============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 1 0.900 13.423 24.624 32.699 -99.200 -91.000 HIS 2 0.900 14.668 26.010 28.738 -99.200 -91.000 HIS 11 0.900 13.200 -8.266 30.001 -99.200 -91.000 PHE 14 1.000 8.159 -0.361 32.912 -99.200 -91.000 TYR 23 0.840 15.831 13.389 39.918 -99.200 -91.000 HIS 34 0.900 13.133 7.038 21.695 -99.200 -91.000 TYR 37 0.840 6.699 2.564 25.453 -99.200 -91.000 TYR 44 0.840 21.352 -6.535 25.642 -99.200 -91.000 TYR 47 0.840 12.911 -1.570 23.678 -99.200 -91.000 PHE 62 1.000 23.914 15.461 27.779 -99.200 -91.000 TYR 78 0.840 24.432 1.834 16.163 -99.200 -91.000 PHE 88 1.000 32.165 5.385 41.595 -99.200 -91.000 HIS 97 0.900 38.978 13.410 32.411 -99.200 -91.000 PHE 116 1.000 15.679 9.406 41.310 -99.200 -91.000 TRP 117 1.040 22.248 11.477 45.016 -99.200 -91.000 TRP6 117 1.020 23.215 10.079 46.664 -99.200 -91.000 PHE 122 1.000 25.902 11.386 30.874 -99.200 -91.000 PHE 127 1.000 35.293 16.935 25.611 -99.200 -91.000 HIS 132 0.900 40.452 14.914 28.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o1xA1 HIS -1 HA -0.07 -0.03 0.08 -0.75 4.63 3.85 1o1xA1 HIS -1 HB2 -0.12 0.05 -0.17 -0.04 3.26 2.98 1o1xA1 HIS -1 HB3 -0.12 0.05 0.03 -0.04 3.20 3.12 1o1xA1 HIS -1 HD2 -0.17 0.14 -0.05 -0.04 6.97 6.84 1o1xA1 HIS -1 HE1 -0.14 -0.06 -0.01 -0.04 7.75 7.50 1o1xA1 HIS 0 H -0.37 0.20 0.01 -0.55 8.41 7.70 1o1xA1 HIS 0 HA -0.08 0.13 0.75 -0.75 4.63 4.68 1o1xA1 HIS 0 HB2 -0.12 -0.01 0.20 -0.04 3.26 3.30 1o1xA1 HIS 0 HB3 -0.07 -0.03 0.14 -0.04 3.20 3.19 1o1xA1 HIS 0 HD2 -0.08 0.05 -0.03 -0.04 6.97 6.86 1o1xA1 HIS 0 HE1 -0.11 -0.04 -0.00 -0.04 7.75 7.55 1o1xA1 VAL 1 H 0.06 0.66 -0.11 -0.55 8.24 8.31 1o1xA1 VAL 1 HA 0.09 0.06 0.47 -0.75 4.13 3.99 1o1xA1 VAL 1 HB 0.13 0.09 -0.12 -0.04 2.12 2.17 1o1xA1 VAL 1 HG13 0.11 -0.00 -0.14 -0.04 0.97 0.90 1o1xA1 VAL 1 HG23 0.30 0.01 -0.02 -0.04 0.95 1.19 1o1xA1 LYS 2 H 0.07 0.14 0.14 -0.55 8.42 8.22 1o1xA1 LYS 2 HA 0.08 0.34 1.06 -0.75 4.32 5.04 1o1xA1 LYS 2 HB2 0.05 0.01 0.02 -0.04 1.87 1.91 1o1xA1 LYS 2 HB3 0.04 -0.12 0.14 -0.04 1.79 1.81 1o1xA1 LYS 2 HG2 0.06 -0.05 -0.25 -0.04 1.46 1.19 1o1xA1 LYS 2 HG3 0.06 0.01 -0.06 -0.04 1.46 1.42 1o1xA1 LYS 2 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.60 1o1xA1 LYS 2 HD3 0.03 0.23 0.05 -0.04 1.68 1.95 1o1xA1 LYS 2 HE2 0.05 0.08 -0.02 -0.04 2.99 3.06 1o1xA1 LYS 2 HE3 0.04 -0.09 -0.11 -0.04 2.99 2.79 1o1xA1 ILE 3 H 0.09 0.74 0.31 -0.55 8.25 8.84 1o1xA1 ILE 3 HA 0.16 0.35 0.96 -0.75 4.18 4.89 1o1xA1 ILE 3 HB 0.09 -0.02 0.08 -0.04 1.89 1.99 1o1xA1 ILE 3 HG12 0.12 0.06 -0.23 -0.04 1.49 1.40 1o1xA1 ILE 3 HG13 0.10 -0.03 -0.16 -0.04 1.21 1.08 1o1xA1 ILE 3 HG23 0.10 -0.02 -0.32 -0.04 0.93 0.64 1o1xA1 ILE 3 HD13 0.25 0.02 -0.28 -0.04 0.88 0.83 1o1xA1 ALA 4 H 0.12 0.60 0.37 -0.55 8.40 8.94 1o1xA1 ALA 4 HA 0.18 0.18 0.98 -0.75 4.34 4.93 1o1xA1 ALA 4 HB3 0.15 -0.00 0.10 -0.04 1.41 1.62 1o1xA1 ILE 5 H 0.19 0.68 0.39 -0.55 8.25 8.96 1o1xA1 ILE 5 HA 0.07 0.34 1.14 -0.75 4.18 4.98 1o1xA1 ILE 5 HB 0.06 0.01 -0.18 -0.04 1.89 1.74 1o1xA1 ILE 5 HG12 0.02 -0.08 -0.13 -0.04 1.49 1.26 1o1xA1 ILE 5 HG13 0.02 0.14 0.07 -0.04 1.21 1.40 1o1xA1 ILE 5 HG23 0.06 0.00 -0.11 -0.04 0.93 0.84 1o1xA1 ILE 5 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.73 1o1xA1 ALA 6 H 0.05 0.61 0.42 -0.55 8.40 8.93 1o1xA1 ALA 6 HA 0.05 0.21 0.54 -0.75 4.34 4.38 1o1xA1 ALA 6 HB3 0.17 -0.01 -0.03 -0.04 1.41 1.50 1o1xA1 SER 7 H -0.12 0.66 0.51 -0.55 8.46 8.96 1o1xA1 SER 7 HA -0.02 0.17 0.71 -0.75 4.49 4.60 1o1xA1 SER 7 HB2 -0.04 -0.12 0.02 -0.04 3.95 3.77 1o1xA1 SER 7 HB3 -0.04 0.01 -0.24 -0.04 3.93 3.62 1o1xA1 ASP 8 H -0.03 0.28 0.23 -0.55 8.40 8.34 1o1xA1 ASP 8 HA -0.17 0.20 0.80 -0.75 4.63 4.71 1o1xA1 ASP 8 HB2 0.18 0.01 0.16 -0.04 2.71 3.02 1o1xA1 ASP 8 HB3 0.15 0.00 0.09 -0.04 2.70 2.90 1o1xA1 HIS 9 H 0.33 0.13 0.16 -0.55 8.41 8.49 1o1xA1 HIS 9 HA -0.03 0.23 0.56 -0.75 4.63 4.63 1o1xA1 HIS 9 HB2 -0.04 0.15 -0.10 -0.04 3.26 3.22 1o1xA1 HIS 9 HB3 -0.07 0.32 -0.11 -0.04 3.20 3.31 1o1xA1 HIS 9 HD2 -0.00 0.10 -0.07 -0.04 6.97 6.95 1o1xA1 HIS 9 HE1 0.05 0.16 0.21 -0.04 7.75 8.13 1o1xA1 ALA 10 H -0.68 0.04 -0.07 -0.55 8.40 7.15 1o1xA1 ALA 10 HA -0.14 0.16 0.47 -0.75 4.34 4.07 1o1xA1 ALA 10 HB3 -0.23 0.02 0.13 -0.04 1.41 1.29 1o1xA1 ALA 11 H -0.08 0.13 -0.44 -0.55 8.40 7.47 1o1xA1 ALA 11 HA -0.05 0.26 0.78 -0.75 4.34 4.58 1o1xA1 ALA 11 HB3 -0.06 0.02 -0.13 -0.04 1.41 1.20 1o1xA1 PHE 12 H 0.11 0.35 -0.47 -0.55 8.34 7.78 1o1xA1 PHE 12 HA -0.06 0.08 0.21 -0.75 4.62 4.10 1o1xA1 PHE 12 HB2 -0.04 0.10 -0.00 -0.04 3.15 3.17 1o1xA1 PHE 12 HB3 -0.02 0.03 -0.02 -0.04 3.06 3.01 1o1xA1 PHE 12 HD2 -0.03 0.05 -0.23 -0.04 7.28 7.02 1o1xA1 PHE 12 HE2 0.03 0.05 -0.11 -0.04 7.38 7.32 1o1xA1 PHE 12 HZ 0.05 0.07 -0.13 -0.04 7.32 7.27 1o1xA1 GLU 13 H 0.05 0.19 -0.25 -0.55 8.60 8.05 1o1xA1 GLU 13 HA -0.20 0.09 0.36 -0.75 4.29 3.78 1o1xA1 GLU 13 HB2 0.04 0.02 0.06 -0.04 2.09 2.18 1o1xA1 GLU 13 HB3 -0.02 0.04 0.06 -0.04 1.99 2.03 1o1xA1 GLU 13 HG2 -0.05 -0.02 -0.18 -0.04 2.34 2.05 1o1xA1 GLU 13 HG3 -0.02 0.00 0.01 -0.04 2.34 2.30 1o1xA1 LEU 14 H -0.08 0.15 -0.23 -0.55 8.37 7.67 1o1xA1 LEU 14 HA -0.09 0.04 0.36 -0.75 4.35 3.91 1o1xA1 LEU 14 HB2 -0.09 0.13 0.08 -0.04 1.64 1.72 1o1xA1 LEU 14 HB3 -0.08 0.01 0.04 -0.04 1.64 1.57 1o1xA1 LEU 14 HG -0.08 -0.01 -0.24 -0.04 1.64 1.27 1o1xA1 LEU 14 HD13 -0.17 -0.01 -0.06 -0.04 0.93 0.65 1o1xA1 LEU 14 HD23 -0.11 0.03 -0.23 -0.04 0.89 0.54 1o1xA1 LYS 15 H -0.11 0.50 -0.23 -0.55 8.42 8.02 1o1xA1 LYS 15 HA -0.05 0.02 0.30 -0.75 4.32 3.83 1o1xA1 LYS 15 HB2 -0.07 -0.00 -0.06 -0.04 1.87 1.69 1o1xA1 LYS 15 HB3 -0.17 0.12 0.02 -0.04 1.79 1.71 1o1xA1 LYS 15 HG2 -0.03 -0.03 -0.15 -0.04 1.46 1.21 1o1xA1 LYS 15 HG3 -0.04 -0.05 -0.34 -0.04 1.46 0.99 1o1xA1 LYS 15 HD2 -0.11 0.03 -0.51 -0.04 1.69 1.06 1o1xA1 LYS 15 HD3 -0.01 -0.03 -0.25 -0.04 1.68 1.35 1o1xA1 LYS 15 HE2 -0.04 -0.02 -0.32 -0.04 2.99 2.58 1o1xA1 LYS 15 HE3 -0.01 -0.02 -0.17 -0.04 2.99 2.75 1o1xA1 GLU 16 H -0.34 0.57 -0.20 -0.55 8.60 8.09 1o1xA1 GLU 16 HA -0.15 0.02 0.44 -0.75 4.29 3.85 1o1xA1 GLU 16 HB2 -0.32 0.14 0.13 -0.04 2.09 2.00 1o1xA1 GLU 16 HB3 -0.19 -0.04 -0.02 -0.04 1.99 1.70 1o1xA1 GLU 16 HG2 -1.17 0.15 0.02 -0.04 2.34 1.31 1o1xA1 GLU 16 HG3 -1.01 -0.06 -0.06 -0.04 2.34 1.17 1o1xA1 LYS 17 H -0.07 0.44 -0.17 -0.55 8.42 8.07 1o1xA1 LYS 17 HA 0.06 0.03 0.45 -0.75 4.32 4.11 1o1xA1 LYS 17 HB2 0.02 0.08 0.17 -0.04 1.87 2.10 1o1xA1 LYS 17 HB3 0.22 -0.06 0.01 -0.04 1.79 1.92 1o1xA1 LYS 17 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 1o1xA1 LYS 17 HG3 -0.03 0.15 0.06 -0.04 1.46 1.59 1o1xA1 LYS 17 HD2 -0.07 -0.01 -0.08 -0.04 1.69 1.49 1o1xA1 LYS 17 HD3 -0.06 -0.08 -0.00 -0.04 1.68 1.50 1o1xA1 LYS 17 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1o1xA1 LYS 17 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1o1xA1 VAL 18 H 0.07 0.62 -0.15 -0.55 8.24 8.23 1o1xA1 VAL 18 HA 0.23 0.01 0.36 -0.75 4.13 3.98 1o1xA1 VAL 18 HB 0.04 0.08 0.08 -0.04 2.12 2.27 1o1xA1 VAL 18 HG13 0.08 0.00 -0.20 -0.04 0.97 0.80 1o1xA1 VAL 18 HG23 0.11 0.00 -0.10 -0.04 0.95 0.92 1o1xA1 LYS 19 H 0.01 0.63 -0.11 -0.55 8.42 8.40 1o1xA1 LYS 19 HA 0.02 0.03 0.43 -0.75 4.32 4.05 1o1xA1 LYS 19 HB2 0.01 -0.00 0.05 -0.04 1.87 1.89 1o1xA1 LYS 19 HB3 -0.01 0.09 0.15 -0.04 1.79 1.98 1o1xA1 LYS 19 HG2 0.01 0.01 -0.29 -0.04 1.46 1.14 1o1xA1 LYS 19 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.38 1o1xA1 LYS 19 HD2 0.04 0.00 -0.07 -0.04 1.69 1.62 1o1xA1 LYS 19 HD3 0.03 -0.04 -0.08 -0.04 1.68 1.56 1o1xA1 LYS 19 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1o1xA1 LYS 19 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1o1xA1 ASN 20 H 0.01 0.60 -0.18 -0.55 8.53 8.41 1o1xA1 ASN 20 HA -0.02 0.01 0.38 -0.75 4.76 4.38 1o1xA1 ASN 20 HB2 0.01 0.08 0.13 -0.04 2.88 3.06 1o1xA1 ASN 20 HB3 -0.00 -0.05 0.02 -0.04 2.79 2.72 1o1xA1 ASN 20 HD21 -0.01 -0.07 -0.04 -0.04 7.03 6.87 1o1xA1 ASN 20 HD22 0.00 -0.05 -0.06 -0.04 7.74 7.59 1o1xA1 TYR 21 H 0.01 0.48 -0.25 -0.55 8.29 7.98 1o1xA1 TYR 21 HA -0.29 -0.01 0.45 -0.75 4.56 3.96 1o1xA1 TYR 21 HB2 -1.13 -0.03 0.09 -0.04 3.06 1.95 1o1xA1 TYR 21 HB3 -0.47 0.12 0.17 -0.04 2.98 2.76 1o1xA1 TYR 21 HD2 -0.42 0.01 -0.05 -0.04 7.15 6.65 1o1xA1 TYR 21 HE2 -0.07 0.01 -0.05 -0.04 6.85 6.70 1o1xA1 LEU 22 H -0.02 0.55 -0.14 -0.55 8.37 8.21 1o1xA1 LEU 22 HA -0.23 0.02 0.38 -0.75 4.35 3.77 1o1xA1 LEU 22 HB2 -0.00 0.10 0.12 -0.04 1.64 1.82 1o1xA1 LEU 22 HB3 -0.01 -0.00 -0.09 -0.04 1.64 1.50 1o1xA1 LEU 22 HG 0.08 0.08 0.02 -0.04 1.64 1.79 1o1xA1 LEU 22 HD13 0.06 -0.03 -0.15 -0.04 0.93 0.77 1o1xA1 LEU 22 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 1o1xA1 LEU 23 H -0.05 0.61 -0.03 -0.55 8.37 8.35 1o1xA1 LEU 23 HA -0.04 0.18 0.47 -0.75 4.35 4.21 1o1xA1 LEU 23 HB2 -0.04 0.02 0.13 -0.04 1.64 1.71 1o1xA1 LEU 23 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 1o1xA1 LEU 23 HG -0.01 0.18 0.05 -0.04 1.64 1.82 1o1xA1 LEU 23 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.79 1o1xA1 LEU 23 HD23 -0.00 0.05 0.08 -0.04 0.89 0.98 1o1xA1 GLY 24 H -0.12 0.50 -0.30 -0.55 8.43 7.97 1o1xA1 GLY 24 HA2 -0.09 -0.03 0.44 -0.51 4.01 3.82 1o1xA1 GLY 24 HA3 -0.13 0.02 0.32 -0.51 4.01 3.71 1o1xA1 LYS 25 H -0.21 0.40 -0.39 -0.55 8.42 7.66 1o1xA1 LYS 25 HA -0.16 0.09 0.82 -0.75 4.32 4.31 1o1xA1 LYS 25 HB2 -0.23 0.12 0.13 -0.04 1.87 1.85 1o1xA1 LYS 25 HB3 -0.14 -0.03 0.13 -0.04 1.79 1.71 1o1xA1 LYS 25 HG2 -0.22 -0.05 0.01 -0.04 1.46 1.16 1o1xA1 LYS 25 HG3 -0.44 0.02 -0.09 -0.04 1.46 0.90 1o1xA1 LYS 25 HD2 -0.93 0.00 -0.10 -0.04 1.69 0.62 1o1xA1 LYS 25 HD3 -0.25 0.02 -0.03 -0.04 1.68 1.37 1o1xA1 LYS 25 HE2 -0.10 -0.05 -0.06 -0.04 2.99 2.74 1o1xA1 LYS 25 HE3 -0.09 0.01 -0.03 -0.04 2.99 2.84 1o1xA1 GLY 26 H -0.11 0.46 -0.30 -0.55 8.43 7.93 1o1xA1 GLY 26 HA2 -0.08 0.00 0.30 -0.51 4.01 3.73 1o1xA1 GLY 26 HA3 -0.19 0.01 0.45 -0.51 4.01 3.77 1o1xA1 ILE 27 H -0.05 0.32 -0.14 -0.55 8.25 7.83 1o1xA1 ILE 27 HA 0.06 0.29 0.75 -0.75 4.18 4.52 1o1xA1 ILE 27 HB -0.02 -0.02 0.02 -0.04 1.89 1.82 1o1xA1 ILE 27 HG12 0.05 0.08 0.02 -0.04 1.49 1.60 1o1xA1 ILE 27 HG13 0.00 0.03 -0.16 -0.04 1.21 1.05 1o1xA1 ILE 27 HG23 0.05 0.03 -0.16 -0.04 0.93 0.81 1o1xA1 ILE 27 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 1o1xA1 GLU 28 H 0.07 0.32 0.28 -0.55 8.60 8.73 1o1xA1 GLU 28 HA 0.04 0.02 0.60 -0.75 4.29 4.20 1o1xA1 GLU 28 HB2 0.07 0.05 0.15 -0.04 2.09 2.31 1o1xA1 GLU 28 HB3 0.06 -0.01 0.24 -0.04 1.99 2.25 1o1xA1 GLU 28 HG2 0.04 -0.02 -0.22 -0.04 2.34 2.10 1o1xA1 GLU 28 HG3 0.04 -0.01 0.02 -0.04 2.34 2.34 1o1xA1 VAL 29 H 0.03 0.20 0.20 -0.55 8.24 8.12 1o1xA1 VAL 29 HA 0.05 0.31 1.06 -0.75 4.13 4.80 1o1xA1 VAL 29 HB 0.02 -0.05 0.08 -0.04 2.12 2.14 1o1xA1 VAL 29 HG13 0.05 -0.04 -0.21 -0.04 0.97 0.72 1o1xA1 VAL 29 HG23 0.03 0.07 -0.24 -0.04 0.95 0.76 1o1xA1 GLU 30 H 0.06 0.75 0.34 -0.55 8.60 9.20 1o1xA1 GLU 30 HA -0.02 0.12 0.91 -0.75 4.29 4.54 1o1xA1 GLU 30 HB2 0.05 0.06 0.16 -0.04 2.09 2.32 1o1xA1 GLU 30 HB3 -0.20 -0.03 -0.02 -0.04 1.99 1.69 1o1xA1 GLU 30 HG2 -0.04 -0.01 0.05 -0.04 2.34 2.29 1o1xA1 GLU 30 HG3 0.01 0.01 -0.12 -0.04 2.34 2.20 1o1xA1 ASP 31 H 0.00 0.22 0.06 -0.55 8.40 8.14 1o1xA1 ASP 31 HA 0.08 0.18 0.82 -0.75 4.63 4.95 1o1xA1 ASP 31 HB2 0.08 0.03 -0.02 -0.04 2.71 2.77 1o1xA1 ASP 31 HB3 0.15 0.01 0.17 -0.04 2.70 2.99 1o1xA1 HIS 32 H 0.20 0.75 0.35 -0.55 8.41 9.17 1o1xA1 HIS 32 HA 0.17 0.09 0.56 -0.75 4.63 4.70 1o1xA1 HIS 32 HB2 0.10 0.10 0.09 -0.04 3.26 3.52 1o1xA1 HIS 32 HB3 0.10 -0.08 0.13 -0.04 3.20 3.31 1o1xA1 HIS 32 HD2 0.06 0.07 -0.00 -0.04 6.97 7.05 1o1xA1 HIS 32 HE1 0.03 0.01 -0.07 -0.04 7.75 7.68 1o1xA1 GLY 33 H -0.07 0.04 -0.34 -0.55 8.43 7.51 1o1xA1 GLY 33 HA2 -1.04 0.12 0.03 -0.51 4.01 2.62 1o1xA1 GLY 33 HA3 -0.76 0.07 0.63 -0.51 4.01 3.44 1o1xA1 THR 34 H -0.62 0.48 0.20 -0.55 8.28 7.80 1o1xA1 THR 34 HA -0.46 0.10 0.37 -0.75 4.39 3.65 1o1xA1 THR 34 HB -0.84 0.03 0.13 -0.04 4.32 3.60 1o1xA1 THR 34 HG23 -0.17 0.04 -0.23 -0.04 1.22 0.83 1o1xA1 TYR 35 H -0.06 0.12 0.13 -0.55 8.29 7.93 1o1xA1 TYR 35 HA 0.21 0.24 0.74 -0.75 4.56 5.01 1o1xA1 TYR 35 HB2 0.01 -0.01 0.05 -0.04 3.06 3.07 1o1xA1 TYR 35 HB3 0.05 0.04 0.14 -0.04 2.98 3.17 1o1xA1 TYR 35 HD2 0.10 0.01 -0.04 -0.04 7.15 7.17 1o1xA1 TYR 35 HE2 0.08 0.06 -0.10 -0.04 6.85 6.85 1o1xA1 SER 36 H -0.30 0.12 -0.00 -0.55 8.46 7.74 1o1xA1 SER 36 HA -0.82 0.19 0.41 -0.75 4.49 3.52 1o1xA1 SER 36 HB2 -0.19 -0.05 0.18 -0.04 3.95 3.86 1o1xA1 SER 36 HB3 -0.13 0.15 -0.11 -0.04 3.93 3.81 1o1xA1 GLU 37 H -0.28 0.18 0.12 -0.55 8.60 8.07 1o1xA1 GLU 37 HA -0.08 0.19 0.81 -0.75 4.29 4.44 1o1xA1 GLU 37 HB2 -0.06 0.01 0.10 -0.04 2.09 2.10 1o1xA1 GLU 37 HB3 0.02 0.02 0.15 -0.04 1.99 2.13 1o1xA1 GLU 37 HG2 0.08 0.11 -0.00 -0.04 2.34 2.49 1o1xA1 GLU 37 HG3 -0.09 -0.04 -0.09 -0.04 2.34 2.07 1o1xA1 GLU 38 H -0.12 -0.01 -0.22 -0.55 8.60 7.70 1o1xA1 GLU 38 HA -0.09 0.06 0.49 -0.75 4.29 4.00 1o1xA1 GLU 38 HB2 -0.06 0.00 0.07 -0.04 2.09 2.06 1o1xA1 GLU 38 HB3 -0.07 0.00 0.01 -0.04 1.99 1.89 1o1xA1 GLU 38 HG2 -0.07 0.15 -0.26 -0.04 2.34 2.12 1o1xA1 GLU 38 HG3 -0.08 -0.07 0.07 -0.04 2.34 2.22 1o1xA1 SER 39 H -0.19 0.10 0.18 -0.55 8.46 8.00 1o1xA1 SER 39 HA -1.37 -0.04 0.35 -0.75 4.49 2.67 1o1xA1 SER 39 HB2 -0.31 0.03 0.16 -0.04 3.95 3.79 1o1xA1 SER 39 HB3 -0.19 0.00 0.18 -0.04 3.93 3.88 1o1xA1 VAL 40 H -0.23 0.05 0.32 -0.55 8.24 7.83 1o1xA1 VAL 40 HA 0.02 0.22 0.69 -0.75 4.13 4.30 1o1xA1 VAL 40 HB 0.30 -0.04 0.16 -0.04 2.12 2.49 1o1xA1 VAL 40 HG13 0.05 0.07 -0.15 -0.04 0.97 0.91 1o1xA1 VAL 40 HG23 0.03 -0.03 -0.03 -0.04 0.95 0.89 1o1xA1 ASP 41 H 0.13 0.23 0.16 -0.55 8.40 8.38 1o1xA1 ASP 41 HA 0.04 0.16 0.97 -0.75 4.63 5.04 1o1xA1 ASP 41 HB2 -0.03 0.00 0.18 -0.04 2.71 2.82 1o1xA1 ASP 41 HB3 -0.14 0.04 0.05 -0.04 2.70 2.61 1o1xA1 TYR 42 H 0.05 0.18 0.20 -0.55 8.29 8.17 1o1xA1 TYR 42 HA 0.18 0.03 0.18 -0.75 4.56 4.19 1o1xA1 TYR 42 HB2 0.06 0.03 -0.01 -0.04 3.06 3.09 1o1xA1 TYR 42 HB3 0.04 -0.03 0.13 -0.04 2.98 3.07 1o1xA1 TYR 42 HD2 0.04 0.02 -0.02 -0.04 7.15 7.15 1o1xA1 TYR 42 HE2 0.03 0.11 0.06 -0.04 6.85 7.00 1o1xA1 PRO 43 HA 0.12 0.06 0.46 -0.51 4.44 4.56 1o1xA1 PRO 43 HB2 -0.07 0.07 -0.03 -0.04 2.28 2.21 1o1xA1 PRO 43 HB3 0.01 0.11 0.07 -0.04 2.02 2.17 1o1xA1 PRO 43 HG2 -0.30 0.09 0.03 -0.04 2.03 1.81 1o1xA1 PRO 43 HG3 -0.29 0.06 0.06 -0.04 2.03 1.82 1o1xA1 PRO 43 HD2 -0.34 0.08 -0.21 -0.04 3.68 3.17 1o1xA1 PRO 43 HD3 -1.52 -0.01 0.07 -0.04 3.65 2.15 1o1xA1 ASP 44 H -0.03 0.34 -0.19 -0.55 8.40 7.97 1o1xA1 ASP 44 HA -0.12 0.09 0.40 -0.75 4.63 4.24 1o1xA1 ASP 44 HB2 -0.19 0.09 0.14 -0.04 2.71 2.70 1o1xA1 ASP 44 HB3 -0.37 0.03 0.04 -0.04 2.70 2.36 1o1xA1 TYR 45 H 0.13 0.24 -0.33 -0.55 8.29 7.79 1o1xA1 TYR 45 HA -0.00 0.15 0.47 -0.75 4.56 4.42 1o1xA1 TYR 45 HB2 0.05 -0.02 -0.08 -0.04 3.06 2.97 1o1xA1 TYR 45 HB3 0.02 0.01 -0.14 -0.04 2.98 2.83 1o1xA1 TYR 45 HD2 0.02 0.07 -0.23 -0.04 7.15 6.97 1o1xA1 TYR 45 HE2 -0.04 0.01 -0.01 -0.04 6.85 6.78 1o1xA1 ALA 46 H 0.14 0.41 -0.03 -0.55 8.40 8.37 1o1xA1 ALA 46 HA 0.05 0.03 0.38 -0.75 4.34 4.05 1o1xA1 ALA 46 HB3 0.12 0.03 -0.05 -0.04 1.41 1.47 1o1xA1 LYS 47 H -0.02 0.40 -0.39 -0.55 8.42 7.86 1o1xA1 LYS 47 HA -0.18 0.05 0.16 -0.75 4.32 3.59 1o1xA1 LYS 47 HB2 -0.08 0.15 0.06 -0.04 1.87 1.96 1o1xA1 LYS 47 HB3 -0.10 -0.02 -0.04 -0.04 1.79 1.59 1o1xA1 LYS 47 HG2 0.07 0.00 -0.02 -0.04 1.46 1.47 1o1xA1 LYS 47 HG3 0.05 0.13 0.03 -0.04 1.46 1.63 1o1xA1 LYS 47 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 1o1xA1 LYS 47 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1o1xA1 LYS 47 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.92 1o1xA1 LYS 47 HE3 0.15 0.03 -0.04 -0.04 2.99 3.10 1o1xA1 LYS 48 H -0.12 0.24 -0.29 -0.55 8.42 7.70 1o1xA1 LYS 48 HA -0.16 0.05 0.42 -0.75 4.32 3.89 1o1xA1 LYS 48 HB2 -0.13 0.09 0.08 -0.04 1.87 1.88 1o1xA1 LYS 48 HB3 -0.19 -0.01 0.01 -0.04 1.79 1.56 1o1xA1 LYS 48 HG2 -0.07 -0.04 0.04 -0.04 1.46 1.34 1o1xA1 LYS 48 HG3 -0.16 0.22 0.15 -0.04 1.46 1.63 1o1xA1 LYS 48 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 1o1xA1 LYS 48 HD3 0.12 0.02 0.06 -0.04 1.68 1.84 1o1xA1 LYS 48 HE2 -0.49 -0.06 -0.09 -0.04 2.99 2.31 1o1xA1 LYS 48 HE3 -0.12 -0.01 0.00 -0.04 2.99 2.82 1o1xA1 VAL 49 H -0.16 0.39 -0.19 -0.55 8.24 7.74 1o1xA1 VAL 49 HA -0.29 0.06 0.49 -0.75 4.13 3.63 1o1xA1 VAL 49 HB -0.05 0.05 0.05 -0.04 2.12 2.13 1o1xA1 VAL 49 HG13 0.00 -0.00 -0.14 -0.04 0.97 0.78 1o1xA1 VAL 49 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.67 1o1xA1 VAL 50 H -0.13 0.62 -0.08 -0.55 8.24 8.10 1o1xA1 VAL 50 HA -0.10 0.02 0.38 -0.75 4.13 3.68 1o1xA1 VAL 50 HB -0.33 0.03 0.09 -0.04 2.12 1.87 1o1xA1 VAL 50 HG13 -0.60 0.00 -0.19 -0.04 0.97 0.14 1o1xA1 VAL 50 HG23 -0.05 0.03 -0.01 -0.04 0.95 0.88 1o1xA1 GLN 51 H -0.19 0.58 -0.23 -0.55 8.47 8.08 1o1xA1 GLN 51 HA -0.12 0.02 0.35 -0.75 4.36 3.86 1o1xA1 GLN 51 HB2 -0.12 -0.02 0.08 -0.04 2.15 2.05 1o1xA1 GLN 51 HB3 -0.12 0.12 0.15 -0.04 2.02 2.12 1o1xA1 GLN 51 HG2 -0.04 0.00 -0.04 -0.04 2.40 2.28 1o1xA1 GLN 51 HG3 -0.04 0.00 -0.31 -0.04 2.39 2.00 1o1xA1 GLN 51 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 1o1xA1 GLN 51 HE22 -0.01 0.01 -0.07 -0.04 7.69 7.57 1o1xA1 SER 52 H -0.12 0.35 -0.39 -0.55 8.46 7.75 1o1xA1 SER 52 HA -0.00 0.00 0.38 -0.75 4.49 4.12 1o1xA1 SER 52 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 1o1xA1 SER 52 HB3 -0.05 0.11 0.12 -0.04 3.93 4.08 1o1xA1 ILE 53 H -0.05 0.50 -0.17 -0.55 8.25 7.99 1o1xA1 ILE 53 HA -0.02 0.13 0.44 -0.75 4.18 3.98 1o1xA1 ILE 53 HB -0.03 0.04 0.12 -0.04 1.89 1.98 1o1xA1 ILE 53 HG12 -0.00 0.10 -0.09 -0.04 1.49 1.46 1o1xA1 ILE 53 HG13 0.03 -0.07 -0.13 -0.04 1.21 1.00 1o1xA1 ILE 53 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.75 1o1xA1 ILE 53 HD13 0.02 0.01 -0.48 -0.04 0.88 0.39 1o1xA1 LEU 54 H -0.06 0.65 -0.01 -0.55 8.37 8.40 1o1xA1 LEU 54 HA -0.02 0.08 0.40 -0.75 4.35 4.05 1o1xA1 LEU 54 HB2 -0.06 0.00 0.08 -0.04 1.64 1.62 1o1xA1 LEU 54 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.55 1o1xA1 LEU 54 HG -0.06 0.11 0.02 -0.04 1.64 1.67 1o1xA1 LEU 54 HD13 -0.04 -0.04 -0.07 -0.04 0.93 0.74 1o1xA1 LEU 54 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1o1xA1 SER 55 H -0.03 0.44 -0.34 -0.55 8.46 7.99 1o1xA1 SER 55 HA -0.01 0.08 0.63 -0.75 4.49 4.43 1o1xA1 SER 55 HB2 -0.01 0.00 0.11 -0.04 3.95 4.01 1o1xA1 SER 55 HB3 -0.02 0.00 0.07 -0.04 3.93 3.95 1o1xA1 ASN 56 H -0.02 0.45 -0.53 -0.55 8.53 7.89 1o1xA1 ASN 56 HA -0.03 0.17 0.37 -0.75 4.76 4.51 1o1xA1 ASN 56 HB2 -0.02 -0.00 -0.06 -0.04 2.88 2.75 1o1xA1 ASN 56 HB3 -0.01 0.08 0.08 -0.04 2.79 2.89 1o1xA1 ASN 56 HD21 -0.02 -0.06 0.04 -0.04 7.03 6.95 1o1xA1 ASN 56 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.72 1o1xA1 GLU 57 H -0.00 0.49 -0.12 -0.55 8.60 8.42 1o1xA1 GLU 57 HA 0.01 0.13 0.80 -0.75 4.29 4.47 1o1xA1 GLU 57 HB2 0.03 0.02 0.07 -0.04 2.09 2.16 1o1xA1 GLU 57 HB3 0.04 -0.10 0.04 -0.04 1.99 1.93 1o1xA1 GLU 57 HG2 0.01 0.14 -0.18 -0.04 2.34 2.27 1o1xA1 GLU 57 HG3 0.02 -0.09 -0.03 -0.04 2.34 2.20 1o1xA1 ALA 58 H -0.00 0.38 -0.04 -0.55 8.40 8.19 1o1xA1 ALA 58 HA 0.03 0.07 0.41 -0.75 4.34 4.10 1o1xA1 ALA 58 HB3 0.06 0.01 -0.19 -0.04 1.41 1.25 1o1xA1 ASP 59 H 0.00 0.41 0.27 -0.55 8.40 8.53 1o1xA1 ASP 59 HA -0.20 0.13 0.72 -0.75 4.63 4.53 1o1xA1 ASP 59 HB2 -0.04 0.01 0.22 -0.04 2.71 2.87 1o1xA1 ASP 59 HB3 -0.38 0.05 0.08 -0.04 2.70 2.41 1o1xA1 PHE 60 H 0.11 0.35 0.29 -0.55 8.34 8.53 1o1xA1 PHE 60 HA 0.11 0.37 0.91 -0.75 4.62 5.25 1o1xA1 PHE 60 HB2 0.14 -0.11 -0.03 -0.04 3.15 3.10 1o1xA1 PHE 60 HB3 0.26 0.03 -0.02 -0.04 3.06 3.28 1o1xA1 PHE 60 HD2 0.16 -0.06 -0.03 -0.04 7.28 7.32 1o1xA1 PHE 60 HE2 -0.07 0.08 0.01 -0.04 7.38 7.36 1o1xA1 PHE 60 HZ -0.07 -0.01 -0.02 -0.04 7.32 7.19 1o1xA1 GLY 61 H 0.25 0.69 0.45 -0.55 8.43 9.26 1o1xA1 GLY 61 HA2 0.10 0.28 1.08 -0.51 4.01 4.96 1o1xA1 GLY 61 HA3 0.08 -0.05 0.38 -0.51 4.01 3.90 1o1xA1 ILE 62 H 0.05 0.65 0.38 -0.55 8.25 8.78 1o1xA1 ILE 62 HA -0.09 0.32 0.80 -0.75 4.18 4.46 1o1xA1 ILE 62 HB 0.01 -0.08 0.10 -0.04 1.89 1.88 1o1xA1 ILE 62 HG12 -0.14 0.05 -0.00 -0.04 1.49 1.36 1o1xA1 ILE 62 HG13 0.02 -0.01 -0.53 -0.04 1.21 0.66 1o1xA1 ILE 62 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 1o1xA1 ILE 62 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 1o1xA1 LEU 63 H -0.06 0.70 0.32 -0.55 8.37 8.78 1o1xA1 LEU 63 HA 0.01 0.33 1.04 -0.75 4.35 4.97 1o1xA1 LEU 63 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.60 1o1xA1 LEU 63 HB3 0.01 -0.09 -0.08 -0.04 1.64 1.44 1o1xA1 LEU 63 HG 0.01 0.01 -0.31 -0.04 1.64 1.31 1o1xA1 LEU 63 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.81 1o1xA1 LEU 63 HD23 0.05 0.02 -0.11 -0.04 0.89 0.80 1o1xA1 LEU 64 H -0.01 0.49 0.30 -0.55 8.37 8.60 1o1xA1 LEU 64 HA -0.06 0.40 0.96 -0.75 4.35 4.90 1o1xA1 LEU 64 HB2 -0.05 -0.04 0.08 -0.04 1.64 1.60 1o1xA1 LEU 64 HB3 -0.06 -0.06 0.09 -0.04 1.64 1.57 1o1xA1 LEU 64 HG -0.06 0.10 -0.34 -0.04 1.64 1.30 1o1xA1 LEU 64 HD13 -0.03 0.01 -0.24 -0.04 0.93 0.63 1o1xA1 LEU 64 HD23 -0.06 -0.00 -0.24 -0.04 0.89 0.55 1o1xA1 GLY 66 HA2 -0.08 0.04 0.18 -0.51 4.01 3.63 1o1xA1 GLY 66 HA3 -0.08 0.09 0.20 -0.51 4.01 3.71 1o1xA1 THR 67 H -0.10 0.07 0.17 -0.55 8.28 7.87 1o1xA1 THR 67 HA -0.06 0.26 0.97 -0.75 4.39 4.81 1o1xA1 THR 67 HB -0.05 0.12 0.11 -0.04 4.32 4.45 1o1xA1 THR 67 HG23 -0.05 0.03 -0.08 -0.04 1.22 1.08 1o1xA1 GLY 68 H -0.11 0.04 0.03 -0.55 8.43 7.84 1o1xA1 GLY 68 HA2 -0.10 0.05 0.18 -0.51 4.01 3.64 1o1xA1 GLY 68 HA3 -0.08 0.26 0.44 -0.51 4.01 4.12 1o1xA1 LEU 69 H -0.11 -0.05 -0.42 -0.55 8.37 7.23 1o1xA1 LEU 69 HA -0.07 0.19 0.15 -0.75 4.35 3.86 1o1xA1 LEU 69 HB2 -0.10 -0.13 0.05 -0.04 1.64 1.41 1o1xA1 LEU 69 HB3 -0.06 0.07 -0.06 -0.04 1.64 1.55 1o1xA1 LEU 69 HG -0.06 0.02 -0.09 -0.04 1.64 1.47 1o1xA1 LEU 69 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.83 1o1xA1 LEU 69 HD23 -0.03 0.03 -0.07 -0.04 0.89 0.78 1o1xA1 GLY 70 H -0.34 -0.04 -0.12 -0.55 8.43 7.38 1o1xA1 GLY 70 HA2 -0.28 0.11 0.22 -0.51 4.01 3.55 1o1xA1 GLY 70 HA3 -1.40 -0.02 0.18 -0.51 4.01 2.26 1o1xA1 SER 72 HA 0.00 -0.06 0.18 -0.75 4.49 3.85 1o1xA1 SER 72 HB2 -0.01 0.00 0.02 -0.04 3.95 3.92 1o1xA1 SER 72 HB3 -0.03 0.00 0.03 -0.04 3.93 3.88 1o1xA1 ILE 73 H -0.01 0.49 -0.89 -0.55 8.25 7.29 1o1xA1 ILE 73 HA 0.02 0.10 0.50 -0.75 4.18 4.05 1o1xA1 ILE 73 HB 0.06 0.02 0.16 -0.04 1.89 2.08 1o1xA1 ILE 73 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.42 1o1xA1 ILE 73 HG13 -0.00 0.09 -0.05 -0.04 1.21 1.20 1o1xA1 ILE 73 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.82 1o1xA1 ILE 73 HD13 0.01 -0.05 -0.13 -0.04 0.88 0.67 1o1xA1 ALA 74 H 0.11 0.64 0.33 -0.55 8.40 8.93 1o1xA1 ALA 74 HA 0.09 0.06 0.25 -0.75 4.34 4.00 1o1xA1 ALA 74 HB3 0.20 -0.03 0.05 -0.04 1.41 1.59 1o1xA1 ALA 75 H 0.09 0.13 -0.32 -0.55 8.40 7.77 1o1xA1 ALA 75 HA 0.21 0.07 0.26 -0.75 4.34 4.13 1o1xA1 ALA 75 HB3 0.07 0.01 -0.07 -0.04 1.41 1.38 1o1xA1 ASN 76 H 0.07 0.28 -0.37 -0.55 8.53 7.96 1o1xA1 ASN 76 HA 0.07 0.16 0.43 -0.75 4.76 4.67 1o1xA1 ASN 76 HB2 0.03 0.21 0.18 -0.04 2.88 3.25 1o1xA1 ASN 76 HB3 0.02 -0.02 0.16 -0.04 2.79 2.91 1o1xA1 ASN 76 HD21 0.03 0.38 0.21 -0.04 7.03 7.61 1o1xA1 ASN 76 HD22 0.02 0.27 0.16 -0.04 7.74 8.15 1o1xA1 ARG 77 H 0.01 0.25 -0.59 -0.55 8.46 7.58 1o1xA1 ARG 77 HA -0.12 0.04 0.55 -0.75 4.34 4.06 1o1xA1 ARG 77 HB2 -0.37 0.20 0.08 -0.04 1.90 1.76 1o1xA1 ARG 77 HB3 -0.49 -0.09 0.02 -0.04 1.80 1.21 1o1xA1 ARG 77 HG2 -0.05 0.14 0.02 -0.04 1.67 1.74 1o1xA1 ARG 77 HG3 -0.10 -0.11 0.03 -0.04 1.67 1.46 1o1xA1 ARG 77 HD2 -0.13 -0.03 0.05 -0.04 3.22 3.06 1o1xA1 ARG 77 HD3 -0.08 0.05 0.03 -0.04 3.22 3.18 1o1xA1 TYR 78 H 0.11 0.32 -0.33 -0.55 8.29 7.84 1o1xA1 TYR 78 HA 0.00 0.05 0.66 -0.75 4.56 4.51 1o1xA1 TYR 78 HB2 0.00 0.07 0.09 -0.04 3.06 3.19 1o1xA1 TYR 78 HB3 -0.00 0.08 -0.05 -0.04 2.98 2.97 1o1xA1 TYR 78 HD2 0.00 0.13 0.01 -0.04 7.15 7.25 1o1xA1 TYR 78 HE2 -0.00 -0.02 -0.06 -0.04 6.85 6.72 1o1xA1 ARG 79 H 0.06 0.09 0.18 -0.55 8.46 8.24 1o1xA1 ARG 79 HA 0.04 0.09 0.52 -0.75 4.34 4.24 1o1xA1 ARG 79 HB2 0.04 -0.05 0.17 -0.04 1.90 2.02 1o1xA1 ARG 79 HB3 0.03 0.03 0.10 -0.04 1.80 1.91 1o1xA1 ARG 79 HG2 0.01 0.06 0.11 -0.04 1.67 1.81 1o1xA1 ARG 79 HG3 0.00 -0.00 0.11 -0.04 1.67 1.74 1o1xA1 ARG 79 HD2 0.00 -0.04 0.09 -0.04 3.22 3.23 1o1xA1 ARG 79 HD3 0.01 -0.07 0.09 -0.04 3.22 3.21 1o1xA1 GLY 80 H 0.03 0.16 0.16 -0.55 8.43 8.23 1o1xA1 GLY 80 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 1o1xA1 GLY 80 HA3 0.02 0.13 0.61 -0.51 4.01 4.26 1o1xA1 ILE 81 H 0.06 0.50 -0.24 -0.55 8.25 8.03 1o1xA1 ILE 81 HA 0.04 0.10 0.81 -0.75 4.18 4.37 1o1xA1 ILE 81 HB 0.12 0.21 0.12 -0.04 1.89 2.30 1o1xA1 ILE 81 HG12 0.08 0.08 -0.27 -0.04 1.49 1.33 1o1xA1 ILE 81 HG13 0.07 -0.06 -0.03 -0.04 1.21 1.15 1o1xA1 ILE 81 HG23 0.07 -0.07 -0.27 -0.04 0.93 0.63 1o1xA1 ILE 81 HD13 -0.00 0.02 -0.10 -0.04 0.88 0.76 1o1xA1 ARG 82 H 0.05 0.15 0.03 -0.55 8.46 8.14 1o1xA1 ARG 82 HA 0.04 0.16 0.72 -0.75 4.34 4.51 1o1xA1 ARG 82 HB2 0.02 0.01 0.16 -0.04 1.90 2.04 1o1xA1 ARG 82 HB3 0.02 0.02 0.05 -0.04 1.80 1.85 1o1xA1 ARG 82 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 1o1xA1 ARG 82 HG3 0.00 -0.07 -0.52 -0.04 1.67 1.04 1o1xA1 ARG 82 HD2 -0.04 0.11 0.04 -0.04 3.22 3.29 1o1xA1 ARG 82 HD3 -0.03 -0.07 -0.03 -0.04 3.22 3.05 1o1xA1 ALA 83 H 0.05 0.26 -0.05 -0.55 8.40 8.11 1o1xA1 ALA 83 HA 0.07 0.27 0.88 -0.75 4.34 4.81 1o1xA1 ALA 83 HB3 0.04 -0.00 -0.09 -0.04 1.41 1.32 1o1xA1 ALA 84 H 0.03 0.72 0.33 -0.55 8.40 8.94 1o1xA1 ALA 84 HA 0.02 0.14 0.81 -0.75 4.34 4.55 1o1xA1 ALA 84 HB3 0.10 0.02 0.00 -0.04 1.41 1.49 1o1xA1 LEU 85 H -0.02 0.20 0.15 -0.55 8.37 8.16 1o1xA1 LEU 85 HA -0.07 0.21 0.62 -0.75 4.35 4.36 1o1xA1 LEU 85 HB2 -0.04 0.05 0.04 -0.04 1.64 1.66 1o1xA1 LEU 85 HB3 -0.03 -0.02 0.18 -0.04 1.64 1.72 1o1xA1 LEU 85 HG -0.04 -0.04 -0.17 -0.04 1.64 1.34 1o1xA1 LEU 85 HD13 -0.06 0.06 -0.12 -0.04 0.93 0.77 1o1xA1 LEU 85 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.66 1o1xA1 CYS 86 H -0.09 0.62 0.38 -0.55 8.50 8.86 1o1xA1 CYS 86 HA -0.13 0.08 0.96 -0.75 4.58 4.73 1o1xA1 CYS 86 HB2 -0.09 -0.01 0.14 -0.04 2.97 2.97 1o1xA1 CYS 86 HB3 -0.11 0.09 0.04 -0.04 2.97 2.94 1o1xA1 LEU 87 H -0.17 0.14 0.16 -0.55 8.37 7.94 1o1xA1 LEU 87 HA -0.01 0.19 0.85 -0.75 4.35 4.62 1o1xA1 LEU 87 HB2 0.05 0.00 0.06 -0.04 1.64 1.71 1o1xA1 LEU 87 HB3 0.18 0.00 -0.00 -0.04 1.64 1.77 1o1xA1 LEU 87 HG 0.01 -0.01 0.04 -0.04 1.64 1.63 1o1xA1 LEU 87 HD13 -0.03 0.03 -0.26 -0.04 0.93 0.62 1o1xA1 LEU 87 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.87 1o1xA1 PHE 88 H -0.31 0.20 0.09 -0.55 8.34 7.77 1o1xA1 PHE 88 HA 0.05 0.15 0.31 -0.75 4.62 4.38 1o1xA1 PHE 88 HB2 0.07 -0.00 0.15 -0.04 3.15 3.32 1o1xA1 PHE 88 HB3 0.03 0.13 0.10 -0.04 3.06 3.29 1o1xA1 PHE 88 HD2 0.02 -0.05 -0.18 -0.04 7.28 7.03 1o1xA1 PHE 88 HE2 0.01 0.02 -0.02 -0.04 7.38 7.34 1o1xA1 PHE 88 HZ 0.01 0.04 -0.02 -0.04 7.32 7.30 1o1xA1 PRO 89 HA 0.08 0.14 0.37 -0.51 4.44 4.53 1o1xA1 PRO 89 HB2 0.14 -0.02 0.03 -0.04 2.28 2.39 1o1xA1 PRO 89 HB3 0.14 0.14 -0.02 -0.04 2.02 2.24 1o1xA1 PRO 89 HG2 0.34 0.04 0.00 -0.04 2.03 2.37 1o1xA1 PRO 89 HG3 0.32 0.05 -0.19 -0.04 2.03 2.16 1o1xA1 PRO 89 HD2 0.33 0.08 0.16 -0.04 3.68 4.21 1o1xA1 PRO 89 HD3 0.32 0.14 0.16 -0.04 3.65 4.22 1o1xA1 ASP 90 H 0.25 0.08 -0.18 -0.55 8.40 7.99 1o1xA1 ASP 90 HA 0.02 0.09 0.33 -0.75 4.63 4.32 1o1xA1 ASP 90 HB2 0.33 0.01 0.06 -0.04 2.71 3.07 1o1xA1 ASP 90 HB3 0.08 0.02 0.11 -0.04 2.70 2.87 1o1xA1 ALA 92 HA 0.14 -0.07 0.29 -0.75 4.34 3.96 1o1xA1 ALA 92 HB3 0.14 0.01 0.04 -0.04 1.41 1.56 1o1xA1 ARG 93 H -0.01 0.57 -0.65 -0.55 8.46 7.82 1o1xA1 ARG 93 HA -0.04 0.13 0.42 -0.75 4.34 4.09 1o1xA1 ARG 93 HB2 -0.01 0.01 0.02 -0.04 1.90 1.88 1o1xA1 ARG 93 HB3 -0.03 0.02 0.14 -0.04 1.80 1.89 1o1xA1 ARG 93 HG2 -0.08 -0.04 -0.23 -0.04 1.67 1.28 1o1xA1 ARG 93 HG3 -0.04 0.05 0.00 -0.04 1.67 1.64 1o1xA1 ARG 93 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1o1xA1 ARG 93 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 1o1xA1 LEU 94 H -0.10 0.61 0.27 -0.55 8.37 8.60 1o1xA1 LEU 94 HA -0.32 0.01 0.51 -0.75 4.35 3.80 1o1xA1 LEU 94 HB2 -0.13 0.07 0.09 -0.04 1.64 1.64 1o1xA1 LEU 94 HB3 -0.22 -0.04 0.02 -0.04 1.64 1.35 1o1xA1 LEU 94 HG -0.15 0.08 0.08 -0.04 1.64 1.62 1o1xA1 LEU 94 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 1o1xA1 LEU 94 HD23 -0.57 -0.01 0.00 -0.04 0.89 0.27 1o1xA1 ALA 95 H -0.04 0.19 -0.24 -0.55 8.40 7.76 1o1xA1 ALA 95 HA 0.01 -0.01 0.35 -0.75 4.34 3.94 1o1xA1 ALA 95 HB3 0.12 0.06 0.04 -0.04 1.41 1.59 1o1xA1 ARG 96 H -0.09 0.48 -0.35 -0.55 8.46 7.95 1o1xA1 ARG 96 HA -0.14 -0.03 0.59 -0.75 4.34 4.02 1o1xA1 ARG 96 HB2 -0.14 0.05 0.16 -0.04 1.90 1.94 1o1xA1 ARG 96 HB3 -0.13 0.17 -0.14 -0.04 1.80 1.66 1o1xA1 ARG 96 HG2 -0.60 -0.11 0.05 -0.04 1.67 0.97 1o1xA1 ARG 96 HG3 -0.51 0.12 0.16 -0.04 1.67 1.39 1o1xA1 ARG 96 HD2 -0.67 -0.03 -0.03 -0.04 3.22 2.45 1o1xA1 ARG 96 HD3 -1.86 -0.02 0.01 -0.04 3.22 1.30 1o1xA1 SER 97 H -0.05 0.63 0.13 -0.55 8.46 8.61 1o1xA1 SER 97 HA 0.09 0.21 0.49 -0.75 4.49 4.53 1o1xA1 SER 97 HB2 -0.21 -0.07 0.17 -0.04 3.95 3.80 1o1xA1 SER 97 HB3 0.05 -0.11 0.01 -0.04 3.93 3.84 1o1xA1 HIS 98 H 0.01 0.61 -0.02 -0.55 8.41 8.46 1o1xA1 HIS 98 HA -0.67 0.09 0.88 -0.75 4.63 4.18 1o1xA1 HIS 98 HB2 -0.10 0.13 0.08 -0.04 3.26 3.34 1o1xA1 HIS 98 HB3 -0.17 -0.04 0.00 -0.04 3.20 2.95 1o1xA1 HIS 98 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.92 1o1xA1 HIS 98 HE1 0.03 -0.00 -0.05 -0.04 7.75 7.68 1o1xA1 ASN 99 H 0.05 0.31 -0.08 -0.55 8.53 8.27 1o1xA1 ASN 99 HA 0.05 0.15 0.81 -0.75 4.76 5.02 1o1xA1 ASN 99 HB2 0.02 0.16 0.12 -0.04 2.88 3.14 1o1xA1 ASN 99 HB3 0.02 -0.03 0.10 -0.04 2.79 2.84 1o1xA1 ASN 99 HD21 0.07 -0.06 -0.11 -0.04 7.03 6.90 1o1xA1 ASN 99 HD22 0.06 0.05 -0.08 -0.04 7.74 7.74 1o1xA1 ASN 100 H -0.05 0.15 -0.25 -0.55 8.53 7.82 1o1xA1 ASN 100 HA -0.25 0.16 0.38 -0.75 4.76 4.29 1o1xA1 ASN 100 HB2 -2.20 -0.11 -0.09 -0.04 2.88 0.44 1o1xA1 ASN 100 HB3 -0.58 0.07 0.06 -0.04 2.79 2.29 1o1xA1 ASN 100 HD21 -0.17 -0.01 0.03 -0.04 7.03 6.84 1o1xA1 ASN 100 HD22 -0.44 -0.04 0.01 -0.04 7.74 7.22 1o1xA1 ALA 101 H -0.07 0.32 -0.13 -0.55 8.40 7.98 1o1xA1 ALA 101 HA 0.05 0.03 0.32 -0.75 4.34 3.99 1o1xA1 ALA 101 HB3 0.16 -0.02 -0.05 -0.04 1.41 1.46 1o1xA1 ASN 102 H 0.14 0.20 0.39 -0.55 8.53 8.72 1o1xA1 ASN 102 HA 0.42 0.28 1.03 -0.75 4.76 5.74 1o1xA1 ASN 102 HB2 0.04 0.02 0.23 -0.04 2.88 3.13 1o1xA1 ASN 102 HB3 0.02 0.12 0.09 -0.04 2.79 2.98 1o1xA1 ASN 102 HD21 0.01 0.41 0.28 -0.04 7.03 7.69 1o1xA1 ASN 102 HD22 -0.02 0.02 0.10 -0.04 7.74 7.80 1o1xA1 ILE 103 H 0.24 0.42 0.23 -0.55 8.25 8.60 1o1xA1 ILE 103 HA 0.15 0.25 0.93 -0.75 4.18 4.75 1o1xA1 ILE 103 HB 0.06 -0.10 -0.05 -0.04 1.89 1.77 1o1xA1 ILE 103 HG12 0.08 0.03 -0.04 -0.04 1.49 1.51 1o1xA1 ILE 103 HG13 0.08 -0.01 -0.40 -0.04 1.21 0.84 1o1xA1 ILE 103 HG23 -0.00 -0.04 -0.38 -0.04 0.93 0.47 1o1xA1 ILE 103 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.67 1o1xA1 LEU 104 H -0.27 0.73 0.28 -0.55 8.37 8.56 1o1xA1 LEU 104 HA -0.51 0.18 0.91 -0.75 4.35 4.18 1o1xA1 LEU 104 HB2 -2.37 0.07 0.05 -0.04 1.64 -0.65 1o1xA1 LEU 104 HB3 -0.67 0.04 0.21 -0.04 1.64 1.18 1o1xA1 LEU 104 HG -0.30 -0.11 -0.37 -0.04 1.64 0.82 1o1xA1 LEU 104 HD13 -0.33 0.04 0.04 -0.04 0.93 0.64 1o1xA1 LEU 104 HD23 -0.28 -0.00 -0.14 -0.04 0.89 0.43 1o1xA1 VAL 105 H -0.15 0.77 0.23 -0.55 8.24 8.53 1o1xA1 VAL 105 HA -0.09 0.33 1.10 -0.75 4.13 4.71 1o1xA1 VAL 105 HB -0.06 -0.07 -0.21 -0.04 2.12 1.74 1o1xA1 VAL 105 HG13 -0.06 0.04 -0.12 -0.04 0.97 0.79 1o1xA1 VAL 105 HG23 -0.03 -0.01 -0.31 -0.04 0.95 0.56 1o1xA1 LEU 106 H -0.08 0.57 0.36 -0.55 8.37 8.68 1o1xA1 LEU 106 HA -0.09 0.33 0.99 -0.75 4.35 4.83 1o1xA1 LEU 106 HB2 -0.08 -0.08 -0.05 -0.04 1.64 1.38 1o1xA1 LEU 106 HB3 -0.09 0.00 -0.11 -0.04 1.64 1.40 1o1xA1 LEU 106 HG -0.12 -0.02 -0.37 -0.04 1.64 1.09 1o1xA1 LEU 106 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.66 1o1xA1 LEU 106 HD23 -0.09 0.05 -0.07 -0.04 0.89 0.74 1o1xA1 PRO 107 HA -0.07 -0.10 0.42 -0.51 4.44 4.18 1o1xA1 PRO 107 HB2 -0.06 -0.05 0.12 -0.04 2.28 2.25 1o1xA1 PRO 107 HB3 -0.06 0.30 -0.19 -0.04 2.02 2.04 1o1xA1 PRO 107 HG2 -0.06 -0.08 0.16 -0.04 2.03 2.01 1o1xA1 PRO 107 HG3 -0.04 0.11 0.03 -0.04 2.03 2.09 1o1xA1 PRO 107 HD2 -0.07 0.14 0.18 -0.04 3.68 3.89 1o1xA1 PRO 107 HD3 -0.07 0.27 0.13 -0.04 3.65 3.95 1o1xA1 GLY 108 H -0.07 0.09 0.07 -0.55 8.43 7.98 1o1xA1 GLY 108 HA2 -0.08 0.07 0.13 -0.51 4.01 3.62 1o1xA1 GLY 108 HA3 -0.07 -0.06 0.28 -0.51 4.01 3.65 1o1xA1 ARG 109 H -0.06 0.44 -0.06 -0.55 8.46 8.23 1o1xA1 ARG 109 HA -0.05 0.20 1.02 -0.75 4.34 4.76 1o1xA1 ARG 109 HB2 -0.05 0.07 -0.00 -0.04 1.90 1.87 1o1xA1 ARG 109 HB3 -0.04 -0.00 0.13 -0.04 1.80 1.84 1o1xA1 ARG 109 HG2 -0.06 -0.14 -0.04 -0.04 1.67 1.39 1o1xA1 ARG 109 HG3 -0.05 -0.06 0.03 -0.04 1.67 1.55 1o1xA1 ARG 109 HD2 -0.04 0.01 0.09 -0.04 3.22 3.24 1o1xA1 ARG 109 HD3 -0.05 0.15 -0.08 -0.04 3.22 3.21 1o1xA1 LEU 110 H -0.06 0.28 -0.08 -0.55 8.37 7.96 1o1xA1 LEU 110 HA -0.04 0.17 0.84 -0.75 4.35 4.55 1o1xA1 LEU 110 HB2 -0.05 0.05 0.13 -0.04 1.64 1.73 1o1xA1 LEU 110 HB3 -0.03 -0.01 0.06 -0.04 1.64 1.62 1o1xA1 LEU 110 HG -0.05 0.03 0.04 -0.04 1.64 1.62 1o1xA1 LEU 110 HD13 -0.03 -0.00 0.06 -0.04 0.93 0.92 1o1xA1 LEU 110 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.73 1o1xA1 ILE 111 H -0.08 0.37 0.13 -0.55 8.25 8.12 1o1xA1 ILE 111 HA -0.09 0.21 1.08 -0.75 4.18 4.63 1o1xA1 ILE 111 HB -0.13 -0.07 0.07 -0.04 1.89 1.72 1o1xA1 ILE 111 HG12 -0.09 0.13 0.04 -0.04 1.49 1.52 1o1xA1 ILE 111 HG13 -0.14 -0.04 -0.27 -0.04 1.21 0.71 1o1xA1 ILE 111 HG23 -0.04 0.02 -0.01 -0.04 0.93 0.86 1o1xA1 ILE 111 HD13 -0.11 -0.00 -0.08 -0.04 0.88 0.64 1o1xA1 GLY 112 H -0.17 0.12 0.16 -0.55 8.43 8.00 1o1xA1 GLY 112 HA2 -0.19 0.17 0.58 -0.51 4.01 4.06 1o1xA1 GLY 112 HA3 -0.23 0.00 0.33 -0.51 4.01 3.61 1o1xA1 ALA 113 H -0.30 0.20 0.15 -0.55 8.40 7.90 1o1xA1 ALA 113 HA -0.54 0.12 0.36 -0.75 4.34 3.52 1o1xA1 ALA 113 HB3 -0.49 0.03 0.08 -0.04 1.41 1.00 1o1xA1 GLU 114 H -0.55 0.09 -0.10 -0.55 8.60 7.49 1o1xA1 GLU 114 HA -0.89 0.13 0.35 -0.75 4.29 3.13 1o1xA1 GLU 114 HB2 -0.32 0.00 0.07 -0.04 2.09 1.79 1o1xA1 GLU 114 HB3 -0.47 0.00 0.09 -0.04 1.99 1.57 1o1xA1 GLU 114 HG2 -0.46 0.01 -0.07 -0.04 2.34 1.77 1o1xA1 GLU 114 HG3 -1.38 -0.01 -0.20 -0.04 2.34 0.71 1o1xA1 LEU 115 H -0.67 0.02 -0.27 -0.55 8.37 6.91 1o1xA1 LEU 115 HA -1.08 0.07 0.49 -0.75 4.35 3.08 1o1xA1 LEU 115 HB2 -0.41 -0.03 0.10 -0.04 1.64 1.25 1o1xA1 LEU 115 HB3 -0.32 0.05 0.09 -0.04 1.64 1.43 1o1xA1 LEU 115 HG -0.08 0.05 -0.26 -0.04 1.64 1.32 1o1xA1 LEU 115 HD13 0.16 -0.02 0.08 -0.04 0.93 1.11 1o1xA1 LEU 115 HD23 -0.02 0.04 0.09 -0.04 0.89 0.96 1o1xA1 ALA 116 H -0.43 0.53 -0.17 -0.55 8.40 7.78 1o1xA1 ALA 116 HA -0.14 0.04 0.41 -0.75 4.34 3.90 1o1xA1 ALA 116 HB3 -0.25 0.04 -0.02 -0.04 1.41 1.14 1o1xA1 PHE 117 H -0.60 0.53 -0.19 -0.55 8.34 7.53 1o1xA1 PHE 117 HA -0.32 0.03 0.40 -0.75 4.62 3.98 1o1xA1 PHE 117 HB2 -0.52 0.09 0.12 -0.04 3.15 2.79 1o1xA1 PHE 117 HB3 -1.07 0.00 -0.01 -0.04 3.06 1.95 1o1xA1 PHE 117 HD2 -0.39 -0.03 -0.09 -0.04 7.28 6.72 1o1xA1 PHE 117 HE2 -0.14 -0.05 -0.25 -0.04 7.38 6.90 1o1xA1 PHE 117 HZ -0.10 -0.03 -0.11 -0.04 7.32 7.04 1o1xA1 TRP 118 H -0.24 0.45 -0.14 -0.55 7.97 7.49 1o1xA1 TRP 118 HA 0.06 0.05 0.45 -0.75 4.62 4.43 1o1xA1 TRP 118 HB2 0.01 0.10 0.10 -0.04 3.23 3.40 1o1xA1 TRP 118 HB3 0.03 -0.05 0.02 -0.04 3.23 3.19 1o1xA1 TRP 118 HD1 0.05 -0.01 -0.07 -0.04 7.22 7.15 1o1xA1 TRP 118 HE1 0.03 -0.03 -0.03 -0.04 10.20 10.13 1o1xA1 TRP 118 HE3 0.01 0.01 0.03 -0.04 7.59 7.60 1o1xA1 TRP 118 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.34 1o1xA1 TRP 118 HZ3 -0.01 -0.01 -0.00 -0.04 7.13 7.06 1o1xA1 TRP 118 HH2 -0.02 -0.01 -0.03 -0.04 7.19 7.09 1o1xA1 ILE 119 H 0.11 0.50 -0.23 -0.55 8.25 8.07 1o1xA1 ILE 119 HA 0.12 -0.01 0.41 -0.75 4.18 3.95 1o1xA1 ILE 119 HB -0.00 0.10 0.09 -0.04 1.89 2.04 1o1xA1 ILE 119 HG12 0.07 -0.14 -0.52 -0.04 1.49 0.85 1o1xA1 ILE 119 HG13 0.10 0.12 -0.09 -0.04 1.21 1.30 1o1xA1 ILE 119 HG23 -0.02 0.03 -0.18 -0.04 0.93 0.72 1o1xA1 ILE 119 HD13 -0.01 0.04 -0.41 -0.04 0.88 0.45 1o1xA1 VAL 120 H 0.08 0.58 -0.14 -0.55 8.24 8.21 1o1xA1 VAL 120 HA 0.05 0.02 0.33 -0.75 4.13 3.77 1o1xA1 VAL 120 HB 0.16 0.09 0.13 -0.04 2.12 2.47 1o1xA1 VAL 120 HG13 0.14 0.00 -0.19 -0.04 0.97 0.88 1o1xA1 VAL 120 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 1o1xA1 ASP 121 H 0.20 0.56 -0.16 -0.55 8.40 8.46 1o1xA1 ASP 121 HA 0.14 0.04 0.28 -0.75 4.63 4.34 1o1xA1 ASP 121 HB2 0.21 0.05 0.12 -0.04 2.71 3.05 1o1xA1 ASP 121 HB3 0.14 -0.03 -0.06 -0.04 2.70 2.71 1o1xA1 THR 122 H 0.14 0.46 -0.26 -0.55 8.28 8.06 1o1xA1 THR 122 HA 0.04 0.01 0.38 -0.75 4.39 4.08 1o1xA1 THR 122 HB 0.10 0.14 0.15 -0.04 4.32 4.66 1o1xA1 THR 122 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 1o1xA1 PHE 123 H 0.18 0.57 -0.13 -0.55 8.34 8.40 1o1xA1 PHE 123 HA -0.11 0.05 0.31 -0.75 4.62 4.12 1o1xA1 PHE 123 HB2 -0.08 0.03 0.08 -0.04 3.15 3.14 1o1xA1 PHE 123 HB3 -0.14 0.07 0.07 -0.04 3.06 3.02 1o1xA1 PHE 123 HD2 -0.27 -0.01 -0.11 -0.04 7.28 6.84 1o1xA1 PHE 123 HE2 -0.05 -0.03 -0.18 -0.04 7.38 7.08 1o1xA1 PHE 123 HZ 0.05 -0.10 -0.66 -0.04 7.32 6.57 1o1xA1 LEU 124 H 0.04 0.49 -0.24 -0.55 8.37 8.12 1o1xA1 LEU 124 HA -0.42 0.09 0.38 -0.75 4.35 3.64 1o1xA1 LEU 124 HB2 0.03 0.05 0.00 -0.04 1.64 1.68 1o1xA1 LEU 124 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 1o1xA1 LEU 124 HG 0.05 0.13 -0.03 -0.04 1.64 1.75 1o1xA1 LEU 124 HD13 0.07 -0.03 -0.13 -0.04 0.93 0.80 1o1xA1 LEU 124 HD23 -0.14 -0.01 -0.16 -0.04 0.89 0.54 1o1xA1 SER 125 H -0.03 0.29 -0.47 -0.55 8.46 7.70 1o1xA1 SER 125 HA 0.01 0.19 0.93 -0.75 4.49 4.86 1o1xA1 SER 125 HB2 0.01 -0.11 0.11 -0.04 3.95 3.92 1o1xA1 SER 125 HB3 0.02 -0.03 -0.07 -0.04 3.93 3.81 1o1xA1 THR 126 H -0.10 0.33 -0.19 -0.55 8.28 7.77 1o1xA1 THR 126 HA -0.02 0.10 0.83 -0.75 4.39 4.55 1o1xA1 THR 126 HB -0.12 0.05 0.14 -0.04 4.32 4.35 1o1xA1 THR 126 HG23 -0.03 0.03 -0.02 -0.04 1.22 1.15 1o1xA1 PRO 127 HA 0.07 0.12 0.56 -0.51 4.44 4.68 1o1xA1 PRO 127 HB2 0.04 0.11 -0.02 -0.04 2.28 2.37 1o1xA1 PRO 127 HB3 0.04 0.01 0.05 -0.04 2.02 2.09 1o1xA1 PRO 127 HG2 0.01 -0.03 -0.01 -0.04 2.03 1.96 1o1xA1 PRO 127 HG3 0.02 0.00 0.05 -0.04 2.03 2.06 1o1xA1 PRO 127 HD2 0.00 0.01 0.21 -0.04 3.68 3.86 1o1xA1 PRO 127 HD3 0.01 0.28 0.24 -0.04 3.65 4.14 1o1xA1 PHE 128 H 0.20 0.10 0.13 -0.55 8.34 8.23 1o1xA1 PHE 128 HA -0.01 0.25 0.75 -0.75 4.62 4.86 1o1xA1 PHE 128 HB2 0.01 0.12 0.16 -0.04 3.15 3.40 1o1xA1 PHE 128 HB3 0.02 -0.05 0.15 -0.04 3.06 3.14 1o1xA1 PHE 128 HD2 0.01 0.14 -0.00 -0.04 7.28 7.38 1o1xA1 PHE 128 HE2 0.04 0.08 -0.10 -0.04 7.38 7.35 1o1xA1 PHE 128 HZ 0.08 -0.07 -0.22 -0.04 7.32 7.08 1o1xA1 ASP 129 H -0.11 0.63 0.35 -0.55 8.40 8.73 1o1xA1 ASP 129 HA -0.12 0.10 0.55 -0.75 4.63 4.41 1o1xA1 ASP 129 HB2 -0.03 0.19 0.13 -0.04 2.71 2.96 1o1xA1 ASP 129 HB3 -0.02 -0.13 -0.01 -0.04 2.70 2.50 1o1xA1 GLY 130 H -2.26 0.13 -0.12 -0.55 8.43 5.63 1o1xA1 GLY 130 HA2 -0.81 0.02 0.28 -0.51 4.01 3.00 1o1xA1 GLY 130 HA3 -0.36 0.06 0.54 -0.51 4.01 3.74 1o1xA1 GLY 131 H -0.12 0.15 0.22 -0.55 8.43 8.14 1o1xA1 GLY 131 HA2 -0.08 0.06 0.38 -0.51 4.01 3.85 1o1xA1 GLY 131 HA3 -0.12 0.04 0.38 -0.51 4.01 3.80 1o1xA1 ARG 132 H -0.24 0.18 0.22 -0.55 8.46 8.06 1o1xA1 ARG 132 HA -0.10 0.07 0.51 -0.75 4.34 4.07 1o1xA1 ARG 132 HB2 -0.30 0.04 0.12 -0.04 1.90 1.72 1o1xA1 ARG 132 HB3 -0.15 0.02 0.15 -0.04 1.80 1.78 1o1xA1 ARG 132 HG2 -0.12 -0.04 0.09 -0.04 1.67 1.55 1o1xA1 ARG 132 HG3 -0.10 0.03 0.06 -0.04 1.67 1.61 1o1xA1 ARG 132 HD2 -0.06 0.01 0.05 -0.04 3.22 3.18 1o1xA1 ARG 132 HD3 -0.07 -0.01 -0.08 -0.04 3.22 3.03 1o1xA1 HIS 133 H -0.28 0.40 -0.22 -0.55 8.41 7.76 1o1xA1 HIS 133 HA 0.03 0.04 0.53 -0.75 4.63 4.47 1o1xA1 HIS 133 HB2 0.15 0.08 0.10 -0.04 3.26 3.55 1o1xA1 HIS 133 HB3 0.23 0.34 0.21 -0.04 3.20 3.95 1o1xA1 HIS 133 HD2 -0.10 0.00 0.04 -0.04 6.97 6.86 1o1xA1 HIS 133 HE1 -0.32 -0.03 -0.03 -0.04 7.75 7.34 1o1xA1 GLU 134 H 0.10 0.36 -0.39 -0.55 8.60 8.12 1o1xA1 GLU 134 HA 0.31 0.10 0.23 -0.75 4.29 4.18 1o1xA1 GLU 134 HB2 0.18 -0.03 0.02 -0.04 2.09 2.22 1o1xA1 GLU 134 HB3 0.07 0.07 0.06 -0.04 1.99 2.15 1o1xA1 GLU 134 HG2 0.09 0.00 -0.03 -0.04 2.34 2.36 1o1xA1 GLU 134 HG3 0.08 -0.02 -0.22 -0.04 2.34 2.14 1o1xA1 ARG 135 H 0.04 0.18 -0.20 -0.55 8.46 7.93 1o1xA1 ARG 135 HA 0.04 0.04 0.38 -0.75 4.34 4.05 1o1xA1 ARG 135 HB2 0.01 -0.02 0.09 -0.04 1.90 1.94 1o1xA1 ARG 135 HB3 0.01 0.11 0.05 -0.04 1.80 1.93 1o1xA1 ARG 135 HG2 0.01 0.02 -0.20 -0.04 1.67 1.46 1o1xA1 ARG 135 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 1o1xA1 ARG 135 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 1o1xA1 ARG 135 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1o1xA1 ARG 136 H 0.06 0.25 -0.36 -0.55 8.46 7.87 1o1xA1 ARG 136 HA 0.04 0.01 0.43 -0.75 4.34 4.06 1o1xA1 ARG 136 HB2 0.11 0.21 0.19 -0.04 1.90 2.36 1o1xA1 ARG 136 HB3 0.07 -0.02 0.03 -0.04 1.80 1.84 1o1xA1 ARG 136 HG2 0.03 -0.04 0.03 -0.04 1.67 1.66 1o1xA1 ARG 136 HG3 0.03 -0.05 0.05 -0.04 1.67 1.66 1o1xA1 ARG 136 HD2 0.07 0.04 0.06 -0.04 3.22 3.35 1o1xA1 ARG 136 HD3 0.07 -0.02 0.01 -0.04 3.22 3.24 1o1xA1 ILE 137 H 0.10 0.47 -0.04 -0.55 8.25 8.23 1o1xA1 ILE 137 HA 0.03 0.04 0.45 -0.75 4.18 3.95 1o1xA1 ILE 137 HB -0.03 0.00 0.03 -0.04 1.89 1.85 1o1xA1 ILE 137 HG12 0.13 -0.00 0.08 -0.04 1.49 1.65 1o1xA1 ILE 137 HG13 0.03 -0.00 -0.06 -0.04 1.21 1.13 1o1xA1 ILE 137 HG23 0.01 0.01 -0.03 -0.04 0.93 0.88 1o1xA1 ILE 137 HD13 -0.24 -0.01 -0.11 -0.04 0.88 0.48 1o1xA1 ARG 138 H 0.05 0.51 -0.15 -0.55 8.46 8.32 1o1xA1 ARG 138 HA 0.02 0.06 0.56 -0.75 4.34 4.22 1o1xA1 ARG 138 HB2 0.03 0.08 0.14 -0.04 1.90 2.12 1o1xA1 ARG 138 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 1o1xA1 ARG 138 HG2 0.03 -0.01 0.01 -0.04 1.67 1.65 1o1xA1 ARG 138 HG3 0.05 0.17 0.04 -0.04 1.67 1.88 1o1xA1 ARG 138 HD2 0.03 -0.04 -0.07 -0.04 3.22 3.10 1o1xA1 ARG 138 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1o1xA1 LYS 139 H 0.03 0.54 -0.11 -0.55 8.42 8.32 1o1xA1 LYS 139 HA 0.01 -0.02 0.39 -0.75 4.32 3.95 1o1xA1 LYS 139 HB2 0.02 0.13 0.21 -0.04 1.87 2.19 1o1xA1 LYS 139 HB3 0.02 -0.04 0.04 -0.04 1.79 1.76 1o1xA1 LYS 139 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 1o1xA1 LYS 139 HG3 0.02 0.12 0.08 -0.04 1.46 1.64 1o1xA1 LYS 139 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 1o1xA1 LYS 139 HD3 0.01 -0.02 0.00 -0.04 1.68 1.64 1o1xA1 LYS 139 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1o1xA1 LYS 139 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1o1xA1 ILE 140 H 0.02 0.38 -0.33 -0.55 8.25 7.77 1o1xA1 ILE 140 HA 0.02 -0.02 0.36 -0.75 4.18 3.78 1o1xA1 ILE 140 HB 0.02 0.25 0.13 -0.04 1.89 2.24 1o1xA1 ILE 140 HG12 0.02 -0.09 0.04 -0.04 1.49 1.42 1o1xA1 ILE 140 HG13 0.03 0.18 0.09 -0.04 1.21 1.46 1o1xA1 ILE 140 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.80 1o1xA1 ILE 140 HD13 0.02 -0.02 0.02 -0.04 0.88 0.86 1o1xA1 ASP 141 H 0.01 0.39 -0.39 -0.55 8.40 7.87 1o1xA1 ASP 141 HA 0.01 0.08 0.57 -0.75 4.63 4.54 1o1xA1 ASP 141 HB2 0.01 0.15 0.11 -0.04 2.71 2.94 1o1xA1 ASP 141 HB3 0.01 -0.08 0.17 -0.04 2.70 2.76 1o1xA1 GLU 142 H 0.01 0.36 -0.40 -0.55 8.60 8.03 1o1xA1 GLU 142 HA 0.01 0.04 0.74 -0.75 4.29 4.33 1o1xA1 GLU 142 HB2 0.01 0.10 0.24 -0.04 2.09 2.39 1o1xA1 GLU 142 HB3 0.01 -0.08 0.13 -0.04 1.99 2.01 1o1xA1 GLU 142 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.26 1o1xA1 GLU 142 HG3 0.01 0.23 -0.10 -0.04 2.34 2.43 1o1xA1 VAL 143 H 0.00 0.21 -0.21 -0.55 8.24 7.69 1o1xA1 VAL 143 HA 0.00 0.21 0.16 -0.75 4.13 3.75 1o1xA1 VAL 143 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 1o1xA1 VAL 143 HG13 -0.00 0.02 -0.05 -0.04 0.97 0.90 1o1xA1 VAL 143 HG23 -0.00 0.00 0.05 -0.04 0.95 0.96