============================================================================= 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 29.800 68.734 70.318 -99.200 -91.000 PHE 26 1.000 28.368 73.138 67.488 -99.200 -91.000 PHE 30 1.000 33.541 74.199 71.674 -99.200 -91.000 HIS 48 0.900 37.416 64.242 78.179 -99.200 -91.000 TRP 53 1.040 27.115 72.655 72.405 -99.200 -91.000 TRP6 53 1.020 27.571 74.832 71.667 -99.200 -91.000 TRP 63 1.040 21.226 86.221 81.316 -99.200 -91.000 TRP6 63 1.020 20.639 86.531 79.110 -99.200 -91.000 PHE 68 1.000 20.625 89.956 87.952 -99.200 -91.000 HIS 79 0.900 26.172 79.863 71.973 -99.200 -91.000 TRP 89 1.040 45.058 69.053 91.955 -99.200 -91.000 TRP6 89 1.020 44.534 71.173 92.980 -99.200 -91.000 TYR 103 0.840 23.206 92.001 79.248 -99.200 -91.000 HIS 110 0.900 27.682 77.692 92.848 -99.200 -91.000 HIS 115 0.900 32.482 61.753 79.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ne1C1 GLY 2 HA2 -0.01 -0.07 0.24 -0.51 4.01 3.66 3ne1C1 GLY 2 HA3 -0.01 0.04 0.13 -0.51 4.01 3.66 3ne1C1 ILE 3 H -0.01 0.05 0.11 -0.55 8.25 7.86 3ne1C1 ILE 3 HA -0.01 0.04 0.42 -0.75 4.18 3.88 3ne1C1 ILE 3 HB -0.01 -0.03 0.08 -0.04 1.89 1.89 3ne1C1 ILE 3 HG23 -0.01 0.01 -0.26 -0.04 0.93 0.63 3ne1C1 VAL 4 H -0.04 0.77 0.59 -0.55 8.24 9.01 3ne1C1 VAL 4 HA -0.05 0.07 0.66 -0.75 4.13 4.06 3ne1C1 VAL 4 HB -0.09 0.03 -0.04 -0.04 2.12 1.97 3ne1C1 VAL 4 HG13 -0.10 -0.01 -0.15 -0.04 0.97 0.66 3ne1C1 VAL 4 HG23 -0.26 -0.01 -0.17 -0.04 0.95 0.46 3ne1C1 GLY 5 H -0.02 0.28 0.33 -0.55 8.43 8.47 3ne1C1 GLY 5 HA2 -0.02 0.05 0.36 -0.51 4.01 3.90 3ne1C1 GLY 5 HA3 -0.01 0.35 0.45 -0.51 4.01 4.29 3ne1C1 VAL 6 H -0.00 0.29 0.22 -0.55 8.24 8.20 3ne1C1 VAL 6 HA 0.01 0.25 0.86 -0.75 4.13 4.49 3ne1C1 VAL 6 HB -0.00 -0.02 -0.09 -0.04 2.12 1.97 3ne1C1 VAL 6 HG13 0.01 -0.02 0.05 -0.04 0.97 0.97 3ne1C1 VAL 6 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.70 3ne1C1 GLY 7 H 0.01 0.44 0.32 -0.55 8.43 8.66 3ne1C1 GLY 7 HA2 0.00 0.12 0.94 -0.51 4.01 4.56 3ne1C1 GLY 7 HA3 0.01 0.34 0.17 -0.51 4.01 4.02 3ne1C1 ILE 8 H 0.00 0.26 0.24 -0.55 8.25 8.20 3ne1C1 ILE 8 HA 0.01 0.26 0.98 -0.75 4.18 4.67 3ne1C1 ILE 8 HB 0.01 0.01 0.00 -0.04 1.89 1.86 3ne1C1 ILE 8 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.86 3ne1C1 ASP 9 H 0.01 0.48 0.30 -0.55 8.40 8.64 3ne1C1 ASP 9 HA 0.03 -0.00 0.54 -0.75 4.63 4.44 3ne1C1 ASP 9 HB2 -0.01 0.02 -0.28 -0.04 2.71 2.40 3ne1C1 ASP 9 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.68 3ne1C1 LEU 10 H 0.05 0.19 0.18 -0.55 8.37 8.24 3ne1C1 LEU 10 HA 0.05 0.35 1.02 -0.75 4.35 5.02 3ne1C1 LEU 10 HB2 0.05 -0.03 0.14 -0.04 1.64 1.75 3ne1C1 LEU 10 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.61 3ne1C1 LEU 10 HG 0.03 0.03 -0.02 -0.04 1.64 1.64 3ne1C1 LEU 10 HD13 0.03 0.01 -0.16 -0.04 0.93 0.77 3ne1C1 LEU 10 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 3ne1C1 VAL 11 H 0.07 0.69 0.39 -0.55 8.24 8.83 3ne1C1 VAL 11 HA 0.16 0.21 1.08 -0.75 4.13 4.83 3ne1C1 VAL 11 HB 0.08 -0.05 -0.06 -0.04 2.12 2.05 3ne1C1 VAL 11 HG13 0.21 0.00 -0.22 -0.04 0.97 0.92 3ne1C1 VAL 11 HG23 0.30 0.01 -0.35 -0.04 0.95 0.87 3ne1C1 SER 12 H 0.12 0.20 0.13 -0.55 8.46 8.37 3ne1C1 SER 12 HA 0.05 0.23 0.86 -0.75 4.49 4.88 3ne1C1 SER 12 HB2 0.07 0.07 0.16 -0.04 3.95 4.21 3ne1C1 SER 12 HB3 0.09 -0.03 0.22 -0.04 3.93 4.17 3ne1C1 ILE 13 H 0.02 0.48 0.22 -0.55 8.25 8.42 3ne1C1 ILE 13 HA -0.03 0.04 0.49 -0.75 4.18 3.92 3ne1C1 ILE 13 HB -0.01 0.08 0.08 -0.04 1.89 2.00 3ne1C1 ILE 13 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.66 3ne1C1 PRO 14 HA 0.02 0.09 0.72 -0.51 4.44 4.75 3ne1C1 PRO 14 HB2 0.03 -0.09 0.10 -0.04 2.28 2.28 3ne1C1 PRO 14 HB3 0.02 0.07 0.05 -0.04 2.02 2.11 3ne1C1 PRO 14 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 3ne1C1 PRO 14 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 3ne1C1 PRO 14 HD2 0.03 0.11 0.23 -0.04 3.68 4.01 3ne1C1 PRO 14 HD3 0.01 0.12 0.24 -0.04 3.65 3.98 3ne1C1 ASP 15 H 0.05 0.10 -0.16 -0.55 8.40 7.84 3ne1C1 ASP 15 HA 0.03 0.13 0.64 -0.75 4.63 4.68 3ne1C1 ASP 15 HB2 0.09 0.02 0.04 -0.04 2.71 2.81 3ne1C1 ASP 15 HB3 0.06 0.02 0.10 -0.04 2.70 2.84 3ne1C1 PHE 16 H 0.15 0.31 -0.44 -0.55 8.34 7.81 3ne1C1 PHE 16 HA -0.17 0.06 0.56 -0.75 4.62 4.32 3ne1C1 PHE 16 HB2 -0.04 0.02 0.05 -0.04 3.15 3.13 3ne1C1 PHE 16 HB3 -0.09 0.07 0.23 -0.04 3.06 3.23 3ne1C1 PHE 16 HD2 -0.15 0.05 -0.20 -0.04 7.28 6.94 3ne1C1 PHE 16 HE2 -0.52 -0.01 -0.12 -0.04 7.38 6.69 3ne1C1 PHE 16 HZ -0.29 0.04 -0.18 -0.04 7.32 6.85 3ne1C1 ALA 17 H 0.13 0.52 0.11 -0.55 8.40 8.62 3ne1C1 ALA 17 HA -0.05 0.07 0.55 -0.75 4.34 4.15 3ne1C1 ALA 17 HB3 0.02 0.00 0.14 -0.04 1.41 1.54 3ne1C1 GLU 18 H -0.03 0.15 -0.68 -0.55 8.60 7.49 3ne1C1 GLU 18 HA -0.05 0.18 0.92 -0.75 4.29 4.59 3ne1C1 GLU 18 HB2 -0.02 0.06 0.02 -0.04 2.09 2.11 3ne1C1 GLU 18 HB3 -0.02 -0.04 -0.04 -0.04 1.99 1.85 3ne1C1 GLU 18 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 3ne1C1 GLU 18 HG3 -0.01 0.05 0.00 -0.04 2.34 2.34 3ne1C1 GLN 19 H -0.20 0.41 -0.09 -0.55 8.47 8.05 3ne1C1 GLN 19 HA -0.05 0.14 0.68 -0.75 4.36 4.37 3ne1C1 GLN 19 HB2 -0.02 0.03 -0.01 -0.04 2.15 2.11 3ne1C1 GLN 19 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 3ne1C1 GLN 19 HG2 0.02 -0.00 0.11 -0.04 2.40 2.49 3ne1C1 GLN 19 HG3 0.02 0.00 0.04 -0.04 2.39 2.41 3ne1C1 GLN 19 HE21 0.19 -0.05 0.02 -0.04 6.97 7.08 3ne1C1 GLN 19 HE22 0.16 0.07 0.03 -0.04 7.69 7.91 3ne1C1 VAL 20 H -0.30 0.12 -0.16 -0.55 8.24 7.35 3ne1C1 VAL 20 HA -0.69 0.09 0.35 -0.75 4.13 3.13 3ne1C1 VAL 20 HB -1.39 0.09 -0.00 -0.04 2.12 0.78 3ne1C1 VAL 20 HG13 -0.28 0.02 -0.12 -0.04 0.97 0.56 3ne1C1 VAL 20 HG23 -0.58 -0.03 -0.17 -0.04 0.95 0.13 3ne1C1 ASP 21 H -0.15 0.14 -0.13 -0.55 8.40 7.72 3ne1C1 ASP 21 HA -0.06 0.12 0.62 -0.75 4.63 4.56 3ne1C1 ASP 21 HB2 -0.07 0.10 -0.01 -0.04 2.71 2.69 3ne1C1 ASP 21 HB3 -0.05 0.01 -0.08 -0.04 2.70 2.54 3ne1C1 GLN 22 H -0.06 0.07 -0.87 -0.55 8.47 7.06 3ne1C1 GLN 22 HA -0.02 0.10 0.49 -0.75 4.36 4.18 3ne1C1 GLN 22 HB2 -0.02 0.09 -0.06 -0.04 2.15 2.12 3ne1C1 GLN 22 HB3 -0.01 0.06 -0.00 -0.04 2.02 2.03 3ne1C1 GLN 22 HG2 -0.02 0.04 0.06 -0.04 2.40 2.44 3ne1C1 GLN 22 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.35 3ne1C1 GLN 22 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.81 3ne1C1 GLN 22 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.60 3ne1C1 PRO 23 HA -0.01 0.05 0.61 -0.51 4.44 4.59 3ne1C1 PRO 23 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.24 3ne1C1 PRO 23 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3ne1C1 PRO 23 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 3ne1C1 PRO 23 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 3ne1C1 PRO 23 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 3ne1C1 PRO 23 HD3 -0.01 0.18 0.24 -0.04 3.65 4.01 3ne1C1 GLY 24 H -0.01 0.15 0.16 -0.55 8.43 8.17 3ne1C1 GLY 24 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 3ne1C1 GLY 24 HA3 -0.02 0.09 0.32 -0.51 4.01 3.89 3ne1C1 THR 25 H -0.03 0.22 -0.58 -0.55 8.28 7.34 3ne1C1 THR 25 HA -0.12 0.08 0.49 -0.75 4.39 4.08 3ne1C1 THR 25 HB -0.12 -0.27 0.11 -0.04 4.32 3.99 3ne1C1 THR 25 HG23 0.03 0.12 0.00 -0.04 1.22 1.33 3ne1C1 VAL 26 H -0.41 0.20 0.15 -0.55 8.24 7.63 3ne1C1 VAL 26 HA -0.17 0.14 0.48 -0.75 4.13 3.83 3ne1C1 VAL 26 HB -0.25 0.03 0.07 -0.04 2.12 1.93 3ne1C1 VAL 26 HG13 -0.13 0.02 0.02 -0.04 0.97 0.84 3ne1C1 VAL 26 HG23 -0.60 0.00 -0.17 -0.04 0.95 0.15 3ne1C1 PHE 27 H -0.69 0.04 -0.24 -0.55 8.34 6.90 3ne1C1 PHE 27 HA -0.36 0.10 0.65 -0.75 4.62 4.25 3ne1C1 PHE 27 HB2 -0.21 0.14 0.05 -0.04 3.15 3.09 3ne1C1 PHE 27 HB3 -0.13 0.01 -0.01 -0.04 3.06 2.89 3ne1C1 PHE 27 HD2 -0.68 0.12 0.02 -0.04 7.28 6.70 3ne1C1 PHE 27 HE2 -1.85 0.02 -0.04 -0.04 7.38 5.46 3ne1C1 PHE 27 HZ -0.42 -0.00 -0.03 -0.04 7.32 6.82 3ne1C1 ALA 28 H -0.02 0.34 -0.28 -0.55 8.40 7.89 3ne1C1 ALA 28 HA 0.04 0.12 0.30 -0.75 4.34 4.05 3ne1C1 ALA 28 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 3ne1C1 GLU 29 H -0.06 0.12 -0.50 -0.55 8.60 7.61 3ne1C1 GLU 29 HA -0.02 0.09 0.38 -0.75 4.29 3.99 3ne1C1 GLU 29 HB2 -0.06 0.12 0.04 -0.04 2.09 2.16 3ne1C1 GLU 29 HB3 -0.02 -0.03 0.14 -0.04 1.99 2.03 3ne1C1 GLU 29 HG2 -0.05 0.04 0.02 -0.04 2.34 2.30 3ne1C1 GLU 29 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 3ne1C1 THR 30 H -0.07 0.25 -0.58 -0.55 8.28 7.33 3ne1C1 THR 30 HA -0.05 0.17 0.95 -0.75 4.39 4.70 3ne1C1 THR 30 HB -0.03 -0.04 -0.25 -0.04 4.32 3.96 3ne1C1 THR 30 HG23 -0.47 0.00 -0.08 -0.04 1.22 0.63 3ne1C1 PHE 31 H 0.00 0.72 0.21 -0.55 8.34 8.72 3ne1C1 PHE 31 HA 0.07 0.31 1.08 -0.75 4.62 5.32 3ne1C1 PHE 31 HB2 0.02 0.04 -0.03 -0.04 3.15 3.14 3ne1C1 PHE 31 HB3 0.04 -0.25 0.13 -0.04 3.06 2.94 3ne1C1 PHE 31 HD2 0.04 0.02 0.00 -0.04 7.28 7.31 3ne1C1 PHE 31 HE2 0.19 -0.02 -0.06 -0.04 7.38 7.45 3ne1C1 PHE 31 HZ 0.54 -0.01 -0.14 -0.04 7.32 7.67 3ne1C1 THR 32 H 0.22 0.01 0.18 -0.55 8.28 8.14 3ne1C1 THR 32 HA 0.08 0.22 0.21 -0.75 4.39 4.13 3ne1C1 THR 32 HB 0.10 -0.02 0.18 -0.04 4.32 4.53 3ne1C1 THR 32 HG23 0.03 -0.17 -0.07 -0.04 1.22 0.97 3ne1C1 PRO 33 HA 0.02 0.14 0.44 -0.51 4.44 4.53 3ne1C1 PRO 33 HB2 0.01 -0.01 0.04 -0.04 2.28 2.28 3ne1C1 PRO 33 HB3 0.01 0.08 0.08 -0.04 2.02 2.14 3ne1C1 PRO 33 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 3ne1C1 PRO 33 HG3 0.02 0.13 0.07 -0.04 2.03 2.21 3ne1C1 PRO 33 HD2 0.03 0.06 0.21 -0.04 3.68 3.93 3ne1C1 PRO 33 HD3 0.04 0.23 0.23 -0.04 3.65 4.11 3ne1C1 GLY 34 H 0.01 0.15 -0.14 -0.55 8.43 7.91 3ne1C1 GLY 34 HA2 -0.01 0.13 0.52 -0.51 4.01 4.14 3ne1C1 GLY 34 HA3 -0.00 0.08 0.23 -0.51 4.01 3.81 3ne1C1 GLU 35 H 0.02 0.09 -0.29 -0.55 8.60 7.87 3ne1C1 GLU 35 HA -0.05 0.06 0.31 -0.75 4.29 3.86 3ne1C1 GLU 35 HB2 0.06 -0.07 0.23 -0.04 2.09 2.27 3ne1C1 GLU 35 HB3 -0.11 0.08 0.03 -0.04 1.99 1.96 3ne1C1 GLU 35 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 3ne1C1 GLU 35 HG3 0.02 -0.04 0.04 -0.04 2.34 2.31 3ne1C1 ARG 36 H -0.00 0.39 -0.29 -0.55 8.46 8.00 3ne1C1 ARG 36 HA -0.11 0.03 -0.15 -0.75 4.34 3.37 3ne1C1 ARG 36 HB2 -0.01 0.08 -0.11 -0.04 1.90 1.83 3ne1C1 ARG 36 HB3 -0.07 0.05 -0.33 -0.04 1.80 1.41 3ne1C1 ARG 36 HG2 0.10 -0.01 -0.22 -0.04 1.67 1.50 3ne1C1 ARG 36 HG3 0.11 -0.07 -0.18 -0.04 1.67 1.49 3ne1C1 ARG 36 HD2 0.10 0.14 -0.47 -0.04 3.22 2.96 3ne1C1 ARG 36 HD3 0.04 -0.05 -0.23 -0.04 3.22 2.94 3ne1C1 ARG 37 H -0.03 0.23 -0.43 -0.55 8.46 7.67 3ne1C1 ARG 37 HA -0.04 0.05 0.58 -0.75 4.34 4.18 3ne1C1 ARG 37 HB2 -0.02 0.19 0.19 -0.04 1.90 2.22 3ne1C1 ARG 37 HB3 -0.02 0.05 0.19 -0.04 1.80 1.98 3ne1C1 ARG 37 HG2 -0.03 -0.04 0.06 -0.04 1.67 1.62 3ne1C1 ARG 37 HG3 -0.02 0.00 0.04 -0.04 1.67 1.65 3ne1C1 ARG 37 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 3ne1C1 ARG 37 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 3ne1C1 ASP 38 H -0.04 0.68 -0.13 -0.55 8.40 8.36 3ne1C1 ASP 38 HA -0.04 0.07 0.48 -0.75 4.63 4.39 3ne1C1 ASP 38 HB2 -0.06 0.09 -0.01 -0.04 2.71 2.69 3ne1C1 ASP 38 HB3 -0.05 -0.15 0.09 -0.04 2.70 2.55 3ne1C1 ALA 39 H -0.07 0.37 -0.46 -0.55 8.40 7.70 3ne1C1 ALA 39 HA -0.04 -0.02 0.28 -0.75 4.34 3.81 3ne1C1 ALA 39 HB3 -0.03 0.00 -0.09 -0.04 1.41 1.26 3ne1C1 SER 40 H -0.05 0.29 -0.67 -0.55 8.46 7.48 3ne1C1 SER 40 HA -0.05 0.28 0.79 -0.75 4.49 4.76 3ne1C1 SER 40 HB2 -0.04 0.18 0.17 -0.04 3.95 4.23 3ne1C1 SER 40 HB3 -0.04 -0.05 0.10 -0.04 3.93 3.89 3ne1C1 ASP 41 H -0.03 0.23 -0.17 -0.55 8.40 7.88 3ne1C1 ASP 41 HA -0.02 0.14 0.63 -0.75 4.63 4.63 3ne1C1 ASP 41 HB2 -0.03 0.08 0.12 -0.04 2.71 2.83 3ne1C1 ASP 41 HB3 -0.03 -0.02 0.20 -0.04 2.70 2.81 3ne1C1 LYS 42 H -0.02 0.50 0.18 -0.55 8.42 8.54 3ne1C1 LYS 42 HA -0.01 0.07 0.32 -0.75 4.32 3.94 3ne1C1 LYS 42 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.85 3ne1C1 LYS 42 HB3 -0.00 0.16 0.16 -0.04 1.79 2.07 3ne1C1 LYS 42 HG2 -0.01 0.01 0.07 -0.04 1.46 1.49 3ne1C1 LYS 42 HG3 -0.01 -0.01 -0.16 -0.04 1.46 1.24 3ne1C1 LYS 42 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 3ne1C1 LYS 42 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 3ne1C1 LYS 42 HE2 0.00 0.03 0.05 -0.04 2.99 3.03 3ne1C1 LYS 42 HE3 -0.01 0.05 0.04 -0.04 2.99 3.03 3ne1C1 SER 43 H -0.02 0.00 -0.71 -0.55 8.46 7.18 3ne1C1 SER 43 HA -0.02 0.27 0.86 -0.75 4.49 4.85 3ne1C1 SER 43 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 3ne1C1 SER 43 HB3 -0.01 0.00 -0.07 -0.04 3.93 3.82 3ne1C1 SER 44 H -0.03 0.65 -0.07 -0.55 8.46 8.46 3ne1C1 SER 44 HA -0.04 0.15 0.75 -0.75 4.49 4.60 3ne1C1 SER 44 HB2 -0.06 -0.11 0.20 -0.04 3.95 3.94 3ne1C1 SER 44 HB3 -0.04 -0.02 0.16 -0.04 3.93 3.99 3ne1C1 SER 45 H -0.08 0.15 0.17 -0.55 8.46 8.16 3ne1C1 SER 45 HA -0.10 0.12 0.62 -0.75 4.49 4.37 3ne1C1 SER 45 HB2 -0.15 0.05 0.17 -0.04 3.95 3.98 3ne1C1 SER 45 HB3 -0.22 -0.05 0.10 -0.04 3.93 3.72 3ne1C1 ALA 46 H -0.12 0.11 -0.03 -0.55 8.40 7.82 3ne1C1 ALA 46 HA -0.09 0.05 0.36 -0.75 4.34 3.90 3ne1C1 ALA 46 HB3 -0.07 0.07 -0.18 -0.04 1.41 1.19 3ne1C1 ALA 47 H -0.06 0.14 -0.49 -0.55 8.40 7.45 3ne1C1 ALA 47 HA -0.05 0.07 0.35 -0.75 4.34 3.96 3ne1C1 ALA 47 HB3 -0.03 0.04 -0.12 -0.04 1.41 1.26 3ne1C1 ARG 48 H -0.10 0.29 -0.06 -0.55 8.46 8.04 3ne1C1 ARG 48 HA -0.21 -0.03 0.72 -0.75 4.34 4.06 3ne1C1 ARG 48 HB2 -0.08 0.16 0.13 -0.04 1.90 2.07 3ne1C1 ARG 48 HB3 -0.65 -0.03 -0.08 -0.04 1.80 1.00 3ne1C1 ARG 48 HG2 -0.19 -0.04 0.03 -0.04 1.67 1.43 3ne1C1 ARG 48 HG3 -0.11 0.18 0.06 -0.04 1.67 1.76 3ne1C1 ARG 48 HD2 -0.46 -0.05 -0.03 -0.04 3.22 2.64 3ne1C1 ARG 48 HD3 -0.06 0.02 -0.02 -0.04 3.22 3.11 3ne1C1 HIS 49 H 0.20 0.64 -0.10 -0.55 8.41 8.61 3ne1C1 HIS 49 HA -0.05 -0.01 0.50 -0.75 4.63 4.32 3ne1C1 HIS 49 HB2 -0.09 0.11 0.02 -0.04 3.26 3.27 3ne1C1 HIS 49 HB3 -0.05 -0.04 -0.03 -0.04 3.20 3.03 3ne1C1 HIS 49 HD2 0.00 -0.01 -0.04 -0.04 6.97 6.88 3ne1C1 HIS 49 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72 3ne1C1 LEU 50 H -0.12 0.39 -0.53 -0.55 8.37 7.56 3ne1C1 LEU 50 HA -0.10 0.15 0.44 -0.75 4.35 4.08 3ne1C1 LEU 50 HB2 -0.13 0.37 0.10 -0.04 1.64 1.94 3ne1C1 LEU 50 HB3 -0.15 0.00 -0.09 -0.04 1.64 1.36 3ne1C1 LEU 50 HG -0.25 0.02 -0.13 -0.04 1.64 1.24 3ne1C1 LEU 50 HD13 -1.05 -0.03 -0.08 -0.04 0.93 -0.27 3ne1C1 LEU 50 HD23 -0.19 -0.02 -0.08 -0.04 0.89 0.57 3ne1C1 ALA 51 H -0.34 0.47 0.04 -0.55 8.40 8.03 3ne1C1 ALA 51 HA -0.91 0.04 0.53 -0.75 4.34 3.24 3ne1C1 ALA 51 HB3 -0.43 0.04 0.11 -0.04 1.41 1.09 3ne1C1 ALA 52 H -0.08 0.49 -0.18 -0.55 8.40 8.09 3ne1C1 ALA 52 HA 0.03 0.00 0.17 -0.75 4.34 3.79 3ne1C1 ALA 52 HB3 0.03 0.04 0.04 -0.04 1.41 1.47 3ne1C1 ARG 53 H 0.06 0.19 -0.68 -0.55 8.46 7.47 3ne1C1 ARG 53 HA 0.12 0.06 0.43 -0.75 4.34 4.20 3ne1C1 ARG 53 HB2 0.15 0.06 0.12 -0.04 1.90 2.20 3ne1C1 ARG 53 HB3 0.30 -0.03 -0.01 -0.04 1.80 2.02 3ne1C1 ARG 53 HG2 0.10 0.01 0.04 -0.04 1.67 1.78 3ne1C1 ARG 53 HG3 0.06 0.05 -0.00 -0.04 1.67 1.74 3ne1C1 ARG 53 HD2 0.07 -0.00 -0.01 -0.04 3.22 3.24 3ne1C1 ARG 53 HD3 0.05 0.03 -0.02 -0.04 3.22 3.23 3ne1C1 TRP 54 H 0.39 0.45 -0.21 -0.55 7.97 8.06 3ne1C1 TRP 54 HA 0.35 0.06 0.56 -0.75 4.62 4.84 3ne1C1 TRP 54 HB2 0.52 0.10 0.13 -0.04 3.23 3.94 3ne1C1 TRP 54 HB3 0.14 0.09 0.19 -0.04 3.23 3.61 3ne1C1 TRP 54 HD1 0.36 -0.01 -0.13 -0.04 7.22 7.40 3ne1C1 TRP 54 HE1 0.37 -0.00 -0.07 -0.04 10.20 10.46 3ne1C1 TRP 54 HE3 0.36 0.07 -0.01 -0.04 7.59 7.96 3ne1C1 TRP 54 HZ2 -0.02 -0.01 -0.06 -0.04 7.44 7.31 3ne1C1 TRP 54 HZ3 -0.12 0.06 -0.09 -0.04 7.13 6.95 3ne1C1 TRP 54 HH2 -0.64 -0.01 -0.12 -0.04 7.19 6.38 3ne1C1 ALA 55 H 0.17 0.66 -0.15 -0.55 8.40 8.54 3ne1C1 ALA 55 HA -0.07 -0.04 0.25 -0.75 4.34 3.73 3ne1C1 ALA 55 HB3 0.05 0.03 -0.15 -0.04 1.41 1.30 3ne1C1 ALA 56 H 0.04 0.59 -0.34 -0.55 8.40 8.14 3ne1C1 ALA 56 HA -0.01 -0.04 0.39 -0.75 4.34 3.93 3ne1C1 ALA 56 HB3 0.04 0.06 -0.02 -0.04 1.41 1.44 3ne1C1 LYS 57 H -0.05 0.47 -0.29 -0.55 8.42 8.00 3ne1C1 LYS 57 HA -0.09 -0.01 0.40 -0.75 4.32 3.87 3ne1C1 LYS 57 HB2 -0.34 0.05 0.19 -0.04 1.87 1.74 3ne1C1 LYS 57 HB3 -0.22 -0.14 0.00 -0.04 1.79 1.39 3ne1C1 LYS 57 HG2 0.00 0.13 0.09 -0.04 1.46 1.64 3ne1C1 LYS 57 HG3 0.06 -0.02 0.02 -0.04 1.46 1.49 3ne1C1 LYS 57 HD2 0.38 -0.07 0.03 -0.04 1.69 1.98 3ne1C1 LYS 57 HD3 0.16 -0.09 0.06 -0.04 1.68 1.77 3ne1C1 LYS 57 HE2 0.29 -0.14 0.03 -0.04 2.99 3.13 3ne1C1 LYS 57 HE3 0.22 -0.10 -0.04 -0.04 2.99 3.03 3ne1C1 GLU 58 H -0.46 0.56 -0.06 -0.55 8.60 8.09 3ne1C1 GLU 58 HA -0.21 -0.05 0.38 -0.75 4.29 3.65 3ne1C1 GLU 58 HB2 -0.20 0.12 0.11 -0.04 2.09 2.08 3ne1C1 GLU 58 HB3 -0.13 -0.04 0.04 -0.04 1.99 1.82 3ne1C1 GLU 58 HG2 -1.05 0.11 0.06 -0.04 2.34 1.42 3ne1C1 GLU 58 HG3 -0.65 -0.03 -0.08 -0.04 2.34 1.54 3ne1C1 ALA 59 H -0.08 0.78 -0.22 -0.55 8.40 8.33 3ne1C1 ALA 59 HA -0.02 -0.07 -0.02 -0.75 4.34 3.48 3ne1C1 ALA 59 HB3 -0.01 0.04 -0.24 -0.04 1.41 1.16 3ne1C1 VAL 60 H -0.04 0.58 -0.28 -0.55 8.24 7.96 3ne1C1 VAL 60 HA 0.01 -0.01 0.41 -0.75 4.13 3.79 3ne1C1 VAL 60 HB -0.05 0.22 0.07 -0.04 2.12 2.32 3ne1C1 VAL 60 HG13 -0.02 -0.04 -0.21 -0.04 0.97 0.66 3ne1C1 VAL 60 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.81 3ne1C1 ILE 61 H -0.08 0.71 -0.05 -0.55 8.25 8.28 3ne1C1 ILE 61 HA 0.02 -0.02 0.28 -0.75 4.18 3.70 3ne1C1 ILE 61 HB -0.07 0.11 0.16 -0.04 1.89 2.05 3ne1C1 ILE 61 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 3ne1C1 LYS 62 H 0.00 0.74 -0.07 -0.55 8.42 8.54 3ne1C1 LYS 62 HA 0.03 -0.01 0.45 -0.75 4.32 4.04 3ne1C1 LYS 62 HB2 0.01 0.08 0.00 -0.04 1.87 1.92 3ne1C1 LYS 62 HB3 0.00 -0.02 0.07 -0.04 1.79 1.81 3ne1C1 LYS 62 HG2 0.01 -0.04 0.01 -0.04 1.46 1.39 3ne1C1 LYS 62 HG3 -0.01 0.07 -0.01 -0.04 1.46 1.47 3ne1C1 LYS 62 HD2 -0.01 -0.05 -0.22 -0.04 1.69 1.38 3ne1C1 LYS 62 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 3ne1C1 LYS 62 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 3ne1C1 LYS 62 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.91 3ne1C1 ALA 63 H 0.06 0.34 -0.50 -0.55 8.40 7.75 3ne1C1 ALA 63 HA 0.02 0.22 0.03 -0.75 4.34 3.86 3ne1C1 ALA 63 HB3 0.04 -0.01 -0.29 -0.04 1.41 1.11 3ne1C1 TRP 64 H 0.25 0.37 -0.35 -0.55 7.97 7.69 3ne1C1 TRP 64 HA 0.01 0.04 0.14 -0.75 4.62 4.06 3ne1C1 TRP 64 HB2 0.02 -0.03 -0.03 -0.04 3.23 3.14 3ne1C1 TRP 64 HB3 -0.01 0.11 0.10 -0.04 3.23 3.39 3ne1C1 TRP 64 HD1 0.12 0.01 -0.11 -0.04 7.22 7.20 3ne1C1 TRP 64 HE1 -0.01 0.19 0.13 -0.04 10.20 10.47 3ne1C1 TRP 64 HE3 -0.02 0.09 0.00 -0.04 7.59 7.62 3ne1C1 TRP 64 HZ2 -0.37 0.21 0.08 -0.04 7.44 7.32 3ne1C1 TRP 64 HZ3 -0.03 -0.06 -0.11 -0.04 7.13 6.89 3ne1C1 TRP 64 HH2 -0.07 0.10 -0.12 -0.04 7.19 7.05 3ne1C1 SER 65 H 0.20 0.54 0.00 -0.55 8.46 8.65 3ne1C1 SER 65 HA -0.74 -0.01 0.48 -0.75 4.49 3.46 3ne1C1 SER 65 HB2 0.12 0.32 0.19 -0.04 3.95 4.54 3ne1C1 SER 65 HB3 -0.04 0.02 0.04 -0.04 3.93 3.92 3ne1C1 GLY 66 H -0.08 0.61 -0.32 -0.55 8.43 8.09 3ne1C1 GLY 66 HA2 -0.11 -0.01 0.37 -0.51 4.01 3.75 3ne1C1 GLY 66 HA3 -0.07 0.00 0.40 -0.51 4.01 3.83 3ne1C1 SER 67 H -0.30 0.39 -0.87 -0.55 8.46 7.13 3ne1C1 SER 67 HA -0.09 0.23 1.13 -0.75 4.49 5.00 3ne1C1 SER 67 HB2 -0.03 -0.26 0.27 -0.04 3.95 3.89 3ne1C1 SER 67 HB3 -0.06 0.24 0.04 -0.04 3.93 4.11 3ne1C1 ARG 68 H -0.04 0.21 0.20 -0.55 8.46 8.27 3ne1C1 ARG 68 HA -0.11 0.12 0.72 -0.75 4.34 4.31 3ne1C1 ARG 68 HB2 -0.00 0.03 0.11 -0.04 1.90 1.99 3ne1C1 ARG 68 HB3 -0.04 -0.02 0.21 -0.04 1.80 1.91 3ne1C1 ARG 68 HG2 -0.05 0.05 -0.01 -0.04 1.67 1.62 3ne1C1 ARG 68 HG3 -0.03 0.04 0.11 -0.04 1.67 1.74 3ne1C1 ARG 68 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 3ne1C1 ARG 68 HD3 -0.02 -0.03 0.05 -0.04 3.22 3.18 3ne1C1 PHE 69 H 0.03 0.18 -0.04 -0.55 8.34 7.96 3ne1C1 PHE 69 HA -0.03 0.13 0.63 -0.75 4.62 4.60 3ne1C1 PHE 69 HB2 -0.02 -0.03 0.08 -0.04 3.15 3.14 3ne1C1 PHE 69 HB3 0.02 0.06 0.08 -0.04 3.06 3.18 3ne1C1 PHE 69 HD2 0.10 -0.01 0.03 -0.04 7.28 7.36 3ne1C1 PHE 69 HE2 0.06 0.07 0.06 -0.04 7.38 7.54 3ne1C1 PHE 69 HZ 0.05 -0.07 0.01 -0.04 7.32 7.26 3ne1C1 ALA 70 H -0.21 -0.12 -0.46 -0.55 8.40 7.07 3ne1C1 ALA 70 HA -0.04 0.18 0.74 -0.75 4.34 4.46 3ne1C1 ALA 70 HB3 -1.03 0.07 -0.12 -0.04 1.41 0.30 3ne1C1 GLN 71 H -0.20 -0.17 -0.14 -0.55 8.47 7.42 3ne1C1 GLN 71 HA -0.13 -0.03 0.30 -0.75 4.36 3.75 3ne1C1 GLN 71 HB2 -0.09 0.03 0.06 -0.04 2.15 2.11 3ne1C1 GLN 71 HB3 -0.11 0.00 0.01 -0.04 2.02 1.88 3ne1C1 GLN 71 HG2 -0.18 -0.02 -0.39 -0.04 2.40 1.76 3ne1C1 GLN 71 HG3 -0.24 0.47 -0.84 -0.04 2.39 1.75 3ne1C1 GLN 71 HE21 0.08 -0.07 -0.03 -0.04 6.97 6.92 3ne1C1 GLN 71 HE22 -0.46 0.15 -0.01 -0.04 7.69 7.32 3ne1C1 ARG 72 H -0.10 0.04 0.06 -0.55 8.46 7.91 3ne1C1 ARG 72 HA -0.11 0.04 0.27 -0.75 4.34 3.79 3ne1C1 ARG 72 HB2 -0.05 0.04 0.22 -0.04 1.90 2.07 3ne1C1 ARG 72 HB3 -0.05 0.01 0.09 -0.04 1.80 1.80 3ne1C1 ARG 72 HG2 -0.05 -0.06 0.01 -0.04 1.67 1.53 3ne1C1 ARG 72 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.62 3ne1C1 ARG 72 HD2 -0.04 -0.02 0.05 -0.04 3.22 3.16 3ne1C1 ARG 72 HD3 -0.05 0.03 0.06 -0.04 3.22 3.22 3ne1C1 PRO 73 HA -0.18 0.06 -0.09 -0.51 4.44 3.72 3ne1C1 PRO 73 HB2 -0.16 -0.04 -0.01 -0.04 2.28 2.03 3ne1C1 PRO 73 HB3 -0.59 -0.02 -0.00 -0.04 2.02 1.37 3ne1C1 PRO 73 HG2 -0.25 0.08 0.11 -0.04 2.03 1.93 3ne1C1 PRO 73 HG3 -0.52 0.15 0.14 -0.04 2.03 1.77 3ne1C1 PRO 73 HD2 -0.16 0.05 0.08 -0.04 3.68 3.61 3ne1C1 PRO 73 HD3 -0.25 0.00 0.06 -0.04 3.65 3.42 3ne1C1 VAL 74 H 0.12 0.31 0.02 -0.55 8.24 8.15 3ne1C1 VAL 74 HA 0.07 0.07 0.41 -0.75 4.13 3.93 3ne1C1 VAL 74 HB 0.08 -0.03 0.07 -0.04 2.12 2.20 3ne1C1 VAL 74 HG13 0.06 0.00 -0.14 -0.04 0.97 0.86 3ne1C1 VAL 74 HG23 0.02 0.06 -0.03 -0.04 0.95 0.96 3ne1C1 LEU 75 H 0.12 0.11 0.04 -0.55 8.37 8.10 3ne1C1 LEU 75 HA 0.22 0.07 0.42 -0.75 4.35 4.31 3ne1C1 LEU 75 HB2 0.09 -0.05 0.14 -0.04 1.64 1.77 3ne1C1 LEU 75 HB3 0.06 0.15 -0.05 -0.04 1.64 1.77 3ne1C1 LEU 75 HG 0.12 -0.00 0.02 -0.04 1.64 1.73 3ne1C1 LEU 75 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.92 3ne1C1 LEU 75 HD23 0.20 -0.01 -0.03 -0.04 0.89 1.02 3ne1C1 PRO 76 HA 0.07 0.08 0.53 -0.51 4.44 4.60 3ne1C1 PRO 76 HB2 -0.04 -0.00 0.11 -0.04 2.28 2.30 3ne1C1 PRO 76 HB3 0.15 0.07 0.14 -0.04 2.02 2.34 3ne1C1 PRO 76 HG2 -0.15 -0.08 0.04 -0.04 2.03 1.79 3ne1C1 PRO 76 HG3 0.09 0.07 0.06 -0.04 2.03 2.21 3ne1C1 PRO 76 HD2 -0.11 -0.01 0.23 -0.04 3.68 3.75 3ne1C1 PRO 76 HD3 0.11 0.37 0.31 -0.04 3.65 4.40 3ne1C1 GLU 77 H 0.00 0.09 0.18 -0.55 8.60 8.33 3ne1C1 GLU 77 HA 0.02 0.27 1.09 -0.75 4.29 4.92 3ne1C1 GLU 77 HB2 0.01 0.05 0.10 -0.04 2.09 2.22 3ne1C1 GLU 77 HB3 0.00 0.01 0.11 -0.04 1.99 2.07 3ne1C1 GLU 77 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 3ne1C1 GLU 77 HG3 0.01 -0.04 0.13 -0.04 2.34 2.41 3ne1C1 ASP 78 H 0.02 0.20 0.17 -0.55 8.40 8.24 3ne1C1 ASP 78 HA 0.01 0.10 0.37 -0.75 4.63 4.36 3ne1C1 ASP 78 HB2 -0.04 0.23 0.10 -0.04 2.71 2.96 3ne1C1 ASP 78 HB3 -0.02 -0.01 0.15 -0.04 2.70 2.78 3ne1C1 ILE 79 H -0.03 0.16 -0.66 -0.55 8.25 7.17 3ne1C1 ILE 79 HA -0.12 0.03 0.43 -0.75 4.18 3.77 3ne1C1 ILE 79 HB -0.09 0.18 -0.04 -0.04 1.89 1.90 3ne1C1 ILE 79 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.60 3ne1C1 HIS 80 H -0.22 0.17 0.01 -0.55 8.41 7.82 3ne1C1 HIS 80 HA -0.07 0.03 0.37 -0.75 4.63 4.21 3ne1C1 HIS 80 HB2 0.02 0.32 0.03 -0.04 3.26 3.59 3ne1C1 HIS 80 HB3 0.13 0.03 -0.03 -0.04 3.20 3.29 3ne1C1 HIS 80 HD2 -0.53 0.00 -0.07 -0.04 6.97 6.34 3ne1C1 HIS 80 HE1 0.02 0.02 -0.08 -0.04 7.75 7.67 3ne1C1 ARG 81 H 0.07 0.92 -0.31 -0.55 8.46 8.60 3ne1C1 ARG 81 HA 0.02 0.13 0.61 -0.75 4.34 4.34 3ne1C1 ARG 81 HB2 0.00 0.09 0.16 -0.04 1.90 2.11 3ne1C1 ARG 81 HB3 0.01 0.03 0.12 -0.04 1.80 1.92 3ne1C1 ARG 81 HG2 0.01 -0.07 -0.02 -0.04 1.67 1.55 3ne1C1 ARG 81 HG3 0.01 0.00 0.12 -0.04 1.67 1.77 3ne1C1 ARG 81 HD2 0.00 -0.10 -0.00 -0.04 3.22 3.08 3ne1C1 ARG 81 HD3 0.00 0.11 0.07 -0.04 3.22 3.36 3ne1C1 ASP 82 H -0.02 0.37 -0.00 -0.55 8.40 8.20 3ne1C1 ASP 82 HA -0.03 0.13 0.75 -0.75 4.63 4.72 3ne1C1 ASP 82 HB2 -0.09 -0.15 0.03 -0.04 2.71 2.47 3ne1C1 ASP 82 HB3 -0.08 -0.06 0.30 -0.04 2.70 2.83 3ne1C1 ILE 83 H -0.02 0.26 -0.83 -0.55 8.25 7.11 3ne1C1 ILE 83 HA -0.05 0.17 0.76 -0.75 4.18 4.31 3ne1C1 ILE 83 HB -0.06 0.05 0.08 -0.04 1.89 1.92 3ne1C1 ILE 83 HG23 -0.04 0.01 -0.25 -0.04 0.93 0.60 3ne1C1 GLU 84 H -0.00 0.79 0.30 -0.55 8.60 9.14 3ne1C1 GLU 84 HA 0.06 0.36 1.12 -0.75 4.29 5.08 3ne1C1 GLU 84 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 3ne1C1 GLU 84 HB3 0.04 -0.10 -0.09 -0.04 1.99 1.81 3ne1C1 GLU 84 HG2 0.07 -0.00 -0.04 -0.04 2.34 2.33 3ne1C1 GLU 84 HG3 0.03 0.15 -0.30 -0.04 2.34 2.18 3ne1C1 VAL 85 H 0.11 0.21 0.14 -0.55 8.24 8.14 3ne1C1 VAL 85 HA 0.04 0.36 1.28 -0.75 4.13 5.06 3ne1C1 VAL 85 HB 0.10 -0.04 0.18 -0.04 2.12 2.32 3ne1C1 VAL 85 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.89 3ne1C1 VAL 85 HG23 0.08 0.02 -0.13 -0.04 0.95 0.88 3ne1C1 VAL 86 H 0.03 0.18 -0.15 -0.55 8.24 7.75 3ne1C1 VAL 86 HA 0.03 0.01 0.50 -0.75 4.13 3.92 3ne1C1 VAL 86 HB 0.02 -0.04 0.04 -0.04 2.12 2.10 3ne1C1 VAL 86 HG13 0.00 0.03 -0.25 -0.04 0.97 0.71 3ne1C1 VAL 86 HG23 -0.00 0.01 0.09 -0.04 0.95 1.00 3ne1C1 THR 87 H 0.00 0.09 0.17 -0.55 8.28 8.00 3ne1C1 THR 87 HA 0.01 0.42 0.63 -0.75 4.39 4.70 3ne1C1 THR 87 HB -0.00 -0.21 -0.15 -0.04 4.32 3.92 3ne1C1 THR 87 HG23 0.03 0.04 -0.25 -0.04 1.22 0.99 3ne1C1 ASP 88 H -0.01 0.20 0.09 -0.55 8.40 8.12 3ne1C1 ASP 88 HA -0.13 0.20 0.81 -0.75 4.63 4.75 3ne1C1 ASP 88 HB2 0.05 -0.05 0.24 -0.04 2.71 2.90 3ne1C1 ASP 88 HB3 -0.06 -0.00 0.05 -0.04 2.70 2.64 3ne1C1 MET 89 H -0.21 0.30 -0.06 -0.55 8.47 7.95 3ne1C1 MET 89 HA -0.31 0.09 0.36 -0.75 4.52 3.91 3ne1C1 MET 89 HB2 -1.78 0.03 -0.05 -0.04 2.15 0.31 3ne1C1 MET 89 HB3 -1.06 0.06 -0.07 -0.04 2.03 0.92 3ne1C1 MET 89 HG2 -0.51 0.03 -0.01 -0.04 2.63 2.11 3ne1C1 MET 89 HG3 -0.34 0.02 0.05 -0.04 2.56 2.24 3ne1C1 MET 89 HE3 -0.66 0.03 -0.09 -0.04 2.10 1.34 3ne1C1 TRP 90 H -0.41 0.37 0.40 -0.55 7.97 7.79 3ne1C1 TRP 90 HA 0.01 0.11 0.60 -0.75 4.62 4.59 3ne1C1 TRP 90 HB2 0.01 0.06 0.12 -0.04 3.23 3.38 3ne1C1 TRP 90 HB3 0.01 0.01 0.16 -0.04 3.23 3.37 3ne1C1 TRP 90 HD1 0.01 0.02 -0.02 -0.04 7.22 7.19 3ne1C1 TRP 90 HE1 0.01 0.00 -0.02 -0.04 10.20 10.15 3ne1C1 TRP 90 HE3 0.01 0.09 0.07 -0.04 7.59 7.72 3ne1C1 TRP 90 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 3ne1C1 TRP 90 HZ3 0.01 0.01 0.00 -0.04 7.13 7.11 3ne1C1 TRP 90 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15 3ne1C1 GLY 91 H -0.01 -0.13 -0.95 -0.55 8.43 6.80 3ne1C1 GLY 91 HA2 0.03 -0.04 0.05 -0.51 4.01 3.54 3ne1C1 GLY 91 HA3 0.06 0.11 0.21 -0.51 4.01 3.88 3ne1C1 ARG 92 H 0.05 -0.07 -0.14 -0.55 8.46 7.74 3ne1C1 ARG 92 HA 0.06 0.26 0.85 -0.75 4.34 4.76 3ne1C1 ARG 92 HB2 0.11 0.02 0.18 -0.04 1.90 2.17 3ne1C1 ARG 92 HB3 0.08 0.10 0.02 -0.04 1.80 1.96 3ne1C1 ARG 92 HG2 0.13 -0.01 0.01 -0.04 1.67 1.76 3ne1C1 ARG 92 HG3 0.09 0.07 0.02 -0.04 1.67 1.82 3ne1C1 ARG 92 HD2 0.16 0.11 -0.33 -0.04 3.22 3.11 3ne1C1 ARG 92 HD3 0.31 0.01 -0.12 -0.04 3.22 3.39 3ne1C1 PRO 93 HA 0.03 0.25 0.57 -0.51 4.44 4.78 3ne1C1 PRO 93 HB2 0.03 0.02 -0.03 -0.04 2.28 2.26 3ne1C1 PRO 93 HB3 0.02 -0.01 0.04 -0.04 2.02 2.04 3ne1C1 PRO 93 HG2 0.03 0.10 0.14 -0.04 2.03 2.27 3ne1C1 PRO 93 HG3 0.02 -0.07 0.10 -0.04 2.03 2.04 3ne1C1 PRO 93 HD2 0.04 0.08 0.29 -0.04 3.68 4.05 3ne1C1 PRO 93 HD3 0.03 0.20 0.19 -0.04 3.65 4.02 3ne1C1 ARG 94 H 0.02 0.67 0.23 -0.55 8.46 8.83 3ne1C1 ARG 94 HA 0.02 -0.00 0.35 -0.75 4.34 3.95 3ne1C1 ARG 94 HB2 0.03 0.16 -0.01 -0.04 1.90 2.03 3ne1C1 ARG 94 HB3 0.01 -0.04 -0.15 -0.04 1.80 1.58 3ne1C1 ARG 94 HG2 0.01 -0.07 -0.12 -0.04 1.67 1.45 3ne1C1 ARG 94 HG3 0.00 0.08 -0.03 -0.04 1.67 1.67 3ne1C1 ARG 94 HD2 0.03 0.05 0.08 -0.04 3.22 3.33 3ne1C1 ARG 94 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 3ne1C1 VAL 95 H -0.01 0.16 0.15 -0.55 8.24 7.99 3ne1C1 VAL 95 HA 0.01 0.38 1.18 -0.75 4.13 4.94 3ne1C1 VAL 95 HB -0.03 -0.03 -0.04 -0.04 2.12 1.98 3ne1C1 VAL 95 HG13 -0.02 0.00 -0.27 -0.04 0.97 0.64 3ne1C1 VAL 95 HG23 -0.00 -0.01 -0.18 -0.04 0.95 0.72 3ne1C1 ARG 96 H -0.00 0.67 0.38 -0.55 8.46 8.96 3ne1C1 ARG 96 HA -0.01 0.13 0.82 -0.75 4.34 4.52 3ne1C1 ARG 96 HB2 0.00 0.00 -0.10 -0.04 1.90 1.76 3ne1C1 ARG 96 HB3 0.01 -0.08 0.16 -0.04 1.80 1.85 3ne1C1 ARG 96 HG2 -0.01 0.01 -0.25 -0.04 1.67 1.38 3ne1C1 ARG 96 HG3 -0.01 0.04 -0.05 -0.04 1.67 1.62 3ne1C1 ARG 96 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.11 3ne1C1 ARG 96 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.10 3ne1C1 LEU 97 H -0.03 0.20 0.16 -0.55 8.37 8.16 3ne1C1 LEU 97 HA -0.04 0.49 1.37 -0.75 4.35 5.41 3ne1C1 LEU 97 HB2 -0.04 0.05 0.08 -0.04 1.64 1.69 3ne1C1 LEU 97 HB3 -0.06 -0.09 -0.13 -0.04 1.64 1.32 3ne1C1 LEU 97 HG -0.09 -0.07 -0.16 -0.04 1.64 1.28 3ne1C1 LEU 97 HD13 -0.05 0.03 -0.24 -0.04 0.93 0.62 3ne1C1 LEU 97 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.69 3ne1C1 THR 98 H -0.05 0.52 0.31 -0.55 8.28 8.50 3ne1C1 THR 98 HA -0.05 0.18 0.75 -0.75 4.39 4.52 3ne1C1 THR 98 HB -0.04 -0.06 0.07 -0.04 4.32 4.25 3ne1C1 THR 98 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.00 3ne1C1 GLY 99 H -0.06 0.18 0.12 -0.55 8.43 8.12 3ne1C1 GLY 99 HA2 -0.08 0.08 0.33 -0.51 4.01 3.82 3ne1C1 GLY 99 HA3 -0.09 0.16 0.67 -0.51 4.01 4.24 3ne1C1 ALA 100 H -0.15 0.20 0.17 -0.55 8.40 8.07 3ne1C1 ALA 100 HA -0.33 0.12 0.52 -0.75 4.34 3.89 3ne1C1 ALA 100 HB3 -0.36 0.05 0.14 -0.04 1.41 1.19 3ne1C1 ILE 101 H -0.22 0.20 -0.13 -0.55 8.25 7.55 3ne1C1 ILE 101 HA -0.23 0.09 0.31 -0.75 4.18 3.60 3ne1C1 ILE 101 HB -0.17 0.06 -0.13 -0.04 1.89 1.61 3ne1C1 ILE 101 HG23 -0.41 0.01 -0.06 -0.04 0.93 0.43 3ne1C1 ALA 102 H -0.14 0.12 -0.70 -0.55 8.40 7.14 3ne1C1 ALA 102 HA -0.05 0.06 0.06 -0.75 4.34 3.65 3ne1C1 ALA 102 HB3 -0.06 0.04 -0.28 -0.04 1.41 1.06 3ne1C1 GLU 103 H -0.15 0.26 -0.48 -0.55 8.60 7.69 3ne1C1 GLU 103 HA -0.02 0.06 0.63 -0.75 4.29 4.21 3ne1C1 GLU 103 HB2 -0.24 0.05 0.09 -0.04 2.09 1.94 3ne1C1 GLU 103 HB3 -0.07 -0.05 0.07 -0.04 1.99 1.90 3ne1C1 GLU 103 HG2 -0.17 0.20 0.10 -0.04 2.34 2.42 3ne1C1 GLU 103 HG3 -0.14 -0.07 -0.01 -0.04 2.34 2.08 3ne1C1 TYR 104 H -0.12 0.58 0.10 -0.55 8.29 8.29 3ne1C1 TYR 104 HA 0.06 0.01 0.31 -0.75 4.56 4.18 3ne1C1 TYR 104 HB2 -0.15 -0.03 0.20 -0.04 3.06 3.04 3ne1C1 TYR 104 HB3 0.26 0.09 0.07 -0.04 2.98 3.37 3ne1C1 TYR 104 HD2 -0.17 -0.04 -0.06 -0.04 7.15 6.85 3ne1C1 TYR 104 HE2 -0.01 -0.03 -0.00 -0.04 6.85 6.76 3ne1C1 LEU 105 H 0.09 0.82 -0.20 -0.55 8.37 8.54 3ne1C1 LEU 105 HA 0.31 0.08 0.44 -0.75 4.35 4.42 3ne1C1 LEU 105 HB2 0.00 0.14 -0.02 -0.04 1.64 1.72 3ne1C1 LEU 105 HB3 0.05 -0.06 0.07 -0.04 1.64 1.66 3ne1C1 LEU 105 HG -0.07 -0.02 -0.10 -0.04 1.64 1.41 3ne1C1 LEU 105 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 3ne1C1 LEU 105 HD23 0.40 0.02 -0.11 -0.04 0.89 1.16 3ne1C1 ALA 106 H 0.17 0.32 -1.25 -0.55 8.40 7.09 3ne1C1 ALA 106 HA 0.05 0.36 0.44 -0.75 4.34 4.44 3ne1C1 ALA 106 HB3 0.10 -0.03 0.09 -0.04 1.41 1.52 3ne1C1 ASP 107 H 0.16 0.08 -0.08 -0.55 8.40 8.02 3ne1C1 ASP 107 HA 0.02 0.34 1.11 -0.75 4.63 5.35 3ne1C1 ASP 107 HB2 0.06 -0.02 0.03 -0.04 2.71 2.74 3ne1C1 ASP 107 HB3 0.06 -0.06 0.17 -0.04 2.70 2.82 3ne1C1 VAL 108 H 0.01 0.61 -0.21 -0.55 8.24 8.10 3ne1C1 VAL 108 HA -0.11 0.26 0.82 -0.75 4.13 4.35 3ne1C1 VAL 108 HB -0.01 0.18 0.12 -0.04 2.12 2.38 3ne1C1 VAL 108 HG13 -0.06 -0.03 -0.24 -0.04 0.97 0.60 3ne1C1 VAL 108 HG23 -0.23 -0.02 -0.07 -0.04 0.95 0.58 3ne1C1 THR 109 H -0.07 0.32 0.21 -0.55 8.28 8.19 3ne1C1 THR 109 HA -0.11 0.15 0.78 -0.75 4.39 4.46 3ne1C1 THR 109 HB -0.13 -0.06 0.05 -0.04 4.32 4.15 3ne1C1 THR 109 HG23 -0.16 0.01 -0.01 -0.04 1.22 1.03 3ne1C1 ILE 110 H -0.18 0.21 0.14 -0.55 8.25 7.87 3ne1C1 ILE 110 HA -0.12 0.27 0.89 -0.75 4.18 4.46 3ne1C1 ILE 110 HB -0.09 -0.02 0.11 -0.04 1.89 1.85 3ne1C1 ILE 110 HG23 -0.03 -0.03 -0.26 -0.04 0.93 0.57 3ne1C1 HIS 111 H -0.02 0.70 0.33 -0.55 8.41 8.88 3ne1C1 HIS 111 HA 0.00 0.11 0.81 -0.75 4.63 4.80 3ne1C1 HIS 111 HB2 -0.00 -0.04 0.10 -0.04 3.26 3.29 3ne1C1 HIS 111 HB3 0.00 0.02 0.02 -0.04 3.20 3.20 3ne1C1 HIS 111 HD2 -0.01 0.02 -0.10 -0.04 6.97 6.84 3ne1C1 HIS 111 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.61 3ne1C1 VAL 112 H 0.06 0.22 0.10 -0.55 8.24 8.07 3ne1C1 VAL 112 HA 0.04 0.41 1.18 -0.75 4.13 5.00 3ne1C1 VAL 112 HB 0.02 0.07 0.05 -0.04 2.12 2.22 3ne1C1 VAL 112 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.66 3ne1C1 VAL 112 HG23 0.02 -0.02 -0.18 -0.04 0.95 0.73 3ne1C1 SER 113 H 0.02 0.43 0.35 -0.55 8.46 8.72 3ne1C1 SER 113 HA 0.02 0.19 0.69 -0.75 4.49 4.64 3ne1C1 SER 113 HB2 0.01 0.04 -0.00 -0.04 3.95 3.97 3ne1C1 SER 113 HB3 0.01 -0.07 0.10 -0.04 3.93 3.92 3ne1C1 LEU 114 H 0.00 0.21 0.18 -0.55 8.37 8.21 3ne1C1 LEU 114 HA 0.00 0.25 1.25 -0.75 4.35 5.09 3ne1C1 LEU 114 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.65 3ne1C1 LEU 114 HB3 -0.00 -0.01 -0.07 -0.04 1.64 1.51 3ne1C1 LEU 114 HG 0.02 0.11 0.01 -0.04 1.64 1.73 3ne1C1 LEU 114 HD13 0.02 -0.01 -0.33 -0.04 0.93 0.58 3ne1C1 LEU 114 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.66 3ne1C1 THR 115 H -0.00 0.54 0.42 -0.55 8.28 8.69 3ne1C1 THR 115 HA -0.15 0.06 0.62 -0.75 4.39 4.17 3ne1C1 THR 115 HB -0.04 0.16 -0.64 -0.04 4.32 3.76 3ne1C1 THR 115 HG23 -0.02 -0.00 -0.21 -0.04 1.22 0.95 3ne1C1 HIS 116 H -0.29 0.25 0.14 -0.55 8.41 7.97 3ne1C1 HIS 116 HA -0.02 0.20 0.88 -0.75 4.63 4.93 3ne1C1 HIS 116 HB2 -0.03 0.04 -0.04 -0.04 3.26 3.19 3ne1C1 HIS 116 HB3 -0.05 0.01 0.04 -0.04 3.20 3.15 3ne1C1 HIS 116 HD2 -0.16 0.02 -0.19 -0.04 6.97 6.59 3ne1C1 HIS 116 HE1 0.02 0.00 0.00 -0.04 7.75 7.73 3ne1C1 GLU 117 H 0.06 0.61 0.26 -0.55 8.60 8.98 3ne1C1 GLU 117 HA 0.04 0.14 0.91 -0.75 4.29 4.63 3ne1C1 GLU 117 HB2 -0.01 0.04 -0.08 -0.04 2.09 2.01 3ne1C1 GLU 117 HB3 0.01 -0.00 0.11 -0.04 1.99 2.07 3ne1C1 GLU 117 HG2 0.02 0.01 -0.01 -0.04 2.34 2.31 3ne1C1 GLU 117 HG3 0.01 0.02 -0.01 -0.04 2.34 2.31 3ne1C1 GLY 118 H 0.06 0.21 0.12 -0.55 8.43 8.27 3ne1C1 GLY 118 HA2 0.03 0.06 0.37 -0.51 4.01 3.96 3ne1C1 GLY 118 HA3 0.03 0.01 0.36 -0.51 4.01 3.89 3ne1C1 ASP 119 H 0.02 0.14 0.34 -0.55 8.40 8.35 3ne1C1 ASP 119 HA 0.01 0.33 1.20 -0.75 4.63 5.42 3ne1C1 ASP 119 HB2 0.02 -0.10 0.33 -0.04 2.71 2.91 3ne1C1 ASP 119 HB3 0.01 0.08 0.12 -0.04 2.70 2.87 3ne1C1 THR 120 H 0.03 0.85 0.16 -0.55 8.28 8.78 3ne1C1 THR 120 HA 0.03 0.17 0.99 -0.75 4.39 4.83 3ne1C1 THR 120 HB 0.04 0.03 0.15 -0.04 4.32 4.49 3ne1C1 THR 120 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 3ne1C1 ALA 121 H 0.03 0.78 0.40 -0.55 8.40 9.06 3ne1C1 ALA 121 HA 0.06 0.23 1.32 -0.75 4.34 5.20 3ne1C1 ALA 121 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 3ne1C1 ALA 122 H 0.03 0.88 0.49 -0.55 8.40 9.26 3ne1C1 ALA 122 HA 0.03 0.34 1.27 -0.75 4.34 5.22 3ne1C1 ALA 122 HB3 0.02 -0.03 -0.13 -0.04 1.41 1.23 3ne1C1 ALA 123 H 0.02 0.48 0.39 -0.55 8.40 8.74 3ne1C1 ALA 123 HA 0.01 0.24 0.88 -0.75 4.34 4.72 3ne1C1 ALA 123 HB3 0.01 0.02 -0.30 -0.04 1.41 1.10 3ne1C1 VAL 124 H 0.01 0.50 0.41 -0.55 8.24 8.62 3ne1C1 VAL 124 HA 0.01 0.24 1.15 -0.75 4.13 4.77 3ne1C1 VAL 124 HB 0.01 -0.04 -0.12 -0.04 2.12 1.93 3ne1C1 VAL 124 HG13 0.01 -0.00 0.02 -0.04 0.97 0.96 3ne1C1 VAL 124 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 3ne1C1 ALA 125 H 0.01 0.82 0.42 -0.55 8.40 9.10 3ne1C1 ALA 125 HA 0.03 0.41 1.04 -0.75 4.34 5.07 3ne1C1 ALA 125 HB3 0.01 0.00 -0.29 -0.04 1.41 1.09 3ne1C1 ILE 126 H 0.04 0.31 0.22 -0.55 8.25 8.27 3ne1C1 ILE 126 HA 0.03 0.26 1.29 -0.75 4.18 5.01 3ne1C1 ILE 126 HB 0.13 -0.07 0.09 -0.04 1.89 1.99 3ne1C1 ILE 126 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 3ne1C1 LEU 127 H 0.02 0.61 0.42 -0.55 8.37 8.88 3ne1C1 LEU 127 HA -0.03 0.26 0.96 -0.75 4.35 4.79 3ne1C1 LEU 127 HB2 0.01 -0.01 0.07 -0.04 1.64 1.68 3ne1C1 LEU 127 HB3 -0.03 0.05 -0.11 -0.04 1.64 1.51 3ne1C1 LEU 127 HG 0.01 0.05 -0.14 -0.04 1.64 1.51 3ne1C1 LEU 127 HD13 0.02 0.02 -0.35 -0.04 0.93 0.58 3ne1C1 LEU 127 HD23 0.14 0.01 -0.25 -0.04 0.89 0.74 3ne1C1 GLU 128 H -0.05 0.71 0.42 -0.55 8.60 9.13 3ne1C1 GLU 128 HA -0.03 0.16 0.65 -0.75 4.29 4.32 3ne1C1 GLU 128 HB2 0.07 0.07 0.03 -0.04 2.09 2.22 3ne1C1 GLU 128 HB3 0.02 -0.00 0.01 -0.04 1.99 1.98 3ne1C1 GLU 128 HG2 0.01 0.01 -0.19 -0.04 2.34 2.13 3ne1C1 GLU 128 HG3 0.07 -0.04 -0.17 -0.04 2.34 2.15 3ne1C1 ALA 129 H -0.07 0.47 0.20 -0.55 8.40 8.46 3ne1C1 ALA 129 HA -0.14 0.22 0.83 -0.75 4.34 4.50 3ne1C1 ALA 129 HB3 -0.10 0.04 0.08 -0.04 1.41 1.39 3ne1C1 PRO 130 HA -0.00 0.06 0.09 -0.51 4.44 4.07 3ne1C1 PRO 130 HB2 0.01 -0.04 0.09 -0.04 2.28 2.30 3ne1C1 PRO 130 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 3ne1C1 PRO 130 HG2 0.02 -0.03 0.06 -0.04 2.03 2.04 3ne1C1 PRO 130 HG3 0.03 -0.01 0.11 -0.04 2.03 2.12 3ne1C1 PRO 130 HD2 -0.04 -0.00 0.14 -0.04 3.68 3.74 3ne1C1 PRO 130 HD3 -0.04 0.60 0.18 -0.04 3.65 4.35