============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 7 0.900 26.736 69.279 3.705 -99.200 -91.000 PHE 21 1.000 27.942 87.726 10.297 -99.200 -91.000 TRP 22 1.040 26.860 82.989 8.910 -99.200 -91.000 TRP6 22 1.020 27.877 82.805 6.788 -99.200 -91.000 HIS 23 0.900 16.862 84.297 8.782 -99.200 -91.000 HIS 31 0.900 15.617 76.306 3.370 -99.200 -91.000 TRP 34 1.040 20.571 70.215 15.349 -99.200 -91.000 TRP6 34 1.020 21.187 70.867 13.138 -99.200 -91.000 TYR 39 0.840 20.810 71.016 8.412 -99.200 -91.000 TRP 46 1.040 22.653 71.782 3.864 -99.200 -91.000 TRP6 46 1.020 22.644 69.426 3.576 -99.200 -91.000 TYR 51 0.840 28.270 74.275 20.957 -99.200 -91.000 TYR 57 0.840 36.566 86.675 16.450 -99.200 -91.000 TYR 65 0.840 44.021 84.849 0.633 -99.200 -91.000 HIS 67 0.900 39.296 84.067 0.514 -99.200 -91.000 TYR 68 0.840 34.919 79.406 4.381 -99.200 -91.000 PHE 70 1.000 29.016 83.117 1.330 -99.200 -91.000 PHE 77 1.000 31.693 95.543 -3.397 -99.200 -91.000 TRP 92 1.040 38.823 88.592 5.721 -99.200 -91.000 TRP6 92 1.020 40.318 87.473 4.245 -99.200 -91.000 PHE 102 1.000 33.032 94.852 3.161 -99.200 -91.000 TYR 103 0.840 38.971 90.504 0.222 -99.200 -91.000 PHE 104 1.000 31.414 89.833 5.251 -99.200 -91.000 HIS 110 0.900 34.126 79.784 10.441 -99.200 -91.000 HIS 115 0.900 35.069 88.727 -6.748 -99.200 -91.000 TYR 131 0.840 46.607 86.287 -10.596 -99.200 -91.000 PHE 136 1.000 45.178 82.290 -18.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1npbB1 MET 1 HA -0.00 -0.07 0.15 -0.75 4.52 3.84 1npbB1 MET 1 HB2 -0.00 0.04 -0.26 -0.04 2.15 1.89 1npbB1 MET 1 HB3 -0.00 -0.03 0.02 -0.04 2.03 1.98 1npbB1 MET 1 HG2 0.00 -0.02 0.01 -0.04 2.63 2.59 1npbB1 MET 1 HG3 0.00 -0.00 -0.03 -0.04 2.56 2.49 1npbB1 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1npbB1 LEU 2 H -0.01 0.07 0.06 -0.55 8.37 7.95 1npbB1 LEU 2 HA -0.01 0.08 0.75 -0.75 4.35 4.42 1npbB1 LEU 2 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 1npbB1 LEU 2 HB3 -0.02 0.00 0.04 -0.04 1.64 1.62 1npbB1 LEU 2 HG -0.02 -0.01 0.07 -0.04 1.64 1.64 1npbB1 LEU 2 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.87 1npbB1 LEU 2 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1npbB1 GLN 3 H -0.00 0.14 0.16 -0.55 8.47 8.21 1npbB1 GLN 3 HA 0.00 0.11 0.35 -0.75 4.36 4.06 1npbB1 GLN 3 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 1npbB1 GLN 3 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 1npbB1 GLN 3 HG2 0.00 0.08 0.09 -0.04 2.40 2.53 1npbB1 GLN 3 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 1npbB1 GLN 3 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.89 1npbB1 GLN 3 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 1npbB1 SER 4 H -0.01 0.23 0.03 -0.55 8.46 8.17 1npbB1 SER 4 HA -0.00 0.07 0.38 -0.75 4.49 4.19 1npbB1 SER 4 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 1npbB1 SER 4 HB3 0.01 0.14 0.02 -0.04 3.93 4.06 1npbB1 LEU 5 H -0.01 0.13 0.10 -0.55 8.37 8.04 1npbB1 LEU 5 HA -0.06 0.05 0.65 -0.75 4.35 4.24 1npbB1 LEU 5 HB2 -0.03 0.00 0.11 -0.04 1.64 1.68 1npbB1 LEU 5 HB3 -0.01 0.01 0.06 -0.04 1.64 1.65 1npbB1 LEU 5 HG -0.10 -0.05 -0.24 -0.04 1.64 1.21 1npbB1 LEU 5 HD13 -0.11 0.01 0.04 -0.04 0.93 0.84 1npbB1 LEU 5 HD23 -0.06 0.00 -0.10 -0.04 0.89 0.69 1npbB1 ASN 6 H -0.11 0.12 0.21 -0.55 8.53 8.21 1npbB1 ASN 6 HA 0.06 0.14 0.66 -0.75 4.76 4.86 1npbB1 ASN 6 HB2 -0.04 0.02 0.12 -0.04 2.88 2.94 1npbB1 ASN 6 HB3 -0.23 -0.02 0.13 -0.04 2.79 2.63 1npbB1 ASN 6 HD21 0.20 -0.01 0.01 -0.04 7.03 7.19 1npbB1 ASN 6 HD22 0.08 -0.00 0.02 -0.04 7.74 7.80 1npbB1 HIS 7 H -0.36 0.17 0.13 -0.55 8.41 7.81 1npbB1 HIS 7 HA -0.17 0.18 0.38 -0.75 4.63 4.25 1npbB1 HIS 7 HB2 -1.01 0.06 -0.02 -0.04 3.26 2.25 1npbB1 HIS 7 HB3 -0.95 0.16 0.13 -0.04 3.20 2.50 1npbB1 HIS 7 HD2 -0.53 -0.03 -0.41 -0.04 6.97 5.96 1npbB1 HIS 7 HE1 -0.39 0.01 -0.07 -0.04 7.75 7.25 1npbB1 LEU 8 H -0.11 0.61 0.33 -0.55 8.37 8.65 1npbB1 LEU 8 HA -0.22 0.11 0.84 -0.75 4.35 4.33 1npbB1 LEU 8 HB2 -0.15 -0.00 0.01 -0.04 1.64 1.45 1npbB1 LEU 8 HB3 -0.12 0.02 0.16 -0.04 1.64 1.66 1npbB1 LEU 8 HG -0.35 -0.03 -0.33 -0.04 1.64 0.89 1npbB1 LEU 8 HD13 -0.48 0.00 -0.04 -0.04 0.93 0.37 1npbB1 LEU 8 HD23 -0.21 -0.00 -0.09 -0.04 0.89 0.55 1npbB1 THR 9 H -0.19 0.22 0.15 -0.55 8.28 7.91 1npbB1 THR 9 HA -0.14 0.32 1.10 -0.75 4.39 4.93 1npbB1 THR 9 HB -0.08 -0.01 0.10 -0.04 4.32 4.29 1npbB1 THR 9 HG23 -0.03 -0.01 -0.23 -0.04 1.22 0.91 1npbB1 LEU 10 H -0.24 0.68 0.32 -0.55 8.37 8.58 1npbB1 LEU 10 HA -0.27 0.16 0.96 -0.75 4.35 4.44 1npbB1 LEU 10 HB2 -0.44 -0.05 0.07 -0.04 1.64 1.18 1npbB1 LEU 10 HB3 -0.78 0.05 -0.06 -0.04 1.64 0.81 1npbB1 LEU 10 HG -0.51 -0.02 -0.29 -0.04 1.64 0.78 1npbB1 LEU 10 HD13 -0.61 -0.01 -0.11 -0.04 0.93 0.16 1npbB1 LEU 10 HD23 -0.76 0.03 -0.09 -0.04 0.89 0.02 1npbB1 ALA 11 H 0.02 0.16 0.11 -0.55 8.40 8.14 1npbB1 ALA 11 HA -0.04 0.28 0.63 -0.75 4.34 4.45 1npbB1 ALA 11 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 1npbB1 VAL 12 H -0.04 0.66 0.26 -0.55 8.24 8.56 1npbB1 VAL 12 HA 0.07 0.23 0.79 -0.75 4.13 4.46 1npbB1 VAL 12 HB 0.07 -0.13 -0.07 -0.04 2.12 1.95 1npbB1 VAL 12 HG13 0.02 0.05 -0.31 -0.04 0.97 0.68 1npbB1 VAL 12 HG23 0.01 -0.01 -0.44 -0.04 0.95 0.48 1npbB1 SER 13 H 0.06 0.08 0.03 -0.55 8.46 8.09 1npbB1 SER 13 HA 0.02 0.28 0.86 -0.75 4.49 4.90 1npbB1 SER 13 HB2 0.06 0.08 0.07 -0.04 3.95 4.12 1npbB1 SER 13 HB3 0.01 0.14 -0.18 -0.04 3.93 3.87 1npbB1 ASP 14 H 0.09 0.04 -0.07 -0.55 8.40 7.91 1npbB1 ASP 14 HA 0.07 0.22 0.83 -0.75 4.63 5.00 1npbB1 ASP 14 HB2 0.07 0.15 -0.12 -0.04 2.71 2.76 1npbB1 ASP 14 HB3 0.07 -0.03 0.14 -0.04 2.70 2.84 1npbB1 LEU 15 H 0.01 0.31 -0.01 -0.55 8.37 8.14 1npbB1 LEU 15 HA 0.01 0.03 0.14 -0.75 4.35 3.77 1npbB1 LEU 15 HB2 -0.07 0.05 -0.03 -0.04 1.64 1.54 1npbB1 LEU 15 HB3 -0.10 0.05 0.05 -0.04 1.64 1.60 1npbB1 LEU 15 HG -0.11 -0.00 -0.25 -0.04 1.64 1.24 1npbB1 LEU 15 HD13 -0.17 -0.02 -0.23 -0.04 0.93 0.47 1npbB1 LEU 15 HD23 -0.31 0.06 -0.16 -0.04 0.89 0.44 1npbB1 GLN 16 H -0.01 0.13 -0.14 -0.55 8.47 7.91 1npbB1 GLN 16 HA 0.02 0.10 0.44 -0.75 4.36 4.17 1npbB1 GLN 16 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 1npbB1 GLN 16 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 1npbB1 GLN 16 HG2 0.01 0.04 -0.02 -0.04 2.40 2.40 1npbB1 GLN 16 HG3 0.03 0.02 -0.18 -0.04 2.39 2.23 1npbB1 GLN 16 HE21 0.04 0.03 -0.02 -0.04 6.97 6.97 1npbB1 GLN 16 HE22 0.03 0.03 -0.04 -0.04 7.69 7.67 1npbB1 LYS 17 H 0.05 0.10 -0.20 -0.55 8.42 7.82 1npbB1 LYS 17 HA 0.09 0.09 0.37 -0.75 4.32 4.12 1npbB1 LYS 17 HB2 0.08 0.04 0.10 -0.04 1.87 2.04 1npbB1 LYS 17 HB3 0.09 0.04 0.01 -0.04 1.79 1.89 1npbB1 LYS 17 HG2 0.05 -0.07 0.03 -0.04 1.46 1.43 1npbB1 LYS 17 HG3 0.05 0.06 0.03 -0.04 1.46 1.56 1npbB1 LYS 17 HD2 0.07 0.06 0.03 -0.04 1.69 1.81 1npbB1 LYS 17 HD3 0.07 -0.04 -0.01 -0.04 1.68 1.66 1npbB1 LYS 17 HE2 0.04 0.06 -0.00 -0.04 2.99 3.04 1npbB1 LYS 17 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1npbB1 SER 18 H 0.10 0.37 -0.32 -0.55 8.46 8.07 1npbB1 SER 18 HA 0.27 0.06 0.36 -0.75 4.49 4.42 1npbB1 SER 18 HB2 0.09 0.04 0.01 -0.04 3.95 4.05 1npbB1 SER 18 HB3 0.22 -0.01 -0.06 -0.04 3.93 4.04 1npbB1 VAL 19 H 0.11 0.69 0.03 -0.55 8.24 8.53 1npbB1 VAL 19 HA 0.21 0.00 0.47 -0.75 4.13 4.06 1npbB1 VAL 19 HB 0.07 0.09 0.13 -0.04 2.12 2.37 1npbB1 VAL 19 HG13 0.07 -0.00 -0.12 -0.04 0.97 0.87 1npbB1 VAL 19 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.92 1npbB1 THR 20 H 0.15 0.59 -0.20 -0.55 8.28 8.27 1npbB1 THR 20 HA 0.15 0.00 0.39 -0.75 4.39 4.18 1npbB1 THR 20 HB 0.14 0.13 0.17 -0.04 4.32 4.72 1npbB1 THR 20 HG23 0.07 -0.01 -0.03 -0.04 1.22 1.22 1npbB1 PHE 21 H 0.34 0.40 -0.25 -0.55 8.34 8.29 1npbB1 PHE 21 HA -0.00 0.02 0.37 -0.75 4.62 4.26 1npbB1 PHE 21 HB2 0.05 0.05 0.15 -0.04 3.15 3.36 1npbB1 PHE 21 HB3 0.13 0.06 0.25 -0.04 3.06 3.45 1npbB1 PHE 21 HD2 -0.52 0.03 -0.12 -0.04 7.28 6.63 1npbB1 PHE 21 HE2 -0.47 0.03 -0.06 -0.04 7.38 6.84 1npbB1 PHE 21 HZ 0.18 0.08 -0.15 -0.04 7.32 7.39 1npbB1 TRP 22 H 0.60 0.62 0.02 -0.55 7.97 8.66 1npbB1 TRP 22 HA 0.10 0.06 0.40 -0.75 4.62 4.42 1npbB1 TRP 22 HB2 0.16 0.05 0.06 -0.04 3.23 3.46 1npbB1 TRP 22 HB3 0.12 -0.01 -0.08 -0.04 3.23 3.21 1npbB1 TRP 22 HD1 0.20 0.18 0.06 -0.04 7.22 7.62 1npbB1 TRP 22 HE1 0.01 -0.10 -0.02 -0.04 10.20 10.05 1npbB1 TRP 22 HE3 -0.03 0.01 -0.07 -0.04 7.59 7.46 1npbB1 TRP 22 HZ2 0.06 -0.04 -0.08 -0.04 7.44 7.34 1npbB1 TRP 22 HZ3 -0.59 0.01 -0.10 -0.04 7.13 6.41 1npbB1 TRP 22 HH2 0.18 0.02 -0.11 -0.04 7.19 7.24 1npbB1 HIS 23 H 0.34 0.59 -0.10 -0.55 8.41 8.70 1npbB1 HIS 23 HA 0.12 0.24 0.67 -0.75 4.63 4.91 1npbB1 HIS 23 HB2 0.12 -0.11 0.00 -0.04 3.26 3.23 1npbB1 HIS 23 HB3 0.10 0.14 0.09 -0.04 3.20 3.48 1npbB1 HIS 23 HD2 0.04 -0.04 -0.11 -0.04 6.97 6.81 1npbB1 HIS 23 HE1 0.00 -0.04 0.04 -0.04 7.75 7.71 1npbB1 GLU 24 H 0.04 0.50 0.06 -0.55 8.60 8.66 1npbB1 GLU 24 HA -0.28 0.15 0.65 -0.75 4.29 4.06 1npbB1 GLU 24 HB2 -0.02 0.15 0.23 -0.04 2.09 2.41 1npbB1 GLU 24 HB3 -0.07 -0.02 0.03 -0.04 1.99 1.89 1npbB1 GLU 24 HG2 -0.10 0.01 -0.02 -0.04 2.34 2.19 1npbB1 GLU 24 HG3 0.04 -0.06 -0.05 -0.04 2.34 2.23 1npbB1 LEU 25 H -0.13 0.34 0.16 -0.55 8.37 8.20 1npbB1 LEU 25 HA -0.19 0.04 0.42 -0.75 4.35 3.87 1npbB1 LEU 25 HB2 -0.30 -0.07 0.24 -0.04 1.64 1.46 1npbB1 LEU 25 HB3 -0.67 0.09 0.06 -0.04 1.64 1.08 1npbB1 LEU 25 HG -0.18 -0.04 0.03 -0.04 1.64 1.42 1npbB1 LEU 25 HD13 -0.48 -0.01 -0.04 -0.04 0.93 0.36 1npbB1 LEU 25 HD23 -0.19 0.01 -0.00 -0.04 0.89 0.67 1npbB1 LEU 26 H -0.27 0.38 -0.09 -0.55 8.37 7.84 1npbB1 LEU 26 HA -0.25 0.12 0.57 -0.75 4.35 4.03 1npbB1 LEU 26 HB2 -0.24 0.08 0.15 -0.04 1.64 1.58 1npbB1 LEU 26 HB3 -0.20 -0.07 0.08 -0.04 1.64 1.40 1npbB1 LEU 26 HG -0.90 0.05 -0.09 -0.04 1.64 0.66 1npbB1 LEU 26 HD13 -0.79 -0.03 -0.08 -0.04 0.93 -0.01 1npbB1 LEU 26 HD23 -0.27 0.01 -0.12 -0.04 0.89 0.47 1npbB1 GLY 27 H -0.10 0.02 -0.78 -0.55 8.43 7.03 1npbB1 GLY 27 HA2 -0.11 0.22 0.25 -0.51 4.01 3.86 1npbB1 GLY 27 HA3 -0.05 -0.04 0.27 -0.51 4.01 3.67 1npbB1 LEU 28 H 0.12 0.41 -0.07 -0.55 8.37 8.28 1npbB1 LEU 28 HA 0.15 0.02 0.58 -0.75 4.35 4.35 1npbB1 LEU 28 HB2 0.31 0.11 -0.07 -0.04 1.64 1.95 1npbB1 LEU 28 HB3 0.25 -0.06 -0.14 -0.04 1.64 1.65 1npbB1 LEU 28 HG 0.22 0.08 -0.03 -0.04 1.64 1.86 1npbB1 LEU 28 HD13 0.17 0.01 -0.09 -0.04 0.93 0.97 1npbB1 LEU 28 HD23 0.34 -0.05 -0.22 -0.04 0.89 0.91 1npbB1 THR 29 H 0.16 0.29 0.33 -0.55 8.28 8.51 1npbB1 THR 29 HA 0.19 0.18 0.99 -0.75 4.39 5.00 1npbB1 THR 29 HB 0.05 0.04 0.12 -0.04 4.32 4.49 1npbB1 THR 29 HG23 0.12 -0.00 0.13 -0.04 1.22 1.43 1npbB1 LEU 30 H -0.05 0.18 0.19 -0.55 8.37 8.15 1npbB1 LEU 30 HA 0.03 0.11 0.76 -0.75 4.35 4.50 1npbB1 LEU 30 HB2 -0.51 0.03 0.04 -0.04 1.64 1.16 1npbB1 LEU 30 HB3 -0.41 0.00 0.15 -0.04 1.64 1.35 1npbB1 LEU 30 HG -0.10 -0.01 -0.25 -0.04 1.64 1.24 1npbB1 LEU 30 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.85 1npbB1 LEU 30 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.48 1npbB1 HIS 31 H 0.20 0.68 0.44 -0.55 8.41 9.18 1npbB1 HIS 31 HA 0.01 0.17 0.93 -0.75 4.63 4.99 1npbB1 HIS 31 HB2 0.05 0.02 0.05 -0.04 3.26 3.34 1npbB1 HIS 31 HB3 -0.01 -0.04 0.01 -0.04 3.20 3.12 1npbB1 HIS 31 HD2 0.06 0.04 -0.21 -0.04 6.97 6.81 1npbB1 HIS 31 HE1 -0.00 -0.02 -0.06 -0.04 7.75 7.62 1npbB1 ALA 32 H 0.19 0.35 0.38 -0.55 8.40 8.78 1npbB1 ALA 32 HA 0.09 0.16 0.67 -0.75 4.34 4.51 1npbB1 ALA 32 HB3 0.18 0.02 -0.06 -0.04 1.41 1.51 1npbB1 ARG 33 H 0.13 0.36 0.23 -0.55 8.46 8.63 1npbB1 ARG 33 HA 0.03 0.15 0.97 -0.75 4.34 4.73 1npbB1 ARG 33 HB2 0.00 -0.02 -0.26 -0.04 1.90 1.58 1npbB1 ARG 33 HB3 0.02 -0.01 0.02 -0.04 1.80 1.80 1npbB1 ARG 33 HG2 -0.10 0.20 0.13 -0.04 1.67 1.86 1npbB1 ARG 33 HG3 -0.08 -0.05 0.08 -0.04 1.67 1.58 1npbB1 ARG 33 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.08 1npbB1 ARG 33 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 1npbB1 TRP 34 H -0.21 0.69 0.32 -0.55 7.97 8.22 1npbB1 TRP 34 HA -0.05 0.20 0.55 -0.75 4.62 4.57 1npbB1 TRP 34 HB2 -0.04 -0.06 0.23 -0.04 3.23 3.32 1npbB1 TRP 34 HB3 -0.07 0.12 -0.04 -0.04 3.23 3.21 1npbB1 TRP 34 HD1 -0.03 0.02 0.03 -0.04 7.22 7.20 1npbB1 TRP 34 HE1 -0.02 0.09 -0.13 -0.04 10.20 10.11 1npbB1 TRP 34 HE3 -0.27 -0.08 -0.42 -0.04 7.59 6.78 1npbB1 TRP 34 HZ2 -0.04 0.06 -0.13 -0.04 7.44 7.29 1npbB1 TRP 34 HZ3 -1.40 -0.00 -0.38 -0.04 7.13 5.31 1npbB1 TRP 34 HH2 -0.38 0.06 -0.16 -0.04 7.19 6.67 1npbB1 ASN 35 H 0.24 0.17 0.17 -0.55 8.53 8.56 1npbB1 ASN 35 HA -0.08 0.11 0.40 -0.75 4.76 4.43 1npbB1 ASN 35 HB2 0.11 -0.03 0.15 -0.04 2.88 3.07 1npbB1 ASN 35 HB3 -0.03 0.04 0.02 -0.04 2.79 2.78 1npbB1 ASN 35 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 1npbB1 ASN 35 HD22 0.04 0.01 0.04 -0.04 7.74 7.78 1npbB1 THR 36 H -0.66 0.00 -0.22 -0.55 8.28 6.86 1npbB1 THR 36 HA -0.27 0.24 1.00 -0.75 4.39 4.61 1npbB1 THR 36 HB 0.07 0.04 0.22 -0.04 4.32 4.61 1npbB1 THR 36 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.02 1npbB1 GLY 37 H -1.57 0.23 -0.07 -0.55 8.43 6.47 1npbB1 GLY 37 HA2 -0.70 0.16 0.37 -0.51 4.01 3.33 1npbB1 GLY 37 HA3 -1.87 0.06 0.57 -0.51 4.01 2.26 1npbB1 ALA 38 H -0.49 0.59 0.39 -0.55 8.40 8.35 1npbB1 ALA 38 HA -0.17 0.13 0.81 -0.75 4.34 4.36 1npbB1 ALA 38 HB3 -0.10 0.01 0.04 -0.04 1.41 1.32 1npbB1 TYR 39 H 0.19 0.63 0.33 -0.55 8.29 8.90 1npbB1 TYR 39 HA 0.30 0.28 1.16 -0.75 4.56 5.54 1npbB1 TYR 39 HB2 0.15 -0.11 0.19 -0.04 3.06 3.25 1npbB1 TYR 39 HB3 0.04 0.09 0.03 -0.04 2.98 3.10 1npbB1 TYR 39 HD2 0.29 0.07 -0.01 -0.04 7.15 7.45 1npbB1 TYR 39 HE2 0.15 -0.00 -0.10 -0.04 6.85 6.85 1npbB1 LEU 40 H 0.35 0.86 0.44 -0.55 8.37 9.47 1npbB1 LEU 40 HA 0.29 0.23 1.13 -0.75 4.35 5.25 1npbB1 LEU 40 HB2 0.15 -0.06 -0.05 -0.04 1.64 1.64 1npbB1 LEU 40 HB3 0.21 0.11 -0.06 -0.04 1.64 1.87 1npbB1 LEU 40 HG 0.13 0.01 -0.27 -0.04 1.64 1.47 1npbB1 LEU 40 HD13 0.06 -0.04 -0.28 -0.04 0.93 0.63 1npbB1 LEU 40 HD23 0.23 0.02 -0.31 -0.04 0.89 0.79 1npbB1 THR 41 H 0.29 0.63 0.32 -0.55 8.28 8.97 1npbB1 THR 41 HA 0.21 0.43 1.01 -0.75 4.39 5.29 1npbB1 THR 41 HB 0.16 0.16 -0.12 -0.04 4.32 4.48 1npbB1 THR 41 HG23 -0.08 -0.02 -0.21 -0.04 1.22 0.87 1npbB1 CYS 42 H 0.20 0.64 0.06 -0.55 8.50 8.85 1npbB1 CYS 42 HA 0.20 0.12 0.77 -0.75 4.58 4.92 1npbB1 CYS 42 HB2 0.30 0.04 -0.09 -0.04 2.97 3.19 1npbB1 CYS 42 HB3 0.33 -0.04 0.12 -0.04 2.97 3.34 1npbB1 GLY 43 H 0.14 0.18 0.07 -0.55 8.43 8.27 1npbB1 GLY 43 HA2 0.10 0.06 0.33 -0.51 4.01 3.99 1npbB1 GLY 43 HA3 0.11 -0.01 0.64 -0.51 4.01 4.24 1npbB1 ASP 44 H 0.09 0.07 0.20 -0.55 8.40 8.22 1npbB1 ASP 44 HA 0.07 0.11 0.56 -0.75 4.63 4.61 1npbB1 ASP 44 HB2 0.07 -0.04 0.15 -0.04 2.71 2.85 1npbB1 ASP 44 HB3 0.06 0.05 -0.00 -0.04 2.70 2.77 1npbB1 LEU 45 H 0.13 0.32 -0.04 -0.55 8.37 8.24 1npbB1 LEU 45 HA 0.14 0.07 0.33 -0.75 4.35 4.13 1npbB1 LEU 45 HB2 0.11 -0.05 0.11 -0.04 1.64 1.77 1npbB1 LEU 45 HB3 0.19 -0.01 0.09 -0.04 1.64 1.87 1npbB1 LEU 45 HG 0.12 0.11 -0.40 -0.04 1.64 1.43 1npbB1 LEU 45 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.80 1npbB1 LEU 45 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.80 1npbB1 TRP 46 H 0.29 0.23 0.21 -0.55 7.97 8.16 1npbB1 TRP 46 HA -0.01 0.26 0.87 -0.75 4.62 4.99 1npbB1 TRP 46 HB2 -0.08 0.03 0.16 -0.04 3.23 3.31 1npbB1 TRP 46 HB3 0.01 0.19 0.37 -0.04 3.23 3.75 1npbB1 TRP 46 HD1 -0.06 0.17 -0.15 -0.04 7.22 7.13 1npbB1 TRP 46 HE1 -0.81 -0.05 -0.11 -0.04 10.20 9.19 1npbB1 TRP 46 HE3 -0.06 0.14 0.03 -0.04 7.59 7.67 1npbB1 TRP 46 HZ2 -0.86 -0.03 -0.08 -0.04 7.44 6.43 1npbB1 TRP 46 HZ3 -0.09 -0.01 -0.04 -0.04 7.13 6.94 1npbB1 TRP 46 HH2 -0.31 -0.02 -0.06 -0.04 7.19 6.77 1npbB1 VAL 47 H 0.35 0.92 0.35 -0.55 8.24 9.32 1npbB1 VAL 47 HA -0.03 0.15 0.93 -0.75 4.13 4.42 1npbB1 VAL 47 HB 0.09 -0.04 0.00 -0.04 2.12 2.13 1npbB1 VAL 47 HG13 -0.36 -0.01 -0.23 -0.04 0.97 0.33 1npbB1 VAL 47 HG23 0.15 0.01 -0.26 -0.04 0.95 0.81 1npbB1 CYS 48 H -0.10 0.76 0.33 -0.55 8.50 8.93 1npbB1 CYS 48 HA 0.34 0.30 1.16 -0.75 4.58 5.63 1npbB1 CYS 48 HB2 0.17 -0.01 -0.04 -0.04 2.97 3.05 1npbB1 CYS 48 HB3 -0.02 -0.06 0.07 -0.04 2.97 2.92 1npbB1 LEU 49 H -0.04 0.54 0.27 -0.55 8.37 8.60 1npbB1 LEU 49 HA -0.20 0.23 0.93 -0.75 4.35 4.56 1npbB1 LEU 49 HB2 -0.15 -0.08 0.09 -0.04 1.64 1.46 1npbB1 LEU 49 HB3 -0.14 -0.03 -0.05 -0.04 1.64 1.37 1npbB1 LEU 49 HG -0.23 0.03 -0.17 -0.04 1.64 1.23 1npbB1 LEU 49 HD13 -0.02 -0.02 -0.22 -0.04 0.93 0.62 1npbB1 LEU 49 HD23 -0.81 0.02 -0.15 -0.04 0.89 -0.09 1npbB1 SER 50 H -0.10 0.76 0.21 -0.55 8.46 8.78 1npbB1 SER 50 HA -0.14 0.20 1.06 -0.75 4.49 4.86 1npbB1 SER 50 HB2 0.02 -0.04 -0.19 -0.04 3.95 3.70 1npbB1 SER 50 HB3 -0.03 -0.03 -0.06 -0.04 3.93 3.77 1npbB1 TYR 51 H -0.05 0.64 0.23 -0.55 8.29 8.56 1npbB1 TYR 51 HA -0.07 0.09 0.38 -0.75 4.56 4.20 1npbB1 TYR 51 HB2 -0.14 -0.09 0.05 -0.04 3.06 2.84 1npbB1 TYR 51 HB3 -0.11 0.01 0.23 -0.04 2.98 3.06 1npbB1 TYR 51 HD2 -0.04 -0.08 -0.14 -0.04 7.15 6.85 1npbB1 TYR 51 HE2 -0.01 0.12 0.02 -0.04 6.85 6.94 1npbB1 ASP 52 H -0.53 0.69 0.35 -0.55 8.40 8.36 1npbB1 ASP 52 HA -0.33 0.13 0.91 -0.75 4.63 4.59 1npbB1 ASP 52 HB2 -0.13 0.09 -0.05 -0.04 2.71 2.58 1npbB1 ASP 52 HB3 -0.17 -0.03 0.15 -0.04 2.70 2.60 1npbB1 GLU 53 H -0.37 0.19 0.10 -0.55 8.60 7.98 1npbB1 GLU 53 HA -0.20 0.10 0.46 -0.75 4.29 3.90 1npbB1 GLU 53 HB2 -0.04 -0.01 0.16 -0.04 2.09 2.16 1npbB1 GLU 53 HB3 -0.06 0.00 0.01 -0.04 1.99 1.90 1npbB1 GLU 53 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 1npbB1 GLU 53 HG3 0.09 0.01 0.08 -0.04 2.34 2.48 1npbB1 ALA 54 H -0.14 -0.02 -0.36 -0.55 8.40 7.33 1npbB1 ALA 54 HA -0.05 0.16 0.53 -0.75 4.34 4.23 1npbB1 ALA 54 HB3 -0.05 -0.01 0.03 -0.04 1.41 1.34 1npbB1 ARG 55 H -0.15 0.48 -0.32 -0.55 8.46 7.91 1npbB1 ARG 55 HA -0.07 0.07 0.53 -0.75 4.34 4.11 1npbB1 ARG 55 HB2 -0.09 -0.11 -0.09 -0.04 1.90 1.57 1npbB1 ARG 55 HB3 -0.10 0.03 -0.21 -0.04 1.80 1.48 1npbB1 ARG 55 HG2 -0.02 -0.11 -0.37 -0.04 1.67 1.13 1npbB1 ARG 55 HG3 -0.06 0.09 -0.37 -0.04 1.67 1.29 1npbB1 ARG 55 HD2 -0.09 -0.02 0.05 -0.04 3.22 3.11 1npbB1 ARG 55 HD3 -0.06 -0.09 -0.06 -0.04 3.22 2.96 1npbB1 GLN 56 H -0.05 0.20 0.18 -0.55 8.47 8.25 1npbB1 GLN 56 HA 0.01 0.12 0.74 -0.75 4.36 4.48 1npbB1 GLN 56 HB2 -0.02 0.02 -0.02 -0.04 2.15 2.10 1npbB1 GLN 56 HB3 0.03 -0.00 0.11 -0.04 2.02 2.11 1npbB1 GLN 56 HG2 0.00 0.02 -0.06 -0.04 2.40 2.33 1npbB1 GLN 56 HG3 -0.02 0.08 -0.22 -0.04 2.39 2.19 1npbB1 GLN 56 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 1npbB1 GLN 56 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1npbB1 TYR 57 H 0.13 0.08 0.12 -0.55 8.29 8.07 1npbB1 TYR 57 HA -0.06 0.16 0.69 -0.75 4.56 4.60 1npbB1 TYR 57 HB2 -0.02 -0.02 0.12 -0.04 3.06 3.10 1npbB1 TYR 57 HB3 -0.03 -0.02 0.07 -0.04 2.98 2.95 1npbB1 TYR 57 HD2 -0.03 0.08 -0.22 -0.04 7.15 6.94 1npbB1 TYR 57 HE2 -0.03 -0.02 -0.22 -0.04 6.85 6.55 1npbB1 VAL 58 H -0.60 0.56 0.21 -0.55 8.24 7.87 1npbB1 VAL 58 HA -0.08 0.15 0.88 -0.75 4.13 4.32 1npbB1 VAL 58 HB -0.32 0.02 0.19 -0.04 2.12 1.96 1npbB1 VAL 58 HG13 -0.14 0.01 -0.09 -0.04 0.97 0.70 1npbB1 VAL 58 HG23 -0.16 0.03 -0.06 -0.04 0.95 0.72 1npbB1 PRO 59 HA 0.16 0.14 0.34 -0.51 4.44 4.57 1npbB1 PRO 59 HB2 0.06 -0.08 0.05 -0.04 2.28 2.27 1npbB1 PRO 59 HB3 0.13 0.07 0.08 -0.04 2.02 2.26 1npbB1 PRO 59 HG2 0.01 -0.05 0.07 -0.04 2.03 2.02 1npbB1 PRO 59 HG3 0.05 0.08 0.07 -0.04 2.03 2.18 1npbB1 PRO 59 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 1npbB1 PRO 59 HD3 0.08 0.29 0.16 -0.04 3.65 4.14 1npbB1 PRO 60 HA -0.15 0.16 0.37 -0.51 4.44 4.31 1npbB1 PRO 60 HB2 0.09 0.10 0.02 -0.04 2.28 2.45 1npbB1 PRO 60 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1npbB1 PRO 60 HG2 0.08 0.02 0.03 -0.04 2.03 2.12 1npbB1 PRO 60 HG3 0.13 0.06 0.02 -0.04 2.03 2.20 1npbB1 PRO 60 HD2 0.10 0.05 0.20 -0.04 3.68 3.98 1npbB1 PRO 60 HD3 0.10 0.15 0.19 -0.04 3.65 4.05 1npbB1 GLN 61 H 0.02 0.01 -0.36 -0.55 8.47 7.59 1npbB1 GLN 61 HA 0.02 0.16 0.56 -0.75 4.36 4.35 1npbB1 GLN 61 HB2 0.01 -0.04 -0.04 -0.04 2.15 2.05 1npbB1 GLN 61 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 1npbB1 GLN 61 HG2 0.02 -0.01 0.00 -0.04 2.40 2.37 1npbB1 GLN 61 HG3 0.03 0.05 -0.02 -0.04 2.39 2.42 1npbB1 GLN 61 HE21 0.06 0.00 0.00 -0.04 6.97 6.99 1npbB1 GLN 61 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 1npbB1 GLU 62 H -0.03 0.31 -0.25 -0.55 8.60 8.08 1npbB1 GLU 62 HA -0.02 0.11 0.74 -0.75 4.29 4.37 1npbB1 GLU 62 HB2 -0.05 0.10 0.09 -0.04 2.09 2.19 1npbB1 GLU 62 HB3 -0.04 -0.05 -0.00 -0.04 1.99 1.86 1npbB1 GLU 62 HG2 -0.01 -0.09 -0.05 -0.04 2.34 2.16 1npbB1 GLU 62 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.31 1npbB1 SER 63 H -0.10 0.23 -0.01 -0.55 8.46 8.04 1npbB1 SER 63 HA -0.09 -0.03 0.42 -0.75 4.49 4.04 1npbB1 SER 63 HB2 -0.17 -0.08 0.09 -0.04 3.95 3.75 1npbB1 SER 63 HB3 -0.17 -0.02 0.04 -0.04 3.93 3.74 1npbB1 ASP 64 H -0.08 -0.02 0.13 -0.55 8.40 7.88 1npbB1 ASP 64 HA -0.00 0.24 0.54 -0.75 4.63 4.66 1npbB1 ASP 64 HB2 0.02 -0.13 0.21 -0.04 2.71 2.77 1npbB1 ASP 64 HB3 -0.01 0.09 0.10 -0.04 2.70 2.84 1npbB1 TYR 65 H 0.13 0.08 0.13 -0.55 8.29 8.08 1npbB1 TYR 65 HA -0.01 0.21 0.06 -0.75 4.56 4.06 1npbB1 TYR 65 HB2 0.04 0.01 0.07 -0.04 3.06 3.14 1npbB1 TYR 65 HB3 0.04 -0.04 0.05 -0.04 2.98 2.99 1npbB1 TYR 65 HD2 0.18 0.03 -0.05 -0.04 7.15 7.27 1npbB1 TYR 65 HE2 0.11 -0.01 -0.05 -0.04 6.85 6.86 1npbB1 THR 66 H -0.07 -0.06 -0.36 -0.55 8.28 7.25 1npbB1 THR 66 HA -0.21 -0.02 0.36 -0.75 4.39 3.77 1npbB1 THR 66 HB -0.16 0.01 0.06 -0.04 4.32 4.20 1npbB1 THR 66 HG23 -0.15 0.00 -0.09 -0.04 1.22 0.94 1npbB1 HIS 67 H -0.55 0.17 0.27 -0.55 8.41 7.76 1npbB1 HIS 67 HA -0.84 0.17 0.77 -0.75 4.63 3.97 1npbB1 HIS 67 HB2 -0.05 0.04 -0.12 -0.04 3.26 3.10 1npbB1 HIS 67 HB3 -0.48 0.16 -0.40 -0.04 3.20 2.43 1npbB1 HIS 67 HD2 0.13 -0.04 -0.52 -0.04 6.97 6.50 1npbB1 HIS 67 HE1 -0.34 -0.06 -0.07 -0.04 7.75 7.24 1npbB1 TYR 68 H 0.02 0.64 0.29 -0.55 8.29 8.69 1npbB1 TYR 68 HA -0.06 0.08 0.85 -0.75 4.56 4.68 1npbB1 TYR 68 HB2 0.38 -0.01 0.07 -0.04 3.06 3.46 1npbB1 TYR 68 HB3 0.01 -0.01 -0.02 -0.04 2.98 2.92 1npbB1 TYR 68 HD2 0.08 0.04 -0.15 -0.04 7.15 7.07 1npbB1 TYR 68 HE2 0.04 -0.04 -0.08 -0.04 6.85 6.73 1npbB1 ALA 69 H -0.04 0.17 0.18 -0.55 8.40 8.16 1npbB1 ALA 69 HA 0.27 0.35 0.93 -0.75 4.34 5.13 1npbB1 ALA 69 HB3 0.12 -0.00 -0.09 -0.04 1.41 1.40 1npbB1 PHE 70 H 0.41 0.64 0.41 -0.55 8.34 9.24 1npbB1 PHE 70 HA 0.18 0.08 0.87 -0.75 4.62 5.00 1npbB1 PHE 70 HB2 0.24 0.03 0.10 -0.04 3.15 3.49 1npbB1 PHE 70 HB3 0.20 0.04 0.01 -0.04 3.06 3.27 1npbB1 PHE 70 HD2 0.25 0.05 -0.05 -0.04 7.28 7.48 1npbB1 PHE 70 HE2 0.37 0.00 -0.12 -0.04 7.38 7.58 1npbB1 PHE 70 HZ 0.35 -0.03 -0.12 -0.04 7.32 7.47 1npbB1 THR 71 H 0.23 0.11 0.18 -0.55 8.28 8.26 1npbB1 THR 71 HA 0.17 0.37 0.60 -0.75 4.39 4.78 1npbB1 THR 71 HB 0.14 -0.03 0.15 -0.04 4.32 4.54 1npbB1 THR 71 HG23 0.08 -0.03 -0.09 -0.04 1.22 1.14 1npbB1 VAL 72 H 0.13 0.51 0.27 -0.55 8.24 8.60 1npbB1 VAL 72 HA 0.10 0.16 0.71 -0.75 4.13 4.35 1npbB1 VAL 72 HB 0.09 -0.02 -0.05 -0.04 2.12 2.09 1npbB1 VAL 72 HG13 0.12 0.04 -0.18 -0.04 0.97 0.90 1npbB1 VAL 72 HG23 0.26 -0.00 -0.25 -0.04 0.95 0.91 1npbB1 ALA 73 H 0.05 0.17 0.09 -0.55 8.40 8.17 1npbB1 ALA 73 HA 0.03 0.09 0.57 -0.75 4.34 4.27 1npbB1 ALA 73 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 1npbB1 GLU 74 H 0.01 0.16 0.20 -0.55 8.60 8.42 1npbB1 GLU 74 HA -0.00 0.11 0.36 -0.75 4.29 4.01 1npbB1 GLU 74 HB2 -0.02 0.00 0.21 -0.04 2.09 2.24 1npbB1 GLU 74 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 1npbB1 GLU 74 HG2 -0.06 -0.01 0.11 -0.04 2.34 2.34 1npbB1 GLU 74 HG3 -0.07 0.01 0.08 -0.04 2.34 2.32 1npbB1 GLU 75 H 0.02 0.10 -0.08 -0.55 8.60 8.08 1npbB1 GLU 75 HA 0.02 0.12 0.48 -0.75 4.29 4.16 1npbB1 GLU 75 HB2 0.00 0.07 -0.01 -0.04 2.09 2.11 1npbB1 GLU 75 HB3 0.01 0.05 0.12 -0.04 1.99 2.13 1npbB1 GLU 75 HG2 0.00 0.07 0.02 -0.04 2.34 2.40 1npbB1 GLU 75 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 1npbB1 ASP 76 H 0.04 0.36 -0.60 -0.55 8.40 7.65 1npbB1 ASP 76 HA -0.02 0.18 0.71 -0.75 4.63 4.75 1npbB1 ASP 76 HB2 0.03 0.01 0.06 -0.04 2.71 2.76 1npbB1 ASP 76 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 1npbB1 PHE 77 H 0.15 0.36 -0.15 -0.55 8.34 8.15 1npbB1 PHE 77 HA -0.08 0.05 0.24 -0.75 4.62 4.08 1npbB1 PHE 77 HB2 -0.04 0.03 0.01 -0.04 3.15 3.11 1npbB1 PHE 77 HB3 -0.04 0.05 0.14 -0.04 3.06 3.17 1npbB1 PHE 77 HD2 -0.03 -0.01 -0.19 -0.04 7.28 7.02 1npbB1 PHE 77 HE2 0.05 0.06 -0.25 -0.04 7.38 7.20 1npbB1 PHE 77 HZ 0.11 0.14 -0.42 -0.04 7.32 7.11 1npbB1 GLU 78 H 0.10 0.17 -0.09 -0.55 8.60 8.23 1npbB1 GLU 78 HA -0.23 0.05 0.47 -0.75 4.29 3.83 1npbB1 GLU 78 HB2 0.04 0.01 0.11 -0.04 2.09 2.20 1npbB1 GLU 78 HB3 -0.04 0.07 -0.01 -0.04 1.99 1.97 1npbB1 GLU 78 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1npbB1 GLU 78 HG3 -0.04 -0.00 0.02 -0.04 2.34 2.28 1npbB1 PRO 79 HA -0.13 0.04 0.34 -0.51 4.44 4.18 1npbB1 PRO 79 HB2 -0.09 0.08 0.00 -0.04 2.28 2.23 1npbB1 PRO 79 HB3 -0.08 0.02 0.08 -0.04 2.02 2.00 1npbB1 PRO 79 HG2 -0.04 0.13 0.12 -0.04 2.03 2.19 1npbB1 PRO 79 HG3 -0.05 0.00 0.06 -0.04 2.03 2.00 1npbB1 PRO 79 HD2 -0.06 0.03 -0.46 -0.04 3.68 3.15 1npbB1 PRO 79 HD3 -0.04 0.03 0.02 -0.04 3.65 3.62 1npbB1 LEU 80 H -0.22 0.48 -0.35 -0.55 8.37 7.73 1npbB1 LEU 80 HA -0.24 0.07 0.56 -0.75 4.35 3.98 1npbB1 LEU 80 HB2 -0.20 0.31 0.14 -0.04 1.64 1.85 1npbB1 LEU 80 HB3 -0.31 -0.03 -0.09 -0.04 1.64 1.16 1npbB1 LEU 80 HG -0.11 -0.04 -0.01 -0.04 1.64 1.44 1npbB1 LEU 80 HD13 -0.21 0.01 0.02 -0.04 0.93 0.71 1npbB1 LEU 80 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.69 1npbB1 SER 81 H -0.62 0.60 -0.02 -0.55 8.46 7.87 1npbB1 SER 81 HA -1.51 0.01 0.50 -0.75 4.49 2.74 1npbB1 SER 81 HB2 -0.62 0.15 0.27 -0.04 3.95 3.71 1npbB1 SER 81 HB3 -0.72 -0.05 -0.00 -0.04 3.93 3.12 1npbB1 GLN 82 H -0.34 0.67 -0.01 -0.55 8.47 8.25 1npbB1 GLN 82 HA -0.17 -0.01 0.35 -0.75 4.36 3.77 1npbB1 ARG 83 H -0.23 0.52 -0.18 -0.55 8.46 8.02 1npbB1 ARG 83 HA -0.13 -0.01 0.41 -0.75 4.34 3.86 1npbB1 ARG 83 HB2 -0.14 -0.04 0.11 -0.04 1.90 1.79 1npbB1 ARG 83 HB3 -0.20 0.07 0.21 -0.04 1.80 1.83 1npbB1 ARG 83 HG2 -0.20 0.03 -0.44 -0.04 1.67 1.03 1npbB1 ARG 83 HG3 -0.14 -0.07 -0.00 -0.04 1.67 1.42 1npbB1 ARG 83 HD2 -0.17 -0.05 0.02 -0.04 3.22 2.97 1npbB1 ARG 83 HD3 -0.19 0.18 0.02 -0.04 3.22 3.18 1npbB1 LEU 84 H -0.33 0.50 -0.29 -0.55 8.37 7.71 1npbB1 LEU 84 HA -0.19 0.03 0.46 -0.75 4.35 3.90 1npbB1 LEU 84 HB2 -0.51 0.21 0.23 -0.04 1.64 1.54 1npbB1 LEU 84 HB3 -0.14 -0.08 -0.06 -0.04 1.64 1.32 1npbB1 LEU 84 HG -0.54 -0.07 -0.04 -0.04 1.64 0.94 1npbB1 LEU 84 HD13 -0.38 0.00 -0.09 -0.04 0.93 0.42 1npbB1 LEU 84 HD23 -0.89 0.01 -0.10 -0.04 0.89 -0.13 1npbB1 GLU 85 H -0.15 0.64 -0.02 -0.55 8.60 8.51 1npbB1 GLU 85 HA 0.07 0.04 0.36 -0.75 4.29 4.00 1npbB1 GLU 85 HB2 -0.05 0.08 0.09 -0.04 2.09 2.17 1npbB1 GLU 85 HB3 0.02 -0.04 0.01 -0.04 1.99 1.95 1npbB1 GLU 85 HG2 0.19 -0.03 -0.03 -0.04 2.34 2.43 1npbB1 GLU 85 HG3 -0.06 0.23 -0.03 -0.04 2.34 2.44 1npbB1 GLN 86 H -0.07 0.49 -0.27 -0.55 8.47 8.07 1npbB1 GLN 86 HA -0.02 0.05 0.38 -0.75 4.36 4.02 1npbB1 GLN 86 HB2 -0.03 -0.06 0.10 -0.04 2.15 2.12 1npbB1 GLN 86 HB3 -0.05 -0.02 0.08 -0.04 2.02 2.00 1npbB1 GLN 86 HG2 -0.08 0.13 0.18 -0.04 2.40 2.59 1npbB1 GLN 86 HG3 -0.06 0.00 -0.08 -0.04 2.39 2.22 1npbB1 GLN 86 HE21 -0.04 -0.05 -0.02 -0.04 6.97 6.81 1npbB1 GLN 86 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 1npbB1 ALA 87 H -0.05 0.32 -0.39 -0.55 8.40 7.73 1npbB1 ALA 87 HA -0.01 0.04 0.57 -0.75 4.34 4.19 1npbB1 ALA 87 HB3 -0.03 0.01 0.14 -0.04 1.41 1.48 1npbB1 GLY 88 H 0.02 0.42 -0.59 -0.55 8.43 7.74 1npbB1 GLY 88 HA2 0.04 0.07 0.29 -0.51 4.01 3.90 1npbB1 GLY 88 HA3 0.04 -0.01 0.29 -0.51 4.01 3.82 1npbB1 VAL 89 H 0.09 0.27 -0.19 -0.55 8.24 7.86 1npbB1 VAL 89 HA 0.21 0.01 0.36 -0.75 4.13 3.96 1npbB1 VAL 89 HB 0.12 0.28 -0.05 -0.04 2.12 2.44 1npbB1 VAL 89 HG13 0.28 -0.03 -0.30 -0.04 0.97 0.88 1npbB1 VAL 89 HG23 0.31 0.01 -0.00 -0.04 0.95 1.23 1npbB1 THR 90 H 0.23 0.10 0.18 -0.55 8.28 8.25 1npbB1 THR 90 HA 0.13 0.19 0.84 -0.75 4.39 4.79 1npbB1 THR 90 HB 0.21 -0.10 0.15 -0.04 4.32 4.54 1npbB1 THR 90 HG23 0.15 0.00 -0.16 -0.04 1.22 1.18 1npbB1 ILE 91 H 0.10 0.18 0.15 -0.55 8.25 8.13 1npbB1 ILE 91 HA 0.02 0.30 0.90 -0.75 4.18 4.64 1npbB1 ILE 91 HB 0.02 -0.03 0.12 -0.04 1.89 1.96 1npbB1 ILE 91 HG12 0.06 0.06 -0.02 -0.04 1.49 1.55 1npbB1 ILE 91 HG13 0.02 -0.03 -0.01 -0.04 1.21 1.15 1npbB1 ILE 91 HG23 -0.14 -0.02 -0.06 -0.04 0.93 0.67 1npbB1 ILE 91 HD13 -0.11 -0.01 -0.25 -0.04 0.88 0.47 1npbB1 TRP 92 H -0.02 0.41 0.14 -0.55 7.97 7.96 1npbB1 TRP 92 HA -0.00 0.19 0.82 -0.75 4.62 4.87 1npbB1 TRP 92 HB2 -0.02 0.03 0.04 -0.04 3.23 3.24 1npbB1 TRP 92 HB3 0.00 -0.03 -0.14 -0.04 3.23 3.02 1npbB1 TRP 92 HD1 -0.00 -0.12 -0.46 -0.04 7.22 6.60 1npbB1 TRP 92 HE1 -0.03 0.54 0.10 -0.04 10.20 10.76 1npbB1 TRP 92 HE3 -0.06 0.01 -0.18 -0.04 7.59 7.32 1npbB1 TRP 92 HZ2 -0.28 -0.03 -0.28 -0.04 7.44 6.81 1npbB1 TRP 92 HZ3 0.07 -0.03 -0.11 -0.04 7.13 7.01 1npbB1 TRP 92 HH2 -0.94 0.01 -0.14 -0.04 7.19 6.09 1npbB1 LYS 93 H -0.41 0.23 0.09 -0.55 8.42 7.77 1npbB1 LYS 93 HA -0.26 0.10 0.55 -0.75 4.32 3.95 1npbB1 LYS 93 HB2 -1.10 0.10 -0.25 -0.04 1.87 0.57 1npbB1 LYS 93 HB3 -1.81 -0.09 -0.07 -0.04 1.79 -0.23 1npbB1 LYS 93 HG2 -0.79 0.21 -0.15 -0.04 1.46 0.70 1npbB1 LYS 93 HG3 -0.41 -0.02 0.07 -0.04 1.46 1.06 1npbB1 LYS 93 HD2 -0.25 0.02 -0.05 -0.04 1.69 1.37 1npbB1 LYS 93 HD3 -1.43 -0.03 -0.11 -0.04 1.68 0.07 1npbB1 LYS 93 HE2 -0.10 -0.02 -0.05 -0.04 2.99 2.77 1npbB1 LYS 93 HE3 -0.71 -0.07 -0.07 -0.04 2.99 2.10 1npbB1 GLN 94 H -0.16 0.15 0.08 -0.55 8.47 7.99 1npbB1 GLN 94 HA -0.03 0.10 0.86 -0.75 4.36 4.54 1npbB1 GLN 94 HB2 -0.05 -0.01 0.07 -0.04 2.15 2.12 1npbB1 GLN 94 HB3 -0.01 0.09 0.05 -0.04 2.02 2.11 1npbB1 GLN 94 HG2 -0.03 -0.01 -0.03 -0.04 2.40 2.29 1npbB1 GLN 94 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 1npbB1 GLN 94 HE21 0.04 -0.00 0.06 -0.04 6.97 7.03 1npbB1 GLN 94 HE22 0.03 0.01 0.12 -0.04 7.69 7.81 1npbB1 ASN 95 H 0.10 0.11 0.15 -0.55 8.53 8.35 1npbB1 ASN 95 HA 0.22 0.00 0.59 -0.75 4.76 4.82 1npbB1 ASN 95 HB2 0.23 0.28 0.25 -0.04 2.88 3.60 1npbB1 ASN 95 HB3 0.14 -0.06 0.18 -0.04 2.79 3.02 1npbB1 ASN 95 HD21 0.05 0.25 0.04 -0.04 7.03 7.34 1npbB1 ASN 95 HD22 0.09 -0.07 0.04 -0.04 7.74 7.75 1npbB1 LYS 96 H 0.08 -0.08 0.23 -0.55 8.42 8.09 1npbB1 LYS 96 HA 0.04 0.10 0.29 -0.75 4.32 4.00 1npbB1 SER 97 H 0.11 -0.10 0.16 -0.55 8.46 8.07 1npbB1 SER 97 HA 0.11 0.19 0.72 -0.75 4.49 4.75 1npbB1 SER 97 HB2 0.15 -0.04 0.11 -0.04 3.95 4.13 1npbB1 SER 97 HB3 0.09 0.02 0.06 -0.04 3.93 4.06 1npbB1 GLU 98 H 0.15 0.08 0.11 -0.55 8.60 8.39 1npbB1 GLU 98 HA 0.08 0.01 0.28 -0.75 4.29 3.91 1npbB1 GLU 98 HB2 0.09 0.04 0.09 -0.04 2.09 2.27 1npbB1 GLU 98 HB3 0.13 -0.03 0.13 -0.04 1.99 2.18 1npbB1 GLU 98 HG2 0.05 -0.04 -0.06 -0.04 2.34 2.25 1npbB1 GLU 98 HG3 0.06 0.01 -0.03 -0.04 2.34 2.33 1npbB1 GLY 99 H 0.03 0.03 0.11 -0.55 8.43 8.06 1npbB1 GLY 99 HA2 -0.09 -0.11 0.38 -0.51 4.01 3.68 1npbB1 GLY 99 HA3 -0.10 0.30 0.67 -0.51 4.01 4.37 1npbB1 ALA 100 H -0.30 0.03 0.15 -0.55 8.40 7.74 1npbB1 ALA 100 HA -0.34 0.08 0.64 -0.75 4.34 3.96 1npbB1 ALA 100 HB3 -1.50 -0.02 0.11 -0.04 1.41 -0.04 1npbB1 SER 101 H 0.03 0.24 0.25 -0.55 8.46 8.42 1npbB1 SER 101 HA 0.18 0.40 0.76 -0.75 4.49 5.08 1npbB1 SER 101 HB2 -0.02 -0.11 -0.03 -0.04 3.95 3.75 1npbB1 SER 101 HB3 -0.15 0.01 0.02 -0.04 3.93 3.77 1npbB1 PHE 102 H 0.15 0.66 0.27 -0.55 8.34 8.87 1npbB1 PHE 102 HA 0.02 0.11 0.82 -0.75 4.62 4.82 1npbB1 PHE 102 HB2 -0.05 0.00 -0.11 -0.04 3.15 2.95 1npbB1 PHE 102 HB3 -0.01 -0.06 0.12 -0.04 3.06 3.07 1npbB1 PHE 102 HD2 -0.09 -0.04 -0.08 -0.04 7.28 7.03 1npbB1 PHE 102 HE2 -0.31 0.01 -0.11 -0.04 7.38 6.93 1npbB1 PHE 102 HZ -0.10 0.03 -0.15 -0.04 7.32 7.06 1npbB1 TYR 103 H -0.41 0.24 0.16 -0.55 8.29 7.73 1npbB1 TYR 103 HA -0.13 0.29 0.91 -0.75 4.56 4.88 1npbB1 TYR 103 HB2 -0.97 -0.03 0.25 -0.04 3.06 2.27 1npbB1 TYR 103 HB3 -2.42 0.08 -0.02 -0.04 2.98 0.58 1npbB1 TYR 103 HD2 -0.60 0.11 -0.16 -0.04 7.15 6.45 1npbB1 TYR 103 HE2 -0.22 -0.02 -0.20 -0.04 6.85 6.36 1npbB1 PHE 104 H 0.23 0.58 0.27 -0.55 8.34 8.86 1npbB1 PHE 104 HA 0.19 0.34 1.03 -0.75 4.62 5.42 1npbB1 PHE 104 HB2 0.18 0.03 -0.01 -0.04 3.15 3.32 1npbB1 PHE 104 HB3 -0.09 -0.04 -0.32 -0.04 3.06 2.56 1npbB1 PHE 104 HD2 0.22 0.06 -0.21 -0.04 7.28 7.31 1npbB1 PHE 104 HE2 0.12 -0.03 -0.21 -0.04 7.38 7.22 1npbB1 PHE 104 HZ -0.05 0.00 -0.14 -0.04 7.32 7.09 1npbB1 LEU 105 H 0.33 0.35 0.28 -0.55 8.37 8.78 1npbB1 LEU 105 HA -0.03 0.26 0.89 -0.75 4.35 4.72 1npbB1 LEU 105 HB2 0.18 -0.06 0.15 -0.04 1.64 1.88 1npbB1 LEU 105 HB3 0.03 0.06 -0.02 -0.04 1.64 1.68 1npbB1 LEU 105 HG -0.12 0.04 -0.03 -0.04 1.64 1.49 1npbB1 LEU 105 HD13 -0.12 0.00 -0.22 -0.04 0.93 0.55 1npbB1 LEU 105 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.96 1npbB1 ASP 106 H -0.04 0.44 0.22 -0.55 8.40 8.47 1npbB1 ASP 106 HA -0.85 0.24 0.67 -0.75 4.63 3.93 1npbB1 ASP 106 HB2 -0.28 0.06 0.11 -0.04 2.71 2.56 1npbB1 ASP 106 HB3 0.13 0.13 0.11 -0.04 2.70 3.03 1npbB1 PRO 107 HA 0.03 0.19 0.36 -0.51 4.44 4.51 1npbB1 PRO 107 HB2 0.02 -0.08 -0.05 -0.04 2.28 2.13 1npbB1 PRO 107 HB3 0.02 0.07 0.08 -0.04 2.02 2.14 1npbB1 PRO 107 HG2 -0.06 0.04 -0.03 -0.04 2.03 1.95 1npbB1 PRO 107 HG3 -0.35 0.13 0.06 -0.04 2.03 1.82 1npbB1 PRO 107 HD2 -0.19 0.05 0.16 -0.04 3.68 3.65 1npbB1 PRO 107 HD3 -2.05 0.18 0.21 -0.04 3.65 1.95 1npbB1 ASP 108 H -0.02 -0.04 -0.51 -0.55 8.40 7.28 1npbB1 ASP 108 HA 0.02 0.21 0.82 -0.75 4.63 4.92 1npbB1 ASP 108 HB2 0.05 -0.03 0.01 -0.04 2.71 2.69 1npbB1 ASP 108 HB3 -0.16 0.16 0.07 -0.04 2.70 2.72 1npbB1 GLY 109 H -0.25 0.44 -0.14 -0.55 8.43 7.93 1npbB1 GLY 109 HA2 -0.41 0.05 0.27 -0.51 4.01 3.41 1npbB1 GLY 109 HA3 -0.80 0.30 0.69 -0.51 4.01 3.69 1npbB1 HIS 110 H -0.07 -0.13 -0.08 -0.55 8.41 7.58 1npbB1 HIS 110 HA -0.08 0.15 0.51 -0.75 4.63 4.45 1npbB1 HIS 110 HB2 0.19 -0.14 0.08 -0.04 3.26 3.36 1npbB1 HIS 110 HB3 0.33 0.10 -0.05 -0.04 3.20 3.54 1npbB1 HIS 110 HD2 0.05 -0.17 -0.04 -0.04 6.97 6.76 1npbB1 HIS 110 HE1 -0.01 -0.06 0.06 -0.04 7.75 7.70 1npbB1 LYS 111 H -0.23 0.19 0.22 -0.55 8.42 8.04 1npbB1 LYS 111 HA -0.55 0.07 0.52 -0.75 4.32 3.61 1npbB1 LYS 111 HB2 -0.70 0.17 0.27 -0.04 1.87 1.57 1npbB1 LYS 111 HB3 -1.57 -0.02 -0.01 -0.04 1.79 0.15 1npbB1 LYS 111 HG2 -1.63 -0.07 -0.04 -0.04 1.46 -0.32 1npbB1 LYS 111 HG3 -0.70 0.05 0.05 -0.04 1.46 0.83 1npbB1 LYS 111 HD2 -0.65 0.14 -0.02 -0.04 1.69 1.12 1npbB1 LYS 111 HD3 -1.69 -0.06 -0.10 -0.04 1.68 -0.22 1npbB1 LYS 111 HE2 -0.69 -0.09 -0.05 -0.04 2.99 2.12 1npbB1 LYS 111 HE3 -0.52 -0.14 0.03 -0.04 2.99 2.32 1npbB1 LEU 112 H -0.02 0.64 0.50 -0.55 8.37 8.95 1npbB1 LEU 112 HA 0.28 0.21 1.08 -0.75 4.35 5.17 1npbB1 LEU 112 HB2 -1.38 0.05 0.01 -0.04 1.64 0.28 1npbB1 LEU 112 HB3 -0.17 -0.04 0.09 -0.04 1.64 1.48 1npbB1 LEU 112 HG -0.10 0.08 -0.06 -0.04 1.64 1.52 1npbB1 LEU 112 HD13 -0.37 -0.02 -0.14 -0.04 0.93 0.35 1npbB1 LEU 112 HD23 0.63 -0.01 -0.28 -0.04 0.89 1.19 1npbB1 GLU 113 H 0.38 0.48 0.38 -0.55 8.60 9.30 1npbB1 GLU 113 HA 0.17 0.29 0.91 -0.75 4.29 4.91 1npbB1 GLU 113 HB2 0.13 0.06 -0.23 -0.04 2.09 2.00 1npbB1 GLU 113 HB3 0.29 -0.07 -0.17 -0.04 1.99 1.99 1npbB1 GLU 113 HG2 0.06 -0.02 -0.53 -0.04 2.34 1.81 1npbB1 GLU 113 HG3 -0.66 -0.04 -0.17 -0.04 2.34 1.44 1npbB1 LEU 114 H 0.42 0.70 0.37 -0.55 8.37 9.31 1npbB1 LEU 114 HA 0.39 0.22 0.95 -0.75 4.35 5.15 1npbB1 LEU 114 HB2 0.33 -0.09 0.09 -0.04 1.64 1.93 1npbB1 LEU 114 HB3 0.25 -0.01 0.00 -0.04 1.64 1.85 1npbB1 LEU 114 HG 0.43 0.02 -0.04 -0.04 1.64 2.01 1npbB1 LEU 114 HD13 -0.31 0.00 -0.13 -0.04 0.93 0.45 1npbB1 LEU 114 HD23 0.22 0.02 -0.09 -0.04 0.89 1.00 1npbB1 HIS 115 H 0.29 0.61 0.28 -0.55 8.41 9.04 1npbB1 HIS 115 HA 0.07 0.38 0.96 -0.75 4.63 5.29 1npbB1 HIS 115 HB2 0.08 -0.03 -0.34 -0.04 3.26 2.93 1npbB1 HIS 115 HB3 0.10 -0.07 -0.16 -0.04 3.20 3.03 1npbB1 HIS 115 HD2 0.06 0.04 -0.26 -0.04 6.97 6.77 1npbB1 HIS 115 HE1 0.03 0.56 0.08 -0.04 7.75 8.38 1npbB1 VAL 116 H -0.50 0.62 0.25 -0.55 8.24 8.07 1npbB1 VAL 116 HA -0.10 0.17 0.95 -0.75 4.13 4.40 1npbB1 VAL 116 HB -0.34 -0.06 0.25 -0.04 2.12 1.93 1npbB1 VAL 116 HG13 -0.11 -0.03 -0.04 -0.04 0.97 0.74 1npbB1 VAL 116 HG23 -0.12 0.07 -0.10 -0.04 0.95 0.76 1npbB1 GLY 117 H -0.07 0.10 0.03 -0.55 8.43 7.94 1npbB1 GLY 117 HA2 -0.03 -0.12 0.38 -0.51 4.01 3.73 1npbB1 GLY 117 HA3 -0.09 0.30 0.92 -0.51 4.01 4.63 1npbB1 SER 118 H 0.04 0.05 0.14 -0.55 8.46 8.15 1npbB1 SER 118 HA 0.09 0.21 0.56 -0.75 4.49 4.59 1npbB1 SER 118 HB2 0.05 -0.03 0.22 -0.04 3.95 4.15 1npbB1 SER 118 HB3 0.04 0.12 0.16 -0.04 3.93 4.21 1npbB1 LEU 119 H 0.07 0.21 0.16 -0.55 8.37 8.26 1npbB1 LEU 119 HA 0.08 0.17 0.66 -0.75 4.35 4.50 1npbB1 LEU 119 HB2 0.05 0.09 0.14 -0.04 1.64 1.88 1npbB1 LEU 119 HB3 0.05 -0.02 0.13 -0.04 1.64 1.75 1npbB1 LEU 119 HG 0.06 -0.04 -0.21 -0.04 1.64 1.41 1npbB1 LEU 119 HD13 0.06 0.01 0.04 -0.04 0.93 0.99 1npbB1 LEU 119 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 1npbB1 ALA 120 H 0.05 0.10 -0.05 -0.55 8.40 7.95 1npbB1 ALA 120 HA 0.05 0.12 0.36 -0.75 4.34 4.12 1npbB1 ALA 120 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1npbB1 ALA 121 H 0.05 0.01 -0.44 -0.55 8.40 7.47 1npbB1 ALA 121 HA 0.03 0.08 0.28 -0.75 4.34 3.97 1npbB1 ALA 121 HB3 0.03 0.04 0.04 -0.04 1.41 1.49 1npbB1 ARG 122 H 0.08 0.33 -0.25 -0.55 8.46 8.07 1npbB1 ARG 122 HA 0.08 0.04 0.45 -0.75 4.34 4.16 1npbB1 ARG 122 HB2 0.12 0.09 0.08 -0.04 1.90 2.16 1npbB1 ARG 122 HB3 0.09 0.02 0.17 -0.04 1.80 2.04 1npbB1 ARG 122 HG2 0.11 0.01 -0.01 -0.04 1.67 1.74 1npbB1 ARG 122 HG3 0.09 -0.01 -0.16 -0.04 1.67 1.55 1npbB1 ARG 122 HD2 0.22 0.01 0.01 -0.04 3.22 3.43 1npbB1 ARG 122 HD3 0.10 -0.06 0.10 -0.04 3.22 3.32 1npbB1 LEU 123 H 0.07 0.64 -0.13 -0.55 8.37 8.41 1npbB1 LEU 123 HA 0.17 0.04 0.41 -0.75 4.35 4.21 1npbB1 LEU 123 HB2 0.08 0.07 0.13 -0.04 1.64 1.88 1npbB1 LEU 123 HB3 0.18 -0.02 0.02 -0.04 1.64 1.78 1npbB1 LEU 123 HG 0.08 0.17 0.01 -0.04 1.64 1.87 1npbB1 LEU 123 HD13 0.09 -0.03 -0.05 -0.04 0.93 0.90 1npbB1 LEU 123 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.92 1npbB1 ALA 124 H 0.04 0.52 -0.14 -0.55 8.40 8.27 1npbB1 ALA 124 HA -0.03 0.02 0.39 -0.75 4.34 3.97 1npbB1 ALA 124 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1npbB1 ALA 125 H 0.02 0.54 -0.13 -0.55 8.40 8.28 1npbB1 ALA 125 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 1npbB1 ALA 125 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1npbB1 CYS 126 H 0.01 0.60 -0.13 -0.55 8.50 8.43 1npbB1 CYS 126 HA -0.14 0.23 0.33 -0.75 4.58 4.24 1npbB1 CYS 126 HB2 0.14 0.06 0.09 -0.04 2.97 3.22 1npbB1 CYS 126 HB3 -0.09 -0.11 0.03 -0.04 2.97 2.76 1npbB1 ARG 127 H 0.02 0.42 -0.38 -0.55 8.46 7.96 1npbB1 ARG 127 HA -0.12 0.01 0.46 -0.75 4.34 3.93 1npbB1 ARG 127 HB2 -0.11 0.16 0.12 -0.04 1.90 2.03 1npbB1 ARG 127 HB3 -0.18 -0.06 -0.02 -0.04 1.80 1.51 1npbB1 ARG 127 HG2 -0.48 0.09 -0.02 -0.04 1.67 1.23 1npbB1 ARG 127 HG3 -0.28 -0.09 -0.02 -0.04 1.67 1.24 1npbB1 ARG 127 HD2 -0.43 -0.01 0.01 -0.04 3.22 2.75 1npbB1 ARG 127 HD3 -1.20 0.02 0.00 -0.04 3.22 2.00 1npbB1 GLU 128 H -0.01 0.31 -0.33 -0.55 8.60 8.01 1npbB1 GLU 128 HA -0.02 0.07 0.66 -0.75 4.29 4.25 1npbB1 GLU 128 HB2 -0.01 0.06 0.14 -0.04 2.09 2.23 1npbB1 GLU 128 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.93 1npbB1 GLU 128 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 1npbB1 GLU 128 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1npbB1 LYS 129 H -0.01 0.49 0.05 -0.55 8.42 8.39 1npbB1 LYS 129 HA 0.01 0.20 0.73 -0.75 4.32 4.51 1npbB1 LYS 129 HB2 0.03 0.00 0.03 -0.04 1.87 1.90 1npbB1 LYS 129 HB3 0.02 -0.00 0.07 -0.04 1.79 1.83 1npbB1 LYS 129 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.39 1npbB1 LYS 129 HG3 0.00 0.10 0.11 -0.04 1.46 1.63 1npbB1 LYS 129 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 1npbB1 LYS 129 HD3 0.05 -0.05 -0.00 -0.04 1.68 1.63 1npbB1 LYS 129 HE2 0.01 0.06 0.02 -0.04 2.99 3.04 1npbB1 LYS 129 HE3 0.15 -0.02 -0.03 -0.04 2.99 3.05 1npbB1 PRO 130 HA -0.08 0.03 0.60 -0.51 4.44 4.48 1npbB1 PRO 130 HB2 0.05 -0.03 -0.03 -0.04 2.28 2.22 1npbB1 PRO 130 HB3 0.09 -0.02 0.08 -0.04 2.02 2.12 1npbB1 PRO 130 HG2 0.05 -0.05 0.02 -0.04 2.03 2.01 1npbB1 PRO 130 HG3 0.10 0.12 -0.01 -0.04 2.03 2.19 1npbB1 PRO 130 HD2 0.03 0.02 0.08 -0.04 3.68 3.76 1npbB1 PRO 130 HD3 0.03 0.24 -0.65 -0.04 3.65 3.23 1npbB1 TYR 131 H -0.26 0.05 0.16 -0.55 8.29 7.69 1npbB1 TYR 131 HA 0.00 0.10 0.61 -0.75 4.56 4.51 1npbB1 TYR 131 HB2 -0.04 -0.02 -0.01 -0.04 3.06 2.95 1npbB1 TYR 131 HB3 -0.02 -0.00 0.07 -0.04 2.98 2.99 1npbB1 TYR 131 HD2 -0.01 0.02 -0.00 -0.04 7.15 7.12 1npbB1 TYR 131 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.81 1npbB1 ALA 132 H 0.11 0.09 0.10 -0.55 8.40 8.16 1npbB1 ALA 132 HA 0.05 0.04 0.36 -0.75 4.34 4.03 1npbB1 ALA 132 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1npbB1 GLY 133 H 0.03 0.13 0.18 -0.55 8.43 8.22 1npbB1 GLY 133 HA2 0.01 0.01 0.29 -0.51 4.01 3.82 1npbB1 GLY 133 HA3 0.01 0.04 0.39 -0.51 4.01 3.94 1npbB1 MET 134 H 0.02 0.34 -0.14 -0.55 8.47 8.14 1npbB1 MET 134 HA -0.07 0.01 0.14 -0.75 4.52 3.84 1npbB1 MET 134 HB2 -0.04 0.08 0.03 -0.04 2.15 2.18 1npbB1 MET 134 HB3 -0.08 0.01 0.01 -0.04 2.03 1.93 1npbB1 MET 134 HG2 -0.90 -0.02 -0.24 -0.04 2.63 1.43 1npbB1 MET 134 HG3 -0.29 -0.02 -0.03 -0.04 2.56 2.18 1npbB1 MET 134 HE3 -0.30 -0.00 -0.05 -0.04 2.10 1.71 1npbB1 VAL 135 H -0.17 0.19 0.14 -0.55 8.24 7.85 1npbB1 VAL 135 HA 0.02 0.13 0.75 -0.75 4.13 4.27 1npbB1 VAL 135 HB -0.04 -0.04 0.09 -0.04 2.12 2.09 1npbB1 VAL 135 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1npbB1 VAL 135 HG23 0.01 0.05 -0.14 -0.04 0.95 0.82 1npbB1 PHE 136 H 0.27 0.22 0.04 -0.55 8.34 8.32 1npbB1 PHE 136 HA 0.00 0.07 0.75 -0.75 4.62 4.69 1npbB1 PHE 136 HB2 -0.00 0.09 0.05 -0.04 3.15 3.24 1npbB1 PHE 136 HB3 -0.00 -0.07 -0.02 -0.04 3.06 2.93 1npbB1 PHE 136 HD2 -0.01 -0.03 -0.04 -0.04 7.28 7.16 1npbB1 PHE 136 HE2 -0.04 0.05 -0.09 -0.04 7.38 7.27 1npbB1 PHE 136 HZ -0.08 0.10 -0.61 -0.04 7.32 6.69 1npbB1 THR 137 H 0.09 0.10 0.10 -0.55 8.28 8.02 1npbB1 THR 137 HA 0.05 0.12 0.10 -0.75 4.39 3.90 1npbB1 THR 137 HB 0.04 -0.05 0.07 -0.04 4.32 4.34 1npbB1 THR 137 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 1npbB1 SER 138 H 0.09 0.01 -0.09 -0.55 8.46 7.92 1npbB1 SER 138 HA 0.04 0.03 0.62 -0.75 4.49 4.42 1npbB1 ASP 139 H 0.03 0.17 0.14 -0.55 8.40 8.19 1npbB1 ASP 139 HA 0.04 0.22 0.30 -0.75 4.63 4.44