============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 8 0.900 -0.550 4.291 0.492 -99.200 -91.000 TYR 9 0.840 0.055 3.587 8.420 -99.200 -91.000 HIS 11 0.900 4.524 1.157 11.998 -99.200 -91.000 HIS 12 0.900 8.310 3.814 12.178 -99.200 -91.000 PHE 28 1.000 -16.162 18.209 -6.740 -99.200 -91.000 PHE 35 1.000 -13.785 8.761 -0.778 -99.200 -91.000 HIS 45 0.900 -9.422 1.310 13.228 -99.200 -91.000 TYR 53 0.840 -14.175 -12.118 9.491 -99.200 -91.000 TYR 71 0.840 -15.460 -16.060 24.112 -99.200 -91.000 TYR 96 0.840 -14.065 -13.494 17.915 -99.200 -91.000 PHE 107 1.000 -10.720 7.065 13.025 -99.200 -91.000 PHE 135 1.000 -9.839 -5.330 6.429 -99.200 -91.000 PHE 138 1.000 -0.193 -9.205 1.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tfeA1 ALA 55 HA 0.00 -0.09 0.18 -0.75 4.34 3.69 1tfeA1 ALA 55 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 1tfeA1 ARG 56 H 0.01 0.06 0.08 -0.55 8.46 8.05 1tfeA1 ARG 56 HA 0.01 0.17 0.77 -0.75 4.34 4.53 1tfeA1 ARG 56 HB2 0.02 -0.04 0.07 -0.04 1.90 1.90 1tfeA1 ARG 56 HB3 0.02 0.04 -0.07 -0.04 1.80 1.76 1tfeA1 ARG 56 HG2 0.02 0.04 -0.02 -0.04 1.67 1.66 1tfeA1 ARG 56 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.58 1tfeA1 ARG 56 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 1tfeA1 ARG 56 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 1tfeA1 GLU 57 H 0.00 0.29 0.24 -0.55 8.60 8.58 1tfeA1 GLU 57 HA -0.01 0.16 0.74 -0.75 4.29 4.43 1tfeA1 GLU 57 HB2 -0.05 0.11 -0.37 -0.04 2.09 1.74 1tfeA1 GLU 57 HB3 -0.06 -0.16 -0.31 -0.04 1.99 1.43 1tfeA1 GLU 57 HG2 -0.01 0.14 -0.21 -0.04 2.34 2.22 1tfeA1 GLU 57 HG3 -0.02 0.10 -0.16 -0.04 2.34 2.22 1tfeA1 GLY 58 H -0.02 0.22 0.12 -0.55 8.43 8.20 1tfeA1 GLY 58 HA2 -0.09 -0.07 0.28 -0.51 4.01 3.63 1tfeA1 GLY 58 HA3 0.16 0.39 1.00 -0.51 4.01 5.05 1tfeA1 ILE 59 H 0.30 0.47 0.31 -0.55 8.25 8.78 1tfeA1 ILE 59 HA 0.10 0.17 0.68 -0.75 4.18 4.38 1tfeA1 ILE 59 HB 0.10 0.01 0.08 -0.04 1.89 2.04 1tfeA1 ILE 59 HG12 0.27 -0.02 -0.08 -0.04 1.49 1.62 1tfeA1 ILE 59 HG13 0.06 -0.09 -0.29 -0.04 1.21 0.86 1tfeA1 ILE 59 HG23 0.17 -0.01 -0.19 -0.04 0.93 0.86 1tfeA1 ILE 59 HD13 0.05 0.03 -0.07 -0.04 0.88 0.86 1tfeA1 ILE 60 H 0.06 0.21 0.11 -0.55 8.25 8.07 1tfeA1 ILE 60 HA 0.05 0.22 1.03 -0.75 4.18 4.73 1tfeA1 ILE 60 HB 0.02 -0.02 0.19 -0.04 1.89 2.04 1tfeA1 ILE 60 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.39 1tfeA1 ILE 60 HG13 0.01 0.01 -0.01 -0.04 1.21 1.18 1tfeA1 ILE 60 HG23 0.03 0.02 -0.06 -0.04 0.93 0.87 1tfeA1 ILE 60 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 1tfeA1 GLY 61 H 0.04 0.51 0.24 -0.55 8.43 8.67 1tfeA1 GLY 61 HA2 0.09 0.12 0.71 -0.51 4.01 4.42 1tfeA1 GLY 61 HA3 0.02 0.01 0.22 -0.51 4.01 3.74 1tfeA1 HIS 62 H 0.04 0.26 0.19 -0.55 8.41 8.35 1tfeA1 HIS 62 HA 0.05 0.24 0.66 -0.75 4.63 4.83 1tfeA1 HIS 62 HB2 0.01 0.08 0.15 -0.04 3.26 3.46 1tfeA1 HIS 62 HB3 0.01 0.02 -0.27 -0.04 3.20 2.92 1tfeA1 HIS 62 HD2 0.01 0.00 -0.00 -0.04 6.97 6.94 1tfeA1 HIS 62 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.61 1tfeA1 TYR 63 H 0.14 0.53 0.28 -0.55 8.29 8.68 1tfeA1 TYR 63 HA -0.24 0.10 0.73 -0.75 4.56 4.40 1tfeA1 TYR 63 HB2 -0.08 0.07 -0.33 -0.04 3.06 2.68 1tfeA1 TYR 63 HB3 -0.03 0.05 -0.25 -0.04 2.98 2.72 1tfeA1 TYR 63 HD2 -0.02 0.02 -0.13 -0.04 7.15 6.97 1tfeA1 TYR 63 HE2 0.08 -0.02 -0.07 -0.04 6.85 6.80 1tfeA1 ILE 64 H -0.53 0.24 0.13 -0.55 8.25 7.54 1tfeA1 ILE 64 HA -0.09 0.23 1.11 -0.75 4.18 4.68 1tfeA1 ILE 64 HB -0.11 -0.02 0.12 -0.04 1.89 1.85 1tfeA1 ILE 64 HG12 0.15 -0.10 -0.21 -0.04 1.49 1.29 1tfeA1 ILE 64 HG13 0.05 0.02 -0.03 -0.04 1.21 1.21 1tfeA1 ILE 64 HG23 -0.03 0.05 0.01 -0.04 0.93 0.92 1tfeA1 ILE 64 HD13 0.05 0.05 -0.01 -0.04 0.88 0.93 1tfeA1 HIS 65 H -0.00 0.66 0.28 -0.55 8.41 8.80 1tfeA1 HIS 65 HA -0.21 0.08 0.53 -0.75 4.63 4.28 1tfeA1 HIS 65 HB2 0.06 0.17 0.17 -0.04 3.26 3.62 1tfeA1 HIS 65 HB3 -0.08 -0.26 0.15 -0.04 3.20 2.97 1tfeA1 HIS 65 HD2 0.28 0.06 0.02 -0.04 6.97 7.29 1tfeA1 HIS 65 HE1 -0.17 0.05 0.02 -0.04 7.75 7.61 1tfeA1 HIS 66 H -0.55 0.17 0.22 -0.55 8.41 7.70 1tfeA1 HIS 66 HA -0.13 0.15 0.44 -0.75 4.63 4.33 1tfeA1 HIS 66 HB2 -0.10 0.04 0.12 -0.04 3.26 3.28 1tfeA1 HIS 66 HB3 -0.20 0.03 0.17 -0.04 3.20 3.16 1tfeA1 HIS 66 HD2 -0.39 0.02 0.08 -0.04 6.97 6.62 1tfeA1 HIS 66 HE1 0.03 0.03 -0.04 -0.04 7.75 7.72 1tfeA1 ASN 67 H -0.30 0.01 -0.31 -0.55 8.53 7.38 1tfeA1 ASN 67 HA 0.01 0.22 0.68 -0.75 4.76 4.92 1tfeA1 ASN 67 HB2 -0.01 0.07 0.12 -0.04 2.88 3.02 1tfeA1 ASN 67 HB3 -0.14 0.01 0.04 -0.04 2.79 2.66 1tfeA1 ASN 67 HD21 -0.13 0.05 -0.02 -0.04 7.03 6.88 1tfeA1 ASN 67 HD22 -0.03 0.05 -0.00 -0.04 7.74 7.72 1tfeA1 GLN 68 H -0.02 0.57 -0.50 -0.55 8.47 7.98 1tfeA1 GLN 68 HA 0.01 0.07 0.27 -0.75 4.36 3.96 1tfeA1 GLN 68 HB2 0.01 0.12 -0.17 -0.04 2.15 2.07 1tfeA1 GLN 68 HB3 0.01 -0.05 0.14 -0.04 2.02 2.08 1tfeA1 GLN 68 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.35 1tfeA1 GLN 68 HG3 0.00 0.10 -0.26 -0.04 2.39 2.20 1tfeA1 GLN 68 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.86 1tfeA1 GLN 68 HE22 0.01 0.05 -0.11 -0.04 7.69 7.60 1tfeA1 ARG 69 H 0.02 -0.07 -0.33 -0.55 8.46 7.53 1tfeA1 ARG 69 HA 0.02 0.20 0.88 -0.75 4.34 4.69 1tfeA1 ARG 69 HB2 -0.03 -0.07 -0.01 -0.04 1.90 1.75 1tfeA1 ARG 69 HB3 -0.02 0.00 0.11 -0.04 1.80 1.85 1tfeA1 ARG 69 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 1tfeA1 ARG 69 HG3 0.00 0.24 -0.11 -0.04 1.67 1.76 1tfeA1 ARG 69 HD2 -0.00 -0.00 0.00 -0.04 3.22 3.18 1tfeA1 ARG 69 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.13 1tfeA1 VAL 70 H 0.04 0.01 0.08 -0.55 8.24 7.83 1tfeA1 VAL 70 HA 0.06 0.42 1.07 -0.75 4.13 4.93 1tfeA1 VAL 70 HB 0.01 -0.18 0.08 -0.04 2.12 2.00 1tfeA1 VAL 70 HG13 0.06 0.07 -0.08 -0.04 0.97 0.98 1tfeA1 VAL 70 HG23 -0.06 0.00 -0.11 -0.04 0.95 0.74 1tfeA1 GLY 71 H 0.11 0.69 0.39 -0.55 8.43 9.07 1tfeA1 GLY 71 HA2 0.08 0.26 1.05 -0.51 4.01 4.89 1tfeA1 GLY 71 HA3 0.05 -0.02 0.35 -0.51 4.01 3.88 1tfeA1 VAL 72 H 0.10 0.47 0.41 -0.55 8.24 8.68 1tfeA1 VAL 72 HA 0.06 0.42 1.18 -0.75 4.13 5.03 1tfeA1 VAL 72 HB 0.12 -0.07 0.07 -0.04 2.12 2.20 1tfeA1 VAL 72 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.80 1tfeA1 VAL 72 HG23 0.07 -0.03 -0.24 -0.04 0.95 0.71 1tfeA1 LEU 73 H 0.06 0.56 0.43 -0.55 8.37 8.87 1tfeA1 LEU 73 HA 0.08 0.32 0.94 -0.75 4.35 4.94 1tfeA1 LEU 73 HB2 -0.01 -0.08 0.10 -0.04 1.64 1.61 1tfeA1 LEU 73 HB3 0.02 0.02 0.05 -0.04 1.64 1.68 1tfeA1 LEU 73 HG -0.08 -0.03 -0.16 -0.04 1.64 1.32 1tfeA1 LEU 73 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.75 1tfeA1 LEU 73 HD23 0.00 0.04 -0.02 -0.04 0.89 0.87 1tfeA1 VAL 74 H 0.07 0.66 0.24 -0.55 8.24 8.66 1tfeA1 VAL 74 HA 0.13 0.23 0.93 -0.75 4.13 4.67 1tfeA1 VAL 74 HB 0.09 0.04 -0.15 -0.04 2.12 2.06 1tfeA1 VAL 74 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 1tfeA1 VAL 74 HG23 0.07 0.00 -0.18 -0.04 0.95 0.81 1tfeA1 GLU 75 H 0.07 0.57 0.28 -0.55 8.60 8.97 1tfeA1 GLU 75 HA 0.05 0.26 1.13 -0.75 4.29 4.98 1tfeA1 GLU 75 HB2 0.04 0.02 0.06 -0.04 2.09 2.16 1tfeA1 GLU 75 HB3 0.04 -0.11 0.21 -0.04 1.99 2.09 1tfeA1 GLU 75 HG2 0.06 -0.05 -0.28 -0.04 2.34 2.03 1tfeA1 GLU 75 HG3 0.05 0.10 -0.08 -0.04 2.34 2.37 1tfeA1 LEU 76 H 0.06 0.60 0.30 -0.55 8.37 8.79 1tfeA1 LEU 76 HA 0.05 0.18 1.04 -0.75 4.35 4.86 1tfeA1 LEU 76 HB2 -0.10 -0.03 -0.01 -0.04 1.64 1.45 1tfeA1 LEU 76 HB3 -0.14 -0.04 0.15 -0.04 1.64 1.57 1tfeA1 LEU 76 HG -0.00 0.07 -0.20 -0.04 1.64 1.47 1tfeA1 LEU 76 HD13 -0.05 0.03 -0.16 -0.04 0.93 0.71 1tfeA1 LEU 76 HD23 -0.74 -0.01 -0.11 -0.04 0.89 -0.01 1tfeA1 ASN 77 H 0.11 0.69 0.37 -0.55 8.53 9.16 1tfeA1 ASN 77 HA 0.15 0.32 1.14 -0.75 4.76 5.62 1tfeA1 ASN 77 HB2 0.07 -0.06 0.14 -0.04 2.88 2.98 1tfeA1 ASN 77 HB3 0.05 0.09 0.15 -0.04 2.79 3.04 1tfeA1 ASN 77 HD21 0.05 -0.07 -0.22 -0.04 7.03 6.76 1tfeA1 ASN 77 HD22 0.07 0.33 -0.13 -0.04 7.74 7.96 1tfeA1 CYS 78 H 0.00 0.55 0.16 -0.55 8.50 8.66 1tfeA1 CYS 78 HA 0.02 0.45 0.68 -0.75 4.58 4.97 1tfeA1 CYS 78 HB2 -0.22 -0.16 0.13 -0.04 2.97 2.69 1tfeA1 CYS 78 HB3 -0.28 0.07 -0.11 -0.04 2.97 2.61 1tfeA1 GLU 79 H -0.07 0.07 0.15 -0.55 8.60 8.21 1tfeA1 GLU 79 HA -0.02 0.26 0.81 -0.75 4.29 4.58 1tfeA1 GLU 79 HB2 -0.02 -0.05 0.16 -0.04 2.09 2.14 1tfeA1 GLU 79 HB3 -0.01 0.04 0.04 -0.04 1.99 2.01 1tfeA1 GLU 79 HG2 -0.00 0.08 0.04 -0.04 2.34 2.41 1tfeA1 GLU 79 HG3 -0.01 0.04 -0.00 -0.04 2.34 2.33 1tfeA1 THR 80 H -0.08 0.04 0.11 -0.55 8.28 7.81 1tfeA1 THR 80 HA -0.02 0.41 1.10 -0.75 4.39 5.12 1tfeA1 THR 80 HB 0.04 -0.06 0.14 -0.04 4.32 4.40 1tfeA1 THR 80 HG23 0.00 0.06 -0.10 -0.04 1.22 1.14 1tfeA1 ASP 81 H 0.00 0.28 0.17 -0.55 8.40 8.31 1tfeA1 ASP 81 HA -0.06 0.09 0.40 -0.75 4.63 4.31 1tfeA1 ASP 81 HB2 -0.00 0.08 0.14 -0.04 2.71 2.89 1tfeA1 ASP 81 HB3 0.03 0.01 0.09 -0.04 2.70 2.78 1tfeA1 PHE 82 H 0.13 0.07 -0.17 -0.55 8.34 7.81 1tfeA1 PHE 82 HA -0.03 0.12 0.34 -0.75 4.62 4.30 1tfeA1 PHE 82 HB2 -0.03 0.03 0.08 -0.04 3.15 3.18 1tfeA1 PHE 82 HB3 -0.04 -0.03 0.02 -0.04 3.06 2.97 1tfeA1 PHE 82 HD2 -0.02 -0.00 -0.09 -0.04 7.28 7.13 1tfeA1 PHE 82 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.34 1tfeA1 PHE 82 HZ -0.00 0.02 -0.00 -0.04 7.32 7.29 1tfeA1 VAL 83 H -0.01 0.07 -0.29 -0.55 8.24 7.46 1tfeA1 VAL 83 HA -0.17 0.10 0.54 -0.75 4.13 3.85 1tfeA1 VAL 83 HB -0.19 -0.05 0.13 -0.04 2.12 1.97 1tfeA1 VAL 83 HG13 -0.30 0.01 -0.12 -0.04 0.97 0.51 1tfeA1 VAL 83 HG23 0.05 0.02 -0.02 -0.04 0.95 0.95 1tfeA1 ALA 84 H -0.27 0.43 -0.09 -0.55 8.40 7.91 1tfeA1 ALA 84 HA -0.67 -0.01 0.19 -0.75 4.34 3.09 1tfeA1 ALA 84 HB3 -0.15 0.04 0.08 -0.04 1.41 1.34 1tfeA1 ARG 85 H -0.16 0.44 -0.35 -0.55 8.46 7.84 1tfeA1 ARG 85 HA -0.03 0.07 0.46 -0.75 4.34 4.08 1tfeA1 ARG 85 HB2 -0.18 0.07 0.07 -0.04 1.90 1.81 1tfeA1 ARG 85 HB3 -0.09 -0.06 0.06 -0.04 1.80 1.67 1tfeA1 ARG 85 HG2 -0.03 -0.01 -0.01 -0.04 1.67 1.59 1tfeA1 ARG 85 HG3 -0.05 0.09 0.03 -0.04 1.67 1.70 1tfeA1 ARG 85 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.11 1tfeA1 ARG 85 HD3 -0.02 -0.03 -0.06 -0.04 3.22 3.06 1tfeA1 ASN 86 H -0.18 0.35 -0.39 -0.55 8.53 7.76 1tfeA1 ASN 86 HA -0.14 0.00 0.54 -0.75 4.76 4.40 1tfeA1 ASN 86 HB2 -0.32 0.08 0.19 -0.04 2.88 2.79 1tfeA1 ASN 86 HB3 -0.14 0.40 0.35 -0.04 2.79 3.35 1tfeA1 ASN 86 HD21 -0.00 0.01 0.06 -0.04 7.03 7.06 1tfeA1 ASN 86 HD22 -0.08 0.09 0.11 -0.04 7.74 7.83 1tfeA1 GLU 87 H -0.03 0.18 0.22 -0.55 8.60 8.43 1tfeA1 GLU 87 HA 0.02 0.13 0.50 -0.75 4.29 4.20 1tfeA1 GLU 87 HB2 0.00 -0.00 0.14 -0.04 2.09 2.18 1tfeA1 GLU 87 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 1tfeA1 GLU 87 HG2 0.01 0.04 0.07 -0.04 2.34 2.41 1tfeA1 GLU 87 HG3 -0.01 0.05 0.12 -0.04 2.34 2.46 1tfeA1 LEU 88 H 0.03 0.11 -0.19 -0.55 8.37 7.77 1tfeA1 LEU 88 HA 0.02 0.11 0.44 -0.75 4.35 4.17 1tfeA1 LEU 88 HB2 0.03 -0.02 0.11 -0.04 1.64 1.72 1tfeA1 LEU 88 HB3 0.07 0.05 -0.04 -0.04 1.64 1.67 1tfeA1 LEU 88 HG 0.03 0.01 -0.02 -0.04 1.64 1.62 1tfeA1 LEU 88 HD13 0.02 0.00 0.00 -0.04 0.93 0.91 1tfeA1 LEU 88 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 1tfeA1 PHE 89 H 0.18 0.18 -0.19 -0.55 8.34 7.95 1tfeA1 PHE 89 HA -0.02 0.04 0.44 -0.75 4.62 4.32 1tfeA1 PHE 89 HB2 -0.02 -0.06 0.00 -0.04 3.15 3.03 1tfeA1 PHE 89 HB3 -0.04 0.35 0.05 -0.04 3.06 3.38 1tfeA1 PHE 89 HD2 -0.01 0.13 -0.16 -0.04 7.28 7.20 1tfeA1 PHE 89 HE2 -0.00 0.02 -0.17 -0.04 7.38 7.19 1tfeA1 PHE 89 HZ 0.00 0.21 -0.35 -0.04 7.32 7.14 1tfeA1 GLN 90 H 0.14 0.51 -0.15 -0.55 8.47 8.42 1tfeA1 GLN 90 HA -0.03 0.02 0.43 -0.75 4.36 4.02 1tfeA1 GLN 90 HB2 0.04 -0.03 0.13 -0.04 2.15 2.24 1tfeA1 GLN 90 HB3 0.04 -0.05 0.05 -0.04 2.02 2.02 1tfeA1 GLN 90 HG2 0.20 -0.02 -0.01 -0.04 2.40 2.53 1tfeA1 GLN 90 HG3 0.11 0.42 -0.23 -0.04 2.39 2.65 1tfeA1 GLN 90 HE21 0.04 -0.09 0.00 -0.04 6.97 6.88 1tfeA1 GLN 90 HE22 0.09 0.31 0.06 -0.04 7.69 8.11 1tfeA1 ASN 91 H -0.01 0.56 -0.28 -0.55 8.53 8.26 1tfeA1 ASN 91 HA -0.01 0.02 0.40 -0.75 4.76 4.41 1tfeA1 ASN 91 HB2 -0.00 0.11 0.17 -0.04 2.88 3.12 1tfeA1 ASN 91 HB3 0.01 -0.06 0.01 -0.04 2.79 2.71 1tfeA1 ASN 91 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 1tfeA1 ASN 91 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 1tfeA1 LEU 92 H -0.09 0.44 -0.24 -0.55 8.37 7.93 1tfeA1 LEU 92 HA -0.08 0.00 0.44 -0.75 4.35 3.96 1tfeA1 LEU 92 HB2 -0.10 0.05 0.11 -0.04 1.64 1.66 1tfeA1 LEU 92 HB3 -0.27 0.16 0.18 -0.04 1.64 1.66 1tfeA1 LEU 92 HG -0.23 -0.02 -0.27 -0.04 1.64 1.08 1tfeA1 LEU 92 HD13 -0.19 -0.02 -0.04 -0.04 0.93 0.64 1tfeA1 LEU 92 HD23 -0.12 -0.00 -0.06 -0.04 0.89 0.67 1tfeA1 ALA 93 H -0.32 0.62 -0.12 -0.55 8.40 8.03 1tfeA1 ALA 93 HA -0.18 -0.02 0.35 -0.75 4.34 3.74 1tfeA1 ALA 93 HB3 -0.22 0.02 0.08 -0.04 1.41 1.25 1tfeA1 LYS 94 H -0.07 0.52 -0.20 -0.55 8.42 8.11 1tfeA1 LYS 94 HA -0.03 0.03 0.46 -0.75 4.32 4.02 1tfeA1 LYS 94 HB2 -0.02 0.05 0.17 -0.04 1.87 2.03 1tfeA1 LYS 94 HB3 -0.02 0.13 0.25 -0.04 1.79 2.11 1tfeA1 LYS 94 HG2 0.01 -0.03 -0.15 -0.04 1.46 1.24 1tfeA1 LYS 94 HG3 -0.03 0.04 0.10 -0.04 1.46 1.53 1tfeA1 LYS 94 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 1tfeA1 LYS 94 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 1tfeA1 LYS 94 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1tfeA1 LYS 94 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1tfeA1 ASP 95 H -0.01 0.71 -0.06 -0.55 8.40 8.50 1tfeA1 ASP 95 HA 0.03 -0.01 0.38 -0.75 4.63 4.28 1tfeA1 ASP 95 HB2 0.09 0.10 0.18 -0.04 2.71 3.04 1tfeA1 ASP 95 HB3 0.39 -0.11 0.01 -0.04 2.70 2.95 1tfeA1 LEU 96 H -0.04 0.70 -0.15 -0.55 8.37 8.34 1tfeA1 LEU 96 HA 0.01 -0.01 0.47 -0.75 4.35 4.06 1tfeA1 LEU 96 HB2 -0.08 0.10 0.08 -0.04 1.64 1.71 1tfeA1 LEU 96 HB3 -0.07 -0.05 -0.06 -0.04 1.64 1.41 1tfeA1 LEU 96 HG -0.17 0.12 -0.00 -0.04 1.64 1.54 1tfeA1 LEU 96 HD13 -0.14 -0.02 -0.13 -0.04 0.93 0.60 1tfeA1 LEU 96 HD23 -0.25 -0.02 -0.03 -0.04 0.89 0.55 1tfeA1 ALA 97 H -0.02 0.58 -0.28 -0.55 8.40 8.13 1tfeA1 ALA 97 HA -0.00 0.00 0.20 -0.75 4.34 3.79 1tfeA1 ALA 97 HB3 0.04 0.04 -0.21 -0.04 1.41 1.25 1tfeA1 MET 98 H -0.08 0.51 -0.20 -0.55 8.47 8.15 1tfeA1 MET 98 HA -0.90 -0.00 0.36 -0.75 4.52 3.22 1tfeA1 MET 98 HB2 -0.42 0.00 0.07 -0.04 2.15 1.75 1tfeA1 MET 98 HB3 -0.21 0.00 0.13 -0.04 2.03 1.91 1tfeA1 MET 98 HG2 -0.41 0.00 -0.21 -0.04 2.63 1.97 1tfeA1 MET 98 HG3 -1.25 -0.04 -0.01 -0.04 2.56 1.22 1tfeA1 MET 98 HE3 -0.14 0.00 -0.05 -0.04 2.10 1.88 1tfeA1 HIS 99 H 0.04 0.62 -0.11 -0.55 8.41 8.41 1tfeA1 HIS 99 HA -0.11 -0.03 0.39 -0.75 4.63 4.13 1tfeA1 HIS 99 HB2 0.18 -0.12 0.14 -0.04 3.26 3.42 1tfeA1 HIS 99 HB3 0.03 0.14 0.20 -0.04 3.20 3.53 1tfeA1 HIS 99 HD2 -0.11 0.02 -0.32 -0.04 6.97 6.51 1tfeA1 HIS 99 HE1 0.04 0.34 -0.23 -0.04 7.75 7.86 1tfeA1 ILE 100 H 0.02 0.64 -0.16 -0.55 8.25 8.19 1tfeA1 ILE 100 HA -0.14 0.02 0.37 -0.75 4.18 3.68 1tfeA1 ILE 100 HB -0.13 0.08 0.04 -0.04 1.89 1.84 1tfeA1 ILE 100 HG12 -0.60 -0.02 -0.05 -0.04 1.49 0.77 1tfeA1 ILE 100 HG13 -0.09 0.02 0.01 -0.04 1.21 1.12 1tfeA1 ILE 100 HG23 -0.39 0.00 -0.21 -0.04 0.93 0.28 1tfeA1 ILE 100 HD13 -0.25 -0.04 -0.18 -0.04 0.88 0.37 1tfeA1 ALA 101 H -0.10 0.47 -0.25 -0.55 8.40 7.98 1tfeA1 ALA 101 HA -0.01 0.02 0.34 -0.75 4.34 3.94 1tfeA1 ALA 101 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.42 1tfeA1 MET 102 H -0.19 0.51 -0.16 -0.55 8.47 8.08 1tfeA1 MET 102 HA -0.11 0.03 0.55 -0.75 4.52 4.24 1tfeA1 MET 102 HB2 -0.23 0.05 0.13 -0.04 2.15 2.06 1tfeA1 MET 102 HB3 -0.14 0.00 0.03 -0.04 2.03 1.89 1tfeA1 MET 102 HG2 -0.23 0.25 0.05 -0.04 2.63 2.65 1tfeA1 MET 102 HG3 -0.15 0.00 -0.03 -0.04 2.56 2.34 1tfeA1 MET 102 HE3 0.15 -0.03 -0.14 -0.04 2.10 2.04 1tfeA1 MET 103 H -0.31 0.61 0.02 -0.55 8.47 8.25 1tfeA1 MET 103 HA -0.16 0.12 0.69 -0.75 4.52 4.41 1tfeA1 MET 103 HB2 -0.54 -0.00 -0.04 -0.04 2.15 1.53 1tfeA1 MET 103 HB3 -0.21 0.03 0.04 -0.04 2.03 1.85 1tfeA1 MET 103 HG2 -0.54 -0.05 0.02 -0.04 2.63 2.02 1tfeA1 MET 103 HG3 -0.88 -0.06 -0.01 -0.04 2.56 1.56 1tfeA1 MET 103 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 1tfeA1 ASN 104 H -0.13 0.38 -0.22 -0.55 8.53 8.01 1tfeA1 ASN 104 HA -0.06 0.07 0.35 -0.75 4.76 4.36 1tfeA1 ASN 104 HB2 -0.04 0.02 -0.11 -0.04 2.88 2.70 1tfeA1 ASN 104 HB3 -0.04 0.06 -0.21 -0.04 2.79 2.56 1tfeA1 ASN 104 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.91 1tfeA1 ASN 104 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 1tfeA1 PRO 105 HA -0.00 0.20 0.57 -0.51 4.44 4.70 1tfeA1 PRO 105 HB2 0.05 -0.04 -0.02 -0.04 2.28 2.23 1tfeA1 PRO 105 HB3 0.01 0.05 -0.22 -0.04 2.02 1.82 1tfeA1 PRO 105 HG2 -0.64 -0.03 -0.07 -0.04 2.03 1.25 1tfeA1 PRO 105 HG3 -0.24 -0.07 -0.04 -0.04 2.03 1.64 1tfeA1 PRO 105 HD2 -0.23 0.12 0.15 -0.04 3.68 3.68 1tfeA1 PRO 105 HD3 -0.14 0.07 -0.19 -0.04 3.65 3.35 1tfeA1 ARG 106 H 0.03 0.56 0.40 -0.55 8.46 8.91 1tfeA1 ARG 106 HA 0.00 0.20 0.93 -0.75 4.34 4.72 1tfeA1 ARG 106 HB2 -0.16 -0.01 0.16 -0.04 1.90 1.85 1tfeA1 ARG 106 HB3 -0.59 -0.08 0.07 -0.04 1.80 1.15 1tfeA1 ARG 106 HG2 -0.05 -0.07 0.02 -0.04 1.67 1.54 1tfeA1 ARG 106 HG3 -0.08 -0.03 0.05 -0.04 1.67 1.56 1tfeA1 ARG 106 HD2 0.00 0.14 -0.60 -0.04 3.22 2.72 1tfeA1 ARG 106 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 1tfeA1 TYR 107 H 0.18 0.48 0.31 -0.55 8.29 8.71 1tfeA1 TYR 107 HA 0.04 0.19 0.80 -0.75 4.56 4.84 1tfeA1 TYR 107 HB2 0.06 -0.03 -0.11 -0.04 3.06 2.94 1tfeA1 TYR 107 HB3 0.04 -0.10 0.09 -0.04 2.98 2.97 1tfeA1 TYR 107 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.02 1tfeA1 TYR 107 HE2 0.03 0.00 -0.02 -0.04 6.85 6.82 1tfeA1 VAL 108 H 0.21 0.18 0.17 -0.55 8.24 8.25 1tfeA1 VAL 108 HA 0.32 0.11 0.60 -0.75 4.13 4.40 1tfeA1 VAL 108 HB 0.11 -0.03 0.16 -0.04 2.12 2.31 1tfeA1 VAL 108 HG13 0.09 0.04 -0.10 -0.04 0.97 0.96 1tfeA1 VAL 108 HG23 0.17 0.05 -0.12 -0.04 0.95 1.01 1tfeA1 SER 109 H 0.13 0.14 0.12 -0.55 8.46 8.30 1tfeA1 SER 109 HA 0.06 0.18 0.86 -0.75 4.49 4.83 1tfeA1 SER 109 HB2 0.02 -0.05 0.08 -0.04 3.95 3.96 1tfeA1 SER 109 HB3 0.04 0.11 -0.09 -0.04 3.93 3.95 1tfeA1 ALA 110 H 0.01 0.19 0.13 -0.55 8.40 8.19 1tfeA1 ALA 110 HA -0.03 0.13 0.33 -0.75 4.34 4.01 1tfeA1 ALA 110 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 1tfeA1 GLU 111 H -0.02 0.05 -0.16 -0.55 8.60 7.92 1tfeA1 GLU 111 HA -0.04 0.10 0.34 -0.75 4.29 3.94 1tfeA1 GLU 111 HB2 -0.01 -0.01 -0.04 -0.04 2.09 1.99 1tfeA1 GLU 111 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 1tfeA1 GLU 111 HG2 -0.00 0.06 0.02 -0.04 2.34 2.37 1tfeA1 GLU 111 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1tfeA1 GLU 112 H -0.09 0.28 -0.50 -0.55 8.60 7.74 1tfeA1 GLU 112 HA -0.07 0.12 0.57 -0.75 4.29 4.15 1tfeA1 GLU 112 HB2 -0.06 0.09 0.08 -0.04 2.09 2.15 1tfeA1 GLU 112 HB3 0.12 0.03 0.15 -0.04 1.99 2.24 1tfeA1 GLU 112 HG2 0.03 0.06 0.01 -0.04 2.34 2.40 1tfeA1 GLU 112 HG3 0.03 -0.11 0.02 -0.04 2.34 2.24 1tfeA1 ILE 113 H -0.30 0.45 -0.21 -0.55 8.25 7.64 1tfeA1 ILE 113 HA -0.75 0.13 0.57 -0.75 4.18 3.38 1tfeA1 ILE 113 HB -0.13 0.01 0.08 -0.04 1.89 1.81 1tfeA1 ILE 113 HG12 -0.66 0.00 -0.07 -0.04 1.49 0.72 1tfeA1 ILE 113 HG13 -0.32 0.07 0.08 -0.04 1.21 1.00 1tfeA1 ILE 113 HG23 0.02 0.01 -0.10 -0.04 0.93 0.82 1tfeA1 ILE 113 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 1tfeA1 PRO 114 HA -0.03 0.10 0.52 -0.51 4.44 4.53 1tfeA1 PRO 114 HB2 0.02 -0.26 0.19 -0.04 2.28 2.19 1tfeA1 PRO 114 HB3 0.01 0.05 0.15 -0.04 2.02 2.19 1tfeA1 PRO 114 HG2 0.08 0.06 0.14 -0.04 2.03 2.27 1tfeA1 PRO 114 HG3 0.03 0.13 0.13 -0.04 2.03 2.29 1tfeA1 PRO 114 HD2 0.04 0.03 0.25 -0.04 3.68 3.96 1tfeA1 PRO 114 HD3 -0.10 0.41 0.37 -0.04 3.65 4.28 1tfeA1 ALA 115 H -0.02 0.23 0.22 -0.55 8.40 8.29 1tfeA1 ALA 115 HA -0.02 0.11 0.39 -0.75 4.34 4.07 1tfeA1 ALA 115 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1tfeA1 GLU 116 H -0.01 0.07 -0.29 -0.55 8.60 7.83 1tfeA1 GLU 116 HA -0.02 0.11 0.52 -0.75 4.29 4.14 1tfeA1 GLU 116 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 1tfeA1 GLU 116 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 1tfeA1 GLU 116 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.31 1tfeA1 GLU 116 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 1tfeA1 GLU 117 H 0.00 0.14 -0.18 -0.55 8.60 8.01 1tfeA1 GLU 117 HA -0.01 0.07 0.44 -0.75 4.29 4.04 1tfeA1 GLU 117 HB2 0.06 -0.03 0.14 -0.04 2.09 2.22 1tfeA1 GLU 117 HB3 0.05 0.14 0.16 -0.04 1.99 2.29 1tfeA1 GLU 117 HG2 0.13 -0.01 -0.17 -0.04 2.34 2.25 1tfeA1 GLU 117 HG3 0.09 -0.01 0.06 -0.04 2.34 2.44 1tfeA1 LEU 118 H -0.01 0.52 -0.18 -0.55 8.37 8.15 1tfeA1 LEU 118 HA -0.06 0.07 0.33 -0.75 4.35 3.93 1tfeA1 LEU 118 HB2 0.00 0.10 -0.02 -0.04 1.64 1.69 1tfeA1 LEU 118 HB3 -0.02 0.03 0.05 -0.04 1.64 1.67 1tfeA1 LEU 118 HG 0.02 -0.04 -0.05 -0.04 1.64 1.53 1tfeA1 LEU 118 HD13 0.16 0.01 -0.03 -0.04 0.93 1.02 1tfeA1 LEU 118 HD23 0.02 0.01 -0.05 -0.04 0.89 0.84 1tfeA1 GLU 119 H -0.05 0.55 -0.09 -0.55 8.60 8.47 1tfeA1 GLU 119 HA -0.07 0.00 0.35 -0.75 4.29 3.82 1tfeA1 GLU 119 HB2 -0.03 0.06 0.16 -0.04 2.09 2.24 1tfeA1 GLU 119 HB3 -0.04 0.05 0.15 -0.04 1.99 2.11 1tfeA1 GLU 119 HG2 -0.03 0.00 -0.00 -0.04 2.34 2.27 1tfeA1 GLU 119 HG3 -0.05 -0.01 -0.13 -0.04 2.34 2.11 1tfeA1 LYS 120 H -0.09 0.48 -0.35 -0.55 8.42 7.91 1tfeA1 LYS 120 HA -0.10 -0.00 0.39 -0.75 4.32 3.86 1tfeA1 LYS 120 HB2 -0.08 0.23 0.19 -0.04 1.87 2.18 1tfeA1 LYS 120 HB3 -0.10 -0.00 -0.07 -0.04 1.79 1.58 1tfeA1 LYS 120 HG2 -0.05 -0.01 0.00 -0.04 1.46 1.36 1tfeA1 LYS 120 HG3 -0.06 -0.05 0.04 -0.04 1.46 1.35 1tfeA1 LYS 120 HD2 -0.03 0.04 -0.03 -0.04 1.69 1.63 1tfeA1 LYS 120 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.55 1tfeA1 LYS 120 HE2 -0.04 -0.04 -0.05 -0.04 2.99 2.81 1tfeA1 LYS 120 HE3 -0.05 0.04 0.07 -0.04 2.99 3.00 1tfeA1 GLU 121 H -0.25 0.48 -0.14 -0.55 8.60 8.14 1tfeA1 GLU 121 HA -0.47 0.02 0.48 -0.75 4.29 3.57 1tfeA1 GLU 121 HB2 -0.55 0.11 0.16 -0.04 2.09 1.77 1tfeA1 GLU 121 HB3 -0.60 0.10 0.18 -0.04 1.99 1.63 1tfeA1 GLU 121 HG2 -1.81 0.01 0.01 -0.04 2.34 0.51 1tfeA1 GLU 121 HG3 -0.89 -0.04 -0.06 -0.04 2.34 1.30 1tfeA1 ARG 122 H -0.30 0.63 -0.08 -0.55 8.46 8.16 1tfeA1 ARG 122 HA -0.25 0.01 0.32 -0.75 4.34 3.66 1tfeA1 ARG 122 HB2 -0.09 0.08 0.07 -0.04 1.90 1.93 1tfeA1 ARG 122 HB3 -0.09 0.09 0.11 -0.04 1.80 1.88 1tfeA1 ARG 122 HG2 0.01 -0.07 -0.05 -0.04 1.67 1.52 1tfeA1 ARG 122 HG3 0.05 0.02 -0.03 -0.04 1.67 1.67 1tfeA1 ARG 122 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.15 1tfeA1 ARG 122 HD3 -0.00 0.00 -0.05 -0.04 3.22 3.13 1tfeA1 GLN 123 H -0.17 0.65 -0.17 -0.55 8.47 8.23 1tfeA1 GLN 123 HA -0.05 -0.05 0.45 -0.75 4.36 3.96 1tfeA1 GLN 123 HB2 -0.09 0.17 0.17 -0.04 2.15 2.36 1tfeA1 GLN 123 HB3 -0.05 -0.06 0.04 -0.04 2.02 1.90 1tfeA1 GLN 123 HG2 -0.06 0.15 0.07 -0.04 2.40 2.52 1tfeA1 GLN 123 HG3 -0.05 -0.04 -0.00 -0.04 2.39 2.26 1tfeA1 GLN 123 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1tfeA1 GLN 123 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.60 1tfeA1 ILE 124 H -0.25 0.47 -0.30 -0.55 8.25 7.62 1tfeA1 ILE 124 HA -0.05 0.00 0.46 -0.75 4.18 3.85 1tfeA1 ILE 124 HB -0.34 0.23 0.22 -0.04 1.89 1.97 1tfeA1 ILE 124 HG12 -0.07 -0.07 0.05 -0.04 1.49 1.36 1tfeA1 ILE 124 HG13 -0.15 0.31 0.12 -0.04 1.21 1.45 1tfeA1 ILE 124 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 1tfeA1 ILE 124 HD13 -0.09 -0.02 0.00 -0.04 0.88 0.72 1tfeA1 TYR 125 H -0.25 0.46 -0.12 -0.55 8.29 7.82 1tfeA1 TYR 125 HA -0.01 0.02 0.37 -0.75 4.56 4.19 1tfeA1 TYR 125 HB2 -0.02 0.17 0.23 -0.04 3.06 3.39 1tfeA1 TYR 125 HB3 -0.01 -0.09 0.03 -0.04 2.98 2.86 1tfeA1 TYR 125 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.03 1tfeA1 TYR 125 HE2 -0.03 -0.02 -0.21 -0.04 6.85 6.55 1tfeA1 ILE 126 H 0.07 0.64 -0.01 -0.55 8.25 8.40 1tfeA1 ILE 126 HA 0.05 0.02 0.38 -0.75 4.18 3.88 1tfeA1 ILE 126 HB 0.00 0.05 0.18 -0.04 1.89 2.08 1tfeA1 ILE 126 HG12 0.04 -0.01 -0.22 -0.04 1.49 1.25 1tfeA1 ILE 126 HG13 0.05 0.10 0.04 -0.04 1.21 1.37 1tfeA1 ILE 126 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1tfeA1 ILE 126 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1tfeA1 GLN 127 H 0.01 0.85 -0.02 -0.55 8.47 8.76 1tfeA1 GLN 127 HA 0.01 -0.06 0.32 -0.75 4.36 3.88 1tfeA1 GLN 127 HB2 -0.01 0.12 0.19 -0.04 2.15 2.41 1tfeA1 GLN 127 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 1tfeA1 GLN 127 HG2 -0.00 0.00 0.02 -0.04 2.40 2.38 1tfeA1 GLN 127 HG3 0.00 -0.02 0.00 -0.04 2.39 2.33 1tfeA1 GLN 127 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.91 1tfeA1 GLN 127 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 1tfeA1 ALA 128 H 0.05 0.57 -0.33 -0.55 8.40 8.14 1tfeA1 ALA 128 HA 0.02 -0.01 0.35 -0.75 4.34 3.95 1tfeA1 ALA 128 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 1tfeA1 ALA 129 H 0.04 0.56 -0.04 -0.55 8.40 8.41 1tfeA1 ALA 129 HA 0.01 0.04 0.50 -0.75 4.34 4.14 1tfeA1 ALA 129 HB3 0.02 0.00 0.13 -0.04 1.41 1.52 1tfeA1 LEU 130 H 0.02 0.68 -0.04 -0.55 8.37 8.48 1tfeA1 LEU 130 HA 0.01 0.24 0.47 -0.75 4.35 4.31 1tfeA1 LEU 130 HB2 0.01 0.12 0.18 -0.04 1.64 1.91 1tfeA1 LEU 130 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 1tfeA1 LEU 130 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 1tfeA1 LEU 130 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.80 1tfeA1 LEU 130 HD23 0.01 0.04 -0.01 -0.04 0.89 0.89 1tfeA1 ASN 131 H 0.01 0.76 -0.12 -0.55 8.53 8.64 1tfeA1 ASN 131 HA 0.01 -0.01 0.36 -0.75 4.76 4.36 1tfeA1 ASN 131 HB2 0.01 0.12 0.16 -0.04 2.88 3.13 1tfeA1 ASN 131 HB3 0.01 -0.07 0.12 -0.04 2.79 2.80 1tfeA1 ASN 131 HD21 0.00 -0.07 -0.03 -0.04 7.03 6.90 1tfeA1 ASN 131 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 1tfeA1 GLU 132 H 0.01 0.25 -0.78 -0.55 8.60 7.54 1tfeA1 GLU 132 HA 0.01 0.08 0.67 -0.75 4.29 4.29 1tfeA1 GLU 132 HB2 0.01 0.16 0.20 -0.04 2.09 2.42 1tfeA1 GLU 132 HB3 0.00 -0.09 0.12 -0.04 1.99 1.98 1tfeA1 GLU 132 HG2 0.01 -0.05 0.04 -0.04 2.34 2.29 1tfeA1 GLU 132 HG3 0.01 0.27 0.03 -0.04 2.34 2.60 1tfeA1 GLY 133 H 0.01 0.55 -0.24 -0.55 8.43 8.20 1tfeA1 GLY 133 HA2 0.00 0.01 0.28 -0.51 4.01 3.79 1tfeA1 GLY 133 HA3 0.00 0.08 0.64 -0.51 4.01 4.22 1tfeA1 LYS 134 H 0.01 0.50 0.05 -0.55 8.42 8.42 1tfeA1 LYS 134 HA 0.00 0.11 0.57 -0.75 4.32 4.25 1tfeA1 LYS 134 HB2 0.01 -0.04 -0.23 -0.04 1.87 1.57 1tfeA1 LYS 134 HB3 0.01 -0.13 -0.06 -0.04 1.79 1.57 1tfeA1 LYS 134 HG2 0.00 0.07 -0.11 -0.04 1.46 1.38 1tfeA1 LYS 134 HG3 0.01 -0.07 0.03 -0.04 1.46 1.38 1tfeA1 LYS 134 HD2 0.00 -0.09 -0.07 -0.04 1.69 1.49 1tfeA1 LYS 134 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 1tfeA1 LYS 134 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1tfeA1 LYS 134 HE3 0.00 0.07 -0.05 -0.04 2.99 2.97 1tfeA1 PRO 135 HA 0.00 0.14 0.56 -0.51 4.44 4.63 1tfeA1 PRO 135 HB2 0.00 -0.11 0.05 -0.04 2.28 2.18 1tfeA1 PRO 135 HB3 0.00 0.13 0.14 -0.04 2.02 2.25 1tfeA1 PRO 135 HG2 0.00 -0.18 0.12 -0.04 2.03 1.93 1tfeA1 PRO 135 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 1tfeA1 PRO 135 HD2 0.00 0.07 0.29 -0.04 3.68 4.00 1tfeA1 PRO 135 HD3 0.00 0.32 0.23 -0.04 3.65 4.16 1tfeA1 GLN 136 H 0.00 0.20 0.15 -0.55 8.47 8.28 1tfeA1 GLN 136 HA 0.01 0.09 0.30 -0.75 4.36 4.01 1tfeA1 GLN 136 HB2 0.00 0.07 0.14 -0.04 2.15 2.32 1tfeA1 GLN 136 HB3 0.00 -0.04 0.10 -0.04 2.02 2.05 1tfeA1 GLN 136 HG2 0.00 0.03 -0.04 -0.04 2.40 2.36 1tfeA1 GLN 136 HG3 0.01 -0.01 -0.26 -0.04 2.39 2.08 1tfeA1 GLN 136 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 1tfeA1 GLN 136 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.61 1tfeA1 GLN 137 H 0.00 0.10 -0.20 -0.55 8.47 7.83 1tfeA1 GLN 137 HA 0.01 0.08 0.40 -0.75 4.36 4.09 1tfeA1 GLN 137 HB2 0.00 -0.00 0.05 -0.04 2.15 2.16 1tfeA1 GLN 137 HB3 0.00 0.05 0.01 -0.04 2.02 2.04 1tfeA1 GLN 137 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 1tfeA1 GLN 137 HG3 0.00 0.05 0.02 -0.04 2.39 2.42 1tfeA1 GLN 137 HE21 0.00 0.02 -0.01 -0.04 6.97 6.95 1tfeA1 GLN 137 HE22 0.00 0.02 0.00 -0.04 7.69 7.67 1tfeA1 ILE 138 H 0.01 0.23 -0.18 -0.55 8.25 7.76 1tfeA1 ILE 138 HA 0.01 0.06 0.43 -0.75 4.18 3.93 1tfeA1 ILE 138 HB 0.01 0.09 0.08 -0.04 1.89 2.02 1tfeA1 ILE 138 HG12 0.00 -0.07 0.07 -0.04 1.49 1.46 1tfeA1 ILE 138 HG13 0.00 0.07 0.06 -0.04 1.21 1.30 1tfeA1 ILE 138 HG23 0.00 0.00 -0.07 -0.04 0.93 0.83 1tfeA1 ILE 138 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 1tfeA1 ALA 139 H 0.01 0.57 -0.16 -0.55 8.40 8.28 1tfeA1 ALA 139 HA 0.02 0.01 0.34 -0.75 4.34 3.94 1tfeA1 ALA 139 HB3 0.02 0.05 -0.03 -0.04 1.41 1.40 1tfeA1 GLU 140 H 0.01 0.46 -0.46 -0.55 8.60 8.07 1tfeA1 GLU 140 HA 0.03 0.02 0.47 -0.75 4.29 4.06 1tfeA1 GLU 140 HB2 0.01 0.17 0.13 -0.04 2.09 2.36 1tfeA1 GLU 140 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.90 1tfeA1 GLU 140 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.26 1tfeA1 GLU 140 HG3 0.01 0.16 0.02 -0.04 2.34 2.50 1tfeA1 LYS 141 H 0.01 0.41 -0.08 -0.55 8.42 8.21 1tfeA1 LYS 141 HA 0.01 0.03 0.54 -0.75 4.32 4.15 1tfeA1 LYS 141 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 1tfeA1 LYS 141 HB3 0.01 0.06 0.18 -0.04 1.79 1.99 1tfeA1 LYS 141 HG2 0.00 -0.06 0.07 -0.04 1.46 1.43 1tfeA1 LYS 141 HG3 0.01 0.33 0.20 -0.04 1.46 1.96 1tfeA1 LYS 141 HD2 -0.00 -0.01 -0.45 -0.04 1.69 1.19 1tfeA1 LYS 141 HD3 0.00 -0.04 -0.15 -0.04 1.68 1.44 1tfeA1 LYS 141 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1tfeA1 LYS 141 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1tfeA1 ILE 142 H 0.01 0.61 -0.07 -0.55 8.25 8.25 1tfeA1 ILE 142 HA -0.01 0.03 0.42 -0.75 4.18 3.86 1tfeA1 ILE 142 HB 0.01 0.07 0.13 -0.04 1.89 2.06 1tfeA1 ILE 142 HG12 -0.01 -0.01 0.00 -0.04 1.49 1.43 1tfeA1 ILE 142 HG13 0.00 0.06 0.00 -0.04 1.21 1.23 1tfeA1 ILE 142 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.74 1tfeA1 ILE 142 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.72 1tfeA1 ALA 143 H 0.04 0.64 -0.16 -0.55 8.40 8.37 1tfeA1 ALA 143 HA 0.11 -0.04 0.30 -0.75 4.34 3.96 1tfeA1 ALA 143 HB3 0.13 0.02 0.11 -0.04 1.41 1.63 1tfeA1 GLU 144 H 0.04 0.44 -0.41 -0.55 8.60 8.12 1tfeA1 GLU 144 HA 0.06 -0.03 0.39 -0.75 4.29 3.95 1tfeA1 GLU 144 HB2 0.03 0.05 0.17 -0.04 2.09 2.30 1tfeA1 GLU 144 HB3 0.02 0.28 0.26 -0.04 1.99 2.51 1tfeA1 GLU 144 HG2 0.02 -0.01 -0.19 -0.04 2.34 2.12 1tfeA1 GLU 144 HG3 0.03 -0.06 0.04 -0.04 2.34 2.30 1tfeA1 GLY 145 H 0.00 0.54 -0.11 -0.55 8.43 8.31 1tfeA1 GLY 145 HA2 0.00 -0.00 0.43 -0.51 4.01 3.93 1tfeA1 GLY 145 HA3 -0.02 0.08 0.34 -0.51 4.01 3.90 1tfeA1 ARG 146 H -0.09 0.54 -0.04 -0.55 8.46 8.31 1tfeA1 ARG 146 HA -0.17 0.04 0.51 -0.75 4.34 3.97 1tfeA1 ARG 146 HB2 -0.82 0.06 0.09 -0.04 1.90 1.19 1tfeA1 ARG 146 HB3 -1.14 -0.03 0.06 -0.04 1.80 0.65 1tfeA1 ARG 146 HG2 -0.25 -0.02 -0.00 -0.04 1.67 1.36 1tfeA1 ARG 146 HG3 -0.22 0.16 -0.03 -0.04 1.67 1.55 1tfeA1 ARG 146 HD2 -0.18 -0.00 -0.05 -0.04 3.22 2.95 1tfeA1 ARG 146 HD3 -0.41 -0.03 -0.05 -0.04 3.22 2.69 1tfeA1 LEU 147 H 0.09 0.57 -0.28 -0.55 8.37 8.20 1tfeA1 LEU 147 HA 0.37 0.02 0.44 -0.75 4.35 4.43 1tfeA1 LEU 147 HB2 0.14 0.23 0.19 -0.04 1.64 2.16 1tfeA1 LEU 147 HB3 0.13 -0.04 -0.04 -0.04 1.64 1.65 1tfeA1 LEU 147 HG 0.17 0.01 -0.01 -0.04 1.64 1.77 1tfeA1 LEU 147 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.89 1tfeA1 LEU 147 HD23 0.13 -0.00 0.02 -0.04 0.89 0.99 1tfeA1 LYS 148 H 0.07 0.43 -0.12 -0.55 8.42 8.25 1tfeA1 LYS 148 HA 0.07 -0.01 0.43 -0.75 4.32 4.06 1tfeA1 LYS 148 HB2 0.03 0.19 0.17 -0.04 1.87 2.22 1tfeA1 LYS 148 HB3 0.03 -0.04 0.07 -0.04 1.79 1.81 1tfeA1 LYS 148 HG2 0.03 -0.08 0.06 -0.04 1.46 1.44 1tfeA1 LYS 148 HG3 0.04 0.36 0.20 -0.04 1.46 2.02 1tfeA1 LYS 148 HD2 0.01 -0.00 0.07 -0.04 1.69 1.74 1tfeA1 LYS 148 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1tfeA1 LYS 148 HE2 0.02 0.01 -0.22 -0.04 2.99 2.75 1tfeA1 LYS 148 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1tfeA1 LYS 149 H 0.04 0.38 -0.27 -0.55 8.42 8.01 1tfeA1 LYS 149 HA 0.03 0.05 0.45 -0.75 4.32 4.11 1tfeA1 LYS 149 HB2 -0.00 0.03 0.12 -0.04 1.87 1.97 1tfeA1 LYS 149 HB3 0.00 0.14 0.16 -0.04 1.79 2.05 1tfeA1 LYS 149 HG2 0.03 -0.01 -0.11 -0.04 1.46 1.33 1tfeA1 LYS 149 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1tfeA1 LYS 149 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1tfeA1 LYS 149 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1tfeA1 LYS 149 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1tfeA1 LYS 149 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1tfeA1 TYR 150 H 0.22 0.50 -0.15 -0.55 8.29 8.32 1tfeA1 TYR 150 HA 0.09 0.03 0.44 -0.75 4.56 4.37 1tfeA1 TYR 150 HB2 0.26 0.06 0.13 -0.04 3.06 3.47 1tfeA1 TYR 150 HB3 0.15 0.13 0.19 -0.04 2.98 3.41 1tfeA1 TYR 150 HD2 0.11 0.03 -0.03 -0.04 7.15 7.21 1tfeA1 TYR 150 HE2 0.07 -0.01 -0.05 -0.04 6.85 6.82 1tfeA1 LEU 151 H 0.12 0.49 -0.32 -0.55 8.37 8.11 1tfeA1 LEU 151 HA -0.06 -0.03 0.47 -0.75 4.35 3.97 1tfeA1 LEU 151 HB2 0.05 0.22 0.16 -0.04 1.64 2.02 1tfeA1 LEU 151 HB3 0.02 -0.13 0.05 -0.04 1.64 1.54 1tfeA1 LEU 151 HG 0.12 0.23 0.04 -0.04 1.64 1.99 1tfeA1 LEU 151 HD13 0.04 -0.03 0.01 -0.04 0.93 0.90 1tfeA1 LEU 151 HD23 0.08 -0.04 -0.03 -0.04 0.89 0.87 1tfeA1 GLU 152 H 0.02 0.35 -0.28 -0.55 8.60 8.14 1tfeA1 GLU 152 HA 0.01 0.06 0.33 -0.75 4.29 3.93 1tfeA1 GLU 152 HB2 0.02 0.06 0.16 -0.04 2.09 2.29 1tfeA1 GLU 152 HB3 0.02 -0.02 0.10 -0.04 1.99 2.05 1tfeA1 GLU 152 HG2 0.02 0.27 0.10 -0.04 2.34 2.69 1tfeA1 GLU 152 HG3 0.02 -0.04 0.05 -0.04 2.34 2.32 1tfeA1 GLU 153 H -0.06 0.22 -0.40 -0.55 8.60 7.82 1tfeA1 GLU 153 HA -0.02 0.10 0.56 -0.75 4.29 4.17 1tfeA1 GLU 153 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 1tfeA1 GLU 153 HB3 -0.12 0.07 0.23 -0.04 1.99 2.12 1tfeA1 GLU 153 HG2 -0.06 0.03 -0.27 -0.04 2.34 1.99 1tfeA1 GLU 153 HG3 -0.00 0.02 0.01 -0.04 2.34 2.32 1tfeA1 VAL 154 H -0.21 0.36 -0.03 -0.55 8.24 7.81 1tfeA1 VAL 154 HA -0.04 0.37 0.99 -0.75 4.13 4.70 1tfeA1 VAL 154 HB 0.02 -0.14 0.13 -0.04 2.12 2.09 1tfeA1 VAL 154 HG13 -0.21 0.03 -0.05 -0.04 0.97 0.70 1tfeA1 VAL 154 HG23 -0.25 0.06 -0.06 -0.04 0.95 0.65 1tfeA1 VAL 155 H -0.01 0.63 -0.03 -0.55 8.24 8.28 1tfeA1 VAL 155 HA 0.16 0.12 0.94 -0.75 4.13 4.60 1tfeA1 VAL 155 HB 0.03 0.21 0.10 -0.04 2.12 2.42 1tfeA1 VAL 155 HG13 0.07 -0.12 -0.37 -0.04 0.97 0.51 1tfeA1 VAL 155 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.80 1tfeA1 LEU 156 H 0.14 0.77 0.24 -0.55 8.37 8.97 1tfeA1 LEU 156 HA 0.05 0.12 0.28 -0.75 4.35 4.04 1tfeA1 LEU 156 HB2 -0.04 0.07 0.09 -0.04 1.64 1.72 1tfeA1 LEU 156 HB3 0.11 0.00 0.33 -0.04 1.64 2.05 1tfeA1 LEU 156 HG -0.07 -0.06 -0.31 -0.04 1.64 1.17 1tfeA1 LEU 156 HD13 -0.14 0.00 -0.05 -0.04 0.93 0.71 1tfeA1 LEU 156 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.73 1tfeA1 LEU 157 H 0.04 0.56 0.08 -0.55 8.37 8.51 1tfeA1 LEU 157 HA -0.05 -0.03 0.46 -0.75 4.35 3.97 1tfeA1 LEU 157 HB2 0.02 -0.02 0.15 -0.04 1.64 1.75 1tfeA1 LEU 157 HB3 -0.01 -0.08 0.11 -0.04 1.64 1.62 1tfeA1 LEU 157 HG 0.03 0.22 0.09 -0.04 1.64 1.94 1tfeA1 LEU 157 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 1tfeA1 LEU 157 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.77 1tfeA1 GLU 158 H 0.02 0.32 -0.48 -0.55 8.60 7.92 1tfeA1 GLU 158 HA 0.01 0.01 0.63 -0.75 4.29 4.19 1tfeA1 GLU 158 HB2 0.02 0.30 -0.09 -0.04 2.09 2.27 1tfeA1 GLU 158 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 1tfeA1 GLU 158 HG2 0.02 -0.13 -0.08 -0.04 2.34 2.11 1tfeA1 GLU 158 HG3 0.02 -0.00 -0.06 -0.04 2.34 2.26 1tfeA1 GLN 159 H 0.02 0.35 -0.20 -0.55 8.47 8.10 1tfeA1 GLN 159 HA 0.05 0.24 0.80 -0.75 4.36 4.70 1tfeA1 GLN 159 HB2 0.19 -0.06 0.09 -0.04 2.15 2.32 1tfeA1 GLN 159 HB3 0.20 0.08 0.03 -0.04 2.02 2.29 1tfeA1 GLN 159 HG2 0.05 0.44 -0.03 -0.04 2.40 2.82 1tfeA1 GLN 159 HG3 0.06 0.16 -0.22 -0.04 2.39 2.35 1tfeA1 GLN 159 HE21 -0.03 0.16 -0.31 -0.04 6.97 6.74 1tfeA1 GLN 159 HE22 -0.00 0.24 -0.17 -0.04 7.69 7.71 1tfeA1 PRO 160 HA 0.07 0.10 0.63 -0.51 4.44 4.73 1tfeA1 PRO 160 HB2 0.05 -0.04 0.08 -0.04 2.28 2.33 1tfeA1 PRO 160 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 1tfeA1 PRO 160 HG2 0.05 0.00 0.12 -0.04 2.03 2.16 1tfeA1 PRO 160 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 1tfeA1 PRO 160 HD2 0.05 0.18 0.27 -0.04 3.68 4.14 1tfeA1 PRO 160 HD3 0.04 0.15 0.18 -0.04 3.65 3.98 1tfeA1 PHE 161 H 0.19 0.75 0.27 -0.55 8.34 9.00 1tfeA1 PHE 161 HA -0.00 0.01 0.36 -0.75 4.62 4.24 1tfeA1 PHE 161 HB2 -0.07 0.02 -0.08 -0.04 3.15 2.99 1tfeA1 PHE 161 HB3 -0.02 0.13 0.02 -0.04 3.06 3.14 1tfeA1 PHE 161 HD2 -0.07 0.06 -0.02 -0.04 7.28 7.21 1tfeA1 PHE 161 HE2 -0.04 0.09 -0.10 -0.04 7.38 7.30 1tfeA1 PHE 161 HZ -0.05 0.02 -0.07 -0.04 7.32 7.19 1tfeA1 VAL 162 H 0.39 0.13 0.13 -0.55 8.24 8.34 1tfeA1 VAL 162 HA -0.10 0.16 0.30 -0.75 4.13 3.74 1tfeA1 VAL 162 HB -0.19 -0.08 0.09 -0.04 2.12 1.90 1tfeA1 VAL 162 HG13 -0.18 0.01 -0.13 -0.04 0.97 0.63 1tfeA1 VAL 162 HG23 -0.22 0.04 0.06 -0.04 0.95 0.79 1tfeA1 LYS 163 H -1.51 0.03 -0.26 -0.55 8.42 6.12 1tfeA1 LYS 163 HA -0.29 0.19 0.57 -0.75 4.32 4.04 1tfeA1 LYS 163 HB2 -0.84 -0.02 -0.01 -0.04 1.87 0.96 1tfeA1 LYS 163 HB3 -0.24 0.02 0.10 -0.04 1.79 1.63 1tfeA1 LYS 163 HG2 -0.23 0.06 -0.05 -0.04 1.46 1.19 1tfeA1 LYS 163 HG3 -0.52 -0.08 -0.09 -0.04 1.46 0.73 1tfeA1 LYS 163 HD2 -0.10 0.01 -0.01 -0.04 1.69 1.54 1tfeA1 LYS 163 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 1tfeA1 LYS 163 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1tfeA1 LYS 163 HE3 -0.08 0.02 -0.00 -0.04 2.99 2.89 1tfeA1 ASP 164 H -0.26 0.37 -0.67 -0.55 8.40 7.29 1tfeA1 ASP 164 HA -0.03 0.07 0.44 -0.75 4.63 4.36 1tfeA1 ASP 164 HB2 0.03 0.18 -0.19 -0.04 2.71 2.69 1tfeA1 ASP 164 HB3 0.17 -0.06 0.02 -0.04 2.70 2.78 1tfeA1 ASP 165 H -0.02 0.19 0.02 -0.55 8.40 8.04 1tfeA1 ASP 165 HA 0.05 0.13 0.27 -0.75 4.63 4.33 1tfeA1 ASP 165 HB2 0.01 0.02 0.10 -0.04 2.71 2.81 1tfeA1 ASP 165 HB3 -0.01 0.10 0.03 -0.04 2.70 2.78 1tfeA1 LYS 166 H 0.03 0.02 -0.75 -0.55 8.42 7.17 1tfeA1 LYS 166 HA 0.02 0.16 0.65 -0.75 4.32 4.39 1tfeA1 LYS 166 HB2 0.02 -0.01 -0.04 -0.04 1.87 1.80 1tfeA1 LYS 166 HB3 0.02 0.00 0.10 -0.04 1.79 1.87 1tfeA1 LYS 166 HG2 0.01 0.04 -0.02 -0.04 1.46 1.44 1tfeA1 LYS 166 HG3 0.01 -0.06 -0.10 -0.04 1.46 1.26 1tfeA1 LYS 166 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1tfeA1 LYS 166 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1tfeA1 LYS 166 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.90 1tfeA1 LYS 166 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1tfeA1 VAL 167 H 0.07 0.48 -0.12 -0.55 8.24 8.12 1tfeA1 VAL 167 HA 0.03 0.11 0.83 -0.75 4.13 4.33 1tfeA1 VAL 167 HB 0.13 0.11 0.10 -0.04 2.12 2.42 1tfeA1 VAL 167 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 1tfeA1 VAL 167 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.72 1tfeA1 LYS 168 H 0.01 0.10 0.13 -0.55 8.42 8.10 1tfeA1 LYS 168 HA 0.02 0.33 0.74 -0.75 4.32 4.66 1tfeA1 LYS 168 HB2 -0.01 -0.13 0.14 -0.04 1.87 1.83 1tfeA1 LYS 168 HB3 -0.01 0.14 0.10 -0.04 1.79 1.98 1tfeA1 LYS 168 HG2 0.02 0.18 -0.32 -0.04 1.46 1.30 1tfeA1 LYS 168 HG3 0.01 -0.04 -0.11 -0.04 1.46 1.29 1tfeA1 LYS 168 HD2 0.00 -0.10 0.01 -0.04 1.69 1.57 1tfeA1 LYS 168 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1tfeA1 LYS 168 HE2 0.02 0.22 0.01 -0.04 2.99 3.19 1tfeA1 LYS 168 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 1tfeA1 VAL 169 H -0.06 0.82 0.19 -0.55 8.24 8.64 1tfeA1 VAL 169 HA -0.29 -0.04 0.38 -0.75 4.13 3.43 1tfeA1 VAL 169 HB -0.17 0.21 0.17 -0.04 2.12 2.30 1tfeA1 VAL 169 HG13 -0.26 -0.04 -0.12 -0.04 0.97 0.52 1tfeA1 VAL 169 HG23 -0.52 0.04 -0.03 -0.04 0.95 0.40 1tfeA1 LYS 170 H -0.06 0.58 -0.05 -0.55 8.42 8.33 1tfeA1 LYS 170 HA -0.07 0.01 0.40 -0.75 4.32 3.91 1tfeA1 LYS 170 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 1tfeA1 LYS 170 HB3 -0.03 0.01 0.16 -0.04 1.79 1.89 1tfeA1 LYS 170 HG2 -0.02 0.06 0.08 -0.04 1.46 1.54 1tfeA1 LYS 170 HG3 -0.02 -0.02 -0.12 -0.04 1.46 1.26 1tfeA1 LYS 170 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1tfeA1 LYS 170 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1tfeA1 LYS 170 HE2 -0.00 0.06 0.01 -0.04 2.99 3.01 1tfeA1 LYS 170 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1tfeA1 GLU 171 H -0.05 0.30 -0.25 -0.55 8.60 8.05 1tfeA1 GLU 171 HA -0.03 0.06 0.55 -0.75 4.29 4.11 1tfeA1 GLU 171 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 1tfeA1 GLU 171 HB3 -0.03 0.06 0.16 -0.04 1.99 2.14 1tfeA1 GLU 171 HG2 -0.01 0.04 0.03 -0.04 2.34 2.37 1tfeA1 GLU 171 HG3 -0.02 0.01 -0.13 -0.04 2.34 2.15 1tfeA1 LEU 172 H -0.13 0.52 -0.11 -0.55 8.37 8.10 1tfeA1 LEU 172 HA -0.12 0.03 0.42 -0.75 4.35 3.92 1tfeA1 LEU 172 HB2 -0.40 -0.00 0.03 -0.04 1.64 1.23 1tfeA1 LEU 172 HB3 -0.39 0.21 0.18 -0.04 1.64 1.60 1tfeA1 LEU 172 HG -0.35 -0.03 -0.27 -0.04 1.64 0.96 1tfeA1 LEU 172 HD13 -0.25 -0.01 -0.01 -0.04 0.93 0.62 1tfeA1 LEU 172 HD23 -1.42 -0.01 -0.06 -0.04 0.89 -0.63 1tfeA1 ILE 173 H -0.14 0.57 -0.17 -0.55 8.25 7.96 1tfeA1 ILE 173 HA -0.09 -0.01 0.39 -0.75 4.18 3.71 1tfeA1 ILE 173 HB -0.07 0.12 0.17 -0.04 1.89 2.07 1tfeA1 ILE 173 HG12 -0.11 -0.05 -0.04 -0.04 1.49 1.25 1tfeA1 ILE 173 HG13 -0.18 0.05 0.01 -0.04 1.21 1.06 1tfeA1 ILE 173 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1tfeA1 ILE 173 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.65 1tfeA1 GLN 174 H -0.05 0.45 -0.10 -0.55 8.47 8.22 1tfeA1 GLN 174 HA -0.01 -0.01 0.37 -0.75 4.36 3.96 1tfeA1 GLN 174 HB2 -0.02 0.09 0.19 -0.04 2.15 2.37 1tfeA1 GLN 174 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 1tfeA1 GLN 174 HG2 -0.02 0.23 0.14 -0.04 2.40 2.70 1tfeA1 GLN 174 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 1tfeA1 GLN 174 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1tfeA1 GLN 174 HE22 -0.00 0.01 0.04 -0.04 7.69 7.69 1tfeA1 GLN 175 H -0.04 0.53 -0.35 -0.55 8.47 8.06 1tfeA1 GLN 175 HA -0.01 0.01 0.45 -0.75 4.36 4.06 1tfeA1 GLN 175 HB2 -0.05 0.17 0.23 -0.04 2.15 2.47 1tfeA1 GLN 175 HB3 -0.01 -0.07 0.03 -0.04 2.02 1.92 1tfeA1 GLN 175 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.32 1tfeA1 GLN 175 HG3 -0.02 0.22 0.06 -0.04 2.39 2.61 1tfeA1 GLN 175 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.87 1tfeA1 GLN 175 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1tfeA1 ALA 176 H -0.04 0.54 -0.09 -0.55 8.40 8.25 1tfeA1 ALA 176 HA 0.00 -0.01 0.46 -0.75 4.34 4.04 1tfeA1 ALA 176 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1tfeA1 ILE 177 H -0.00 0.64 -0.03 -0.55 8.25 8.31 1tfeA1 ILE 177 HA 0.03 0.07 0.48 -0.75 4.18 4.01 1tfeA1 ILE 177 HB 0.00 0.09 0.15 -0.04 1.89 2.09 1tfeA1 ILE 177 HG12 0.03 0.00 0.20 -0.04 1.49 1.68 1tfeA1 ILE 177 HG13 0.01 0.15 0.12 -0.04 1.21 1.45 1tfeA1 ILE 177 HG23 0.01 0.01 -0.23 -0.04 0.93 0.68 1tfeA1 ILE 177 HD13 0.01 0.02 0.04 -0.04 0.88 0.91 1tfeA1 ALA 178 H 0.00 0.48 -0.24 -0.55 8.40 8.10 1tfeA1 ALA 178 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1tfeA1 ALA 178 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1tfeA1 LYS 179 H 0.01 0.42 -0.13 -0.55 8.42 8.18 1tfeA1 LYS 179 HA 0.02 0.04 0.49 -0.75 4.32 4.11 1tfeA1 LYS 179 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1tfeA1 LYS 179 HB3 0.02 0.02 0.22 -0.04 1.79 2.01 1tfeA1 LYS 179 HG2 0.02 -0.07 -0.04 -0.04 1.46 1.33 1tfeA1 LYS 179 HG3 0.03 0.02 -0.37 -0.04 1.46 1.10 1tfeA1 LYS 179 HD2 0.02 0.03 0.02 -0.04 1.69 1.73 1tfeA1 LYS 179 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 1tfeA1 LYS 179 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1tfeA1 LYS 179 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.90 1tfeA1 ILE 180 H 0.03 0.77 0.10 -0.55 8.25 8.60 1tfeA1 ILE 180 HA 0.05 -0.00 0.48 -0.75 4.18 3.96 1tfeA1 ILE 180 HB 0.06 0.09 0.11 -0.04 1.89 2.12 1tfeA1 ILE 180 HG12 0.07 -0.09 -0.01 -0.04 1.49 1.42 1tfeA1 ILE 180 HG13 0.06 0.07 0.08 -0.04 1.21 1.38 1tfeA1 ILE 180 HG23 0.05 -0.04 -0.09 -0.04 0.93 0.81 1tfeA1 ILE 180 HD13 0.17 -0.03 -0.12 -0.04 0.88 0.87 1tfeA1 GLY 181 H 0.03 0.61 -0.06 -0.55 8.43 8.45 1tfeA1 GLY 181 HA2 0.02 0.07 0.28 -0.51 4.01 3.87 1tfeA1 GLY 181 HA3 0.02 0.11 0.67 -0.51 4.01 4.30 1tfeA1 GLU 182 H 0.03 0.16 0.01 -0.55 8.60 8.25 1tfeA1 GLU 182 HA 0.01 0.19 0.87 -0.75 4.29 4.60 1tfeA1 GLU 182 HB2 -0.00 -0.02 -0.04 -0.04 2.09 1.98 1tfeA1 GLU 182 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 1tfeA1 GLU 182 HG2 -0.00 0.10 0.05 -0.04 2.34 2.45 1tfeA1 GLU 182 HG3 0.01 0.12 -0.32 -0.04 2.34 2.11 1tfeA1 ASN 183 H 0.01 0.11 0.11 -0.55 8.53 8.21 1tfeA1 ASN 183 HA 0.02 0.08 0.52 -0.75 4.76 4.62 1tfeA1 ASN 183 HB2 0.01 0.02 0.08 -0.04 2.88 2.95 1tfeA1 ASN 183 HB3 0.01 -0.02 0.04 -0.04 2.79 2.79 1tfeA1 ASN 183 HD21 0.02 0.00 -0.12 -0.04 7.03 6.89 1tfeA1 ASN 183 HD22 0.01 -0.01 -0.12 -0.04 7.74 7.59 1tfeA1 ILE 184 H 0.04 0.20 0.21 -0.55 8.25 8.15 1tfeA1 ILE 184 HA 0.12 0.45 0.94 -0.75 4.18 4.93 1tfeA1 ILE 184 HB 0.06 -0.04 0.08 -0.04 1.89 1.95 1tfeA1 ILE 184 HG12 0.30 0.00 -0.08 -0.04 1.49 1.67 1tfeA1 ILE 184 HG13 0.10 0.07 -0.58 -0.04 1.21 0.76 1tfeA1 ILE 184 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.81 1tfeA1 ILE 184 HD13 0.13 -0.03 -0.18 -0.04 0.88 0.76 1tfeA1 VAL 185 H 0.09 0.55 0.25 -0.55 8.24 8.58 1tfeA1 VAL 185 HA 0.03 0.16 0.92 -0.75 4.13 4.48 1tfeA1 VAL 185 HB 0.04 -0.03 -0.01 -0.04 2.12 2.08 1tfeA1 VAL 185 HG13 0.03 0.01 -0.25 -0.04 0.97 0.71 1tfeA1 VAL 185 HG23 0.03 0.00 -0.30 -0.04 0.95 0.64 1tfeA1 VAL 186 H 0.02 0.18 0.10 -0.55 8.24 8.00 1tfeA1 VAL 186 HA 0.04 0.16 0.83 -0.75 4.13 4.40 1tfeA1 VAL 186 HB 0.04 -0.04 0.15 -0.04 2.12 2.23 1tfeA1 VAL 186 HG13 0.11 0.00 -0.18 -0.04 0.97 0.87 1tfeA1 VAL 186 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 1tfeA1 ARG 187 H 0.05 0.65 0.30 -0.55 8.46 8.91 1tfeA1 ARG 187 HA 0.03 0.08 0.56 -0.75 4.34 4.26 1tfeA1 ARG 187 HB2 0.04 -0.01 0.03 -0.04 1.90 1.92 1tfeA1 ARG 187 HB3 0.04 -0.01 0.14 -0.04 1.80 1.93 1tfeA1 ARG 187 HG2 0.01 0.00 -0.15 -0.04 1.67 1.50 1tfeA1 ARG 187 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 1tfeA1 ARG 187 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.16 1tfeA1 ARG 187 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.14 1tfeA1 ARG 188 H 0.06 0.30 0.22 -0.55 8.46 8.48 1tfeA1 ARG 188 HA -0.06 0.09 0.55 -0.75 4.34 4.17 1tfeA1 ARG 188 HB2 -0.09 0.07 0.02 -0.04 1.90 1.86 1tfeA1 ARG 188 HB3 -0.04 0.15 -0.11 -0.04 1.80 1.76 1tfeA1 ARG 188 HG2 0.01 -0.11 -0.17 -0.04 1.67 1.36 1tfeA1 ARG 188 HG3 0.01 -0.07 -0.19 -0.04 1.67 1.38 1tfeA1 ARG 188 HD2 -0.02 0.04 -0.12 -0.04 3.22 3.08 1tfeA1 ARG 188 HD3 -0.01 0.04 -0.10 -0.04 3.22 3.11 1tfeA1 PHE 189 H -0.45 0.34 0.21 -0.55 8.34 7.90 1tfeA1 PHE 189 HA 0.00 0.19 0.81 -0.75 4.62 4.87 1tfeA1 PHE 189 HB2 0.01 0.13 0.11 -0.04 3.15 3.36 1tfeA1 PHE 189 HB3 0.01 -0.08 -0.13 -0.04 3.06 2.83 1tfeA1 PHE 189 HD2 0.01 -0.05 -0.38 -0.04 7.28 6.83 1tfeA1 PHE 189 HE2 0.01 0.03 -0.37 -0.04 7.38 7.01 1tfeA1 PHE 189 HZ -0.04 -0.02 -0.73 -0.04 7.32 6.49 1tfeA1 CYS 190 H 0.17 0.59 0.35 -0.55 8.50 9.07 1tfeA1 CYS 190 HA 0.08 0.16 0.77 -0.75 4.58 4.83 1tfeA1 CYS 190 HB2 -0.03 0.00 0.00 -0.04 2.97 2.90 1tfeA1 CYS 190 HB3 -0.05 0.00 0.10 -0.04 2.97 2.98 1tfeA1 ARG 191 H 0.23 0.26 0.14 -0.55 8.46 8.54 1tfeA1 ARG 191 HA 0.13 0.32 1.10 -0.75 4.34 5.14 1tfeA1 ARG 191 HB2 0.17 -0.04 -0.09 -0.04 1.90 1.90 1tfeA1 ARG 191 HB3 0.20 0.02 0.11 -0.04 1.80 2.09 1tfeA1 ARG 191 HG2 0.11 -0.03 -0.31 -0.04 1.67 1.39 1tfeA1 ARG 191 HG3 0.08 -0.03 -0.06 -0.04 1.67 1.62 1tfeA1 ARG 191 HD2 -0.01 0.06 -0.09 -0.04 3.22 3.14 1tfeA1 ARG 191 HD3 0.05 0.00 -0.04 -0.04 3.22 3.19 1tfeA1 PHE 192 H 0.20 0.62 0.33 -0.55 8.34 8.93 1tfeA1 PHE 192 HA 0.02 0.19 0.97 -0.75 4.62 5.04 1tfeA1 PHE 192 HB2 0.03 -0.03 0.09 -0.04 3.15 3.20 1tfeA1 PHE 192 HB3 0.02 0.00 -0.09 -0.04 3.06 2.94 1tfeA1 PHE 192 HD2 0.02 0.08 -0.32 -0.04 7.28 7.02 1tfeA1 PHE 192 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.29 1tfeA1 PHE 192 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 1tfeA1 GLU 193 H 0.05 0.27 0.18 -0.55 8.60 8.56 1tfeA1 GLU 193 HA 0.05 0.31 1.10 -0.75 4.29 4.99 1tfeA1 GLU 193 HB2 0.03 0.03 -0.02 -0.04 2.09 2.09 1tfeA1 GLU 193 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 1tfeA1 GLU 193 HG2 -0.01 0.05 -0.29 -0.04 2.34 2.06 1tfeA1 GLU 193 HG3 -0.01 0.04 0.08 -0.04 2.34 2.41 1tfeA1 LEU 194 H 0.02 0.75 0.31 -0.55 8.37 8.90 1tfeA1 LEU 194 HA -0.00 -0.06 0.47 -0.75 4.35 4.00 1tfeA1 LEU 194 HB2 0.02 0.07 0.27 -0.04 1.64 1.95 1tfeA1 LEU 194 HB3 -0.00 -0.01 0.24 -0.04 1.64 1.83 1tfeA1 LEU 194 HG 0.01 0.05 0.07 -0.04 1.64 1.73 1tfeA1 LEU 194 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 1tfeA1 LEU 194 HD23 -0.00 -0.02 0.06 -0.04 0.89 0.88 1tfeA1 GLY 195 H -0.03 0.09 0.23 -0.55 8.43 8.18 1tfeA1 GLY 195 HA2 -0.03 -0.03 0.35 -0.51 4.01 3.80 1tfeA1 GLY 195 HA3 -0.02 0.11 0.47 -0.51 4.01 4.06 1tfeA1 ALA 196 H -0.04 0.53 -0.29 -0.55 8.40 8.06 1tfeA1 ALA 196 HA -0.03 0.20 0.76 -0.75 4.34 4.52 1tfeA1 ALA 196 HB3 -0.02 0.02 -0.11 -0.04 1.41 1.27