============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 3 0.900 8.604 38.930 12.362 -99.200 -91.000 PHE 6 1.000 -5.145 44.748 7.635 -99.200 -91.000 PHE 28 1.000 0.420 44.305 6.259 -99.200 -91.000 TYR 42 0.840 -0.502 45.216 -6.867 -99.200 -91.000 PHE 62 1.000 -6.662 49.813 -6.233 -99.200 -91.000 PHE 63 1.000 -9.110 54.391 -6.203 -99.200 -91.000 PHE 75 1.000 -11.038 50.324 -1.908 -99.200 -91.000 TYR 76 0.840 -12.081 57.372 -7.248 -99.200 -91.000 PHE 79 1.000 -6.963 57.492 -2.707 -99.200 -91.000 PHE 92 1.000 -12.946 50.175 2.916 -99.200 -91.000 TYR 94 0.840 -15.179 47.364 -2.026 -99.200 -91.000 PHE 96 1.000 -9.934 44.044 -3.297 -99.200 -91.000 TYR 98 0.840 -11.934 44.178 -14.176 -99.200 -91.000 HIS 108 0.900 -5.258 50.744 8.394 -99.200 -91.000 TYR 118 0.840 -2.788 60.251 -0.108 -99.200 -91.000 TRP 119 1.040 1.592 53.482 3.108 -99.200 -91.000 TRP6 119 1.020 2.994 52.089 1.805 -99.200 -91.000 PHE 121 1.000 -0.964 49.603 4.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1otiA1 MET 1 HA -0.06 -0.02 0.31 -0.75 4.52 3.99 1otiA1 MET 1 HB2 -0.07 -0.04 0.04 -0.04 2.15 2.04 1otiA1 MET 1 HB3 -0.11 -0.09 0.04 -0.04 2.03 1.83 1otiA1 MET 1 HG2 -0.30 0.09 -0.35 -0.04 2.63 2.03 1otiA1 MET 1 HG3 -0.14 0.29 0.03 -0.04 2.56 2.69 1otiA1 MET 1 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 1otiA1 GLU 2 H -0.09 0.27 0.07 -0.55 8.60 8.31 1otiA1 GLU 2 HA 0.03 0.02 0.37 -0.75 4.29 3.96 1otiA1 GLU 2 HB2 -0.12 -0.06 -0.12 -0.04 2.09 1.75 1otiA1 GLU 2 HB3 -0.04 -0.04 -0.08 -0.04 1.99 1.78 1otiA1 GLU 2 HG2 -0.06 -0.05 0.02 -0.04 2.34 2.21 1otiA1 GLU 2 HG3 -0.06 0.06 -0.05 -0.04 2.34 2.24 1otiA1 HIS 3 H 0.19 0.11 0.10 -0.55 8.41 8.26 1otiA1 HIS 3 HA -0.01 0.25 0.91 -0.75 4.63 5.03 1otiA1 HIS 3 HB2 -0.01 -0.03 0.20 -0.04 3.26 3.38 1otiA1 HIS 3 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.18 1otiA1 HIS 3 HD2 -0.00 -0.06 -0.03 -0.04 6.97 6.84 1otiA1 HIS 3 HE1 -0.01 0.06 0.00 -0.04 7.75 7.76 1otiA1 VAL 4 H -0.02 0.45 0.02 -0.55 8.24 8.13 1otiA1 VAL 4 HA 0.02 0.12 0.72 -0.75 4.13 4.23 1otiA1 VAL 4 HB 0.00 -0.02 -0.07 -0.04 2.12 1.99 1otiA1 VAL 4 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.76 1otiA1 VAL 4 HG23 -0.03 0.00 -0.34 -0.04 0.95 0.54 1otiA1 ALA 5 H 0.01 0.12 0.07 -0.55 8.40 8.05 1otiA1 ALA 5 HA 0.10 0.17 0.71 -0.75 4.34 4.57 1otiA1 ALA 5 HB3 0.00 0.03 -0.00 -0.04 1.41 1.40 1otiA1 PHE 6 H 0.02 0.17 0.12 -0.55 8.34 8.09 1otiA1 PHE 6 HA -1.09 -0.01 0.40 -0.75 4.62 3.17 1otiA1 PHE 6 HB2 -0.63 0.03 0.05 -0.04 3.15 2.56 1otiA1 PHE 6 HB3 -0.26 0.03 0.06 -0.04 3.06 2.84 1otiA1 PHE 6 HD2 -0.47 0.00 -0.25 -0.04 7.28 6.52 1otiA1 PHE 6 HE2 -0.07 -0.00 -0.40 -0.04 7.38 6.87 1otiA1 PHE 6 HZ -0.05 0.00 -0.48 -0.04 7.32 6.75 1otiA1 GLY 7 H -0.85 0.11 0.13 -0.55 8.43 7.27 1otiA1 GLY 7 HA2 -0.57 0.02 0.24 -0.51 4.01 3.19 1otiA1 GLY 7 HA3 -0.30 0.13 0.39 -0.51 4.01 3.71 1otiA1 SER 8 H -0.25 0.34 -0.21 -0.55 8.46 7.79 1otiA1 SER 8 HA -0.09 0.09 0.44 -0.75 4.49 4.18 1otiA1 SER 8 HB2 -0.13 -0.02 0.08 -0.04 3.95 3.83 1otiA1 SER 8 HB3 -0.07 -0.13 -0.03 -0.04 3.93 3.65 1otiA1 GLU 9 H -0.05 0.16 0.17 -0.55 8.60 8.34 1otiA1 GLU 9 HA -0.02 0.15 0.30 -0.75 4.29 3.97 1otiA1 GLU 9 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 1otiA1 GLU 9 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 1otiA1 GLU 9 HG2 -0.03 -0.01 0.12 -0.04 2.34 2.37 1otiA1 GLU 9 HG3 -0.02 0.02 0.05 -0.04 2.34 2.36 1otiA1 ASP 10 H -0.03 0.06 -0.32 -0.55 8.40 7.56 1otiA1 ASP 10 HA -0.00 0.31 0.94 -0.75 4.63 5.12 1otiA1 ASP 10 HB2 -0.01 -0.06 0.20 -0.04 2.71 2.80 1otiA1 ASP 10 HB3 -0.01 0.10 -0.01 -0.04 2.70 2.75 1otiA1 ILE 11 H -0.06 0.56 -0.32 -0.55 8.25 7.87 1otiA1 ILE 11 HA -0.12 0.02 0.20 -0.75 4.18 3.52 1otiA1 ILE 11 HB -0.21 0.06 0.07 -0.04 1.89 1.77 1otiA1 ILE 11 HG12 -0.59 -0.00 -0.20 -0.04 1.49 0.66 1otiA1 ILE 11 HG13 -0.29 -0.04 -0.02 -0.04 1.21 0.82 1otiA1 ILE 11 HG23 -0.13 0.04 -0.10 -0.04 0.93 0.70 1otiA1 ILE 11 HD13 -0.83 0.03 -0.08 -0.04 0.88 -0.04 1otiA1 GLU 12 H -0.01 0.21 -0.28 -0.55 8.60 7.97 1otiA1 GLU 12 HA -0.06 0.05 0.45 -0.75 4.29 3.98 1otiA1 GLU 12 HB2 0.23 -0.14 0.10 -0.04 2.09 2.24 1otiA1 GLU 12 HB3 0.13 0.09 0.01 -0.04 1.99 2.18 1otiA1 GLU 12 HG2 0.07 -0.01 -0.29 -0.04 2.34 2.06 1otiA1 GLU 12 HG3 0.10 0.12 -0.15 -0.04 2.34 2.37 1otiA1 ASN 13 H 0.00 0.33 -0.28 -0.55 8.53 8.04 1otiA1 ASN 13 HA 0.04 0.07 0.55 -0.75 4.76 4.67 1otiA1 ASN 13 HB2 -0.00 0.16 0.17 -0.04 2.88 3.17 1otiA1 ASN 13 HB3 0.01 0.01 -0.00 -0.04 2.79 2.77 1otiA1 ASN 13 HD21 0.02 0.03 0.01 -0.04 7.03 7.04 1otiA1 ASN 13 HD22 0.01 0.00 0.01 -0.04 7.74 7.73 1otiA1 THR 14 H -0.03 0.31 -0.11 -0.55 8.28 7.90 1otiA1 THR 14 HA -0.01 0.08 0.37 -0.75 4.39 4.07 1otiA1 THR 14 HB -0.08 0.06 0.06 -0.04 4.32 4.31 1otiA1 THR 14 HG23 -0.03 -0.00 -0.14 -0.04 1.22 1.01 1otiA1 LEU 15 H -0.10 0.52 -0.11 -0.55 8.37 8.12 1otiA1 LEU 15 HA -0.06 0.06 0.48 -0.75 4.35 4.07 1otiA1 LEU 15 HB2 -0.36 0.10 0.10 -0.04 1.64 1.44 1otiA1 LEU 15 HB3 -0.39 -0.02 -0.01 -0.04 1.64 1.17 1otiA1 LEU 15 HG -0.27 -0.01 -0.04 -0.04 1.64 1.28 1otiA1 LEU 15 HD13 -0.20 0.02 -0.12 -0.04 0.93 0.59 1otiA1 LEU 15 HD23 -0.82 -0.01 -0.10 -0.04 0.89 -0.07 1otiA1 ALA 16 H 0.06 0.32 -0.50 -0.55 8.40 7.74 1otiA1 ALA 16 HA 0.19 -0.01 0.40 -0.75 4.34 4.16 1otiA1 ALA 16 HB3 0.09 0.04 0.11 -0.04 1.41 1.61 1otiA1 LYS 17 H 0.04 0.31 -0.50 -0.55 8.42 7.72 1otiA1 LYS 17 HA 0.04 0.11 0.65 -0.75 4.32 4.37 1otiA1 LYS 17 HB2 0.01 0.10 0.00 -0.04 1.87 1.95 1otiA1 LYS 17 HB3 0.02 -0.08 0.12 -0.04 1.79 1.81 1otiA1 LYS 17 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.37 1otiA1 LYS 17 HG3 0.02 0.26 0.09 -0.04 1.46 1.78 1otiA1 LYS 17 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1otiA1 LYS 17 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 1otiA1 LYS 17 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.85 1otiA1 LYS 17 HE3 0.00 0.04 -0.06 -0.04 2.99 2.93 1otiA1 MET 18 H 0.06 0.42 -0.39 -0.55 8.47 8.02 1otiA1 MET 18 HA 0.03 0.07 0.81 -0.75 4.52 4.68 1otiA1 MET 18 HB2 0.05 0.10 0.08 -0.04 2.15 2.33 1otiA1 MET 18 HB3 0.02 -0.09 -0.07 -0.04 2.03 1.85 1otiA1 MET 18 HG2 -0.00 -0.01 -0.13 -0.04 2.63 2.44 1otiA1 MET 18 HG3 -0.01 0.23 -0.01 -0.04 2.56 2.73 1otiA1 MET 18 HE3 -0.05 -0.00 -0.17 -0.04 2.10 1.84 1otiA1 ASP 19 H 0.03 0.08 0.15 -0.55 8.40 8.12 1otiA1 ASP 19 HA 0.05 0.25 0.68 -0.75 4.63 4.86 1otiA1 ASP 19 HB2 0.03 -0.08 0.21 -0.04 2.71 2.83 1otiA1 ASP 19 HB3 0.03 0.15 0.11 -0.04 2.70 2.95 1otiA1 ASP 20 H 0.04 0.20 0.17 -0.55 8.40 8.27 1otiA1 ASP 20 HA 0.07 0.10 0.28 -0.75 4.63 4.33 1otiA1 ASP 20 HB2 0.04 0.04 -0.04 -0.04 2.71 2.72 1otiA1 ASP 20 HB3 0.05 0.07 0.11 -0.04 2.70 2.89 1otiA1 GLY 21 H 0.03 0.07 -0.07 -0.55 8.43 7.91 1otiA1 GLY 21 HA2 0.02 0.11 0.41 -0.51 4.01 4.04 1otiA1 GLY 21 HA3 0.01 0.08 0.29 -0.51 4.01 3.88 1otiA1 GLN 22 H 0.02 0.03 -0.33 -0.55 8.47 7.64 1otiA1 GLN 22 HA -0.01 0.12 0.35 -0.75 4.36 4.07 1otiA1 GLN 22 HB2 0.01 -0.04 0.07 -0.04 2.15 2.15 1otiA1 GLN 22 HB3 -0.01 0.04 -0.06 -0.04 2.02 1.95 1otiA1 GLN 22 HG2 0.00 0.06 0.00 -0.04 2.40 2.42 1otiA1 GLN 22 HG3 0.01 -0.07 0.01 -0.04 2.39 2.30 1otiA1 GLN 22 HE21 0.01 0.19 0.05 -0.04 6.97 7.18 1otiA1 GLN 22 HE22 0.02 -0.34 0.14 -0.04 7.69 7.47 1otiA1 LEU 23 H 0.02 0.46 -0.23 -0.55 8.37 8.08 1otiA1 LEU 23 HA -0.05 0.03 0.38 -0.75 4.35 3.96 1otiA1 LEU 23 HB2 0.08 0.13 0.08 -0.04 1.64 1.89 1otiA1 LEU 23 HB3 0.05 0.01 -0.02 -0.04 1.64 1.63 1otiA1 LEU 23 HG 0.07 -0.07 0.01 -0.04 1.64 1.60 1otiA1 LEU 23 HD13 0.03 0.02 -0.04 -0.04 0.93 0.90 1otiA1 LEU 23 HD23 0.27 -0.01 -0.13 -0.04 0.89 0.98 1otiA1 ASP 24 H 0.00 0.45 -0.40 -0.55 8.40 7.90 1otiA1 ASP 24 HA -0.02 -0.23 0.63 -0.75 4.63 4.25 1otiA1 ASP 24 HB2 0.00 0.30 0.19 -0.04 2.71 3.15 1otiA1 ASP 24 HB3 -0.00 -0.00 0.17 -0.04 2.70 2.83 1otiA1 GLY 25 H -0.05 0.53 -0.36 -0.55 8.43 8.01 1otiA1 GLY 25 HA2 -0.05 0.17 0.80 -0.51 4.01 4.41 1otiA1 GLY 25 HA3 -0.05 -0.06 0.40 -0.51 4.01 3.79 1otiA1 LEU 26 H -0.16 0.30 -0.22 -0.55 8.37 7.74 1otiA1 LEU 26 HA -0.28 0.09 0.51 -0.75 4.35 3.92 1otiA1 LEU 26 HB2 -0.43 0.11 0.16 -0.04 1.64 1.44 1otiA1 LEU 26 HB3 -1.10 -0.16 0.08 -0.04 1.64 0.43 1otiA1 LEU 26 HG -0.23 0.05 0.10 -0.04 1.64 1.52 1otiA1 LEU 26 HD13 -0.40 -0.02 -0.00 -0.04 0.93 0.46 1otiA1 LEU 26 HD23 -0.31 -0.00 -0.06 -0.04 0.89 0.47 1otiA1 ALA 27 H -0.28 0.16 0.22 -0.55 8.40 7.94 1otiA1 ALA 27 HA -0.08 0.17 0.49 -0.75 4.34 4.17 1otiA1 ALA 27 HB3 0.03 0.01 0.14 -0.04 1.41 1.54 1otiA1 PHE 28 H -0.67 0.08 -0.24 -0.55 8.34 6.96 1otiA1 PHE 28 HA 0.01 0.18 0.82 -0.75 4.62 4.87 1otiA1 PHE 28 HB2 0.17 0.17 0.06 -0.04 3.15 3.51 1otiA1 PHE 28 HB3 0.05 0.00 -0.09 -0.04 3.06 2.98 1otiA1 PHE 28 HD2 0.11 0.15 -0.17 -0.04 7.28 7.33 1otiA1 PHE 28 HE2 -0.29 0.13 -0.19 -0.04 7.38 6.99 1otiA1 PHE 28 HZ -0.43 -0.01 -0.21 -0.04 7.32 6.63 1otiA1 GLY 29 H 0.25 0.58 0.28 -0.55 8.43 8.99 1otiA1 GLY 29 HA2 0.05 -0.13 0.45 -0.51 4.01 3.87 1otiA1 GLY 29 HA3 0.13 0.05 0.28 -0.51 4.01 3.97 1otiA1 ALA 30 H 0.03 0.07 0.25 -0.55 8.40 8.20 1otiA1 ALA 30 HA 0.35 0.31 0.98 -0.75 4.34 5.23 1otiA1 ALA 30 HB3 0.26 0.01 -0.04 -0.04 1.41 1.60 1otiA1 ILE 31 H 0.09 0.72 0.35 -0.55 8.25 8.86 1otiA1 ILE 31 HA 0.03 0.25 0.95 -0.75 4.18 4.66 1otiA1 ILE 31 HB -0.20 -0.04 0.14 -0.04 1.89 1.75 1otiA1 ILE 31 HG12 -0.37 0.02 -0.03 -0.04 1.49 1.06 1otiA1 ILE 31 HG13 -0.15 -0.11 -0.34 -0.04 1.21 0.57 1otiA1 ILE 31 HG23 -0.16 0.02 -0.08 -0.04 0.93 0.67 1otiA1 ILE 31 HD13 -0.17 0.01 -0.11 -0.04 0.88 0.56 1otiA1 GLN 32 H -0.05 0.43 0.28 -0.55 8.47 8.58 1otiA1 GLN 32 HA -0.55 0.29 1.09 -0.75 4.36 4.44 1otiA1 GLN 32 HB2 -0.82 -0.00 -0.01 -0.04 2.15 1.28 1otiA1 GLN 32 HB3 -0.32 -0.14 0.14 -0.04 2.02 1.66 1otiA1 GLN 32 HG2 -0.54 0.04 -0.10 -0.04 2.40 1.76 1otiA1 GLN 32 HG3 -1.51 0.01 -0.05 -0.04 2.39 0.80 1otiA1 GLN 32 HE21 -0.26 0.05 -0.07 -0.04 6.97 6.64 1otiA1 GLN 32 HE22 -0.68 -0.08 -0.10 -0.04 7.69 6.79 1otiA1 LEU 33 H -0.19 0.85 0.40 -0.55 8.37 8.89 1otiA1 LEU 33 HA -0.06 0.30 1.02 -0.75 4.35 4.85 1otiA1 LEU 33 HB2 0.18 0.01 0.00 -0.04 1.64 1.79 1otiA1 LEU 33 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.60 1otiA1 LEU 33 HG -0.24 -0.03 -0.30 -0.04 1.64 1.03 1otiA1 LEU 33 HD13 -0.52 -0.01 -0.14 -0.04 0.93 0.22 1otiA1 LEU 33 HD23 -0.31 0.03 -0.26 -0.04 0.89 0.31 1otiA1 ASP 34 H 0.05 0.41 0.23 -0.55 8.40 8.55 1otiA1 ASP 34 HA 0.11 0.25 0.82 -0.75 4.63 5.06 1otiA1 ASP 34 HB2 0.08 0.05 0.24 -0.04 2.71 3.03 1otiA1 ASP 34 HB3 0.03 0.09 0.14 -0.04 2.70 2.91 1otiA1 GLY 35 H 0.21 0.25 0.13 -0.55 8.43 8.48 1otiA1 GLY 35 HA2 0.07 0.13 0.26 -0.51 4.01 3.96 1otiA1 GLY 35 HA3 0.14 0.12 0.29 -0.51 4.01 4.04 1otiA1 ASP 36 H 0.17 -0.02 -0.31 -0.55 8.40 7.70 1otiA1 ASP 36 HA 0.20 0.25 0.78 -0.75 4.63 5.10 1otiA1 ASP 36 HB2 0.10 -0.08 0.02 -0.04 2.71 2.71 1otiA1 ASP 36 HB3 0.11 0.01 0.07 -0.04 2.70 2.85 1otiA1 GLY 37 H 0.30 0.45 -0.33 -0.55 8.43 8.29 1otiA1 GLY 37 HA2 0.05 0.10 0.21 -0.51 4.01 3.86 1otiA1 GLY 37 HA3 0.26 0.06 0.56 -0.51 4.01 4.38 1otiA1 ASN 38 H 0.08 -0.03 -0.15 -0.55 8.53 7.88 1otiA1 ASN 38 HA -0.00 0.20 0.60 -0.75 4.76 4.80 1otiA1 ASN 38 HB2 0.03 -0.12 0.03 -0.04 2.88 2.77 1otiA1 ASN 38 HB3 0.00 0.19 -0.08 -0.04 2.79 2.86 1otiA1 ASN 38 HD21 0.04 0.06 -0.06 -0.04 7.03 7.04 1otiA1 ASN 38 HD22 0.04 -0.06 -0.02 -0.04 7.74 7.66 1otiA1 ILE 39 H -0.02 0.69 0.24 -0.55 8.25 8.61 1otiA1 ILE 39 HA -0.05 0.13 0.71 -0.75 4.18 4.21 1otiA1 ILE 39 HB -0.02 0.06 0.23 -0.04 1.89 2.13 1otiA1 ILE 39 HG12 -0.00 -0.03 -0.05 -0.04 1.49 1.37 1otiA1 ILE 39 HG13 0.00 0.00 0.06 -0.04 1.21 1.23 1otiA1 ILE 39 HG23 0.06 -0.00 -0.25 -0.04 0.93 0.70 1otiA1 ILE 39 HD13 0.06 0.01 -0.12 -0.04 0.88 0.79 1otiA1 LEU 40 H -0.06 0.76 0.49 -0.55 8.37 9.01 1otiA1 LEU 40 HA -0.03 0.13 0.74 -0.75 4.35 4.44 1otiA1 LEU 40 HB2 -0.14 -0.02 0.00 -0.04 1.64 1.44 1otiA1 LEU 40 HB3 -0.07 -0.01 0.01 -0.04 1.64 1.53 1otiA1 LEU 40 HG -0.07 0.04 -0.09 -0.04 1.64 1.48 1otiA1 LEU 40 HD13 -0.12 -0.01 -0.17 -0.04 0.93 0.59 1otiA1 LEU 40 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.63 1otiA1 GLN 41 H -0.03 0.34 0.35 -0.55 8.47 8.59 1otiA1 GLN 41 HA 0.06 0.21 0.73 -0.75 4.36 4.61 1otiA1 GLN 41 HB2 0.04 -0.12 -0.01 -0.04 2.15 2.03 1otiA1 GLN 41 HB3 0.13 0.00 -0.02 -0.04 2.02 2.09 1otiA1 GLN 41 HG2 0.04 0.14 -0.04 -0.04 2.40 2.50 1otiA1 GLN 41 HG3 -0.04 -0.07 -0.36 -0.04 2.39 1.87 1otiA1 GLN 41 HE21 0.22 0.12 -0.08 -0.04 6.97 7.19 1otiA1 GLN 41 HE22 -0.08 -0.07 -0.10 -0.04 7.69 7.40 1otiA1 TYR 42 H 0.16 0.27 0.03 -0.55 8.29 8.20 1otiA1 TYR 42 HA 0.06 0.17 0.87 -0.75 4.56 4.90 1otiA1 TYR 42 HB2 0.01 0.03 -0.36 -0.04 3.06 2.69 1otiA1 TYR 42 HB3 0.02 0.00 0.06 -0.04 2.98 3.02 1otiA1 TYR 42 HD2 0.02 -0.02 -0.13 -0.04 7.15 6.99 1otiA1 TYR 42 HE2 0.07 0.04 -0.17 -0.04 6.85 6.75 1otiA1 ASN 43 H -0.08 0.41 0.31 -0.55 8.53 8.62 1otiA1 ASN 43 HA 0.07 0.22 0.64 -0.75 4.76 4.93 1otiA1 ASN 43 HB2 0.00 0.01 0.00 -0.04 2.88 2.85 1otiA1 ASN 43 HB3 0.05 0.04 0.03 -0.04 2.79 2.86 1otiA1 ASN 43 HD21 -0.13 0.42 0.21 -0.04 7.03 7.49 1otiA1 ASN 43 HD22 -0.11 0.48 0.22 -0.04 7.74 8.29 1otiA1 ALA 44 H 0.02 0.22 0.24 -0.55 8.40 8.33 1otiA1 ALA 44 HA 0.07 0.08 0.40 -0.75 4.34 4.14 1otiA1 ALA 44 HB3 0.02 0.07 0.18 -0.04 1.41 1.64 1otiA1 ALA 45 H -0.02 0.16 -0.07 -0.55 8.40 7.92 1otiA1 ALA 45 HA 0.01 0.13 0.34 -0.75 4.34 4.06 1otiA1 ALA 45 HB3 -0.03 0.09 -0.23 -0.04 1.41 1.20 1otiA1 GLN 46 H -0.05 0.06 -0.31 -0.55 8.47 7.63 1otiA1 GLN 46 HA 0.02 0.06 0.48 -0.75 4.36 4.16 1otiA1 GLN 46 HB2 -0.20 -0.23 0.11 -0.04 2.15 1.79 1otiA1 GLN 46 HB3 -0.52 0.19 0.07 -0.04 2.02 1.72 1otiA1 GLN 46 HG2 -0.86 0.01 -0.12 -0.04 2.40 1.38 1otiA1 GLN 46 HG3 -0.26 0.04 -0.25 -0.04 2.39 1.88 1otiA1 GLN 46 HE21 0.36 0.02 -0.14 -0.04 6.97 7.17 1otiA1 GLN 46 HE22 0.14 0.03 -0.13 -0.04 7.69 7.69 1otiA1 GLY 47 H 0.08 0.39 -0.12 -0.55 8.43 8.23 1otiA1 GLY 47 HA2 0.25 -0.06 0.47 -0.51 4.01 4.16 1otiA1 GLY 47 HA3 0.18 0.13 0.35 -0.51 4.01 4.16 1otiA1 ASP 48 H 0.06 0.39 -0.31 -0.55 8.40 8.00 1otiA1 ASP 48 HA 0.05 0.04 0.45 -0.75 4.63 4.42 1otiA1 ASP 48 HB2 0.03 0.14 0.14 -0.04 2.71 2.99 1otiA1 ASP 48 HB3 0.03 -0.03 0.02 -0.04 2.70 2.69 1otiA1 ILE 49 H 0.08 0.30 -0.28 -0.55 8.25 7.79 1otiA1 ILE 49 HA 0.07 0.09 0.65 -0.75 4.18 4.24 1otiA1 ILE 49 HB 0.13 0.06 0.15 -0.04 1.89 2.20 1otiA1 ILE 49 HG12 0.06 -0.02 0.00 -0.04 1.49 1.49 1otiA1 ILE 49 HG13 0.06 0.16 0.05 -0.04 1.21 1.44 1otiA1 ILE 49 HG23 0.17 -0.02 -0.17 -0.04 0.93 0.87 1otiA1 ILE 49 HD13 0.09 -0.06 -0.07 -0.04 0.88 0.80 1otiA1 THR 50 H 0.13 0.33 -0.07 -0.55 8.28 8.12 1otiA1 THR 50 HA 0.13 0.25 0.68 -0.75 4.39 4.69 1otiA1 THR 50 HB 0.11 0.02 0.01 -0.04 4.32 4.42 1otiA1 THR 50 HG23 0.20 0.00 -0.10 -0.04 1.22 1.28 1otiA1 GLY 51 H 0.08 0.49 -0.08 -0.55 8.43 8.38 1otiA1 GLY 51 HA2 0.04 0.01 0.29 -0.51 4.01 3.85 1otiA1 GLY 51 HA3 0.03 0.09 0.53 -0.51 4.01 4.16 1otiA1 ARG 52 H 0.11 0.01 -0.29 -0.55 8.46 7.74 1otiA1 ARG 52 HA -0.01 0.15 0.73 -0.75 4.34 4.46 1otiA1 ARG 52 HB2 0.13 -0.07 -0.07 -0.04 1.90 1.85 1otiA1 ARG 52 HB3 -0.16 -0.02 -0.23 -0.04 1.80 1.35 1otiA1 ARG 52 HG2 -0.05 -0.04 -0.10 -0.04 1.67 1.45 1otiA1 ARG 52 HG3 -0.05 0.02 -0.05 -0.04 1.67 1.54 1otiA1 ARG 52 HD2 0.01 0.09 -0.43 -0.04 3.22 2.85 1otiA1 ARG 52 HD3 0.06 -0.08 -0.19 -0.04 3.22 2.97 1otiA1 ASP 53 H -0.04 0.17 0.08 -0.55 8.40 8.07 1otiA1 ASP 53 HA 0.02 0.18 0.62 -0.75 4.63 4.70 1otiA1 ASP 53 HB2 -0.01 0.12 0.09 -0.04 2.71 2.87 1otiA1 ASP 53 HB3 -0.03 -0.02 0.18 -0.04 2.70 2.79 1otiA1 PRO 54 HA -0.16 0.04 0.34 -0.51 4.44 4.14 1otiA1 PRO 54 HB2 0.08 -0.04 0.08 -0.04 2.28 2.35 1otiA1 PRO 54 HB3 0.21 0.30 0.08 -0.04 2.02 2.57 1otiA1 PRO 54 HG2 0.13 -0.01 -0.01 -0.04 2.03 2.09 1otiA1 PRO 54 HG3 0.33 0.08 -0.06 -0.04 2.03 2.34 1otiA1 PRO 54 HD2 0.06 0.05 0.22 -0.04 3.68 3.97 1otiA1 PRO 54 HD3 0.11 0.40 0.32 -0.04 3.65 4.45 1otiA1 LYS 55 H 0.00 0.12 -0.22 -0.55 8.42 7.76 1otiA1 LYS 55 HA -0.01 0.08 0.31 -0.75 4.32 3.94 1otiA1 LYS 55 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 1otiA1 LYS 55 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 1otiA1 LYS 55 HG2 0.01 0.03 0.03 -0.04 1.46 1.48 1otiA1 LYS 55 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1otiA1 LYS 55 HD2 0.03 -0.12 0.02 -0.04 1.69 1.57 1otiA1 LYS 55 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 1otiA1 LYS 55 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1otiA1 LYS 55 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 1otiA1 GLN 56 H -0.06 0.24 -0.41 -0.55 8.47 7.69 1otiA1 GLN 56 HA -0.05 0.18 0.54 -0.75 4.36 4.28 1otiA1 GLN 56 HB2 -0.07 0.04 0.02 -0.04 2.15 2.10 1otiA1 GLN 56 HB3 -0.05 0.01 0.07 -0.04 2.02 2.00 1otiA1 GLN 56 HG2 -0.03 -0.00 -0.12 -0.04 2.40 2.21 1otiA1 GLN 56 HG3 -0.03 -0.09 0.01 -0.04 2.39 2.23 1otiA1 GLN 56 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 1otiA1 GLN 56 HE22 -0.02 -0.05 0.01 -0.04 7.69 7.59 1otiA1 VAL 57 H -0.18 0.32 -0.19 -0.55 8.24 7.64 1otiA1 VAL 57 HA -0.13 0.21 0.85 -0.75 4.13 4.32 1otiA1 VAL 57 HB -0.25 -0.09 -0.00 -0.04 2.12 1.74 1otiA1 VAL 57 HG13 -0.24 0.01 -0.14 -0.04 0.97 0.56 1otiA1 VAL 57 HG23 -0.91 0.01 -0.15 -0.04 0.95 -0.14 1otiA1 ILE 58 H -0.09 0.32 -0.18 -0.55 8.25 7.75 1otiA1 ILE 58 HA -0.03 -0.04 0.38 -0.75 4.18 3.73 1otiA1 ILE 58 HB -0.02 0.09 0.10 -0.04 1.89 2.01 1otiA1 ILE 58 HG12 0.04 -0.09 -0.28 -0.04 1.49 1.12 1otiA1 ILE 58 HG13 -0.01 0.08 -0.06 -0.04 1.21 1.18 1otiA1 ILE 58 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1otiA1 ILE 58 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.79 1otiA1 GLY 59 H -0.02 0.47 0.35 -0.55 8.43 8.69 1otiA1 GLY 59 HA2 -0.02 -0.04 0.38 -0.51 4.01 3.83 1otiA1 GLY 59 HA3 -0.02 0.12 0.64 -0.51 4.01 4.24 1otiA1 LYS 60 H -0.05 0.55 -0.22 -0.55 8.42 8.15 1otiA1 LYS 60 HA -0.03 0.10 0.68 -0.75 4.32 4.31 1otiA1 LYS 60 HB2 -0.07 0.11 0.03 -0.04 1.87 1.90 1otiA1 LYS 60 HB3 -0.06 -0.11 0.03 -0.04 1.79 1.61 1otiA1 LYS 60 HG2 -0.04 -0.04 -0.04 -0.04 1.46 1.30 1otiA1 LYS 60 HG3 -0.05 0.14 -0.14 -0.04 1.46 1.36 1otiA1 LYS 60 HD2 -0.08 -0.03 0.00 -0.04 1.69 1.55 1otiA1 LYS 60 HD3 -0.05 -0.07 -0.03 -0.04 1.68 1.48 1otiA1 LYS 60 HE2 -0.05 0.42 0.10 -0.04 2.99 3.41 1otiA1 LYS 60 HE3 -0.05 -0.07 -0.01 -0.04 2.99 2.83 1otiA1 ASN 61 H -0.05 0.16 0.15 -0.55 8.53 8.25 1otiA1 ASN 61 HA -0.03 0.21 0.69 -0.75 4.76 4.88 1otiA1 ASN 61 HB2 -0.01 0.11 0.02 -0.04 2.88 2.95 1otiA1 ASN 61 HB3 -0.05 -0.08 0.14 -0.04 2.79 2.76 1otiA1 ASN 61 HD21 0.10 0.53 -0.01 -0.04 7.03 7.62 1otiA1 ASN 61 HD22 0.04 -0.04 -0.22 -0.04 7.74 7.48 1otiA1 PHE 62 H -0.06 0.83 0.30 -0.55 8.34 8.85 1otiA1 PHE 62 HA -0.31 0.02 0.37 -0.75 4.62 3.94 1otiA1 PHE 62 HB2 -0.38 0.07 0.09 -0.04 3.15 2.90 1otiA1 PHE 62 HB3 -0.96 0.00 0.14 -0.04 3.06 2.20 1otiA1 PHE 62 HD2 -1.15 0.01 -0.13 -0.04 7.28 5.97 1otiA1 PHE 62 HE2 -0.44 0.01 -0.13 -0.04 7.38 6.79 1otiA1 PHE 62 HZ -0.29 0.02 -0.13 -0.04 7.32 6.88 1otiA1 PHE 63 H -0.29 0.14 -0.10 -0.55 8.34 7.54 1otiA1 PHE 63 HA -0.49 0.18 0.28 -0.75 4.62 3.83 1otiA1 PHE 63 HB2 -0.62 0.03 -0.02 -0.04 3.15 2.50 1otiA1 PHE 63 HB3 -0.90 0.03 -0.05 -0.04 3.06 2.10 1otiA1 PHE 63 HD2 -0.33 0.05 -0.13 -0.04 7.28 6.83 1otiA1 PHE 63 HE2 -0.49 0.01 -0.13 -0.04 7.38 6.73 1otiA1 PHE 63 HZ -0.43 0.02 -0.12 -0.04 7.32 6.75 1otiA1 LYS 64 H -0.13 -0.03 -0.33 -0.55 8.42 7.37 1otiA1 LYS 64 HA -0.11 0.21 0.58 -0.75 4.32 4.23 1otiA1 LYS 64 HB2 -0.05 -0.01 0.00 -0.04 1.87 1.78 1otiA1 LYS 64 HB3 -0.06 -0.07 0.05 -0.04 1.79 1.67 1otiA1 LYS 64 HG2 -0.06 0.04 -0.28 -0.04 1.46 1.12 1otiA1 LYS 64 HG3 -0.05 0.03 0.02 -0.04 1.46 1.42 1otiA1 LYS 64 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 1otiA1 LYS 64 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.55 1otiA1 LYS 64 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1otiA1 LYS 64 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1otiA1 ASP 65 H -0.16 0.28 -0.05 -0.55 8.40 7.92 1otiA1 ASP 65 HA -0.11 0.21 0.59 -0.75 4.63 4.56 1otiA1 ASP 65 HB2 -0.10 0.06 0.11 -0.04 2.71 2.75 1otiA1 ASP 65 HB3 -0.07 0.05 -0.01 -0.04 2.70 2.63 1otiA1 VAL 66 H -0.24 0.24 0.10 -0.55 8.24 7.79 1otiA1 VAL 66 HA -0.10 0.17 0.44 -0.75 4.13 3.89 1otiA1 VAL 66 HB -0.28 -0.03 0.06 -0.04 2.12 1.83 1otiA1 VAL 66 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.66 1otiA1 VAL 66 HG23 -0.10 0.01 -0.14 -0.04 0.95 0.68 1otiA1 ALA 67 H -0.58 0.47 -0.05 -0.55 8.40 7.70 1otiA1 ALA 67 HA -0.39 0.17 0.79 -0.75 4.34 4.16 1otiA1 ALA 67 HB3 -1.26 -0.00 -0.02 -0.04 1.41 0.08 1otiA1 PRO 68 HA -0.25 0.23 0.37 -0.51 4.44 4.27 1otiA1 PRO 68 HB2 -0.31 0.01 -0.01 -0.04 2.28 1.94 1otiA1 PRO 68 HB3 -0.35 0.16 0.01 -0.04 2.02 1.80 1otiA1 PRO 68 HG2 -0.87 -0.07 0.00 -0.04 2.03 1.05 1otiA1 PRO 68 HG3 -1.36 0.10 -0.04 -0.04 2.03 0.69 1otiA1 PRO 68 HD2 -0.55 0.20 -0.09 -0.04 3.68 3.21 1otiA1 PRO 68 HD3 -0.52 0.22 -0.52 -0.04 3.65 2.79 1otiA1 CYS 69 H -0.20 0.10 -0.34 -0.55 8.50 7.51 1otiA1 CYS 69 HA 0.02 0.14 0.45 -0.75 4.58 4.43 1otiA1 CYS 69 HB2 0.14 0.06 0.08 -0.04 2.97 3.21 1otiA1 CYS 69 HB3 0.06 -0.03 0.04 -0.04 2.97 3.00 1otiA1 THR 70 H -0.21 0.49 -0.38 -0.55 8.28 7.63 1otiA1 THR 70 HA -0.01 0.10 0.64 -0.75 4.39 4.37 1otiA1 THR 70 HB -1.22 -0.13 0.06 -0.04 4.32 2.99 1otiA1 THR 70 HG23 -0.53 -0.01 -0.10 -0.04 1.22 0.53 1otiA1 ASP 71 H -0.03 0.56 -0.29 -0.55 8.40 8.10 1otiA1 ASP 71 HA 0.13 -0.07 0.64 -0.75 4.63 4.58 1otiA1 ASP 71 HB2 -0.08 0.15 0.17 -0.04 2.71 2.90 1otiA1 ASP 71 HB3 -0.02 0.20 0.30 -0.04 2.70 3.13 1otiA1 SER 72 H 0.20 0.25 0.25 -0.55 8.46 8.61 1otiA1 SER 72 HA 0.10 0.21 0.61 -0.75 4.49 4.66 1otiA1 SER 72 HB2 0.16 0.02 0.07 -0.04 3.95 4.16 1otiA1 SER 72 HB3 0.20 0.24 -0.37 -0.04 3.93 3.96 1otiA1 PRO 73 HA -0.01 0.04 0.50 -0.51 4.44 4.46 1otiA1 PRO 73 HB2 0.01 0.07 -0.04 -0.04 2.28 2.28 1otiA1 PRO 73 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 1otiA1 PRO 73 HG2 0.02 0.09 0.08 -0.04 2.03 2.18 1otiA1 PRO 73 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1otiA1 PRO 73 HD2 0.06 0.14 0.21 -0.04 3.68 4.05 1otiA1 PRO 73 HD3 0.05 0.20 0.18 -0.04 3.65 4.03 1otiA1 GLU 74 H 0.10 0.14 -0.28 -0.55 8.60 8.01 1otiA1 GLU 74 HA -0.06 0.13 0.33 -0.75 4.29 3.93 1otiA1 GLU 74 HB2 0.29 0.01 -0.01 -0.04 2.09 2.33 1otiA1 GLU 74 HB3 0.08 0.07 0.04 -0.04 1.99 2.13 1otiA1 GLU 74 HG2 0.08 0.05 0.02 -0.04 2.34 2.46 1otiA1 GLU 74 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1otiA1 PHE 75 H 0.18 0.20 -0.46 -0.55 8.34 7.70 1otiA1 PHE 75 HA -0.10 0.16 0.75 -0.75 4.62 4.68 1otiA1 PHE 75 HB2 -0.33 0.00 -0.20 -0.04 3.15 2.58 1otiA1 PHE 75 HB3 0.03 0.18 0.23 -0.04 3.06 3.46 1otiA1 PHE 75 HD2 -0.39 0.00 -0.25 -0.04 7.28 6.60 1otiA1 PHE 75 HE2 0.34 -0.01 -0.16 -0.04 7.38 7.51 1otiA1 PHE 75 HZ 0.30 -0.02 -0.14 -0.04 7.32 7.42 1otiA1 TYR 76 H 0.34 0.53 0.34 -0.55 8.29 8.95 1otiA1 TYR 76 HA -0.39 -0.01 0.43 -0.75 4.56 3.84 1otiA1 TYR 76 HB2 -0.29 0.16 0.19 -0.04 3.06 3.09 1otiA1 TYR 76 HB3 -0.12 -0.07 0.25 -0.04 2.98 3.00 1otiA1 TYR 76 HD2 -0.70 -0.03 -0.01 -0.04 7.15 6.37 1otiA1 TYR 76 HE2 -0.12 0.04 -0.08 -0.04 6.85 6.64 1otiA1 GLY 77 H 0.03 0.42 -0.05 -0.55 8.43 8.28 1otiA1 GLY 77 HA2 -0.23 0.02 0.41 -0.51 4.01 3.70 1otiA1 GLY 77 HA3 -0.08 0.10 0.35 -0.51 4.01 3.86 1otiA1 LYS 78 H -0.01 0.23 -0.36 -0.55 8.42 7.73 1otiA1 LYS 78 HA -0.04 0.03 0.43 -0.75 4.32 3.99 1otiA1 LYS 78 HB2 -0.03 0.13 0.01 -0.04 1.87 1.94 1otiA1 LYS 78 HB3 -0.01 -0.06 -0.03 -0.04 1.79 1.66 1otiA1 LYS 78 HG2 -0.08 -0.04 -0.01 -0.04 1.46 1.28 1otiA1 LYS 78 HG3 -0.16 0.05 -0.14 -0.04 1.46 1.17 1otiA1 LYS 78 HD2 -0.55 0.10 0.00 -0.04 1.69 1.20 1otiA1 LYS 78 HD3 -0.09 -0.07 -0.02 -0.04 1.68 1.45 1otiA1 LYS 78 HE2 -0.09 -0.04 -0.00 -0.04 2.99 2.81 1otiA1 LYS 78 HE3 -0.21 -0.00 0.04 -0.04 2.99 2.78 1otiA1 PHE 79 H 0.22 0.50 -0.20 -0.55 8.34 8.30 1otiA1 PHE 79 HA 0.02 -0.01 0.35 -0.75 4.62 4.22 1otiA1 PHE 79 HB2 0.27 -0.01 -0.00 -0.04 3.15 3.38 1otiA1 PHE 79 HB3 0.01 0.14 0.16 -0.04 3.06 3.33 1otiA1 PHE 79 HD2 0.08 0.02 -0.15 -0.04 7.28 7.18 1otiA1 PHE 79 HE2 0.12 0.02 -0.23 -0.04 7.38 7.24 1otiA1 PHE 79 HZ 0.06 0.20 -0.13 -0.04 7.32 7.41 1otiA1 LYS 80 H -0.04 0.64 -0.06 -0.55 8.42 8.40 1otiA1 LYS 80 HA -0.29 0.03 0.42 -0.75 4.32 3.72 1otiA1 LYS 80 HB2 -0.18 -0.02 0.06 -0.04 1.87 1.68 1otiA1 LYS 80 HB3 -0.27 0.01 0.09 -0.04 1.79 1.57 1otiA1 LYS 80 HG2 -0.37 -0.07 0.04 -0.04 1.46 1.01 1otiA1 LYS 80 HG3 -0.18 0.25 0.16 -0.04 1.46 1.65 1otiA1 LYS 80 HD2 -0.14 -0.01 -0.35 -0.04 1.69 1.16 1otiA1 LYS 80 HD3 -0.18 -0.03 -0.07 -0.04 1.68 1.36 1otiA1 LYS 80 HE2 -0.16 -0.04 -0.03 -0.04 2.99 2.72 1otiA1 LYS 80 HE3 -0.16 0.02 0.02 -0.04 2.99 2.83 1otiA1 GLU 81 H -0.12 0.53 -0.22 -0.55 8.60 8.25 1otiA1 GLU 81 HA -0.10 0.01 0.47 -0.75 4.29 3.92 1otiA1 GLU 81 HB2 -0.06 0.11 0.13 -0.04 2.09 2.22 1otiA1 GLU 81 HB3 -0.06 -0.04 -0.01 -0.04 1.99 1.84 1otiA1 GLU 81 HG2 -0.06 -0.06 0.03 -0.04 2.34 2.21 1otiA1 GLU 81 HG3 -0.09 0.13 0.08 -0.04 2.34 2.43 1otiA1 GLY 82 H -0.14 0.57 -0.21 -0.55 8.43 8.11 1otiA1 GLY 82 HA2 -0.07 0.04 0.28 -0.51 4.01 3.74 1otiA1 GLY 82 HA3 -0.12 0.01 0.18 -0.51 4.01 3.57 1otiA1 VAL 83 H -0.47 0.62 -0.10 -0.55 8.24 7.74 1otiA1 VAL 83 HA -0.39 0.01 0.48 -0.75 4.13 3.48 1otiA1 VAL 83 HB -0.44 0.09 0.14 -0.04 2.12 1.87 1otiA1 VAL 83 HG13 -0.23 0.01 -0.06 -0.04 0.97 0.65 1otiA1 VAL 83 HG23 -1.61 0.04 -0.04 -0.04 0.95 -0.70 1otiA1 ALA 84 H -0.17 0.48 -0.24 -0.55 8.40 7.92 1otiA1 ALA 84 HA -0.07 0.02 0.33 -0.75 4.34 3.87 1otiA1 ALA 84 HB3 -0.08 0.00 0.10 -0.04 1.41 1.39 1otiA1 SER 85 H -0.07 0.48 -0.11 -0.55 8.46 8.21 1otiA1 SER 85 HA -0.03 0.08 0.53 -0.75 4.49 4.32 1otiA1 SER 85 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.93 1otiA1 SER 85 HB3 -0.04 0.03 0.10 -0.04 3.93 3.99 1otiA1 GLY 86 H -0.03 0.38 -0.39 -0.55 8.43 7.85 1otiA1 GLY 86 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 1otiA1 GLY 86 HA3 0.02 0.09 0.60 -0.51 4.01 4.21 1otiA1 ASN 87 H -0.00 0.13 -0.28 -0.55 8.53 7.83 1otiA1 ASN 87 HA 0.04 0.18 0.83 -0.75 4.76 5.05 1otiA1 ASN 87 HB2 0.01 0.07 -0.17 -0.04 2.88 2.76 1otiA1 ASN 87 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 1otiA1 ASN 87 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1otiA1 ASN 87 HD22 0.01 0.00 -0.02 -0.04 7.74 7.70 1otiA1 LEU 88 H 0.07 0.21 -0.04 -0.55 8.37 8.06 1otiA1 LEU 88 HA 0.03 0.16 0.91 -0.75 4.35 4.70 1otiA1 LEU 88 HB2 -0.03 0.01 -0.15 -0.04 1.64 1.42 1otiA1 LEU 88 HB3 0.12 -0.09 0.05 -0.04 1.64 1.68 1otiA1 LEU 88 HG 0.10 0.04 -0.57 -0.04 1.64 1.18 1otiA1 LEU 88 HD13 0.05 0.01 -0.08 -0.04 0.93 0.86 1otiA1 LEU 88 HD23 0.09 -0.01 -0.23 -0.04 0.89 0.70 1otiA1 ASN 89 H 0.08 0.22 -0.07 -0.55 8.53 8.22 1otiA1 ASN 89 HA 0.13 0.22 0.66 -0.75 4.76 5.02 1otiA1 ASN 89 HB2 0.09 0.09 -0.06 -0.04 2.88 2.97 1otiA1 ASN 89 HB3 0.08 -0.02 0.05 -0.04 2.79 2.87 1otiA1 ASN 89 HD21 0.08 -0.02 -0.02 -0.04 7.03 7.04 1otiA1 ASN 89 HD22 0.07 -0.00 0.00 -0.04 7.74 7.77 1otiA1 THR 90 H 0.22 0.59 0.34 -0.55 8.28 8.88 1otiA1 THR 90 HA 0.13 0.16 0.90 -0.75 4.39 4.83 1otiA1 THR 90 HB 0.11 0.06 -0.15 -0.04 4.32 4.30 1otiA1 THR 90 HG23 0.23 -0.02 -0.08 -0.04 1.22 1.30 1otiA1 MET 91 H 0.14 0.27 0.25 -0.55 8.47 8.58 1otiA1 MET 91 HA -0.01 0.41 1.12 -0.75 4.52 5.28 1otiA1 MET 91 HB2 -0.15 -0.05 -0.10 -0.04 2.15 1.81 1otiA1 MET 91 HB3 -0.02 -0.01 0.10 -0.04 2.03 2.05 1otiA1 MET 91 HG2 0.01 -0.01 -0.06 -0.04 2.63 2.54 1otiA1 MET 91 HG3 -0.01 0.04 -0.03 -0.04 2.56 2.51 1otiA1 MET 91 HE3 -0.59 -0.01 -0.06 -0.04 2.10 1.39 1otiA1 PHE 92 H -0.32 0.62 0.43 -0.55 8.34 8.51 1otiA1 PHE 92 HA 0.04 0.07 0.70 -0.75 4.62 4.68 1otiA1 PHE 92 HB2 0.07 0.04 0.15 -0.04 3.15 3.38 1otiA1 PHE 92 HB3 0.04 0.09 -0.04 -0.04 3.06 3.10 1otiA1 PHE 92 HD2 0.08 0.08 -0.37 -0.04 7.28 7.04 1otiA1 PHE 92 HE2 -0.30 -0.06 -0.16 -0.04 7.38 6.83 1otiA1 PHE 92 HZ -1.49 -0.08 -0.08 -0.04 7.32 5.64 1otiA1 GLU 93 H 0.22 0.13 0.22 -0.55 8.60 8.63 1otiA1 GLU 93 HA 0.04 0.25 1.14 -0.75 4.29 4.96 1otiA1 GLU 93 HB2 0.10 -0.04 0.14 -0.04 2.09 2.24 1otiA1 GLU 93 HB3 0.05 0.05 0.10 -0.04 1.99 2.15 1otiA1 GLU 93 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 1otiA1 GLU 93 HG3 0.04 -0.08 -0.04 -0.04 2.34 2.22 1otiA1 TYR 94 H 0.09 0.65 0.41 -0.55 8.29 8.88 1otiA1 TYR 94 HA 0.18 0.14 0.78 -0.75 4.56 4.91 1otiA1 TYR 94 HB2 0.35 -0.00 -0.47 -0.04 3.06 2.90 1otiA1 TYR 94 HB3 0.11 -0.02 -0.23 -0.04 2.98 2.80 1otiA1 TYR 94 HD2 0.51 0.07 -0.16 -0.04 7.15 7.53 1otiA1 TYR 94 HE2 0.26 -0.03 -0.18 -0.04 6.85 6.87 1otiA1 THR 95 H -0.36 0.23 0.12 -0.55 8.28 7.73 1otiA1 THR 95 HA -0.02 0.27 0.93 -0.75 4.39 4.82 1otiA1 THR 95 HB -0.07 -0.02 0.04 -0.04 4.32 4.23 1otiA1 THR 95 HG23 0.04 -0.00 -0.32 -0.04 1.22 0.90 1otiA1 PHE 96 H 0.12 0.73 0.23 -0.55 8.34 8.86 1otiA1 PHE 96 HA 0.17 0.06 0.85 -0.75 4.62 4.95 1otiA1 PHE 96 HB2 0.12 0.11 0.14 -0.04 3.15 3.48 1otiA1 PHE 96 HB3 0.12 0.02 -0.05 -0.04 3.06 3.11 1otiA1 PHE 96 HD2 0.26 0.08 -0.24 -0.04 7.28 7.34 1otiA1 PHE 96 HE2 0.31 -0.02 -0.19 -0.04 7.38 7.44 1otiA1 PHE 96 HZ 0.38 -0.03 -0.19 -0.04 7.32 7.45 1otiA1 ASP 97 H 0.21 0.05 0.08 -0.55 8.40 8.19 1otiA1 ASP 97 HA 0.12 0.32 0.63 -0.75 4.63 4.94 1otiA1 ASP 97 HB2 0.07 0.04 0.11 -0.04 2.71 2.89 1otiA1 ASP 97 HB3 0.09 -0.04 -0.33 -0.04 2.70 2.38 1otiA1 TYR 98 H 0.18 0.05 0.03 -0.55 8.29 8.00 1otiA1 TYR 98 HA -0.01 0.11 0.79 -0.75 4.56 4.70 1otiA1 TYR 98 HB2 -0.04 -0.13 0.07 -0.04 3.06 2.92 1otiA1 TYR 98 HB3 -0.08 0.05 0.17 -0.04 2.98 3.08 1otiA1 TYR 98 HD2 -0.07 0.07 0.03 -0.04 7.15 7.14 1otiA1 TYR 98 HE2 -0.06 0.05 0.00 -0.04 6.85 6.80 1otiA1 GLN 99 H -0.25 0.14 0.15 -0.55 8.47 7.97 1otiA1 GLN 99 HA -0.20 -0.02 0.31 -0.75 4.36 3.70 1otiA1 GLN 99 HB2 -0.40 0.17 -0.04 -0.04 2.15 1.84 1otiA1 GLN 99 HB3 -0.24 -0.01 0.19 -0.04 2.02 1.92 1otiA1 GLN 99 HG2 -0.44 -0.01 0.05 -0.04 2.40 1.97 1otiA1 GLN 99 HG3 -1.54 -0.10 -0.12 -0.04 2.39 0.59 1otiA1 GLN 99 HE21 -0.14 -0.01 -0.01 -0.04 6.97 6.77 1otiA1 GLN 99 HE22 -0.39 0.08 -0.05 -0.04 7.69 7.29 1otiA1 MET 100 H -0.03 0.24 -0.42 -0.55 8.47 7.71 1otiA1 MET 100 HA -0.01 0.06 0.37 -0.75 4.52 4.19 1otiA1 MET 100 HB2 0.05 0.02 0.02 -0.04 2.15 2.19 1otiA1 MET 100 HB3 0.01 0.22 -0.15 -0.04 2.03 2.08 1otiA1 MET 100 HG2 0.06 -0.19 -0.63 -0.04 2.63 1.82 1otiA1 MET 100 HG3 0.10 0.20 -0.57 -0.04 2.56 2.24 1otiA1 MET 100 HE3 0.19 0.05 -0.06 -0.04 2.10 2.23 1otiA1 THR 101 H 0.02 0.13 0.06 -0.55 8.28 7.94 1otiA1 THR 101 HA 0.02 0.06 0.53 -0.75 4.39 4.25 1otiA1 THR 101 HB 0.02 0.03 0.09 -0.04 4.32 4.43 1otiA1 THR 101 HG23 0.01 -0.01 0.05 -0.04 1.22 1.24 1otiA1 PRO 102 HA 0.08 0.24 0.47 -0.51 4.44 4.73 1otiA1 PRO 102 HB2 0.03 -0.03 0.04 -0.04 2.28 2.28 1otiA1 PRO 102 HB3 0.05 -0.03 0.00 -0.04 2.02 2.00 1otiA1 PRO 102 HG2 0.03 -0.02 0.09 -0.04 2.03 2.09 1otiA1 PRO 102 HG3 0.04 0.08 0.12 -0.04 2.03 2.23 1otiA1 PRO 102 HD2 0.02 0.04 0.21 -0.04 3.68 3.92 1otiA1 PRO 102 HD3 0.03 0.13 0.29 -0.04 3.65 4.06 1otiA1 THR 103 H 0.10 0.44 0.27 -0.55 8.28 8.54 1otiA1 THR 103 HA 0.03 0.12 0.93 -0.75 4.39 4.71 1otiA1 THR 103 HB 0.14 -0.07 0.15 -0.04 4.32 4.49 1otiA1 THR 103 HG23 0.04 0.00 -0.10 -0.04 1.22 1.12 1otiA1 LYS 104 H -0.01 0.18 0.19 -0.55 8.42 8.22 1otiA1 LYS 104 HA -0.05 0.18 0.88 -0.75 4.32 4.58 1otiA1 LYS 104 HB2 -0.02 0.05 0.15 -0.04 1.87 2.00 1otiA1 LYS 104 HB3 -0.03 0.00 0.07 -0.04 1.79 1.79 1otiA1 LYS 104 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.36 1otiA1 LYS 104 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 1otiA1 LYS 104 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1otiA1 LYS 104 HD3 -0.01 0.01 0.00 -0.04 1.68 1.65 1otiA1 LYS 104 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1otiA1 LYS 104 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1otiA1 VAL 105 H -0.11 0.68 0.47 -0.55 8.24 8.74 1otiA1 VAL 105 HA -0.11 0.16 0.99 -0.75 4.13 4.42 1otiA1 VAL 105 HB -0.16 0.07 -0.00 -0.04 2.12 1.98 1otiA1 VAL 105 HG13 -0.17 -0.00 -0.40 -0.04 0.97 0.35 1otiA1 VAL 105 HG23 -0.71 -0.01 -0.23 -0.04 0.95 -0.03 1otiA1 LYS 106 H -0.14 0.66 0.32 -0.55 8.42 8.70 1otiA1 LYS 106 HA -0.07 0.17 0.91 -0.75 4.32 4.58 1otiA1 LYS 106 HB2 -0.13 -0.01 -0.01 -0.04 1.87 1.69 1otiA1 LYS 106 HB3 -0.30 -0.05 0.05 -0.04 1.79 1.44 1otiA1 LYS 106 HG2 0.17 -0.00 -0.21 -0.04 1.46 1.39 1otiA1 LYS 106 HG3 0.00 0.03 -0.05 -0.04 1.46 1.39 1otiA1 LYS 106 HD2 0.13 -0.02 -0.12 -0.04 1.69 1.64 1otiA1 LYS 106 HD3 0.03 -0.00 -0.10 -0.04 1.68 1.57 1otiA1 LYS 106 HE2 -0.06 -0.01 -0.08 -0.04 2.99 2.79 1otiA1 LYS 106 HE3 -0.19 0.02 -0.08 -0.04 2.99 2.69 1otiA1 VAL 107 H -0.24 0.72 0.37 -0.55 8.24 8.55 1otiA1 VAL 107 HA 0.07 0.37 1.04 -0.75 4.13 4.86 1otiA1 VAL 107 HB -1.36 0.01 0.04 -0.04 2.12 0.76 1otiA1 VAL 107 HG13 -0.33 -0.02 -0.21 -0.04 0.97 0.38 1otiA1 VAL 107 HG23 0.01 -0.01 -0.28 -0.04 0.95 0.63 1otiA1 HIS 108 H 0.20 0.63 0.32 -0.55 8.41 9.01 1otiA1 HIS 108 HA -0.08 0.34 1.00 -0.75 4.63 5.14 1otiA1 HIS 108 HB2 -0.36 -0.01 -0.04 -0.04 3.26 2.81 1otiA1 HIS 108 HB3 -0.19 -0.10 0.15 -0.04 3.20 3.02 1otiA1 HIS 108 HD2 0.00 0.25 -0.07 -0.04 6.97 7.12 1otiA1 HIS 108 HE1 -0.13 0.03 -0.14 -0.04 7.75 7.46 1otiA1 MET 109 H 0.14 0.64 0.30 -0.55 8.47 9.00 1otiA1 MET 109 HA -0.04 0.34 1.07 -0.75 4.52 5.13 1otiA1 MET 109 HB2 0.17 -0.04 0.08 -0.04 2.15 2.33 1otiA1 MET 109 HB3 0.19 0.00 -0.06 -0.04 2.03 2.12 1otiA1 MET 109 HG2 0.10 0.02 0.00 -0.04 2.63 2.71 1otiA1 MET 109 HG3 0.02 -0.02 -0.15 -0.04 2.56 2.37 1otiA1 MET 109 HE3 0.23 0.02 -0.14 -0.04 2.10 2.17 1otiA1 LYS 110 H -0.00 0.55 0.25 -0.55 8.42 8.67 1otiA1 LYS 110 HA 0.07 0.33 0.65 -0.75 4.32 4.61 1otiA1 LYS 110 HB2 -0.36 -0.03 -0.36 -0.04 1.87 1.07 1otiA1 LYS 110 HB3 0.07 -0.10 -0.08 -0.04 1.79 1.64 1otiA1 LYS 110 HG2 0.11 0.18 0.06 -0.04 1.46 1.77 1otiA1 LYS 110 HG3 0.09 0.09 0.24 -0.04 1.46 1.83 1otiA1 LYS 110 HD2 0.10 -0.03 -0.06 -0.04 1.69 1.65 1otiA1 LYS 110 HD3 0.09 -0.17 -0.06 -0.04 1.68 1.50 1otiA1 LYS 110 HE2 0.08 0.04 0.02 -0.04 2.99 3.10 1otiA1 LYS 110 HE3 0.10 0.03 0.04 -0.04 2.99 3.12 1otiA1 LYS 111 H 0.13 0.54 0.27 -0.55 8.42 8.81 1otiA1 LYS 111 HA 0.12 -0.00 0.72 -0.75 4.32 4.41 1otiA1 LYS 111 HB2 0.16 -0.11 0.18 -0.04 1.87 2.06 1otiA1 LYS 111 HB3 0.09 0.03 0.14 -0.04 1.79 2.01 1otiA1 LYS 111 HG2 -0.04 0.07 0.03 -0.04 1.46 1.48 1otiA1 LYS 111 HG3 0.06 -0.00 0.05 -0.04 1.46 1.53 1otiA1 LYS 111 HD2 0.07 -0.02 0.05 -0.04 1.69 1.75 1otiA1 LYS 111 HD3 0.03 -0.00 0.05 -0.04 1.68 1.72 1otiA1 LYS 111 HE2 0.07 0.18 0.09 -0.04 2.99 3.30 1otiA1 LYS 111 HE3 0.05 0.01 0.14 -0.04 2.99 3.14 1otiA1 ALA 112 H -0.22 0.60 0.32 -0.55 8.40 8.55 1otiA1 ALA 112 HA 0.40 0.09 0.48 -0.75 4.34 4.56 1otiA1 ALA 112 HB3 -0.19 -0.05 -0.02 -0.04 1.41 1.12 1otiA1 LEU 113 H 0.20 0.17 0.13 -0.55 8.37 8.33 1otiA1 LEU 113 HA 0.07 0.11 0.20 -0.75 4.35 3.97 1otiA1 LEU 113 HB2 0.09 0.03 -0.07 -0.04 1.64 1.66 1otiA1 LEU 113 HB3 0.09 -0.04 0.10 -0.04 1.64 1.75 1otiA1 LEU 113 HG 0.04 0.04 -0.19 -0.04 1.64 1.48 1otiA1 LEU 113 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1otiA1 LEU 113 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 1otiA1 SER 114 H 0.01 -0.02 -0.20 -0.55 8.46 7.70 1otiA1 SER 114 HA -0.00 0.18 0.56 -0.75 4.49 4.47 1otiA1 SER 114 HB2 -0.03 0.05 0.05 -0.04 3.95 3.98 1otiA1 SER 114 HB3 -0.00 0.04 0.05 -0.04 3.93 3.97 1otiA1 GLY 115 H -0.07 0.23 -0.35 -0.55 8.43 7.69 1otiA1 GLY 115 HA2 -0.08 0.08 0.31 -0.51 4.01 3.81 1otiA1 GLY 115 HA3 -0.03 0.17 0.40 -0.51 4.01 4.04 1otiA1 ASP 116 H -0.17 -0.05 -0.24 -0.55 8.40 7.40 1otiA1 ASP 116 HA -0.10 0.33 1.04 -0.75 4.63 5.14 1otiA1 ASP 116 HB2 -0.05 -0.06 0.18 -0.04 2.71 2.74 1otiA1 ASP 116 HB3 -0.04 0.09 -0.03 -0.04 2.70 2.68 1otiA1 SER 117 H -0.53 0.13 0.06 -0.55 8.46 7.57 1otiA1 SER 117 HA -0.40 0.17 0.46 -0.75 4.49 3.97 1otiA1 SER 117 HB2 -0.34 0.08 0.14 -0.04 3.95 3.79 1otiA1 SER 117 HB3 -0.23 0.08 -0.01 -0.04 3.93 3.73 1otiA1 TYR 118 H -0.25 0.61 0.33 -0.55 8.29 8.43 1otiA1 TYR 118 HA -0.08 0.07 1.00 -0.75 4.56 4.79 1otiA1 TYR 118 HB2 0.31 -0.02 -0.08 -0.04 3.06 3.23 1otiA1 TYR 118 HB3 0.14 0.04 -0.11 -0.04 2.98 3.00 1otiA1 TYR 118 HD2 0.02 0.03 -0.29 -0.04 7.15 6.87 1otiA1 TYR 118 HE2 -0.05 0.00 -0.21 -0.04 6.85 6.55 1otiA1 TRP 119 H 0.13 0.78 0.32 -0.55 7.97 8.66 1otiA1 TRP 119 HA -0.23 0.28 1.17 -0.75 4.62 5.09 1otiA1 TRP 119 HB2 -0.52 0.04 0.11 -0.04 3.23 2.82 1otiA1 TRP 119 HB3 -1.46 0.01 -0.09 -0.04 3.23 1.64 1otiA1 TRP 119 HD1 -0.01 0.15 -0.26 -0.04 7.22 7.06 1otiA1 TRP 119 HE1 0.03 -0.08 -0.04 -0.04 10.20 10.07 1otiA1 TRP 119 HE3 -0.20 0.12 -0.19 -0.04 7.59 7.28 1otiA1 TRP 119 HZ2 0.04 0.07 -0.15 -0.04 7.44 7.37 1otiA1 TRP 119 HZ3 0.04 -0.05 -0.30 -0.04 7.13 6.78 1otiA1 TRP 119 HH2 0.04 0.05 -0.11 -0.04 7.19 7.13 1otiA1 VAL 120 H -0.09 0.70 0.37 -0.55 8.24 8.67 1otiA1 VAL 120 HA -0.10 0.21 0.89 -0.75 4.13 4.37 1otiA1 VAL 120 HB -0.17 -0.07 0.12 -0.04 2.12 1.96 1otiA1 VAL 120 HG13 0.14 0.00 -0.19 -0.04 0.97 0.89 1otiA1 VAL 120 HG23 -0.07 0.00 -0.20 -0.04 0.95 0.65 1otiA1 PHE 121 H -0.01 0.78 0.33 -0.55 8.34 8.89 1otiA1 PHE 121 HA 0.22 0.33 1.04 -0.75 4.62 5.46 1otiA1 PHE 121 HB2 -0.16 -0.04 0.18 -0.04 3.15 3.08 1otiA1 PHE 121 HB3 -0.05 -0.00 0.03 -0.04 3.06 3.00 1otiA1 PHE 121 HD2 -0.11 0.10 -0.03 -0.04 7.28 7.20 1otiA1 PHE 121 HE2 -0.48 -0.00 -0.14 -0.04 7.38 6.72 1otiA1 PHE 121 HZ -1.06 -0.02 -0.16 -0.04 7.32 6.04 1otiA1 VAL 122 H 0.46 0.57 0.27 -0.55 8.24 9.00 1otiA1 VAL 122 HA 0.24 0.42 1.13 -0.75 4.13 5.16 1otiA1 VAL 122 HB 0.23 -0.13 0.00 -0.04 2.12 2.18 1otiA1 VAL 122 HG13 0.18 0.01 -0.20 -0.04 0.97 0.92 1otiA1 VAL 122 HG23 0.33 -0.00 -0.39 -0.04 0.95 0.85 1otiA1 LYS 123 H -0.13 0.60 0.38 -0.55 8.42 8.71 1otiA1 LYS 123 HA -0.03 0.10 0.71 -0.75 4.32 4.35 1otiA1 LYS 123 HB2 -0.22 0.07 0.20 -0.04 1.87 1.88 1otiA1 LYS 123 HB3 -0.42 -0.05 -0.03 -0.04 1.79 1.25 1otiA1 LYS 123 HG2 -1.31 -0.06 -0.04 -0.04 1.46 0.01 1otiA1 LYS 123 HG3 -0.42 0.09 -0.20 -0.04 1.46 0.88 1otiA1 LYS 123 HD2 -0.32 0.08 -0.00 -0.04 1.69 1.41 1otiA1 LYS 123 HD3 -0.78 -0.08 -0.04 -0.04 1.68 0.74 1otiA1 LYS 123 HE2 -0.68 -0.05 -0.09 -0.04 2.99 2.12 1otiA1 LYS 123 HE3 -0.32 0.03 -0.07 -0.04 2.99 2.60 1otiA1 ARG 124 H -0.05 0.13 0.18 -0.55 8.46 8.16 1otiA1 ARG 124 HA -0.06 0.19 0.75 -0.75 4.34 4.47 1otiA1 ARG 124 HB2 -0.04 -0.05 0.11 -0.04 1.90 1.88 1otiA1 ARG 124 HB3 -0.03 0.10 0.06 -0.04 1.80 1.89 1otiA1 ARG 124 HG2 0.01 0.08 0.06 -0.04 1.67 1.78 1otiA1 ARG 124 HG3 0.01 -0.10 0.08 -0.04 1.67 1.62 1otiA1 ARG 124 HD2 -0.00 -0.04 0.05 -0.04 3.22 3.19 1otiA1 ARG 124 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 1otiA1 VAL 125 H -0.06 0.54 0.14 -0.55 8.24 8.32 1otiA1 VAL 125 HA -0.07 0.23 0.63 -0.75 4.13 4.16 1otiA1 VAL 125 HB -0.05 0.01 -0.01 -0.04 2.12 2.04 1otiA1 VAL 125 HG13 -0.10 0.00 -0.27 -0.04 0.97 0.56 1otiA1 VAL 125 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.64