============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 4 1.000 69.611 36.038 20.589 -99.200 -91.000 PHE 5 1.000 60.808 37.032 22.705 -99.200 -91.000 PHE 10 1.000 55.263 33.359 10.576 -99.200 -91.000 TYR 45 0.840 46.973 30.738 7.578 -99.200 -91.000 TYR 48 0.840 48.267 23.981 9.819 -99.200 -91.000 TYR 66 0.840 38.276 46.381 21.484 -99.200 -91.000 PHE 73 1.000 33.894 45.595 21.667 -99.200 -91.000 TYR 89 0.840 55.542 35.900 24.727 -99.200 -91.000 HIS 94 0.900 54.721 46.320 13.448 -99.200 -91.000 TYR 100 0.840 46.931 51.784 6.242 -99.200 -91.000 PHE 101 1.000 45.212 49.024 9.784 -99.200 -91.000 HIS 102 0.900 45.202 57.323 11.473 -99.200 -91.000 PHE 107 1.000 42.599 50.672 20.510 -99.200 -91.000 PHE 114 1.000 40.974 42.261 28.584 -99.200 -91.000 PHE 156 1.000 56.728 47.224 31.145 -99.200 -91.000 TYR 163 0.840 64.741 51.824 19.113 -99.200 -91.000 HIS 183 0.900 67.871 47.660 22.216 -99.200 -91.000 PHE 189 1.000 61.331 56.270 30.854 -99.200 -91.000 TYR 206 0.840 67.371 47.056 15.280 -99.200 -91.000 PHE 218 1.000 72.139 44.777 15.611 -99.200 -91.000 PHE 227 1.000 68.843 40.666 16.502 -99.200 -91.000 PHE 238 1.000 62.456 33.388 12.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1neyB1 ALA 2 HA 0.03 -0.05 0.17 -0.75 4.34 3.73 1neyB1 ALA 2 HB3 0.03 -0.02 -0.03 -0.04 1.41 1.35 1neyB1 ARG 3 H 0.04 0.07 0.05 -0.55 8.46 8.08 1neyB1 ARG 3 HA 0.06 0.13 0.73 -0.75 4.34 4.50 1neyB1 ARG 3 HB2 0.06 -0.06 0.08 -0.04 1.90 1.94 1neyB1 ARG 3 HB3 0.06 0.02 -0.10 -0.04 1.80 1.75 1neyB1 ARG 3 HG2 0.04 0.07 -0.08 -0.04 1.67 1.66 1neyB1 ARG 3 HG3 0.04 -0.05 0.04 -0.04 1.67 1.66 1neyB1 ARG 3 HD2 0.04 -0.03 -0.45 -0.04 3.22 2.74 1neyB1 ARG 3 HD3 0.03 0.10 -0.38 -0.04 3.22 2.93 1neyB1 THR 4 H 0.08 0.19 0.14 -0.55 8.28 8.14 1neyB1 THR 4 HA 0.11 0.04 0.50 -0.75 4.39 4.29 1neyB1 THR 4 HB 0.11 -0.03 0.06 -0.04 4.32 4.41 1neyB1 THR 4 HG23 0.09 0.05 -0.33 -0.04 1.22 0.99 1neyB1 PHE 5 H 0.23 0.16 0.22 -0.55 8.34 8.39 1neyB1 PHE 5 HA 0.05 0.24 0.47 -0.75 4.62 4.63 1neyB1 PHE 5 HB2 0.03 0.04 0.17 -0.04 3.15 3.34 1neyB1 PHE 5 HB3 0.03 -0.00 0.20 -0.04 3.06 3.24 1neyB1 PHE 5 HD2 0.01 0.06 -0.15 -0.04 7.28 7.17 1neyB1 PHE 5 HE2 0.01 0.04 -0.11 -0.04 7.38 7.28 1neyB1 PHE 5 HZ 0.34 -0.05 -0.13 -0.04 7.32 7.44 1neyB1 PHE 6 H -0.18 0.52 0.44 -0.55 8.34 8.56 1neyB1 PHE 6 HA -0.18 0.33 1.02 -0.75 4.62 5.04 1neyB1 PHE 6 HB2 -0.09 0.18 -0.07 -0.04 3.15 3.13 1neyB1 PHE 6 HB3 -0.15 -0.09 0.04 -0.04 3.06 2.81 1neyB1 PHE 6 HD2 -0.11 -0.01 -0.32 -0.04 7.28 6.80 1neyB1 PHE 6 HE2 -0.28 -0.06 -0.21 -0.04 7.38 6.79 1neyB1 PHE 6 HZ -0.66 -0.07 -0.23 -0.04 7.32 6.31 1neyB1 VAL 7 H -0.51 0.79 0.33 -0.55 8.24 8.31 1neyB1 VAL 7 HA -0.06 0.15 1.10 -0.75 4.13 4.56 1neyB1 VAL 7 HB -0.31 0.02 0.07 -0.04 2.12 1.86 1neyB1 VAL 7 HG13 -0.14 -0.03 -0.21 -0.04 0.97 0.55 1neyB1 VAL 7 HG23 -0.37 -0.01 -0.29 -0.04 0.95 0.24 1neyB1 GLY 8 H 0.14 0.67 0.32 -0.55 8.43 9.01 1neyB1 GLY 8 HA2 -0.04 0.31 0.95 -0.51 4.01 4.72 1neyB1 GLY 8 HA3 0.14 -0.06 0.33 -0.51 4.01 3.91 1neyB1 GLY 9 H 0.04 0.84 0.32 -0.55 8.43 9.09 1neyB1 GLY 9 HA2 0.02 0.19 1.00 -0.51 4.01 4.71 1neyB1 GLY 9 HA3 -0.20 0.04 0.36 -0.51 4.01 3.69 1neyB1 ASN 10 H 0.02 0.61 0.14 -0.55 8.53 8.76 1neyB1 ASN 10 HA -0.09 0.19 0.83 -0.75 4.76 4.94 1neyB1 ASN 10 HB2 0.00 0.02 -0.05 -0.04 2.88 2.81 1neyB1 ASN 10 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 1neyB1 ASN 10 HD21 -0.08 -0.04 -0.07 -0.04 7.03 6.80 1neyB1 ASN 10 HD22 -0.44 -0.03 -0.04 -0.04 7.74 7.19 1neyB1 PHE 11 H -0.10 0.59 0.19 -0.55 8.34 8.47 1neyB1 PHE 11 HA -0.10 0.06 0.32 -0.75 4.62 4.15 1neyB1 PHE 11 HB2 -0.04 0.08 0.13 -0.04 3.15 3.29 1neyB1 PHE 11 HB3 -0.05 0.00 0.03 -0.04 3.06 3.00 1neyB1 PHE 11 HD2 -0.11 -0.06 -0.20 -0.04 7.28 6.87 1neyB1 PHE 11 HE2 -0.20 0.01 -0.07 -0.04 7.38 7.08 1neyB1 PHE 11 HZ -0.11 0.04 -0.08 -0.04 7.32 7.13 1neyB1 LYS 12 H 0.02 0.01 -0.39 -0.55 8.42 7.50 1neyB1 LYS 12 HA -0.04 -0.00 0.21 -0.75 4.32 3.73 1neyB1 LYS 12 HB2 -0.00 0.19 -0.01 -0.04 1.87 2.01 1neyB1 LYS 12 HB3 -0.03 -0.08 0.13 -0.04 1.79 1.76 1neyB1 LYS 12 HG2 -0.14 -0.03 -0.07 -0.04 1.46 1.18 1neyB1 LYS 12 HG3 -0.02 0.20 -0.34 -0.04 1.46 1.26 1neyB1 LYS 12 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 1neyB1 LYS 12 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 1neyB1 LYS 12 HE2 -0.11 -0.00 -0.04 -0.04 2.99 2.79 1neyB1 LYS 12 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.92 1neyB1 LEU 13 H 0.00 0.11 0.07 -0.55 8.37 8.00 1neyB1 LEU 13 HA 0.04 0.11 0.61 -0.75 4.35 4.36 1neyB1 LEU 13 HB2 0.01 -0.05 0.08 -0.04 1.64 1.65 1neyB1 LEU 13 HB3 0.01 0.01 0.23 -0.04 1.64 1.85 1neyB1 LEU 13 HG 0.03 0.03 0.01 -0.04 1.64 1.67 1neyB1 LEU 13 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 1neyB1 LEU 13 HD23 0.02 0.00 0.03 -0.04 0.89 0.90 1neyB1 ASN 14 H 0.09 0.53 -0.07 -0.55 8.53 8.53 1neyB1 ASN 14 HA 0.02 0.06 0.71 -0.75 4.76 4.79 1neyB1 ASN 14 HB2 -0.01 0.22 -0.07 -0.04 2.88 2.98 1neyB1 ASN 14 HB3 -0.05 -0.08 -0.00 -0.04 2.79 2.61 1neyB1 ASN 14 HD21 0.01 0.50 -0.12 -0.04 7.03 7.38 1neyB1 ASN 14 HD22 -0.01 -0.12 -0.14 -0.04 7.74 7.44 1neyB1 GLY 15 H -0.01 0.12 0.11 -0.55 8.43 8.11 1neyB1 GLY 15 HA2 -0.12 -0.02 0.34 -0.51 4.01 3.70 1neyB1 GLY 15 HA3 -0.07 0.28 0.86 -0.51 4.01 4.56 1neyB1 SER 16 H -0.21 0.19 0.24 -0.55 8.46 8.13 1neyB1 SER 16 HA -0.10 0.22 0.61 -0.75 4.49 4.46 1neyB1 SER 16 HB2 -0.03 -0.00 0.18 -0.04 3.95 4.05 1neyB1 SER 16 HB3 -0.02 0.16 -0.01 -0.04 3.93 4.02 1neyB1 LYS 17 H -0.08 0.24 0.14 -0.55 8.42 8.17 1neyB1 LYS 17 HA -0.15 0.14 0.45 -0.75 4.32 4.00 1neyB1 LYS 17 HB2 -0.08 -0.03 0.15 -0.04 1.87 1.87 1neyB1 LYS 17 HB3 -0.24 0.10 0.04 -0.04 1.79 1.65 1neyB1 LYS 17 HG2 -0.14 0.04 0.05 -0.04 1.46 1.37 1neyB1 LYS 17 HG3 0.13 -0.04 0.09 -0.04 1.46 1.60 1neyB1 LYS 17 HD2 -0.11 0.03 0.03 -0.04 1.69 1.60 1neyB1 LYS 17 HD3 -0.16 0.00 0.03 -0.04 1.68 1.52 1neyB1 LYS 17 HE2 -0.79 0.01 0.01 -0.04 2.99 2.17 1neyB1 LYS 17 HE3 -1.20 -0.01 0.02 -0.04 2.99 1.76 1neyB1 GLN 18 H -0.05 0.07 -0.15 -0.55 8.47 7.80 1neyB1 GLN 18 HA 0.02 0.17 0.35 -0.75 4.36 4.14 1neyB1 GLN 18 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 1neyB1 GLN 18 HB3 -0.03 -0.06 0.06 -0.04 2.02 1.95 1neyB1 GLN 18 HG2 -0.02 0.01 -0.16 -0.04 2.40 2.19 1neyB1 GLN 18 HG3 -0.00 0.04 0.03 -0.04 2.39 2.41 1neyB1 GLN 18 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1neyB1 GLN 18 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 1neyB1 SER 19 H -0.08 -0.00 -0.18 -0.55 8.46 7.65 1neyB1 SER 19 HA -0.07 0.14 0.42 -0.75 4.49 4.23 1neyB1 SER 19 HB2 -0.11 0.11 0.11 -0.04 3.95 4.03 1neyB1 SER 19 HB3 -0.08 -0.02 0.09 -0.04 3.93 3.89 1neyB1 ILE 20 H -0.13 0.49 -0.11 -0.55 8.25 7.95 1neyB1 ILE 20 HA -0.11 0.10 0.56 -0.75 4.18 3.97 1neyB1 ILE 20 HB -0.11 0.09 0.12 -0.04 1.89 1.96 1neyB1 ILE 20 HG12 -0.00 0.06 0.02 -0.04 1.49 1.52 1neyB1 ILE 20 HG13 -0.20 -0.23 0.07 -0.04 1.21 0.80 1neyB1 ILE 20 HG23 0.11 0.02 -0.10 -0.04 0.93 0.92 1neyB1 ILE 20 HD13 -0.25 0.03 -0.05 -0.04 0.88 0.57 1neyB1 LYS 21 H 0.05 0.50 -0.10 -0.55 8.42 8.32 1neyB1 LYS 21 HA -0.06 0.07 0.48 -0.75 4.32 4.05 1neyB1 LYS 21 HB2 0.15 0.03 0.14 -0.04 1.87 2.15 1neyB1 LYS 21 HB3 0.05 0.08 0.18 -0.04 1.79 2.06 1neyB1 LYS 21 HG2 0.00 -0.01 -0.20 -0.04 1.46 1.20 1neyB1 LYS 21 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 1neyB1 LYS 21 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 1neyB1 LYS 21 HD3 0.11 -0.03 -0.01 -0.04 1.68 1.71 1neyB1 LYS 21 HE2 0.02 0.06 -0.03 -0.04 2.99 3.00 1neyB1 LYS 21 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 1neyB1 GLU 22 H -0.03 0.42 -0.27 -0.55 8.60 8.18 1neyB1 GLU 22 HA -0.02 0.03 0.39 -0.75 4.29 3.94 1neyB1 GLU 22 HB2 -0.05 0.11 0.13 -0.04 2.09 2.24 1neyB1 GLU 22 HB3 -0.03 -0.03 0.00 -0.04 1.99 1.89 1neyB1 GLU 22 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1neyB1 GLU 22 HG3 -0.02 0.20 0.09 -0.04 2.34 2.57 1neyB1 ILE 23 H -0.07 0.36 -0.22 -0.55 8.25 7.77 1neyB1 ILE 23 HA -0.04 0.03 0.45 -0.75 4.18 3.86 1neyB1 ILE 23 HB -0.11 0.05 0.18 -0.04 1.89 1.97 1neyB1 ILE 23 HG12 -0.23 0.02 -0.06 -0.04 1.49 1.18 1neyB1 ILE 23 HG13 -0.18 0.06 0.06 -0.04 1.21 1.10 1neyB1 ILE 23 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.68 1neyB1 ILE 23 HD13 -0.66 -0.04 -0.04 -0.04 0.88 0.11 1neyB1 VAL 24 H -0.01 0.58 -0.10 -0.55 8.24 8.16 1neyB1 VAL 24 HA 0.04 0.03 0.37 -0.75 4.13 3.81 1neyB1 VAL 24 HB -0.05 0.04 0.10 -0.04 2.12 2.17 1neyB1 VAL 24 HG13 -0.03 0.01 -0.26 -0.04 0.97 0.65 1neyB1 VAL 24 HG23 0.02 0.02 -0.00 -0.04 0.95 0.95 1neyB1 GLU 25 H -0.02 0.66 -0.05 -0.55 8.60 8.64 1neyB1 GLU 25 HA -0.01 0.08 0.45 -0.75 4.29 4.06 1neyB1 GLU 25 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 1neyB1 GLU 25 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 1neyB1 GLU 25 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 1neyB1 GLU 25 HG3 -0.03 0.10 0.09 -0.04 2.34 2.46 1neyB1 ARG 26 H 0.00 0.44 -0.37 -0.55 8.46 7.98 1neyB1 ARG 26 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1neyB1 ARG 26 HB2 0.01 0.00 0.11 -0.04 1.90 1.98 1neyB1 ARG 26 HB3 0.02 0.17 0.15 -0.04 1.80 2.11 1neyB1 ARG 26 HG2 0.04 0.01 -0.21 -0.04 1.67 1.48 1neyB1 ARG 26 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 1neyB1 ARG 26 HD2 0.04 0.00 -0.03 -0.04 3.22 3.19 1neyB1 ARG 26 HD3 0.03 -0.05 0.03 -0.04 3.22 3.18 1neyB1 LEU 27 H 0.04 0.45 -0.19 -0.55 8.37 8.13 1neyB1 LEU 27 HA 0.04 -0.02 0.38 -0.75 4.35 4.00 1neyB1 LEU 27 HB2 0.06 0.12 0.15 -0.04 1.64 1.92 1neyB1 LEU 27 HB3 0.05 -0.02 -0.05 -0.04 1.64 1.59 1neyB1 LEU 27 HG 0.16 0.05 -0.00 -0.04 1.64 1.80 1neyB1 LEU 27 HD13 0.23 -0.02 -0.10 -0.04 0.93 0.99 1neyB1 LEU 27 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.85 1neyB1 ASN 28 H 0.01 0.52 -0.17 -0.55 8.53 8.35 1neyB1 ASN 28 HA 0.01 0.01 0.30 -0.75 4.76 4.32 1neyB1 ASN 28 HB2 -0.00 0.06 0.18 -0.04 2.88 3.07 1neyB1 ASN 28 HB3 -0.00 -0.00 0.04 -0.04 2.79 2.79 1neyB1 ASN 28 HD21 -0.01 -0.09 0.00 -0.04 7.03 6.89 1neyB1 ASN 28 HD22 -0.02 0.45 0.08 -0.04 7.74 8.20 1neyB1 THR 29 H 0.01 0.33 -0.42 -0.55 8.28 7.65 1neyB1 THR 29 HA 0.00 0.15 0.73 -0.75 4.39 4.52 1neyB1 THR 29 HB 0.00 -0.10 0.14 -0.04 4.32 4.32 1neyB1 THR 29 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 1neyB1 ALA 30 H 0.01 0.33 -0.35 -0.55 8.40 7.84 1neyB1 ALA 30 HA 0.01 -0.07 0.41 -0.75 4.34 3.94 1neyB1 ALA 30 HB3 0.01 0.04 0.01 -0.04 1.41 1.42 1neyB1 SER 31 H 0.00 0.06 0.12 -0.55 8.46 8.09 1neyB1 SER 31 HA 0.00 0.17 0.78 -0.75 4.49 4.69 1neyB1 SER 31 HB2 0.00 -0.06 0.20 -0.04 3.95 4.05 1neyB1 SER 31 HB3 0.00 0.00 0.04 -0.04 3.93 3.93 1neyB1 ILE 32 H 0.00 0.33 0.10 -0.55 8.25 8.13 1neyB1 ILE 32 HA 0.00 0.12 0.69 -0.75 4.18 4.24 1neyB1 ILE 32 HB -0.00 0.07 -0.03 -0.04 1.89 1.89 1neyB1 ILE 32 HG12 -0.00 0.10 -0.15 -0.04 1.49 1.40 1neyB1 ILE 32 HG13 -0.00 0.04 -0.16 -0.04 1.21 1.05 1neyB1 ILE 32 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.57 1neyB1 ILE 32 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.69 1neyB1 PRO 33 HA 0.01 0.06 0.46 -0.51 4.44 4.45 1neyB1 PRO 33 HB2 0.03 -0.01 -0.21 -0.04 2.28 2.05 1neyB1 PRO 33 HB3 0.01 0.02 0.05 -0.04 2.02 2.05 1neyB1 PRO 33 HG2 0.03 0.12 -0.05 -0.04 2.03 2.09 1neyB1 PRO 33 HG3 0.01 0.03 -0.01 -0.04 2.03 2.01 1neyB1 PRO 33 HD2 0.03 0.14 0.03 -0.04 3.68 3.83 1neyB1 PRO 33 HD3 0.01 0.11 0.08 -0.04 3.65 3.82 1neyB1 GLU 34 H 0.01 0.10 0.15 -0.55 8.60 8.31 1neyB1 GLU 34 HA 0.01 0.14 0.54 -0.75 4.29 4.23 1neyB1 GLU 34 HB2 0.01 -0.05 0.14 -0.04 2.09 2.15 1neyB1 GLU 34 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1neyB1 GLU 34 HG2 0.01 0.06 0.06 -0.04 2.34 2.42 1neyB1 GLU 34 HG3 0.01 -0.02 0.08 -0.04 2.34 2.37 1neyB1 ASN 35 H 0.02 0.01 -0.17 -0.55 8.53 7.84 1neyB1 ASN 35 HA 0.04 0.22 0.56 -0.75 4.76 4.83 1neyB1 ASN 35 HB2 0.03 -0.05 0.04 -0.04 2.88 2.85 1neyB1 ASN 35 HB3 0.04 -0.01 0.15 -0.04 2.79 2.92 1neyB1 ASN 35 HD21 0.03 -0.03 0.02 -0.04 7.03 7.01 1neyB1 ASN 35 HD22 0.04 0.06 -0.05 -0.04 7.74 7.75 1neyB1 VAL 36 H 0.04 0.49 -0.31 -0.55 8.24 7.91 1neyB1 VAL 36 HA 0.11 0.22 0.65 -0.75 4.13 4.36 1neyB1 VAL 36 HB 0.03 0.00 -0.11 -0.04 2.12 2.01 1neyB1 VAL 36 HB 0.03 0.00 -0.11 -0.04 2.12 2.01 1neyB1 VAL 36 HG13 0.03 0.00 -0.09 -0.04 0.97 0.87 1neyB1 VAL 36 HG13 0.03 0.00 -0.09 -0.04 0.97 0.87 1neyB1 VAL 36 HG23 0.35 0.02 -0.01 -0.04 0.95 1.26 1neyB1 VAL 36 HG23 0.35 0.02 -0.01 -0.04 0.95 1.26 1neyB1 GLU 37 H -0.04 0.70 0.24 -0.55 8.60 8.96 1neyB1 GLU 37 HA -0.08 0.27 0.91 -0.75 4.29 4.63 1neyB1 GLU 37 HB2 0.04 0.02 -0.06 -0.04 2.09 2.05 1neyB1 GLU 37 HB3 -0.05 -0.04 0.07 -0.04 1.99 1.94 1neyB1 GLU 37 HG2 -0.34 -0.10 -0.32 -0.04 2.34 1.54 1neyB1 GLU 37 HG3 -0.02 0.09 -0.04 -0.04 2.34 2.34 1neyB1 VAL 38 H -0.15 0.87 0.28 -0.55 8.24 8.69 1neyB1 VAL 38 HA -0.34 0.24 0.99 -0.75 4.13 4.26 1neyB1 VAL 38 HB -0.07 0.04 0.02 -0.04 2.12 2.07 1neyB1 VAL 38 HG13 -0.00 -0.03 -0.15 -0.04 0.97 0.75 1neyB1 VAL 38 HG23 -0.14 -0.00 -0.20 -0.04 0.95 0.56 1neyB1 VAL 39 H -0.32 0.59 0.27 -0.55 8.24 8.23 1neyB1 VAL 39 HA -0.11 0.39 0.97 -0.75 4.13 4.62 1neyB1 VAL 39 HB -0.30 -0.11 -0.02 -0.04 2.12 1.65 1neyB1 VAL 39 HG13 -0.07 -0.02 -0.44 -0.04 0.97 0.40 1neyB1 VAL 39 HG23 -0.47 0.02 -0.36 -0.04 0.95 0.10 1neyB1 ILE 40 H -0.06 0.70 0.32 -0.55 8.25 8.66 1neyB1 ILE 40 HA -0.18 0.07 0.94 -0.75 4.18 4.26 1neyB1 ILE 40 HB -0.33 -0.04 0.01 -0.04 1.89 1.50 1neyB1 ILE 40 HG12 -0.01 0.15 0.05 -0.04 1.49 1.64 1neyB1 ILE 40 HG13 -0.10 -0.08 0.08 -0.04 1.21 1.08 1neyB1 ILE 40 HG23 0.12 0.00 -0.09 -0.04 0.93 0.92 1neyB1 ILE 40 HD13 0.05 0.00 -0.08 -0.04 0.88 0.81 1neyB1 CYS 41 H -0.59 0.58 0.29 -0.55 8.50 8.23 1neyB1 CYS 41 HA -0.22 0.51 1.03 -0.75 4.58 5.15 1neyB1 CYS 41 HB2 -0.18 -0.14 0.19 -0.04 2.97 2.79 1neyB1 CYS 41 HB3 -0.12 -0.05 -0.22 -0.04 2.97 2.54 1neyB1 PRO 42 HA -0.13 0.09 0.54 -0.51 4.44 4.44 1neyB1 PRO 42 HB2 0.19 0.01 -0.04 -0.04 2.28 2.40 1neyB1 PRO 42 HB3 0.01 0.00 0.01 -0.04 2.02 2.01 1neyB1 PRO 42 HG2 0.01 -0.02 -0.22 -0.04 2.03 1.76 1neyB1 PRO 42 HG3 -0.00 0.08 -0.10 -0.04 2.03 1.97 1neyB1 PRO 42 HD2 -0.14 0.38 0.29 -0.04 3.68 4.17 1neyB1 PRO 42 HD3 -0.31 0.13 -0.16 -0.04 3.65 3.27 1neyB1 PRO 43 HA 0.03 0.05 0.49 -0.51 4.44 4.50 1neyB1 PRO 43 HB2 0.15 -0.09 -0.04 -0.04 2.28 2.26 1neyB1 PRO 43 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 1neyB1 PRO 43 HG2 0.27 0.07 -0.01 -0.04 2.03 2.32 1neyB1 PRO 43 HG3 0.13 0.18 0.18 -0.04 2.03 2.48 1neyB1 PRO 43 HD2 0.37 0.04 0.18 -0.04 3.68 4.23 1neyB1 PRO 43 HD3 0.27 0.23 0.26 -0.04 3.65 4.37 1neyB1 ALA 44 H -0.02 0.16 0.18 -0.55 8.40 8.18 1neyB1 ALA 44 HA -0.01 0.13 0.32 -0.75 4.34 4.03 1neyB1 ALA 44 HB3 -0.03 0.02 0.12 -0.04 1.41 1.49 1neyB1 THR 45 H -0.11 0.05 -0.30 -0.55 8.28 7.37 1neyB1 THR 45 HA -0.17 0.09 0.33 -0.75 4.39 3.89 1neyB1 THR 45 HB -0.57 -0.00 -0.06 -0.04 4.32 3.64 1neyB1 THR 45 HG23 -0.51 0.01 -0.04 -0.04 1.22 0.64 1neyB1 TYR 46 H -0.02 0.50 -0.59 -0.55 8.29 7.63 1neyB1 TYR 46 HA 0.09 0.12 0.75 -0.75 4.56 4.77 1neyB1 TYR 46 HB2 0.09 0.12 -0.05 -0.04 3.06 3.19 1neyB1 TYR 46 HB3 0.17 -0.03 0.07 -0.04 2.98 3.15 1neyB1 TYR 46 HD2 0.06 0.06 -0.11 -0.04 7.15 7.12 1neyB1 TYR 46 HE2 -0.01 0.05 -0.16 -0.04 6.85 6.69 1neyB1 LEU 47 H 0.06 0.44 -0.14 -0.55 8.37 8.18 1neyB1 LEU 47 HA 0.05 0.10 0.32 -0.75 4.35 4.07 1neyB1 LEU 47 HB2 0.03 0.02 0.15 -0.04 1.64 1.79 1neyB1 LEU 47 HB3 0.02 0.07 -0.08 -0.04 1.64 1.61 1neyB1 LEU 47 HG 0.02 0.01 -0.08 -0.04 1.64 1.55 1neyB1 LEU 47 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1neyB1 LEU 47 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 1neyB1 ASP 48 H 0.06 0.12 -0.06 -0.55 8.40 7.97 1neyB1 ASP 48 HA 0.05 0.29 0.46 -0.75 4.63 4.67 1neyB1 ASP 48 HB2 0.04 0.01 0.13 -0.04 2.71 2.85 1neyB1 ASP 48 HB3 0.08 -0.09 0.09 -0.04 2.70 2.74 1neyB1 TYR 49 H 0.22 0.04 -0.27 -0.55 8.29 7.73 1neyB1 TYR 49 HA 0.04 0.07 0.38 -0.75 4.56 4.30 1neyB1 TYR 49 HB2 0.09 -0.02 0.09 -0.04 3.06 3.18 1neyB1 TYR 49 HB3 0.14 0.04 0.06 -0.04 2.98 3.19 1neyB1 TYR 49 HD2 0.05 0.00 -0.01 -0.04 7.15 7.15 1neyB1 TYR 49 HE2 -0.00 0.07 0.03 -0.04 6.85 6.91 1neyB1 SER 50 H 0.14 0.48 -0.23 -0.55 8.46 8.31 1neyB1 SER 50 HA -0.12 -0.02 0.38 -0.75 4.49 3.98 1neyB1 SER 50 HB2 0.03 0.13 0.14 -0.04 3.95 4.21 1neyB1 SER 50 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.82 1neyB1 VAL 51 H 0.02 0.54 -0.10 -0.55 8.24 8.14 1neyB1 VAL 51 HA -0.01 -0.00 0.48 -0.75 4.13 3.84 1neyB1 VAL 51 HB 0.01 0.11 0.22 -0.04 2.12 2.43 1neyB1 VAL 51 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 1neyB1 VAL 51 HG23 0.01 0.00 -0.12 -0.04 0.95 0.80 1neyB1 SER 52 H -0.01 0.42 -0.27 -0.55 8.46 8.05 1neyB1 SER 52 HA -0.01 0.05 0.34 -0.75 4.49 4.12 1neyB1 SER 52 HB2 0.01 -0.08 0.08 -0.04 3.95 3.93 1neyB1 SER 52 HB3 0.03 0.04 0.11 -0.04 3.93 4.07 1neyB1 LEU 53 H -0.14 0.29 -0.42 -0.55 8.37 7.56 1neyB1 LEU 53 HA -0.10 0.04 0.55 -0.75 4.35 4.09 1neyB1 LEU 53 HB2 -0.19 0.10 0.07 -0.04 1.64 1.58 1neyB1 LEU 53 HB3 -0.14 -0.10 -0.01 -0.04 1.64 1.35 1neyB1 LEU 53 HG -0.63 0.23 0.01 -0.04 1.64 1.20 1neyB1 LEU 53 HD13 -0.60 -0.05 -0.06 -0.04 0.93 0.18 1neyB1 LEU 53 HD23 -0.19 -0.02 -0.02 -0.04 0.89 0.61 1neyB1 VAL 54 H -0.05 0.33 -0.18 -0.55 8.24 7.79 1neyB1 VAL 54 HA -0.02 -0.08 0.43 -0.75 4.13 3.70 1neyB1 VAL 54 HB -0.01 0.15 0.16 -0.04 2.12 2.37 1neyB1 VAL 54 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.83 1neyB1 VAL 54 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 1neyB1 LYS 55 H -0.01 0.12 0.06 -0.55 8.42 8.03 1neyB1 LYS 55 HA -0.01 0.11 0.61 -0.75 4.32 4.29 1neyB1 LYS 55 HB2 -0.01 -0.02 0.20 -0.04 1.87 2.00 1neyB1 LYS 55 HB3 -0.00 -0.05 0.19 -0.04 1.79 1.88 1neyB1 LYS 55 HG2 -0.01 0.11 -0.06 -0.04 1.46 1.46 1neyB1 LYS 55 HG3 -0.02 0.16 -0.27 -0.04 1.46 1.29 1neyB1 LYS 55 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.64 1neyB1 LYS 55 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 1neyB1 LYS 55 HE2 -0.01 -0.09 0.00 -0.04 2.99 2.86 1neyB1 LYS 55 HE3 -0.01 0.07 -0.02 -0.04 2.99 2.99 1neyB1 LYS 56 H -0.00 0.28 -0.12 -0.55 8.42 8.03 1neyB1 LYS 56 HA 0.00 0.17 0.69 -0.75 4.32 4.43 1neyB1 LYS 56 HB2 0.00 0.05 -0.31 -0.04 1.87 1.57 1neyB1 LYS 56 HB3 0.00 -0.08 0.05 -0.04 1.79 1.72 1neyB1 LYS 56 HG2 0.00 0.03 -0.10 -0.04 1.46 1.35 1neyB1 LYS 56 HG3 -0.00 -0.18 -0.04 -0.04 1.46 1.20 1neyB1 LYS 56 HD2 0.00 -0.08 0.16 -0.04 1.69 1.72 1neyB1 LYS 56 HD3 0.00 0.22 0.22 -0.04 1.68 2.08 1neyB1 LYS 56 HE2 0.00 0.12 0.04 -0.04 2.99 3.10 1neyB1 LYS 56 HE3 0.00 -0.13 0.01 -0.04 2.99 2.83 1neyB1 PRO 57 HA 0.00 0.09 0.36 -0.51 4.44 4.38 1neyB1 PRO 57 HB2 0.01 0.07 0.05 -0.04 2.28 2.37 1neyB1 PRO 57 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1neyB1 PRO 57 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 1neyB1 PRO 57 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1neyB1 PRO 57 HD2 0.00 0.14 0.22 -0.04 3.68 3.99 1neyB1 PRO 57 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 1neyB1 GLN 58 H -0.00 0.06 -0.29 -0.55 8.47 7.70 1neyB1 GLN 58 HA -0.01 0.15 0.50 -0.75 4.36 4.25 1neyB1 GLN 58 HB2 -0.01 -0.05 -0.05 -0.04 2.15 2.00 1neyB1 GLN 58 HB3 -0.03 -0.05 0.01 -0.04 2.02 1.92 1neyB1 GLN 58 HG2 0.00 0.08 0.04 -0.04 2.40 2.49 1neyB1 GLN 58 HG3 0.00 0.08 0.13 -0.04 2.39 2.56 1neyB1 GLN 58 HE21 0.01 0.40 -0.22 -0.04 6.97 7.11 1neyB1 GLN 58 HE22 0.00 -0.05 -0.10 -0.04 7.69 7.51 1neyB1 VAL 59 H -0.01 0.45 -0.43 -0.55 8.24 7.70 1neyB1 VAL 59 HA -0.03 0.31 0.95 -0.75 4.13 4.60 1neyB1 VAL 59 HB 0.00 0.03 0.08 -0.04 2.12 2.19 1neyB1 VAL 59 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 1neyB1 VAL 59 HG23 0.01 -0.04 -0.17 -0.04 0.95 0.71 1neyB1 THR 60 H -0.03 0.64 0.45 -0.55 8.28 8.79 1neyB1 THR 60 HA 0.01 0.20 0.68 -0.75 4.39 4.53 1neyB1 THR 60 HB 0.07 -0.09 0.21 -0.04 4.32 4.46 1neyB1 THR 60 HG23 0.03 0.04 -0.13 -0.04 1.22 1.12 1neyB1 VAL 61 H 0.03 0.24 0.25 -0.55 8.24 8.21 1neyB1 VAL 61 HA -0.03 0.31 1.07 -0.75 4.13 4.72 1neyB1 VAL 61 HB 0.00 0.01 0.10 -0.04 2.12 2.19 1neyB1 VAL 61 HG13 -0.03 0.01 -0.02 -0.04 0.97 0.89 1neyB1 VAL 61 HG23 -0.01 -0.00 -0.23 -0.04 0.95 0.67 1neyB1 GLY 62 H -0.05 0.79 0.34 -0.55 8.43 8.95 1neyB1 GLY 62 HA2 0.07 0.14 0.91 -0.51 4.01 4.61 1neyB1 GLY 62 HA3 0.05 -0.02 0.13 -0.51 4.01 3.66 1neyB1 ALA 63 H 0.03 0.63 0.29 -0.55 8.40 8.79 1neyB1 ALA 63 HA -0.03 0.24 0.84 -0.75 4.34 4.64 1neyB1 ALA 63 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.48 1neyB1 GLN 64 H -0.03 0.15 0.17 -0.55 8.47 8.21 1neyB1 GLN 64 HA -0.04 0.10 0.58 -0.75 4.36 4.25 1neyB1 GLN 64 HB2 -0.04 -0.03 0.05 -0.04 2.15 2.09 1neyB1 GLN 64 HB3 -0.06 -0.06 0.05 -0.04 2.02 1.90 1neyB1 GLN 64 HG2 -0.08 -0.05 -0.05 -0.04 2.40 2.18 1neyB1 GLN 64 HG3 -0.07 0.17 -0.23 -0.04 2.39 2.23 1neyB1 GLN 64 HE21 -0.06 0.43 -0.12 -0.04 6.97 7.18 1neyB1 GLN 64 HE22 0.04 0.46 -0.03 -0.04 7.69 8.12 1neyB1 ASN 65 H -0.02 0.13 0.05 -0.55 8.53 8.14 1neyB1 ASN 65 HA -0.03 0.28 0.39 -0.75 4.76 4.66 1neyB1 ASN 65 HB2 -0.04 0.14 0.02 -0.04 2.88 2.96 1neyB1 ASN 65 HB3 -0.05 -0.08 -0.11 -0.04 2.79 2.52 1neyB1 ASN 65 HD21 -0.06 -0.04 -0.09 -0.04 7.03 6.80 1neyB1 ASN 65 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.65 1neyB1 ALA 66 H -0.05 0.33 0.18 -0.55 8.40 8.32 1neyB1 ALA 66 HA 0.01 0.01 0.45 -0.75 4.34 4.06 1neyB1 ALA 66 HB3 0.02 0.02 -0.13 -0.04 1.41 1.27 1neyB1 TYR 67 H 0.09 0.63 0.31 -0.55 8.29 8.77 1neyB1 TYR 67 HA -0.20 0.12 0.67 -0.75 4.56 4.40 1neyB1 TYR 67 HB2 -0.09 -0.02 0.12 -0.04 3.06 3.02 1neyB1 TYR 67 HB3 -0.15 0.15 0.13 -0.04 2.98 3.07 1neyB1 TYR 67 HD2 -0.28 0.07 0.00 -0.04 7.15 6.90 1neyB1 TYR 67 HE2 -0.80 0.04 -0.05 -0.04 6.85 6.00 1neyB1 LEU 68 H -1.70 0.12 0.13 -0.55 8.37 6.37 1neyB1 LEU 68 HA -0.39 0.23 0.72 -0.75 4.35 4.15 1neyB1 LEU 68 HB2 -0.39 0.07 0.04 -0.04 1.64 1.32 1neyB1 LEU 68 HB3 -0.41 0.01 -0.08 -0.04 1.64 1.12 1neyB1 LEU 68 HG -0.91 -0.07 0.07 -0.04 1.64 0.69 1neyB1 LEU 68 HD13 -0.69 0.00 -0.15 -0.04 0.93 0.05 1neyB1 LEU 68 HD23 -0.03 0.01 0.00 -0.04 0.89 0.83 1neyB1 LYS 69 H -0.61 0.06 -0.19 -0.55 8.42 7.12 1neyB1 LYS 69 HA -1.14 0.22 0.64 -0.75 4.32 3.28 1neyB1 LYS 69 HB2 -0.08 -0.04 -0.08 -0.04 1.87 1.63 1neyB1 LYS 69 HB3 -0.08 0.02 0.11 -0.04 1.79 1.80 1neyB1 LYS 69 HG2 -0.49 -0.10 -0.34 -0.04 1.46 0.50 1neyB1 LYS 69 HG3 -0.06 0.00 -0.05 -0.04 1.46 1.31 1neyB1 LYS 69 HD2 -0.08 -0.01 0.05 -0.04 1.69 1.61 1neyB1 LYS 69 HD3 -0.41 0.15 0.14 -0.04 1.68 1.52 1neyB1 LYS 69 HE2 -0.08 0.02 0.00 -0.04 2.99 2.90 1neyB1 LYS 69 HE3 -0.21 0.02 -0.06 -0.04 2.99 2.70 1neyB1 ALA 70 H -0.03 0.21 0.11 -0.55 8.40 8.15 1neyB1 ALA 70 HA 0.22 -0.02 0.59 -0.75 4.34 4.37 1neyB1 ALA 70 HB3 0.28 0.03 0.05 -0.04 1.41 1.73 1neyB1 SER 71 H 0.12 0.19 0.02 -0.55 8.46 8.24 1neyB1 SER 71 HA 0.13 0.14 0.51 -0.75 4.49 4.51 1neyB1 SER 71 HB2 0.07 -0.01 0.08 -0.04 3.95 4.04 1neyB1 SER 71 HB3 0.08 0.09 -0.16 -0.04 3.93 3.90 1neyB1 GLY 72 H 0.09 0.23 0.13 -0.55 8.43 8.33 1neyB1 GLY 72 HA2 -0.03 0.08 0.23 -0.51 4.01 3.78 1neyB1 GLY 72 HA3 0.07 0.17 0.78 -0.51 4.01 4.52 1neyB1 ALA 73 H -0.66 0.21 0.04 -0.55 8.40 7.44 1neyB1 ALA 73 HA -0.27 0.12 0.43 -0.75 4.34 3.86 1neyB1 ALA 73 HB3 -0.29 0.03 0.14 -0.04 1.41 1.24 1neyB1 PHE 74 H -0.18 0.48 -0.00 -0.55 8.34 8.08 1neyB1 PHE 74 HA -0.16 0.21 0.80 -0.75 4.62 4.72 1neyB1 PHE 74 HB2 -0.23 -0.00 -0.05 -0.04 3.15 2.83 1neyB1 PHE 74 HB3 -0.52 0.02 -0.00 -0.04 3.06 2.52 1neyB1 PHE 74 HD2 -0.14 0.04 -0.30 -0.04 7.28 6.84 1neyB1 PHE 74 HE2 0.06 0.11 -0.08 -0.04 7.38 7.43 1neyB1 PHE 74 HZ 0.09 0.04 -0.06 -0.04 7.32 7.35 1neyB1 THR 75 H -0.07 0.17 -0.11 -0.55 8.28 7.72 1neyB1 THR 75 HA -0.02 -0.01 0.41 -0.75 4.39 4.02 1neyB1 THR 75 HB -0.03 0.03 0.09 -0.04 4.32 4.36 1neyB1 THR 75 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 1neyB1 GLY 76 H -0.01 0.12 0.21 -0.55 8.43 8.20 1neyB1 GLY 76 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 1neyB1 GLY 76 HA3 -0.02 0.12 0.52 -0.51 4.01 4.11 1neyB1 GLU 77 H -0.01 0.43 -0.19 -0.55 8.60 8.28 1neyB1 GLU 77 HA -0.02 0.07 0.60 -0.75 4.29 4.18 1neyB1 GLU 77 HB2 -0.04 0.09 0.01 -0.04 2.09 2.11 1neyB1 GLU 77 HB3 -0.00 -0.00 0.06 -0.04 1.99 2.00 1neyB1 GLU 77 HG2 -0.11 0.09 -0.19 -0.04 2.34 2.09 1neyB1 GLU 77 HG3 -0.50 -0.06 -0.05 -0.04 2.34 1.69 1neyB1 ASN 78 H 0.01 0.10 0.14 -0.55 8.53 8.24 1neyB1 ASN 78 HA 0.02 0.19 0.87 -0.75 4.76 5.09 1neyB1 ASN 78 HB2 0.01 0.10 0.17 -0.04 2.88 3.12 1neyB1 ASN 78 HB3 0.01 -0.01 0.14 -0.04 2.79 2.89 1neyB1 ASN 78 HD21 -0.02 0.37 0.06 -0.04 7.03 7.40 1neyB1 ASN 78 HD22 -0.03 -0.09 0.02 -0.04 7.74 7.60 1neyB1 SER 79 H 0.04 0.20 0.18 -0.55 8.46 8.33 1neyB1 SER 79 HA 0.09 0.23 0.91 -0.75 4.49 4.97 1neyB1 SER 79 HB2 0.09 0.15 -0.03 -0.04 3.95 4.12 1neyB1 SER 79 HB3 0.06 -0.05 0.18 -0.04 3.93 4.07 1neyB1 VAL 80 H 0.13 0.31 0.12 -0.55 8.24 8.25 1neyB1 VAL 80 HA 0.03 0.06 0.35 -0.75 4.13 3.82 1neyB1 VAL 80 HB -0.02 0.13 -0.04 -0.04 2.12 2.15 1neyB1 VAL 80 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 1neyB1 VAL 80 HG23 0.07 0.03 -0.11 -0.04 0.95 0.90 1neyB1 ASP 81 H 0.09 0.06 -0.16 -0.55 8.40 7.85 1neyB1 ASP 81 HA 0.00 0.24 0.55 -0.75 4.63 4.67 1neyB1 ASP 81 HB2 0.07 -0.02 0.07 -0.04 2.71 2.79 1neyB1 ASP 81 HB3 0.03 0.05 -0.03 -0.04 2.70 2.72 1neyB1 GLN 82 H 0.04 0.08 -0.24 -0.55 8.47 7.81 1neyB1 GLN 82 HA 0.02 0.12 0.59 -0.75 4.36 4.34 1neyB1 GLN 82 HB2 0.03 -0.01 0.20 -0.04 2.15 2.33 1neyB1 GLN 82 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 1neyB1 GLN 82 HG2 0.03 0.05 0.02 -0.04 2.40 2.46 1neyB1 GLN 82 HG3 0.04 -0.04 0.04 -0.04 2.39 2.38 1neyB1 GLN 82 HE21 0.03 -0.07 0.09 -0.04 6.97 6.98 1neyB1 GLN 82 HE22 0.03 0.04 0.04 -0.04 7.69 7.75 1neyB1 ILE 83 H 0.02 0.52 0.03 -0.55 8.25 8.26 1neyB1 ILE 83 HA 0.01 -0.01 0.47 -0.75 4.18 3.89 1neyB1 ILE 83 HB 0.01 0.09 0.11 -0.04 1.89 2.06 1neyB1 ILE 83 HG12 0.01 -0.05 0.02 -0.04 1.49 1.43 1neyB1 ILE 83 HG13 0.01 -0.04 0.05 -0.04 1.21 1.20 1neyB1 ILE 83 HG23 0.00 0.03 -0.19 -0.04 0.93 0.73 1neyB1 ILE 83 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 1neyB1 LYS 84 H -0.00 0.42 -0.30 -0.55 8.42 7.98 1neyB1 LYS 84 HA -0.02 0.29 0.41 -0.75 4.32 4.25 1neyB1 LYS 84 HB2 -0.03 0.06 0.07 -0.04 1.87 1.93 1neyB1 LYS 84 HB3 -0.02 0.00 0.12 -0.04 1.79 1.85 1neyB1 LYS 84 HG2 -0.03 -0.06 -0.07 -0.04 1.46 1.26 1neyB1 LYS 84 HG3 -0.04 0.09 0.03 -0.04 1.46 1.50 1neyB1 LYS 84 HD2 -0.06 0.11 -0.07 -0.04 1.69 1.63 1neyB1 LYS 84 HD3 -0.04 -0.12 0.01 -0.04 1.68 1.50 1neyB1 LYS 84 HE2 -0.05 0.02 0.04 -0.04 2.99 2.96 1neyB1 LYS 84 HE3 -0.04 -0.11 0.00 -0.04 2.99 2.81 1neyB1 ASP 85 H 0.00 0.30 -0.29 -0.55 8.40 7.86 1neyB1 ASP 85 HA 0.00 0.03 0.42 -0.75 4.63 4.33 1neyB1 ASP 85 HB2 0.01 0.09 0.20 -0.04 2.71 2.97 1neyB1 ASP 85 HB3 0.01 0.07 0.21 -0.04 2.70 2.95 1neyB1 VAL 86 H 0.01 0.37 -0.35 -0.55 8.24 7.72 1neyB1 VAL 86 HA 0.01 0.15 0.70 -0.75 4.13 4.24 1neyB1 VAL 86 HB 0.02 -0.09 0.17 -0.04 2.12 2.18 1neyB1 VAL 86 HG13 0.02 0.02 -0.01 -0.04 0.97 0.96 1neyB1 VAL 86 HG23 0.02 0.00 -0.05 -0.04 0.95 0.88 1neyB1 GLY 87 H 0.00 0.42 -0.44 -0.55 8.43 7.87 1neyB1 GLY 87 HA2 -0.00 0.07 0.29 -0.51 4.01 3.86 1neyB1 GLY 87 HA3 0.00 0.09 0.58 -0.51 4.01 4.17 1neyB1 ALA 88 H 0.00 0.24 -0.07 -0.55 8.40 8.02 1neyB1 ALA 88 HA 0.01 0.08 0.70 -0.75 4.34 4.37 1neyB1 ALA 88 HB3 0.01 -0.03 -0.07 -0.04 1.41 1.28 1neyB1 LYS 89 H 0.05 0.64 0.41 -0.55 8.42 8.96 1neyB1 LYS 89 HA -0.09 0.24 0.86 -0.75 4.32 4.58 1neyB1 LYS 89 HB2 0.07 -0.03 0.04 -0.04 1.87 1.91 1neyB1 LYS 89 HB3 -0.19 -0.03 0.10 -0.04 1.79 1.64 1neyB1 LYS 89 HG2 0.00 0.08 -0.11 -0.04 1.46 1.39 1neyB1 LYS 89 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1neyB1 LYS 89 HD2 -0.08 -0.04 0.04 -0.04 1.69 1.56 1neyB1 LYS 89 HD3 -0.05 0.14 -0.12 -0.04 1.68 1.60 1neyB1 LYS 89 HE2 -0.02 0.08 -0.03 -0.04 2.99 2.99 1neyB1 LYS 89 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.91 1neyB1 TYR 90 H 0.10 0.17 0.29 -0.55 8.29 8.30 1neyB1 TYR 90 HA -0.01 0.37 0.77 -0.75 4.56 4.94 1neyB1 TYR 90 HB2 0.02 -0.07 -0.18 -0.04 3.06 2.79 1neyB1 TYR 90 HB3 0.02 -0.05 -0.23 -0.04 2.98 2.68 1neyB1 TYR 90 HD2 0.02 -0.07 -0.47 -0.04 7.15 6.59 1neyB1 TYR 90 HE2 0.04 0.05 -0.23 -0.04 6.85 6.67 1neyB1 VAL 91 H 0.12 0.69 0.18 -0.55 8.24 8.68 1neyB1 VAL 91 HA 0.04 0.11 0.51 -0.75 4.13 4.04 1neyB1 VAL 91 HB 0.01 0.01 -0.13 -0.04 2.12 1.97 1neyB1 VAL 91 HG13 -0.01 0.04 -0.16 -0.04 0.97 0.80 1neyB1 VAL 91 HG23 -0.00 -0.01 -0.39 -0.04 0.95 0.51 1neyB1 ILE 92 H 0.01 0.70 0.12 -0.55 8.25 8.54 1neyB1 ILE 92 HA 0.01 0.22 0.83 -0.75 4.18 4.49 1neyB1 ILE 92 HB 0.00 0.02 0.15 -0.04 1.89 2.02 1neyB1 ILE 92 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 1neyB1 ILE 92 HG13 -0.00 0.13 -0.05 -0.04 1.21 1.25 1neyB1 ILE 92 HG23 0.07 -0.04 -0.13 -0.04 0.93 0.78 1neyB1 ILE 92 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.71 1neyB1 LEU 93 H -0.00 0.75 0.29 -0.55 8.37 8.86 1neyB1 LEU 93 HA -0.01 0.08 0.83 -0.75 4.35 4.49 1neyB1 LEU 93 HB2 -0.04 0.04 -0.02 -0.04 1.64 1.58 1neyB1 LEU 93 HB3 -0.06 -0.02 0.00 -0.04 1.64 1.53 1neyB1 LEU 93 HG -0.03 0.02 -0.60 -0.04 1.64 0.99 1neyB1 LEU 93 HD13 -0.06 0.01 -0.29 -0.04 0.93 0.55 1neyB1 LEU 93 HD23 -0.07 0.03 -0.06 -0.04 0.89 0.76 1neyB1 GLY 94 H 0.01 0.17 0.13 -0.55 8.43 8.19 1neyB1 GLY 94 HA2 0.04 0.03 0.30 -0.51 4.01 3.86 1neyB1 GLY 94 HA3 0.01 0.24 0.52 -0.51 4.01 4.27 1neyB1 HIS 95 H 0.12 0.10 -0.28 -0.55 8.41 7.81 1neyB1 HIS 95 HA -0.00 0.11 0.39 -0.75 4.63 4.37 1neyB1 HIS 95 HB2 0.01 0.17 0.01 -0.04 3.26 3.41 1neyB1 HIS 95 HB3 0.04 -0.11 -0.00 -0.04 3.20 3.08 1neyB1 HIS 95 HD2 -0.01 0.10 -0.05 -0.04 6.97 6.96 1neyB1 HIS 95 HE1 0.01 0.04 -0.02 -0.04 7.75 7.73 1neyB1 SER 96 H -0.64 0.19 0.11 -0.55 8.46 7.58 1neyB1 SER 96 HA -0.03 0.15 0.31 -0.75 4.49 4.17 1neyB1 SER 96 HB2 -0.04 0.00 0.01 -0.04 3.95 3.87 1neyB1 SER 96 HB3 -0.18 0.13 0.05 -0.04 3.93 3.89 1neyB1 GLU 97 H 0.54 0.09 -0.27 -0.55 8.60 8.41 1neyB1 GLU 97 HA 0.18 0.05 0.50 -0.75 4.29 4.27 1neyB1 GLU 97 HB2 0.23 0.01 0.00 -0.04 2.09 2.28 1neyB1 GLU 97 HB3 0.18 0.07 0.03 -0.04 1.99 2.23 1neyB1 GLU 97 HG2 0.09 0.07 0.02 -0.04 2.34 2.48 1neyB1 GLU 97 HG3 0.23 -0.08 -0.01 -0.04 2.34 2.44 1neyB1 ARG 98 H 0.27 0.20 -0.38 -0.55 8.46 8.00 1neyB1 ARG 98 HA 0.46 0.11 0.66 -0.75 4.34 4.82 1neyB1 ARG 98 HB2 0.16 0.07 0.03 -0.04 1.90 2.12 1neyB1 ARG 98 HB3 0.18 0.04 -0.02 -0.04 1.80 1.96 1neyB1 ARG 98 HG2 0.17 -0.11 -0.14 -0.04 1.67 1.55 1neyB1 ARG 98 HG3 0.12 -0.01 0.01 -0.04 1.67 1.75 1neyB1 ARG 98 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.11 1neyB1 ARG 98 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1neyB1 ARG 99 H 0.14 0.50 -0.10 -0.55 8.46 8.46 1neyB1 ARG 99 HA 0.13 0.21 0.45 -0.75 4.34 4.37 1neyB1 ARG 99 HB2 0.05 -0.07 0.04 -0.04 1.90 1.88 1neyB1 ARG 99 HB3 0.05 -0.01 -0.01 -0.04 1.80 1.78 1neyB1 ARG 99 HG2 0.07 0.09 -0.00 -0.04 1.67 1.78 1neyB1 ARG 99 HG3 0.06 0.04 -0.19 -0.04 1.67 1.53 1neyB1 ARG 99 HD2 0.00 -0.08 -0.07 -0.04 3.22 3.03 1neyB1 ARG 99 HD3 0.03 -0.08 -0.00 -0.04 3.22 3.13 1neyB1 SER 100 H 0.12 0.45 -0.29 -0.55 8.46 8.19 1neyB1 SER 100 HA -0.03 0.14 0.54 -0.75 4.49 4.39 1neyB1 SER 100 HB2 0.03 0.00 0.08 -0.04 3.95 4.03 1neyB1 SER 100 HB3 0.09 -0.09 0.19 -0.04 3.93 4.07 1neyB1 TYR 101 H 0.19 0.15 0.09 -0.55 8.29 8.17 1neyB1 TYR 101 HA -0.04 0.05 0.28 -0.75 4.56 4.09 1neyB1 TYR 101 HB2 -0.08 -0.08 0.17 -0.04 3.06 3.02 1neyB1 TYR 101 HB3 -0.22 0.19 0.20 -0.04 2.98 3.10 1neyB1 TYR 101 HD2 -1.17 -0.00 -0.09 -0.04 7.15 5.86 1neyB1 TYR 101 HE2 -0.31 -0.00 -0.01 -0.04 6.85 6.49 1neyB1 PHE 102 H 0.29 0.21 -0.20 -0.55 8.34 8.10 1neyB1 PHE 102 HA 0.08 0.16 0.70 -0.75 4.62 4.80 1neyB1 PHE 102 HB2 0.18 -0.02 0.19 -0.04 3.15 3.46 1neyB1 PHE 102 HB3 0.14 -0.03 0.15 -0.04 3.06 3.29 1neyB1 PHE 102 HD2 0.15 0.06 -0.02 -0.04 7.28 7.42 1neyB1 PHE 102 HE2 0.12 -0.03 -0.05 -0.04 7.38 7.38 1neyB1 PHE 102 HZ 0.13 -0.02 -0.04 -0.04 7.32 7.36 1neyB1 HIS 103 H 0.28 0.28 -0.72 -0.55 8.41 7.71 1neyB1 HIS 103 HA 0.05 0.21 0.22 -0.75 4.63 4.36 1neyB1 HIS 103 HB2 0.01 0.00 -0.08 -0.04 3.26 3.15 1neyB1 HIS 103 HB3 0.00 -0.11 0.17 -0.04 3.20 3.22 1neyB1 HIS 103 HD2 -0.09 0.10 -0.13 -0.04 6.97 6.79 1neyB1 HIS 103 HD2 -0.09 0.10 -0.13 -0.04 6.97 6.79 1neyB1 HIS 103 HE1 0.01 -0.07 -0.01 -0.04 7.75 7.63 1neyB1 HIS 103 HE1 0.01 -0.07 -0.01 -0.04 7.75 7.63 1neyB1 GLU 104 H 0.23 0.41 -0.26 -0.55 8.60 8.43 1neyB1 GLU 104 HA 0.28 0.04 0.65 -0.75 4.29 4.50 1neyB1 GLU 104 HB2 0.21 -0.11 -0.27 -0.04 2.09 1.88 1neyB1 GLU 104 HB3 0.33 -0.05 -0.09 -0.04 1.99 2.14 1neyB1 GLU 104 HG2 0.47 0.07 -0.10 -0.04 2.34 2.74 1neyB1 GLU 104 HG3 0.31 0.13 -0.17 -0.04 2.34 2.57 1neyB1 ASP 105 H 0.13 0.19 0.23 -0.55 8.40 8.41 1neyB1 ASP 105 HA 0.07 0.16 0.42 -0.75 4.63 4.54 1neyB1 ASP 105 HB2 0.05 -0.10 0.16 -0.04 2.71 2.78 1neyB1 ASP 105 HB3 0.04 0.18 0.13 -0.04 2.70 3.00 1neyB1 ASP 106 H 0.06 0.19 0.18 -0.55 8.40 8.28 1neyB1 ASP 106 HA 0.06 0.13 0.29 -0.75 4.63 4.36 1neyB1 ASP 106 HB2 0.04 -0.03 0.14 -0.04 2.71 2.82 1neyB1 ASP 106 HB3 0.05 0.09 0.06 -0.04 2.70 2.86 1neyB1 LYS 107 H 0.07 0.06 -0.13 -0.55 8.42 7.86 1neyB1 LYS 107 HA 0.06 0.18 0.47 -0.75 4.32 4.27 1neyB1 LYS 107 HB2 0.04 0.06 0.08 -0.04 1.87 2.01 1neyB1 LYS 107 HB3 0.06 -0.06 0.07 -0.04 1.79 1.81 1neyB1 LYS 107 HG2 0.04 0.03 -0.03 -0.04 1.46 1.46 1neyB1 LYS 107 HG3 0.06 -0.01 -0.23 -0.04 1.46 1.25 1neyB1 LYS 107 HD2 0.04 -0.04 0.05 -0.04 1.69 1.70 1neyB1 LYS 107 HD3 0.04 0.05 0.02 -0.04 1.68 1.73 1neyB1 LYS 107 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1neyB1 LYS 107 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.91 1neyB1 PHE 108 H 0.20 0.06 -0.23 -0.55 8.34 7.81 1neyB1 PHE 108 HA -0.03 0.07 0.46 -0.75 4.62 4.36 1neyB1 PHE 108 HB2 0.01 -0.04 0.12 -0.04 3.15 3.20 1neyB1 PHE 108 HB3 0.02 0.13 0.06 -0.04 3.06 3.23 1neyB1 PHE 108 HD2 -0.01 -0.02 0.03 -0.04 7.28 7.23 1neyB1 PHE 108 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.33 1neyB1 PHE 108 HZ 0.22 -0.00 -0.00 -0.04 7.32 7.49 1neyB1 ILE 109 H 0.12 0.48 -0.26 -0.55 8.25 8.04 1neyB1 ILE 109 HA -0.11 -0.01 0.39 -0.75 4.18 3.70 1neyB1 ILE 109 HB 0.03 0.16 0.07 -0.04 1.89 2.11 1neyB1 ILE 109 HG12 0.09 0.27 -0.14 -0.04 1.49 1.67 1neyB1 ILE 109 HG13 0.04 0.01 -0.03 -0.04 1.21 1.19 1neyB1 ILE 109 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1neyB1 ILE 109 HD13 -0.01 -0.06 -0.08 -0.04 0.88 0.69 1neyB1 ALA 110 H 0.03 0.44 -0.20 -0.55 8.40 8.13 1neyB1 ALA 110 HA 0.02 0.02 0.44 -0.75 4.34 4.06 1neyB1 ALA 110 HB3 0.04 0.03 0.01 -0.04 1.41 1.45 1neyB1 ASP 111 H 0.01 0.58 -0.16 -0.55 8.40 8.29 1neyB1 ASP 111 HA 0.00 0.06 0.39 -0.75 4.63 4.34 1neyB1 ASP 111 HB2 -0.00 0.04 0.16 -0.04 2.71 2.87 1neyB1 ASP 111 HB3 -0.05 -0.02 0.04 -0.04 2.70 2.62 1neyB1 LYS 112 H -0.13 0.54 -0.17 -0.55 8.42 8.10 1neyB1 LYS 112 HA -0.12 0.01 0.44 -0.75 4.32 3.90 1neyB1 LYS 112 HB2 -0.19 0.08 0.09 -0.04 1.87 1.81 1neyB1 LYS 112 HB3 -0.15 -0.03 -0.11 -0.04 1.79 1.46 1neyB1 LYS 112 HG2 -0.42 -0.08 -0.26 -0.04 1.46 0.66 1neyB1 LYS 112 HG3 -0.60 0.12 0.03 -0.04 1.46 0.97 1neyB1 LYS 112 HD2 -0.47 -0.08 -0.10 -0.04 1.69 1.00 1neyB1 LYS 112 HD3 -0.29 0.04 0.03 -0.04 1.68 1.42 1neyB1 LYS 112 HE2 -0.63 -0.10 0.08 -0.04 2.99 2.30 1neyB1 LYS 112 HE3 -2.25 -0.06 -0.05 -0.04 2.99 0.59 1neyB1 THR 113 H -0.05 0.49 -0.31 -0.55 8.28 7.86 1neyB1 THR 113 HA -0.06 0.01 0.35 -0.75 4.39 3.94 1neyB1 THR 113 HB -0.04 0.11 0.15 -0.04 4.32 4.51 1neyB1 THR 113 HG23 -0.13 -0.01 -0.11 -0.04 1.22 0.92 1neyB1 LYS 114 H -0.00 0.58 -0.05 -0.55 8.42 8.39 1neyB1 LYS 114 HA -0.01 0.02 0.36 -0.75 4.32 3.93 1neyB1 LYS 114 HB2 0.02 0.04 0.01 -0.04 1.87 1.90 1neyB1 LYS 114 HB3 0.03 0.04 0.13 -0.04 1.79 1.95 1neyB1 LYS 114 HG2 0.03 -0.05 -0.23 -0.04 1.46 1.17 1neyB1 LYS 114 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 1neyB1 LYS 114 HD2 0.03 0.15 0.07 -0.04 1.69 1.89 1neyB1 LYS 114 HD3 0.04 -0.06 0.01 -0.04 1.68 1.62 1neyB1 LYS 114 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.92 1neyB1 LYS 114 HE3 0.02 0.02 0.05 -0.04 2.99 3.03 1neyB1 PHE 115 H 0.10 0.47 -0.29 -0.55 8.34 8.06 1neyB1 PHE 115 HA -0.05 0.01 0.36 -0.75 4.62 4.18 1neyB1 PHE 115 HB2 -0.10 0.10 0.15 -0.04 3.15 3.26 1neyB1 PHE 115 HB3 -0.12 0.04 0.12 -0.04 3.06 3.07 1neyB1 PHE 115 HD2 -0.07 0.05 -0.13 -0.04 7.28 7.09 1neyB1 PHE 115 HE2 -0.02 -0.07 -0.18 -0.04 7.38 7.06 1neyB1 PHE 115 HZ -0.01 -0.09 -0.04 -0.04 7.32 7.14 1neyB1 ALA 116 H 0.02 0.64 -0.16 -0.55 8.40 8.36 1neyB1 ALA 116 HA -0.13 -0.10 0.30 -0.75 4.34 3.66 1neyB1 ALA 116 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.33 1neyB1 LEU 117 H -0.09 0.53 -0.15 -0.55 8.37 8.11 1neyB1 LEU 117 HA -0.11 0.19 0.38 -0.75 4.35 4.06 1neyB1 LEU 117 HB2 -0.07 0.07 0.11 -0.04 1.64 1.71 1neyB1 LEU 117 HB3 -0.07 -0.08 0.01 -0.04 1.64 1.46 1neyB1 LEU 117 HG -0.10 0.12 0.05 -0.04 1.64 1.68 1neyB1 LEU 117 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.68 1neyB1 LEU 117 HD23 -0.10 0.02 -0.07 -0.04 0.89 0.69 1neyB1 GLY 118 H -0.16 0.52 -0.24 -0.55 8.43 8.01 1neyB1 GLY 118 HA2 -0.11 0.01 0.44 -0.51 4.01 3.85 1neyB1 GLY 118 HA3 -0.16 0.01 0.31 -0.51 4.01 3.66 1neyB1 GLN 119 H -0.31 0.42 -0.38 -0.55 8.47 7.66 1neyB1 GLN 119 HA -0.20 0.09 0.76 -0.75 4.36 4.26 1neyB1 GLN 119 HB2 -0.27 0.08 0.03 -0.04 2.15 1.95 1neyB1 GLN 119 HB3 -0.18 -0.09 0.06 -0.04 2.02 1.77 1neyB1 GLN 119 HG2 -1.09 0.34 -0.04 -0.04 2.40 1.57 1neyB1 GLN 119 HG3 -0.54 -0.23 -0.08 -0.04 2.39 1.50 1neyB1 GLN 119 HE21 -0.09 -0.08 -0.00 -0.04 6.97 6.75 1neyB1 GLN 119 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.56 1neyB1 GLY 120 H -0.14 0.41 -0.40 -0.55 8.43 7.76 1neyB1 GLY 120 HA2 -0.09 0.03 0.24 -0.51 4.01 3.68 1neyB1 GLY 120 HA3 -0.09 0.03 0.45 -0.51 4.01 3.89 1neyB1 VAL 121 H -0.13 0.42 -0.10 -0.55 8.24 7.88 1neyB1 VAL 121 HA -0.14 0.21 0.79 -0.75 4.13 4.23 1neyB1 VAL 121 HB -0.09 -0.06 -0.07 -0.04 2.12 1.87 1neyB1 VAL 121 HG13 -0.05 0.01 -0.39 -0.04 0.97 0.49 1neyB1 VAL 121 HG23 -0.07 0.02 -0.25 -0.04 0.95 0.61 1neyB1 GLY 122 H -0.34 0.54 0.22 -0.55 8.43 8.31 1neyB1 GLY 122 HA2 -0.17 0.19 0.63 -0.51 4.01 4.15 1neyB1 GLY 122 HA3 -0.54 0.03 0.37 -0.51 4.01 3.37 1neyB1 VAL 123 H 0.00 0.61 0.35 -0.55 8.24 8.65 1neyB1 VAL 123 HA 0.05 0.24 1.02 -0.75 4.13 4.69 1neyB1 VAL 123 HB -0.12 -0.02 0.10 -0.04 2.12 2.05 1neyB1 VAL 123 HG13 -0.07 -0.03 -0.28 -0.04 0.97 0.55 1neyB1 VAL 123 HG23 -0.07 0.03 -0.18 -0.04 0.95 0.69 1neyB1 ILE 124 H 0.05 0.56 0.14 -0.55 8.25 8.46 1neyB1 ILE 124 HA -0.11 0.33 0.88 -0.75 4.18 4.52 1neyB1 ILE 124 HB -0.01 -0.11 0.08 -0.04 1.89 1.82 1neyB1 ILE 124 HG12 -0.24 0.08 -0.15 -0.04 1.49 1.13 1neyB1 ILE 124 HG13 -0.05 -0.01 -0.29 -0.04 1.21 0.82 1neyB1 ILE 124 HG23 -0.06 -0.02 -0.22 -0.04 0.93 0.59 1neyB1 ILE 124 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.59 1neyB1 LEU 125 H -0.10 0.82 0.22 -0.55 8.37 8.75 1neyB1 LEU 125 HA -0.05 0.16 0.76 -0.75 4.35 4.47 1neyB1 LEU 125 HB2 -0.14 0.01 -0.04 -0.04 1.64 1.43 1neyB1 LEU 125 HB3 -0.11 0.03 0.11 -0.04 1.64 1.62 1neyB1 LEU 125 HG -0.01 -0.03 -0.36 -0.04 1.64 1.20 1neyB1 LEU 125 HD13 -0.03 0.02 -0.09 -0.04 0.93 0.79 1neyB1 LEU 125 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.71 1neyB1 CYS 126 H -0.02 0.61 0.30 -0.55 8.50 8.84 1neyB1 CYS 126 HA -0.05 0.25 0.82 -0.75 4.58 4.85 1neyB1 CYS 126 HB2 -0.04 0.01 -0.50 -0.04 2.97 2.40 1neyB1 CYS 126 HB3 -0.12 -0.06 -0.08 -0.04 2.97 2.67 1neyB1 ILE 127 H -0.03 0.65 0.41 -0.55 8.25 8.73 1neyB1 ILE 127 HA 0.00 0.15 0.74 -0.75 4.18 4.31 1neyB1 ILE 127 HB 0.06 -0.10 0.09 -0.04 1.89 1.89 1neyB1 ILE 127 HG12 0.06 0.14 -0.09 -0.04 1.49 1.56 1neyB1 ILE 127 HG13 0.21 -0.13 -0.18 -0.04 1.21 1.07 1neyB1 ILE 127 HG23 0.04 0.03 -0.28 -0.04 0.93 0.68 1neyB1 ILE 127 HD13 0.05 0.01 -0.11 -0.04 0.88 0.79 1neyB1 GLY 128 H 0.03 0.21 0.14 -0.55 8.43 8.26 1neyB1 GLY 128 HA2 0.13 -0.03 0.25 -0.51 4.01 3.85 1neyB1 GLY 128 HA3 -0.11 0.38 0.55 -0.51 4.01 4.32 1neyB1 GLU 129 H 0.08 0.14 0.17 -0.55 8.60 8.44 1neyB1 GLU 129 HA 0.03 0.18 0.70 -0.75 4.29 4.43 1neyB1 GLU 129 HB2 0.04 -0.01 0.01 -0.04 2.09 2.09 1neyB1 GLU 129 HB3 0.09 0.06 0.06 -0.04 1.99 2.16 1neyB1 GLU 129 HG2 0.06 0.16 -0.33 -0.04 2.34 2.19 1neyB1 GLU 129 HG3 0.07 -0.04 -0.09 -0.04 2.34 2.24 1neyB1 THR 130 H 0.01 0.16 0.20 -0.55 8.28 8.11 1neyB1 THR 130 HA 0.01 0.14 0.75 -0.75 4.39 4.53 1neyB1 THR 130 HB 0.01 -0.00 0.21 -0.04 4.32 4.49 1neyB1 THR 130 HG23 -0.00 0.06 0.08 -0.04 1.22 1.32 1neyB1 LEU 131 H 0.01 0.23 0.18 -0.55 8.37 8.25 1neyB1 LEU 131 HA 0.03 0.12 0.46 -0.75 4.35 4.21 1neyB1 LEU 131 HB2 0.02 0.06 0.13 -0.04 1.64 1.80 1neyB1 LEU 131 HB3 0.02 -0.01 0.13 -0.04 1.64 1.74 1neyB1 LEU 131 HG 0.02 0.01 -0.19 -0.04 1.64 1.44 1neyB1 LEU 131 HD13 0.03 0.01 0.04 -0.04 0.93 0.96 1neyB1 LEU 131 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 1neyB1 GLU 132 H 0.01 0.10 -0.10 -0.55 8.60 8.07 1neyB1 GLU 132 HA 0.01 0.16 0.42 -0.75 4.29 4.13 1neyB1 GLU 132 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 1neyB1 GLU 132 HB3 0.01 0.10 -0.04 -0.04 1.99 2.01 1neyB1 GLU 132 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 1neyB1 GLU 132 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 1neyB1 GLU 133 H 0.01 -0.00 -0.30 -0.55 8.60 7.77 1neyB1 GLU 133 HA 0.01 0.14 0.45 -0.75 4.29 4.14 1neyB1 GLU 133 HB2 0.02 -0.06 0.12 -0.04 2.09 2.13 1neyB1 GLU 133 HB3 0.02 0.02 -0.07 -0.04 1.99 1.92 1neyB1 GLU 133 HG2 0.01 0.11 0.02 -0.04 2.34 2.43 1neyB1 GLU 133 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1neyB1 LYS 134 H 0.03 0.56 -0.20 -0.55 8.42 8.25 1neyB1 LYS 134 HA 0.04 -0.10 0.37 -0.75 4.32 3.87 1neyB1 LYS 134 HB2 0.06 -0.05 0.06 -0.04 1.87 1.89 1neyB1 LYS 134 HB3 0.04 0.12 0.18 -0.04 1.79 2.08 1neyB1 LYS 134 HG2 0.04 0.09 -0.26 -0.04 1.46 1.28 1neyB1 LYS 134 HG3 0.05 -0.06 0.03 -0.04 1.46 1.43 1neyB1 LYS 134 HD2 0.08 -0.05 -0.01 -0.04 1.69 1.67 1neyB1 LYS 134 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 1neyB1 LYS 134 HE2 0.05 0.00 -0.02 -0.04 2.99 2.99 1neyB1 LYS 134 HE2 0.05 0.00 -0.02 -0.04 2.99 2.99 1neyB1 LYS 134 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 1neyB1 LYS 134 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 1neyB1 LYS 135 H 0.02 0.57 -0.08 -0.55 8.42 8.38 1neyB1 LYS 135 HA 0.02 0.04 0.41 -0.75 4.32 4.03 1neyB1 LYS 135 HB2 0.01 0.04 0.15 -0.04 1.87 2.03 1neyB1 LYS 135 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 1neyB1 LYS 135 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1neyB1 LYS 135 HG3 0.02 0.07 0.08 -0.04 1.46 1.58 1neyB1 LYS 135 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 1neyB1 LYS 135 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 1neyB1 LYS 135 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1neyB1 LYS 135 HE3 0.02 -0.05 -0.08 -0.04 2.99 2.83 1neyB1 ALA 136 H 0.01 0.28 -0.48 -0.55 8.40 7.66 1neyB1 ALA 136 HA 0.01 0.11 0.54 -0.75 4.34 4.24 1neyB1 ALA 136 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1neyB1 GLY 137 H 0.01 0.42 -0.41 -0.55 8.43 7.90 1neyB1 GLY 137 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 1neyB1 GLY 137 HA3 0.00 0.16 0.68 -0.51 4.01 4.35 1neyB1 LYS 138 H 0.01 0.59 0.05 -0.55 8.42 8.52 1neyB1 LYS 138 HA -0.01 0.20 0.64 -0.75 4.32 4.40 1neyB1 LYS 138 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 1neyB1 LYS 138 HB3 -0.00 -0.08 0.11 -0.04 1.79 1.77 1neyB1 LYS 138 HG2 0.00 0.10 -0.43 -0.04 1.46 1.09 1neyB1 LYS 138 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.35 1neyB1 LYS 138 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.56 1neyB1 LYS 138 HD3 -0.00 0.04 -0.10 -0.04 1.68 1.58 1neyB1 LYS 138 HE2 0.00 0.15 -0.05 -0.04 2.99 3.05 1neyB1 LYS 138 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.87 1neyB1 THR 139 H 0.01 0.22 -0.20 -0.55 8.28 7.77 1neyB1 THR 139 HA 0.04 -0.03 0.24 -0.75 4.39 3.89 1neyB1 THR 139 HB 0.01 0.04 0.07 -0.04 4.32 4.41 1neyB1 THR 139 HG23 0.08 0.00 -0.11 -0.04 1.22 1.15 1neyB1 LEU 140 H -0.02 0.18 -0.13 -0.55 8.37 7.85 1neyB1 LEU 140 HA -0.09 0.09 0.46 -0.75 4.35 4.05 1neyB1 LEU 140 HB2 -0.05 0.03 0.06 -0.04 1.64 1.64 1neyB1 LEU 140 HB3 -0.10 0.08 -0.02 -0.04 1.64 1.56 1neyB1 LEU 140 HG -0.05 -0.06 -0.00 -0.04 1.64 1.48 1neyB1 LEU 140 HD13 -0.04 0.04 -0.01 -0.04 0.93 0.87 1neyB1 LEU 140 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.71 1neyB1 ASP 141 H -0.04 0.10 -0.26 -0.55 8.40 7.65 1neyB1 ASP 141 HA -0.08 0.09 0.43 -0.75 4.63 4.32 1neyB1 ASP 141 HB2 -0.02 0.03 0.10 -0.04 2.71 2.78 1neyB1 ASP 141 HB3 -0.03 0.02 -0.03 -0.04 2.70 2.62 1neyB1 VAL 142 H -0.02 0.58 -0.18 -0.55 8.24 8.07 1neyB1 VAL 142 HA -0.01 0.05 0.50 -0.75 4.13 3.92 1neyB1 VAL 142 HB 0.01 0.08 0.12 -0.04 2.12 2.29 1neyB1 VAL 142 HG13 0.02 -0.03 -0.18 -0.04 0.97 0.73 1neyB1 VAL 142 HG23 0.00 -0.00 0.03 -0.04 0.95 0.93 1neyB1 VAL 143 H -0.03 0.54 -0.04 -0.55 8.24 8.15 1neyB1 VAL 143 HA 0.00 0.00 0.40 -0.75 4.13 3.78 1neyB1 VAL 143 HB -0.00 0.03 0.02 -0.04 2.12 2.12 1neyB1 VAL 143 HG13 0.13 -0.00 -0.05 -0.04 0.97 1.01 1neyB1 VAL 143 HG23 -0.12 0.06 -0.01 -0.04 0.95 0.84 1neyB1 GLU 144 H -0.18 0.56 -0.20 -0.55 8.60 8.23 1neyB1 GLU 144 HA -0.48 0.06 0.50 -0.75 4.29 3.61 1neyB1 GLU 144 HB2 -0.29 0.09 0.12 -0.04 2.09 1.96 1neyB1 GLU 144 HB3 -0.55 -0.01 -0.01 -0.04 1.99 1.38 1neyB1 GLU 144 HG2 -1.82 -0.00 -0.01 -0.04 2.34 0.47 1neyB1 GLU 144 HG3 -0.50 0.01 0.04 -0.04 2.34 1.84 1neyB1 ARG 145 H -0.08 0.51 -0.19 -0.55 8.46 8.15 1neyB1 ARG 145 HA 0.01 0.04 0.50 -0.75 4.34 4.13 1neyB1 ARG 145 HB2 -0.01 0.06 0.15 -0.04 1.90 2.05 1neyB1 ARG 145 HB3 -0.01 0.09 0.22 -0.04 1.80 2.05 1neyB1 ARG 145 HG2 0.02 -0.04 -0.22 -0.04 1.67 1.39 1neyB1 ARG 145 HG3 0.01 -0.01 0.04 -0.04 1.67 1.68 1neyB1 ARG 145 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.12 1neyB1 ARG 145 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 1neyB1 GLN 146 H -0.00 0.53 -0.13 -0.55 8.47 8.32 1neyB1 GLN 146 HA 0.03 -0.02 0.41 -0.75 4.36 4.03 1neyB1 GLN 146 HB2 0.02 0.05 0.19 -0.04 2.15 2.37 1neyB1 GLN 146 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 1neyB1 GLN 146 HG2 0.02 -0.05 0.07 -0.04 2.40 2.41 1neyB1 GLN 146 HG3 0.01 0.16 0.11 -0.04 2.39 2.64 1neyB1 GLN 146 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 1neyB1 GLN 146 HE22 0.00 0.07 0.08 -0.04 7.69 7.81 1neyB1 LEU 147 H 0.04 0.54 -0.16 -0.55 8.37 8.24 1neyB1 LEU 147 HA 0.14 0.04 0.46 -0.75 4.35 4.24 1neyB1 LEU 147 HB2 0.16 0.06 0.14 -0.04 1.64 1.96 1neyB1 LEU 147 HB3 0.27 0.00 -0.05 -0.04 1.64 1.82 1neyB1 LEU 147 HG 0.08 -0.00 0.01 -0.04 1.64 1.69 1neyB1 LEU 147 HD13 0.11 -0.01 -0.10 -0.04 0.93 0.89 1neyB1 LEU 147 HD23 0.20 -0.00 -0.08 -0.04 0.89 0.96 1neyB1 ASN 148 H 0.12 0.68 -0.13 -0.55 8.53 8.66 1neyB1 ASN 148 HA 0.14 0.04 0.44 -0.75 4.76 4.62 1neyB1 ASN 148 HB2 0.09 0.08 0.19 -0.04 2.88 3.19 1neyB1 ASN 148 HB3 0.08 -0.05 -0.04 -0.04 2.79 2.74 1neyB1 ASN 148 HD21 0.25 -0.04 -0.05 -0.04 7.03 7.14 1neyB1 ASN 148 HD22 0.09 -0.05 -0.10 -0.04 7.74 7.64 1neyB1 ALA 149 H 0.07 0.49 -0.29 -0.55 8.40 8.12 1neyB1 ALA 149 HA 0.05 0.03 0.41 -0.75 4.34 4.08 1neyB1 ALA 149 HB3 0.05 0.02 -0.00 -0.04 1.41 1.43 1neyB1 VAL 150 H 0.09 0.35 -0.22 -0.55 8.24 7.91 1neyB1 VAL 150 HA 0.07 -0.05 0.55 -0.75 4.13 3.95 1neyB1 VAL 150 HB 0.17 0.15 0.17 -0.04 2.12 2.57 1neyB1 VAL 150 HG13 0.10 -0.00 -0.09 -0.04 0.97 0.93 1neyB1 VAL 150 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 1neyB1 LEU 151 H 0.11 0.59 -0.09 -0.55 8.37 8.44 1neyB1 LEU 151 HA 0.09 0.25 0.37 -0.75 4.35 4.31 1neyB1 LEU 151 HB2 0.04 0.02 0.09 -0.04 1.64 1.74 1neyB1 LEU 151 HB3 -0.03 0.01 0.03 -0.04 1.64 1.60 1neyB1 LEU 151 HG 0.08 0.05 -0.01 -0.04 1.64 1.72 1neyB1 LEU 151 HD13 -0.06 -0.04 -0.15 -0.04 0.93 0.64 1neyB1 LEU 151 HD23 -0.31 0.02 -0.07 -0.04 0.89 0.49 1neyB1 GLU 152 H 0.05 0.37 -0.42 -0.55 8.60 8.06 1neyB1 GLU 152 HA 0.02 0.02 0.48 -0.75 4.29 4.06 1neyB1 GLU 152 HB2 0.04 0.19 0.12 -0.04 2.09 2.40 1neyB1 GLU 152 HB3 0.03 0.00 0.02 -0.04 1.99 1.99 1neyB1 GLU 152 HG2 0.02 0.00 -0.10 -0.04 2.34 2.22 1neyB1 GLU 152 HG2 0.02 0.00 -0.10 -0.04 2.34 2.22 1neyB1 GLU 152 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 1neyB1 GLU 152 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 1neyB1 GLU 153 H 0.05 0.37 -0.31 -0.55 8.60 8.17 1neyB1 GLU 153 HA 0.03 0.11 0.73 -0.75 4.29 4.41 1neyB1 GLU 153 HB2 0.04 0.11 0.07 -0.04 2.09 2.27 1neyB1 GLU 153 HB3 0.03 -0.07 -0.00 -0.04 1.99 1.91 1neyB1 GLU 153 HG2 0.03 0.00 -0.13 -0.04 2.34 2.20 1neyB1 GLU 153 HG3 0.03 -0.10 -0.15 -0.04 2.34 2.08 1neyB1 VAL 154 H 0.08 0.41 0.02 -0.55 8.24 8.20 1neyB1 VAL 154 HA 0.06 0.07 0.80 -0.75 4.13 4.31 1neyB1 VAL 154 HB 0.23 0.03 -0.05 -0.04 2.12 2.29 1neyB1 VAL 154 HG13 0.14 -0.03 -0.22 -0.04 0.97 0.81 1neyB1 VAL 154 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 1neyB1 LYS 155 H 0.06 0.14 0.13 -0.55 8.42 8.20 1neyB1 LYS 155 HA 0.01 0.27 0.72 -0.75 4.32 4.56 1neyB1 LYS 155 HB2 0.01 -0.03 0.01 -0.04 1.87 1.82 1neyB1 LYS 155 HB3 -0.00 0.01 0.11 -0.04 1.79 1.86 1neyB1 LYS 155 HG2 0.02 0.01 -0.21 -0.04 1.46 1.24 1neyB1 LYS 155 HG3 0.00 -0.03 -0.06 -0.04 1.46 1.33 1neyB1 LYS 155 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 1neyB1 LYS 155 HD3 0.01 0.18 -0.46 -0.04 1.68 1.36 1neyB1 LYS 155 HE2 0.02 0.05 -0.31 -0.04 2.99 2.70 1neyB1 LYS 155 HE3 0.00 -0.11 -0.07 -0.04 2.99 2.76 1neyB1 ASP 156 H 0.13 0.11 -0.07 -0.55 8.40 8.01 1neyB1 ASP 156 HA 0.07 0.15 0.78 -0.75 4.63 4.87 1neyB1 ASP 156 HB2 0.03 0.10 -0.12 -0.04 2.71 2.67 1neyB1 ASP 156 HB3 0.04 0.01 0.09 -0.04 2.70 2.80 1neyB1 PHE 157 H 0.20 0.24 0.04 -0.55 8.34 8.27 1neyB1 PHE 157 HA -0.02 0.16 0.60 -0.75 4.62 4.61 1neyB1 PHE 157 HB2 -0.02 0.03 -0.01 -0.04 3.15 3.11 1neyB1 PHE 157 HB3 -0.02 0.08 0.09 -0.04 3.06 3.16 1neyB1 PHE 157 HD2 -0.02 -0.04 -0.39 -0.04 7.28 6.79 1neyB1 PHE 157 HE2 -0.00 0.02 -0.18 -0.04 7.38 7.18 1neyB1 PHE 157 HZ 0.01 -0.03 -0.12 -0.04 7.32 7.15 1neyB1 THR 158 H 0.08 0.06 -0.30 -0.55 8.28 7.57 1neyB1 THR 158 HA 0.05 0.10 0.28 -0.75 4.39 4.07 1neyB1 THR 158 HB 0.01 -0.01 -0.00 -0.04 4.32 4.28 1neyB1 THR 158 HG23 0.01 0.02 -0.09 -0.04 1.22 1.13 1neyB1 ASN 159 H -0.01 0.04 -0.36 -0.55 8.53 7.66 1neyB1 ASN 159 HA -0.01 0.25 0.75 -0.75 4.76 5.00 1neyB1 ASN 159 HB2 -0.05 0.00 -0.07 -0.04 2.88 2.72 1neyB1 ASN 159 HB3 -0.07 -0.00 0.02 -0.04 2.79 2.70 1neyB1 ASN 159 HD21 -0.07 0.04 -0.09 -0.04 7.03 6.87 1neyB1 ASN 159 HD21 -0.07 0.04 -0.09 -0.04 7.03 6.87 1neyB1 ASN 159 HD22 -0.05 0.00 -0.08 -0.04 7.74 7.57 1neyB1 ASN 159 HD22 -0.05 0.00 -0.08 -0.04 7.74 7.57 1neyB1 VAL 160 H -0.03 0.51 -0.41 -0.55 8.24 7.76 1neyB1 VAL 160 HA -0.10 0.20 0.95 -0.75 4.13 4.42 1neyB1 VAL 160 HB -0.30 0.06 0.06 -0.04 2.12 1.90 1neyB1 VAL 160 HG13 -0.52 -0.03 -0.18 -0.04 0.97 0.19 1neyB1 VAL 160 HG23 -0.46 -0.04 -0.13 -0.04 0.95 0.28 1neyB1 VAL 161 H -0.12 0.67 0.36 -0.55 8.24 8.60 1neyB1 VAL 161 HA -0.17 0.23 0.63 -0.75 4.13 4.08 1neyB1 VAL 161 HB -0.46 -0.10 0.05 -0.04 2.12 1.57 1neyB1 VAL 161 HG13 -0.81 -0.01 -0.23 -0.04 0.97 -0.12 1neyB1 VAL 161 HG23 -0.49 0.01 -0.19 -0.04 0.95 0.24 1neyB1 VAL 162 H -0.10 0.66 0.22 -0.55 8.24 8.47 1neyB1 VAL 162 HA -0.07 0.22 0.95 -0.75 4.13 4.47 1neyB1 VAL 162 HB -0.01 0.06 0.11 -0.04 2.12 2.25 1neyB1 VAL 162 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.70 1neyB1 VAL 162 HG23 0.11 0.00 -0.12 -0.04 0.95 0.90 1neyB1 ALA 163 H -0.06 0.78 0.19 -0.55 8.40 8.76 1neyB1 ALA 163 HA -0.06 0.18 0.87 -0.75 4.34 4.58 1neyB1 ALA 163 HB3 -0.06 -0.03 -0.18 -0.04 1.41 1.09 1neyB1 TYR 164 H 0.01 0.75 0.20 -0.55 8.29 8.70 1neyB1 TYR 164 HA -0.06 0.15 0.84 -0.75 4.56 4.73 1neyB1 TYR 164 HB2 -0.15 0.01 0.00 -0.04 3.06 2.88 1neyB1 TYR 164 HB3 -0.13 0.13 0.17 -0.04 2.98 3.11 1neyB1 TYR 164 HD2 0.23 0.03 -0.05 -0.04 7.15 7.32 1neyB1 TYR 164 HE2 0.15 -0.09 -0.03 -0.04 6.85 6.83 1neyB1 GLU 165 H -0.34 0.73 0.29 -0.55 8.60 8.73 1neyB1 GLU 165 HA -0.53 0.45 1.00 -0.75 4.29 4.46 1neyB1 GLU 165 HB2 -0.26 -0.07 0.01 -0.04 2.09 1.74 1neyB1 GLU 165 HB3 -0.25 -0.04 -0.24 -0.04 1.99 1.42 1neyB1 GLU 165 HG2 -0.26 0.01 -0.32 -0.04 2.34 1.72 1neyB1 GLU 165 HG3 -0.19 0.09 -0.40 -0.04 2.34 1.81 1neyB1 PRO 166 HA -0.15 -0.07 0.56 -0.51 4.44 4.27 1neyB1 PRO 166 HB2 0.02 -0.04 0.12 -0.04 2.28 2.34 1neyB1 PRO 166 HB3 0.05 0.02 0.14 -0.04 2.02 2.19 1neyB1 PRO 166 HG2 0.20 0.01 0.15 -0.04 2.03 2.35 1neyB1 PRO 166 HG3 0.07 0.03 0.09 -0.04 2.03 2.19 1neyB1 PRO 166 HD2 -0.22 0.30 0.35 -0.04 3.68 4.07 1neyB1 PRO 166 HD3 -0.67 0.20 0.09 -0.04 3.65 3.23 1neyB1 VAL 167 H -0.04 0.58 0.18 -0.55 8.24 8.41 1neyB1 VAL 167 HA -0.07 0.08 0.07 -0.75 4.13 3.46 1neyB1 VAL 167 HB -0.01 -0.08 0.07 -0.04 2.12 2.06 1neyB1 VAL 167 HG13 -0.01 0.00 0.06 -0.04 0.97 0.98 1neyB1 VAL 167 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.68 1neyB1 ALA 169 H 0.01 0.41 -0.09 -0.55 8.40 8.18 1neyB1 ALA 169 HA 0.06 0.04 0.23 -0.75 4.34 3.91 1neyB1 ALA 169 HB3 0.09 0.03 0.07 -0.04 1.41 1.57 1neyB1 ILE 170 H -0.00 0.54 -0.50 -0.55 8.25 7.74 1neyB1 ILE 170 HA 0.00 -0.16 0.61 -0.75 4.18 3.89 1neyB1 ILE 170 HB 0.00 0.18 0.21 -0.04 1.89 2.24 1neyB1 ILE 170 HG12 -0.07 -0.09 -0.13 -0.04 1.49 1.17 1neyB1 ILE 170 HG13 -0.08 0.24 -0.24 -0.04 1.21 1.10 1neyB1 ILE 170 HG23 0.07 -0.03 -0.08 -0.04 0.93 0.86 1neyB1 ILE 170 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.60 1neyB1 GLY 171 H 0.03 0.02 0.30 -0.55 8.43 8.23 1neyB1 GLY 171 HA2 0.02 -0.05 0.41 -0.51 4.01 3.88 1neyB1 GLY 171 HA3 0.02 0.16 0.38 -0.51 4.01 4.06 1neyB1 THR 172 H 0.03 0.12 -0.63 -0.55 8.28 7.25 1neyB1 THR 172 HA 0.02 0.22 0.44 -0.75 4.39 4.32 1neyB1 THR 172 HB 0.03 0.04 -0.01 -0.04 4.32 4.34 1neyB1 THR 172 HG23 0.02 0.08 -0.10 -0.04 1.22 1.17 1neyB1 GLY 173 H 0.04 0.01 -0.16 -0.55 8.43 7.77 1neyB1 GLY 173 HA2 0.04 -0.01 0.31 -0.51 4.01 3.83 1neyB1 GLY 173 HA3 0.03 0.23 0.74 -0.51 4.01 4.50 1neyB1 LEU 174 H 0.05 0.00 -0.35 -0.55 8.37 7.53 1neyB1 LEU 174 HA 0.05 0.18 0.62 -0.75 4.35 4.45 1neyB1 LEU 174 HB2 0.05 -0.08 0.10 -0.04 1.64 1.67 1neyB1 LEU 174 HB3 0.05 0.04 0.01 -0.04 1.64 1.70 1neyB1 LEU 174 HG 0.03 0.04 -0.23 -0.04 1.64 1.44 1neyB1 LEU 174 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1neyB1 LEU 174 HD23 0.03 0.03 -0.13 -0.04 0.89 0.78 1neyB1 ALA 175 H 0.09 0.26 -0.00 -0.55 8.40 8.20 1neyB1 ALA 175 HA 0.22 0.09 0.44 -0.75 4.34 4.34 1neyB1 ALA 175 HB3 0.20 0.02 0.02 -0.04 1.41 1.61 1neyB1 ALA 176 H 0.32 0.13 0.15 -0.55 8.40 8.46 1neyB1 ALA 176 HA 0.09 0.03 0.63 -0.75 4.34 4.34 1neyB1 ALA 176 HB3 0.12 -0.01 0.07 -0.04 1.41 1.55 1neyB1 THR 177 H 0.01 0.05 0.16 -0.55 8.28 7.95 1neyB1 THR 177 HA -0.14 0.28 0.67 -0.75 4.39 4.44 1neyB1 THR 177 HB -0.11 0.05 0.14 -0.04 4.32 4.36 1neyB1 THR 177 HG23 -0.03 0.04 0.07 -0.04 1.22 1.25 1neyB1 PRO 178 HA -0.57 0.11 0.42 -0.51 4.44 3.89 1neyB1 PRO 178 HB2 -0.31 0.01 0.09 -0.04 2.28 2.02 1neyB1 PRO 178 HB3 -0.57 0.10 0.07 -0.04 2.02 1.58 1neyB1 PRO 178 HG2 -0.47 0.14 0.01 -0.04 2.03 1.66 1neyB1 PRO 178 HG3 -1.66 0.07 -0.10 -0.04 2.03 0.29 1neyB1 PRO 178 HD2 -0.29 0.08 0.22 -0.04 3.68 3.64 1neyB1 PRO 178 HD3 -0.48 0.23 0.19 -0.04 3.65 3.55 1neyB1 GLU 179 H -0.14 0.16 -0.16 -0.55 8.60 7.91 1neyB1 GLU 179 HA -0.06 0.13 0.39 -0.75 4.29 3.99 1neyB1 GLU 179 HB2 -0.06 0.08 0.09 -0.04 2.09 2.16 1neyB1 GLU 179 HB3 -0.05 -0.06 0.08 -0.04 1.99 1.92 1neyB1 GLU 179 HG2 -0.02 -0.02 -0.25 -0.04 2.34 2.01 1neyB1 GLU 179 HG3 -0.03 0.04 0.02 -0.04 2.34 2.34 1neyB1 ASP 180 H -0.04 0.09 -0.25 -0.55 8.40 7.65 1neyB1 ASP 180 HA 0.01 0.08 0.39 -0.75 4.63 4.36 1neyB1 ASP 180 HB2 0.02 -0.02 0.15 -0.04 2.71 2.82 1neyB1 ASP 180 HB3 0.06 0.01 0.02 -0.04 2.70 2.74 1neyB1 ALA 181 H 0.01 0.62 -0.09 -0.55 8.40 8.39 1neyB1 ALA 181 HA 0.19 -0.01 0.54 -0.75 4.34 4.30 1neyB1 ALA 181 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 1neyB1 GLN 182 H -0.03 0.64 -0.15 -0.55 8.47 8.38 1neyB1 GLN 182 HA -0.08 0.02 0.34 -0.75 4.36 3.89 1neyB1 GLN 182 HB2 -0.03 0.02 0.12 -0.04 2.15 2.23 1neyB1 GLN 182 HB3 -0.03 0.12 0.19 -0.04 2.02 2.27 1neyB1 GLN 182 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 1neyB1 GLN 182 HG3 -0.00 0.03 -0.28 -0.04 2.39 2.09 1neyB1 GLN 182 HE21 0.01 0.05 -0.07 -0.04 6.97 6.93 1neyB1 GLN 182 HE22 0.02 0.04 -0.02 -0.04 7.69 7.70 1neyB1 ASP 183 H -0.00 0.49 -0.20 -0.55 8.40 8.15 1neyB1 ASP 183 HA 0.01 0.05 0.42 -0.75 4.63 4.36 1neyB1 ASP 183 HB2 0.00 0.07 0.19 -0.04 2.71 2.93 1neyB1 ASP 183 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.66 1neyB1 ILE 184 H 0.01 0.49 -0.18 -0.55 8.25 8.03 1neyB1 ILE 184 HA -0.06 -0.01 0.49 -0.75 4.18 3.85 1neyB1 ILE 184 HB -0.07 0.14 0.18 -0.04 1.89 2.09 1neyB1 ILE 184 HG12 -0.09 -0.10 -0.00 -0.04 1.49 1.26 1neyB1 ILE 184 HG13 -0.02 0.06 0.05 -0.04 1.21 1.26 1neyB1 ILE 184 HG23 -0.70 -0.02 -0.15 -0.04 0.93 0.02 1neyB1 ILE 184 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.84 1neyB1 HIS 185 H 0.19 0.73 -0.05 -0.55 8.41 8.73 1neyB1 HIS 185 HA -0.05 -0.02 0.47 -0.75 4.63 4.27 1neyB1 HIS 185 HB2 0.03 -0.01 0.02 -0.04 3.26 3.26 1neyB1 HIS 185 HB3 0.02 0.22 -0.01 -0.04 3.20 3.39 1neyB1 HIS 185 HD2 0.05 -0.08 0.02 -0.04 6.97 6.91 1neyB1 HIS 185 HE1 0.08 -0.11 -0.58 -0.04 7.75 7.11 1neyB1 ALA 186 H 0.08 0.60 -0.19 -0.55 8.40 8.34 1neyB1 ALA 186 HA 0.05 0.08 0.47 -0.75 4.34 4.19 1neyB1 ALA 186 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1neyB1 SER 187 H 0.01 0.46 -0.22 -0.55 8.46 8.16 1neyB1 SER 187 HA 0.02 0.02 0.46 -0.75 4.49 4.24 1neyB1 SER 187 HB2 -0.04 0.00 0.20 -0.04 3.95 4.07 1neyB1 SER 187 HB3 -0.02 -0.09 0.03 -0.04 3.93 3.81 1neyB1 ILE 188 H -0.02 0.63 -0.09 -0.55 8.25 8.22 1neyB1 ILE 188 HA 0.04 -0.03 0.44 -0.75 4.18 3.88 1neyB1 ILE 188 HB -0.06 0.17 0.16 -0.04 1.89 2.12 1neyB1 ILE 188 HG12 -0.10 -0.09 -0.04 -0.04 1.49 1.22 1neyB1 ILE 188 HG13 -0.14 0.10 0.03 -0.04 1.21 1.16 1neyB1 ILE 188 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1neyB1 ILE 188 HD13 -0.25 -0.03 -0.12 -0.04 0.88 0.44 1neyB1 ARG 189 H 0.03 0.64 -0.15 -0.55 8.46 8.43 1neyB1 ARG 189 HA 0.02 0.04 0.38 -0.75 4.34 4.03 1neyB1 ARG 189 HB2 0.04 0.11 0.14 -0.04 1.90 2.14 1neyB1 ARG 189 HB3 0.03 0.02 0.14 -0.04 1.80 1.95 1neyB1 ARG 189 HG2 0.01 -0.14 -0.12 -0.04 1.67 1.38 1neyB1 ARG 189 HG3 0.02 0.11 0.07 -0.04 1.67 1.82 1neyB1 ARG 189 HD2 0.02 -0.11 -0.05 -0.04 3.22 3.05 1neyB1 ARG 189 HD3 0.02 0.14 -0.08 -0.04 3.22 3.26 1neyB1 LYS 190 H 0.04 0.55 -0.18 -0.55 8.42 8.28 1neyB1 LYS 190 HA 0.01 0.01 0.39 -0.75 4.32 3.98 1neyB1 LYS 190 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 1neyB1 LYS 190 HB3 0.05 0.07 0.16 -0.04 1.79 2.03 1neyB1 LYS 190 HG2 0.03 -0.01 -0.21 -0.04 1.46 1.23 1neyB1 LYS 190 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1neyB1 LYS 190 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1neyB1 LYS 190 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 1neyB1 LYS 190 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 1neyB1 LYS 190 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 1neyB1 PHE 191 H 0.16 0.56 -0.15 -0.55 8.34 8.35 1neyB1 PHE 191 HA -0.03 -0.01 0.44 -0.75 4.62 4.27 1neyB1 PHE 191 HB2 -0.03 -0.03 0.11 -0.04 3.15 3.16 1neyB1 PHE 191 HB3 -0.03 0.14 0.19 -0.04 3.06 3.31 1neyB1 PHE 191 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.19 1neyB1 PHE 191 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.23 1neyB1 PHE 191 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 1neyB1 LEU 192 H 0.08 0.67 -0.16 -0.55 8.37 8.41 1neyB1 LEU 192 HA -0.37 0.00 0.39 -0.75 4.35 3.61 1neyB1 LEU 192 HB2 -0.04 0.14 0.11 -0.04 1.64 1.81 1neyB1 LEU 192 HB3 -0.18 -0.06 -0.01 -0.04 1.64 1.35 1neyB1 LEU 192 HG 0.18 0.08 0.01 -0.04 1.64 1.87 1neyB1 LEU 192 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 1neyB1 LEU 192 HD23 -0.14 -0.02 -0.08 -0.04 0.89 0.61 1neyB1 ALA 193 H -0.07 0.67 -0.19 -0.55 8.40 8.26 1neyB1 ALA 193 HA -0.09 0.09 0.31 -0.75 4.34 3.90 1neyB1 ALA 193 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 1neyB1 SER 194 H -0.15 0.46 -0.36 -0.55 8.46 7.86 1neyB1 SER 194 HA -0.10 0.01 0.45 -0.75 4.49 4.10 1neyB1 SER 194 HB2 -0.10 -0.07 0.10 -0.04 3.95 3.84 1neyB1 SER 194 HB3 -0.09 0.00 0.11 -0.04 3.93 3.91 1neyB1 LYS 195 H -0.27 0.28 -0.45 -0.55 8.42 7.44 1neyB1 LYS 195 HA -0.18 0.13 0.76 -0.75 4.32 4.27 1neyB1 LYS 195 HB2 -0.37 0.04 0.08 -0.04 1.87 1.57 1neyB1 LYS 195 HB3 -0.25 0.00 0.00 -0.04 1.79 1.50 1neyB1 LYS 195 HG2 -0.76 0.21 -0.05 -0.04 1.46 0.83 1neyB1 LYS 195 HG3 -0.64 -0.07 -0.08 -0.04 1.46 0.63 1neyB1 LYS 195 HD2 -0.20 -0.02 -0.05 -0.04 1.69 1.38 1neyB1 LYS 195 HD3 -0.22 0.11 -0.20 -0.04 1.68 1.32 1neyB1 LYS 195 HE2 -0.14 -0.02 -0.08 -0.04 2.99 2.71 1neyB1 LYS 195 HE3 -0.49 0.05 -0.09 -0.04 2.99 2.42 1neyB1 LEU 196 H -0.20 0.48 0.14 -0.55 8.37 8.25 1neyB1 LEU 196 HA -0.14 0.21 0.76 -0.75 4.35 4.42 1neyB1 LEU 196 HB2 -0.21 0.10 -0.03 -0.04 1.64 1.46 1neyB1 LEU 196 HB3 -0.17 -0.12 0.06 -0.04 1.64 1.37 1neyB1 LEU 196 HG -0.40 -0.03 -0.15 -0.04 1.64 1.02 1neyB1 LEU 196 HD13 -0.88 -0.03 -0.13 -0.04 0.93 -0.15 1neyB1 LEU 196 HD23 -0.30 0.01 -0.17 -0.04 0.89 0.39 1neyB1 GLY 197 H -0.11 0.24 -0.01 -0.55 8.43 8.00 1neyB1 GLY 197 HA2 -0.06 0.10 0.41 -0.51 4.01 3.95 1neyB1 GLY 197 HA3 -0.05 0.08 0.68 -0.51 4.01 4.21 1neyB1 ASP 198 H -0.04 0.17 0.17 -0.55 8.40 8.16 1neyB1 ASP 198 HA -0.03 0.10 0.36 -0.75 4.63 4.31 1neyB1 ASP 198 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.76 1neyB1 ASP 198 HB3 -0.01 0.06 0.01 -0.04 2.70 2.71 1neyB1 LYS 199 H -0.02 0.08 -0.10 -0.55 8.42 7.82 1neyB1 LYS 199 HA -0.01 0.12 0.36 -0.75 4.32 4.04 1neyB1 LYS 199 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.91 1neyB1 LYS 199 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.82 1neyB1 LYS 199 HG2 0.00 0.05 -0.26 -0.04 1.46 1.21 1neyB1 LYS 199 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 1neyB1 LYS 199 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 1neyB1 LYS 199 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 1neyB1 LYS 199 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1neyB1 LYS 199 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1neyB1 ALA 200 H -0.02 0.11 -0.24 -0.55 8.40 7.71 1neyB1 ALA 200 HA 0.01 0.05 0.22 -0.75 4.34 3.87 1neyB1 ALA 200 HB3 -0.04 0.03 -0.04 -0.04 1.41 1.32 1neyB1 ALA 201 H -0.04 0.44 -0.30 -0.55 8.40 7.95 1neyB1 ALA 201 HA -0.02 0.02 0.35 -0.75 4.34 3.94 1neyB1 ALA 201 HB3 -0.04 0.00 -0.00 -0.04 1.41 1.33 1neyB1 SER 202 H -0.01 0.43 -0.29 -0.55 8.46 8.05 1neyB1 SER 202 HA 0.01 0.02 0.41 -0.75 4.49 4.18 1neyB1 SER 202 HB2 0.01 -0.07 0.08 -0.04 3.95 3.93 1neyB1 SER 202 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 1neyB1 GLU 203 H 0.01 0.27 -0.45 -0.55 8.60 7.89 1neyB1 GLU 203 HA 0.03 0.12 0.61 -0.75 4.29 4.29 1neyB1 GLU 203 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 1neyB1 GLU 203 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 1neyB1 GLU 203 HG2 0.02 0.03 -0.09 -0.04 2.34 2.26 1neyB1 GLU 203 HG3 0.01 0.05 -0.12 -0.04 2.34 2.24 1neyB1 LEU 204 H 0.03 0.25 -0.21 -0.55 8.37 7.89 1neyB1 LEU 204 HA 0.04 0.06 0.42 -0.75 4.35 4.11 1neyB1 LEU 204 HB2 0.07 0.03 0.03 -0.04 1.64 1.72 1neyB1 LEU 204 HB3 0.04 0.05 0.10 -0.04 1.64 1.79 1neyB1 LEU 204 HG 0.04 0.02 -0.48 -0.04 1.64 1.18 1neyB1 LEU 204 HD13 0.13 -0.03 -0.07 -0.04 0.93 0.92 1neyB1 LEU 204 HD23 0.12 -0.05 -0.12 -0.04 0.89 0.80 1neyB1 ARG 205 H -0.02 0.21 0.25 -0.55 8.46 8.35 1neyB1 ARG 205 HA 0.00 0.12 0.72 -0.75 4.34 4.43 1neyB1 ARG 205 HB2 -0.15 -0.03 0.18 -0.04 1.90 1.85 1neyB1 ARG 205 HB3 -0.13 -0.09 -0.12 -0.04 1.80 1.42 1neyB1 ARG 205 HG2 0.04 0.08 0.01 -0.04 1.67 1.76 1neyB1 ARG 205 HG3 0.04 0.01 -0.05 -0.04 1.67 1.63 1neyB1 ARG 205 HD2 0.07 -0.04 0.03 -0.04 3.22 3.24 1neyB1 ARG 205 HD3 0.03 0.12 0.00 -0.04 3.22 3.33 1neyB1 ILE 206 H 0.01 0.28 0.12 -0.55 8.25 8.12 1neyB1 ILE 206 HA -0.08 0.25 0.95 -0.75 4.18 4.54 1neyB1 ILE 206 HB 0.03 0.15 0.23 -0.04 1.89 2.26 1neyB1 ILE 206 HG12 -0.02 -0.05 -0.19 -0.04 1.49 1.20 1neyB1 ILE 206 HG13 0.01 0.20 -0.25 -0.04 1.21 1.13 1neyB1 ILE 206 HG23 -0.43 -0.04 -0.06 -0.04 0.93 0.36 1neyB1 ILE 206 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 1neyB1 LEU 207 H -0.08 0.81 0.26 -0.55 8.37 8.82 1neyB1 LEU 207 HA -0.02 0.17 0.51 -0.75 4.35 4.25 1neyB1 LEU 207 HB2 -0.05 -0.17 -0.21 -0.04 1.64 1.17 1neyB1 LEU 207 HB3 -0.04 -0.06 -0.45 -0.04 1.64 1.05 1neyB1 LEU 207 HG -0.19 0.16 -0.30 -0.04 1.64 1.26 1neyB1 LEU 207 HD13 -0.10 -0.00 -0.39 -0.04 0.93 0.40 1neyB1 LEU 207 HD23 -0.14 0.02 -0.40 -0.04 0.89 0.33 1neyB1 TYR 208 H -0.03 0.65 0.38 -0.55 8.29 8.73 1neyB1 TYR 208 HA 0.24 0.28 1.01 -0.75 4.56 5.34 1neyB1 TYR 208 HB2 0.02 0.00 0.10 -0.04 3.06 3.13 1neyB1 TYR 208 HB3 -0.27 0.05 0.17 -0.04 2.98 2.88 1neyB1 TYR 208 HD2 0.19 -0.02 -0.05 -0.04 7.15 7.23 1neyB1 TYR 208 HE2 0.12 -0.06 -0.12 -0.04 6.85 6.75 1neyB1 GLY 209 H -0.70 0.73 0.33 -0.55 8.43 8.24 1neyB1 GLY 209 HA2 -0.27 0.13 0.64 -0.51 4.01 4.00 1neyB1 GLY 209 HA3 -0.25 0.02 0.35 -0.51 4.01 3.63 1neyB1 GLY 210 H -0.13 0.07 0.09 -0.55 8.43 7.92 1neyB1 GLY 210 HA2 -0.05 -0.12 0.21 -0.51 4.01 3.54 1neyB1 GLY 210 HA3 -0.10 0.23 0.69 -0.51 4.01 4.32 1neyB1 SER 211 H 0.03 -0.03 0.24 -0.55 8.46 8.15 1neyB1 SER 211 HA 0.05 -0.05 0.30 -0.75 4.49 4.04 1neyB1 SER 211 HB2 0.12 0.24 -0.24 -0.04 3.95 4.03 1neyB1 SER 211 HB3 0.07 0.03 0.07 -0.04 3.93 4.07 1neyB1 ALA 212 H 0.07 -0.10 -0.26 -0.55 8.40 7.56 1neyB1 ALA 212 HA 0.06 0.14 0.66 -0.75 4.34 4.44 1neyB1 ALA 212 HB3 -0.06 0.04 -0.03 -0.04 1.41 1.32 1neyB1 ASN 213 H -0.05 0.19 0.16 -0.55 8.53 8.30 1neyB1 ASN 213 HA -0.01 0.20 0.76 -0.75 4.76 4.97 1neyB1 ASN 213 HB2 0.01 -0.05 0.11 -0.04 2.88 2.91 1neyB1 ASN 213 HB3 0.02 0.05 -0.28 -0.04 2.79 2.54 1neyB1 ASN 213 HD21 0.04 0.00 -0.08 -0.04 7.03 6.95 1neyB1 ASN 213 HD22 0.05 0.08 0.03 -0.04 7.74 7.86 1neyB1 GLY 214 H 0.01 0.16 0.09 -0.55 8.43 8.14 1neyB1 GLY 214 HA2 -0.02 0.18 0.40 -0.51 4.01 4.06 1neyB1 GLY 214 HA3 0.00 0.07 0.31 -0.51 4.01 3.89 1neyB1 SER 215 H 0.01 -0.05 -0.29 -0.55 8.46 7.58 1neyB1 SER 215 HA 0.01 0.27 0.83 -0.75 4.49 4.85 1neyB1 SER 215 HB2 0.02 -0.07 0.07 -0.04 3.95 3.93 1neyB1 SER 215 HB3 0.01 0.00 0.01 -0.04 3.93 3.91 1neyB1 ASN 216 H 0.03 -0.03 -0.05 -0.55 8.53 7.94 1neyB1 ASN 216 HA 0.06 0.20 0.55 -0.75 4.76 4.82 1neyB1 ASN 216 HB2 0.18 0.05 0.10 -0.04 2.88 3.17 1neyB1 ASN 216 HB3 0.08 0.02 0.06 -0.04 2.79 2.91 1neyB1 ASN 216 HD21 0.14 0.00 0.05 -0.04 7.03 7.18 1neyB1 ASN 216 HD22 0.16 0.45 0.21 -0.04 7.74 8.52 1neyB1 ALA 217 H -0.02 0.33 -0.18 -0.55 8.40 7.97 1neyB1 ALA 217 HA -0.13 0.02 0.25 -0.75 4.34 3.73 1neyB1 ALA 217 HB3 -0.30 0.04 0.01 -0.04 1.41 1.12 1neyB1 VAL 218 H 0.06 0.15 -0.35 -0.55 8.24 7.56 1neyB1 VAL 218 HA 0.11 0.24 0.36 -0.75 4.13 4.08 1neyB1 VAL 218 HB 0.04 0.02 0.08 -0.04 2.12 2.22 1neyB1 VAL 218 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 1neyB1 VAL 218 HG23 0.03 0.07 0.08 -0.04 0.95 1.08 1neyB1 THR 219 H 0.13 0.29 -0.48 -0.55 8.28 7.68 1neyB1 THR 219 HA -0.00 0.07 0.44 -0.75 4.39 4.15 1neyB1 THR 219 HB -0.12 -0.08 0.17 -0.04 4.32 4.25 1neyB1 THR 219 HG23 -0.01 -0.00 0.06 -0.04 1.22 1.23 1neyB1 PHE 220 H 0.43 0.50 -0.39 -0.55 8.34 8.33 1neyB1 PHE 220 HA 0.03 0.00 0.68 -0.75 4.62 4.59 1neyB1 PHE 220 HB2 0.39 0.22 0.07 -0.04 3.15 3.78 1neyB1 PHE 220 HB3 0.09 -0.02 0.18 -0.04 3.06 3.26 1neyB1 PHE 220 HD2 0.05 0.12 0.04 -0.04 7.28 7.45 1neyB1 PHE 220 HE2 -0.19 -0.07 -0.15 -0.04 7.38 6.94 1neyB1 PHE 220 HZ -0.39 0.10 -0.15 -0.04 7.32 6.84 1neyB1 LYS 221 H 0.13 0.42 -0.34 -0.55 8.42 8.06 1neyB1 LYS 221 HA 0.07 0.08 0.21 -0.75 4.32 3.93 1neyB1 LYS 221 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.93 1neyB1 LYS 221 HB3 0.05 0.15 0.20 -0.04 1.79 2.14 1neyB1 LYS 221 HG2 0.03 -0.01 0.09 -0.04 1.46 1.52 1neyB1 LYS 221 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.25 1neyB1 LYS 221 HD2 0.01 0.08 0.09 -0.04 1.69 1.84 1neyB1 LYS 221 HD3 0.00 -0.09 0.01 -0.04 1.68 1.56 1neyB1 LYS 221 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.86 1neyB1 LYS 221 HE3 -0.02 0.05 0.00 -0.04 2.99 2.99 1neyB1 ASP 222 H 0.03 0.07 -0.33 -0.55 8.40 7.62 1neyB1 ASP 222 HA 0.01 0.27 0.77 -0.75 4.63 4.92 1neyB1 ASP 222 HB2 -0.00 -0.04 0.03 -0.04 2.71 2.66 1neyB1 ASP 222 HB3 -0.00 -0.03 0.18 -0.04 2.70 2.81 1neyB1 LYS 223 H 0.05 0.51 -0.30 -0.55 8.42 8.13 1neyB1 LYS 223 HA 0.01 0.04 0.82 -0.75 4.32 4.44 1neyB1 LYS 223 HB2 0.09 0.19 0.25 -0.04 1.87 2.36 1neyB1 LYS 223 HB3 0.01 -0.13 0.11 -0.04 1.79 1.74 1neyB1 LYS 223 HG2 0.01 0.01 -0.02 -0.04 1.46 1.41 1neyB1 LYS 223 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 1neyB1 LYS 223 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 1neyB1 LYS 223 HD3 -0.02 0.10 -0.23 -0.04 1.68 1.49 1neyB1 LYS 223 HE2 -0.08 0.08 -0.09 -0.04 2.99 2.86 1neyB1 LYS 223 HE3 -0.10 -0.18 -0.48 -0.04 2.99 2.18 1neyB1 ALA 224 H 0.01 0.17 0.16 -0.55 8.40 8.19 1neyB1 ALA 224 HA 0.02 0.16 0.16 -0.75 4.34 3.94 1neyB1 ALA 224 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 1neyB1 ASP 225 H 0.03 -0.05 -0.32 -0.55 8.40 7.51 1neyB1 ASP 225 HA 0.07 0.30 0.81 -0.75 4.63 5.06 1neyB1 ASP 225 HB2 0.07 -0.05 0.01 -0.04 2.71 2.69 1neyB1 ASP 225 HB3 0.12 0.01 -0.06 -0.04 2.70 2.73 1neyB1 VAL 226 H 0.03 0.33 -0.21 -0.55 8.24 7.85 1neyB1 VAL 226 HA 0.14 0.18 0.90 -0.75 4.13 4.59 1neyB1 VAL 226 HB 0.02 0.19 0.24 -0.04 2.12 2.53 1neyB1 VAL 226 HG13 -0.20 -0.05 0.03 -0.04 0.97 0.71 1neyB1 VAL 226 HG23 -0.30 -0.06 -0.09 -0.04 0.95 0.45 1neyB1 ASP 227 H 0.09 0.64 0.26 -0.55 8.40 8.85 1neyB1 ASP 227 HA 0.13 0.23 0.57 -0.75 4.63 4.81 1neyB1 ASP 227 HB2 0.03 -0.13 -0.04 -0.04 2.71 2.53 1neyB1 ASP 227 HB3 0.08 0.07 0.06 -0.04 2.70 2.87 1neyB1 GLY 228 H -0.19 0.13 -0.10 -0.55 8.43 7.73 1neyB1 GLY 228 HA2 -0.59 0.03 0.31 -0.51 4.01 3.25 1neyB1 GLY 228 HA3 -0.33 0.40 0.80 -0.51 4.01 4.37 1neyB1 PHE 229 H -0.10 0.64 0.41 -0.55 8.34 8.73 1neyB1 PHE 229 HA -0.01 0.32 1.05 -0.75 4.62 5.23 1neyB1 PHE 229 HB2 -0.03 -0.01 -0.04 -0.04 3.15 3.02 1neyB1 PHE 229 HB3 -0.00 -0.06 -0.07 -0.04 3.06 2.88 1neyB1 PHE 229 HD2 -0.01 0.06 -0.08 -0.04 7.28 7.21 1neyB1 PHE 229 HE2 -0.42 0.03 -0.09 -0.04 7.38 6.86 1neyB1 PHE 229 HZ -0.06 0.13 0.01 -0.04 7.32 7.36 1neyB1 LEU 230 H 0.08 0.52 0.07 -0.55 8.37 8.50 1neyB1 LEU 230 HA 0.12 0.23 0.84 -0.75 4.35 4.79 1neyB1 LEU 230 HB2 0.02 0.07 -0.12 -0.04 1.64 1.58 1neyB1 LEU 230 HB3 -0.01 -0.10 -0.02 -0.04 1.64 1.48 1neyB1 LEU 230 HG 0.06 -0.09 -0.26 -0.04 1.64 1.31 1neyB1 LEU 230 HD13 0.07 0.04 -0.13 -0.04 0.93 0.87 1neyB1 LEU 230 HD23 0.05 -0.00 -0.16 -0.04 0.89 0.73 1neyB1 VAL 231 H 0.14 0.79 0.17 -0.55 8.24 8.78 1neyB1 VAL 231 HA 0.08 -0.04 0.74 -0.75 4.13 4.15 1neyB1 VAL 231 HB 0.27 0.12 0.13 -0.04 2.12 2.59 1neyB1 VAL 231 HG13 0.14 0.01 -0.24 -0.04 0.97 0.83 1neyB1 VAL 231 HG23 0.19 0.04 -0.23 -0.04 0.95 0.91 1neyB1 GLY 232 H 0.04 0.02 0.16 -0.55 8.43 8.11 1neyB1 GLY 232 HA2 0.03 0.46 0.77 -0.51 4.01 4.76 1neyB1 GLY 232 HA3 0.03 -0.08 0.41 -0.51 4.01 3.86 1neyB1 GLY 233 H 0.01 0.04 0.17 -0.55 8.43 8.12 1neyB1 GLY 233 HA2 -0.02 0.17 0.26 -0.51 4.01 3.91 1neyB1 GLY 233 HA3 -0.00 0.05 0.34 -0.51 4.01 3.88 1neyB1 ALA 234 H 0.02 0.03 -0.24 -0.55 8.40 7.66 1neyB1 ALA 234 HA 0.00 0.10 0.37 -0.75 4.34 4.06 1neyB1 ALA 234 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1neyB1 SER 235 H -0.05 0.42 -0.58 -0.55 8.46 7.70 1neyB1 SER 235 HA -0.62 0.08 0.38 -0.75 4.49 3.57 1neyB1 SER 235 HB2 -0.63 -0.01 0.01 -0.04 3.95 3.28 1neyB1 SER 235 HB3 -0.23 0.01 -0.00 -0.04 3.93 3.67 1neyB1 LEU 236 H -0.15 0.28 -0.46 -0.55 8.37 7.50 1neyB1 LEU 236 HA -0.42 0.13 0.54 -0.75 4.35 3.84 1neyB1 LEU 236 HB2 -0.13 0.09 0.03 -0.04 1.64 1.60 1neyB1 LEU 236 HB3 -0.19 -0.06 0.08 -0.04 1.64 1.42 1neyB1 LEU 236 HG -0.15 0.04 -0.07 -0.04 1.64 1.41 1neyB1 LEU 236 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.77 1neyB1 LEU 236 HD23 -0.44 0.02 -0.12 -0.04 0.89 0.30 1neyB1 LYS 237 H -0.09 0.31 -0.45 -0.55 8.42 7.64 1neyB1 LYS 237 HA -0.05 0.22 0.68 -0.75 4.32 4.41 1neyB1 LYS 237 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 1neyB1 LYS 237 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 1neyB1 LYS 237 HG2 -0.04 0.07 -0.11 -0.04 1.46 1.34 1neyB1 LYS 237 HG3 -0.05 0.04 -0.17 -0.04 1.46 1.24 1neyB1 LYS 237 HD2 -0.00 -0.11 -0.05 -0.04 1.69 1.49 1neyB1 LYS 237 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1neyB1 LYS 237 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.92 1neyB1 LYS 237 HE3 -0.02 0.04 -0.14 -0.04 2.99 2.83 1neyB1 PRO 238 HA 0.03 0.17 0.43 -0.51 4.44 4.57 1neyB1 PRO 238 HB2 0.01 -0.01 -0.00 -0.04 2.28 2.24 1neyB1 PRO 238 HB3 0.01 0.10 0.09 -0.04 2.02 2.19 1neyB1 PRO 238 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 1neyB1 PRO 238 HG3 -0.00 0.11 0.08 -0.04 2.03 2.18 1neyB1 PRO 238 HD2 -0.01 0.05 0.21 -0.04 3.68 3.88 1neyB1 PRO 238 HD3 -0.02 0.22 0.19 -0.04 3.65 3.99 1neyB1 GLU 239 H 0.03 0.11 -0.26 -0.55 8.60 7.93 1neyB1 GLU 239 HA 0.03 0.09 0.37 -0.75 4.29 4.03 1neyB1 GLU 239 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 1neyB1 GLU 239 HB3 0.02 0.06 0.08 -0.04 1.99 2.11 1neyB1 GLU 239 HG2 0.04 0.08 -0.03 -0.04 2.34 2.39 1neyB1 GLU 239 HG3 0.05 -0.02 -0.20 -0.04 2.34 2.13 1neyB1 PHE 240 H 0.17 0.49 -0.51 -0.55 8.34 7.94 1neyB1 PHE 240 HA -0.01 -0.07 0.30 -0.75 4.62 4.09 1neyB1 PHE 240 HB2 -0.00 0.18 0.10 -0.04 3.15 3.39 1neyB1 PHE 240 HB3 -0.00 0.08 -0.00 -0.04 3.06 3.10 1neyB1 PHE 240 HD2 0.01 -0.04 -0.17 -0.04 7.28 7.05 1neyB1 PHE 240 HE2 0.02 0.04 -0.22 -0.04 7.38 7.18 1neyB1 PHE 240 HZ -0.02 0.03 -0.32 -0.04 7.32 6.96 1neyB1 VAL 241 H 0.09 0.43 -0.20 -0.55 8.24 8.01 1neyB1 VAL 241 HA -0.11 0.10 0.41 -0.75 4.13 3.78 1neyB1 VAL 241 HB 0.02 0.06 0.08 -0.04 2.12 2.24 1neyB1 VAL 241 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 1neyB1 VAL 241 HG23 0.05 0.01 -0.04 -0.04 0.95 0.93 1neyB1 ASP 242 H 0.01 0.12 -0.26 -0.55 8.40 7.72 1neyB1 ASP 242 HA -0.00 0.10 0.41 -0.75 4.63 4.39 1neyB1 ASP 242 HB2 0.00 0.04 0.14 -0.04 2.71 2.85 1neyB1 ASP 242 HB3 0.00 0.05 0.04 -0.04 2.70 2.76 1neyB1 ILE 243 H -0.04 0.40 -0.30 -0.55 8.25 7.75 1neyB1 ILE 243 HA -0.03 -0.01 0.39 -0.75 4.18 3.78 1neyB1 ILE 243 HB -0.14 0.21 0.04 -0.04 1.89 1.95 1neyB1 ILE 243 HG12 -0.14 0.01 -0.33 -0.04 1.49 0.99 1neyB1 ILE 243 HG13 -0.03 0.11 -0.18 -0.04 1.21 1.07 1neyB1 ILE 243 HG23 -0.14 -0.01 -0.21 -0.04 0.93 0.53 1neyB1 ILE 243 HD13 0.03 -0.07 -0.32 -0.04 0.88 0.49 1neyB1 ILE 244 H -0.16 0.42 -0.23 -0.55 8.25 7.74 1neyB1 ILE 244 HA 0.08 0.02 0.29 -0.75 4.18 3.82 1neyB1 ILE 244 HB -0.12 0.13 0.11 -0.04 1.89 1.97 1neyB1 ILE 244 HG12 -0.34 -0.02 -0.06 -0.04 1.49 1.03 1neyB1 ILE 244 HG13 -0.56 -0.00 -0.01 -0.04 1.21 0.59 1neyB1 ILE 244 HG23 -0.03 0.00 -0.13 -0.04 0.93 0.73 1neyB1 ILE 244 HD13 -0.46 -0.02 -0.14 -0.04 0.88 0.22 1neyB1 ASN 245 H 0.01 0.38 -0.41 -0.55 8.53 7.96 1neyB1 ASN 245 HA 0.03 0.09 0.51 -0.75 4.76 4.63 1neyB1 ASN 245 HB2 0.00 0.03 0.11 -0.04 2.88 2.99 1neyB1 ASN 245 HB3 0.00 -0.10 0.16 -0.04 2.79 2.81 1neyB1 ASN 245 HD21 -0.00 0.46 0.12 -0.04 7.03 7.57 1neyB1 ASN 245 HD22 -0.00 -0.14 -0.08 -0.04 7.74 7.47 1neyB1 SER 246 H 0.12 0.47 -0.58 -0.55 8.46 7.92 1neyB1 SER 246 HA 0.03 0.01 0.14 -0.75 4.49 3.92 1neyB1 SER 246 HB2 0.10 -0.17 -0.14 -0.04 3.95 3.70 1neyB1 SER 246 HB3 0.07 0.02 0.06 -0.04 3.93 4.04 1neyB1 ARG 247 H -0.12 0.19 -0.46 -0.55 8.46 7.52 1neyB1 ARG 247 HA -0.11 0.16 0.77 -0.75 4.34 4.41 1neyB1 ARG 247 HB2 -0.44 0.04 -0.01 -0.04 1.90 1.45 1neyB1 ARG 247 HB3 -0.29 0.04 0.14 -0.04 1.80 1.65 1neyB1 ARG 247 HG2 -0.32 -0.13 -0.41 -0.04 1.67 0.77 1neyB1 ARG 247 HG3 -1.83 0.03 -0.09 -0.04 1.67 -0.26 1neyB1 ARG 247 HD2 -0.51 0.03 -0.00 -0.04 3.22 2.70 1neyB1 ARG 247 HD3 -0.21 0.04 0.06 -0.04 3.22 3.07 1neyB1 ASN 248 H -0.04 0.46 -0.29 -0.55 8.53 8.11 1neyB1 ASN 248 HA -0.04 0.07 0.20 -0.75 4.76 4.24 1neyB1 ASN 248 HB2 -0.01 0.10 0.10 -0.04 2.88 3.03 1neyB1 ASN 248 HB3 -0.01 -0.06 0.06 -0.04 2.79 2.73 1neyB1 ASN 248 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.97 1neyB1 ASN 248 HD22 -0.00 0.00 0.00 -0.04 7.74 7.71