============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 12 1.000 21.456 27.045 96.026 -99.200 -91.000 PHE 22 1.000 5.279 27.793 90.852 -99.200 -91.000 TYR 36 0.840 14.753 14.364 99.600 -99.200 -91.000 TYR 37 0.840 14.406 19.490 109.541 -99.200 -91.000 TYR 44 0.840 13.590 21.571 104.562 -99.200 -91.000 PHE 45 1.000 23.174 16.431 102.132 -99.200 -91.000 PHE 46 1.000 16.714 18.317 98.349 -99.200 -91.000 PHE 53 1.000 18.117 24.046 94.870 -99.200 -91.000 TYR 58 0.840 14.977 33.586 88.020 -99.200 -91.000 PHE 59 1.000 9.207 26.159 88.201 -99.200 -91.000 TYR 60 0.840 9.990 26.015 93.751 -99.200 -91.000 PHE 77 1.000 17.932 22.788 84.530 -99.200 -91.000 PHE 83 1.000 15.484 14.607 93.775 -99.200 -91.000 TYR 84 0.840 15.782 19.463 93.050 -99.200 -91.000 PHE 91 1.000 10.952 16.910 81.355 -99.200 -91.000 TYR 94 0.840 14.818 21.317 80.031 -99.200 -91.000 PHE 100 1.000 14.797 18.123 75.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t1dA1 GLU 66 HA 0.03 -0.05 0.27 -0.75 4.29 3.79 1t1dA1 GLU 66 HB2 0.03 -0.10 0.10 -0.04 2.09 2.08 1t1dA1 GLU 66 HB3 0.04 0.09 -0.00 -0.04 1.99 2.08 1t1dA1 GLU 66 HG2 0.03 0.04 0.03 -0.04 2.34 2.39 1t1dA1 GLU 66 HG3 0.02 0.01 0.07 -0.04 2.34 2.40 1t1dA1 ARG 67 H 0.05 0.10 0.13 -0.55 8.46 8.19 1t1dA1 ARG 67 HA 0.05 0.20 0.87 -0.75 4.34 4.71 1t1dA1 ARG 67 HB2 0.05 -0.03 0.10 -0.04 1.90 1.97 1t1dA1 ARG 67 HB3 0.06 -0.02 0.09 -0.04 1.80 1.89 1t1dA1 ARG 67 HG2 0.06 -0.04 -0.08 -0.04 1.67 1.57 1t1dA1 ARG 67 HG3 0.08 0.09 -0.18 -0.04 1.67 1.62 1t1dA1 ARG 67 HD2 0.06 -0.05 -0.07 -0.04 3.22 3.12 1t1dA1 ARG 67 HD3 0.06 0.17 -0.03 -0.04 3.22 3.38 1t1dA1 VAL 68 H 0.08 0.72 0.39 -0.55 8.24 8.88 1t1dA1 VAL 68 HA 0.19 0.15 0.78 -0.75 4.13 4.50 1t1dA1 VAL 68 HB 0.08 -0.08 -0.05 -0.04 2.12 2.03 1t1dA1 VAL 68 HG13 0.13 0.00 -0.27 -0.04 0.97 0.79 1t1dA1 VAL 68 HG23 0.07 0.02 -0.24 -0.04 0.95 0.76 1t1dA1 VAL 69 H 0.24 0.25 0.19 -0.55 8.24 8.37 1t1dA1 VAL 69 HA 0.16 0.31 1.03 -0.75 4.13 4.88 1t1dA1 VAL 69 HB 0.11 0.09 0.21 -0.04 2.12 2.49 1t1dA1 VAL 69 HG13 0.10 -0.02 -0.18 -0.04 0.97 0.83 1t1dA1 VAL 69 HG23 0.08 0.00 -0.09 -0.04 0.95 0.91 1t1dA1 ILE 70 H 0.22 0.75 0.27 -0.55 8.25 8.94 1t1dA1 ILE 70 HA 0.29 0.18 0.99 -0.75 4.18 4.89 1t1dA1 ILE 70 HB 0.13 -0.07 0.12 -0.04 1.89 2.04 1t1dA1 ILE 70 HG12 0.18 0.05 -0.13 -0.04 1.49 1.54 1t1dA1 ILE 70 HG13 0.17 -0.05 -0.36 -0.04 1.21 0.93 1t1dA1 ILE 70 HG23 -0.06 0.00 -0.16 -0.04 0.93 0.68 1t1dA1 ILE 70 HD13 0.11 -0.00 -0.14 -0.04 0.88 0.81 1t1dA1 ASN 71 H 0.21 0.72 0.17 -0.55 8.53 9.08 1t1dA1 ASN 71 HA 0.16 0.17 0.65 -0.75 4.76 4.98 1t1dA1 ASN 71 HB2 0.14 0.04 -0.14 -0.04 2.88 2.88 1t1dA1 ASN 71 HB3 0.27 0.03 0.01 -0.04 2.79 3.06 1t1dA1 ASN 71 HD21 0.12 -0.00 -0.11 -0.04 7.03 7.00 1t1dA1 ASN 71 HD22 0.10 0.04 -0.12 -0.04 7.74 7.72 1t1dA1 VAL 72 H 0.15 0.80 0.17 -0.55 8.24 8.81 1t1dA1 VAL 72 HA -0.06 0.21 1.00 -0.75 4.13 4.53 1t1dA1 VAL 72 HB 0.10 0.01 0.22 -0.04 2.12 2.40 1t1dA1 VAL 72 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 1t1dA1 VAL 72 HG23 -0.84 0.00 -0.10 -0.04 0.95 -0.03 1t1dA1 SER 73 H -0.12 0.42 0.16 -0.55 8.46 8.37 1t1dA1 SER 73 HA 0.18 0.01 0.31 -0.75 4.49 4.23 1t1dA1 SER 73 HB2 0.06 0.10 -0.13 -0.04 3.95 3.93 1t1dA1 SER 73 HB3 0.07 -0.03 0.18 -0.04 3.93 4.10 1t1dA1 GLY 74 H 0.21 0.04 -0.45 -0.55 8.43 7.70 1t1dA1 GLY 74 HA2 0.10 -0.01 0.22 -0.51 4.01 3.81 1t1dA1 GLY 74 HA3 0.08 0.17 0.64 -0.51 4.01 4.39 1t1dA1 LEU 75 H 0.10 0.63 -0.38 -0.55 8.37 8.18 1t1dA1 LEU 75 HA -0.02 0.09 0.70 -0.75 4.35 4.36 1t1dA1 LEU 75 HB2 0.06 0.01 0.05 -0.04 1.64 1.72 1t1dA1 LEU 75 HB3 0.19 0.06 0.21 -0.04 1.64 2.05 1t1dA1 LEU 75 HG -0.45 0.02 -0.18 -0.04 1.64 0.99 1t1dA1 LEU 75 HD13 -0.10 -0.00 0.03 -0.04 0.93 0.82 1t1dA1 LEU 75 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.98 1t1dA1 ARG 76 H -0.07 0.19 0.13 -0.55 8.46 8.16 1t1dA1 ARG 76 HA 0.11 0.21 0.81 -0.75 4.34 4.72 1t1dA1 ARG 76 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 1t1dA1 ARG 76 HB3 0.05 0.05 -0.08 -0.04 1.80 1.77 1t1dA1 ARG 76 HG2 0.08 -0.04 -0.21 -0.04 1.67 1.47 1t1dA1 ARG 76 HG3 0.04 0.01 -0.27 -0.04 1.67 1.41 1t1dA1 ARG 76 HD2 0.02 0.02 -0.05 -0.04 3.22 3.16 1t1dA1 ARG 76 HD3 0.03 0.03 -0.08 -0.04 3.22 3.16 1t1dA1 PHE 77 H 0.31 0.75 0.43 -0.55 8.34 9.27 1t1dA1 PHE 77 HA 0.09 0.14 0.89 -0.75 4.62 4.99 1t1dA1 PHE 77 HB2 0.14 -0.01 0.15 -0.04 3.15 3.39 1t1dA1 PHE 77 HB3 0.21 0.01 0.04 -0.04 3.06 3.27 1t1dA1 PHE 77 HD2 0.06 0.10 0.02 -0.04 7.28 7.42 1t1dA1 PHE 77 HE2 0.10 -0.00 -0.06 -0.04 7.38 7.37 1t1dA1 PHE 77 HZ 0.19 -0.02 -0.07 -0.04 7.32 7.38 1t1dA1 GLU 78 H 0.18 0.23 0.21 -0.55 8.60 8.67 1t1dA1 GLU 78 HA 0.14 0.40 1.13 -0.75 4.29 5.20 1t1dA1 GLU 78 HB2 0.08 -0.05 0.07 -0.04 2.09 2.14 1t1dA1 GLU 78 HB3 0.08 0.03 0.01 -0.04 1.99 2.07 1t1dA1 GLU 78 HG2 0.09 0.07 -0.05 -0.04 2.34 2.41 1t1dA1 GLU 78 HG3 0.07 -0.08 -0.38 -0.04 2.34 1.91 1t1dA1 THR 79 H 0.10 0.58 0.36 -0.55 8.28 8.77 1t1dA1 THR 79 HA 0.07 0.11 0.56 -0.75 4.39 4.37 1t1dA1 THR 79 HB 0.09 0.06 -0.23 -0.04 4.32 4.20 1t1dA1 THR 79 HG23 0.01 0.02 -0.20 -0.04 1.22 1.02 1t1dA1 GLN 80 H 0.03 0.14 0.19 -0.55 8.47 8.28 1t1dA1 GLN 80 HA 0.03 0.39 1.00 -0.75 4.36 5.03 1t1dA1 GLN 80 HB2 0.01 -0.15 0.09 -0.04 2.15 2.06 1t1dA1 GLN 80 HB3 0.01 0.05 0.08 -0.04 2.02 2.13 1t1dA1 GLN 80 HG2 0.03 -0.07 -0.04 -0.04 2.40 2.28 1t1dA1 GLN 80 HG3 0.02 0.03 0.01 -0.04 2.39 2.40 1t1dA1 GLN 80 HE21 0.02 0.01 -0.06 -0.04 6.97 6.90 1t1dA1 GLN 80 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 1t1dA1 LEU 81 H 0.02 0.75 0.27 -0.55 8.37 8.87 1t1dA1 LEU 81 HA -0.01 0.05 0.32 -0.75 4.35 3.95 1t1dA1 LEU 81 HB2 0.02 0.14 0.15 -0.04 1.64 1.92 1t1dA1 LEU 81 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 1t1dA1 LEU 81 HG -0.00 -0.01 -0.01 -0.04 1.64 1.57 1t1dA1 LEU 81 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1t1dA1 LEU 81 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1t1dA1 LYS 82 H -0.00 0.15 -0.14 -0.55 8.42 7.88 1t1dA1 LYS 82 HA -0.02 0.07 0.30 -0.75 4.32 3.92 1t1dA1 LYS 82 HB2 -0.01 -0.02 -0.02 -0.04 1.87 1.78 1t1dA1 LYS 82 HB3 -0.02 0.05 -0.01 -0.04 1.79 1.77 1t1dA1 LYS 82 HG2 -0.01 0.04 0.02 -0.04 1.46 1.46 1t1dA1 LYS 82 HG3 -0.00 -0.06 0.05 -0.04 1.46 1.41 1t1dA1 LYS 82 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1t1dA1 LYS 82 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 1t1dA1 LYS 82 HE2 0.00 -0.14 0.01 -0.04 2.99 2.83 1t1dA1 LYS 82 HE3 0.01 0.05 0.02 -0.04 2.99 3.03 1t1dA1 THR 83 H -0.01 0.12 -0.38 -0.55 8.28 7.46 1t1dA1 THR 83 HA -0.01 0.11 0.50 -0.75 4.39 4.24 1t1dA1 THR 83 HB -0.01 0.10 0.11 -0.04 4.32 4.48 1t1dA1 THR 83 HG23 0.05 0.02 -0.16 -0.04 1.22 1.09 1t1dA1 LEU 84 H -0.05 0.31 -0.15 -0.55 8.37 7.94 1t1dA1 LEU 84 HA -0.22 0.04 0.46 -0.75 4.35 3.87 1t1dA1 LEU 84 HB2 -0.10 0.08 0.06 -0.04 1.64 1.64 1t1dA1 LEU 84 HB3 -0.21 0.09 -0.23 -0.04 1.64 1.25 1t1dA1 LEU 84 HG -0.14 0.02 -0.07 -0.04 1.64 1.41 1t1dA1 LEU 84 HD13 -0.16 -0.00 -0.11 -0.04 0.93 0.62 1t1dA1 LEU 84 HD23 -0.53 -0.03 -0.14 -0.04 0.89 0.15 1t1dA1 ASN 85 H -0.01 0.55 -0.05 -0.55 8.53 8.47 1t1dA1 ASN 85 HA 0.03 0.16 0.26 -0.75 4.76 4.46 1t1dA1 ASN 85 HB2 -0.02 -0.02 0.04 -0.04 2.88 2.84 1t1dA1 ASN 85 HB3 -0.01 -0.04 0.05 -0.04 2.79 2.74 1t1dA1 ASN 85 HD21 -0.00 -0.06 -0.06 -0.04 7.03 6.88 1t1dA1 ASN 85 HD22 -0.01 -0.06 -0.12 -0.04 7.74 7.52 1t1dA1 GLN 86 H -0.05 0.30 -0.58 -0.55 8.47 7.60 1t1dA1 GLN 86 HA -0.16 0.02 0.47 -0.75 4.36 3.93 1t1dA1 GLN 86 HB2 -0.41 -0.08 0.11 -0.04 2.15 1.73 1t1dA1 GLN 86 HB3 -0.20 0.04 0.10 -0.04 2.02 1.92 1t1dA1 GLN 86 HG2 -0.17 0.21 0.00 -0.04 2.40 2.39 1t1dA1 GLN 86 HG3 -1.36 -0.06 -0.28 -0.04 2.39 0.64 1t1dA1 GLN 86 HE21 -0.21 -0.02 0.05 -0.04 6.97 6.74 1t1dA1 GLN 86 HE22 -0.54 -0.06 0.01 -0.04 7.69 7.07 1t1dA1 PHE 87 H 0.12 0.43 -0.32 -0.55 8.34 8.02 1t1dA1 PHE 87 HA 0.02 0.13 0.77 -0.75 4.62 4.79 1t1dA1 PHE 87 HB2 0.06 0.01 0.11 -0.04 3.15 3.29 1t1dA1 PHE 87 HB3 0.04 -0.05 0.01 -0.04 3.06 3.01 1t1dA1 PHE 87 HD2 -0.25 -0.02 -0.01 -0.04 7.28 6.95 1t1dA1 PHE 87 HE2 -0.34 -0.00 -0.04 -0.04 7.38 6.95 1t1dA1 PHE 87 HZ -0.35 0.14 -0.47 -0.04 7.32 6.60 1t1dA1 PRO 88 HA 0.09 0.26 0.24 -0.51 4.44 4.52 1t1dA1 PRO 88 HB2 0.04 -0.07 0.01 -0.04 2.28 2.21 1t1dA1 PRO 88 HB3 0.03 0.12 0.11 -0.04 2.02 2.24 1t1dA1 PRO 88 HG2 0.05 -0.07 0.01 -0.04 2.03 1.98 1t1dA1 PRO 88 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 1t1dA1 PRO 88 HD2 0.09 0.07 0.07 -0.04 3.68 3.86 1t1dA1 PRO 88 HD3 -0.00 0.33 -0.32 -0.04 3.65 3.61 1t1dA1 ASP 89 H 0.12 0.12 -0.36 -0.55 8.40 7.72 1t1dA1 ASP 89 HA 0.04 0.16 0.75 -0.75 4.63 4.83 1t1dA1 ASP 89 HB2 0.06 -0.01 0.08 -0.04 2.71 2.80 1t1dA1 ASP 89 HB3 0.03 -0.04 0.17 -0.04 2.70 2.82 1t1dA1 THR 90 H 0.10 0.31 -0.60 -0.55 8.28 7.54 1t1dA1 THR 90 HA -0.00 0.47 0.77 -0.75 4.39 4.88 1t1dA1 THR 90 HB 0.09 0.03 0.10 -0.04 4.32 4.50 1t1dA1 THR 90 HG23 0.02 0.00 -0.13 -0.04 1.22 1.07 1t1dA1 LEU 91 H -0.02 0.59 0.11 -0.55 8.37 8.50 1t1dA1 LEU 91 HA 0.00 0.04 0.41 -0.75 4.35 4.05 1t1dA1 LEU 91 HB2 -0.20 0.11 0.04 -0.04 1.64 1.55 1t1dA1 LEU 91 HB3 -0.04 -0.06 0.13 -0.04 1.64 1.63 1t1dA1 LEU 91 HG -0.00 -0.04 -0.08 -0.04 1.64 1.47 1t1dA1 LEU 91 HD13 -0.63 0.02 -0.04 -0.04 0.93 0.24 1t1dA1 LEU 91 HD23 0.12 -0.01 -0.35 -0.04 0.89 0.60 1t1dA1 LEU 92 H 0.09 0.16 -0.04 -0.55 8.37 8.03 1t1dA1 LEU 92 HA 0.01 0.07 0.34 -0.75 4.35 4.02 1t1dA1 LEU 92 HB2 -0.13 0.04 -0.00 -0.04 1.64 1.51 1t1dA1 LEU 92 HB3 -0.23 -0.00 -0.02 -0.04 1.64 1.34 1t1dA1 LEU 92 HG 0.03 -0.03 -0.04 -0.04 1.64 1.56 1t1dA1 LEU 92 HD13 -0.17 0.00 -0.08 -0.04 0.93 0.64 1t1dA1 LEU 92 HD23 0.05 0.00 -0.10 -0.04 0.89 0.80 1t1dA1 GLY 93 H 0.15 0.04 -0.56 -0.55 8.43 7.51 1t1dA1 GLY 93 HA2 0.06 0.02 0.24 -0.51 4.01 3.82 1t1dA1 GLY 93 HA3 0.19 0.36 0.12 -0.51 4.01 4.17 1t1dA1 ASN 94 H 0.06 0.36 -0.40 -0.55 8.53 8.00 1t1dA1 ASN 94 HA 0.04 0.19 0.88 -0.75 4.76 5.11 1t1dA1 ASN 94 HB2 0.05 0.36 0.15 -0.04 2.88 3.39 1t1dA1 ASN 94 HB3 0.04 0.02 0.26 -0.04 2.79 3.08 1t1dA1 ASN 94 HD21 0.02 -0.06 0.00 -0.04 7.03 6.96 1t1dA1 ASN 94 HD22 0.03 0.09 0.03 -0.04 7.74 7.84 1t1dA1 PRO 95 HA 0.04 0.07 0.36 -0.51 4.44 4.40 1t1dA1 PRO 95 HB2 0.03 0.02 -0.00 -0.04 2.28 2.29 1t1dA1 PRO 95 HB3 0.03 0.05 0.07 -0.04 2.02 2.12 1t1dA1 PRO 95 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 1t1dA1 PRO 95 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1t1dA1 PRO 95 HD2 0.03 0.11 0.28 -0.04 3.68 4.05 1t1dA1 PRO 95 HD3 0.02 0.33 0.10 -0.04 3.65 4.06 1t1dA1 GLN 96 H 0.04 0.14 -0.21 -0.55 8.47 7.89 1t1dA1 GLN 96 HA 0.04 0.06 0.38 -0.75 4.36 4.09 1t1dA1 GLN 96 HB2 0.03 -0.00 0.04 -0.04 2.15 2.18 1t1dA1 GLN 96 HB3 0.03 0.04 -0.03 -0.04 2.02 2.01 1t1dA1 GLN 96 HG2 0.02 0.02 0.01 -0.04 2.40 2.41 1t1dA1 GLN 96 HG3 0.02 0.02 0.01 -0.04 2.39 2.40 1t1dA1 GLN 96 HE21 0.02 0.02 -0.00 -0.04 6.97 6.96 1t1dA1 GLN 96 HE22 0.02 0.04 0.03 -0.04 7.69 7.74 1t1dA1 LYS 97 H 0.06 0.22 -0.23 -0.55 8.42 7.91 1t1dA1 LYS 97 HA 0.10 0.09 0.79 -0.75 4.32 4.54 1t1dA1 LYS 97 HB2 0.07 0.23 0.26 -0.04 1.87 2.38 1t1dA1 LYS 97 HB3 0.09 -0.05 0.05 -0.04 1.79 1.84 1t1dA1 LYS 97 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 1t1dA1 LYS 97 HG3 0.04 -0.09 -0.04 -0.04 1.46 1.33 1t1dA1 LYS 97 HD2 0.02 0.10 -0.09 -0.04 1.69 1.68 1t1dA1 LYS 97 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 1t1dA1 LYS 97 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1t1dA1 LYS 97 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 1t1dA1 ARG 98 H 0.11 0.74 0.13 -0.55 8.46 8.89 1t1dA1 ARG 98 HA 0.33 0.00 0.20 -0.75 4.34 4.11 1t1dA1 ARG 98 HB2 -0.03 -0.10 -0.02 -0.04 1.90 1.71 1t1dA1 ARG 98 HB3 0.05 0.18 0.04 -0.04 1.80 2.02 1t1dA1 ARG 98 HG2 0.03 0.02 -0.14 -0.04 1.67 1.54 1t1dA1 ARG 98 HG3 0.09 -0.02 -0.16 -0.04 1.67 1.53 1t1dA1 ARG 98 HD2 -0.57 -0.10 -0.11 -0.04 3.22 2.40 1t1dA1 ARG 98 HD3 -0.15 0.34 -0.08 -0.04 3.22 3.30 1t1dA1 ASN 99 H 0.16 0.61 -0.24 -0.55 8.53 8.51 1t1dA1 ASN 99 HA 0.35 -0.02 0.34 -0.75 4.76 4.68 1t1dA1 ASN 99 HB2 0.09 0.14 0.09 -0.04 2.88 3.16 1t1dA1 ASN 99 HB3 0.06 -0.06 0.08 -0.04 2.79 2.84 1t1dA1 ASN 99 HD21 0.03 -0.07 -0.03 -0.04 7.03 6.91 1t1dA1 ASN 99 HD22 0.03 -0.02 -0.08 -0.04 7.74 7.63 1t1dA1 ARG 100 H 0.15 0.43 -0.49 -0.55 8.46 7.99 1t1dA1 ARG 100 HA -0.03 0.02 0.41 -0.75 4.34 3.98 1t1dA1 ARG 100 HB2 -0.13 0.14 0.07 -0.04 1.90 1.94 1t1dA1 ARG 100 HB3 -0.27 -0.08 0.09 -0.04 1.80 1.50 1t1dA1 ARG 100 HG2 0.04 0.21 0.14 -0.04 1.67 2.02 1t1dA1 ARG 100 HG3 -0.00 -0.07 0.10 -0.04 1.67 1.66 1t1dA1 ARG 100 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1t1dA1 ARG 100 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.18 1t1dA1 TYR 101 H 0.30 0.51 -0.38 -0.55 8.29 8.17 1t1dA1 TYR 101 HA -0.04 0.15 0.81 -0.75 4.56 4.74 1t1dA1 TYR 101 HB2 -0.02 0.12 0.07 -0.04 3.06 3.19 1t1dA1 TYR 101 HB3 -0.61 -0.04 0.11 -0.04 2.98 2.41 1t1dA1 TYR 101 HD2 -0.08 0.16 0.05 -0.04 7.15 7.24 1t1dA1 TYR 101 HE2 0.15 -0.03 -0.03 -0.04 6.85 6.90 1t1dA1 TYR 102 H 0.23 0.40 -0.23 -0.55 8.29 8.14 1t1dA1 TYR 102 HA -0.31 0.05 0.49 -0.75 4.56 4.03 1t1dA1 TYR 102 HB2 -0.07 -0.03 0.08 -0.04 3.06 3.00 1t1dA1 TYR 102 HB3 -0.06 0.08 0.11 -0.04 2.98 3.08 1t1dA1 TYR 102 HD2 -0.61 -0.00 -0.18 -0.04 7.15 6.31 1t1dA1 TYR 102 HE2 -0.15 -0.00 -0.12 -0.04 6.85 6.54 1t1dA1 ASP 103 H -0.72 0.72 0.38 -0.55 8.40 8.23 1t1dA1 ASP 103 HA -0.22 0.19 0.84 -0.75 4.63 4.69 1t1dA1 ASP 103 HB2 -0.15 0.08 0.09 -0.04 2.71 2.68 1t1dA1 ASP 103 HB3 -0.30 0.01 0.23 -0.04 2.70 2.59 1t1dA1 PRO 104 HA -0.19 0.09 0.50 -0.51 4.44 4.33 1t1dA1 PRO 104 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 1t1dA1 PRO 104 HB3 0.13 0.06 0.08 -0.04 2.02 2.24 1t1dA1 PRO 104 HG2 -0.06 -0.02 0.07 -0.04 2.03 1.99 1t1dA1 PRO 104 HG3 0.00 0.08 0.06 -0.04 2.03 2.14 1t1dA1 PRO 104 HD2 -0.12 0.07 0.27 -0.04 3.68 3.86 1t1dA1 PRO 104 HD3 -0.05 0.36 0.03 -0.04 3.65 3.95 1t1dA1 LEU 105 H -0.15 0.09 -0.22 -0.55 8.37 7.54 1t1dA1 LEU 105 HA -0.07 0.13 0.46 -0.75 4.35 4.12 1t1dA1 LEU 105 HB2 -0.10 -0.03 0.09 -0.04 1.64 1.56 1t1dA1 LEU 105 HB3 -0.11 0.01 -0.07 -0.04 1.64 1.43 1t1dA1 LEU 105 HG -0.06 -0.01 0.02 -0.04 1.64 1.55 1t1dA1 LEU 105 HD13 -0.08 -0.00 -0.05 -0.04 0.93 0.76 1t1dA1 LEU 105 HD23 -0.05 0.01 0.05 -0.04 0.89 0.86 1t1dA1 ARG 106 H -0.20 0.08 -0.24 -0.55 8.46 7.54 1t1dA1 ARG 106 HA -0.08 0.25 0.85 -0.75 4.34 4.61 1t1dA1 ARG 106 HB2 -0.15 -0.03 -0.04 -0.04 1.90 1.64 1t1dA1 ARG 106 HB3 -0.08 0.02 0.01 -0.04 1.80 1.71 1t1dA1 ARG 106 HG2 -0.08 0.08 -0.14 -0.04 1.67 1.49 1t1dA1 ARG 106 HG3 -0.12 -0.11 -0.22 -0.04 1.67 1.17 1t1dA1 ARG 106 HD2 -0.16 -0.02 -0.07 -0.04 3.22 2.93 1t1dA1 ARG 106 HD3 -0.08 0.01 -0.07 -0.04 3.22 3.04 1t1dA1 ASN 107 H -0.28 0.27 -0.07 -0.55 8.53 7.91 1t1dA1 ASN 107 HA -0.22 0.01 0.33 -0.75 4.76 4.12 1t1dA1 ASN 107 HB2 0.02 0.00 -0.10 -0.04 2.88 2.76 1t1dA1 ASN 107 HB3 0.00 0.13 0.07 -0.04 2.79 2.95 1t1dA1 ASN 107 HD21 0.08 -0.02 0.05 -0.04 7.03 7.10 1t1dA1 ASN 107 HD22 0.05 0.00 0.06 -0.04 7.74 7.81 1t1dA1 GLU 108 H -0.48 0.25 0.09 -0.55 8.60 7.91 1t1dA1 GLU 108 HA -0.00 0.21 0.85 -0.75 4.29 4.59 1t1dA1 GLU 108 HB2 -0.08 -0.12 -0.25 -0.04 2.09 1.60 1t1dA1 GLU 108 HB3 0.06 -0.03 -0.17 -0.04 1.99 1.81 1t1dA1 GLU 108 HG2 0.04 0.00 -0.14 -0.04 2.34 2.20 1t1dA1 GLU 108 HG3 -0.04 0.32 -0.60 -0.04 2.34 1.97 1t1dA1 TYR 109 H 0.30 0.64 0.36 -0.55 8.29 9.04 1t1dA1 TYR 109 HA 0.07 0.25 0.72 -0.75 4.56 4.84 1t1dA1 TYR 109 HB2 0.22 -0.09 0.13 -0.04 3.06 3.27 1t1dA1 TYR 109 HB3 0.11 0.07 -0.10 -0.04 2.98 3.02 1t1dA1 TYR 109 HD2 0.20 0.19 -0.12 -0.04 7.15 7.38 1t1dA1 TYR 109 HE2 0.15 -0.02 -0.18 -0.04 6.85 6.76 1t1dA1 PHE 110 H 0.05 0.71 0.28 -0.55 8.34 8.83 1t1dA1 PHE 110 HA -0.01 0.25 0.94 -0.75 4.62 5.04 1t1dA1 PHE 110 HB2 -0.08 -0.07 -0.03 -0.04 3.15 2.94 1t1dA1 PHE 110 HB3 -0.09 0.09 0.13 -0.04 3.06 3.15 1t1dA1 PHE 110 HD2 -0.02 0.04 -0.07 -0.04 7.28 7.19 1t1dA1 PHE 110 HE2 0.00 -0.06 -0.08 -0.04 7.38 7.20 1t1dA1 PHE 110 HZ 0.01 -0.00 -0.08 -0.04 7.32 7.21 1t1dA1 PHE 111 H -0.36 0.64 0.40 -0.55 8.34 8.47 1t1dA1 PHE 111 HA -0.28 0.21 0.92 -0.75 4.62 4.71 1t1dA1 PHE 111 HB2 -0.24 -0.04 0.11 -0.04 3.15 2.94 1t1dA1 PHE 111 HB3 -0.22 -0.03 -0.07 -0.04 3.06 2.70 1t1dA1 PHE 111 HD2 -0.19 0.00 -0.15 -0.04 7.28 6.90 1t1dA1 PHE 111 HE2 -0.50 0.01 -0.14 -0.04 7.38 6.70 1t1dA1 PHE 111 HZ -0.10 0.01 -0.14 -0.04 7.32 7.06 1t1dA1 ASP 112 H -0.30 0.25 0.01 -0.55 8.40 7.81 1t1dA1 ASP 112 HA -0.28 0.05 0.60 -0.75 4.63 4.25 1t1dA1 ASP 112 HB2 -0.03 0.02 0.07 -0.04 2.71 2.73 1t1dA1 ASP 112 HB3 -0.06 0.03 0.22 -0.04 2.70 2.84 1t1dA1 ARG 113 H -0.12 0.41 -0.07 -0.55 8.46 8.13 1t1dA1 ARG 113 HA -0.10 0.16 0.80 -0.75 4.34 4.45 1t1dA1 ARG 113 HB2 -0.07 0.05 -0.17 -0.04 1.90 1.67 1t1dA1 ARG 113 HB3 -0.13 -0.05 0.01 -0.04 1.80 1.59 1t1dA1 ARG 113 HG2 -0.32 0.12 -0.22 -0.04 1.67 1.20 1t1dA1 ARG 113 HG3 -0.19 -0.17 -0.47 -0.04 1.67 0.81 1t1dA1 ARG 113 HD2 -1.27 0.05 -0.10 -0.04 3.22 1.86 1t1dA1 ARG 113 HD3 -0.48 0.01 -0.11 -0.04 3.22 2.61 1t1dA1 ASN 114 H -0.04 0.12 0.09 -0.55 8.53 8.16 1t1dA1 ASN 114 HA 0.03 0.03 0.40 -0.75 4.76 4.47 1t1dA1 ASN 114 HB2 0.02 0.05 0.12 -0.04 2.88 3.03 1t1dA1 ASN 114 HB3 0.06 -0.01 0.06 -0.04 2.79 2.86 1t1dA1 ASN 114 HD21 0.06 0.03 0.00 -0.04 7.03 7.08 1t1dA1 ASN 114 HD22 0.04 0.05 0.03 -0.04 7.74 7.82 1t1dA1 ARG 115 H 0.07 0.12 0.21 -0.55 8.46 8.31 1t1dA1 ARG 115 HA 0.15 0.16 0.56 -0.75 4.34 4.46 1t1dA1 ARG 115 HB2 0.09 -0.02 0.18 -0.04 1.90 2.11 1t1dA1 ARG 115 HB3 0.14 -0.01 0.04 -0.04 1.80 1.93 1t1dA1 ARG 115 HG2 0.11 0.20 0.05 -0.04 1.67 1.98 1t1dA1 ARG 115 HG3 0.07 0.05 0.02 -0.04 1.67 1.76 1t1dA1 ARG 115 HD2 0.06 0.19 0.08 -0.04 3.22 3.51 1t1dA1 ARG 115 HD3 0.06 -0.08 0.06 -0.04 3.22 3.22 1t1dA1 PRO 116 HA 0.14 0.10 0.33 -0.51 4.44 4.50 1t1dA1 PRO 116 HB2 0.07 0.03 -0.08 -0.04 2.28 2.26 1t1dA1 PRO 116 HB3 0.07 0.06 0.07 -0.04 2.02 2.17 1t1dA1 PRO 116 HG2 0.07 0.05 0.02 -0.04 2.03 2.13 1t1dA1 PRO 116 HG3 0.06 0.10 0.06 -0.04 2.03 2.21 1t1dA1 PRO 116 HD2 0.08 -0.02 0.12 -0.04 3.68 3.82 1t1dA1 PRO 116 HD3 0.08 0.16 0.20 -0.04 3.65 4.05 1t1dA1 SER 117 H 0.15 0.12 -0.48 -0.55 8.46 7.71 1t1dA1 SER 117 HA 0.22 0.11 0.38 -0.75 4.49 4.44 1t1dA1 SER 117 HB2 0.18 0.10 -0.10 -0.04 3.95 4.09 1t1dA1 SER 117 HB3 0.28 0.00 -0.04 -0.04 3.93 4.13 1t1dA1 PHE 118 H 0.22 0.51 -0.28 -0.55 8.34 8.24 1t1dA1 PHE 118 HA -0.23 -0.02 0.22 -0.75 4.62 3.83 1t1dA1 PHE 118 HB2 -0.19 0.10 0.10 -0.04 3.15 3.12 1t1dA1 PHE 118 HB3 -0.44 0.09 0.07 -0.04 3.06 2.74 1t1dA1 PHE 118 HD2 -1.66 0.02 -0.10 -0.04 7.28 5.51 1t1dA1 PHE 118 HE2 -0.83 0.02 -0.07 -0.04 7.38 6.46 1t1dA1 PHE 118 HZ -0.39 0.03 -0.10 -0.04 7.32 6.82 1t1dA1 ASP 119 H 0.18 0.26 -0.23 -0.55 8.40 8.06 1t1dA1 ASP 119 HA 0.24 0.04 0.39 -0.75 4.63 4.54 1t1dA1 ASP 119 HB2 0.10 0.08 0.10 -0.04 2.71 2.95 1t1dA1 ASP 119 HB3 0.06 0.03 -0.08 -0.04 2.70 2.66 1t1dA1 ALA 120 H 0.03 0.28 -0.27 -0.55 8.40 7.89 1t1dA1 ALA 120 HA 0.10 0.04 0.41 -0.75 4.34 4.14 1t1dA1 ALA 120 HB3 0.12 0.04 0.14 -0.04 1.41 1.67 1t1dA1 ILE 121 H -0.25 0.27 -0.12 -0.55 8.25 7.59 1t1dA1 ILE 121 HA -0.21 0.06 0.44 -0.75 4.18 3.71 1t1dA1 ILE 121 HB -1.40 0.05 0.11 -0.04 1.89 0.61 1t1dA1 ILE 121 HG12 -0.22 0.15 -0.10 -0.04 1.49 1.27 1t1dA1 ILE 121 HG13 -0.51 -0.03 -0.13 -0.04 1.21 0.51 1t1dA1 ILE 121 HG23 -0.77 -0.00 -0.11 -0.04 0.93 0.01 1t1dA1 ILE 121 HD13 -0.31 -0.01 -0.17 -0.04 0.88 0.35 1t1dA1 LEU 122 H -0.68 0.62 -0.07 -0.55 8.37 7.69 1t1dA1 LEU 122 HA -0.12 0.03 0.36 -0.75 4.35 3.86 1t1dA1 LEU 122 HB2 -0.41 -0.03 0.05 -0.04 1.64 1.21 1t1dA1 LEU 122 HB3 -0.10 0.12 0.13 -0.04 1.64 1.74 1t1dA1 LEU 122 HG 0.09 -0.01 -0.17 -0.04 1.64 1.51 1t1dA1 LEU 122 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1t1dA1 LEU 122 HD23 0.28 0.01 -0.05 -0.04 0.89 1.09 1t1dA1 TYR 123 H 0.11 0.54 -0.10 -0.55 8.29 8.29 1t1dA1 TYR 123 HA 0.05 -0.05 0.43 -0.75 4.56 4.24 1t1dA1 TYR 123 HB2 0.03 0.05 0.12 -0.04 3.06 3.21 1t1dA1 TYR 123 HB3 0.03 0.07 0.09 -0.04 2.98 3.13 1t1dA1 TYR 123 HD2 0.04 0.04 -0.07 -0.04 7.15 7.12 1t1dA1 TYR 123 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.76 1t1dA1 PHE 124 H 0.19 0.43 -0.37 -0.55 8.34 8.04 1t1dA1 PHE 124 HA -0.16 0.23 0.35 -0.75 4.62 4.29 1t1dA1 PHE 124 HB2 -0.13 0.01 0.09 -0.04 3.15 3.09 1t1dA1 PHE 124 HB3 -0.21 0.23 0.14 -0.04 3.06 3.18 1t1dA1 PHE 124 HD2 -0.65 0.03 -0.33 -0.04 7.28 6.29 1t1dA1 PHE 124 HE2 -0.70 0.03 -0.05 -0.04 7.38 6.62 1t1dA1 PHE 124 HZ -0.68 0.01 0.01 -0.04 7.32 6.62 1t1dA1 TYR 125 H 0.31 0.37 -0.23 -0.55 8.29 8.19 1t1dA1 TYR 125 HA 0.17 0.05 0.47 -0.75 4.56 4.49 1t1dA1 TYR 125 HB2 0.02 0.08 0.10 -0.04 3.06 3.22 1t1dA1 TYR 125 HB3 0.05 0.18 -0.05 -0.04 2.98 3.12 1t1dA1 TYR 125 HD2 0.10 0.21 0.12 -0.04 7.15 7.54 1t1dA1 TYR 125 HE2 0.05 0.05 -0.01 -0.04 6.85 6.90 1t1dA1 GLN 126 H 0.05 0.40 0.01 -0.55 8.47 8.38 1t1dA1 GLN 126 HA -0.00 0.02 0.41 -0.75 4.36 4.04 1t1dA1 GLN 126 HB2 -0.02 0.03 0.15 -0.04 2.15 2.26 1t1dA1 GLN 126 HB3 0.03 -0.04 0.05 -0.04 2.02 2.02 1t1dA1 GLN 126 HG2 0.06 -0.06 0.04 -0.04 2.40 2.40 1t1dA1 GLN 126 HG3 0.09 0.11 0.03 -0.04 2.39 2.57 1t1dA1 GLN 126 HE21 0.14 -0.01 0.01 -0.04 6.97 7.07 1t1dA1 GLN 126 HE22 0.10 -0.04 0.04 -0.04 7.69 7.75 1t1dA1 SER 127 H -0.39 0.57 -0.23 -0.55 8.46 7.87 1t1dA1 SER 127 HA -0.24 0.09 0.56 -0.75 4.49 4.14 1t1dA1 SER 127 HB2 -0.34 -0.06 0.12 -0.04 3.95 3.63 1t1dA1 SER 127 HB3 -1.34 -0.01 0.07 -0.04 3.93 2.61 1t1dA1 GLY 128 H -0.13 0.38 -0.51 -0.55 8.43 7.63 1t1dA1 GLY 128 HA2 -0.03 0.08 0.27 -0.51 4.01 3.81 1t1dA1 GLY 128 HA3 -0.07 0.02 0.31 -0.51 4.01 3.76 1t1dA1 GLY 129 H -0.47 0.56 -0.00 -0.55 8.43 7.97 1t1dA1 GLY 129 HA2 -1.45 -0.03 0.24 -0.51 4.01 2.26 1t1dA1 GLY 129 HA3 -0.34 0.18 0.93 -0.51 4.01 4.27 1t1dA1 ARG 130 H -0.25 0.15 -0.14 -0.55 8.46 7.67 1t1dA1 ARG 130 HA 0.02 0.05 0.47 -0.75 4.34 4.12 1t1dA1 ARG 130 HB2 -0.01 0.04 0.01 -0.04 1.90 1.90 1t1dA1 ARG 130 HB3 -0.11 -0.01 0.07 -0.04 1.80 1.72 1t1dA1 ARG 130 HG2 0.22 -0.05 -0.40 -0.04 1.67 1.40 1t1dA1 ARG 130 HG3 0.10 0.02 -0.12 -0.04 1.67 1.63 1t1dA1 ARG 130 HD2 0.46 -0.01 -0.07 -0.04 3.22 3.56 1t1dA1 ARG 130 HD3 0.20 -0.03 -0.10 -0.04 3.22 3.24 1t1dA1 LEU 131 H 0.15 0.22 0.18 -0.55 8.37 8.37 1t1dA1 LEU 131 HA 0.26 0.14 0.82 -0.75 4.35 4.81 1t1dA1 LEU 131 HB2 0.27 0.06 -0.05 -0.04 1.64 1.88 1t1dA1 LEU 131 HB3 0.17 -0.00 0.13 -0.04 1.64 1.90 1t1dA1 LEU 131 HG 0.21 -0.03 -0.25 -0.04 1.64 1.53 1t1dA1 LEU 131 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.77 1t1dA1 LEU 131 HD23 -0.14 -0.00 -0.13 -0.04 0.89 0.57 1t1dA1 ARG 132 H 0.18 0.26 0.04 -0.55 8.46 8.39 1t1dA1 ARG 132 HA 0.10 0.17 0.76 -0.75 4.34 4.62 1t1dA1 ARG 132 HB2 0.05 -0.04 -0.05 -0.04 1.90 1.81 1t1dA1 ARG 132 HB3 0.01 0.04 -0.15 -0.04 1.80 1.66 1t1dA1 ARG 132 HG2 0.16 -0.07 -0.61 -0.04 1.67 1.11 1t1dA1 ARG 132 HG3 0.10 -0.01 -0.18 -0.04 1.67 1.53 1t1dA1 ARG 132 HD2 0.04 -0.02 -0.07 -0.04 3.22 3.13 1t1dA1 ARG 132 HD3 0.08 0.16 -0.03 -0.04 3.22 3.39 1t1dA1 ARG 133 H -0.01 0.18 0.03 -0.55 8.46 8.11 1t1dA1 ARG 133 HA -1.17 0.10 0.59 -0.75 4.34 3.09 1t1dA1 ARG 133 HB2 -0.19 -0.06 -0.01 -0.04 1.90 1.59 1t1dA1 ARG 133 HB3 -0.03 -0.00 0.08 -0.04 1.80 1.81 1t1dA1 ARG 133 HG2 -0.17 0.33 -0.31 -0.04 1.67 1.48 1t1dA1 ARG 133 HG3 -0.52 -0.11 -0.05 -0.04 1.67 0.94 1t1dA1 ARG 133 HD2 0.09 0.17 -0.27 -0.04 3.22 3.17 1t1dA1 ARG 133 HD3 0.30 -0.11 -0.11 -0.04 3.22 3.26 1t1dA1 PRO 134 HA -0.10 0.06 0.39 -0.51 4.44 4.29 1t1dA1 PRO 134 HB2 -0.06 -0.10 -0.03 -0.04 2.28 2.05 1t1dA1 PRO 134 HB3 -0.05 0.03 0.12 -0.04 2.02 2.07 1t1dA1 PRO 134 HG2 -0.06 0.11 0.08 -0.04 2.03 2.12 1t1dA1 PRO 134 HG3 -0.10 0.03 0.13 -0.04 2.03 2.06 1t1dA1 PRO 134 HD2 -0.65 0.03 0.18 -0.04 3.68 3.19 1t1dA1 PRO 134 HD3 -0.67 0.30 0.37 -0.04 3.65 3.61 1t1dA1 VAL 135 H -0.04 0.12 0.17 -0.55 8.24 7.93 1t1dA1 VAL 135 HA -0.03 0.27 0.54 -0.75 4.13 4.15 1t1dA1 VAL 135 HB -0.01 0.05 0.12 -0.04 2.12 2.23 1t1dA1 VAL 135 HG13 -0.02 0.02 0.07 -0.04 0.97 0.99 1t1dA1 VAL 135 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 1t1dA1 ASN 136 H -0.01 0.04 -0.12 -0.55 8.53 7.89 1t1dA1 ASN 136 HA 0.01 0.12 0.44 -0.75 4.76 4.57 1t1dA1 ASN 136 HB2 0.02 0.01 0.09 -0.04 2.88 2.96 1t1dA1 ASN 136 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 1t1dA1 ASN 136 HD21 0.02 0.04 -0.02 -0.04 7.03 7.03 1t1dA1 ASN 136 HD22 0.03 -0.01 -0.11 -0.04 7.74 7.61 1t1dA1 VAL 137 H -0.01 0.29 -0.87 -0.55 8.24 7.10 1t1dA1 VAL 137 HA 0.05 0.16 0.85 -0.75 4.13 4.43 1t1dA1 VAL 137 HB -0.03 0.14 -0.04 -0.04 2.12 2.16 1t1dA1 VAL 137 HG13 0.18 -0.00 -0.21 -0.04 0.97 0.90 1t1dA1 VAL 137 HG23 0.05 -0.03 -0.36 -0.04 0.95 0.57 1t1dA1 PRO 138 HA 0.05 0.18 0.42 -0.51 4.44 4.58 1t1dA1 PRO 138 HB2 0.05 -0.19 0.01 -0.04 2.28 2.11 1t1dA1 PRO 138 HB3 0.03 0.11 0.11 -0.04 2.02 2.24 1t1dA1 PRO 138 HG2 0.04 -0.03 0.09 -0.04 2.03 2.09 1t1dA1 PRO 138 HG3 0.03 0.13 0.07 -0.04 2.03 2.22 1t1dA1 PRO 138 HD2 0.06 0.02 0.20 -0.04 3.68 3.92 1t1dA1 PRO 138 HD3 0.04 0.33 0.14 -0.04 3.65 4.12 1t1dA1 LEU 139 H 0.06 0.21 0.18 -0.55 8.37 8.28 1t1dA1 LEU 139 HA 0.23 0.13 0.33 -0.75 4.35 4.29 1t1dA1 LEU 139 HB2 0.04 0.06 0.18 -0.04 1.64 1.88 1t1dA1 LEU 139 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.59 1t1dA1 LEU 139 HG 0.14 0.06 0.04 -0.04 1.64 1.83 1t1dA1 LEU 139 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 1t1dA1 LEU 139 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.61 1t1dA1 ASP 140 H 0.04 0.10 -0.10 -0.55 8.40 7.89 1t1dA1 ASP 140 HA 0.04 0.13 0.54 -0.75 4.63 4.58 1t1dA1 ASP 140 HB2 0.01 0.05 0.01 -0.04 2.71 2.74 1t1dA1 ASP 140 HB3 -0.02 0.05 0.08 -0.04 2.70 2.77 1t1dA1 VAL 141 H 0.07 0.09 -0.25 -0.55 8.24 7.61 1t1dA1 VAL 141 HA 0.04 0.05 0.37 -0.75 4.13 3.84 1t1dA1 VAL 141 HB 0.10 0.14 0.09 -0.04 2.12 2.41 1t1dA1 VAL 141 HG13 0.08 -0.00 -0.12 -0.04 0.97 0.89 1t1dA1 VAL 141 HG23 0.04 -0.00 0.03 -0.04 0.95 0.98 1t1dA1 PHE 142 H 0.26 0.66 -0.17 -0.55 8.34 8.54 1t1dA1 PHE 142 HA 0.02 -0.03 0.36 -0.75 4.62 4.21 1t1dA1 PHE 142 HB2 0.08 0.06 -0.06 -0.04 3.15 3.18 1t1dA1 PHE 142 HB3 0.17 0.09 -0.01 -0.04 3.06 3.26 1t1dA1 PHE 142 HD2 -0.02 -0.02 -0.10 -0.04 7.28 7.11 1t1dA1 PHE 142 HE2 -0.11 0.06 -0.11 -0.04 7.38 7.17 1t1dA1 PHE 142 HZ -0.09 0.02 -0.20 -0.04 7.32 7.01 1t1dA1 SER 143 H 0.21 0.57 -0.21 -0.55 8.46 8.48 1t1dA1 SER 143 HA -0.01 -0.01 0.33 -0.75 4.49 4.04 1t1dA1 SER 143 HB2 0.13 0.08 0.17 -0.04 3.95 4.28 1t1dA1 SER 143 HB3 0.29 -0.06 0.01 -0.04 3.93 4.14 1t1dA1 GLU 144 H -0.00 0.52 -0.20 -0.55 8.60 8.37 1t1dA1 GLU 144 HA -0.06 0.02 0.44 -0.75 4.29 3.94 1t1dA1 GLU 144 HB2 -0.03 0.12 0.17 -0.04 2.09 2.31 1t1dA1 GLU 144 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.88 1t1dA1 GLU 144 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1t1dA1 GLU 144 HG3 0.00 0.04 0.05 -0.04 2.34 2.40 1t1dA1 GLU 145 H -0.13 0.45 -0.20 -0.55 8.60 8.16 1t1dA1 GLU 145 HA -0.09 0.03 0.45 -0.75 4.29 3.92 1t1dA1 GLU 145 HB2 -0.27 0.12 0.11 -0.04 2.09 2.00 1t1dA1 GLU 145 HB3 0.09 -0.04 -0.03 -0.04 1.99 1.97 1t1dA1 GLU 145 HG2 -0.02 0.27 0.05 -0.04 2.34 2.60 1t1dA1 GLU 145 HG3 0.07 -0.09 -0.05 -0.04 2.34 2.23 1t1dA1 ILE 146 H -0.50 0.62 -0.08 -0.55 8.25 7.75 1t1dA1 ILE 146 HA -0.34 0.01 0.32 -0.75 4.18 3.42 1t1dA1 ILE 146 HB -0.51 -0.07 -0.01 -0.04 1.89 1.26 1t1dA1 ILE 146 HG12 -0.49 0.18 0.17 -0.04 1.49 1.31 1t1dA1 ILE 146 HG13 -0.67 -0.01 -0.04 -0.04 1.21 0.45 1t1dA1 ILE 146 HG23 -0.95 0.03 -0.07 -0.04 0.93 -0.10 1t1dA1 ILE 146 HD13 -0.57 -0.02 -0.11 -0.04 0.88 0.14 1t1dA1 LYS 147 H -0.34 0.49 -0.27 -0.55 8.42 7.74 1t1dA1 LYS 147 HA -0.40 -0.04 0.38 -0.75 4.32 3.50 1t1dA1 LYS 147 HB2 -0.20 0.14 0.17 -0.04 1.87 1.94 1t1dA1 LYS 147 HB3 -0.17 -0.02 -0.01 -0.04 1.79 1.56 1t1dA1 LYS 147 HG2 -0.36 -0.05 0.01 -0.04 1.46 1.02 1t1dA1 LYS 147 HG3 -0.82 -0.01 0.01 -0.04 1.46 0.59 1t1dA1 LYS 147 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1t1dA1 LYS 147 HD3 -0.05 0.04 -0.07 -0.04 1.68 1.56 1t1dA1 LYS 147 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 1t1dA1 LYS 147 HE3 -0.05 0.03 -0.00 -0.04 2.99 2.93 1t1dA1 PHE 148 H -0.08 0.52 -0.10 -0.55 8.34 8.13 1t1dA1 PHE 148 HA -0.21 0.02 0.35 -0.75 4.62 4.02 1t1dA1 PHE 148 HB2 -0.26 -0.01 0.11 -0.04 3.15 2.96 1t1dA1 PHE 148 HB3 -0.48 0.05 0.18 -0.04 3.06 2.77 1t1dA1 PHE 148 HD2 -1.04 -0.00 -0.08 -0.04 7.28 6.12 1t1dA1 PHE 148 HE2 -0.41 -0.01 -0.07 -0.04 7.38 6.85 1t1dA1 PHE 148 HZ -0.21 0.03 -0.05 -0.04 7.32 7.04 1t1dA1 TYR 149 H -0.16 0.58 -0.16 -0.55 8.29 8.00 1t1dA1 TYR 149 HA -0.43 0.07 0.55 -0.75 4.56 4.00 1t1dA1 TYR 149 HB2 -0.24 0.06 0.03 -0.04 3.06 2.87 1t1dA1 TYR 149 HB3 -0.17 -0.09 0.09 -0.04 2.98 2.77 1t1dA1 TYR 149 HD2 -0.21 0.04 -0.07 -0.04 7.15 6.86 1t1dA1 TYR 149 HE2 -0.61 -0.02 -0.09 -0.04 6.85 6.08 1t1dA1 GLU 150 H -0.24 0.36 -0.66 -0.55 8.60 7.51 1t1dA1 GLU 150 HA -0.20 -0.00 0.35 -0.75 4.29 3.68 1t1dA1 GLU 150 HB2 -0.13 -0.13 -0.21 -0.04 2.09 1.58 1t1dA1 GLU 150 HB3 -0.11 -0.00 0.12 -0.04 1.99 1.95 1t1dA1 GLU 150 HG2 -0.16 0.01 0.04 -0.04 2.34 2.18 1t1dA1 GLU 150 HG3 -0.28 0.26 -0.15 -0.04 2.34 2.13 1t1dA1 LEU 151 H -0.29 0.35 0.01 -0.55 8.37 7.89 1t1dA1 LEU 151 HA -0.33 0.14 0.38 -0.75 4.35 3.78 1t1dA1 LEU 151 HB2 -0.49 -0.04 0.03 -0.04 1.64 1.10 1t1dA1 LEU 151 HB3 -0.97 -0.01 0.07 -0.04 1.64 0.69 1t1dA1 LEU 151 HG -0.39 0.03 -0.05 -0.04 1.64 1.19 1t1dA1 LEU 151 HD13 -0.90 -0.01 -0.05 -0.04 0.93 -0.07 1t1dA1 LEU 151 HD23 -0.48 0.03 -0.11 -0.04 0.89 0.29 1t1dA1 GLY 152 H -0.18 0.01 -0.33 -0.55 8.43 7.38 1t1dA1 GLY 152 HA2 -0.06 0.07 0.32 -0.51 4.01 3.84 1t1dA1 GLY 152 HA3 -0.06 0.23 0.83 -0.51 4.01 4.50 1t1dA1 GLU 153 H 0.00 0.23 0.15 -0.55 8.60 8.43 1t1dA1 GLU 153 HA 0.13 0.08 0.42 -0.75 4.29 4.17 1t1dA1 GLU 153 HB2 0.03 0.03 0.14 -0.04 2.09 2.25 1t1dA1 GLU 153 HB3 0.06 0.05 0.07 -0.04 1.99 2.13 1t1dA1 GLU 153 HG2 0.03 -0.03 0.06 -0.04 2.34 2.35 1t1dA1 GLU 153 HG3 0.04 0.06 0.04 -0.04 2.34 2.44 1t1dA1 ASN 154 H 0.02 0.12 -0.11 -0.55 8.53 8.01 1t1dA1 ASN 154 HA 0.03 0.08 0.34 -0.75 4.76 4.45 1t1dA1 ALA 155 H 0.01 0.15 -0.29 -0.55 8.40 7.72 1t1dA1 ALA 155 HA 0.07 0.09 0.45 -0.75 4.34 4.20 1t1dA1 ALA 155 HB3 -0.08 0.04 -0.03 -0.04 1.41 1.30 1t1dA1 PHE 156 H 0.13 0.51 -0.20 -0.55 8.34 8.23 1t1dA1 PHE 156 HA 0.03 -0.00 0.30 -0.75 4.62 4.19 1t1dA1 PHE 156 HB2 -0.05 0.08 0.02 -0.04 3.15 3.15 1t1dA1 PHE 156 HB3 0.01 0.04 0.03 -0.04 3.06 3.10 1t1dA1 PHE 156 HD2 0.03 -0.01 -0.04 -0.04 7.28 7.22 1t1dA1 PHE 156 HE2 0.13 -0.01 -0.03 -0.04 7.38 7.43 1t1dA1 PHE 156 HZ 0.12 -0.01 -0.04 -0.04 7.32 7.35 1t1dA1 GLU 157 H 0.09 0.61 -0.22 -0.55 8.60 8.52 1t1dA1 GLU 157 HA -0.08 0.00 0.42 -0.75 4.29 3.87 1t1dA1 GLU 157 HB2 0.01 0.15 0.18 -0.04 2.09 2.39 1t1dA1 GLU 157 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.90 1t1dA1 GLU 157 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1t1dA1 GLU 157 HG3 0.03 0.35 0.06 -0.04 2.34 2.74 1t1dA1 ARG 158 H 0.04 0.47 -0.05 -0.55 8.46 8.37 1t1dA1 ARG 158 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 1t1dA1 ARG 158 HB2 0.08 0.10 0.18 -0.04 1.90 2.22 1t1dA1 ARG 158 HB3 0.04 -0.03 0.09 -0.04 1.80 1.86 1t1dA1 ARG 158 HG2 0.02 -0.07 0.08 -0.04 1.67 1.65 1t1dA1 ARG 158 HG3 0.04 0.26 0.14 -0.04 1.67 2.06 1t1dA1 ARG 158 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 1t1dA1 ARG 158 HD3 0.02 -0.03 0.01 -0.04 3.22 3.17 1t1dA1 TYR 159 H 0.19 0.55 -0.15 -0.55 8.29 8.33 1t1dA1 TYR 159 HA 0.02 0.01 0.30 -0.75 4.56 4.15 1t1dA1 TYR 159 HB2 0.14 -0.01 0.01 -0.04 3.06 3.16 1t1dA1 TYR 159 HB3 0.13 0.11 0.09 -0.04 2.98 3.27 1t1dA1 TYR 159 HD2 0.23 0.04 -0.12 -0.04 7.15 7.25 1t1dA1 TYR 159 HE2 0.44 -0.04 -0.09 -0.04 6.85 7.12 1t1dA1 ARG 160 H -0.12 0.61 -0.15 -0.55 8.46 8.26 1t1dA1 ARG 160 HA -1.28 -0.09 0.36 -0.75 4.34 2.58 1t1dA1 ARG 160 HB2 -0.31 0.13 0.19 -0.04 1.90 1.87 1t1dA1 ARG 160 HB3 -0.53 -0.06 0.02 -0.04 1.80 1.19 1t1dA1 ARG 160 HG2 -0.32 -0.10 -0.02 -0.04 1.67 1.18 1t1dA1 ARG 160 HG3 -0.57 0.26 0.04 -0.04 1.67 1.36 1t1dA1 ARG 160 HD2 -0.09 -0.09 -0.01 -0.04 3.22 2.99 1t1dA1 ARG 160 HD3 -0.36 -0.05 -0.04 -0.04 3.22 2.73 1t1dA1 GLU 161 H -0.20 0.56 -0.09 -0.55 8.60 8.32 1t1dA1 GLU 161 HA -0.20 0.10 0.47 -0.75 4.29 3.90 1t1dA1 ASP 162 H -0.13 0.58 -0.01 -0.55 8.40 8.28 1t1dA1 ASP 162 HA -0.08 -0.05 0.28 -0.75 4.63 4.03 1t1dA1 ASP 162 HB2 -0.08 0.10 0.11 -0.04 2.71 2.81 1t1dA1 ASP 162 HB3 -0.03 -0.09 0.06 -0.04 2.70 2.59 1t1dA1 GLU 163 H -0.42 0.38 -0.41 -0.55 8.60 7.61 1t1dA1 GLU 163 HA -0.08 0.17 1.03 -0.75 4.29 4.65 1t1dA1 GLU 163 HB2 -0.16 -0.00 -0.06 -0.04 2.09 1.82 1t1dA1 GLU 163 HB3 0.10 -0.12 0.11 -0.04 1.99 2.04 1t1dA1 GLU 163 HG2 -0.34 0.07 -0.17 -0.04 2.34 1.85 1t1dA1 GLU 163 HG3 -0.75 -0.07 -0.08 -0.04 2.34 1.39 1t1dA1 GLY 164 H -0.29 0.62 -0.01 -0.55 8.43 8.20 1t1dA1 GLY 164 HA2 -0.08 0.01 0.34 -0.51 4.01 3.77 1t1dA1 GLY 164 HA3 0.02 0.03 0.89 -0.51 4.01 4.44 1t1dA1 PHE 165 H 0.28 0.09 -0.01 -0.55 8.34 8.16 1t1dA1 PHE 165 HA -0.06 0.02 0.12 -0.75 4.62 3.94 1t1dA1 PHE 165 HB2 -0.06 -0.01 0.04 -0.04 3.15 3.08 1t1dA1 PHE 165 HB3 -0.05 -0.01 0.06 -0.04 3.06 3.01 1t1dA1 PHE 165 HD2 -0.11 0.01 -0.11 -0.04 7.28 7.03 1t1dA1 PHE 165 HE2 -0.19 0.00 -0.09 -0.04 7.38 7.06 1t1dA1 PHE 165 HZ -0.45 -0.01 -0.14 -0.04 7.32 6.67