============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 15 1.000 25.084 49.810 88.914 -99.200 -91.000 PHE 26 1.000 30.138 49.411 90.842 -99.200 -91.000 PHE 30 1.000 25.501 49.811 95.353 -99.200 -91.000 HIS 48 0.900 13.777 50.279 91.772 -99.200 -91.000 TRP 53 1.040 27.872 54.290 90.683 -99.200 -91.000 TRP6 53 1.020 29.477 53.869 92.402 -99.200 -91.000 TRP 63 1.040 33.621 67.643 99.486 -99.200 -91.000 TRP6 63 1.020 35.292 66.036 98.980 -99.200 -91.000 PHE 68 1.000 31.904 74.741 103.231 -99.200 -91.000 HIS 79 0.900 33.155 56.189 95.197 -99.200 -91.000 TRP 89 1.040 6.437 60.032 104.724 -99.200 -91.000 TRP6 89 1.020 7.886 60.247 106.638 -99.200 -91.000 TYR 103 0.840 37.516 67.317 104.741 -99.200 -91.000 HIS 110 0.900 17.860 70.554 99.651 -99.200 -91.000 HIS 115 0.900 14.052 53.940 87.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ne1A1 GLY 2 HA2 -0.01 0.02 0.30 -0.51 4.01 3.82 3ne1A1 GLY 2 HA3 -0.01 -0.03 0.22 -0.51 4.01 3.69 3ne1A1 ILE 3 H -0.01 0.14 0.11 -0.55 8.25 7.94 3ne1A1 ILE 3 HA -0.03 0.15 0.52 -0.75 4.18 4.06 3ne1A1 ILE 3 HB -0.01 -0.03 0.18 -0.04 1.89 1.99 3ne1A1 ILE 3 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.78 3ne1A1 VAL 4 H -0.09 0.30 0.23 -0.55 8.24 8.13 3ne1A1 VAL 4 HA -0.05 0.03 0.67 -0.75 4.13 4.03 3ne1A1 VAL 4 HB -0.12 0.01 -0.09 -0.04 2.12 1.88 3ne1A1 VAL 4 HG13 -0.12 -0.03 -0.19 -0.04 0.97 0.59 3ne1A1 VAL 4 HG23 -0.42 0.01 -0.17 -0.04 0.95 0.32 3ne1A1 GLY 5 H -0.02 0.29 0.06 -0.55 8.43 8.21 3ne1A1 GLY 5 HA2 -0.00 0.17 0.64 -0.51 4.01 4.31 3ne1A1 GLY 5 HA3 0.01 0.08 0.09 -0.51 4.01 3.68 3ne1A1 VAL 6 H 0.00 0.35 0.25 -0.55 8.24 8.29 3ne1A1 VAL 6 HA 0.01 0.27 1.07 -0.75 4.13 4.73 3ne1A1 VAL 6 HB -0.00 -0.01 -0.10 -0.04 2.12 1.97 3ne1A1 VAL 6 HG13 -0.00 -0.00 -0.02 -0.04 0.97 0.90 3ne1A1 VAL 6 HG23 -0.01 0.00 -0.25 -0.04 0.95 0.66 3ne1A1 GLY 7 H 0.01 0.40 0.42 -0.55 8.43 8.71 3ne1A1 GLY 7 HA2 0.01 0.19 1.04 -0.51 4.01 4.73 3ne1A1 GLY 7 HA3 0.01 0.33 0.31 -0.51 4.01 4.15 3ne1A1 ILE 8 H 0.00 0.25 0.20 -0.55 8.25 8.16 3ne1A1 ILE 8 HA 0.00 0.28 0.97 -0.75 4.18 4.68 3ne1A1 ILE 8 HB 0.01 0.00 -0.02 -0.04 1.89 1.84 3ne1A1 ILE 8 HG23 0.01 -0.02 0.02 -0.04 0.93 0.90 3ne1A1 ASP 9 H 0.01 0.60 0.35 -0.55 8.40 8.81 3ne1A1 ASP 9 HA 0.02 0.20 0.94 -0.75 4.63 5.03 3ne1A1 ASP 9 HB2 -0.02 -0.02 -0.25 -0.04 2.71 2.38 3ne1A1 ASP 9 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 3ne1A1 LEU 10 H 0.05 0.17 0.21 -0.55 8.37 8.26 3ne1A1 LEU 10 HA 0.05 0.38 1.31 -0.75 4.35 5.34 3ne1A1 LEU 10 HB2 0.05 -0.03 0.08 -0.04 1.64 1.70 3ne1A1 LEU 10 HB3 0.06 -0.03 0.06 -0.04 1.64 1.68 3ne1A1 LEU 10 HG 0.04 0.01 -0.04 -0.04 1.64 1.61 3ne1A1 LEU 10 HD13 0.03 0.03 -0.21 -0.04 0.93 0.74 3ne1A1 LEU 10 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.83 3ne1A1 VAL 11 H 0.07 0.46 0.33 -0.55 8.24 8.56 3ne1A1 VAL 11 HA 0.15 0.08 0.63 -0.75 4.13 4.23 3ne1A1 VAL 11 HB 0.09 0.03 0.00 -0.04 2.12 2.21 3ne1A1 VAL 11 HG13 0.14 -0.03 -0.23 -0.04 0.97 0.82 3ne1A1 VAL 11 HG23 0.27 -0.00 -0.24 -0.04 0.95 0.93 3ne1A1 SER 12 H 0.12 0.16 0.12 -0.55 8.46 8.31 3ne1A1 SER 12 HA 0.07 0.30 0.97 -0.75 4.49 5.07 3ne1A1 SER 12 HB2 0.07 0.07 0.16 -0.04 3.95 4.21 3ne1A1 SER 12 HB3 0.10 0.01 0.21 -0.04 3.93 4.20 3ne1A1 ILE 13 H 0.05 0.77 0.34 -0.55 8.25 8.87 3ne1A1 ILE 13 HA 0.05 0.06 0.27 -0.75 4.18 3.81 3ne1A1 ILE 13 HB 0.03 -0.01 0.09 -0.04 1.89 1.96 3ne1A1 ILE 13 HG23 0.02 0.01 -0.23 -0.04 0.93 0.68 3ne1A1 PRO 14 HA 0.03 0.13 0.78 -0.51 4.44 4.86 3ne1A1 PRO 14 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 3ne1A1 PRO 14 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 3ne1A1 PRO 14 HG2 0.03 0.04 0.12 -0.04 2.03 2.18 3ne1A1 PRO 14 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 3ne1A1 PRO 14 HD2 0.05 0.03 0.20 -0.04 3.68 3.92 3ne1A1 PRO 14 HD3 0.04 0.11 0.34 -0.04 3.65 4.10 3ne1A1 ASP 15 H 0.07 0.10 -0.31 -0.55 8.40 7.71 3ne1A1 ASP 15 HA 0.03 0.10 0.22 -0.75 4.63 4.23 3ne1A1 ASP 15 HB2 0.10 -0.01 0.09 -0.04 2.71 2.85 3ne1A1 ASP 15 HB3 0.07 0.04 -0.01 -0.04 2.70 2.76 3ne1A1 PHE 16 H 0.19 0.42 -0.31 -0.55 8.34 8.09 3ne1A1 PHE 16 HA -0.11 0.01 0.40 -0.75 4.62 4.16 3ne1A1 PHE 16 HB2 0.00 -0.01 0.04 -0.04 3.15 3.15 3ne1A1 PHE 16 HB3 -0.05 0.06 0.12 -0.04 3.06 3.15 3ne1A1 PHE 16 HD2 -0.18 0.05 -0.14 -0.04 7.28 6.97 3ne1A1 PHE 16 HE2 -0.32 -0.01 -0.13 -0.04 7.38 6.87 3ne1A1 PHE 16 HZ -0.28 0.00 -0.22 -0.04 7.32 6.78 3ne1A1 ALA 17 H 0.07 0.44 -0.29 -0.55 8.40 8.07 3ne1A1 ALA 17 HA -0.20 0.06 0.28 -0.75 4.34 3.72 3ne1A1 ALA 17 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 3ne1A1 GLU 18 H -0.06 0.39 -0.27 -0.55 8.60 8.11 3ne1A1 GLU 18 HA -0.08 0.07 0.41 -0.75 4.29 3.93 3ne1A1 GLU 18 HB2 -0.03 0.09 0.14 -0.04 2.09 2.26 3ne1A1 GLU 18 HB3 -0.03 -0.01 -0.04 -0.04 1.99 1.86 3ne1A1 GLU 18 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.28 3ne1A1 GLU 18 HG3 -0.04 0.01 0.08 -0.04 2.34 2.36 3ne1A1 GLN 19 H -0.24 0.25 -0.46 -0.55 8.47 7.47 3ne1A1 GLN 19 HA -0.10 0.22 0.88 -0.75 4.36 4.60 3ne1A1 GLN 19 HB2 0.07 -0.09 0.04 -0.04 2.15 2.13 3ne1A1 GLN 19 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.92 3ne1A1 GLN 19 HG2 -0.07 0.38 0.15 -0.04 2.40 2.81 3ne1A1 GLN 19 HG3 -0.10 -0.05 0.01 -0.04 2.39 2.20 3ne1A1 GLN 19 HE21 0.11 -0.05 -0.07 -0.04 6.97 6.91 3ne1A1 GLN 19 HE22 0.13 -0.04 -0.22 -0.04 7.69 7.52 3ne1A1 VAL 20 H -0.63 0.45 -0.08 -0.55 8.24 7.44 3ne1A1 VAL 20 HA -1.82 -0.05 0.31 -0.75 4.13 1.81 3ne1A1 VAL 20 HB -2.12 0.09 0.00 -0.04 2.12 0.06 3ne1A1 VAL 20 HG13 -0.50 0.06 -0.11 -0.04 0.97 0.37 3ne1A1 VAL 20 HG23 -0.76 -0.05 -0.09 -0.04 0.95 0.01 3ne1A1 ASP 21 H -0.26 0.25 -0.32 -0.55 8.40 7.52 3ne1A1 ASP 21 HA -0.09 0.02 0.58 -0.75 4.63 4.39 3ne1A1 ASP 21 HB2 -0.14 0.16 -0.04 -0.04 2.71 2.65 3ne1A1 ASP 21 HB3 -0.10 0.05 0.14 -0.04 2.70 2.75 3ne1A1 GLN 22 H 0.00 0.17 -0.19 -0.55 8.47 7.91 3ne1A1 GLN 22 HA -0.02 0.14 0.53 -0.75 4.36 4.26 3ne1A1 GLN 22 HB2 0.01 0.04 -0.12 -0.04 2.15 2.04 3ne1A1 GLN 22 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.94 3ne1A1 GLN 22 HG2 -0.03 0.08 0.24 -0.04 2.40 2.65 3ne1A1 GLN 22 HG3 -0.05 0.02 -0.38 -0.04 2.39 1.94 3ne1A1 GLN 22 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 3ne1A1 GLN 22 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.57 3ne1A1 PRO 23 HA 0.01 -0.04 0.44 -0.51 4.44 4.33 3ne1A1 PRO 23 HB2 -0.00 0.04 0.17 -0.04 2.28 2.45 3ne1A1 PRO 23 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 3ne1A1 PRO 23 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 3ne1A1 PRO 23 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 3ne1A1 PRO 23 HD2 -0.01 0.15 0.12 -0.04 3.68 3.90 3ne1A1 PRO 23 HD3 -0.01 0.14 -0.06 -0.04 3.65 3.67 3ne1A1 GLY 24 H 0.00 0.01 0.29 -0.55 8.43 8.19 3ne1A1 GLY 24 HA2 -0.01 0.00 0.33 -0.51 4.01 3.82 3ne1A1 GLY 24 HA3 -0.01 0.21 0.87 -0.51 4.01 4.57 3ne1A1 THR 25 H -0.01 0.07 0.26 -0.55 8.28 8.05 3ne1A1 THR 25 HA -0.08 0.24 0.79 -0.75 4.39 4.59 3ne1A1 THR 25 HB -0.23 -0.17 0.19 -0.04 4.32 4.07 3ne1A1 THR 25 HG23 -0.01 0.07 -0.02 -0.04 1.22 1.21 3ne1A1 VAL 26 H -0.27 0.24 0.16 -0.55 8.24 7.82 3ne1A1 VAL 26 HA -0.12 0.12 0.42 -0.75 4.13 3.79 3ne1A1 VAL 26 HB -0.22 -0.00 0.07 -0.04 2.12 1.92 3ne1A1 VAL 26 HG13 -0.22 0.02 0.04 -0.04 0.97 0.77 3ne1A1 VAL 26 HG23 -0.52 0.02 -0.02 -0.04 0.95 0.40 3ne1A1 PHE 27 H -0.37 0.06 -0.35 -0.55 8.34 7.13 3ne1A1 PHE 27 HA -0.25 0.10 0.47 -0.75 4.62 4.19 3ne1A1 PHE 27 HB2 -0.15 0.02 0.16 -0.04 3.15 3.14 3ne1A1 PHE 27 HB3 -0.05 0.08 0.09 -0.04 3.06 3.14 3ne1A1 PHE 27 HD2 -0.40 0.11 0.01 -0.04 7.28 6.95 3ne1A1 PHE 27 HE2 -1.19 0.01 -0.12 -0.04 7.38 6.04 3ne1A1 PHE 27 HZ -0.48 -0.01 -0.08 -0.04 7.32 6.71 3ne1A1 ALA 28 H 0.06 0.06 -0.07 -0.55 8.40 7.91 3ne1A1 ALA 28 HA 0.07 0.10 0.33 -0.75 4.34 4.09 3ne1A1 ALA 28 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 3ne1A1 GLU 29 H -0.01 0.14 -0.92 -0.55 8.60 7.26 3ne1A1 GLU 29 HA 0.02 0.15 0.51 -0.75 4.29 4.21 3ne1A1 GLU 29 HB2 -0.00 0.05 0.02 -0.04 2.09 2.12 3ne1A1 GLU 29 HB3 0.02 -0.08 0.12 -0.04 1.99 2.01 3ne1A1 GLU 29 HG2 -0.01 0.08 -0.11 -0.04 2.34 2.26 3ne1A1 GLU 29 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.24 3ne1A1 THR 30 H -0.00 0.35 -0.24 -0.55 8.28 7.85 3ne1A1 THR 30 HA -0.02 0.08 0.72 -0.75 4.39 4.41 3ne1A1 THR 30 HB 0.03 -0.07 -0.29 -0.04 4.32 3.95 3ne1A1 THR 30 HG23 -0.24 0.04 0.01 -0.04 1.22 0.98 3ne1A1 PHE 31 H 0.02 0.68 0.22 -0.55 8.34 8.71 3ne1A1 PHE 31 HA 0.09 0.15 0.64 -0.75 4.62 4.75 3ne1A1 PHE 31 HB2 0.06 0.03 -0.01 -0.04 3.15 3.19 3ne1A1 PHE 31 HB3 0.05 -0.10 0.06 -0.04 3.06 3.02 3ne1A1 PHE 31 HD2 0.09 0.01 0.07 -0.04 7.28 7.41 3ne1A1 PHE 31 HE2 0.26 0.00 -0.05 -0.04 7.38 7.56 3ne1A1 PHE 31 HZ 0.44 0.00 -0.08 -0.04 7.32 7.64 3ne1A1 THR 32 H 0.23 0.10 0.11 -0.55 8.28 8.18 3ne1A1 THR 32 HA 0.08 0.20 0.49 -0.75 4.39 4.42 3ne1A1 THR 32 HB 0.09 -0.04 0.19 -0.04 4.32 4.52 3ne1A1 THR 32 HG23 0.03 -0.07 -0.03 -0.04 1.22 1.11 3ne1A1 PRO 33 HA 0.02 0.11 0.47 -0.51 4.44 4.52 3ne1A1 PRO 33 HB2 0.01 -0.01 0.10 -0.04 2.28 2.34 3ne1A1 PRO 33 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 3ne1A1 PRO 33 HG2 0.02 0.08 0.10 -0.04 2.03 2.19 3ne1A1 PRO 33 HG3 0.03 0.11 0.10 -0.04 2.03 2.22 3ne1A1 PRO 33 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 3ne1A1 PRO 33 HD3 0.05 0.26 0.28 -0.04 3.65 4.19 3ne1A1 GLY 34 H 0.02 0.10 -0.24 -0.55 8.43 7.76 3ne1A1 GLY 34 HA2 -0.01 0.13 0.37 -0.51 4.01 3.98 3ne1A1 GLY 34 HA3 -0.00 0.08 0.23 -0.51 4.01 3.80 3ne1A1 GLU 35 H 0.01 -0.01 -0.18 -0.55 8.60 7.88 3ne1A1 GLU 35 HA -0.06 0.05 0.53 -0.75 4.29 4.05 3ne1A1 GLU 35 HB2 0.03 -0.01 0.17 -0.04 2.09 2.24 3ne1A1 GLU 35 HB3 -0.16 0.07 -0.01 -0.04 1.99 1.86 3ne1A1 GLU 35 HG2 -0.05 0.05 0.05 -0.04 2.34 2.35 3ne1A1 GLU 35 HG3 0.00 -0.05 0.05 -0.04 2.34 2.31 3ne1A1 ARG 36 H -0.01 0.71 -0.25 -0.55 8.46 8.36 3ne1A1 ARG 36 HA -0.17 0.03 0.18 -0.75 4.34 3.62 3ne1A1 ARG 36 HB2 -0.04 0.02 -0.11 -0.04 1.90 1.73 3ne1A1 ARG 36 HB3 -0.10 0.09 -0.28 -0.04 1.80 1.47 3ne1A1 ARG 36 HG2 0.10 -0.11 -0.20 -0.04 1.67 1.42 3ne1A1 ARG 36 HG3 0.06 -0.02 -0.40 -0.04 1.67 1.27 3ne1A1 ARG 36 HD2 0.20 -0.03 -0.18 -0.04 3.22 3.17 3ne1A1 ARG 36 HD3 0.19 0.16 -0.37 -0.04 3.22 3.16 3ne1A1 ARG 37 H -0.05 0.36 -0.29 -0.55 8.46 7.94 3ne1A1 ARG 37 HA -0.07 0.07 0.58 -0.75 4.34 4.17 3ne1A1 ARG 37 HB2 -0.03 0.03 0.11 -0.04 1.90 1.96 3ne1A1 ARG 37 HB3 -0.03 0.00 0.21 -0.04 1.80 1.94 3ne1A1 ARG 37 HG2 -0.03 -0.03 -0.03 -0.04 1.67 1.54 3ne1A1 ARG 37 HG3 -0.04 -0.01 -0.21 -0.04 1.67 1.37 3ne1A1 ARG 37 HD2 -0.05 -0.01 0.08 -0.04 3.22 3.21 3ne1A1 ARG 37 HD3 -0.04 0.01 0.02 -0.04 3.22 3.17 3ne1A1 ASP 38 H -0.06 0.67 -0.02 -0.55 8.40 8.44 3ne1A1 ASP 38 HA -0.05 0.07 0.44 -0.75 4.63 4.33 3ne1A1 ASP 38 HB2 -0.06 0.05 0.04 -0.04 2.71 2.70 3ne1A1 ASP 38 HB3 -0.05 -0.12 0.07 -0.04 2.70 2.55 3ne1A1 ALA 39 H -0.10 0.52 -0.41 -0.55 8.40 7.87 3ne1A1 ALA 39 HA -0.07 -0.12 0.38 -0.75 4.34 3.78 3ne1A1 ALA 39 HB3 -0.10 0.01 -0.09 -0.04 1.41 1.19 3ne1A1 SER 40 H -0.11 0.33 -0.35 -0.55 8.46 7.78 3ne1A1 SER 40 HA -0.15 0.24 0.45 -0.75 4.49 4.28 3ne1A1 SER 40 HB2 -0.07 0.08 0.03 -0.04 3.95 3.94 3ne1A1 SER 40 HB3 -0.08 -0.07 0.06 -0.04 3.93 3.81 3ne1A1 ASP 41 H -0.07 0.22 -0.78 -0.55 8.40 7.22 3ne1A1 ASP 41 HA -0.04 0.14 0.79 -0.75 4.63 4.76 3ne1A1 ASP 41 HB2 -0.04 0.07 0.06 -0.04 2.71 2.75 3ne1A1 ASP 41 HB3 -0.05 0.12 0.21 -0.04 2.70 2.94 3ne1A1 LYS 42 H -0.03 0.22 0.19 -0.55 8.42 8.25 3ne1A1 LYS 42 HA -0.01 0.15 0.29 -0.75 4.32 3.99 3ne1A1 LYS 42 HB2 0.00 -0.04 0.07 -0.04 1.87 1.86 3ne1A1 LYS 42 HB3 -0.01 0.08 0.13 -0.04 1.79 1.96 3ne1A1 LYS 42 HG2 -0.01 0.07 0.08 -0.04 1.46 1.56 3ne1A1 LYS 42 HG3 -0.02 -0.09 0.10 -0.04 1.46 1.41 3ne1A1 LYS 42 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 3ne1A1 LYS 42 HD3 -0.00 -0.01 -0.11 -0.04 1.68 1.52 3ne1A1 LYS 42 HE2 0.01 -0.05 0.03 -0.04 2.99 2.93 3ne1A1 LYS 42 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 3ne1A1 SER 43 H -0.03 0.00 -0.38 -0.55 8.46 7.50 3ne1A1 SER 43 HA -0.02 0.19 0.54 -0.75 4.49 4.44 3ne1A1 SER 43 HB2 -0.02 0.01 0.07 -0.04 3.95 3.98 3ne1A1 SER 43 HB3 -0.01 0.00 0.03 -0.04 3.93 3.90 3ne1A1 SER 44 H -0.05 0.31 -0.19 -0.55 8.46 7.99 3ne1A1 SER 44 HA -0.06 0.14 0.70 -0.75 4.49 4.52 3ne1A1 SER 44 HB2 -0.08 -0.20 0.13 -0.04 3.95 3.76 3ne1A1 SER 44 HB3 -0.05 0.07 0.13 -0.04 3.93 4.04 3ne1A1 SER 45 H -0.11 0.23 0.19 -0.55 8.46 8.21 3ne1A1 SER 45 HA -0.29 0.11 0.63 -0.75 4.49 4.18 3ne1A1 SER 45 HB2 -0.42 0.05 0.11 -0.04 3.95 3.65 3ne1A1 SER 45 HB3 -0.14 0.06 0.16 -0.04 3.93 3.97 3ne1A1 ALA 46 H -0.14 0.08 -0.33 -0.55 8.40 7.46 3ne1A1 ALA 46 HA -0.15 0.08 0.28 -0.75 4.34 3.80 3ne1A1 ALA 46 HB3 -0.09 0.05 -0.10 -0.04 1.41 1.24 3ne1A1 ALA 47 H -0.11 0.20 -0.25 -0.55 8.40 7.70 3ne1A1 ALA 47 HA 0.00 0.03 0.44 -0.75 4.34 4.06 3ne1A1 ALA 47 HB3 -0.02 0.09 0.08 -0.04 1.41 1.52 3ne1A1 ARG 48 H -0.16 0.48 -0.08 -0.55 8.46 8.15 3ne1A1 ARG 48 HA -0.14 0.01 0.30 -0.75 4.34 3.75 3ne1A1 ARG 48 HB2 -0.31 -0.01 0.12 -0.04 1.90 1.65 3ne1A1 ARG 48 HB3 -0.46 -0.03 -0.04 -0.04 1.80 1.23 3ne1A1 ARG 48 HG2 -0.05 0.01 -0.02 -0.04 1.67 1.58 3ne1A1 ARG 48 HG3 -0.09 0.12 -0.06 -0.04 1.67 1.61 3ne1A1 ARG 48 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 3ne1A1 ARG 48 HD3 0.08 0.02 -0.03 -0.04 3.22 3.25 3ne1A1 HIS 49 H -0.32 0.65 -0.26 -0.55 8.41 7.93 3ne1A1 HIS 49 HA -0.19 0.03 0.53 -0.75 4.63 4.24 3ne1A1 HIS 49 HB2 -0.09 0.10 -0.00 -0.04 3.26 3.23 3ne1A1 HIS 49 HB3 -0.06 -0.06 -0.04 -0.04 3.20 3.00 3ne1A1 HIS 49 HD2 -0.37 -0.05 -0.17 -0.04 6.97 6.33 3ne1A1 HIS 49 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 3ne1A1 LEU 50 H -0.11 0.50 -0.19 -0.55 8.37 8.02 3ne1A1 LEU 50 HA -0.07 0.06 0.66 -0.75 4.35 4.25 3ne1A1 LEU 50 HB2 -0.10 0.28 0.18 -0.04 1.64 1.95 3ne1A1 LEU 50 HB3 -0.12 -0.05 -0.08 -0.04 1.64 1.36 3ne1A1 LEU 50 HG -0.33 -0.01 -0.08 -0.04 1.64 1.18 3ne1A1 LEU 50 HD13 -0.89 -0.02 0.00 -0.04 0.93 -0.03 3ne1A1 LEU 50 HD23 -0.10 0.02 -0.05 -0.04 0.89 0.73 3ne1A1 ALA 51 H -0.33 0.54 -0.12 -0.55 8.40 7.94 3ne1A1 ALA 51 HA -1.34 0.03 0.45 -0.75 4.34 2.72 3ne1A1 ALA 51 HB3 -0.39 0.05 -0.01 -0.04 1.41 1.02 3ne1A1 ALA 52 H -0.09 0.38 -0.36 -0.55 8.40 7.78 3ne1A1 ALA 52 HA 0.03 0.03 0.32 -0.75 4.34 3.96 3ne1A1 ALA 52 HB3 0.04 0.05 0.06 -0.04 1.41 1.52 3ne1A1 ARG 53 H 0.06 0.35 -0.27 -0.55 8.46 8.05 3ne1A1 ARG 53 HA 0.11 0.00 0.34 -0.75 4.34 4.04 3ne1A1 ARG 53 HB2 0.18 0.08 0.14 -0.04 1.90 2.26 3ne1A1 ARG 53 HB3 0.34 0.01 -0.02 -0.04 1.80 2.08 3ne1A1 ARG 53 HG2 0.11 -0.05 -0.08 -0.04 1.67 1.61 3ne1A1 ARG 53 HG3 0.08 0.06 0.01 -0.04 1.67 1.79 3ne1A1 ARG 53 HD2 0.09 -0.08 -0.01 -0.04 3.22 3.18 3ne1A1 ARG 53 HD3 0.09 -0.02 -0.00 -0.04 3.22 3.24 3ne1A1 TRP 54 H 0.33 0.47 -0.35 -0.55 7.97 7.87 3ne1A1 TRP 54 HA 0.22 0.04 0.50 -0.75 4.62 4.63 3ne1A1 TRP 54 HB2 0.51 0.05 0.08 -0.04 3.23 3.83 3ne1A1 TRP 54 HB3 0.01 0.13 0.16 -0.04 3.23 3.50 3ne1A1 TRP 54 HD1 0.22 0.02 -0.14 -0.04 7.22 7.28 3ne1A1 TRP 54 HE1 0.29 -0.00 -0.07 -0.04 10.20 10.37 3ne1A1 TRP 54 HE3 0.20 0.05 -0.03 -0.04 7.59 7.77 3ne1A1 TRP 54 HZ2 -0.03 0.00 -0.05 -0.04 7.44 7.31 3ne1A1 TRP 54 HZ3 0.03 0.07 -0.08 -0.04 7.13 7.12 3ne1A1 TRP 54 HH2 -0.28 -0.05 -0.09 -0.04 7.19 6.73 3ne1A1 ALA 55 H 0.18 0.67 -0.16 -0.55 8.40 8.55 3ne1A1 ALA 55 HA -0.02 -0.05 0.27 -0.75 4.34 3.79 3ne1A1 ALA 55 HB3 0.06 0.05 -0.13 -0.04 1.41 1.35 3ne1A1 ALA 56 H 0.03 0.71 -0.26 -0.55 8.40 8.33 3ne1A1 ALA 56 HA -0.02 -0.05 0.39 -0.75 4.34 3.91 3ne1A1 ALA 56 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 3ne1A1 LYS 57 H -0.06 0.51 -0.16 -0.55 8.42 8.16 3ne1A1 LYS 57 HA -0.16 -0.07 0.33 -0.75 4.32 3.66 3ne1A1 LYS 57 HB2 -0.08 0.07 0.18 -0.04 1.87 2.00 3ne1A1 LYS 57 HB3 -0.57 0.05 0.22 -0.04 1.79 1.45 3ne1A1 LYS 57 HG2 -0.44 -0.08 -0.02 -0.04 1.46 0.87 3ne1A1 LYS 57 HG3 -0.19 -0.08 0.01 -0.04 1.46 1.16 3ne1A1 LYS 57 HD2 -0.03 -0.15 0.07 -0.04 1.69 1.53 3ne1A1 LYS 57 HD3 -0.06 0.62 0.27 -0.04 1.68 2.46 3ne1A1 LYS 57 HE2 0.14 -0.03 0.03 -0.04 2.99 3.09 3ne1A1 LYS 57 HE3 0.13 -0.07 0.02 -0.04 2.99 3.02 3ne1A1 GLU 58 H -0.53 0.74 -0.07 -0.55 8.60 8.20 3ne1A1 GLU 58 HA -0.28 -0.07 0.25 -0.75 4.29 3.43 3ne1A1 GLU 58 HB2 -0.24 0.12 0.12 -0.04 2.09 2.05 3ne1A1 GLU 58 HB3 -0.16 -0.05 0.04 -0.04 1.99 1.78 3ne1A1 GLU 58 HG2 -1.31 0.05 0.03 -0.04 2.34 1.07 3ne1A1 GLU 58 HG3 -0.70 -0.03 -0.10 -0.04 2.34 1.47 3ne1A1 ALA 59 H -0.10 0.79 -0.17 -0.55 8.40 8.37 3ne1A1 ALA 59 HA -0.03 -0.08 0.15 -0.75 4.34 3.63 3ne1A1 ALA 59 HB3 -0.02 0.02 -0.22 -0.04 1.41 1.14 3ne1A1 VAL 60 H -0.09 0.68 -0.33 -0.55 8.24 7.95 3ne1A1 VAL 60 HA -0.01 -0.02 0.40 -0.75 4.13 3.74 3ne1A1 VAL 60 HB -0.11 0.15 0.04 -0.04 2.12 2.15 3ne1A1 VAL 60 HG13 -0.06 -0.04 -0.19 -0.04 0.97 0.64 3ne1A1 VAL 60 HG23 -0.05 0.05 -0.18 -0.04 0.95 0.73 3ne1A1 ILE 61 H -0.12 0.57 -0.05 -0.55 8.25 8.10 3ne1A1 ILE 61 HA 0.05 -0.04 0.39 -0.75 4.18 3.82 3ne1A1 ILE 61 HB -0.06 0.10 0.18 -0.04 1.89 2.07 3ne1A1 ILE 61 HG23 0.07 -0.03 -0.09 -0.04 0.93 0.84 3ne1A1 LYS 62 H 0.00 0.57 -0.07 -0.55 8.42 8.37 3ne1A1 LYS 62 HA 0.03 -0.04 0.27 -0.75 4.32 3.84 3ne1A1 LYS 62 HB2 0.00 0.09 0.05 -0.04 1.87 1.97 3ne1A1 LYS 62 HB3 0.01 0.00 -0.01 -0.04 1.79 1.75 3ne1A1 LYS 62 HG2 0.01 -0.03 0.03 -0.04 1.46 1.42 3ne1A1 LYS 62 HG3 -0.01 0.05 0.01 -0.04 1.46 1.48 3ne1A1 LYS 62 HD2 -0.01 -0.04 -0.18 -0.04 1.69 1.42 3ne1A1 LYS 62 HD3 0.01 -0.02 0.07 -0.04 1.68 1.70 3ne1A1 LYS 62 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 3ne1A1 LYS 62 HE3 0.02 -0.02 0.08 -0.04 2.99 3.03 3ne1A1 ALA 63 H 0.04 0.45 -0.37 -0.55 8.40 7.97 3ne1A1 ALA 63 HA 0.03 0.05 0.31 -0.75 4.34 3.98 3ne1A1 ALA 63 HB3 0.04 -0.00 -0.10 -0.04 1.41 1.31 3ne1A1 TRP 64 H 0.26 0.57 -0.15 -0.55 7.97 8.10 3ne1A1 TRP 64 HA -0.02 -0.05 0.11 -0.75 4.62 3.92 3ne1A1 TRP 64 HB2 -0.02 -0.06 -0.02 -0.04 3.23 3.10 3ne1A1 TRP 64 HB3 -0.03 0.14 0.11 -0.04 3.23 3.40 3ne1A1 TRP 64 HD1 0.07 -0.03 -0.22 -0.04 7.22 7.00 3ne1A1 TRP 64 HE1 0.03 0.11 -0.16 -0.04 10.20 10.14 3ne1A1 TRP 64 HE3 -0.03 0.12 -0.03 -0.04 7.59 7.60 3ne1A1 TRP 64 HZ2 -0.24 -0.02 0.02 -0.04 7.44 7.16 3ne1A1 TRP 64 HZ3 -0.02 -0.02 -0.03 -0.04 7.13 7.02 3ne1A1 TRP 64 HH2 -0.01 -0.24 0.06 -0.04 7.19 6.95 3ne1A1 SER 65 H 0.24 0.62 -0.06 -0.55 8.46 8.71 3ne1A1 SER 65 HA -0.68 -0.03 0.42 -0.75 4.49 3.45 3ne1A1 SER 65 HB2 0.11 -0.05 -0.00 -0.04 3.95 3.97 3ne1A1 SER 65 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 3ne1A1 GLY 66 H -0.04 0.43 -0.09 -0.55 8.43 8.19 3ne1A1 GLY 66 HA2 -0.08 -0.05 0.38 -0.51 4.01 3.74 3ne1A1 GLY 66 HA3 -0.04 -0.02 0.41 -0.51 4.01 3.85 3ne1A1 SER 67 H -0.18 0.45 -0.74 -0.55 8.46 7.45 3ne1A1 SER 67 HA -0.04 0.13 0.87 -0.75 4.49 4.69 3ne1A1 SER 67 HB2 0.04 -0.44 0.30 -0.04 3.95 3.80 3ne1A1 SER 67 HB3 -0.01 0.21 0.12 -0.04 3.93 4.21 3ne1A1 ARG 68 H 0.04 0.11 0.23 -0.55 8.46 8.28 3ne1A1 ARG 68 HA -0.07 0.27 0.76 -0.75 4.34 4.54 3ne1A1 ARG 68 HB2 0.01 -0.01 -0.07 -0.04 1.90 1.79 3ne1A1 ARG 68 HB3 -0.01 0.03 0.09 -0.04 1.80 1.88 3ne1A1 ARG 68 HG2 0.15 -0.05 0.23 -0.04 1.67 1.96 3ne1A1 ARG 68 HG3 0.17 -0.02 0.05 -0.04 1.67 1.83 3ne1A1 ARG 68 HD2 0.05 -0.01 0.05 -0.04 3.22 3.27 3ne1A1 ARG 68 HD3 0.02 -0.00 0.04 -0.04 3.22 3.24 3ne1A1 PHE 69 H 0.38 0.06 0.08 -0.55 8.34 8.31 3ne1A1 PHE 69 HA 0.00 0.03 0.35 -0.75 4.62 4.24 3ne1A1 PHE 69 HB2 0.08 0.01 0.02 -0.04 3.15 3.21 3ne1A1 PHE 69 HB3 0.22 0.00 -0.07 -0.04 3.06 3.17 3ne1A1 PHE 69 HD2 0.09 0.02 -0.02 -0.04 7.28 7.33 3ne1A1 PHE 69 HE2 0.05 -0.01 -0.03 -0.04 7.38 7.35 3ne1A1 PHE 69 HZ 0.04 -0.05 -0.02 -0.04 7.32 7.25 3ne1A1 ALA 70 H -0.27 0.06 -1.21 -0.55 8.40 6.43 3ne1A1 ALA 70 HA -1.04 -0.11 0.62 -0.75 4.34 3.05 3ne1A1 ALA 70 HB3 -1.02 0.18 0.10 -0.04 1.41 0.63 3ne1A1 GLN 71 H -0.43 0.06 0.10 -0.55 8.47 7.66 3ne1A1 GLN 71 HA -0.20 0.06 0.26 -0.75 4.36 3.72 3ne1A1 GLN 71 HB2 -0.24 -0.07 -0.02 -0.04 2.15 1.78 3ne1A1 GLN 71 HB3 -0.13 -0.04 0.02 -0.04 2.02 1.83 3ne1A1 GLN 71 HG2 -0.48 0.09 0.08 -0.04 2.40 2.05 3ne1A1 GLN 71 HG3 -0.23 -0.04 0.02 -0.04 2.39 2.10 3ne1A1 GLN 71 HE21 -0.05 -0.03 -0.00 -0.04 6.97 6.85 3ne1A1 GLN 71 HE22 -0.12 0.09 -0.00 -0.04 7.69 7.62 3ne1A1 ARG 72 H -0.10 0.03 0.13 -0.55 8.46 7.97 3ne1A1 ARG 72 HA -0.13 0.22 0.45 -0.75 4.34 4.13 3ne1A1 ARG 72 HB2 -0.06 -0.06 0.14 -0.04 1.90 1.87 3ne1A1 ARG 72 HB3 -0.06 -0.02 0.00 -0.04 1.80 1.69 3ne1A1 ARG 72 HG2 -0.06 -0.05 0.05 -0.04 1.67 1.57 3ne1A1 ARG 72 HG3 -0.08 0.04 0.10 -0.04 1.67 1.69 3ne1A1 ARG 72 HD2 -0.10 -0.13 0.03 -0.04 3.22 2.97 3ne1A1 ARG 72 HD3 -0.08 -0.05 0.02 -0.04 3.22 3.07 3ne1A1 PRO 73 HA -0.03 0.21 0.61 -0.51 4.44 4.72 3ne1A1 PRO 73 HB2 0.01 0.01 0.14 -0.04 2.28 2.40 3ne1A1 PRO 73 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 3ne1A1 PRO 73 HG2 -0.00 -0.00 -0.02 -0.04 2.03 1.97 3ne1A1 PRO 73 HG3 -0.01 0.02 -0.00 -0.04 2.03 1.99 3ne1A1 PRO 73 HD2 -0.07 0.01 -0.16 -0.04 3.68 3.42 3ne1A1 PRO 73 HD3 -0.05 -0.00 0.09 -0.04 3.65 3.64 3ne1A1 VAL 74 H -0.12 0.27 -0.34 -0.55 8.24 7.50 3ne1A1 VAL 74 HA -0.02 -0.09 0.01 -0.75 4.13 3.27 3ne1A1 VAL 74 HB -0.07 -0.13 -0.00 -0.04 2.12 1.87 3ne1A1 VAL 74 HG13 -0.78 0.17 -0.08 -0.04 0.97 0.24 3ne1A1 VAL 74 HG23 -0.14 0.00 -0.12 -0.04 0.95 0.65 3ne1A1 LEU 75 H 0.40 0.01 0.07 -0.55 8.37 8.30 3ne1A1 LEU 75 HA 0.29 -0.09 0.25 -0.75 4.35 4.04 3ne1A1 LEU 75 HB2 0.35 -0.04 -0.10 -0.04 1.64 1.82 3ne1A1 LEU 75 HB3 0.14 0.11 -0.65 -0.04 1.64 1.21 3ne1A1 LEU 75 HG 0.14 -0.02 -0.09 -0.04 1.64 1.63 3ne1A1 LEU 75 HD13 0.15 -0.02 -0.08 -0.04 0.93 0.95 3ne1A1 LEU 75 HD23 0.08 0.02 -0.00 -0.04 0.89 0.94 3ne1A1 PRO 76 HA 0.07 0.19 0.36 -0.51 4.44 4.55 3ne1A1 PRO 76 HB2 0.06 -0.23 0.14 -0.04 2.28 2.21 3ne1A1 PRO 76 HB3 0.06 0.10 0.07 -0.04 2.02 2.21 3ne1A1 PRO 76 HG2 0.11 0.01 0.05 -0.04 2.03 2.16 3ne1A1 PRO 76 HG3 0.12 0.15 -0.00 -0.04 2.03 2.26 3ne1A1 PRO 76 HD2 0.11 -0.03 0.06 -0.04 3.68 3.78 3ne1A1 PRO 76 HD3 0.21 0.02 0.14 -0.04 3.65 3.99 3ne1A1 GLU 77 H 0.06 0.02 -0.07 -0.55 8.60 8.06 3ne1A1 GLU 77 HA 0.09 0.03 0.14 -0.75 4.29 3.80 3ne1A1 GLU 77 HB2 0.05 0.40 0.29 -0.04 2.09 2.78 3ne1A1 GLU 77 HB3 0.03 -0.04 0.03 -0.04 1.99 1.98 3ne1A1 GLU 77 HG2 0.01 0.05 0.08 -0.04 2.34 2.43 3ne1A1 GLU 77 HG3 0.01 -0.04 0.12 -0.04 2.34 2.40 3ne1A1 ASP 78 H 0.06 0.22 -0.26 -0.55 8.40 7.86 3ne1A1 ASP 78 HA 0.04 0.15 0.49 -0.75 4.63 4.56 3ne1A1 ASP 78 HB2 0.01 -0.01 0.24 -0.04 2.71 2.90 3ne1A1 ASP 78 HB3 0.02 0.16 0.18 -0.04 2.70 3.02 3ne1A1 ILE 79 H 0.11 0.17 0.06 -0.55 8.25 8.03 3ne1A1 ILE 79 HA -0.09 0.15 0.77 -0.75 4.18 4.26 3ne1A1 ILE 79 HB 0.01 -0.06 -0.13 -0.04 1.89 1.67 3ne1A1 ILE 79 HG23 0.07 0.03 -0.18 -0.04 0.93 0.81 3ne1A1 HIS 80 H 0.13 -0.03 0.11 -0.55 8.41 8.08 3ne1A1 HIS 80 HA -0.07 0.26 0.81 -0.75 4.63 4.87 3ne1A1 HIS 80 HB2 0.03 -0.05 0.08 -0.04 3.26 3.28 3ne1A1 HIS 80 HB3 0.10 0.13 0.03 -0.04 3.20 3.42 3ne1A1 HIS 80 HD2 0.00 -0.20 -0.17 -0.04 6.97 6.56 3ne1A1 HIS 80 HE1 -0.15 0.02 -0.06 -0.04 7.75 7.51 3ne1A1 ARG 81 H 0.03 -0.18 0.01 -0.55 8.46 7.77 3ne1A1 ARG 81 HA 0.00 0.39 0.83 -0.75 4.34 4.81 3ne1A1 ARG 81 HB2 0.02 0.27 0.11 -0.04 1.90 2.26 3ne1A1 ARG 81 HB3 0.02 -0.13 0.05 -0.04 1.80 1.70 3ne1A1 ARG 81 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 3ne1A1 ARG 81 HG3 0.00 -0.07 0.01 -0.04 1.67 1.57 3ne1A1 ARG 81 HD2 0.02 0.07 0.06 -0.04 3.22 3.33 3ne1A1 ARG 81 HD3 0.02 -0.07 0.00 -0.04 3.22 3.14 3ne1A1 ASP 82 H -0.04 -0.13 -0.25 -0.55 8.40 7.43 3ne1A1 ASP 82 HA -0.06 0.09 0.65 -0.75 4.63 4.55 3ne1A1 ASP 82 HB2 -0.14 0.01 -0.01 -0.04 2.71 2.53 3ne1A1 ASP 82 HB3 -0.12 0.10 0.13 -0.04 2.70 2.77 3ne1A1 ILE 83 H -0.12 0.12 -0.50 -0.55 8.25 7.20 3ne1A1 ILE 83 HA -0.11 0.11 0.63 -0.75 4.18 4.05 3ne1A1 ILE 83 HB -0.19 0.07 0.02 -0.04 1.89 1.75 3ne1A1 ILE 83 HG23 -0.13 -0.00 -0.18 -0.04 0.93 0.58 3ne1A1 GLU 84 H -0.05 0.35 0.12 -0.55 8.60 8.48 3ne1A1 GLU 84 HA 0.01 0.19 0.99 -0.75 4.29 4.73 3ne1A1 GLU 84 HB2 -0.00 0.10 -0.20 -0.04 2.09 1.95 3ne1A1 GLU 84 HB3 -0.00 0.01 0.17 -0.04 1.99 2.13 3ne1A1 GLU 84 HG2 0.04 -0.05 -0.49 -0.04 2.34 1.80 3ne1A1 GLU 84 HG3 0.05 0.05 -0.07 -0.04 2.34 2.33 3ne1A1 VAL 85 H 0.06 0.24 0.12 -0.55 8.24 8.12 3ne1A1 VAL 85 HA 0.02 0.16 0.65 -0.75 4.13 4.20 3ne1A1 VAL 85 HB 0.02 -0.03 -0.10 -0.04 2.12 1.97 3ne1A1 VAL 85 HG13 0.15 0.10 0.13 -0.04 0.97 1.31 3ne1A1 VAL 85 HG23 0.06 -0.01 -0.19 -0.04 0.95 0.77 3ne1A1 VAL 86 H 0.03 0.63 0.37 -0.55 8.24 8.73 3ne1A1 VAL 86 HA 0.07 0.24 1.20 -0.75 4.13 4.88 3ne1A1 VAL 86 HB 0.05 -0.01 -0.28 -0.04 2.12 1.84 3ne1A1 VAL 86 HG13 0.03 0.02 -0.20 -0.04 0.97 0.78 3ne1A1 VAL 86 HG23 0.05 0.04 0.05 -0.04 0.95 1.05 3ne1A1 THR 87 H 0.05 0.13 0.10 -0.55 8.28 8.00 3ne1A1 THR 87 HA 0.04 0.09 0.61 -0.75 4.39 4.37 3ne1A1 THR 87 HB 0.03 -0.02 0.05 -0.04 4.32 4.33 3ne1A1 THR 87 HG23 0.03 0.08 -0.24 -0.04 1.22 1.05 3ne1A1 ASP 88 H 0.08 0.29 0.07 -0.55 8.40 8.29 3ne1A1 ASP 88 HA 0.09 0.11 0.39 -0.75 4.63 4.46 3ne1A1 ASP 88 HB2 0.11 0.25 0.09 -0.04 2.71 3.12 3ne1A1 ASP 88 HB3 0.19 -0.27 0.05 -0.04 2.70 2.63 3ne1A1 MET 89 H 0.14 0.16 0.14 -0.55 8.47 8.37 3ne1A1 MET 89 HA -0.11 0.11 0.34 -0.75 4.52 4.11 3ne1A1 MET 89 HB2 -0.13 0.03 0.14 -0.04 2.15 2.15 3ne1A1 MET 89 HB3 -0.31 -0.02 0.15 -0.04 2.03 1.80 3ne1A1 MET 89 HG2 -0.94 0.02 -0.10 -0.04 2.63 1.57 3ne1A1 MET 89 HG3 -0.36 0.01 0.05 -0.04 2.56 2.22 3ne1A1 MET 89 HE3 -0.75 0.00 -0.02 -0.04 2.10 1.29 3ne1A1 TRP 90 H 0.62 0.05 -0.21 -0.55 7.97 7.89 3ne1A1 TRP 90 HA -0.00 0.16 0.37 -0.75 4.62 4.40 3ne1A1 TRP 90 HB2 -0.00 -0.03 0.02 -0.04 3.23 3.18 3ne1A1 TRP 90 HB3 -0.00 0.05 0.16 -0.04 3.23 3.39 3ne1A1 TRP 90 HD1 0.00 0.02 0.02 -0.04 7.22 7.22 3ne1A1 TRP 90 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 3ne1A1 TRP 90 HE3 -0.00 -0.09 0.05 -0.04 7.59 7.51 3ne1A1 TRP 90 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 3ne1A1 TRP 90 HZ3 -0.00 -0.00 0.03 -0.04 7.13 7.12 3ne1A1 TRP 90 HH2 -0.00 0.02 0.01 -0.04 7.19 7.17 3ne1A1 GLY 91 H 0.10 0.50 -0.54 -0.55 8.43 7.95 3ne1A1 GLY 91 HA2 0.04 0.03 0.24 -0.51 4.01 3.81 3ne1A1 GLY 91 HA3 0.07 0.13 0.60 -0.51 4.01 4.30 3ne1A1 ARG 92 H 0.14 -0.02 -0.14 -0.55 8.46 7.89 3ne1A1 ARG 92 HA 0.05 0.27 0.90 -0.75 4.34 4.81 3ne1A1 ARG 92 HB2 0.04 0.13 -0.05 -0.04 1.90 1.99 3ne1A1 ARG 92 HB3 0.08 0.04 -0.16 -0.04 1.80 1.73 3ne1A1 ARG 92 HG2 0.20 -0.20 -0.08 -0.04 1.67 1.56 3ne1A1 ARG 92 HG3 0.09 0.02 -0.12 -0.04 1.67 1.62 3ne1A1 ARG 92 HD2 -0.01 0.10 -0.05 -0.04 3.22 3.22 3ne1A1 ARG 92 HD3 -0.02 0.02 -0.05 -0.04 3.22 3.13 3ne1A1 PRO 93 HA 0.04 0.30 0.40 -0.51 4.44 4.67 3ne1A1 PRO 93 HB2 0.02 -0.00 -0.11 -0.04 2.28 2.15 3ne1A1 PRO 93 HB3 0.03 -0.01 -0.01 -0.04 2.02 1.99 3ne1A1 PRO 93 HG2 0.03 0.12 0.11 -0.04 2.03 2.24 3ne1A1 PRO 93 HG3 0.02 -0.06 0.05 -0.04 2.03 2.00 3ne1A1 PRO 93 HD2 0.03 0.09 0.20 -0.04 3.68 3.96 3ne1A1 PRO 93 HD3 0.03 0.15 0.26 -0.04 3.65 4.05 3ne1A1 ARG 94 H 0.03 0.60 0.35 -0.55 8.46 8.89 3ne1A1 ARG 94 HA -0.01 0.12 0.74 -0.75 4.34 4.44 3ne1A1 ARG 94 HB2 0.04 -0.02 -0.06 -0.04 1.90 1.81 3ne1A1 ARG 94 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.73 3ne1A1 ARG 94 HG2 0.02 -0.08 0.01 -0.04 1.67 1.58 3ne1A1 ARG 94 HG3 -0.01 0.09 0.07 -0.04 1.67 1.78 3ne1A1 ARG 94 HD2 -0.04 0.04 0.18 -0.04 3.22 3.35 3ne1A1 ARG 94 HD3 -0.00 0.08 0.07 -0.04 3.22 3.33 3ne1A1 VAL 95 H -0.03 0.18 0.12 -0.55 8.24 7.96 3ne1A1 VAL 95 HA -0.01 0.29 1.04 -0.75 4.13 4.69 3ne1A1 VAL 95 HB -0.03 -0.03 -0.05 -0.04 2.12 1.97 3ne1A1 VAL 95 HG13 -0.06 -0.00 -0.16 -0.04 0.97 0.71 3ne1A1 VAL 95 HG23 -0.05 -0.00 -0.19 -0.04 0.95 0.66 3ne1A1 ARG 96 H -0.02 0.53 0.22 -0.55 8.46 8.64 3ne1A1 ARG 96 HA -0.02 0.11 0.77 -0.75 4.34 4.45 3ne1A1 ARG 96 HB2 -0.00 0.03 0.14 -0.04 1.90 2.03 3ne1A1 ARG 96 HB3 -0.01 0.00 -0.02 -0.04 1.80 1.72 3ne1A1 ARG 96 HG2 -0.00 0.04 -0.13 -0.04 1.67 1.54 3ne1A1 ARG 96 HG3 0.01 0.02 -0.19 -0.04 1.67 1.47 3ne1A1 ARG 96 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 3ne1A1 ARG 96 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 3ne1A1 LEU 97 H -0.05 0.21 0.09 -0.55 8.37 8.08 3ne1A1 LEU 97 HA -0.08 0.43 1.26 -0.75 4.35 5.22 3ne1A1 LEU 97 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 3ne1A1 LEU 97 HB3 -0.09 -0.07 -0.14 -0.04 1.64 1.30 3ne1A1 LEU 97 HG -0.07 -0.05 -0.18 -0.04 1.64 1.29 3ne1A1 LEU 97 HD13 -0.08 0.02 -0.12 -0.04 0.93 0.70 3ne1A1 LEU 97 HD23 -0.13 0.01 -0.15 -0.04 0.89 0.58 3ne1A1 THR 98 H -0.07 0.61 0.28 -0.55 8.28 8.55 3ne1A1 THR 98 HA -0.05 0.24 0.77 -0.75 4.39 4.60 3ne1A1 THR 98 HB -0.03 -0.08 0.14 -0.04 4.32 4.31 3ne1A1 THR 98 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.95 3ne1A1 GLY 99 H -0.05 0.19 0.13 -0.55 8.43 8.16 3ne1A1 GLY 99 HA2 -0.05 0.08 0.33 -0.51 4.01 3.86 3ne1A1 GLY 99 HA3 -0.06 0.03 0.33 -0.51 4.01 3.80 3ne1A1 ALA 100 H -0.08 0.16 0.27 -0.55 8.40 8.21 3ne1A1 ALA 100 HA -0.19 0.15 0.32 -0.75 4.34 3.87 3ne1A1 ALA 100 HB3 -0.07 0.03 0.13 -0.04 1.41 1.45 3ne1A1 ILE 101 H -0.14 0.10 0.10 -0.55 8.25 7.77 3ne1A1 ILE 101 HA -0.15 0.07 0.46 -0.75 4.18 3.81 3ne1A1 ILE 101 HB -0.26 0.08 -0.05 -0.04 1.89 1.62 3ne1A1 ILE 101 HG23 -0.73 0.02 -0.12 -0.04 0.93 0.07 3ne1A1 ALA 102 H -0.13 0.26 -0.59 -0.55 8.40 7.40 3ne1A1 ALA 102 HA -0.09 0.04 0.12 -0.75 4.34 3.66 3ne1A1 ALA 102 HB3 -0.07 0.05 -0.42 -0.04 1.41 0.92 3ne1A1 GLU 103 H -0.16 0.20 -0.74 -0.55 8.60 7.35 3ne1A1 GLU 103 HA -0.07 0.05 0.42 -0.75 4.29 3.94 3ne1A1 GLU 103 HB2 -0.33 0.21 0.19 -0.04 2.09 2.13 3ne1A1 GLU 103 HB3 -0.22 -0.05 0.00 -0.04 1.99 1.68 3ne1A1 GLU 103 HG2 -0.11 0.10 -0.02 -0.04 2.34 2.27 3ne1A1 GLU 103 HG3 -0.13 -0.08 -0.01 -0.04 2.34 2.08 3ne1A1 TYR 104 H -0.19 0.36 0.02 -0.55 8.29 7.94 3ne1A1 TYR 104 HA 0.14 0.06 0.66 -0.75 4.56 4.66 3ne1A1 TYR 104 HB2 0.05 0.01 0.25 -0.04 3.06 3.32 3ne1A1 TYR 104 HB3 0.48 0.09 0.06 -0.04 2.98 3.57 3ne1A1 TYR 104 HD2 0.12 -0.03 0.02 -0.04 7.15 7.22 3ne1A1 TYR 104 HE2 0.11 -0.05 -0.02 -0.04 6.85 6.85 3ne1A1 LEU 105 H 0.11 0.55 -0.05 -0.55 8.37 8.44 3ne1A1 LEU 105 HA 0.23 0.00 0.15 -0.75 4.35 3.97 3ne1A1 LEU 105 HB2 -0.04 0.08 -0.05 -0.04 1.64 1.59 3ne1A1 LEU 105 HB3 -0.00 -0.01 0.09 -0.04 1.64 1.67 3ne1A1 LEU 105 HG -0.08 -0.03 -0.11 -0.04 1.64 1.38 3ne1A1 LEU 105 HD13 0.21 -0.00 -0.14 -0.04 0.93 0.96 3ne1A1 LEU 105 HD23 -0.44 -0.02 -0.09 -0.04 0.89 0.30 3ne1A1 ALA 106 H 0.20 0.65 -1.89 -0.55 8.40 6.82 3ne1A1 ALA 106 HA 0.03 0.26 0.11 -0.75 4.34 3.99 3ne1A1 ALA 106 HB3 0.09 0.11 0.10 -0.04 1.41 1.66 3ne1A1 ASP 107 H 0.15 0.11 -0.25 -0.55 8.40 7.86 3ne1A1 ASP 107 HA 0.03 0.26 1.22 -0.75 4.63 5.38 3ne1A1 ASP 107 HB2 0.07 -0.02 -0.14 -0.04 2.71 2.58 3ne1A1 ASP 107 HB3 0.08 -0.08 0.22 -0.04 2.70 2.87 3ne1A1 VAL 108 H -0.01 0.50 0.07 -0.55 8.24 8.26 3ne1A1 VAL 108 HA -0.05 0.04 0.89 -0.75 4.13 4.25 3ne1A1 VAL 108 HB -0.14 0.54 0.25 -0.04 2.12 2.73 3ne1A1 VAL 108 HG13 -0.25 -0.05 -0.24 -0.04 0.97 0.40 3ne1A1 VAL 108 HG23 -0.06 0.00 -0.15 -0.04 0.95 0.69 3ne1A1 THR 109 H -0.04 0.13 0.07 -0.55 8.28 7.88 3ne1A1 THR 109 HA -0.10 0.11 0.79 -0.75 4.39 4.43 3ne1A1 THR 109 HB -0.02 -0.08 0.15 -0.04 4.32 4.34 3ne1A1 THR 109 HG23 -0.30 0.01 -0.18 -0.04 1.22 0.70 3ne1A1 ILE 110 H -0.14 0.21 0.18 -0.55 8.25 7.95 3ne1A1 ILE 110 HA -0.03 0.29 0.89 -0.75 4.18 4.58 3ne1A1 ILE 110 HB -0.08 -0.04 0.18 -0.04 1.89 1.91 3ne1A1 ILE 110 HG23 -0.03 -0.02 -0.32 -0.04 0.93 0.52 3ne1A1 HIS 111 H 0.15 0.61 0.36 -0.55 8.41 9.00 3ne1A1 HIS 111 HA -0.02 0.22 1.16 -0.75 4.63 5.23 3ne1A1 HIS 111 HB2 -0.02 -0.06 0.14 -0.04 3.26 3.28 3ne1A1 HIS 111 HB3 -0.02 0.03 0.06 -0.04 3.20 3.23 3ne1A1 HIS 111 HD2 -0.03 0.11 -0.04 -0.04 6.97 6.97 3ne1A1 HIS 111 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 3ne1A1 VAL 112 H 0.06 0.27 0.19 -0.55 8.24 8.21 3ne1A1 VAL 112 HA 0.03 0.35 1.11 -0.75 4.13 4.87 3ne1A1 VAL 112 HB 0.01 -0.04 -0.36 -0.04 2.12 1.69 3ne1A1 VAL 112 HG13 0.01 -0.01 -0.27 -0.04 0.97 0.66 3ne1A1 VAL 112 HG23 0.01 0.03 -0.10 -0.04 0.95 0.84 3ne1A1 SER 113 H 0.02 0.44 0.31 -0.55 8.46 8.68 3ne1A1 SER 113 HA 0.02 0.08 0.53 -0.75 4.49 4.37 3ne1A1 SER 113 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 3ne1A1 SER 113 HB3 0.01 -0.06 0.11 -0.04 3.93 3.95 3ne1A1 LEU 114 H 0.02 0.21 0.20 -0.55 8.37 8.26 3ne1A1 LEU 114 HA 0.03 0.28 1.01 -0.75 4.35 4.91 3ne1A1 LEU 114 HB2 0.04 -0.01 0.01 -0.04 1.64 1.63 3ne1A1 LEU 114 HB3 0.05 -0.00 -0.02 -0.04 1.64 1.63 3ne1A1 LEU 114 HG 0.03 -0.06 -0.17 -0.04 1.64 1.40 3ne1A1 LEU 114 HD13 0.04 -0.02 -0.21 -0.04 0.93 0.70 3ne1A1 LEU 114 HD23 0.04 -0.00 -0.19 -0.04 0.89 0.70 3ne1A1 THR 115 H 0.06 0.51 0.39 -0.55 8.28 8.69 3ne1A1 THR 115 HA 0.04 0.10 0.65 -0.75 4.39 4.43 3ne1A1 THR 115 HB 0.00 0.10 -0.17 -0.04 4.32 4.22 3ne1A1 THR 115 HG23 0.02 0.00 -0.18 -0.04 1.22 1.02 3ne1A1 HIS 116 H -0.15 0.31 0.23 -0.55 8.41 8.26 3ne1A1 HIS 116 HA 0.02 0.12 0.76 -0.75 4.63 4.77 3ne1A1 HIS 116 HB2 0.02 0.04 -0.06 -0.04 3.26 3.23 3ne1A1 HIS 116 HB3 0.03 0.04 0.04 -0.04 3.20 3.26 3ne1A1 HIS 116 HD2 0.03 -0.01 -0.21 -0.04 6.97 6.74 3ne1A1 HIS 116 HE1 0.07 0.02 -0.04 -0.04 7.75 7.76 3ne1A1 GLU 117 H 0.08 0.85 0.28 -0.55 8.60 9.27 3ne1A1 GLU 117 HA -0.01 0.08 0.73 -0.75 4.29 4.34 3ne1A1 GLU 117 HB2 -0.04 0.08 -0.02 -0.04 2.09 2.07 3ne1A1 GLU 117 HB3 0.00 -0.02 -0.03 -0.04 1.99 1.90 3ne1A1 GLU 117 HG2 0.01 -0.00 -0.35 -0.04 2.34 1.96 3ne1A1 GLU 117 HG3 -0.00 0.03 -0.04 -0.04 2.34 2.29 3ne1A1 GLY 118 H 0.06 0.19 0.13 -0.55 8.43 8.26 3ne1A1 GLY 118 HA2 0.04 0.06 0.40 -0.51 4.01 4.00 3ne1A1 GLY 118 HA3 0.03 0.02 0.47 -0.51 4.01 4.02 3ne1A1 ASP 119 H 0.04 0.16 0.37 -0.55 8.40 8.43 3ne1A1 ASP 119 HA 0.04 0.20 0.77 -0.75 4.63 4.89 3ne1A1 ASP 119 HB2 0.03 0.02 0.12 -0.04 2.71 2.85 3ne1A1 ASP 119 HB3 0.03 -0.07 0.26 -0.04 2.70 2.88 3ne1A1 THR 120 H 0.05 0.49 0.18 -0.55 8.28 8.45 3ne1A1 THR 120 HA 0.05 0.26 1.11 -0.75 4.39 5.06 3ne1A1 THR 120 HB 0.04 -0.00 -0.02 -0.04 4.32 4.29 3ne1A1 THR 120 HG23 0.03 -0.05 0.16 -0.04 1.22 1.32 3ne1A1 ALA 121 H 0.05 0.58 0.37 -0.55 8.40 8.86 3ne1A1 ALA 121 HA 0.09 0.12 1.01 -0.75 4.34 4.80 3ne1A1 ALA 121 HB3 0.02 0.01 -0.08 -0.04 1.41 1.32 3ne1A1 ALA 122 H 0.06 0.56 0.33 -0.55 8.40 8.81 3ne1A1 ALA 122 HA 0.04 0.41 1.13 -0.75 4.34 5.16 3ne1A1 ALA 122 HB3 0.03 -0.03 -0.10 -0.04 1.41 1.26 3ne1A1 ALA 123 H 0.02 0.42 0.38 -0.55 8.40 8.68 3ne1A1 ALA 123 HA 0.02 0.28 0.89 -0.75 4.34 4.78 3ne1A1 ALA 123 HB3 0.01 0.03 -0.30 -0.04 1.41 1.10 3ne1A1 VAL 124 H 0.01 0.38 0.39 -0.55 8.24 8.47 3ne1A1 VAL 124 HA 0.00 0.35 0.88 -0.75 4.13 4.61 3ne1A1 VAL 124 HB 0.01 -0.03 -0.03 -0.04 2.12 2.03 3ne1A1 VAL 124 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 3ne1A1 VAL 124 HG23 0.00 0.03 -0.05 -0.04 0.95 0.88 3ne1A1 ALA 125 H 0.01 0.39 0.36 -0.55 8.40 8.61 3ne1A1 ALA 125 HA 0.03 0.37 1.14 -0.75 4.34 5.12 3ne1A1 ALA 125 HB3 0.00 0.00 -0.22 -0.04 1.41 1.15 3ne1A1 ILE 126 H 0.06 0.58 0.38 -0.55 8.25 8.71 3ne1A1 ILE 126 HA 0.02 0.28 1.16 -0.75 4.18 4.89 3ne1A1 ILE 126 HB 0.03 -0.07 0.10 -0.04 1.89 1.91 3ne1A1 ILE 126 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.80 3ne1A1 LEU 127 H 0.01 0.74 0.31 -0.55 8.37 8.89 3ne1A1 LEU 127 HA 0.01 0.21 0.95 -0.75 4.35 4.76 3ne1A1 LEU 127 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 3ne1A1 LEU 127 HB3 -0.06 0.03 -0.08 -0.04 1.64 1.49 3ne1A1 LEU 127 HG -0.01 0.04 -0.17 -0.04 1.64 1.46 3ne1A1 LEU 127 HD13 0.02 -0.00 -0.38 -0.04 0.93 0.53 3ne1A1 LEU 127 HD23 0.10 0.01 -0.27 -0.04 0.89 0.69 3ne1A1 GLU 128 H 0.01 0.54 0.36 -0.55 8.60 8.96 3ne1A1 GLU 128 HA -0.03 0.24 0.92 -0.75 4.29 4.68 3ne1A1 GLU 128 HB2 0.04 -0.01 0.14 -0.04 2.09 2.22 3ne1A1 GLU 128 HB3 0.01 -0.08 0.00 -0.04 1.99 1.89 3ne1A1 GLU 128 HG2 0.02 0.03 -0.03 -0.04 2.34 2.31 3ne1A1 GLU 128 HG3 0.14 0.03 -0.05 -0.04 2.34 2.42 3ne1A1 ALA 129 H -0.03 0.36 0.30 -0.55 8.40 8.48 3ne1A1 ALA 129 HA -0.09 0.22 0.92 -0.75 4.34 4.64 3ne1A1 ALA 129 HB3 -0.10 0.02 -0.06 -0.04 1.41 1.23 3ne1A1 PRO 130 HA 0.01 0.07 0.30 -0.51 4.44 4.31 3ne1A1 PRO 130 HB2 0.02 0.00 0.09 -0.04 2.28 2.36 3ne1A1 PRO 130 HB3 0.01 -0.00 0.08 -0.04 2.02 2.08 3ne1A1 PRO 130 HG2 0.06 -0.01 0.10 -0.04 2.03 2.14 3ne1A1 PRO 130 HG3 0.04 0.06 0.12 -0.04 2.03 2.20 3ne1A1 PRO 130 HD2 -0.00 0.19 0.37 -0.04 3.68 4.20 3ne1A1 PRO 130 HD3 -0.00 0.06 0.20 -0.04 3.65 3.87