.00 0.09 0.10 -0.04 1.80 1.95 1sqxG1 ARG 42 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 1sqxG1 ARG 42 HG3 0.00 -0.04 0.07 -0.04 1.67 1.66 1sqxG1 ARG 42 HD2 0.00 0.02 0.00 -0.04 3.22 3.20 1sqxG1 ARG 42 HD3 0.00 -0.03 0.00 -0.04 3.22 3.16 1sqxG1 ALA 43 H 0.01 0.47 -0.26 -0.55 8.40 8.08 1sqxG1 ALA 43 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 1sqxG1 ALA 43 HB3 0.01 0.05 0.14 -0.04 1.41 1.57 1sqxG1 CYS 44 H 0.01 0.39 -0.28 -0.55 8.50 8.07 1sqxG1 CYS 44 HA 0.02 0.17 0.90 -0.75 4.58 4.92 1sqxG1 CYS 44 HB2 0.02 -0.06 0.09 -0.04 2.97 2.98 1sqxG1 CYS 44 HB3 0.01 0.06 -0.00 -0.04 2.97 3.00 1sqxG1 ILE 45 H 0.02 0.62 0.17 -0.55 8.25 8.50 1sqxG1 ILE 45 HA 0.03 -0.03 0.45 -0.75 4.18 3.88 1sqxG1 ILE 45 HB 0.02 -0.04 -0.01 -0.04 1.89 1.83 1sqxG1 ILE 45 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.39 1sqxG1 ILE 45 HG13 0.01 0.12 0.20 -0.04 1.21 1.49 1sqxG1 ILE 45 HG23 0.02 0.01 0.03 -0.04 0.93 0.95 1sqxG1 ILE 45 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 1sqxG1 LEU 46 H 0.02 0.24 -0.18 -0.55 8.37 7.90 1sqxG1 LEU 46 HA 0.02 0.06 0.47 -0.75 4.35 4.14 1sqxG1 LEU 46 HB2 0.01 0.06 0.05 -0.04 1.64 1.72 1sqxG1 LEU 46 HB3 0.01 0.01 0.08 -0.04 1.64 1.70 1sqxG1 LEU 46 HG 0.01 0.02 0.04 -0.04 1.64 1.67 1sqxG1 LEU 46 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1sqxG1 LEU 46 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1sqxG1 ARG 47 H 0.02 0.27 -0.31 -0.55 8.46 7.88 1sqxG1 ARG 47 HA 0.00 0.12 0.70 -0.75 4.34 4.41 1sqxG1 ARG 47 HB2 0.02 0.12 0.18 -0.04 1.90 2.17 1sqxG1 ARG 47 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 1sqxG1 ARG 47 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 1sqxG1 ARG 47 HG3 0.01 -0.02 -0.08 -0.04 1.67 1.54 1sqxG1 ARG 47 HD2 0.01 -0.12 0.06 -0.04 3.22 3.13 1sqxG1 ARG 47 HD3 0.01 0.03 0.14 -0.04 3.22 3.36 1sqxG1 VAL 48 H 0.04 0.35 0.08 -0.55 8.24 8.16 1sqxG1 VAL 48 HA 0.07 0.12 0.59 -0.75 4.13 4.15 1sqxG1 VAL 48 HB 0.10 -0.03 0.09 -0.04 2.12 2.24 1sqxG1 VAL 48 HG13 0.25 -0.02 -0.03 -0.04 0.97 1.13 1sqxG1 VAL 48 HG23 0.06 0.05 0.00 -0.04 0.95 1.02 1sqxG1 ALA 49 H 0.08 0.47 0.17 -0.55 8.40 8.58 1sqxG1 ALA 49 HA 0.27 -0.02 0.29 -0.75 4.34 4.13 1sqxG1 ALA 49 HB3 0.08 0.02 0.12 -0.04 1.41 1.58 1sqxG1 PRO 50 HA 0.06 -0.06 0.36 -0.51 4.44 4.29 1sqxG1 PRO 50 HB2 0.00 0.11 -0.01 -0.04 2.28 2.35 1sqxG1 PRO 50 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 1sqxG1 PRO 50 HG2 0.02 0.24 0.10 -0.04 2.03 2.34 1sqxG1 PRO 50 HG3 0.03 -0.06 0.07 -0.04 2.03 2.03 1sqxG1 PRO 50 HD2 0.03 0.21 -0.37 -0.04 3.68 3.50 1sqxG1 PRO 50 HD3 0.04 0.19 0.17 -0.04 3.65 4.02 1sqxG1 PRO 51 HA -0.05 0.06 0.72 -0.51 4.44 4.66 1sqxG1 PRO 51 HB2 -0.55 0.07 0.03 -0.04 2.28 1.78 1sqxG1 PRO 51 HB3 -0.21 -0.01 0.10 -0.04 2.02 1.85 1sqxG1 PRO 51 HG2 -0.18 0.13 0.07 -0.04 2.03 2.01 1sqxG1 PRO 51 HG3 -0.10 -0.01 0.04 -0.04 2.03 1.93 1sqxG1 PRO 51 HD2 -0.08 0.38 -0.29 -0.04 3.68 3.65 1sqxG1 PRO 51 HD3 -0.04 0.13 -0.08 -0.04 3.65 3.62 1sqxG1 PHE 52 H 0.03 0.47 -0.05 -0.55 8.34 8.23 1sqxG1 PHE 52 HA 0.16 0.04 0.53 -0.75 4.62 4.61 1sqxG1 PHE 52 HB2 0.05 0.14 0.17 -0.04 3.15 3.47 1sqxG1 PHE 52 HB3 0.08 -0.05 0.03 -0.04 3.06 3.08 1sqxG1 PHE 52 HD2 -0.03 0.02 -0.00 -0.04 7.28 7.22 1sqxG1 PHE 52 HE2 -0.06 -0.01 -0.00 -0.04 7.38 7.26 1sqxG1 PHE 52 HZ -0.04 -0.01 -0.00 -0.04 7.32 7.23 1sqxG1 VAL 53 H 0.21 0.53 0.07 -0.55 8.24 8.50 1sqxG1 VAL 53 HA 0.26 0.06 0.78 -0.75 4.13 4.48 1sqxG1 VAL 53 HB 0.12 0.04 -0.04 -0.04 2.12 2.20 1sqxG1 VAL 53 HG13 0.11 -0.01 0.04 -0.04 0.97 1.08 1sqxG1 VAL 53 HG23 0.09 0.01 -0.03 -0.04 0.95 0.99 1sqxG1 ALA 54 H 0.11 0.44 -0.25 -0.55 8.40 8.15 1sqxG1 ALA 54 HA 0.07 -0.01 0.49 -0.75 4.34 4.14 1sqxG1 ALA 54 HB3 0.04 0.05 0.18 -0.04 1.41 1.64 1sqxG1 PHE 55 H 0.27 0.50 -0.07 -0.55 8.34 8.49 1sqxG1 PHE 55 HA 0.09 0.03 0.60 -0.75 4.62 4.59 1sqxG1 PHE 55 HB2 0.10 0.01 0.12 -0.04 3.15 3.33 1sqxG1 PHE 55 HB3 0.20 0.09 0.22 -0.04 3.06 3.53 1sqxG1 PHE 55 HD2 0.13 0.05 -0.02 -0.04 7.28 7.40 1sqxG1 PHE 55 HE2 -0.02 -0.00 -0.03 -0.04 7.38 7.28 1sqxG1 PHE 55 HZ -0.07 0.00 -0.02 -0.04 7.32 7.18 1sqxG1 TYR 56 H 0.37 0.57 -0.14 -0.55 8.29 8.54 1sqxG1 TYR 56 HA -0.16 -0.01 0.46 -0.75 4.56 4.10 1sqxG1 TYR 56 HB2 0.15 0.05 0.19 -0.04 3.06 3.41 1sqxG1 TYR 56 HB3 0.10 0.07 0.28 -0.04 2.98 3.38 1sqxG1 TYR 56 HD2 0.05 0.02 -0.01 -0.04 7.15 7.17 1sqxG1 TYR 56 HE2 0.08 0.00 -0.01 -0.04 6.85 6.88 1sqxG1 LEU 57 H 0.10 0.72 -0.07 -0.55 8.37 8.57 1sqxG1 LEU 57 HA -0.12 0.01 0.54 -0.75 4.35 4.03 1sqxG1 LEU 57 HB2 0.02 0.09 0.13 -0.04 1.64 1.83 1sqxG1 LEU 57 HB3 0.00 -0.04 0.04 -0.04 1.64 1.60 1sqxG1 LEU 57 HG 0.16 0.13 0.03 -0.04 1.64 1.91 1sqxG1 LEU 57 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 1sqxG1 LEU 57 HD23 0.09 -0.02 0.00 -0.04 0.89 0.93 1sqxG1 VAL 58 H -0.03 0.45 -0.13 -0.55 8.24 7.97 1sqxG1 VAL 58 HA 0.09 0.01 0.45 -0.75 4.13 3.92 1sqxG1 VAL 58 HB -0.02 0.12 0.18 -0.04 2.12 2.36 1sqxG1 VAL 58 HG13 0.08 -0.02 0.00 -0.04 0.97 1.00 1sqxG1 VAL 58 HG23 -0.02 0.04 0.09 -0.04 0.95 1.02 1sqxG1 TYR 59 H -0.22 0.63 -0.13 -0.55 8.29 8.01 1sqxG1 TYR 59 HA -0.22 0.01 0.52 -0.75 4.56 4.12 1sqxG1 TYR 59 HB2 -0.99 0.02 0.08 -0.04 3.06 2.12 1sqxG1 TYR 59 HB3 -0.54 0.12 0.19 -0.04 2.98 2.71 1sqxG1 TYR 59 HD2 -0.16 0.03 -0.03 -0.04 7.15 6.95 1sqxG1 TYR 59 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.82 1sqxG1 THR 60 H -0.20 0.60 -0.06 -0.55 8.28 8.08 1sqxG1 THR 60 HA -0.31 0.01 0.45 -0.75 4.39 3.78 1sqxG1 THR 60 HB -0.20 0.04 0.23 -0.04 4.32 4.35 1sqxG1 THR 60 HG23 -0.10 -0.02 0.02 -0.04 1.22 1.08 1sqxG1 TRP 61 H 0.10 0.65 -0.01 -0.55 7.97 8.16 1sqxG1 TRP 61 HA -0.09 -0.00 0.33 -0.75 4.62 4.10 1sqxG1 TRP 61 HB2 -0.07 0.01 0.12 -0.04 3.23 3.24 1sqxG1 TRP 61 HB3 -0.08 0.07 0.14 -0.04 3.23 3.32 1sqxG1 TRP 61 HD1 -0.04 -0.01 0.02 -0.04 7.22 7.15 1sqxG1 TRP 61 HE1 -0.02 0.00 -0.01 -0.04 10.20 10.13 1sqxG1 TRP 61 HE3 -0.05 0.10 -0.09 -0.04 7.59 7.51 1sqxG1 TRP 61 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.38 1sqxG1 TRP 61 HZ3 -0.02 0.01 -0.02 -0.04 7.13 7.06 1sqxG1 TRP 61 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.13 1sqxG1 GLY 62 H 0.06 0.47 -0.27 -0.55 8.43 8.14 1sqxG1 GLY 62 HA2 -0.40 -0.02 0.39 -0.51 4.01 3.48 1sqxG1 GLY 62 HA3 -0.04 0.14 0.35 -0.51 4.01 3.94 1sqxG1 THR 63 H -0.31 0.60 -0.02 -0.55 8.28 8.01 1sqxG1 THR 63 HA -0.12 0.01 0.54 -0.75 4.39 4.07 1sqxG1 THR 63 HB -0.38 0.11 0.17 -0.04 4.32 4.18 1sqxG1 THR 63 HG23 -0.14 -0.02 -0.02 -0.04 1.22 0.99 1sqxG1 GLN 64 H -0.26 0.49 -0.15 -0.55 8.47 8.01 1sqxG1 GLN 64 HA -0.16 0.00 0.39 -0.75 4.36 3.85 1sqxG1 GLN 64 HB2 -0.22 0.20 0.20 -0.04 2.15 2.29 1sqxG1 GLN 64 HB3 -0.23 -0.01 -0.00 -0.04 2.02 1.73 1sqxG1 GLN 64 HG2 -0.10 -0.04 0.05 -0.04 2.40 2.27 1sqxG1 GLN 64 HG3 -0.11 -0.00 0.04 -0.04 2.39 2.28 1sqxG1 GLN 64 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.88 1sqxG1 GLN 64 HE22 -0.05 -0.00 -0.01 -0.04 7.69 7.58 1sqxG1 GLU 65 H -0.58 0.63 -0.04 -0.55 8.60 8.07 1sqxG1 GLU 65 HA -0.37 -0.00 0.40 -0.75 4.29 3.55 1sqxG1 GLU 65 HB2 -1.52 0.03 0.14 -0.04 2.09 0.69 1sqxG1 GLU 65 HB3 -0.99 0.08 0.18 -0.04 1.99 1.21 1sqxG1 GLU 65 HG2 -0.80 -0.03 -0.01 -0.04 2.34 1.46 1sqxG1 GLU 65 HG3 -0.34 0.01 -0.14 -0.04 2.34 1.82 1sqxG1 PHE 66 H -0.13 0.54 -0.12 -0.55 8.34 8.08 1sqxG1 PHE 66 HA -0.15 0.01 0.49 -0.75 4.62 4.21 1sqxG1 PHE 66 HB2 -0.15 -0.00 0.13 -0.04 3.15 3.08 1sqxG1 PHE 66 HB3 -0.17 0.11 0.18 -0.04 3.06 3.14 1sqxG1 PHE 66 HD2 -0.08 0.01 -0.01 -0.04 7.28 7.16 1sqxG1 PHE 66 HE2 -0.04 -0.02 -0.02 -0.04 7.38 7.26 1sqxG1 PHE 66 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 1sqxG1 GLU 67 H -0.11 0.50 -0.14 -0.55 8.60 8.31 1sqxG1 GLU 67 HA -0.32 0.00 0.46 -0.75 4.29 3.68 1sqxG1 GLU 67 HB2 -0.12 0.16 0.23 -0.04 2.09 2.31 1sqxG1 GLU 67 HB3 -0.12 -0.03 -0.02 -0.04 1.99 1.77 1sqxG1 GLU 67 HG2 -0.09 -0.04 0.05 -0.04 2.34 2.21 1sqxG1 GLU 67 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 1sqxG1 LYS 68 H -0.18 0.52 -0.07 -0.55 8.42 8.13 1sqxG1 LYS 68 HA -0.12 0.01 0.33 -0.75 4.32 3.79 1sqxG1 LYS 68 HB2 -0.15 0.08 0.14 -0.04 1.87 1.90 1sqxG1 LYS 68 HB3 -0.10 -0.04 0.01 -0.04 1.79 1.63 1sqxG1 LYS 68 HG2 -0.09 -0.05 0.02 -0.04 1.46 1.30 1sqxG1 LYS 68 HG3 -0.12 0.14 0.06 -0.04 1.46 1.50 1sqxG1 LYS 68 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 1sqxG1 LYS 68 HD3 -0.06 -0.05 -0.02 -0.04 1.68 1.50 1sqxG1 LYS 68 HE2 -0.18 0.14 -0.32 -0.04 2.99 2.59 1sqxG1 LYS 68 HE3 -0.12 -0.03 -0.07 -0.04 2.99 2.73 1sqxG1 SER 69 H -0.19 0.36 -0.29 -0.55 8.46 7.78 1sqxG1 SER 69 HA -0.10 0.03 0.37 -0.75 4.49 4.04 1sqxG1 SER 69 HB2 -0.13 0.24 0.21 -0.04 3.95 4.23 1sqxG1 SER 69 HB3 -0.12 -0.03 -0.03 -0.04 3.93 3.72 1sqxG1 LYS 70 H -0.27 0.34 -0.30 -0.55 8.42 7.62 1sqxG1 LYS 70 HA -0.13 0.10 0.76 -0.75 4.32 4.29 1sqxG1 LYS 70 HB2 -0.42 0.13 0.14 -0.04 1.87 1.68 1sqxG1 LYS 70 HB3 -0.20 -0.06 0.22 -0.04 1.79 1.71 1sqxG1 LYS 70 HG2 -0.12 -0.06 0.06 -0.04 1.46 1.31 1sqxG1 LYS 70 HG3 -0.16 0.01 -0.03 -0.04 1.46 1.24 1sqxG1 LYS 70 HD2 -0.16 -0.03 -0.00 -0.04 1.69 1.46 1sqxG1 LYS 70 HD3 -0.61 0.07 0.03 -0.04 1.68 1.12 1sqxG1 LYS 70 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.89 1sqxG1 LYS 70 HE3 -0.09 -0.00 0.03 -0.04 2.99 2.89 1sqxG1 ARG 71 H -0.11 0.42 -0.45 -0.55 8.46 7.77 1sqxG1 ARG 71 HA -0.07 0.02 0.54 -0.75 4.34 4.07 1sqxG1 ARG 71 HB2 -0.08 0.16 0.12 -0.04 1.90 2.06 1sqxG1 ARG 71 HB3 -0.06 0.02 0.09 -0.04 1.80 1.81 1sqxG1 ARG 71 HG2 -0.07 -0.03 0.09 -0.04 1.67 1.61 1sqxG1 ARG 71 HG3 -0.11 0.13 -0.17 -0.04 1.67 1.48 1sqxG1 ARG 71 HD2 -0.08 -0.02 -0.02 -0.04 3.22 3.06 1sqxG1 ARG 71 HD3 -0.06 -0.02 0.02 -0.04 3.22 3.12 1sqxG1 LYS 72 H -0.04 0.06 0.08 -0.55 8.42 7.96 1sqxG1 LYS 72 HA -0.04 0.20 0.76 -0.75 4.32 4.49 1sqxG1 LYS 72 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 1sqxG1 LYS 72 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 1sqxG1 LYS 72 HG2 -0.03 0.02 -0.12 -0.04 1.46 1.29 1sqxG1 LYS 72 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.34 1sqxG1 LYS 72 HD2 -0.03 0.05 0.08 -0.04 1.69 1.75 1sqxG1 LYS 72 HD3 -0.03 0.04 -0.03 -0.04 1.68 1.62 1sqxG1 LYS 72 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1sqxG1 LYS 72 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.83 1sqxG1 ASN 73 H -0.02 0.10 0.05 -0.55 8.53 8.11 1sqxG1 ASN 73 HA -0.02 0.05 -0.14 -0.75 4.76 3.90 1sqxG1 ASN 73 HB2 -0.02 0.13 0.23 -0.04 2.88 3.17 1sqxG1 ASN 73 HB3 -0.02 0.01 0.14 -0.04 2.79 2.88 1sqxG1 ASN 73 HD21 -0.02 -0.05 0.02 -0.04 7.03 6.94 1sqxG1 ASN 73 HD22 -0.02 0.10 0.08 -0.04 7.74 7.86 1sqxG1 PRO 74 HA -0.01 0.14 0.77 -0.51 4.44 4.82 1sqxG1 PRO 74 HB2 -0.01 0.02 0.14 -0.04 2.28 2.39 1sqxG1 PRO 74 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 1sqxG1 PRO 74 HG2 -0.01 0.05 0.13 -0.04 2.03 2.15 1sqxG1 PRO 74 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1sqxG1 PRO 74 HD2 -0.01 0.11 0.12 -0.04 3.68 3.86 1sqxG1 PRO 74 HD3 -0.01 0.12 0.21 -0.04 3.65 3.92 1sqxG1 ALA 75 H -0.01 0.27 0.03 -0.55 8.40 8.14 1sqxG1 ALA 75 HA -0.01 0.17 0.51 -0.75 4.34 4.26 1sqxG1 ALA 75 HB3 -0.01 0.04 -0.13 -0.04 1.41 1.26