============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 10 1.000 37.197 31.826 39.124 -99.200 -91.000 TRP 19 1.040 44.640 30.916 47.900 -99.200 -91.000 TRP6 19 1.020 42.648 29.822 48.590 -99.200 -91.000 HIS 20 0.900 49.175 28.600 54.503 -99.200 -91.000 PHE 38 1.000 55.141 19.177 38.136 -99.200 -91.000 PHE 41 1.000 55.374 21.741 50.937 -99.200 -91.000 HIS 46 0.900 49.772 40.675 43.523 -99.200 -91.000 PHE 56 1.000 53.655 27.144 43.572 -99.200 -91.000 HIS 57 0.900 57.302 27.053 51.414 -99.200 -91.000 TYR 74 0.840 44.207 31.769 35.012 -99.200 -91.000 TYR 78 0.840 58.038 23.611 38.220 -99.200 -91.000 PHE 81 1.000 51.389 24.343 27.486 -99.200 -91.000 PHE 84 1.000 46.779 27.025 36.878 -99.200 -91.000 TYR 91 0.840 35.194 32.774 44.933 -99.200 -91.000 PHE 94 1.000 36.353 24.229 48.829 -99.200 -91.000 HIS 98 0.900 42.356 18.051 35.942 -99.200 -91.000 PHE 108 1.000 52.671 15.167 35.978 -99.200 -91.000 TYR 114 0.840 46.927 24.380 45.834 -99.200 -91.000 PHE 128 1.000 42.333 17.304 46.399 -99.200 -91.000 HIS 135 0.900 38.945 15.481 37.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nneA1 GLU 1 HA 0.06 -0.12 0.24 -0.75 4.29 3.72 2nneA1 GLU 1 HB2 0.09 0.05 -0.01 -0.04 2.09 2.18 2nneA1 GLU 1 HB3 0.07 -0.03 0.06 -0.04 1.99 2.04 2nneA1 GLU 1 HG2 0.24 -0.01 -0.10 -0.04 2.34 2.43 2nneA1 GLU 1 HG3 0.16 0.01 -0.07 -0.04 2.34 2.39 2nneA1 GLU 2 H 0.05 0.08 0.15 -0.55 8.60 8.34 2nneA1 GLU 2 HA -0.11 0.31 1.08 -0.75 4.29 4.81 2nneA1 GLU 2 HB2 0.06 -0.05 0.07 -0.04 2.09 2.13 2nneA1 GLU 2 HB3 0.04 -0.02 0.06 -0.04 1.99 2.04 2nneA1 GLU 2 HG2 0.00 0.03 -0.06 -0.04 2.34 2.27 2nneA1 GLU 2 HG3 0.07 -0.01 -0.15 -0.04 2.34 2.21 2nneA1 ALA 3 H -0.12 0.52 0.37 -0.55 8.40 8.63 2nneA1 ALA 3 HA 0.07 0.09 0.73 -0.75 4.34 4.48 2nneA1 ALA 3 HB3 0.20 0.03 -0.19 -0.04 1.41 1.40 2nneA1 SER 4 H 0.07 0.15 0.17 -0.55 8.46 8.30 2nneA1 SER 4 HA -0.07 0.34 0.72 -0.75 4.49 4.72 2nneA1 SER 4 HB2 -0.00 0.30 0.11 -0.04 3.95 4.32 2nneA1 SER 4 HB3 -0.01 -0.12 0.11 -0.04 3.93 3.87 2nneA1 SER 5 H -0.37 0.65 0.25 -0.55 8.46 8.44 2nneA1 SER 5 HA -2.48 0.04 0.36 -0.75 4.49 1.65 2nneA1 SER 5 HB2 -0.46 0.00 0.17 -0.04 3.95 3.63 2nneA1 SER 5 HB3 -0.70 0.00 0.16 -0.04 3.93 3.35 2nneA1 THR 6 H -0.17 0.01 -0.33 -0.55 8.28 7.24 2nneA1 THR 6 HA -0.07 0.29 0.47 -0.75 4.39 4.33 2nneA1 THR 6 HB -0.03 -0.00 0.06 -0.04 4.32 4.30 2nneA1 THR 6 HG23 -0.06 0.07 -0.07 -0.04 1.22 1.11 2nneA1 GLY 7 H -0.05 0.31 -0.41 -0.55 8.43 7.74 2nneA1 GLY 7 HA2 0.02 0.09 0.55 -0.51 4.01 4.17 2nneA1 GLY 7 HA3 0.05 -0.05 0.30 -0.51 4.01 3.79 2nneA1 ARG 8 H 0.05 0.12 0.16 -0.55 8.46 8.23 2nneA1 ARG 8 HA 0.06 0.14 0.33 -0.75 4.34 4.11 2nneA1 ARG 8 HB2 0.03 0.01 0.15 -0.04 1.90 2.05 2nneA1 ARG 8 HB3 0.04 -0.03 0.11 -0.04 1.80 1.88 2nneA1 ARG 8 HG2 0.04 0.02 -0.11 -0.04 1.67 1.58 2nneA1 ARG 8 HG3 0.03 0.02 0.08 -0.04 1.67 1.77 2nneA1 ARG 8 HD2 0.03 -0.01 0.01 -0.04 3.22 3.20 2nneA1 ARG 8 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 2nneA1 ASN 9 H 0.10 0.00 -0.19 -0.55 8.53 7.89 2nneA1 ASN 9 HA 0.08 0.26 0.68 -0.75 4.76 5.03 2nneA1 ASN 9 HB2 0.07 0.03 0.11 -0.04 2.88 3.05 2nneA1 ASN 9 HB3 0.06 -0.03 -0.00 -0.04 2.79 2.77 2nneA1 ASN 9 HD21 0.08 0.06 0.01 -0.04 7.03 7.13 2nneA1 ASN 9 HD22 0.07 0.00 0.01 -0.04 7.74 7.78 2nneA1 PHE 10 H 0.25 0.35 -0.51 -0.55 8.34 7.88 2nneA1 PHE 10 HA 0.17 -0.05 0.32 -0.75 4.62 4.30 2nneA1 PHE 10 HB2 0.07 0.21 0.06 -0.04 3.15 3.45 2nneA1 PHE 10 HB3 0.07 0.09 0.03 -0.04 3.06 3.21 2nneA1 PHE 10 HD2 0.11 0.01 -0.20 -0.04 7.28 7.16 2nneA1 PHE 10 HE2 0.14 0.01 -0.15 -0.04 7.38 7.34 2nneA1 PHE 10 HZ 0.12 0.04 -0.12 -0.04 7.32 7.32 2nneA1 ASN 11 H -0.24 0.16 0.01 -0.55 8.53 7.92 2nneA1 ASN 11 HA -0.24 0.19 0.88 -0.75 4.76 4.84 2nneA1 ASN 11 HB2 -0.17 0.16 -0.02 -0.04 2.88 2.80 2nneA1 ASN 11 HB3 -0.50 -0.01 0.17 -0.04 2.79 2.41 2nneA1 ASN 11 HD21 -0.16 0.00 -0.02 -0.04 7.03 6.82 2nneA1 ASN 11 HD22 -0.20 0.06 -0.00 -0.04 7.74 7.56 2nneA1 VAL 12 H -0.35 0.30 -0.05 -0.55 8.24 7.58 2nneA1 VAL 12 HA -0.50 0.05 0.23 -0.75 4.13 3.16 2nneA1 VAL 12 HB 0.18 0.04 0.04 -0.04 2.12 2.33 2nneA1 VAL 12 HG13 0.02 0.03 -0.05 -0.04 0.97 0.93 2nneA1 VAL 12 HG23 0.22 0.01 -0.07 -0.04 0.95 1.06 2nneA1 GLU 13 H -0.16 0.09 -0.28 -0.55 8.60 7.71 2nneA1 GLU 13 HA -0.06 0.06 0.33 -0.75 4.29 3.86 2nneA1 GLU 13 HB2 -0.13 -0.01 0.01 -0.04 2.09 1.91 2nneA1 GLU 13 HB3 -0.09 0.05 -0.01 -0.04 1.99 1.89 2nneA1 GLU 13 HG2 -0.06 0.04 0.01 -0.04 2.34 2.28 2nneA1 GLU 13 HG3 -0.07 -0.05 0.01 -0.04 2.34 2.19 2nneA1 LYS 14 H -0.29 0.41 -0.37 -0.55 8.42 7.62 2nneA1 LYS 14 HA -0.14 0.10 0.40 -0.75 4.32 3.92 2nneA1 LYS 14 HB2 -1.06 0.13 0.08 -0.04 1.87 0.98 2nneA1 LYS 14 HB3 -0.63 -0.00 0.08 -0.04 1.79 1.20 2nneA1 LYS 14 HG2 -0.28 0.02 0.00 -0.04 1.46 1.16 2nneA1 LYS 14 HG3 -0.34 -0.10 -0.03 -0.04 1.46 0.95 2nneA1 LYS 14 HD2 -0.54 -0.04 0.01 -0.04 1.69 1.09 2nneA1 LYS 14 HD3 -1.14 0.02 -0.01 -0.04 1.68 0.51 2nneA1 LYS 14 HE2 -0.20 0.02 -0.00 -0.04 2.99 2.76 2nneA1 LYS 14 HE3 -0.19 -0.03 -0.01 -0.04 2.99 2.72 2nneA1 ILE 15 H 0.04 0.37 -0.33 -0.55 8.25 7.78 2nneA1 ILE 15 HA 0.52 0.23 0.85 -0.75 4.18 5.02 2nneA1 ILE 15 HB 0.19 -0.03 0.03 -0.04 1.89 2.04 2nneA1 ILE 15 HG12 0.13 0.23 0.04 -0.04 1.49 1.84 2nneA1 ILE 15 HG13 0.12 0.00 -0.33 -0.04 1.21 0.96 2nneA1 ILE 15 HG23 0.35 -0.03 -0.11 -0.04 0.93 1.11 2nneA1 ILE 15 HD13 0.11 -0.04 -0.12 -0.04 0.88 0.79 2nneA1 ASN 16 H 0.07 0.32 -0.27 -0.55 8.53 8.10 2nneA1 ASN 16 HA 0.12 0.01 0.45 -0.75 4.76 4.58 2nneA1 ASN 16 HB2 -0.00 -0.02 0.22 -0.04 2.88 3.04 2nneA1 ASN 16 HB3 0.01 0.05 0.13 -0.04 2.79 2.94 2nneA1 ASN 16 HD21 0.07 -0.06 0.04 -0.04 7.03 7.04 2nneA1 ASN 16 HD22 0.01 0.02 -0.07 -0.04 7.74 7.66 2nneA1 GLY 17 H 0.12 0.65 0.43 -0.55 8.43 9.07 2nneA1 GLY 17 HA2 0.00 -0.07 0.30 -0.51 4.01 3.74 2nneA1 GLY 17 HA3 -0.08 0.15 0.60 -0.51 4.01 4.17 2nneA1 GLU 18 H -0.19 0.08 0.20 -0.55 8.60 8.14 2nneA1 GLU 18 HA -0.13 0.17 0.60 -0.75 4.29 4.17 2nneA1 GLU 18 HB2 -0.11 -0.10 0.18 -0.04 2.09 2.02 2nneA1 GLU 18 HB3 -0.20 -0.03 0.22 -0.04 1.99 1.93 2nneA1 GLU 18 HG2 -0.09 0.12 -0.22 -0.04 2.34 2.11 2nneA1 GLU 18 HG3 -0.13 0.04 0.08 -0.04 2.34 2.29 2nneA1 TRP 19 H -0.04 0.48 0.08 -0.55 7.97 7.93 2nneA1 TRP 19 HA 0.05 0.25 0.35 -0.75 4.62 4.52 2nneA1 TRP 19 HB2 -0.15 -0.12 -0.28 -0.04 3.23 2.65 2nneA1 TRP 19 HB3 0.00 -0.09 -0.20 -0.04 3.23 2.90 2nneA1 TRP 19 HD1 -0.09 -0.08 -0.29 -0.04 7.22 6.72 2nneA1 TRP 19 HE1 -0.01 0.55 -0.15 -0.04 10.20 10.55 2nneA1 TRP 19 HE3 0.13 -0.05 -0.59 -0.04 7.59 7.04 2nneA1 TRP 19 HZ2 0.06 0.02 -0.06 -0.04 7.44 7.42 2nneA1 TRP 19 HZ3 0.10 -0.04 -0.50 -0.04 7.13 6.64 2nneA1 TRP 19 HH2 -0.01 -0.18 -0.45 -0.04 7.19 6.51 2nneA1 HIS 20 H 0.52 0.39 0.20 -0.55 8.41 8.97 2nneA1 HIS 20 HA 0.21 0.39 0.81 -0.75 4.63 5.29 2nneA1 HIS 20 HB2 0.16 0.03 -0.09 -0.04 3.26 3.33 2nneA1 HIS 20 HB3 0.15 0.06 -0.04 -0.04 3.20 3.33 2nneA1 HIS 20 HD2 0.05 0.19 -0.62 -0.04 6.97 6.54 2nneA1 HIS 20 HE1 0.04 -0.07 -0.03 -0.04 7.75 7.65 2nneA1 THR 21 H 0.29 0.23 0.19 -0.55 8.28 8.43 2nneA1 THR 21 HA 0.03 0.04 0.74 -0.75 4.39 4.44 2nneA1 THR 21 HB 0.10 0.04 0.21 -0.04 4.32 4.63 2nneA1 THR 21 HG23 -0.22 0.01 -0.18 -0.04 1.22 0.79 2nneA1 ILE 22 H -0.21 0.59 0.46 -0.55 8.25 8.54 2nneA1 ILE 22 HA 0.02 0.24 0.87 -0.75 4.18 4.56 2nneA1 ILE 22 HB -0.15 0.01 0.00 -0.04 1.89 1.71 2nneA1 ILE 22 HG12 0.07 0.03 -0.13 -0.04 1.49 1.43 2nneA1 ILE 22 HG13 0.05 -0.11 -0.31 -0.04 1.21 0.80 2nneA1 ILE 22 HG23 -0.03 -0.04 -0.09 -0.04 0.93 0.73 2nneA1 ILE 22 HD13 0.10 0.10 -0.51 -0.04 0.88 0.53 2nneA1 ILE 23 H -0.35 0.45 0.39 -0.55 8.25 8.18 2nneA1 ILE 23 HA -0.09 0.21 1.04 -0.75 4.18 4.58 2nneA1 ILE 23 HB -0.51 -0.08 0.04 -0.04 1.89 1.30 2nneA1 ILE 23 HG12 -0.05 0.03 -0.08 -0.04 1.49 1.34 2nneA1 ILE 23 HG13 -0.16 -0.10 -0.36 -0.04 1.21 0.54 2nneA1 ILE 23 HG23 0.13 0.02 -0.32 -0.04 0.93 0.71 2nneA1 ILE 23 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.75 2nneA1 LEU 24 H -0.04 0.60 0.36 -0.55 8.37 8.73 2nneA1 LEU 24 HA -0.03 0.25 1.09 -0.75 4.35 4.91 2nneA1 LEU 24 HB2 -0.05 0.01 0.12 -0.04 1.64 1.68 2nneA1 LEU 24 HB3 -0.01 0.02 0.11 -0.04 1.64 1.72 2nneA1 LEU 24 HG -0.16 -0.11 -0.20 -0.04 1.64 1.12 2nneA1 LEU 24 HD13 -0.14 0.07 0.08 -0.04 0.93 0.90 2nneA1 LEU 24 HD23 -0.10 0.02 0.13 -0.04 0.89 0.90 2nneA1 ALA 25 H 0.10 0.67 0.43 -0.55 8.40 9.05 2nneA1 ALA 25 HA 0.04 0.33 0.95 -0.75 4.34 4.91 2nneA1 ALA 25 HB3 0.05 -0.03 -0.06 -0.04 1.41 1.33 2nneA1 SER 26 H 0.00 0.57 0.27 -0.55 8.46 8.75 2nneA1 SER 26 HA 0.04 0.25 0.80 -0.75 4.49 4.83 2nneA1 SER 26 HB2 -0.01 0.08 -0.20 -0.04 3.95 3.78 2nneA1 SER 26 HB3 -0.07 -0.05 -0.22 -0.04 3.93 3.55 2nneA1 ASP 27 H 0.06 0.34 0.23 -0.55 8.40 8.49 2nneA1 ASP 27 HA 0.00 0.16 0.93 -0.75 4.63 4.97 2nneA1 ASP 27 HB2 0.02 0.02 0.26 -0.04 2.71 2.97 2nneA1 ASP 27 HB3 0.03 0.11 0.14 -0.04 2.70 2.94 2nneA1 LYS 28 H -0.08 0.15 -0.28 -0.55 8.42 7.66 2nneA1 LYS 28 HA -0.09 0.15 0.62 -0.75 4.32 4.25 2nneA1 LYS 28 HB2 -0.50 0.00 0.14 -0.04 1.87 1.48 2nneA1 LYS 28 HB3 -0.30 -0.07 0.09 -0.04 1.79 1.47 2nneA1 LYS 28 HG2 -0.06 0.05 0.14 -0.04 1.46 1.55 2nneA1 LYS 28 HG3 -0.01 0.01 -0.10 -0.04 1.46 1.32 2nneA1 LYS 28 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.54 2nneA1 LYS 28 HD3 -0.08 -0.04 0.02 -0.04 1.68 1.54 2nneA1 LYS 28 HE2 0.02 -0.02 0.07 -0.04 2.99 3.01 2nneA1 LYS 28 HE3 0.08 0.14 0.16 -0.04 2.99 3.34 2nneA1 ARG 29 H -0.07 0.24 -0.05 -0.55 8.46 8.03 2nneA1 ARG 29 HA -0.07 0.13 0.16 -0.75 4.34 3.81 2nneA1 ARG 29 HB2 -0.04 0.05 0.10 -0.04 1.90 1.98 2nneA1 ARG 29 HB3 -0.04 -0.02 0.03 -0.04 1.80 1.73 2nneA1 ARG 29 HG2 -0.02 -0.06 -0.04 -0.04 1.67 1.51 2nneA1 ARG 29 HG3 -0.02 0.08 0.06 -0.04 1.67 1.74 2nneA1 ARG 29 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.14 2nneA1 ARG 29 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.07 2nneA1 GLU 30 H -0.09 0.09 -0.28 -0.55 8.60 7.78 2nneA1 GLU 30 HA -0.04 0.03 0.28 -0.75 4.29 3.81 2nneA1 GLU 30 HB2 -0.04 0.04 0.02 -0.04 2.09 2.06 2nneA1 GLU 30 HB3 -0.05 0.01 0.05 -0.04 1.99 1.95 2nneA1 GLU 30 HG2 -0.14 -0.08 -0.10 -0.04 2.34 1.97 2nneA1 GLU 30 HG3 -0.10 0.05 -0.20 -0.04 2.34 2.05 2nneA1 LYS 31 H -0.22 0.46 -0.37 -0.55 8.42 7.74 2nneA1 LYS 31 HA -0.05 -0.02 0.35 -0.75 4.32 3.84 2nneA1 LYS 31 HB2 -0.50 0.20 0.04 -0.04 1.87 1.58 2nneA1 LYS 31 HB3 -0.31 -0.01 -0.06 -0.04 1.79 1.36 2nneA1 LYS 31 HG2 -2.28 0.01 -0.03 -0.04 1.46 -0.88 2nneA1 LYS 31 HG3 -0.43 -0.02 -0.01 -0.04 1.46 0.96 2nneA1 LYS 31 HD2 -0.32 -0.19 -0.08 -0.04 1.69 1.06 2nneA1 LYS 31 HD3 -0.69 0.00 0.02 -0.04 1.68 0.97 2nneA1 LYS 31 HE2 -0.15 -0.00 -0.08 -0.04 2.99 2.72 2nneA1 LYS 31 HE3 -0.19 -0.01 -0.06 -0.04 2.99 2.69 2nneA1 ILE 32 H -0.06 0.42 -0.31 -0.55 8.25 7.75 2nneA1 ILE 32 HA 0.03 0.15 0.67 -0.75 4.18 4.28 2nneA1 ILE 32 HB -0.01 0.01 -0.01 -0.04 1.89 1.84 2nneA1 ILE 32 HG12 -0.05 -0.07 -0.11 -0.04 1.49 1.21 2nneA1 ILE 32 HG13 -0.02 0.09 -0.17 -0.04 1.21 1.07 2nneA1 ILE 32 HG23 0.03 0.01 -0.31 -0.04 0.93 0.61 2nneA1 ILE 32 HD13 -0.00 0.00 -0.25 -0.04 0.88 0.59 2nneA1 GLU 33 H -0.02 0.11 -0.15 -0.55 8.60 8.00 2nneA1 GLU 33 HA 0.01 0.15 0.59 -0.75 4.29 4.28 2nneA1 GLU 33 HB2 -0.01 0.05 0.07 -0.04 2.09 2.17 2nneA1 GLU 33 HB3 0.00 -0.13 0.12 -0.04 1.99 1.94 2nneA1 GLU 33 HG2 -0.00 0.02 -0.00 -0.04 2.34 2.32 2nneA1 GLU 33 HG3 -0.02 0.13 -0.10 -0.04 2.34 2.31 2nneA1 ASP 34 H 0.02 0.10 0.11 -0.55 8.40 8.08 2nneA1 ASP 34 HA 0.05 0.14 0.24 -0.75 4.63 4.31 2nneA1 ASP 34 HB2 0.02 -0.08 0.13 -0.04 2.71 2.75 2nneA1 ASP 34 HB3 0.03 0.05 -0.00 -0.04 2.70 2.74 2nneA1 ASN 35 H 0.02 -0.01 -0.26 -0.55 8.53 7.73 2nneA1 ASN 35 HA 0.03 0.27 0.84 -0.75 4.76 5.14 2nneA1 ASN 35 HB2 0.01 -0.04 0.03 -0.04 2.88 2.83 2nneA1 ASN 35 HB3 0.01 0.01 0.14 -0.04 2.79 2.91 2nneA1 ASN 35 HD21 0.02 -0.02 -0.09 -0.04 7.03 6.90 2nneA1 ASN 35 HD22 0.02 0.11 -0.05 -0.04 7.74 7.78 2nneA1 GLY 36 H 0.03 0.68 -0.36 -0.55 8.43 8.23 2nneA1 GLY 36 HA2 0.03 -0.02 0.44 -0.51 4.01 3.95 2nneA1 GLY 36 HA3 0.04 0.07 0.03 -0.51 4.01 3.64 2nneA1 ASN 37 H 0.10 0.08 0.17 -0.55 8.53 8.34 2nneA1 ASN 37 HA -0.00 0.12 0.31 -0.75 4.76 4.44 2nneA1 ASN 37 HB2 0.09 -0.03 0.08 -0.04 2.88 2.98 2nneA1 ASN 37 HB3 -0.27 -0.01 0.02 -0.04 2.79 2.50 2nneA1 ASN 37 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 2nneA1 ASN 37 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 2nneA1 PHE 38 H 0.26 0.44 -0.32 -0.55 8.34 8.16 2nneA1 PHE 38 HA 0.00 0.15 0.66 -0.75 4.62 4.68 2nneA1 PHE 38 HB2 0.03 0.10 -0.11 -0.04 3.15 3.13 2nneA1 PHE 38 HB3 0.04 -0.05 0.04 -0.04 3.06 3.04 2nneA1 PHE 38 HD2 0.08 -0.04 -0.10 -0.04 7.28 7.18 2nneA1 PHE 38 HE2 0.16 -0.01 -0.12 -0.04 7.38 7.36 2nneA1 PHE 38 HZ 0.15 0.20 -0.12 -0.04 7.32 7.51 2nneA1 ARG 39 H 0.01 0.42 -0.35 -0.55 8.46 7.98 2nneA1 ARG 39 HA -0.13 0.06 0.64 -0.75 4.34 4.15 2nneA1 ARG 39 HB2 -0.00 0.00 -0.06 -0.04 1.90 1.80 2nneA1 ARG 39 HB3 0.00 0.07 0.13 -0.04 1.80 1.96 2nneA1 ARG 39 HG2 -0.08 -0.04 -0.06 -0.04 1.67 1.45 2nneA1 ARG 39 HG3 -0.10 -0.00 -0.02 -0.04 1.67 1.51 2nneA1 ARG 39 HD2 0.03 0.10 -0.49 -0.04 3.22 2.82 2nneA1 ARG 39 HD3 0.09 0.05 -0.06 -0.04 3.22 3.26 2nneA1 LEU 40 H -0.23 0.38 -0.10 -0.55 8.37 7.88 2nneA1 LEU 40 HA -0.17 0.26 0.87 -0.75 4.35 4.56 2nneA1 LEU 40 HB2 -0.48 -0.04 -0.10 -0.04 1.64 0.98 2nneA1 LEU 40 HB3 -0.58 -0.03 -0.18 -0.04 1.64 0.80 2nneA1 LEU 40 HG -0.33 -0.08 -0.46 -0.04 1.64 0.73 2nneA1 LEU 40 HD13 -1.11 -0.01 -0.15 -0.04 0.93 -0.38 2nneA1 LEU 40 HD23 -0.25 0.04 -0.25 -0.04 0.89 0.40 2nneA1 PHE 41 H 0.08 0.76 0.29 -0.55 8.34 8.92 2nneA1 PHE 41 HA 0.03 0.04 0.87 -0.75 4.62 4.81 2nneA1 PHE 41 HB2 -0.99 0.03 0.23 -0.04 3.15 2.38 2nneA1 PHE 41 HB3 -0.31 0.04 0.09 -0.04 3.06 2.84 2nneA1 PHE 41 HD2 -0.03 0.08 0.04 -0.04 7.28 7.33 2nneA1 PHE 41 HE2 0.03 0.04 -0.02 -0.04 7.38 7.39 2nneA1 PHE 41 HZ 0.03 -0.07 -0.04 -0.04 7.32 7.20 2nneA1 LEU 42 H 0.21 0.09 0.14 -0.55 8.37 8.26 2nneA1 LEU 42 HA -0.40 0.09 0.50 -0.75 4.35 3.79 2nneA1 LEU 42 HB2 -0.08 -0.02 -0.05 -0.04 1.64 1.44 2nneA1 LEU 42 HB3 0.09 -0.07 -0.24 -0.04 1.64 1.38 2nneA1 LEU 42 HG -0.20 0.06 -0.28 -0.04 1.64 1.18 2nneA1 LEU 42 HD13 -0.90 0.06 -0.08 -0.04 0.93 -0.04 2nneA1 LEU 42 HD23 -0.56 -0.02 -0.27 -0.04 0.89 0.01 2nneA1 GLU 43 H -0.23 0.52 0.47 -0.55 8.60 8.82 2nneA1 GLU 43 HA -0.11 0.25 1.04 -0.75 4.29 4.71 2nneA1 GLU 43 HB2 -0.04 -0.02 0.05 -0.04 2.09 2.04 2nneA1 GLU 43 HB3 -0.03 -0.08 0.00 -0.04 1.99 1.85 2nneA1 GLU 43 HG2 0.19 0.07 -0.12 -0.04 2.34 2.44 2nneA1 GLU 43 HG3 0.17 0.02 -0.25 -0.04 2.34 2.24 2nneA1 GLN 44 H -0.16 0.23 0.40 -0.55 8.47 8.40 2nneA1 GLN 44 HA 0.04 0.22 0.59 -0.75 4.36 4.47 2nneA1 GLN 44 HB2 -0.01 0.02 -0.01 -0.04 2.15 2.11 2nneA1 GLN 44 HB3 -0.05 0.14 -0.11 -0.04 2.02 1.95 2nneA1 GLN 44 HG2 -0.07 -0.06 -0.10 -0.04 2.40 2.13 2nneA1 GLN 44 HG3 -0.06 -0.04 -0.18 -0.04 2.39 2.07 2nneA1 GLN 44 HE21 -0.07 -0.01 -0.07 -0.04 6.97 6.77 2nneA1 GLN 44 HE22 -0.06 -0.01 -0.08 -0.04 7.69 7.50 2nneA1 ILE 45 H 0.16 0.73 0.29 -0.55 8.25 8.88 2nneA1 ILE 45 HA -0.03 0.21 0.93 -0.75 4.18 4.54 2nneA1 ILE 45 HB 0.23 0.23 0.08 -0.04 1.89 2.39 2nneA1 ILE 45 HG12 -0.21 -0.04 -0.12 -0.04 1.49 1.09 2nneA1 ILE 45 HG13 -0.05 -0.05 -0.34 -0.04 1.21 0.74 2nneA1 ILE 45 HG23 -0.01 -0.05 -0.33 -0.04 0.93 0.50 2nneA1 ILE 45 HD13 -0.47 0.01 -0.16 -0.04 0.88 0.22 2nneA1 HIS 46 H 0.09 0.68 0.25 -0.55 8.41 8.88 2nneA1 HIS 46 HA 0.00 0.13 0.98 -0.75 4.63 4.99 2nneA1 HIS 46 HB2 -0.01 0.04 0.01 -0.04 3.26 3.26 2nneA1 HIS 46 HB3 -0.01 -0.11 0.14 -0.04 3.20 3.19 2nneA1 HIS 46 HD2 -0.01 0.03 0.08 -0.04 6.97 7.03 2nneA1 HIS 46 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 2nneA1 VAL 47 H -0.12 0.19 0.12 -0.55 8.24 7.89 2nneA1 VAL 47 HA -0.03 0.12 0.71 -0.75 4.13 4.17 2nneA1 VAL 47 HB -0.07 -0.02 0.14 -0.04 2.12 2.13 2nneA1 VAL 47 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 2nneA1 VAL 47 HG23 0.02 0.05 -0.14 -0.04 0.95 0.83 2nneA1 LEU 48 H -0.01 0.60 0.32 -0.55 8.37 8.73 2nneA1 LEU 48 HA -0.07 0.19 0.79 -0.75 4.35 4.51 2nneA1 LEU 48 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.57 2nneA1 LEU 48 HB3 0.00 -0.12 0.13 -0.04 1.64 1.61 2nneA1 LEU 48 HG -0.00 0.05 -0.29 -0.04 1.64 1.35 2nneA1 LEU 48 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.85 2nneA1 LEU 48 HD23 -0.05 0.05 -0.11 -0.04 0.89 0.73 2nneA1 GLU 49 H -0.00 0.13 0.13 -0.55 8.60 8.32 2nneA1 GLU 49 HA 0.01 0.09 0.30 -0.75 4.29 3.93 2nneA1 GLU 49 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 2nneA1 GLU 49 HB3 0.01 -0.04 0.14 -0.04 1.99 2.06 2nneA1 GLU 49 HG2 0.01 0.04 -0.13 -0.04 2.34 2.23 2nneA1 GLU 49 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 2nneA1 LYS 50 H 0.04 -0.01 -0.15 -0.55 8.42 7.75 2nneA1 LYS 50 HA 0.05 0.26 0.90 -0.75 4.32 4.78 2nneA1 LYS 50 HB2 0.03 -0.04 0.03 -0.04 1.87 1.85 2nneA1 LYS 50 HB3 0.03 0.02 0.19 -0.04 1.79 1.98 2nneA1 LYS 50 HG2 0.02 0.10 -0.06 -0.04 1.46 1.48 2nneA1 LYS 50 HG3 0.02 -0.08 -0.21 -0.04 1.46 1.14 2nneA1 LYS 50 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 2nneA1 LYS 50 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 2nneA1 LYS 50 HE2 0.00 0.03 -0.02 -0.04 2.99 2.97 2nneA1 LYS 50 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2nneA1 SER 51 H 0.09 0.28 -0.16 -0.55 8.46 8.12 2nneA1 SER 51 HA 0.21 0.19 0.83 -0.75 4.49 4.98 2nneA1 SER 51 HB2 0.09 0.14 0.03 -0.04 3.95 4.16 2nneA1 SER 51 HB3 0.08 0.03 -0.27 -0.04 3.93 3.73 2nneA1 LEU 52 H 0.05 0.70 0.35 -0.55 8.37 8.92 2nneA1 LEU 52 HA -0.01 0.23 0.84 -0.75 4.35 4.65 2nneA1 LEU 52 HB2 -0.11 -0.06 0.05 -0.04 1.64 1.47 2nneA1 LEU 52 HB3 -0.09 0.03 -0.09 -0.04 1.64 1.45 2nneA1 LEU 52 HG -0.56 -0.04 -0.30 -0.04 1.64 0.70 2nneA1 LEU 52 HD13 -0.50 -0.00 -0.17 -0.04 0.93 0.22 2nneA1 LEU 52 HD23 -0.06 0.03 -0.09 -0.04 0.89 0.72 2nneA1 VAL 53 H 0.04 0.70 0.28 -0.55 8.24 8.72 2nneA1 VAL 53 HA 0.04 0.28 1.15 -0.75 4.13 4.84 2nneA1 VAL 53 HB 0.10 -0.06 0.14 -0.04 2.12 2.27 2nneA1 VAL 53 HG13 0.03 0.01 -0.16 -0.04 0.97 0.80 2nneA1 VAL 53 HG23 0.08 -0.01 -0.09 -0.04 0.95 0.89 2nneA1 LEU 54 H 0.00 0.76 0.33 -0.55 8.37 8.92 2nneA1 LEU 54 HA -0.20 0.25 0.91 -0.75 4.35 4.56 2nneA1 LEU 54 HB2 0.05 -0.06 0.06 -0.04 1.64 1.64 2nneA1 LEU 54 HB3 -0.46 0.04 -0.07 -0.04 1.64 1.11 2nneA1 LEU 54 HG -0.01 0.01 -0.21 -0.04 1.64 1.39 2nneA1 LEU 54 HD13 -0.00 -0.01 -0.19 -0.04 0.93 0.69 2nneA1 LEU 54 HD23 -0.19 0.01 -0.23 -0.04 0.89 0.44 2nneA1 LYS 55 H -0.27 0.61 0.37 -0.55 8.42 8.57 2nneA1 LYS 55 HA -0.05 0.24 1.08 -0.75 4.32 4.83 2nneA1 LYS 55 HB2 -0.11 -0.05 0.23 -0.04 1.87 1.90 2nneA1 LYS 55 HB3 -0.05 0.06 0.04 -0.04 1.79 1.80 2nneA1 LYS 55 HG2 -0.06 -0.01 -0.06 -0.04 1.46 1.29 2nneA1 LYS 55 HG3 -0.03 0.03 -0.03 -0.04 1.46 1.40 2nneA1 LYS 55 HD2 -0.04 -0.03 -0.19 -0.04 1.69 1.39 2nneA1 LYS 55 HD3 -0.04 -0.05 -0.74 -0.04 1.68 0.81 2nneA1 LYS 55 HE2 -0.01 0.16 -0.34 -0.04 2.99 2.76 2nneA1 LYS 55 HE3 -0.07 0.10 -0.16 -0.04 2.99 2.83 2nneA1 PHE 56 H 0.14 0.82 0.38 -0.55 8.34 9.13 2nneA1 PHE 56 HA -0.02 0.21 0.97 -0.75 4.62 5.02 2nneA1 PHE 56 HB2 -0.08 -0.04 -0.11 -0.04 3.15 2.88 2nneA1 PHE 56 HB3 -0.08 0.06 -0.10 -0.04 3.06 2.90 2nneA1 PHE 56 HD2 -0.12 0.02 -0.50 -0.04 7.28 6.63 2nneA1 PHE 56 HE2 -0.16 -0.01 -0.23 -0.04 7.38 6.94 2nneA1 PHE 56 HZ -0.26 -0.02 -0.20 -0.04 7.32 6.79 2nneA1 HIS 57 H -0.01 0.64 0.33 -0.55 8.41 8.83 2nneA1 HIS 57 HA 0.12 0.25 0.34 -0.75 4.63 4.58 2nneA1 HIS 57 HB2 0.07 0.10 0.10 -0.04 3.26 3.49 2nneA1 HIS 57 HB3 0.07 -0.04 0.11 -0.04 3.20 3.30 2nneA1 HIS 57 HD2 -0.00 0.02 -0.13 -0.04 6.97 6.81 2nneA1 HIS 57 HE1 0.07 0.01 -0.03 -0.04 7.75 7.75 2nneA1 GLY 58 H 0.19 0.67 0.03 -0.55 8.43 8.77 2nneA1 GLY 58 HA2 0.27 0.06 0.20 -0.51 4.01 4.03 2nneA1 GLY 58 HA3 0.15 0.16 0.50 -0.51 4.01 4.31 2nneA1 SER 69 HA 0.04 -0.13 0.36 -0.75 4.49 4.00 2nneA1 SER 69 HB2 0.04 -0.05 0.27 -0.04 3.95 4.16 2nneA1 SER 69 HB3 0.06 0.17 0.50 -0.04 3.93 4.61 2nneA1 GLU 70 H 0.05 0.05 0.11 -0.55 8.60 8.26 2nneA1 GLU 70 HA 0.12 0.26 0.83 -0.75 4.29 4.74 2nneA1 GLU 70 HB2 0.04 -0.07 0.12 -0.04 2.09 2.14 2nneA1 GLU 70 HB3 0.05 0.00 -0.03 -0.04 1.99 1.97 2nneA1 GLU 70 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.29 2nneA1 GLU 70 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 2nneA1 LEU 71 H 0.12 0.68 0.24 -0.55 8.37 8.86 2nneA1 LEU 71 HA 0.06 0.11 0.83 -0.75 4.35 4.60 2nneA1 LEU 71 HB2 0.06 0.05 -0.26 -0.04 1.64 1.44 2nneA1 LEU 71 HB3 0.07 -0.06 -0.13 -0.04 1.64 1.48 2nneA1 LEU 71 HG 0.04 0.04 -0.06 -0.04 1.64 1.62 2nneA1 LEU 71 HD13 -0.08 -0.00 -0.15 -0.04 0.93 0.65 2nneA1 LEU 71 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 2nneA1 SER 72 H 0.06 0.22 0.15 -0.55 8.46 8.35 2nneA1 SER 72 HA 0.07 0.37 1.01 -0.75 4.49 5.19 2nneA1 SER 72 HB2 0.04 -0.04 0.07 -0.04 3.95 3.98 2nneA1 SER 72 HB3 0.03 -0.01 -0.04 -0.04 3.93 3.87 2nneA1 MET 73 H 0.07 0.66 0.32 -0.55 8.47 8.98 2nneA1 MET 73 HA 0.07 0.16 0.92 -0.75 4.52 4.92 2nneA1 MET 73 HB2 0.16 0.03 -0.01 -0.04 2.15 2.29 2nneA1 MET 73 HB3 0.09 -0.00 -0.20 -0.04 2.03 1.88 2nneA1 MET 73 HG2 0.05 0.06 -0.03 -0.04 2.63 2.67 2nneA1 MET 73 HG3 -0.01 0.01 -0.27 -0.04 2.56 2.26 2nneA1 MET 73 HE3 -0.78 0.00 -0.19 -0.04 2.10 1.08 2nneA1 VAL 74 H 0.08 0.20 0.19 -0.55 8.24 8.16 2nneA1 VAL 74 HA 0.06 0.27 1.14 -0.75 4.13 4.85 2nneA1 VAL 74 HB 0.07 -0.02 0.16 -0.04 2.12 2.28 2nneA1 VAL 74 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.79 2nneA1 VAL 74 HG23 0.05 -0.00 -0.10 -0.04 0.95 0.86 2nneA1 ALA 75 H 0.08 0.76 0.33 -0.55 8.40 9.03 2nneA1 ALA 75 HA 0.14 0.34 0.96 -0.75 4.34 5.03 2nneA1 ALA 75 HB3 0.18 -0.03 -0.05 -0.04 1.41 1.47 2nneA1 ASP 76 H 0.11 0.59 0.37 -0.55 8.40 8.92 2nneA1 ASP 76 HA 0.13 0.13 0.93 -0.75 4.63 5.07 2nneA1 ASP 76 HB2 0.07 -0.04 0.14 -0.04 2.71 2.84 2nneA1 ASP 76 HB3 0.05 0.14 0.09 -0.04 2.70 2.93 2nneA1 LYS 77 H 0.06 0.48 0.32 -0.55 8.42 8.71 2nneA1 LYS 77 HA -0.54 0.12 0.65 -0.75 4.32 3.78 2nneA1 LYS 77 HB2 -0.07 -0.04 0.16 -0.04 1.87 1.88 2nneA1 LYS 77 HB3 -0.22 0.09 0.10 -0.04 1.79 1.72 2nneA1 LYS 77 HG2 -0.32 -0.04 -0.04 -0.04 1.46 1.02 2nneA1 LYS 77 HG3 0.07 0.06 -0.17 -0.04 1.46 1.39 2nneA1 LYS 77 HD2 0.04 -0.07 0.12 -0.04 1.69 1.74 2nneA1 LYS 77 HD3 -0.03 -0.01 0.07 -0.04 1.68 1.67 2nneA1 LYS 77 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.98 2nneA1 LYS 77 HE3 -0.07 -0.05 0.01 -0.04 2.99 2.83 2nneA1 THR 78 H -0.27 0.55 0.27 -0.55 8.28 8.29 2nneA1 THR 78 HA -0.04 0.17 0.79 -0.75 4.39 4.55 2nneA1 THR 78 HB -0.02 -0.13 0.17 -0.04 4.32 4.29 2nneA1 THR 78 HG23 -0.06 0.02 -0.19 -0.04 1.22 0.96 2nneA1 GLU 79 H -0.03 0.10 0.11 -0.55 8.60 8.23 2nneA1 GLU 79 HA -0.04 0.17 0.49 -0.75 4.29 4.15 2nneA1 GLU 79 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.09 2nneA1 GLU 79 HB3 -0.02 0.01 0.08 -0.04 1.99 2.02 2nneA1 GLU 79 HG2 -0.02 0.04 0.01 -0.04 2.34 2.32 2nneA1 GLU 79 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 2nneA1 LYS 80 H -0.07 0.02 -0.18 -0.55 8.42 7.64 2nneA1 LYS 80 HA -0.04 0.17 0.94 -0.75 4.32 4.63 2nneA1 LYS 80 HB2 -0.05 0.11 -0.02 -0.04 1.87 1.87 2nneA1 LYS 80 HB3 -0.03 0.01 0.01 -0.04 1.79 1.74 2nneA1 LYS 80 HG2 -0.06 -0.14 0.06 -0.04 1.46 1.29 2nneA1 LYS 80 HG3 -0.06 0.03 -0.04 -0.04 1.46 1.34 2nneA1 LYS 80 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 2nneA1 LYS 80 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.63 2nneA1 LYS 80 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2nneA1 LYS 80 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.84 2nneA1 ALA 81 H -0.04 0.13 0.12 -0.55 8.40 8.05 2nneA1 ALA 81 HA -0.08 0.03 0.34 -0.75 4.34 3.88 2nneA1 ALA 81 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 2nneA1 GLY 82 H -0.13 0.12 0.17 -0.55 8.43 8.04 2nneA1 GLY 82 HA2 -0.07 -0.03 0.29 -0.51 4.01 3.69 2nneA1 GLY 82 HA3 -0.14 0.10 0.02 -0.51 4.01 3.48 2nneA1 GLU 83 H -0.24 0.46 -0.29 -0.55 8.60 8.00 2nneA1 GLU 83 HA -0.17 0.31 1.09 -0.75 4.29 4.77 2nneA1 GLU 83 HB2 -0.11 -0.01 -0.08 -0.04 2.09 1.85 2nneA1 GLU 83 HB3 -0.15 -0.07 0.06 -0.04 1.99 1.79 2nneA1 GLU 83 HG2 -0.16 0.05 -0.09 -0.04 2.34 2.10 2nneA1 GLU 83 HG3 -0.10 0.04 -0.03 -0.04 2.34 2.20 2nneA1 TYR 84 H -0.39 0.66 0.38 -0.55 8.29 8.39 2nneA1 TYR 84 HA -0.24 0.29 0.96 -0.75 4.56 4.81 2nneA1 TYR 84 HB2 -1.67 -0.02 -0.07 -0.04 3.06 1.25 2nneA1 TYR 84 HB3 -0.45 -0.02 -0.18 -0.04 2.98 2.30 2nneA1 TYR 84 HD2 -0.21 0.05 -0.49 -0.04 7.15 6.46 2nneA1 TYR 84 HE2 0.02 -0.02 -0.25 -0.04 6.85 6.55 2nneA1 SER 85 H -0.02 0.66 0.32 -0.55 8.46 8.88 2nneA1 SER 85 HA -0.16 0.31 1.08 -0.75 4.49 4.96 2nneA1 SER 85 HB2 -0.11 0.05 0.16 -0.04 3.95 4.01 2nneA1 SER 85 HB3 -0.02 -0.07 -0.02 -0.04 3.93 3.78 2nneA1 VAL 86 H -0.10 0.60 0.33 -0.55 8.24 8.52 2nneA1 VAL 86 HA 0.11 0.11 0.71 -0.75 4.13 4.30 2nneA1 VAL 86 HB 0.17 0.03 -0.18 -0.04 2.12 2.10 2nneA1 VAL 86 HG13 0.17 -0.01 -0.22 -0.04 0.97 0.87 2nneA1 VAL 86 HG23 0.11 0.05 -0.16 -0.04 0.95 0.92 2nneA1 THR 87 H 0.13 0.18 0.19 -0.55 8.28 8.23 2nneA1 THR 87 HA 0.16 0.21 0.98 -0.75 4.39 4.99 2nneA1 THR 87 HB 0.11 -0.01 0.23 -0.04 4.32 4.61 2nneA1 THR 87 HG23 0.09 -0.00 -0.06 -0.04 1.22 1.21 2nneA1 TYR 88 H 0.15 0.63 0.14 -0.55 8.29 8.66 2nneA1 TYR 88 HA -0.01 -0.01 0.38 -0.75 4.56 4.16 2nneA1 TYR 88 HB2 -0.04 0.10 -0.06 -0.04 3.06 3.01 2nneA1 TYR 88 HB3 -0.04 -0.01 -0.14 -0.04 2.98 2.76 2nneA1 TYR 88 HD2 -0.30 -0.01 -0.13 -0.04 7.15 6.66 2nneA1 TYR 88 HE2 -0.74 0.03 -0.15 -0.04 6.85 5.95 2nneA1 ASP 89 H -0.44 0.13 0.07 -0.55 8.40 7.61 2nneA1 ASP 89 HA -0.17 -0.02 0.30 -0.75 4.63 3.99 2nneA1 ASP 89 HB2 -0.79 0.02 -0.03 -0.04 2.71 1.87 2nneA1 ASP 89 HB3 -0.16 0.12 -0.01 -0.04 2.70 2.61 2nneA1 GLY 90 H 0.01 0.01 -0.13 -0.55 8.43 7.78 2nneA1 GLY 90 HA2 0.09 -0.06 0.36 -0.51 4.01 3.89 2nneA1 GLY 90 HA3 0.10 0.24 0.78 -0.51 4.01 4.62 2nneA1 PHE 91 H 0.19 0.67 0.36 -0.55 8.34 9.01 2nneA1 PHE 91 HA 0.05 0.11 0.90 -0.75 4.62 4.92 2nneA1 PHE 91 HB2 0.02 -0.05 0.08 -0.04 3.15 3.15 2nneA1 PHE 91 HB3 0.00 0.01 0.23 -0.04 3.06 3.26 2nneA1 PHE 91 HD2 0.01 -0.03 -0.04 -0.04 7.28 7.18 2nneA1 PHE 91 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.25 2nneA1 PHE 91 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.19 2nneA1 ASN 92 H -0.30 0.49 0.35 -0.55 8.53 8.52 2nneA1 ASN 92 HA -0.27 0.38 1.17 -0.75 4.76 5.29 2nneA1 ASN 92 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 2nneA1 ASN 92 HB3 0.01 -0.01 -0.06 -0.04 2.79 2.68 2nneA1 ASN 92 HD21 0.27 0.54 -0.08 -0.04 7.03 7.72 2nneA1 ASN 92 HD22 0.13 0.21 0.00 -0.04 7.74 8.05 2nneA1 THR 93 H -0.24 0.61 0.44 -0.55 8.28 8.54 2nneA1 THR 93 HA -0.22 0.31 1.03 -0.75 4.39 4.76 2nneA1 THR 93 HB -0.11 0.01 0.11 -0.04 4.32 4.29 2nneA1 THR 93 HG23 -0.24 -0.01 -0.09 -0.04 1.22 0.83 2nneA1 PHE 94 H -0.32 0.69 0.40 -0.55 8.34 8.56 2nneA1 PHE 94 HA -0.06 0.23 0.94 -0.75 4.62 4.97 2nneA1 PHE 94 HB2 -0.03 0.09 0.05 -0.04 3.15 3.22 2nneA1 PHE 94 HB3 -0.07 -0.05 -0.14 -0.04 3.06 2.77 2nneA1 PHE 94 HD2 -0.02 0.02 -0.35 -0.04 7.28 6.89 2nneA1 PHE 94 HE2 -0.10 -0.01 -0.26 -0.04 7.38 6.97 2nneA1 PHE 94 HZ -0.21 -0.01 -0.19 -0.04 7.32 6.86 2nneA1 THR 95 H 0.20 0.58 0.44 -0.55 8.28 8.96 2nneA1 THR 95 HA 0.07 0.33 0.83 -0.75 4.39 4.87 2nneA1 THR 95 HB -0.01 -0.12 0.11 -0.04 4.32 4.26 2nneA1 THR 95 HG23 -0.01 0.03 -0.16 -0.04 1.22 1.03 2nneA1 ILE 96 H -0.04 0.17 0.15 -0.55 8.25 7.99 2nneA1 ILE 96 HA 0.06 0.34 1.09 -0.75 4.18 4.90 2nneA1 ILE 96 HB -0.15 -0.13 0.20 -0.04 1.89 1.77 2nneA1 ILE 96 HG12 -0.00 0.06 -0.15 -0.04 1.49 1.35 2nneA1 ILE 96 HG13 0.15 -0.06 -0.38 -0.04 1.21 0.88 2nneA1 ILE 96 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.79 2nneA1 ILE 96 HD13 0.08 0.01 -0.11 -0.04 0.88 0.82 2nneA1 PRO 97 HA 0.00 -0.04 0.49 -0.51 4.44 4.38 2nneA1 PRO 97 HB2 0.06 0.04 -0.07 -0.04 2.28 2.27 2nneA1 PRO 97 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 2nneA1 PRO 97 HG2 0.08 0.05 -0.09 -0.04 2.03 2.03 2nneA1 PRO 97 HG3 0.02 0.04 -0.07 -0.04 2.03 1.98 2nneA1 PRO 97 HD2 0.09 0.27 0.28 -0.04 3.68 4.28 2nneA1 PRO 97 HD3 0.08 0.04 -0.13 -0.04 3.65 3.61 2nneA1 LYS 98 H 0.08 0.34 -0.11 -0.55 8.42 8.18 2nneA1 LYS 98 HA 0.06 0.29 0.68 -0.75 4.32 4.60 2nneA1 LYS 98 HB2 0.13 0.04 -0.27 -0.04 1.87 1.73 2nneA1 LYS 98 HB3 0.27 -0.08 0.00 -0.04 1.79 1.94 2nneA1 LYS 98 HG2 0.22 -0.04 -0.08 -0.04 1.46 1.51 2nneA1 LYS 98 HG3 0.40 -0.05 -0.17 -0.04 1.46 1.60 2nneA1 LYS 98 HD2 0.12 -0.07 -0.05 -0.04 1.69 1.66 2nneA1 LYS 98 HD3 0.08 0.13 0.07 -0.04 1.68 1.92 2nneA1 LYS 98 HE2 0.07 0.16 0.01 -0.04 2.99 3.18 2nneA1 LYS 98 HE3 0.08 -0.05 -0.05 -0.04 2.99 2.93 2nneA1 THR 99 H -0.07 0.60 0.37 -0.55 8.28 8.64 2nneA1 THR 99 HA -0.44 0.13 0.59 -0.75 4.39 3.92 2nneA1 THR 99 HB -0.11 -0.01 0.10 -0.04 4.32 4.26 2nneA1 THR 99 HG23 -0.24 0.03 -0.11 -0.04 1.22 0.86 2nneA1 ASP 100 H -1.08 0.29 0.26 -0.55 8.40 7.33 2nneA1 ASP 100 HA -0.33 0.40 1.08 -0.75 4.63 5.02 2nneA1 ASP 100 HB2 -0.08 0.18 0.21 -0.04 2.71 2.98 2nneA1 ASP 100 HB3 -0.32 -0.03 0.06 -0.04 2.70 2.36 2nneA1 TYR 101 H -0.23 0.11 -0.02 -0.55 8.29 7.61 2nneA1 TYR 101 HA 0.24 0.07 0.28 -0.75 4.56 4.40 2nneA1 TYR 101 HB2 0.01 0.17 0.14 -0.04 3.06 3.34 2nneA1 TYR 101 HB3 0.04 0.17 0.03 -0.04 2.98 3.18 2nneA1 TYR 101 HD2 0.04 0.12 -0.25 -0.04 7.15 7.02 2nneA1 TYR 101 HE2 -0.09 0.00 -0.19 -0.04 6.85 6.53 2nneA1 ASP 102 H 0.08 0.44 -0.44 -0.55 8.40 7.92 2nneA1 ASP 102 HA -0.02 0.24 0.50 -0.75 4.63 4.60 2nneA1 ASP 102 HB2 0.04 -0.02 0.08 -0.04 2.71 2.77 2nneA1 ASP 102 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 2nneA1 ASN 103 H 0.05 -0.12 -0.11 -0.55 8.53 7.80 2nneA1 ASN 103 HA 0.08 0.24 1.03 -0.75 4.76 5.36 2nneA1 ASN 103 HB2 0.23 -0.08 0.12 -0.04 2.88 3.11 2nneA1 ASN 103 HB3 0.24 -0.05 0.02 -0.04 2.79 2.96 2nneA1 ASN 103 HD21 0.07 0.05 -0.06 -0.04 7.03 7.06 2nneA1 ASN 103 HD22 0.11 -0.02 -0.04 -0.04 7.74 7.75 2nneA1 PHE 104 H -0.03 -0.04 0.16 -0.55 8.34 7.87 2nneA1 PHE 104 HA 0.40 0.52 1.18 -0.75 4.62 5.96 2nneA1 PHE 104 HB2 0.08 0.09 0.03 -0.04 3.15 3.31 2nneA1 PHE 104 HB3 0.11 -0.07 -0.14 -0.04 3.06 2.92 2nneA1 PHE 104 HD2 0.07 0.04 -0.22 -0.04 7.28 7.12 2nneA1 PHE 104 HE2 0.04 0.06 -0.23 -0.04 7.38 7.21 2nneA1 PHE 104 HZ 0.03 0.06 -0.17 -0.04 7.32 7.20 2nneA1 LEU 105 H 0.24 0.61 0.34 -0.55 8.37 9.02 2nneA1 LEU 105 HA -0.07 0.08 0.90 -0.75 4.35 4.50 2nneA1 LEU 105 HB2 -1.22 0.06 -0.20 -0.04 1.64 0.24 2nneA1 LEU 105 HB3 -0.73 -0.03 0.04 -0.04 1.64 0.88 2nneA1 LEU 105 HG -0.23 -0.02 -0.02 -0.04 1.64 1.33 2nneA1 LEU 105 HD13 -0.77 0.01 -0.11 -0.04 0.93 0.02 2nneA1 LEU 105 HD23 -0.25 -0.01 -0.38 -0.04 0.89 0.21 2nneA1 MET 106 H 0.15 0.68 0.35 -0.55 8.47 9.10 2nneA1 MET 106 HA 0.14 0.35 1.17 -0.75 4.52 5.42 2nneA1 MET 106 HB2 0.20 -0.08 0.23 -0.04 2.15 2.47 2nneA1 MET 106 HB3 0.28 0.03 0.06 -0.04 2.03 2.35 2nneA1 MET 106 HG2 0.19 0.01 -0.05 -0.04 2.63 2.74 2nneA1 MET 106 HG3 0.39 -0.02 -0.11 -0.04 2.56 2.77 2nneA1 MET 106 HE3 -0.33 -0.03 -0.18 -0.04 2.10 1.52 2nneA1 ALA 107 H 0.18 0.59 0.39 -0.55 8.40 9.02 2nneA1 ALA 107 HA 0.10 0.21 1.12 -0.75 4.34 5.02 2nneA1 ALA 107 HB3 0.04 -0.01 -0.00 -0.04 1.41 1.40 2nneA1 HIS 108 H 0.16 0.61 0.39 -0.55 8.41 9.01 2nneA1 HIS 108 HA -0.05 0.25 1.08 -0.75 4.63 5.15 2nneA1 HIS 108 HB2 -0.19 -0.01 0.01 -0.04 3.26 3.04 2nneA1 HIS 108 HB3 -0.06 -0.08 0.16 -0.04 3.20 3.18 2nneA1 HIS 108 HD2 -0.35 0.00 -0.02 -0.04 6.97 6.56 2nneA1 HIS 108 HE1 -0.00 -0.02 -0.09 -0.04 7.75 7.59 2nneA1 LEU 109 H -0.33 0.84 0.43 -0.55 8.37 8.76 2nneA1 LEU 109 HA -0.08 0.27 1.22 -0.75 4.35 5.00 2nneA1 LEU 109 HB2 -0.04 -0.04 -0.13 -0.04 1.64 1.38 2nneA1 LEU 109 HB3 -0.12 -0.02 0.07 -0.04 1.64 1.53 2nneA1 LEU 109 HG -0.04 0.14 -0.09 -0.04 1.64 1.60 2nneA1 LEU 109 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 2nneA1 LEU 109 HD23 -0.24 -0.03 -0.41 -0.04 0.89 0.17 2nneA1 ILE 110 H -0.17 0.73 0.45 -0.55 8.25 8.70 2nneA1 ILE 110 HA -0.32 0.24 1.12 -0.75 4.18 4.47 2nneA1 ILE 110 HB -0.12 -0.05 0.23 -0.04 1.89 1.90 2nneA1 ILE 110 HG12 -0.15 -0.04 -0.13 -0.04 1.49 1.12 2nneA1 ILE 110 HG13 -0.01 -0.02 -0.01 -0.04 1.21 1.12 2nneA1 ILE 110 HG23 -0.10 -0.00 -0.11 -0.04 0.93 0.68 2nneA1 ILE 110 HD13 -0.06 0.02 0.01 -0.04 0.88 0.81 2nneA1 ASN 111 H -0.67 0.55 0.33 -0.55 8.53 8.20 2nneA1 ASN 111 HA -0.26 0.26 0.95 -0.75 4.76 4.96 2nneA1 ASN 111 HB2 -0.79 0.01 -0.07 -0.04 2.88 1.99 2nneA1 ASN 111 HB3 -1.80 -0.09 0.06 -0.04 2.79 0.92 2nneA1 ASN 111 HD21 0.22 0.36 -0.19 -0.04 7.03 7.37 2nneA1 ASN 111 HD22 0.12 -0.03 -0.23 -0.04 7.74 7.56 2nneA1 GLU 112 H -0.03 0.57 0.29 -0.55 8.60 8.89 2nneA1 GLU 112 HA -0.01 0.35 1.02 -0.75 4.29 4.89 2nneA1 GLU 112 HB2 0.18 -0.01 0.21 -0.04 2.09 2.43 2nneA1 GLU 112 HB3 0.08 -0.06 0.06 -0.04 1.99 2.03 2nneA1 GLU 112 HG2 0.02 0.10 0.03 -0.04 2.34 2.45 2nneA1 GLU 112 HG3 -0.02 -0.03 -0.49 -0.04 2.34 1.77 2nneA1 LYS 113 H 0.05 0.42 0.03 -0.55 8.42 8.37 2nneA1 LYS 113 HA 0.07 0.05 0.82 -0.75 4.32 4.50 2nneA1 LYS 113 HB2 0.10 0.18 -0.12 -0.04 1.87 1.99 2nneA1 LYS 113 HB3 0.11 -0.00 -0.03 -0.04 1.79 1.82 2nneA1 LYS 113 HG2 0.05 -0.01 -0.18 -0.04 1.46 1.28 2nneA1 LYS 113 HG3 0.06 -0.07 -0.05 -0.04 1.46 1.35 2nneA1 LYS 113 HD2 0.09 0.16 -0.22 -0.04 1.69 1.68 2nneA1 LYS 113 HD3 0.10 -0.01 -0.10 -0.04 1.68 1.63 2nneA1 LYS 113 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.89 2nneA1 LYS 113 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.84 2nneA1 ASP 114 H 0.04 0.17 0.13 -0.55 8.40 8.19 2nneA1 ASP 114 HA 0.02 0.05 0.35 -0.75 4.63 4.29 2nneA1 ASP 114 HB2 0.03 0.12 -0.14 -0.04 2.71 2.67 2nneA1 ASP 114 HB3 0.02 0.04 0.19 -0.04 2.70 2.91 2nneA1 GLY 115 H 0.03 0.02 -0.31 -0.55 8.43 7.62 2nneA1 GLY 115 HA2 0.02 -0.01 0.25 -0.51 4.01 3.77 2nneA1 GLY 115 HA3 0.02 0.09 0.37 -0.51 4.01 3.97 2nneA1 GLU 116 H 0.04 0.46 -0.40 -0.55 8.60 8.15 2nneA1 GLU 116 HA 0.03 0.17 0.83 -0.75 4.29 4.57 2nneA1 GLU 116 HB2 0.06 0.04 0.04 -0.04 2.09 2.20 2nneA1 GLU 116 HB3 0.05 -0.06 0.19 -0.04 1.99 2.13 2nneA1 GLU 116 HG2 0.03 0.01 -0.10 -0.04 2.34 2.24 2nneA1 GLU 116 HG3 0.03 0.15 -0.04 -0.04 2.34 2.44 2nneA1 THR 117 H 0.06 0.27 0.25 -0.55 8.28 8.31 2nneA1 THR 117 HA -0.03 0.32 0.83 -0.75 4.39 4.76 2nneA1 THR 117 HB 0.00 0.01 -0.16 -0.04 4.32 4.13 2nneA1 THR 117 HG23 0.02 -0.03 -0.10 -0.04 1.22 1.07 2nneA1 PHE 118 H -0.34 0.52 0.38 -0.55 8.34 8.35 2nneA1 PHE 118 HA -0.05 0.09 0.25 -0.75 4.62 4.15 2nneA1 PHE 118 HB2 -0.09 -0.10 0.16 -0.04 3.15 3.08 2nneA1 PHE 118 HB3 -0.07 0.12 0.11 -0.04 3.06 3.17 2nneA1 PHE 118 HD2 -0.15 0.08 -0.29 -0.04 7.28 6.88 2nneA1 PHE 118 HE2 -0.39 0.04 -0.16 -0.04 7.38 6.84 2nneA1 PHE 118 HZ -1.92 0.05 -0.12 -0.04 7.32 5.30 2nneA1 GLN 119 H 0.13 0.08 0.21 -0.55 8.47 8.35 2nneA1 GLN 119 HA -0.19 0.34 1.13 -0.75 4.36 4.88 2nneA1 GLN 119 HB2 0.07 -0.16 0.15 -0.04 2.15 2.16 2nneA1 GLN 119 HB3 0.03 0.09 0.02 -0.04 2.02 2.11 2nneA1 GLN 119 HG2 0.06 0.04 0.01 -0.04 2.40 2.47 2nneA1 GLN 119 HG3 0.06 -0.08 0.02 -0.04 2.39 2.35 2nneA1 GLN 119 HE21 0.12 0.60 0.11 -0.04 6.97 7.75 2nneA1 GLN 119 HE22 0.08 -0.14 0.04 -0.04 7.69 7.63 2nneA1 LEU 120 H -0.21 0.78 0.42 -0.55 8.37 8.82 2nneA1 LEU 120 HA 0.05 0.28 1.05 -0.75 4.35 4.97 2nneA1 LEU 120 HB2 0.12 -0.04 -0.06 -0.04 1.64 1.63 2nneA1 LEU 120 HB3 -0.09 -0.05 0.08 -0.04 1.64 1.54 2nneA1 LEU 120 HG 0.10 -0.02 -0.08 -0.04 1.64 1.59 2nneA1 LEU 120 HD13 0.05 -0.02 -0.40 -0.04 0.93 0.52 2nneA1 LEU 120 HD23 0.07 0.06 0.02 -0.04 0.89 1.00 2nneA1 MET 121 H 0.06 0.71 0.36 -0.55 8.47 9.05 2nneA1 MET 121 HA 0.09 0.32 1.07 -0.75 4.52 5.24 2nneA1 MET 121 HB2 0.06 -0.08 0.02 -0.04 2.15 2.10 2nneA1 MET 121 HB3 0.07 0.05 0.08 -0.04 2.03 2.20 2nneA1 MET 121 HG2 0.05 -0.02 -0.44 -0.04 2.63 2.19 2nneA1 MET 121 HG3 -0.03 -0.03 -0.17 -0.04 2.56 2.28 2nneA1 MET 121 HE3 -0.04 0.01 0.00 -0.04 2.10 2.04 2nneA1 GLY 122 H 0.17 0.53 0.36 -0.55 8.43 8.95 2nneA1 GLY 122 HA2 -0.16 0.28 1.13 -0.51 4.01 4.76 2nneA1 GLY 122 HA3 -0.14 0.01 0.38 -0.51 4.01 3.75 2nneA1 LEU 123 H -0.76 0.77 0.41 -0.55 8.37 8.25 2nneA1 LEU 123 HA -0.44 0.25 1.10 -0.75 4.35 4.51 2nneA1 LEU 123 HB2 -2.21 0.00 0.03 -0.04 1.64 -0.58 2nneA1 LEU 123 HB3 -0.88 -0.11 0.24 -0.04 1.64 0.84 2nneA1 LEU 123 HG -0.24 0.04 -0.31 -0.04 1.64 1.10 2nneA1 LEU 123 HD13 -0.14 0.01 -0.05 -0.04 0.93 0.71 2nneA1 LEU 123 HD23 -0.27 -0.03 -0.14 -0.04 0.89 0.40 2nneA1 TYR 124 H -0.03 0.70 0.39 -0.55 8.29 8.80 2nneA1 TYR 124 HA 0.07 0.29 1.09 -0.75 4.56 5.26 2nneA1 TYR 124 HB2 -0.35 -0.05 0.03 -0.04 3.06 2.64 2nneA1 TYR 124 HB3 0.10 0.07 -0.05 -0.04 2.98 3.05 2nneA1 TYR 124 HD2 -0.11 0.10 -0.27 -0.04 7.15 6.82 2nneA1 TYR 124 HE2 -0.07 -0.00 -0.08 -0.04 6.85 6.66 2nneA1 GLY 125 H 0.43 0.61 0.32 -0.55 8.43 9.24 2nneA1 GLY 125 HA2 0.47 0.28 1.08 -0.51 4.01 5.34 2nneA1 GLY 125 HA3 0.25 0.04 0.28 -0.51 4.01 4.07 2nneA1 ARG 126 H 0.11 0.44 0.24 -0.55 8.46 8.70 2nneA1 ARG 126 HA -0.39 0.24 0.50 -0.75 4.34 3.93 2nneA1 ARG 126 HB2 -0.11 -0.07 0.16 -0.04 1.90 1.83 2nneA1 ARG 126 HB3 -0.24 -0.03 0.05 -0.04 1.80 1.53 2nneA1 ARG 126 HG2 -0.56 -0.15 -0.33 -0.04 1.67 0.60 2nneA1 ARG 126 HG3 -0.34 0.08 -0.17 -0.04 1.67 1.20 2nneA1 ARG 126 HD2 -0.78 -0.05 0.08 -0.04 3.22 2.43 2nneA1 ARG 126 HD3 -2.36 0.04 -0.05 -0.04 3.22 0.81 2nneA1 GLU 127 H 0.03 0.01 0.00 -0.55 8.60 8.10 2nneA1 GLU 127 HA -0.09 0.22 0.78 -0.75 4.29 4.45 2nneA1 GLU 127 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 2nneA1 GLU 127 HB3 -0.07 0.00 0.14 -0.04 1.99 2.02 2nneA1 GLU 127 HG2 -0.03 0.08 -0.03 -0.04 2.34 2.31 2nneA1 GLU 127 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 2nneA1 PRO 128 HA -0.35 0.15 0.42 -0.51 4.44 4.15 2nneA1 PRO 128 HB2 -0.12 -0.01 0.02 -0.04 2.28 2.12 2nneA1 PRO 128 HB3 -0.16 0.08 0.13 -0.04 2.02 2.03 2nneA1 PRO 128 HG2 -0.16 0.01 0.06 -0.04 2.03 1.90 2nneA1 PRO 128 HG3 -0.54 0.09 0.04 -0.04 2.03 1.58 2nneA1 PRO 128 HD2 -0.15 0.04 0.16 -0.04 3.68 3.69 2nneA1 PRO 128 HD3 -0.25 0.14 0.19 -0.04 3.65 3.69 2nneA1 ASP 129 H -0.05 0.13 -0.48 -0.55 8.40 7.46 2nneA1 ASP 129 HA 0.01 0.12 0.48 -0.75 4.63 4.48 2nneA1 ASP 129 HB2 -0.01 0.09 -0.25 -0.04 2.71 2.50 2nneA1 ASP 129 HB3 -0.01 -0.05 -0.10 -0.04 2.70 2.50 2nneA1 LEU 130 H 0.01 0.24 0.13 -0.55 8.37 8.20 2nneA1 LEU 130 HA 0.05 0.16 0.75 -0.75 4.35 4.55 2nneA1 LEU 130 HB2 0.00 -0.00 -0.08 -0.04 1.64 1.52 2nneA1 LEU 130 HB3 0.02 -0.08 -0.01 -0.04 1.64 1.54 2nneA1 LEU 130 HG 0.09 0.09 -0.45 -0.04 1.64 1.33 2nneA1 LEU 130 HD13 0.08 0.03 -0.25 -0.04 0.93 0.75 2nneA1 LEU 130 HD23 0.17 0.05 0.00 -0.04 0.89 1.08 2nneA1 SER 131 H 0.03 0.12 0.12 -0.55 8.46 8.19 2nneA1 SER 131 HA 0.01 0.17 0.50 -0.75 4.49 4.42 2nneA1 SER 131 HB2 0.01 -0.00 0.14 -0.04 3.95 4.06 2nneA1 SER 131 HB3 0.03 0.15 0.14 -0.04 3.93 4.20 2nneA1 SER 132 H 0.01 0.22 0.18 -0.55 8.46 8.32 2nneA1 SER 132 HA 0.00 0.13 0.46 -0.75 4.49 4.33 2nneA1 SER 132 HB2 0.00 0.05 0.04 -0.04 3.95 4.01 2nneA1 SER 132 HB3 0.01 0.08 0.14 -0.04 3.93 4.11 2nneA1 ASP 133 H 0.00 0.09 -0.17 -0.55 8.40 7.77 2nneA1 ASP 133 HA -0.01 0.11 0.36 -0.75 4.63 4.35 2nneA1 ASP 133 HB2 0.00 -0.06 0.07 -0.04 2.71 2.68 2nneA1 ASP 133 HB3 -0.00 0.07 -0.04 -0.04 2.70 2.68 2nneA1 ILE 134 H -0.02 0.07 -0.25 -0.55 8.25 7.51 2nneA1 ILE 134 HA -0.16 0.07 0.37 -0.75 4.18 3.71 2nneA1 ILE 134 HB -0.04 0.04 0.05 -0.04 1.89 1.91 2nneA1 ILE 134 HG12 -0.16 0.05 -0.02 -0.04 1.49 1.31 2nneA1 ILE 134 HG13 -0.01 -0.09 -0.01 -0.04 1.21 1.06 2nneA1 ILE 134 HG23 -0.31 0.02 -0.15 -0.04 0.93 0.45 2nneA1 ILE 134 HD13 0.17 -0.01 0.00 -0.04 0.88 1.00 2nneA1 LYS 135 H -0.02 0.49 -0.22 -0.55 8.42 8.12 2nneA1 LYS 135 HA 0.02 0.02 0.38 -0.75 4.32 3.99 2nneA1 LYS 135 HB2 0.01 0.08 0.09 -0.04 1.87 2.01 2nneA1 LYS 135 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.76 2nneA1 LYS 135 HG2 -0.03 -0.05 -0.09 -0.04 1.46 1.25 2nneA1 LYS 135 HG3 -0.01 0.23 -0.16 -0.04 1.46 1.47 2nneA1 LYS 135 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.55 2nneA1 LYS 135 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.58 2nneA1 LYS 135 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.86 2nneA1 LYS 135 HE3 -0.00 0.16 -0.06 -0.04 2.99 3.04 2nneA1 GLU 136 H -0.00 0.51 -0.27 -0.55 8.60 8.29 2nneA1 GLU 136 HA 0.01 0.02 0.48 -0.75 4.29 4.05 2nneA1 GLU 136 HB2 0.00 0.01 0.09 -0.04 2.09 2.14 2nneA1 GLU 136 HB3 -0.01 0.12 0.17 -0.04 1.99 2.23 2nneA1 GLU 136 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.26 2nneA1 GLU 136 HG3 -0.01 -0.01 -0.22 -0.04 2.34 2.06 2nneA1 ARG 137 H -0.03 0.53 -0.05 -0.55 8.46 8.36 2nneA1 ARG 137 HA -0.03 0.01 0.41 -0.75 4.34 3.98 2nneA1 ARG 137 HB2 -0.15 0.12 0.13 -0.04 1.90 1.96 2nneA1 ARG 137 HB3 -0.09 -0.03 0.00 -0.04 1.80 1.64 2nneA1 ARG 137 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.58 2nneA1 ARG 137 HG3 -0.05 0.17 0.04 -0.04 1.67 1.79 2nneA1 ARG 137 HD2 -0.03 -0.02 -0.07 -0.04 3.22 3.06 2nneA1 ARG 137 HD3 -0.15 -0.05 -0.07 -0.04 3.22 2.90 2nneA1 PHE 138 H 0.09 0.47 -0.36 -0.55 8.34 7.98 2nneA1 PHE 138 HA -0.06 0.02 0.40 -0.75 4.62 4.23 2nneA1 PHE 138 HB2 -0.10 0.01 0.04 -0.04 3.15 3.05 2nneA1 PHE 138 HB3 -0.07 0.18 0.09 -0.04 3.06 3.23 2nneA1 PHE 138 HD2 -0.04 0.01 -0.12 -0.04 7.28 7.09 2nneA1 PHE 138 HE2 -0.04 0.05 -0.29 -0.04 7.38 7.05 2nneA1 PHE 138 HZ -0.07 0.06 -0.60 -0.04 7.32 6.67 2nneA1 ALA 139 H 0.05 0.47 -0.12 -0.55 8.40 8.25 2nneA1 ALA 139 HA -0.15 0.02 0.39 -0.75 4.34 3.84 2nneA1 ALA 139 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2nneA1 GLN 140 H -0.05 0.53 -0.24 -0.55 8.47 8.16 2nneA1 GLN 140 HA -0.05 0.01 0.48 -0.75 4.36 4.05 2nneA1 GLN 140 HB2 -0.03 0.15 0.12 -0.04 2.15 2.34 2nneA1 GLN 140 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.91 2nneA1 GLN 140 HG2 -0.02 0.20 0.01 -0.04 2.40 2.54 2nneA1 GLN 140 HG3 -0.02 -0.04 -0.03 -0.04 2.39 2.26 2nneA1 GLN 140 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 2nneA1 GLN 140 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.59 2nneA1 LEU 141 H -0.10 0.46 -0.17 -0.55 8.37 8.01 2nneA1 LEU 141 HA -0.02 0.02 0.42 -0.75 4.35 4.02 2nneA1 LEU 141 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 2nneA1 LEU 141 HB3 -0.16 0.10 0.11 -0.04 1.64 1.65 2nneA1 LEU 141 HG 0.04 -0.01 -0.17 -0.04 1.64 1.46 2nneA1 LEU 141 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 2nneA1 LEU 141 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 2nneA1 CYS 142 H -0.32 0.61 -0.17 -0.55 8.50 8.08 2nneA1 CYS 142 HA -0.12 -0.00 0.35 -0.75 4.58 4.06 2nneA1 CYS 142 HB2 -0.23 0.12 0.08 -0.04 2.97 2.90 2nneA1 CYS 142 HB3 -0.15 0.02 -0.12 -0.04 2.97 2.68 2nneA1 GLU 143 H -0.09 0.49 -0.24 -0.55 8.60 8.21 2nneA1 GLU 143 HA -0.04 0.01 0.37 -0.75 4.29 3.87 2nneA1 GLU 143 HB2 -0.05 0.01 0.12 -0.04 2.09 2.13 2nneA1 GLU 143 HB3 -0.05 0.18 0.18 -0.04 1.99 2.25 2nneA1 GLU 143 HG2 -0.04 0.02 -0.20 -0.04 2.34 2.08 2nneA1 GLU 143 HG3 -0.03 -0.07 0.02 -0.04 2.34 2.21 2nneA1 GLU 144 H -0.06 0.45 -0.28 -0.55 8.60 8.17 2nneA1 GLU 144 HA -0.11 -0.00 0.37 -0.75 4.29 3.79 2nneA1 GLU 144 HB2 -0.10 0.19 0.13 -0.04 2.09 2.27 2nneA1 GLU 144 HB3 -0.25 -0.06 0.05 -0.04 1.99 1.69 2nneA1 GLU 144 HG2 -0.09 -0.06 0.03 -0.04 2.34 2.18 2nneA1 GLU 144 HG3 -0.06 0.12 0.05 -0.04 2.34 2.41 2nneA1 HIS 145 H 0.02 0.37 -0.63 -0.55 8.41 7.63 2nneA1 HIS 145 HA -0.06 0.14 0.78 -0.75 4.63 4.73 2nneA1 HIS 145 HB2 -0.06 0.06 0.05 -0.04 3.26 3.27 2nneA1 HIS 145 HB3 -0.01 -0.08 0.11 -0.04 3.20 3.18 2nneA1 HIS 145 HD2 -0.30 -0.02 -0.01 -0.04 6.97 6.59 2nneA1 HIS 145 HE1 -0.17 -0.05 -0.07 -0.04 7.75 7.41 2nneA1 GLY 146 H -0.02 0.50 -0.25 -0.55 8.43 8.11 2nneA1 GLY 146 HA2 -0.01 0.01 0.27 -0.51 4.01 3.77 2nneA1 GLY 146 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 2nneA1 ILE 147 H 0.00 0.57 -0.17 -0.55 8.25 8.11 2nneA1 ILE 147 HA 0.00 0.11 0.85 -0.75 4.18 4.38 2nneA1 ILE 147 HB -0.03 -0.01 -0.07 -0.04 1.89 1.73 2nneA1 ILE 147 HG12 0.03 -0.04 -0.23 -0.04 1.49 1.21 2nneA1 ILE 147 HG13 0.05 0.15 -0.42 -0.04 1.21 0.95 2nneA1 ILE 147 HG23 -0.02 0.01 -0.34 -0.04 0.93 0.55 2nneA1 ILE 147 HD13 0.03 -0.03 -0.25 -0.04 0.88 0.59 2nneA1 LEU 148 H -0.01 0.16 0.05 -0.55 8.37 8.03 2nneA1 LEU 148 HA -0.02 0.10 0.36 -0.75 4.35 4.04 2nneA1 LEU 148 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.66 2nneA1 LEU 148 HB3 -0.01 -0.12 0.05 -0.04 1.64 1.52 2nneA1 LEU 148 HG -0.01 0.08 0.01 -0.04 1.64 1.68 2nneA1 LEU 148 HD13 -0.01 0.01 0.02 -0.04 0.93 0.92 2nneA1 LEU 148 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 2nneA1 ARG 149 H -0.02 0.17 0.15 -0.55 8.46 8.21 2nneA1 ARG 149 HA -0.01 0.13 0.42 -0.75 4.34 4.12 2nneA1 ARG 149 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 2nneA1 ARG 149 HB3 -0.00 0.05 0.03 -0.04 1.80 1.84 2nneA1 ARG 149 HG2 -0.01 0.02 0.06 -0.04 1.67 1.69 2nneA1 ARG 149 HG3 -0.02 0.02 0.09 -0.04 1.67 1.72 2nneA1 ARG 149 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 2nneA1 ARG 149 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 2nneA1 GLU 150 H -0.01 0.03 -0.25 -0.55 8.60 7.83 2nneA1 GLU 150 HA 0.00 0.15 0.45 -0.75 4.29 4.13 2nneA1 GLU 150 HB2 -0.00 0.04 0.12 -0.04 2.09 2.21 2nneA1 GLU 150 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.00 2nneA1 GLU 150 HG2 -0.01 -0.12 -0.03 -0.04 2.34 2.14 2nneA1 GLU 150 HG3 -0.01 0.06 -0.21 -0.04 2.34 2.14 2nneA1 ASN 151 H -0.01 0.42 -0.57 -0.55 8.53 7.82 2nneA1 ASN 151 HA -0.01 0.14 0.80 -0.75 4.76 4.94 2nneA1 ASN 151 HB2 -0.01 0.08 0.06 -0.04 2.88 2.97 2nneA1 ASN 151 HB3 -0.01 0.15 0.30 -0.04 2.79 3.19 2nneA1 ASN 151 HD21 -0.01 -0.02 0.04 -0.04 7.03 7.00 2nneA1 ASN 151 HD22 -0.01 -0.03 0.11 -0.04 7.74 7.77 2nneA1 ILE 152 H 0.01 0.53 -0.29 -0.55 8.25 7.96 2nneA1 ILE 152 HA 0.05 0.16 0.94 -0.75 4.18 4.58 2nneA1 ILE 152 HB 0.03 0.10 0.18 -0.04 1.89 2.16 2nneA1 ILE 152 HG12 -0.02 -0.01 -0.18 -0.04 1.49 1.24 2nneA1 ILE 152 HG13 -0.01 0.08 -0.25 -0.04 1.21 0.98 2nneA1 ILE 152 HG23 0.15 -0.03 -0.23 -0.04 0.93 0.78 2nneA1 ILE 152 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.67 2nneA1 ILE 153 H 0.04 0.89 0.31 -0.55 8.25 8.94 2nneA1 ILE 153 HA 0.02 0.13 0.90 -0.75 4.18 4.48 2nneA1 ILE 153 HB 0.00 0.01 0.10 -0.04 1.89 1.97 2nneA1 ILE 153 HG12 0.01 0.05 -0.24 -0.04 1.49 1.26 2nneA1 ILE 153 HG13 0.01 -0.02 -0.38 -0.04 1.21 0.78 2nneA1 ILE 153 HG23 0.02 0.00 -0.16 -0.04 0.93 0.76 2nneA1 ILE 153 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 2nneA1 ASP 154 H 0.02 0.18 0.15 -0.55 8.40 8.21 2nneA1 ASP 154 HA -0.00 0.11 0.87 -0.75 4.63 4.85 2nneA1 ASP 154 HB2 0.02 0.01 0.12 -0.04 2.71 2.81 2nneA1 ASP 154 HB3 0.02 0.00 0.20 -0.04 2.70 2.88 2nneA1 LEU 155 H 0.01 0.80 0.42 -0.55 8.37 9.05 2nneA1 LEU 155 HA 0.09 0.10 0.80 -0.75 4.35 4.60 2nneA1 LEU 155 HB2 0.05 0.07 -0.12 -0.04 1.64 1.59 2nneA1 LEU 155 HB3 0.30 0.04 0.10 -0.04 1.64 2.05 2nneA1 LEU 155 HG -0.01 0.04 -0.25 -0.04 1.64 1.38 2nneA1 LEU 155 HD13 -0.21 0.01 -0.10 -0.04 0.93 0.59 2nneA1 LEU 155 HD23 0.09 0.02 -0.11 -0.04 0.89 0.86 2nneA1 SER 156 H 0.04 0.06 -0.00 -0.55 8.46 8.01 2nneA1 SER 156 HA 0.07 0.28 0.55 -0.75 4.49 4.64 2nneA1 SER 156 HB2 0.02 0.07 0.20 -0.04 3.95 4.20 2nneA1 SER 156 HB3 0.02 -0.02 0.22 -0.04 3.93 4.11 2nneA1 ASN 157 H 0.05 0.05 -0.34 -0.55 8.53 7.74 2nneA1 ASN 157 HA 0.02 0.15 0.66 -0.75 4.76 4.83 2nneA1 ASN 157 HB2 0.02 -0.00 0.05 -0.04 2.88 2.91 2nneA1 ASN 157 HB3 0.02 -0.05 0.01 -0.04 2.79 2.73 2nneA1 ASN 157 HD21 0.03 0.02 -0.06 -0.04 7.03 6.98 2nneA1 ASN 157 HD22 0.02 -0.03 -0.09 -0.04 7.74 7.61 2nneA1 ALA 158 H 0.08 0.26 -0.42 -0.55 8.40 7.78 2nneA1 ALA 158 HA 0.03 0.11 0.39 -0.75 4.34 4.11 2nneA1 ALA 158 HB3 0.16 0.05 0.07 -0.04 1.41 1.64