============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 21 0.840 9.052 1.827 22.244 -99.200 -91.000 PHE 27 1.000 2.890 -6.660 4.846 -99.200 -91.000 PHE 30 1.000 2.056 -3.336 16.373 -99.200 -91.000 PHE 54 1.000 4.184 -10.865 2.073 -99.200 -91.000 TYR 62 0.840 8.955 0.241 1.953 -99.200 -91.000 PHE 68 1.000 11.915 3.105 4.880 -99.200 -91.000 PHE 72 1.000 22.378 -6.692 11.816 -99.200 -91.000 PHE 80 1.000 26.351 -7.210 9.038 -99.200 -91.000 TRP 87 1.040 16.093 -6.531 4.052 -99.200 -91.000 TRP6 87 1.020 13.813 -6.540 3.417 -99.200 -91.000 HIS 94 0.900 9.890 0.689 -3.556 -99.200 -91.000 TYR 144 0.840 24.642 -2.386 15.209 -99.200 -91.000 PHE 159 1.000 10.904 0.985 18.611 -99.200 -91.000 TYR 169 0.840 12.927 12.443 5.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q3hA1 GLY 49 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 2q3hA1 GLY 49 HA3 0.01 -0.10 0.13 -0.51 4.01 3.54 2q3hA1 VAL 50 H 0.02 0.61 0.33 -0.55 8.24 8.64 2q3hA1 VAL 50 HA 0.02 0.19 0.61 -0.75 4.13 4.21 2q3hA1 VAL 50 HB 0.03 -0.05 0.12 -0.04 2.12 2.18 2q3hA1 VAL 50 HG13 0.03 -0.02 -0.27 -0.04 0.97 0.67 2q3hA1 VAL 50 HG23 0.03 0.03 -0.16 -0.04 0.95 0.81 2q3hA1 LYS 51 H 0.01 0.25 0.25 -0.55 8.42 8.38 2q3hA1 LYS 51 HA 0.00 0.13 1.00 -0.75 4.32 4.69 2q3hA1 LYS 51 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 2q3hA1 LYS 51 HB3 -0.01 0.02 0.33 -0.04 1.79 2.08 2q3hA1 LYS 51 HG2 -0.06 -0.07 -0.28 -0.04 1.46 1.00 2q3hA1 LYS 51 HG3 -0.00 -0.06 -0.04 -0.04 1.46 1.31 2q3hA1 LYS 51 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.53 2q3hA1 LYS 51 HD3 -0.00 0.13 -0.40 -0.04 1.68 1.37 2q3hA1 LYS 51 HE2 -0.00 -0.05 -0.18 -0.04 2.99 2.72 2q3hA1 LYS 51 HE3 0.02 -0.16 -0.11 -0.04 2.99 2.70 2q3hA1 CYS 52 H -0.01 0.73 0.38 -0.55 8.50 9.05 2q3hA1 CYS 52 HA -0.12 0.39 1.08 -0.75 4.58 5.17 2q3hA1 CYS 52 HB2 0.02 -0.00 -0.12 -0.04 2.97 2.83 2q3hA1 CYS 52 HB3 0.04 0.04 0.16 -0.04 2.97 3.17 2q3hA1 VAL 53 H -0.33 0.62 0.38 -0.55 8.24 8.36 2q3hA1 VAL 53 HA -0.04 0.15 1.13 -0.75 4.13 4.61 2q3hA1 VAL 53 HB -0.68 0.01 0.08 -0.04 2.12 1.49 2q3hA1 VAL 53 HG13 0.13 -0.02 -0.22 -0.04 0.97 0.82 2q3hA1 VAL 53 HG23 -0.12 0.01 -0.18 -0.04 0.95 0.62 2q3hA1 LEU 54 H 0.00 0.60 0.35 -0.55 8.37 8.77 2q3hA1 LEU 54 HA -0.05 0.24 1.00 -0.75 4.35 4.79 2q3hA1 LEU 54 HB2 -0.03 -0.08 0.21 -0.04 1.64 1.70 2q3hA1 LEU 54 HB3 -0.08 -0.06 0.04 -0.04 1.64 1.51 2q3hA1 LEU 54 HG -0.01 0.04 -0.10 -0.04 1.64 1.53 2q3hA1 LEU 54 HD13 0.05 0.00 -0.14 -0.04 0.93 0.80 2q3hA1 LEU 54 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 2q3hA1 VAL 55 H -0.13 0.69 0.43 -0.55 8.24 8.68 2q3hA1 VAL 55 HA -0.29 0.12 0.79 -0.75 4.13 3.99 2q3hA1 VAL 55 HB -0.61 -0.06 0.05 -0.04 2.12 1.46 2q3hA1 VAL 55 HG13 0.18 0.01 -0.32 -0.04 0.97 0.80 2q3hA1 VAL 55 HG23 -0.12 0.02 -0.12 -0.04 0.95 0.69 2q3hA1 GLY 56 H -1.32 0.22 0.14 -0.55 8.43 6.91 2q3hA1 GLY 56 HA2 -1.89 0.06 0.36 -0.51 4.01 2.03 2q3hA1 GLY 56 HA3 -0.55 0.26 0.83 -0.51 4.01 4.04 2q3hA1 ASP 57 H 0.11 0.20 0.18 -0.55 8.40 8.33 2q3hA1 ASP 57 HA 0.42 0.09 0.34 -0.75 4.63 4.73 2q3hA1 ASP 57 HB2 0.17 -0.08 0.10 -0.04 2.71 2.85 2q3hA1 ASP 57 HB3 0.18 0.10 0.04 -0.04 2.70 2.97 2q3hA1 GLY 58 H 0.17 0.13 0.10 -0.55 8.43 8.28 2q3hA1 GLY 58 HA2 0.03 -0.02 0.56 -0.51 4.01 4.07 2q3hA1 GLY 58 HA3 0.08 0.06 0.37 -0.51 4.01 4.01 2q3hA1 ALA 59 H 0.01 0.09 0.21 -0.55 8.40 8.17 2q3hA1 ALA 59 HA 0.01 -0.01 0.34 -0.75 4.34 3.92 2q3hA1 ALA 59 HB3 0.03 0.09 -0.06 -0.04 1.41 1.43 2q3hA1 VAL 60 H 0.00 0.37 -0.33 -0.55 8.24 7.73 2q3hA1 VAL 60 HA 0.01 0.13 0.58 -0.75 4.13 4.10 2q3hA1 VAL 60 HB -0.02 -0.09 -0.20 -0.04 2.12 1.76 2q3hA1 VAL 60 HG13 0.07 0.06 -0.08 -0.04 0.97 0.98 2q3hA1 VAL 60 HG23 -0.07 0.09 -0.28 -0.04 0.95 0.65 2q3hA1 GLY 61 H -0.04 -0.05 -0.14 -0.55 8.43 7.65 2q3hA1 GLY 61 HA2 -0.03 0.02 0.14 -0.51 4.01 3.62 2q3hA1 GLY 61 HA3 -0.05 0.19 0.74 -0.51 4.01 4.38 2q3hA1 LYS 62 H -0.06 0.05 0.03 -0.55 8.42 7.88 2q3hA1 LYS 62 HA -0.07 0.15 0.29 -0.75 4.32 3.94 2q3hA1 LYS 62 HB2 -0.09 -0.02 0.08 -0.04 1.87 1.81 2q3hA1 LYS 62 HB3 -0.08 0.11 -0.04 -0.04 1.79 1.74 2q3hA1 LYS 62 HG2 -0.13 0.08 -0.16 -0.04 1.46 1.21 2q3hA1 LYS 62 HG3 -0.11 -0.18 -0.08 -0.04 1.46 1.05 2q3hA1 LYS 62 HD2 -0.17 0.09 -0.33 -0.04 1.69 1.23 2q3hA1 LYS 62 HD3 -0.27 0.03 -0.55 -0.04 1.68 0.84 2q3hA1 LYS 62 HE2 -0.13 0.01 0.06 -0.04 2.99 2.88 2q3hA1 LYS 62 HE3 -0.19 0.09 -0.03 -0.04 2.99 2.82 2q3hA1 THR 63 H -0.05 0.05 -0.06 -0.55 8.28 7.67 2q3hA1 THR 63 HA -0.06 0.16 0.31 -0.75 4.39 4.04 2q3hA1 THR 63 HB -0.02 -0.09 0.05 -0.04 4.32 4.22 2q3hA1 THR 63 HG23 0.05 0.03 -0.11 -0.04 1.22 1.15 2q3hA1 SER 64 H -0.04 -0.02 -0.31 -0.55 8.46 7.56 2q3hA1 SER 64 HA -0.04 0.10 0.35 -0.75 4.49 4.15 2q3hA1 SER 64 HB2 -0.03 0.06 0.01 -0.04 3.95 3.95 2q3hA1 SER 64 HB3 -0.02 0.00 -0.04 -0.04 3.93 3.82 2q3hA1 LEU 65 H -0.04 0.42 -0.36 -0.55 8.37 7.84 2q3hA1 LEU 65 HA 0.02 -0.06 0.38 -0.75 4.35 3.94 2q3hA1 LEU 65 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 2q3hA1 LEU 65 HB3 0.02 0.17 0.10 -0.04 1.64 1.89 2q3hA1 LEU 65 HG 0.06 0.05 -0.16 -0.04 1.64 1.55 2q3hA1 LEU 65 HD13 -0.07 -0.03 -0.11 -0.04 0.93 0.68 2q3hA1 LEU 65 HD23 -0.16 -0.00 -0.14 -0.04 0.89 0.55 2q3hA1 VAL 66 H -0.09 0.36 -0.17 -0.55 8.24 7.79 2q3hA1 VAL 66 HA -0.18 0.07 0.21 -0.75 4.13 3.48 2q3hA1 VAL 66 HB -0.19 0.00 -0.03 -0.04 2.12 1.86 2q3hA1 VAL 66 HG13 -0.42 0.03 0.05 -0.04 0.97 0.58 2q3hA1 VAL 66 HG23 -0.89 0.01 -0.22 -0.04 0.95 -0.19 2q3hA1 VAL 67 H -0.23 0.59 -0.07 -0.55 8.24 7.98 2q3hA1 VAL 67 HA -0.21 0.09 0.31 -0.75 4.13 3.56 2q3hA1 VAL 67 HB -0.06 -0.04 -0.01 -0.04 2.12 1.97 2q3hA1 VAL 67 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.81 2q3hA1 VAL 67 HG23 -0.05 0.03 -0.21 -0.04 0.95 0.69 2q3hA1 SER 68 H -0.04 0.58 -0.18 -0.55 8.46 8.28 2q3hA1 SER 68 HA -0.02 0.01 0.41 -0.75 4.49 4.14 2q3hA1 SER 68 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.01 2q3hA1 SER 68 HB3 0.03 0.02 0.18 -0.04 3.93 4.11 2q3hA1 TYR 69 H 0.06 0.36 -0.34 -0.55 8.29 7.82 2q3hA1 TYR 69 HA -0.06 -0.01 0.31 -0.75 4.56 4.05 2q3hA1 TYR 69 HB2 -0.01 -0.05 0.04 -0.04 3.06 3.01 2q3hA1 TYR 69 HB3 -0.37 0.11 0.09 -0.04 2.98 2.77 2q3hA1 TYR 69 HD2 -0.37 -0.03 -0.15 -0.04 7.15 6.56 2q3hA1 TYR 69 HE2 -0.19 -0.03 -0.08 -0.04 6.85 6.51 2q3hA1 THR 70 H -0.13 0.44 -0.16 -0.55 8.28 7.88 2q3hA1 THR 70 HA -0.33 0.13 0.59 -0.75 4.39 4.03 2q3hA1 THR 70 HB -0.07 -0.02 0.13 -0.04 4.32 4.32 2q3hA1 THR 70 HG23 -0.14 -0.02 -0.09 -0.04 1.22 0.93 2q3hA1 THR 71 H -0.09 0.25 -0.53 -0.55 8.28 7.36 2q3hA1 THR 71 HA -0.06 0.19 0.72 -0.75 4.39 4.49 2q3hA1 THR 71 HB -0.02 -0.07 0.08 -0.04 4.32 4.26 2q3hA1 THR 71 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.07 2q3hA1 PRO 80 HA 0.04 -0.12 0.18 -0.51 4.44 4.03 2q3hA1 PRO 80 HB2 0.02 -0.01 0.10 -0.04 2.28 2.35 2q3hA1 PRO 80 HB3 0.03 -0.03 0.03 -0.04 2.02 2.00 2q3hA1 PRO 80 HG2 0.02 0.00 0.04 -0.04 2.03 2.05 2q3hA1 PRO 80 HG3 0.02 0.00 0.02 -0.04 2.03 2.03 2q3hA1 PRO 80 HD2 0.01 0.02 0.00 -0.04 3.68 3.67 2q3hA1 PRO 80 HD3 0.03 -0.00 0.02 -0.04 3.65 3.66 2q3hA1 THR 81 H 0.03 0.22 0.08 -0.55 8.28 8.07 2q3hA1 THR 81 HA 0.03 0.12 0.66 -0.75 4.39 4.46 2q3hA1 THR 81 HB 0.02 0.15 -0.48 -0.04 4.32 3.98 2q3hA1 THR 81 HG23 0.02 0.01 -0.28 -0.04 1.22 0.93 2q3hA1 ALA 82 H 0.06 0.15 0.10 -0.55 8.40 8.17 2q3hA1 ALA 82 HA -0.08 0.04 0.36 -0.75 4.34 3.91 2q3hA1 ALA 82 HB3 0.08 -0.01 0.10 -0.04 1.41 1.55 2q3hA1 PHE 83 H 0.22 0.14 0.12 -0.55 8.34 8.27 2q3hA1 PHE 83 HA -0.04 0.30 0.91 -0.75 4.62 5.03 2q3hA1 PHE 83 HB2 -0.05 -0.04 0.12 -0.04 3.15 3.14 2q3hA1 PHE 83 HB3 -0.04 0.11 0.04 -0.04 3.06 3.13 2q3hA1 PHE 83 HD2 -0.11 0.05 0.01 -0.04 7.28 7.19 2q3hA1 PHE 83 HE2 -0.64 0.05 0.03 -0.04 7.38 6.78 2q3hA1 PHE 83 HZ -0.39 -0.03 0.08 -0.04 7.32 6.93 2q3hA1 ASP 84 H 0.09 0.43 0.23 -0.55 8.40 8.60 2q3hA1 ASP 84 HA -0.04 0.12 0.53 -0.75 4.63 4.49 2q3hA1 ASP 84 HB2 -0.00 -0.05 -0.41 -0.04 2.71 2.20 2q3hA1 ASP 84 HB3 -0.09 -0.03 -0.13 -0.04 2.70 2.40 2q3hA1 ASN 85 H -0.21 0.20 0.18 -0.55 8.53 8.15 2q3hA1 ASN 85 HA 0.04 0.29 1.13 -0.75 4.76 5.47 2q3hA1 ASN 85 HB2 -0.09 -0.04 0.11 -0.04 2.88 2.82 2q3hA1 ASN 85 HB3 -0.03 0.08 -0.02 -0.04 2.79 2.78 2q3hA1 ASN 85 HD21 0.01 0.03 -0.07 -0.04 7.03 6.96 2q3hA1 ASN 85 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.64 2q3hA1 PHE 86 H 0.23 0.74 0.44 -0.55 8.34 9.19 2q3hA1 PHE 86 HA -0.02 0.18 0.89 -0.75 4.62 4.92 2q3hA1 PHE 86 HB2 -0.03 -0.06 0.01 -0.04 3.15 3.03 2q3hA1 PHE 86 HB3 -0.04 0.07 0.03 -0.04 3.06 3.08 2q3hA1 PHE 86 HD2 -0.02 0.09 -0.13 -0.04 7.28 7.18 2q3hA1 PHE 86 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.13 2q3hA1 PHE 86 HZ -0.01 -0.05 -0.16 -0.04 7.32 7.06 2q3hA1 SER 87 H 0.09 0.29 0.21 -0.55 8.46 8.52 2q3hA1 SER 87 HA 0.05 0.34 1.08 -0.75 4.49 5.20 2q3hA1 SER 87 HB2 0.02 -0.01 -0.08 -0.04 3.95 3.84 2q3hA1 SER 87 HB3 0.01 -0.04 0.08 -0.04 3.93 3.95 2q3hA1 ALA 88 H 0.01 0.70 0.37 -0.55 8.40 8.93 2q3hA1 ALA 88 HA -0.03 0.12 0.73 -0.75 4.34 4.41 2q3hA1 ALA 88 HB3 -0.07 0.02 -0.03 -0.04 1.41 1.29 2q3hA1 VAL 89 H -0.03 0.17 0.16 -0.55 8.24 8.00 2q3hA1 VAL 89 HA -0.00 0.30 0.94 -0.75 4.13 4.61 2q3hA1 VAL 89 HB -0.02 -0.01 0.11 -0.04 2.12 2.16 2q3hA1 VAL 89 HG13 -0.00 -0.00 -0.22 -0.04 0.97 0.70 2q3hA1 VAL 89 HG23 -0.01 -0.00 -0.08 -0.04 0.95 0.82 2q3hA1 VAL 90 H 0.01 0.63 0.31 -0.55 8.24 8.64 2q3hA1 VAL 90 HA -0.00 0.14 0.78 -0.75 4.13 4.30 2q3hA1 VAL 90 HB 0.06 0.03 -0.01 -0.04 2.12 2.17 2q3hA1 VAL 90 HG13 0.14 0.01 -0.20 -0.04 0.97 0.87 2q3hA1 VAL 90 HG23 0.08 0.03 -0.26 -0.04 0.95 0.76 2q3hA1 SER 91 H 0.01 0.16 0.10 -0.55 8.46 8.19 2q3hA1 SER 91 HA 0.01 0.24 0.53 -0.75 4.49 4.51 2q3hA1 SER 91 HB2 0.00 0.03 -0.02 -0.04 3.95 3.93 2q3hA1 SER 91 HB3 0.01 -0.03 0.12 -0.04 3.93 3.99 2q3hA1 VAL 92 H 0.02 0.80 0.23 -0.55 8.24 8.75 2q3hA1 VAL 92 HA 0.03 0.06 0.84 -0.75 4.13 4.31 2q3hA1 VAL 92 HB 0.03 0.11 0.07 -0.04 2.12 2.28 2q3hA1 VAL 92 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.86 2q3hA1 VAL 92 HG23 0.05 -0.00 -0.26 -0.04 0.95 0.70 2q3hA1 ASP 93 H 0.02 0.15 0.09 -0.55 8.40 8.11 2q3hA1 ASP 93 HA 0.01 0.01 0.29 -0.75 4.63 4.18 2q3hA1 ASP 93 HB2 0.01 0.15 -0.24 -0.04 2.71 2.60 2q3hA1 ASP 93 HB3 0.01 0.03 0.15 -0.04 2.70 2.85 2q3hA1 GLY 94 H 0.01 -0.02 -0.55 -0.55 8.43 7.33 2q3hA1 GLY 94 HA2 0.01 -0.05 0.19 -0.51 4.01 3.65 2q3hA1 GLY 94 HA3 0.01 0.14 0.40 -0.51 4.01 4.05 2q3hA1 ARG 95 H 0.01 0.48 -0.23 -0.55 8.46 8.17 2q3hA1 ARG 95 HA 0.01 0.18 0.80 -0.75 4.34 4.57 2q3hA1 ARG 95 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 2q3hA1 ARG 95 HB3 0.01 0.02 -0.05 -0.04 1.80 1.74 2q3hA1 ARG 95 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 2q3hA1 ARG 95 HG3 0.01 0.07 -0.11 -0.04 1.67 1.60 2q3hA1 ARG 95 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 2q3hA1 ARG 95 HD3 0.01 0.14 -0.30 -0.04 3.22 3.03 2q3hA1 PRO 96 HA 0.01 0.21 0.53 -0.51 4.44 4.68 2q3hA1 PRO 96 HB2 0.00 0.01 -0.14 -0.04 2.28 2.11 2q3hA1 PRO 96 HB3 -0.00 -0.02 -0.06 -0.04 2.02 1.91 2q3hA1 PRO 96 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 2q3hA1 PRO 96 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 2q3hA1 PRO 96 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 2q3hA1 PRO 96 HD3 0.00 0.13 0.16 -0.04 3.65 3.89 2q3hA1 VAL 97 H 0.02 0.46 0.36 -0.55 8.24 8.53 2q3hA1 VAL 97 HA 0.01 0.18 0.88 -0.75 4.13 4.45 2q3hA1 VAL 97 HB 0.03 -0.07 0.06 -0.04 2.12 2.10 2q3hA1 VAL 97 HG13 0.02 0.04 -0.11 -0.04 0.97 0.88 2q3hA1 VAL 97 HG23 0.02 0.03 -0.21 -0.04 0.95 0.75 2q3hA1 ARG 98 H 0.01 0.24 0.17 -0.55 8.46 8.32 2q3hA1 ARG 98 HA 0.01 0.15 0.89 -0.75 4.34 4.64 2q3hA1 ARG 98 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 2q3hA1 ARG 98 HB3 0.01 0.02 0.10 -0.04 1.80 1.89 2q3hA1 ARG 98 HG2 0.01 0.04 -0.19 -0.04 1.67 1.49 2q3hA1 ARG 98 HG3 0.00 -0.03 -0.08 -0.04 1.67 1.52 2q3hA1 ARG 98 HD2 0.01 0.02 -0.09 -0.04 3.22 3.12 2q3hA1 ARG 98 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.06 2q3hA1 LEU 99 H 0.02 0.75 0.42 -0.55 8.37 9.01 2q3hA1 LEU 99 HA 0.03 0.23 0.95 -0.75 4.35 4.80 2q3hA1 LEU 99 HB2 0.05 0.00 -0.08 -0.04 1.64 1.57 2q3hA1 LEU 99 HB3 0.04 -0.02 0.15 -0.04 1.64 1.77 2q3hA1 LEU 99 HG 0.03 -0.02 -0.32 -0.04 1.64 1.29 2q3hA1 LEU 99 HD13 0.06 0.04 -0.08 -0.04 0.93 0.91 2q3hA1 LEU 99 HD23 0.08 -0.02 -0.13 -0.04 0.89 0.78 2q3hA1 GLN 100 H 0.02 0.76 0.35 -0.55 8.47 9.06 2q3hA1 GLN 100 HA 0.04 0.20 1.05 -0.75 4.36 4.89 2q3hA1 GLN 100 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 2q3hA1 GLN 100 HB3 0.02 0.04 0.18 -0.04 2.02 2.21 2q3hA1 GLN 100 HG2 0.04 -0.05 -0.35 -0.04 2.40 1.99 2q3hA1 GLN 100 HG3 0.03 0.01 -0.01 -0.04 2.39 2.38 2q3hA1 GLN 100 HE21 0.02 0.05 -0.07 -0.04 6.97 6.93 2q3hA1 GLN 100 HE22 0.03 -0.07 -0.12 -0.04 7.69 7.49 2q3hA1 LEU 101 H 0.10 0.83 0.32 -0.55 8.37 9.07 2q3hA1 LEU 101 HA 0.06 0.33 1.02 -0.75 4.35 5.00 2q3hA1 LEU 101 HB2 0.12 -0.08 0.08 -0.04 1.64 1.72 2q3hA1 LEU 101 HB3 0.05 -0.05 -0.04 -0.04 1.64 1.56 2q3hA1 LEU 101 HG 0.01 0.01 -0.43 -0.04 1.64 1.18 2q3hA1 LEU 101 HD13 -0.27 -0.02 -0.15 -0.04 0.93 0.45 2q3hA1 LEU 101 HD23 0.11 0.03 -0.10 -0.04 0.89 0.88 2q3hA1 CYS 102 H 0.05 0.72 0.38 -0.55 8.50 9.10 2q3hA1 CYS 102 HA 0.12 0.00 1.03 -0.75 4.58 4.98 2q3hA1 CYS 102 HB2 0.06 0.00 0.19 -0.04 2.97 3.18 2q3hA1 CYS 102 HB3 0.11 0.00 0.02 -0.04 2.97 3.06 2q3hA1 ASP 103 H 0.16 0.75 0.34 -0.55 8.40 9.10 2q3hA1 ASP 103 HA 0.02 0.05 0.72 -0.75 4.63 4.67 2q3hA1 ASP 103 HB2 0.21 0.00 -0.01 -0.04 2.71 2.86 2q3hA1 ASP 103 HB3 0.17 -0.02 0.20 -0.04 2.70 3.01 2q3hA1 THR 104 H -0.10 0.28 0.28 -0.55 8.28 8.20 2q3hA1 THR 104 HA -0.55 0.13 0.98 -0.75 4.39 4.20 2q3hA1 THR 104 HB 0.04 -0.03 0.07 -0.04 4.32 4.36 2q3hA1 THR 104 HG23 0.24 0.03 -0.19 -0.04 1.22 1.26 2q3hA1 ALA 105 H -1.90 0.11 0.14 -0.55 8.40 6.21 2q3hA1 ALA 105 HA -0.34 0.06 0.81 -0.75 4.34 4.12 2q3hA1 ALA 105 HB3 -0.87 -0.01 0.09 -0.04 1.41 0.58 2q3hA1 GLY 106 H 0.00 0.04 0.17 -0.55 8.43 8.10 2q3hA1 GLY 106 HA2 0.42 0.18 0.43 -0.51 4.01 4.53 2q3hA1 GLY 106 HA3 0.21 0.21 0.27 -0.51 4.01 4.20 2q3hA1 GLN 107 H 0.29 -0.01 -0.14 -0.55 8.47 8.06 2q3hA1 GLN 107 HA 0.20 0.07 0.38 -0.75 4.36 4.26 2q3hA1 GLN 107 HB2 0.39 0.01 0.08 -0.04 2.15 2.58 2q3hA1 GLN 107 HB3 0.15 -0.01 0.11 -0.04 2.02 2.23 2q3hA1 GLN 107 HG2 0.14 0.09 0.06 -0.04 2.40 2.66 2q3hA1 GLN 107 HG3 0.14 0.02 0.07 -0.04 2.39 2.58 2q3hA1 GLN 107 HE21 0.06 -0.03 0.12 -0.04 6.97 7.08 2q3hA1 GLN 107 HE22 0.09 0.08 0.07 -0.04 7.69 7.89 2q3hA1 ASP 108 H 0.09 0.12 0.19 -0.55 8.40 8.25 2q3hA1 ASP 108 HA 0.05 0.19 0.34 -0.75 4.63 4.46 2q3hA1 ASP 108 HB2 0.01 -0.08 0.12 -0.04 2.71 2.73 2q3hA1 ASP 108 HB3 -0.01 0.09 0.04 -0.04 2.70 2.79 2q3hA1 GLU 109 H -0.01 -0.07 -0.28 -0.55 8.60 7.70 2q3hA1 GLU 109 HA -0.15 0.09 0.38 -0.75 4.29 3.86 2q3hA1 GLU 109 HB2 -0.67 -0.08 -0.07 -0.04 2.09 1.24 2q3hA1 GLU 109 HB3 -0.48 0.03 0.03 -0.04 1.99 1.53 2q3hA1 GLU 109 HG2 -0.13 0.06 0.03 -0.04 2.34 2.25 2q3hA1 GLU 109 HG3 -0.08 -0.01 0.04 -0.04 2.34 2.25 2q3hA1 PHE 110 H 0.15 0.40 -0.50 -0.55 8.34 7.84 2q3hA1 PHE 110 HA 0.09 -0.00 0.79 -0.75 4.62 4.75 2q3hA1 PHE 110 HB2 0.21 0.26 0.05 -0.04 3.15 3.63 2q3hA1 PHE 110 HB3 0.26 -0.26 0.21 -0.04 3.06 3.23 2q3hA1 PHE 110 HD2 0.16 -0.01 -0.02 -0.04 7.28 7.36 2q3hA1 PHE 110 HE2 0.15 -0.00 -0.02 -0.04 7.38 7.46 2q3hA1 PHE 110 HZ 0.16 0.02 -0.02 -0.04 7.32 7.44 2q3hA1 ASP 111 H 0.28 -0.12 0.03 -0.55 8.40 8.05 2q3hA1 ASP 111 HA 0.06 0.03 0.21 -0.75 4.63 4.17 2q3hA1 ASP 111 HB2 0.08 -0.05 0.04 -0.04 2.71 2.74 2q3hA1 ASP 111 HB3 0.05 0.15 0.17 -0.04 2.70 3.03 2q3hA1 LYS 112 H 0.06 0.33 -0.96 -0.55 8.42 7.29 2q3hA1 LYS 112 HA 0.02 0.16 0.41 -0.75 4.32 4.16 2q3hA1 LEU 113 H 0.21 0.10 0.09 -0.55 8.37 8.22 2q3hA1 LEU 113 HA -0.03 0.20 0.22 -0.75 4.35 3.98 2q3hA1 ARG 114 H 0.21 -0.20 -0.10 -0.55 8.46 7.81 2q3hA1 ARG 114 HA 0.18 0.00 0.07 -0.75 4.34 3.85 2q3hA1 ARG 114 HB2 0.36 -0.04 0.15 -0.04 1.90 2.33 2q3hA1 ARG 114 HB3 0.16 0.06 0.13 -0.04 1.80 2.11 2q3hA1 ARG 114 HG2 0.12 0.06 -0.27 -0.04 1.67 1.55 2q3hA1 ARG 114 HG3 0.32 -0.06 0.01 -0.04 1.67 1.89 2q3hA1 ARG 114 HD2 0.52 0.06 -0.09 -0.04 3.22 3.66 2q3hA1 ARG 114 HD3 0.41 -0.04 -0.09 -0.04 3.22 3.46 2q3hA1 PRO 115 HA -1.76 0.05 0.38 -0.51 4.44 2.61 2q3hA1 PRO 115 HB2 -0.50 0.09 -0.04 -0.04 2.28 1.79 2q3hA1 PRO 115 HB3 -1.62 0.07 0.09 -0.04 2.02 0.51 2q3hA1 PRO 115 HG2 -0.20 0.14 0.04 -0.04 2.03 1.96 2q3hA1 PRO 115 HG3 -0.42 0.02 0.03 -0.04 2.03 1.61 2q3hA1 PRO 115 HD2 -0.12 0.32 -0.27 -0.04 3.68 3.58 2q3hA1 PRO 115 HD3 -0.06 -0.15 0.10 -0.04 3.65 3.49 2q3hA1 LEU 116 H -0.18 0.73 -0.17 -0.55 8.37 8.21 2q3hA1 LEU 116 HA -0.06 0.08 0.61 -0.75 4.35 4.23 2q3hA1 LEU 116 HB2 -0.11 0.02 0.03 -0.04 1.64 1.54 2q3hA1 LEU 116 HB3 -0.05 -0.05 0.06 -0.04 1.64 1.56 2q3hA1 LEU 116 HG -0.07 0.11 0.08 -0.04 1.64 1.72 2q3hA1 LEU 116 HD13 -0.06 -0.04 0.01 -0.04 0.93 0.80 2q3hA1 LEU 116 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 2q3hA1 CYS 117 H -0.10 0.54 -0.14 -0.55 8.50 8.25 2q3hA1 CYS 117 HA 0.06 0.08 0.56 -0.75 4.58 4.52 2q3hA1 CYS 117 HB2 0.23 0.13 0.00 -0.04 2.97 3.29 2q3hA1 CYS 117 HB3 0.19 -0.06 0.02 -0.04 2.97 3.09 2q3hA1 TYR 118 H 0.10 0.40 -0.52 -0.55 8.29 7.72 2q3hA1 TYR 118 HA 0.09 0.09 0.26 -0.75 4.56 4.24 2q3hA1 TYR 118 HB2 0.09 0.24 0.06 -0.04 3.06 3.42 2q3hA1 TYR 118 HB3 0.28 -0.02 0.02 -0.04 2.98 3.23 2q3hA1 TYR 118 HD2 0.12 0.01 -0.25 -0.04 7.15 6.99 2q3hA1 TYR 118 HE2 0.14 0.00 -0.19 -0.04 6.85 6.77 2q3hA1 THR 119 H 0.13 0.13 -0.40 -0.55 8.28 7.60 2q3hA1 THR 119 HA 0.14 0.01 0.27 -0.75 4.39 4.05 2q3hA1 THR 119 HB 0.06 0.01 0.05 -0.04 4.32 4.40 2q3hA1 THR 119 HG23 0.06 -0.00 -0.03 -0.04 1.22 1.21 2q3hA1 ASN 120 H 0.12 0.12 0.22 -0.55 8.53 8.44 2q3hA1 ASN 120 HA 0.10 0.04 0.33 -0.75 4.76 4.47 2q3hA1 ASN 120 HB2 0.05 0.14 -0.24 -0.04 2.88 2.79 2q3hA1 ASN 120 HB3 0.04 0.01 0.16 -0.04 2.79 2.96 2q3hA1 ASN 120 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.95 2q3hA1 ASN 120 HD22 0.03 0.02 -0.11 -0.04 7.74 7.64 2q3hA1 THR 121 H 0.08 0.25 -0.10 -0.55 8.28 7.97 2q3hA1 THR 121 HA -0.08 0.03 0.56 -0.75 4.39 4.15 2q3hA1 THR 121 HB -0.21 -0.01 0.03 -0.04 4.32 4.09 2q3hA1 THR 121 HG23 -0.97 -0.06 -0.19 -0.04 1.22 -0.04 2q3hA1 ASP 122 H -0.05 0.46 0.41 -0.55 8.40 8.67 2q3hA1 ASP 122 HA 0.33 0.16 0.75 -0.75 4.63 5.12 2q3hA1 ASP 122 HB2 0.04 -0.03 0.20 -0.04 2.71 2.88 2q3hA1 ASP 122 HB3 0.13 0.07 0.18 -0.04 2.70 3.04 2q3hA1 ILE 123 H -0.17 0.32 0.26 -0.55 8.25 8.11 2q3hA1 ILE 123 HA -0.06 0.28 0.56 -0.75 4.18 4.22 2q3hA1 ILE 123 HB -0.01 0.13 -0.09 -0.04 1.89 1.88 2q3hA1 ILE 123 HG12 -0.03 -0.12 -0.08 -0.04 1.49 1.22 2q3hA1 ILE 123 HG13 -0.04 -0.08 -0.48 -0.04 1.21 0.57 2q3hA1 ILE 123 HG23 -0.03 -0.04 -0.12 -0.04 0.93 0.70 2q3hA1 ILE 123 HD13 -0.01 0.03 -0.19 -0.04 0.88 0.67 2q3hA1 PHE 124 H 0.13 0.65 0.22 -0.55 8.34 8.79 2q3hA1 PHE 124 HA -0.09 0.21 1.02 -0.75 4.62 5.01 2q3hA1 PHE 124 HB2 -0.09 0.09 0.15 -0.04 3.15 3.26 2q3hA1 PHE 124 HB3 -0.10 -0.08 -0.08 -0.04 3.06 2.75 2q3hA1 PHE 124 HD2 -0.18 0.06 -0.12 -0.04 7.28 7.00 2q3hA1 PHE 124 HE2 -0.70 0.00 -0.08 -0.04 7.38 6.55 2q3hA1 PHE 124 HZ -0.46 0.02 -0.03 -0.04 7.32 6.81 2q3hA1 LEU 125 H -0.01 0.60 0.24 -0.55 8.37 8.66 2q3hA1 LEU 125 HA -0.04 0.23 0.89 -0.75 4.35 4.68 2q3hA1 LEU 125 HB2 -0.08 -0.08 0.15 -0.04 1.64 1.58 2q3hA1 LEU 125 HB3 -0.14 -0.05 -0.03 -0.04 1.64 1.38 2q3hA1 LEU 125 HG -0.08 0.04 -0.22 -0.04 1.64 1.34 2q3hA1 LEU 125 HD13 -0.27 -0.02 -0.17 -0.04 0.93 0.43 2q3hA1 LEU 125 HD23 -0.15 0.03 -0.11 -0.04 0.89 0.61 2q3hA1 LEU 126 H 0.01 0.70 0.18 -0.55 8.37 8.71 2q3hA1 LEU 126 HA -0.09 0.13 0.82 -0.75 4.35 4.45 2q3hA1 LEU 126 HB2 0.03 0.06 -0.03 -0.04 1.64 1.66 2q3hA1 LEU 126 HB3 0.07 -0.07 0.14 -0.04 1.64 1.74 2q3hA1 LEU 126 HG 0.02 -0.01 -0.07 -0.04 1.64 1.53 2q3hA1 LEU 126 HD13 0.10 0.00 -0.12 -0.04 0.93 0.88 2q3hA1 LEU 126 HD23 0.06 -0.01 -0.20 -0.04 0.89 0.71 2q3hA1 CYS 127 H -0.19 0.76 0.43 -0.55 8.50 8.95 2q3hA1 CYS 127 HA -0.05 0.31 0.65 -0.75 4.58 4.73 2q3hA1 CYS 127 HB2 -0.16 -0.03 0.03 -0.04 2.97 2.77 2q3hA1 CYS 127 HB3 -0.12 -0.10 -0.14 -0.04 2.97 2.56 2q3hA1 PHE 128 H -0.23 0.68 0.43 -0.55 8.34 8.66 2q3hA1 PHE 128 HA 0.04 0.03 0.50 -0.75 4.62 4.44 2q3hA1 PHE 128 HB2 0.16 -0.09 -0.32 -0.04 3.15 2.86 2q3hA1 PHE 128 HB3 0.13 0.14 -0.15 -0.04 3.06 3.14 2q3hA1 PHE 128 HD2 0.14 0.15 -0.29 -0.04 7.28 7.25 2q3hA1 PHE 128 HE2 0.07 0.01 -0.22 -0.04 7.38 7.21 2q3hA1 PHE 128 HZ -0.08 -0.02 -0.12 -0.04 7.32 7.06 2q3hA1 SER 129 H 0.15 0.13 0.13 -0.55 8.46 8.33 2q3hA1 SER 129 HA -0.14 0.11 0.86 -0.75 4.49 4.57 2q3hA1 SER 129 HB2 -0.00 0.13 0.14 -0.04 3.95 4.17 2q3hA1 SER 129 HB3 0.07 -0.01 0.15 -0.04 3.93 4.09 2q3hA1 VAL 130 H -0.11 0.60 0.26 -0.55 8.24 8.44 2q3hA1 VAL 130 HA 0.20 0.11 0.37 -0.75 4.13 4.05 2q3hA1 VAL 130 HB 0.03 0.09 0.11 -0.04 2.12 2.32 2q3hA1 VAL 130 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.87 2q3hA1 VAL 130 HG23 -0.02 0.04 -0.17 -0.04 0.95 0.76 2q3hA1 VAL 131 H 0.02 0.05 -0.32 -0.55 8.24 7.43 2q3hA1 VAL 131 HA 0.02 0.23 0.83 -0.75 4.13 4.46 2q3hA1 VAL 131 HB 0.02 0.06 0.11 -0.04 2.12 2.27 2q3hA1 VAL 131 HG13 0.00 0.02 -0.27 -0.04 0.97 0.68 2q3hA1 VAL 131 HG23 0.01 -0.02 -0.03 -0.04 0.95 0.88 2q3hA1 SER 132 H 0.11 0.47 -0.43 -0.55 8.46 8.06 2q3hA1 SER 132 HA 0.07 0.27 0.83 -0.75 4.49 4.90 2q3hA1 SER 132 HB2 0.07 0.10 -0.05 -0.04 3.95 4.04 2q3hA1 SER 132 HB3 0.13 -0.07 0.21 -0.04 3.93 4.16 2q3hA1 PRO 133 HA 0.12 0.06 0.58 -0.51 4.44 4.69 2q3hA1 PRO 133 HB2 0.06 0.04 0.03 -0.04 2.28 2.37 2q3hA1 PRO 133 HB3 0.06 0.07 0.10 -0.04 2.02 2.21 2q3hA1 PRO 133 HG2 0.03 0.05 0.06 -0.04 2.03 2.13 2q3hA1 PRO 133 HG3 0.02 0.22 0.04 -0.04 2.03 2.27 2q3hA1 PRO 133 HD2 0.05 0.11 0.10 -0.04 3.68 3.90 2q3hA1 PRO 133 HD3 0.04 0.17 -0.35 -0.04 3.65 3.47 2q3hA1 SER 134 H 0.08 0.16 -0.21 -0.55 8.46 7.95 2q3hA1 SER 134 HA 0.07 0.13 0.41 -0.75 4.49 4.34 2q3hA1 SER 134 HB2 0.06 0.05 0.03 -0.04 3.95 4.05 2q3hA1 SER 134 HB3 0.06 0.08 0.09 -0.04 3.93 4.11 2q3hA1 SER 135 H 0.15 0.13 -0.20 -0.55 8.46 7.99 2q3hA1 SER 135 HA 0.20 0.06 0.50 -0.75 4.49 4.49 2q3hA1 SER 135 HB2 0.22 -0.03 0.18 -0.04 3.95 4.28 2q3hA1 SER 135 HB3 0.16 0.01 0.14 -0.04 3.93 4.20 2q3hA1 PHE 136 H 0.26 0.38 -0.19 -0.55 8.34 8.24 2q3hA1 PHE 136 HA -0.40 0.03 0.51 -0.75 4.62 4.02 2q3hA1 PHE 136 HB2 -0.22 -0.00 0.06 -0.04 3.15 2.95 2q3hA1 PHE 136 HB3 -0.12 0.17 0.18 -0.04 3.06 3.24 2q3hA1 PHE 136 HD2 -1.14 0.01 -0.05 -0.04 7.28 6.05 2q3hA1 PHE 136 HE2 -0.35 0.01 -0.07 -0.04 7.38 6.93 2q3hA1 PHE 136 HZ -0.22 0.13 -0.37 -0.04 7.32 6.82 2q3hA1 GLN 137 H 0.08 0.61 0.01 -0.55 8.47 8.63 2q3hA1 GLN 137 HA -0.19 0.04 0.48 -0.75 4.36 3.93 2q3hA1 GLN 137 HB2 0.02 0.07 0.23 -0.04 2.15 2.43 2q3hA1 GLN 137 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.02 2q3hA1 ASN 138 H 0.05 0.44 -0.27 -0.55 8.53 8.20 2q3hA1 ASN 138 HA -0.04 0.01 0.39 -0.75 4.76 4.37 2q3hA1 ASN 138 HB2 0.20 0.10 0.17 -0.04 2.88 3.31 2q3hA1 ASN 138 HB3 0.15 -0.08 0.07 -0.04 2.79 2.89 2q3hA1 ASN 138 HD21 -0.05 0.04 -0.03 -0.04 7.03 6.95 2q3hA1 ASN 138 HD22 -0.12 -0.08 0.03 -0.04 7.74 7.53 2q3hA1 VAL 139 H -0.02 0.45 -0.47 -0.55 8.24 7.65 2q3hA1 VAL 139 HA 0.29 -0.03 0.49 -0.75 4.13 4.12 2q3hA1 VAL 139 HB -0.32 0.19 0.16 -0.04 2.12 2.10 2q3hA1 VAL 139 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.74 2q3hA1 VAL 139 HG23 0.04 0.02 0.04 -0.04 0.95 1.00 2q3hA1 SER 140 H -0.17 0.27 -0.07 -0.55 8.46 7.94 2q3hA1 SER 140 HA -0.08 0.09 0.47 -0.75 4.49 4.22 2q3hA1 SER 140 HB2 -0.14 0.08 0.13 -0.04 3.95 3.98 2q3hA1 SER 140 HB3 -0.10 0.03 -0.02 -0.04 3.93 3.79 2q3hA1 GLU 141 H -0.09 0.29 -0.05 -0.55 8.60 8.20 2q3hA1 GLU 141 HA -0.08 0.13 0.38 -0.75 4.29 3.97 2q3hA1 GLU 141 HB2 -0.09 -0.09 0.03 -0.04 2.09 1.90 2q3hA1 GLU 141 HB3 -0.09 -0.00 -0.01 -0.04 1.99 1.85 2q3hA1 GLU 141 HG2 -0.07 0.01 -0.04 -0.04 2.34 2.20 2q3hA1 GLU 141 HG3 -0.07 0.20 0.03 -0.04 2.34 2.45 2q3hA1 LYS 142 H -0.18 0.40 -0.05 -0.55 8.42 8.03 2q3hA1 LYS 142 HA -0.27 0.25 1.00 -0.75 4.32 4.55 2q3hA1 LYS 142 HB2 -0.42 -0.05 -0.01 -0.04 1.87 1.35 2q3hA1 LYS 142 HB3 -0.91 0.03 0.16 -0.04 1.79 1.03 2q3hA1 LYS 142 HG2 -1.52 -0.02 -0.27 -0.04 1.46 -0.39 2q3hA1 LYS 142 HG3 -0.57 0.04 0.00 -0.04 1.46 0.89 2q3hA1 LYS 142 HD2 -0.46 -0.03 -0.02 -0.04 1.69 1.14 2q3hA1 LYS 142 HD3 -1.18 -0.07 -0.04 -0.04 1.68 0.34 2q3hA1 LYS 142 HE2 -1.24 -0.03 -0.11 -0.04 2.99 1.57 2q3hA1 LYS 142 HE3 -0.42 0.04 -0.07 -0.04 2.99 2.51 2q3hA1 TRP 143 H -0.10 0.46 0.21 -0.55 7.97 7.99 2q3hA1 TRP 143 HA 0.01 0.01 0.08 -0.75 4.62 3.97 2q3hA1 TRP 143 HB2 -0.01 0.07 0.18 -0.04 3.23 3.43 2q3hA1 TRP 143 HB3 -0.00 -0.02 -0.01 -0.04 3.23 3.16 2q3hA1 TRP 143 HD1 0.03 0.05 -0.28 -0.04 7.22 6.98 2q3hA1 TRP 143 HE1 0.05 -0.11 0.00 -0.04 10.20 10.11 2q3hA1 TRP 143 HE3 0.07 0.06 -0.07 -0.04 7.59 7.61 2q3hA1 TRP 143 HZ2 0.06 0.02 -0.19 -0.04 7.44 7.29 2q3hA1 TRP 143 HZ3 0.15 0.04 -0.08 -0.04 7.13 7.20 2q3hA1 TRP 143 HH2 0.09 0.04 -0.03 -0.04 7.19 7.25 2q3hA1 VAL 144 H 0.07 0.60 0.11 -0.55 8.24 8.48 2q3hA1 VAL 144 HA 0.01 0.02 0.35 -0.75 4.13 3.76 2q3hA1 VAL 144 HB -0.02 0.09 0.12 -0.04 2.12 2.27 2q3hA1 VAL 144 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.79 2q3hA1 VAL 144 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 2q3hA1 PRO 145 HA -0.03 0.07 0.53 -0.51 4.44 4.50 2q3hA1 PRO 145 HB2 -0.06 0.08 -0.05 -0.04 2.28 2.20 2q3hA1 PRO 145 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.95 2q3hA1 PRO 145 HG2 -0.07 0.16 -0.16 -0.04 2.03 1.91 2q3hA1 PRO 145 HG3 -0.05 0.01 0.00 -0.04 2.03 1.95 2q3hA1 PRO 145 HD2 -0.05 -0.09 -0.70 -0.04 3.68 2.80 2q3hA1 PRO 145 HD3 -0.04 0.14 0.01 -0.04 3.65 3.72 2q3hA1 GLU 146 H -0.01 0.52 -0.21 -0.55 8.60 8.36 2q3hA1 GLU 146 HA 0.10 0.03 0.36 -0.75 4.29 4.02 2q3hA1 GLU 146 HB2 -0.01 0.04 0.07 -0.04 2.09 2.15 2q3hA1 GLU 146 HB3 0.20 0.02 0.07 -0.04 1.99 2.24 2q3hA1 GLU 146 HG2 0.43 -0.00 -0.24 -0.04 2.34 2.48 2q3hA1 GLU 146 HG3 0.28 0.00 0.03 -0.04 2.34 2.61 2q3hA1 ILE 147 H 0.03 0.59 -0.06 -0.55 8.25 8.26 2q3hA1 ILE 147 HA -0.26 -0.04 0.38 -0.75 4.18 3.51 2q3hA1 ILE 147 HB -0.20 0.11 0.11 -0.04 1.89 1.86 2q3hA1 ILE 147 HG12 -1.33 -0.04 -0.03 -0.04 1.49 0.04 2q3hA1 ILE 147 HG13 -0.15 -0.05 0.01 -0.04 1.21 0.97 2q3hA1 ILE 147 HG23 -0.80 0.02 -0.16 -0.04 0.93 -0.06 2q3hA1 ILE 147 HD13 -0.14 -0.03 -0.13 -0.04 0.88 0.54 2q3hA1 ARG 148 H -0.04 0.47 -0.27 -0.55 8.46 8.06 2q3hA1 ARG 148 HA -0.05 0.12 0.13 -0.75 4.34 3.79 2q3hA1 ARG 148 HB2 -0.03 0.01 0.12 -0.04 1.90 1.96 2q3hA1 ARG 148 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.71 2q3hA1 ARG 148 HG2 -0.07 -0.06 0.00 -0.04 1.67 1.50 2q3hA1 ARG 148 HG3 -0.04 -0.08 -0.03 -0.04 1.67 1.48 2q3hA1 ARG 148 HD2 -0.03 -0.07 0.02 -0.04 3.22 3.10 2q3hA1 ARG 148 HD3 -0.04 0.04 0.06 -0.04 3.22 3.24 2q3hA1 CYS 149 H 0.00 0.45 -0.29 -0.55 8.50 8.12 2q3hA1 CYS 149 HA -0.06 -0.01 0.45 -0.75 4.58 4.20 2q3hA1 CYS 149 HB2 -0.05 0.07 0.12 -0.04 2.97 3.07 2q3hA1 CYS 149 HB3 -0.06 0.12 0.15 -0.04 2.97 3.13 2q3hA1 HIS 150 H 0.16 0.31 -0.24 -0.55 8.41 8.09 2q3hA1 HIS 150 HA 0.10 0.08 0.56 -0.75 4.63 4.61 2q3hA1 HIS 150 HB2 0.33 0.06 0.14 -0.04 3.26 3.74 2q3hA1 HIS 150 HB3 0.30 -0.04 0.02 -0.04 3.20 3.43 2q3hA1 HIS 150 HD2 0.07 -0.00 -0.01 -0.04 6.97 6.98 2q3hA1 HIS 150 HE1 0.03 -0.04 0.01 -0.04 7.75 7.70 2q3hA1 CYS 151 H 0.10 0.71 -0.01 -0.55 8.50 8.76 2q3hA1 CYS 151 HA 0.14 0.13 0.87 -0.75 4.58 4.96 2q3hA1 CYS 151 HB2 0.11 0.04 0.21 -0.04 2.97 3.29 2q3hA1 CYS 151 HB3 0.22 -0.05 0.13 -0.04 2.97 3.23 2q3hA1 PRO 152 HA -0.01 0.06 0.41 -0.51 4.44 4.39 2q3hA1 PRO 152 HB2 0.02 -0.05 -0.00 -0.04 2.28 2.20 2q3hA1 PRO 152 HB3 0.00 0.17 0.15 -0.04 2.02 2.30 2q3hA1 PRO 152 HG2 0.05 -0.06 0.03 -0.04 2.03 2.00 2q3hA1 PRO 152 HG3 0.03 0.02 0.03 -0.04 2.03 2.06 2q3hA1 PRO 152 HD2 0.08 0.05 0.08 -0.04 3.68 3.84 2q3hA1 PRO 152 HD3 0.05 0.26 -0.34 -0.04 3.65 3.57 2q3hA1 LYS 153 H 0.06 0.01 -0.33 -0.55 8.42 7.61 2q3hA1 LYS 153 HA 0.03 0.13 0.59 -0.75 4.32 4.32 2q3hA1 ALA 154 H -0.06 0.09 -0.18 -0.55 8.40 7.70 2q3hA1 ALA 154 HA -1.09 0.09 0.22 -0.75 4.34 2.80 2q3hA1 ALA 154 HB3 0.05 -0.00 -0.05 -0.04 1.41 1.37 2q3hA1 PRO 155 HA -0.06 0.15 0.63 -0.51 4.44 4.65 2q3hA1 PRO 155 HB2 -0.02 -0.11 0.02 -0.04 2.28 2.13 2q3hA1 PRO 155 HB3 -0.03 0.05 0.17 -0.04 2.02 2.16 2q3hA1 PRO 155 HG2 -0.06 -0.10 0.18 -0.04 2.03 2.01 2q3hA1 PRO 155 HG3 -0.00 0.10 0.06 -0.04 2.03 2.15 2q3hA1 PRO 155 HD2 -0.62 0.20 0.22 -0.04 3.68 3.44 2q3hA1 PRO 155 HD3 -0.58 0.13 0.22 -0.04 3.65 3.38 2q3hA1 ILE 156 H -0.00 0.24 0.28 -0.55 8.25 8.22 2q3hA1 ILE 156 HA 0.07 0.21 0.93 -0.75 4.18 4.64 2q3hA1 ILE 156 HB 0.00 0.05 0.10 -0.04 1.89 2.00 2q3hA1 ILE 156 HG12 -0.02 -0.07 -0.07 -0.04 1.49 1.29 2q3hA1 ILE 156 HG13 -0.03 0.23 -0.30 -0.04 1.21 1.07 2q3hA1 ILE 156 HG23 0.03 -0.06 -0.24 -0.04 0.93 0.62 2q3hA1 ILE 156 HD13 -0.06 0.00 -0.09 -0.04 0.88 0.69 2q3hA1 ILE 157 H 0.02 0.70 0.33 -0.55 8.25 8.75 2q3hA1 ILE 157 HA 0.02 0.11 0.87 -0.75 4.18 4.42 2q3hA1 ILE 157 HB -0.06 -0.02 0.09 -0.04 1.89 1.86 2q3hA1 ILE 157 HG12 -0.02 -0.03 -0.04 -0.04 1.49 1.37 2q3hA1 ILE 157 HG13 -0.01 0.01 -0.31 -0.04 1.21 0.86 2q3hA1 ILE 157 HG23 -0.07 -0.00 -0.25 -0.04 0.93 0.57 2q3hA1 ILE 157 HD13 -0.06 0.02 -0.27 -0.04 0.88 0.53 2q3hA1 LEU 158 H 0.09 0.54 0.24 -0.55 8.37 8.69 2q3hA1 LEU 158 HA 0.14 0.19 0.77 -0.75 4.35 4.70 2q3hA1 LEU 158 HB2 0.15 0.04 0.08 -0.04 1.64 1.87 2q3hA1 LEU 158 HB3 0.31 -0.03 0.24 -0.04 1.64 2.12 2q3hA1 LEU 158 HG 0.64 -0.08 -0.20 -0.04 1.64 1.96 2q3hA1 LEU 158 HD13 0.21 0.06 -0.00 -0.04 0.93 1.16 2q3hA1 LEU 158 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 2q3hA1 VAL 159 H 0.10 0.72 0.26 -0.55 8.24 8.77 2q3hA1 VAL 159 HA -0.14 0.30 0.97 -0.75 4.13 4.51 2q3hA1 VAL 159 HB -0.13 -0.07 -0.12 -0.04 2.12 1.77 2q3hA1 VAL 159 HG13 -0.23 -0.02 -0.31 -0.04 0.97 0.37 2q3hA1 VAL 159 HG23 -0.17 0.04 -0.25 -0.04 0.95 0.53 2q3hA1 GLY 160 H -0.26 0.58 0.31 -0.55 8.43 8.51 2q3hA1 GLY 160 HA2 -1.11 0.27 0.88 -0.51 4.01 3.55 2q3hA1 GLY 160 HA3 -0.23 -0.04 0.36 -0.51 4.01 3.59 2q3hA1 THR 161 H -0.41 0.63 0.44 -0.55 8.28 8.39 2q3hA1 THR 161 HA -0.16 0.20 0.90 -0.75 4.39 4.57 2q3hA1 THR 161 HB -0.10 -0.13 0.12 -0.04 4.32 4.16 2q3hA1 THR 161 HG23 -0.16 0.03 -0.28 -0.04 1.22 0.76 2q3hA1 GLN 162 H -0.08 0.06 0.27 -0.55 8.47 8.17 2q3hA1 GLN 162 HA -0.04 -0.10 0.45 -0.75 4.36 3.92 2q3hA1 GLN 162 HB2 -0.04 0.06 0.10 -0.04 2.15 2.23 2q3hA1 GLN 162 HB3 -0.03 -0.02 0.23 -0.04 2.02 2.17 2q3hA1 GLN 162 HG2 -0.03 -0.07 0.07 -0.04 2.40 2.32 2q3hA1 GLN 162 HG3 -0.05 0.15 -0.09 -0.04 2.39 2.35 2q3hA1 GLN 162 HE21 -0.00 0.11 -0.03 -0.04 6.97 7.01 2q3hA1 GLN 162 HE22 -0.02 -0.10 -0.09 -0.04 7.69 7.44 2q3hA1 SER 163 H -0.06 0.51 0.06 -0.55 8.46 8.41 2q3hA1 SER 163 HA -0.03 0.11 0.17 -0.75 4.49 3.98 2q3hA1 SER 163 HB2 -0.06 0.00 -0.11 -0.04 3.95 3.73 2q3hA1 SER 163 HB3 -0.05 0.00 -0.21 -0.04 3.93 3.63 2q3hA1 ASP 164 H -0.03 -0.04 -0.19 -0.55 8.40 7.59 2q3hA1 ASP 164 HA -0.02 0.15 0.51 -0.75 4.63 4.53 2q3hA1 ASP 164 HB2 -0.01 0.11 0.04 -0.04 2.71 2.81 2q3hA1 ASP 164 HB3 -0.02 -0.06 0.09 -0.04 2.70 2.67 2q3hA1 LEU 165 H -0.02 0.48 -0.30 -0.55 8.37 7.98 2q3hA1 LEU 165 HA -0.01 0.08 0.55 -0.75 4.35 4.22 2q3hA1 LEU 165 HB2 -0.01 0.16 0.12 -0.04 1.64 1.87 2q3hA1 LEU 165 HB3 -0.00 0.00 0.13 -0.04 1.64 1.73 2q3hA1 LEU 165 HG -0.01 -0.12 0.02 -0.04 1.64 1.48 2q3hA1 LEU 165 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 2q3hA1 LEU 165 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 2q3hA1 ARG 166 H -0.01 0.42 -0.36 -0.55 8.46 7.95 2q3hA1 ARG 166 HA -0.00 0.06 0.45 -0.75 4.34 4.08 2q3hA1 ARG 166 HB2 -0.01 0.07 0.04 -0.04 1.90 1.96 2q3hA1 ARG 166 HB3 -0.00 0.01 -0.00 -0.04 1.80 1.76 2q3hA1 ARG 166 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.62 2q3hA1 ARG 166 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 2q3hA1 ARG 166 HD2 -0.00 0.03 0.02 -0.04 3.22 3.22 2q3hA1 ARG 166 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 2q3hA1 GLU 167 H -0.01 0.29 -0.44 -0.55 8.60 7.90 2q3hA1 GLU 167 HA -0.00 0.22 0.73 -0.75 4.29 4.48 2q3hA1 GLU 167 HB2 -0.01 0.06 0.09 -0.04 2.09 2.19 2q3hA1 GLU 167 HB3 -0.00 -0.02 0.17 -0.04 1.99 2.10 2q3hA1 GLU 167 HG2 -0.00 0.06 -0.09 -0.04 2.34 2.27 2q3hA1 GLU 167 HG3 -0.01 -0.08 -0.22 -0.04 2.34 1.99 2q3hA1 ASP 168 H -0.00 0.48 -0.31 -0.55 8.40 8.02 2q3hA1 ASP 168 HA -0.00 0.13 0.68 -0.75 4.63 4.68 2q3hA1 ASP 168 HB2 -0.00 0.04 0.07 -0.04 2.71 2.77 2q3hA1 ASP 168 HB3 -0.00 0.09 0.23 -0.04 2.70 2.98 2q3hA1 VAL 169 H 0.00 0.23 0.20 -0.55 8.24 8.12 2q3hA1 VAL 169 HA 0.00 0.12 0.26 -0.75 4.13 3.76 2q3hA1 VAL 169 HB 0.00 -0.05 0.15 -0.04 2.12 2.19 2q3hA1 VAL 169 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 2q3hA1 VAL 169 HG23 0.00 0.04 0.06 -0.04 0.95 1.01 2q3hA1 LYS 170 H 0.00 0.09 -0.05 -0.55 8.42 7.91 2q3hA1 LYS 170 HA 0.00 0.11 0.46 -0.75 4.32 4.14 2q3hA1 LYS 170 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 2q3hA1 LYS 170 HB3 0.00 0.06 0.02 -0.04 1.79 1.84 2q3hA1 VAL 171 H 0.00 0.08 -0.27 -0.55 8.24 7.51 2q3hA1 VAL 171 HA 0.01 0.04 0.36 -0.75 4.13 3.79 2q3hA1 VAL 171 HB 0.00 0.15 0.17 -0.04 2.12 2.40 2q3hA1 VAL 171 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 2q3hA1 VAL 171 HG23 0.01 -0.03 0.04 -0.04 0.95 0.93 2q3hA1 LEU 172 H 0.00 0.48 -0.09 -0.55 8.37 8.22 2q3hA1 LEU 172 HA 0.00 0.04 0.42 -0.75 4.35 4.06 2q3hA1 LEU 172 HB2 0.00 0.03 0.10 -0.04 1.64 1.73 2q3hA1 LEU 172 HB3 0.00 -0.00 0.00 -0.04 1.64 1.60 2q3hA1 LEU 172 HG 0.00 0.05 -0.02 -0.04 1.64 1.62 2q3hA1 LEU 172 HD13 -0.00 0.02 -0.13 -0.04 0.93 0.78 2q3hA1 LEU 172 HD23 0.00 0.01 0.06 -0.04 0.89 0.92 2q3hA1 ILE 173 H 0.00 0.64 -0.06 -0.55 8.25 8.28 2q3hA1 ILE 173 HA 0.00 0.03 0.48 -0.75 4.18 3.94 2q3hA1 ILE 173 HB 0.00 0.08 0.19 -0.04 1.89 2.12 2q3hA1 ILE 173 HG12 0.00 -0.01 0.05 -0.04 1.49 1.49 2q3hA1 ILE 173 HG13 0.00 0.05 0.07 -0.04 1.21 1.29 2q3hA1 ILE 173 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 2q3hA1 ILE 173 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 2q3hA1 GLU 174 H 0.01 0.44 -0.21 -0.55 8.60 8.29 2q3hA1 GLU 174 HA 0.01 0.03 0.32 -0.75 4.29 3.90 2q3hA1 GLU 174 HB2 0.01 0.08 0.20 -0.04 2.09 2.34 2q3hA1 GLU 174 HB3 0.01 -0.05 0.02 -0.04 1.99 1.94 2q3hA1 GLU 174 HG2 0.01 0.16 0.08 -0.04 2.34 2.54 2q3hA1 GLU 174 HG3 0.01 -0.07 0.01 -0.04 2.34 2.25 2q3hA1 LEU 175 H 0.01 0.56 -0.03 -0.55 8.37 8.36 2q3hA1 LEU 175 HA 0.01 -0.03 0.40 -0.75 4.35 3.98 2q3hA1 LEU 175 HB2 0.01 0.14 0.08 -0.04 1.64 1.83 2q3hA1 LEU 175 HB3 0.01 -0.05 -0.36 -0.04 1.64 1.20 2q3hA1 LEU 175 HG 0.02 0.06 0.06 -0.04 1.64 1.73 2q3hA1 LEU 175 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.67 2q3hA1 LEU 175 HD23 0.02 0.03 -0.04 -0.04 0.89 0.87 2q3hA1 ASP 176 H 0.01 0.41 -0.36 -0.55 8.40 7.90 2q3hA1 ASP 176 HA 0.01 0.03 0.45 -0.75 4.63 4.37 2q3hA1 ASP 176 HB2 0.00 0.08 0.15 -0.04 2.71 2.90 2q3hA1 ASP 176 HB3 0.00 0.08 0.16 -0.04 2.70 2.90 2q3hA1 LYS 177 H 0.01 0.41 -0.28 -0.55 8.42 8.00 2q3hA1 LYS 177 HA 0.01 0.02 0.48 -0.75 4.32 4.07 2q3hA1 LYS 177 HB2 0.01 0.15 0.11 -0.04 1.87 2.10 2q3hA1 LYS 177 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 2q3hA1 LYS 177 HG2 0.01 -0.07 0.06 -0.04 1.46 1.42 2q3hA1 LYS 177 HG3 0.01 0.21 0.11 -0.04 1.46 1.74 2q3hA1 LYS 177 HD2 0.01 -0.02 0.08 -0.04 1.69 1.71 2q3hA1 LYS 177 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 2q3hA1 LYS 177 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2q3hA1 LYS 177 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 2q3hA1 CYS 178 H 0.01 0.36 -0.30 -0.55 8.50 8.02 2q3hA1 CYS 178 HA 0.01 0.17 0.81 -0.75 4.58 4.82 2q3hA1 CYS 178 HB2 0.01 0.03 0.10 -0.04 2.97 3.07 2q3hA1 CYS 178 HB3 0.01 -0.04 0.18 -0.04 2.97 3.08 2q3hA1 LYS 179 H 0.01 0.52 -0.32 -0.55 8.42 8.08 2q3hA1 LYS 179 HA 0.00 0.04 0.35 -0.75 4.32 3.97 2q3hA1 LYS 179 HB2 0.01 0.10 -0.13 -0.04 1.87 1.80 2q3hA1 LYS 179 HB3 0.00 -0.06 0.19 -0.04 1.79 1.88 2q3hA1 LYS 179 HG2 0.00 0.07 -0.10 -0.04 1.46 1.40 2q3hA1 LYS 179 HG3 0.00 -0.05 -0.05 -0.04 1.46 1.32 2q3hA1 LYS 179 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 2q3hA1 LYS 179 HD3 0.00 -0.04 0.05 -0.04 1.68 1.65 2q3hA1 LYS 179 HE2 0.00 0.18 0.16 -0.04 2.99 3.30 2q3hA1 LYS 179 HE3 0.00 -0.01 0.06 -0.04 2.99 3.00 2q3hA1 GLU 180 H 0.01 0.46 -0.18 -0.55 8.60 8.33 2q3hA1 GLU 180 HA 0.01 0.16 0.89 -0.75 4.29 4.59 2q3hA1 GLU 180 HB2 0.01 0.07 0.03 -0.04 2.09 2.17 2q3hA1 GLU 180 HB3 0.02 -0.06 0.05 -0.04 1.99 1.95 2q3hA1 GLU 180 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 2q3hA1 GLU 180 HG3 0.02 0.16 -0.17 -0.04 2.34 2.31 2q3hA1 LYS 181 H 0.00 0.28 0.18 -0.55 8.42 8.33 2q3hA1 LYS 181 HA 0.00 0.15 0.71 -0.75 4.32 4.42 2q3hA1 LYS 181 HB2 -0.01 0.03 -0.05 -0.04 1.87 1.80 2q3hA1 LYS 181 HB3 -0.01 0.00 0.08 -0.04 1.79 1.83 2q3hA1 LYS 181 HG2 -0.00 0.06 -0.86 -0.04 1.46 0.62 2q3hA1 LYS 181 HG3 -0.00 -0.01 -0.16 -0.04 1.46 1.24 2q3hA1 LYS 181 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.57 2q3hA1 LYS 181 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 2q3hA1 LYS 181 HE2 -0.00 0.03 -0.13 -0.04 2.99 2.85 2q3hA1 LYS 181 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.85 2q3hA1 PRO 182 HA -0.00 0.08 0.63 -0.51 4.44 4.64 2q3hA1 PRO 182 HB2 -0.01 -0.02 -0.08 -0.04 2.28 2.13 2q3hA1 PRO 182 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 2q3hA1 PRO 182 HG2 -0.00 0.08 0.10 -0.04 2.03 2.17 2q3hA1 PRO 182 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 2q3hA1 PRO 182 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 2q3hA1 PRO 182 HD3 -0.00 0.14 0.18 -0.04 3.65 3.93 2q3hA1 VAL 183 H -0.03 0.52 0.27 -0.55 8.24 8.45 2q3hA1 VAL 183 HA -0.19 0.12 0.44 -0.75 4.13 3.75 2q3hA1 VAL 183 HB -0.09 -0.10 0.12 -0.04 2.12 2.00 2q3hA1 VAL 183 HG13 -1.10 0.02 -0.16 -0.04 0.97 -0.31 2q3hA1 VAL 183 HG23 -0.16 0.01 -0.03 -0.04 0.95 0.74 2q3hA1 PRO 184 HA -0.05 0.10 0.51 -0.51 4.44 4.49 2q3hA1 PRO 184 HB2 -0.07 -0.26 0.04 -0.04 2.28 1.95 2q3hA1 PRO 184 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 2q3hA1 PRO 184 HG2 -0.05 0.05 0.09 -0.04 2.03 2.07 2q3hA1 PRO 184 HG3 -0.05 0.15 0.09 -0.04 2.03 2.18 2q3hA1 PRO 184 HD2 -0.16 0.01 0.21 -0.04 3.68 3.70 2q3hA1 PRO 184 HD3 -0.09 0.35 0.28 -0.04 3.65 4.14 2q3hA1 GLU 185 H -0.01 0.21 0.18 -0.55 8.60 8.43 2q3hA1 GLU 185 HA -0.00 0.07 0.30 -0.75 4.29 3.90 2q3hA1 GLU 185 HB2 0.07 0.05 0.14 -0.04 2.09 2.31 2q3hA1 GLU 185 HB3 0.04 -0.00 0.10 -0.04 1.99 2.09 2q3hA1 GLU 185 HG2 0.19 -0.00 -0.07 -0.04 2.34 2.41 2q3hA1 GLU 185 HG3 0.26 -0.01 0.01 -0.04 2.34 2.55 2q3hA1 GLU 186 H -0.02 0.10 -0.17 -0.55 8.60 7.97 2q3hA1 GLU 186 HA -0.00 0.10 0.47 -0.75 4.29 4.10 2q3hA1 GLU 186 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.03 2q3hA1 GLU 186 HB3 -0.01 0.07 -0.13 -0.04 1.99 1.88 2q3hA1 ALA 187 H -0.08 0.20 -0.30 -0.55 8.40 7.67 2q3hA1 ALA 187 HA -0.00 0.08 0.48 -0.75 4.34 4.14 2q3hA1 ALA 187 HB3 -0.09 0.05 0.06 -0.04 1.41 1.38 2q3hA1 ALA 188 H -0.25 0.41 -0.17 -0.55 8.40 7.84 2q3hA1 ALA 188 HA 0.03 0.04 0.44 -0.75 4.34 4.09 2q3hA1 ALA 188 HB3 -0.93 0.03 -0.01 -0.04 1.41 0.46 2q3hA1 LYS 189 H -0.14 0.47 -0.22 -0.55 8.42 7.99 2q3hA1 LYS 189 HA 0.06 0.01 0.37 -0.75 4.32 4.01 2q3hA1 LYS 189 HB2 0.01 0.07 0.17 -0.04 1.87 2.08 2q3hA1 LYS 189 HB3 0.05 0.01 -0.03 -0.04 1.79 1.78 2q3hA1 LYS 189 HG2 0.17 -0.01 0.04 -0.04 1.46 1.62 2q3hA1 LYS 189 HG3 0.16 0.05 0.02 -0.04 1.46 1.66 2q3hA1 LYS 189 HD2 0.05 -0.05 -0.05 -0.04 1.69 1.60 2q3hA1 LYS 189 HD3 0.06 0.03 -0.01 -0.04 1.68 1.72 2q3hA1 LEU 190 H -0.01 0.44 -0.19 -0.55 8.37 8.07 2q3hA1 LEU 190 HA 0.01 0.05 0.44 -0.75 4.35 4.10 2q3hA1 LEU 190 HB2 0.00 0.01 0.12 -0.04 1.64 1.73 2q3hA1 LEU 190 HB3 0.01 0.06 0.17 -0.04 1.64 1.84 2q3hA1 LEU 190 HG -0.00 0.00 -0.22 -0.04 1.64 1.38 2q3hA1 LEU 190 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2q3hA1 LEU 190 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 2q3hA1 LEU 191 H 0.02 0.57 -0.12 -0.55 8.37 8.29 2q3hA1 LEU 191 HA -0.04 0.02 0.49 -0.75 4.35 4.06 2q3hA1 LEU 191 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 2q3hA1 LEU 191 HB3 -0.02 0.06 0.09 -0.04 1.64 1.73 2q3hA1 LEU 191 HG -0.13 0.01 -0.22 -0.04 1.64 1.26 2q3hA1 LEU 191 HD13 -0.18 -0.01 0.01 -0.04 0.93 0.71 2q3hA1 LEU 191 HD23 -0.66 -0.03 -0.05 -0.04 0.89 0.11 2q3hA1 ALA 192 H 0.01 0.56 -0.26 -0.55 8.40 8.17 2q3hA1 ALA 192 HA 0.04 -0.04 0.32 -0.75 4.34 3.91 2q3hA1 ALA 192 HB3 0.10 0.03 -0.05 -0.04 1.41 1.45 2q3hA1 GLU 193 H 0.02 0.40 -0.27 -0.55 8.60 8.21 2q3hA1 GLU 193 HA 0.02 0.08 0.42 -0.75 4.29 4.05 2q3hA1 GLU 193 HB2 0.01 0.15 0.19 -0.04 2.09 2.40 2q3hA1 GLU 193 HB3 0.01 -0.04 0.02 -0.04 1.99 1.93 2q3hA1 GLU 193 HG2 0.02 -0.00 0.03 -0.04 2.34 2.34 2q3hA1 GLU 193 HG3 0.02 0.12 0.08 -0.04 2.34 2.52 2q3hA1 GLU 194 H -0.01 0.44 -0.06 -0.55 8.60 8.43 2q3hA1 GLU 194 HA -0.01 0.00 0.28 -0.75 4.29 3.81 2q3hA1 GLU 194 HB2 -0.04 -0.00 0.17 -0.04 2.09 2.18 2q3hA1 GLU 194 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 2q3hA1 ILE 195 H -0.02 0.59 -0.13 -0.55 8.25 8.14 2q3hA1 ILE 195 HA -0.02 0.10 0.47 -0.75 4.18 3.97 2q3hA1 ILE 195 HB -0.02 -0.00 0.06 -0.04 1.89 1.89 2q3hA1 ILE 195 HG12 -0.00 0.18 -0.01 -0.04 1.49 1.61 2q3hA1 ILE 195 HG13 0.00 0.01 -0.28 -0.04 1.21 0.91 2q3hA1 ILE 195 HG23 -0.06 -0.01 -0.06 -0.04 0.93 0.76 2q3hA1 ILE 195 HD13 0.00 -0.05 -0.13 -0.04 0.88 0.65 2q3hA1 LYS 196 H -0.00 0.39 -0.58 -0.55 8.42 7.67 2q3hA1 LYS 196 HA 0.01 0.05 0.33 -0.75 4.32 3.95 2q3hA1 LYS 196 HB2 -0.01 0.17 0.00 -0.04 1.87 1.99 2q3hA1 LYS 196 HB3 0.00 -0.07 0.20 -0.04 1.79 1.87 2q3hA1 LYS 196 HG2 -0.00 0.14 -0.14 -0.04 1.46 1.41 2q3hA1 LYS 196 HG3 -0.00 -0.07 -0.04 -0.04 1.46 1.31 2q3hA1 ALA 197 H 0.01 0.43 -0.06 -0.55 8.40 8.23 2q3hA1 ALA 197 HA 0.01 0.11 0.72 -0.75 4.34 4.44 2q3hA1 ALA 197 HB3 0.05 -0.07 0.03 -0.04 1.41 1.38 2q3hA1 ALA 198 H 0.01 0.62 0.38 -0.55 8.40 8.87 2q3hA1 ALA 198 HA 0.02 0.10 0.50 -0.75 4.34 4.19 2q3hA1 ALA 198 HB3 0.01 -0.03 0.10 -0.04 1.41 1.45 2q3hA1 SER 199 H 0.03 0.20 0.04 -0.55 8.46 8.18 2q3hA1 SER 199 HA 0.05 0.13 0.31 -0.75 4.49 4.23 2q3hA1 SER 199 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 2q3hA1 SER 199 HB3 0.01 0.20 -0.08 -0.04 3.93 4.03 2q3hA1 TYR 200 H 0.14 0.20 0.14 -0.55 8.29 8.22 2q3hA1 TYR 200 HA 0.04 0.33 0.93 -0.75 4.56 5.11 2q3hA1 TYR 200 HB2 0.08 0.09 -0.04 -0.04 3.06 3.15 2q3hA1 TYR 200 HB3 0.04 -0.04 0.07 -0.04 2.98 3.01 2q3hA1 TYR 200 HD2 0.11 0.07 -0.14 -0.04 7.15 7.14 2q3hA1 TYR 200 HE2 0.09 -0.05 -0.14 -0.04 6.85 6.70 2q3hA1 ILE 201 H -0.35 0.67 0.27 -0.55 8.25 8.29 2q3hA1 ILE 201 HA -0.37 0.13 0.79 -0.75 4.18 3.98 2q3hA1 ILE 201 HB -0.25 -0.02 0.01 -0.04 1.89 1.59 2q3hA1 ILE 201 HG12 -0.13 0.08 -0.14 -0.04 1.49 1.26 2q3hA1 ILE 201 HG13 -0.13 -0.04 -0.52 -0.04 1.21 0.48 2q3hA1 ILE 201 HG23 -0.20 -0.00 -0.16 -0.04 0.93 0.53 2q3hA1 ILE 201 HD13 -0.13 0.00 -0.17 -0.04 0.88 0.54 2q3hA1 GLU 202 H -0.37 0.21 0.13 -0.55 8.60 8.03 2q3hA1 GLU 202 HA -0.34 0.20 1.00 -0.75 4.29 4.40 2q3hA1 GLU 202 HB2 -0.27 -0.00 -0.02 -0.04 2.09 1.76 2q3hA1 GLU 202 HB3 -0.14 -0.01 0.08 -0.04 1.99 1.88 2q3hA1 GLU 202 HG2 -0.08 -0.05 -0.19 -0.04 2.34 1.99 2q3hA1 GLU 202 HG3 -0.07 0.02 0.02 -0.04 2.34 2.27 2q3hA1 CYS 203 H -0.17 0.75 0.38 -0.55 8.50 8.92 2q3hA1 CYS 203 HA -0.10 0.27 0.86 -0.75 4.58 4.85 2q3hA1 CYS 203 HB2 -0.11 0.07 -0.11 -0.04 2.97 2.78 2q3hA1 CYS 203 HB3 -0.17 0.07 -0.46 -0.04 2.97 2.36 2q3hA1 SER 204 H -0.06 0.64 0.14 -0.55 8.46 8.64 2q3hA1 SER 204 HA -0.05 -0.05 0.83 -0.75 4.49 4.45 2q3hA1 SER 204 HB2 -0.04 -0.04 0.06 -0.04 3.95 3.89 2q3hA1 SER 204 HB3 -0.03 0.03 0.18 -0.04 3.93 4.07 2q3hA1 ALA 205 H -0.04 0.12 0.11 -0.55 8.40 8.05 2q3hA1 ALA 205 HA 0.00 0.21 0.56 -0.75 4.34 4.36 2q3hA1 ALA 205 HB3 -0.02 0.05 -0.09 -0.04 1.41 1.31 2q3hA1 LEU 206 H -0.02 -0.11 -0.12 -0.55 8.37 7.58 2q3hA1 LEU 206 HA -0.01 0.22 0.53 -0.75 4.35 4.34 2q3hA1 LEU 206 HB2 -0.01 0.00 0.08 -0.04 1.64 1.67 2q3hA1 LEU 206 HB3 -0.01 -0.18 0.11 -0.04 1.64 1.51 2q3hA1 LEU 206 HG -0.01 0.07 -0.29 -0.04 1.64 1.37 2q3hA1 LEU 206 HD13 -0.01 0.03 0.01 -0.04 0.93 0.93 2q3hA1 LEU 206 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2q3hA1 THR 207 H -0.01 -0.11 -0.05 -0.55 8.28 7.55 2q3hA1 THR 207 HA -0.01 0.28 0.56 -0.75 4.39 4.47 2q3hA1 THR 207 HB -0.01 0.12 0.12 -0.04 4.32 4.50 2q3hA1 THR 207 HG23 -0.01 0.00 0.00 -0.04 1.22 1.17 2q3hA1 GLN 208 H -0.01 0.09 -0.47 -0.55 8.47 7.54 2q3hA1 GLN 208 HA 0.01 0.11 0.28 -0.75 4.36 4.01 2q3hA1 GLN 208 HB2 0.01 0.21 0.18 -0.04 2.15 2.51 2q3hA1 GLN 208 HB3 0.03 -0.11 0.18 -0.04 2.02 2.09 2q3hA1 GLN 208 HG2 0.02 0.04 -0.07 -0.04 2.40 2.35 2q3hA1 GLN 208 HG3 0.01 0.07 -0.35 -0.04 2.39 2.08 2q3hA1 GLN 208 HE21 0.00 0.13 0.00 -0.04 6.97 7.06 2q3hA1 GLN 208 HE22 0.02 -0.06 -0.07 -0.04 7.69 7.55 2q3hA1 LYS 209 H -0.02 -0.06 -0.30 -0.55 8.42 7.49 2q3hA1 LYS 209 HA -0.02 0.11 0.37 -0.75 4.32 4.03 2q3hA1 LYS 209 HB2 -0.02 0.08 0.04 -0.04 1.87 1.93 2q3hA1 LYS 209 HB3 -0.04 -0.20 0.09 -0.04 1.79 1.61 2q3hA1 LYS 209 HG2 -0.05 0.07 -0.20 -0.04 1.46 1.24 2q3hA1 LYS 209 HG3 -0.03 0.03 0.01 -0.04 1.46 1.43 2q3hA1 LYS 209 HD2 -0.03 0.07 -0.05 -0.04 1.69 1.64 2q3hA1 LYS 209 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.61 2q3hA1 LYS 209 HE2 -0.03 -0.16 -0.14 -0.04 2.99 2.62 2q3hA1 LYS 209 HE3 -0.04 0.03 -0.17 -0.04 2.99 2.77 2q3hA1 ASN 210 H -0.03 0.19 0.24 -0.55 8.53 8.39 2q3hA1 ASN 210 HA -0.04 -0.02 0.35 -0.75 4.76 4.29 2q3hA1 ASN 210 HB2 -0.10 0.24 -0.02 -0.04 2.88 2.95 2q3hA1 ASN 210 HB3 -0.12 -0.07 0.15 -0.04 2.79 2.71 2q3hA1 ASN 210 HD21 -0.07 -0.03 0.03 -0.04 7.03 6.92 2q3hA1 ASN 210 HD22 -0.11 0.51 0.14 -0.04 7.74 8.24 2q3hA1 LEU 211 H -0.00 0.52 -0.45 -0.55 8.37 7.89 2q3hA1 LEU 211 HA -0.07 0.05 0.18 -0.75 4.35 3.75 2q3hA1 LEU 211 HB2 0.03 0.01 -0.09 -0.04 1.64 1.55 2q3hA1 LEU 211 HB3 0.12 0.04 0.05 -0.04 1.64 1.81 2q3hA1 LEU 211 HG 0.27 0.04 -0.12 -0.04 1.64 1.79 2q3hA1 LEU 211 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.84 2q3hA1 LEU 211 HD23 0.10 0.01 -0.07 -0.04 0.89 0.89 2q3hA1 LYS 212 H 0.09 0.17 -0.00 -0.55 8.42 8.12 2q3hA1 LYS 212 HA 0.26 0.13 0.49 -0.75 4.32 4.45 2q3hA1 LYS 212 HB2 0.14 0.10 0.11 -0.04 1.87 2.18 2q3hA1 LYS 212 HB3 0.06 -0.07 0.08 -0.04 1.79 1.82 2q3hA1 GLU 213 H -0.02 0.02 -0.44 -0.55 8.60 7.62 2q3hA1 GLU 213 HA -0.03 0.05 0.35 -0.75 4.29 3.91 2q3hA1 GLU 213 HB2 -0.07 0.06 0.07 -0.04 2.09 2.11 2q3hA1 GLU 213 HB3 -0.07 0.05 -0.05 -0.04 1.99 1.87 2q3hA1 GLU 213 HG2 -0.04 0.05 0.02 -0.04 2.34 2.34 2q3hA1 GLU 213 HG3 -0.02 0.04 0.01 -0.04 2.34 2.32 2q3hA1 VAL 214 H -0.18 0.51 -0.21 -0.55 8.24 7.81 2q3hA1 VAL 214 HA -0.27 0.02 0.33 -0.75 4.13 3.47 2q3hA1 VAL 214 HB -0.60 0.15 0.10 -0.04 2.12 1.73 2q3hA1 VAL 214 HG13 -0.80 -0.01 -0.23 -0.04 0.97 -0.11 2q3hA1 VAL 214 HG23 -0.28 0.04 -0.13 -0.04 0.95 0.54 2q3hA1 PHE 215 H -0.26 0.37 -0.21 -0.55 8.34 7.69 2q3hA1 PHE 215 HA -0.19 0.05 0.36 -0.75 4.62 4.09 2q3hA1 PHE 215 HB2 -0.68 0.08 0.05 -0.04 3.15 2.56 2q3hA1 PHE 215 HB3 -0.31 0.02 -0.05 -0.04 3.06 2.69 2q3hA1 PHE 215 HD2 -0.65 0.10 -0.08 -0.04 7.28 6.61 2q3hA1 PHE 215 HE2 -0.24 -0.00 -0.15 -0.04 7.38 6.95 2q3hA1 PHE 215 HZ -0.19 -0.09 -0.28 -0.04 7.32 6.71 2q3hA1 ASP 216 H 0.02 0.59 -0.06 -0.55 8.40 8.40 2q3hA1 ASP 216 HA 0.05 0.05 0.50 -0.75 4.63 4.48 2q3hA1 ASP 216 HB2 0.04 0.06 0.08 -0.04 2.71 2.86 2q3hA1 ASP 216 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 2q3hA1 ALA 217 H -0.05 0.61 -0.15 -0.55 8.40 8.26 2q3hA1 ALA 217 HA -0.02 -0.01 0.37 -0.75 4.34 3.93 2q3hA1 ALA 217 HB3 -0.07 0.03 0.04 -0.04 1.41 1.37 2q3hA1 ALA 218 H -0.08 0.49 -0.24 -0.55 8.40 8.02 2q3hA1 ALA 218 HA -0.04 0.01 0.30 -0.75 4.34 3.87 2q3hA1 ALA 218 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 2q3hA1 ILE 219 H 0.03 0.58 -0.21 -0.55 8.25 8.10 2q3hA1 ILE 219 HA 0.04 0.03 0.44 -0.75 4.18 3.93 2q3hA1 ILE 219 HB 0.05 0.09 0.14 -0.04 1.89 2.12 2q3hA1 ILE 219 HG12 0.05 -0.01 -0.07 -0.04 1.49 1.42 2q3hA1 ILE 219 HG13 0.08 -0.02 -0.04 -0.04 1.21 1.19 2q3hA1 ILE 219 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 2q3hA1 ILE 219 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.78 2q3hA1 VAL 220 H 0.02 0.57 -0.12 -0.55 8.24 8.15 2q3hA1 VAL 220 HA 0.02 0.02 0.31 -0.75 4.13 3.72 2q3hA1 VAL 220 HB 0.01 0.06 0.12 -0.04 2.12 2.27 2q3hA1 VAL 220 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 2q3hA1 VAL 220 HG23 0.01 0.02 -0.03 -0.04 0.95 0.91 2q3hA1 ALA 221 H 0.01 0.55 -0.16 -0.55 8.40 8.25 2q3hA1 ALA 221 HA 0.03 0.01 0.42 -0.75 4.34 4.05 2q3hA1 ALA 221 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2q3hA1 GLY 222 H 0.03 0.47 -0.26 -0.55 8.43 8.12 2q3hA1 GLY 222 HA2 0.10 0.24 0.30 -0.51 4.01 4.14 2q3hA1 GLY 222 HA3 0.05 -0.01 0.22 -0.51 4.01 3.75 2q3hA1 ILE 223 H 0.04 0.69 -0.07 -0.55 8.25 8.36 2q3hA1 ILE 223 HA 0.03 0.05 0.53 -0.75 4.18 4.03 2q3hA1 ILE 223 HB 0.03 0.06 0.10 -0.04 1.89 2.04 2q3hA1 ILE 223 HG12 0.02 0.01 -0.01 -0.04 1.49 1.46 2q3hA1 ILE 223 HG13 0.03 0.04 0.02 -0.04 1.21 1.26 2q3hA1 ILE 223 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.74 2q3hA1 ILE 223 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.73 2q3hA1 GLN 224 H 0.05 0.47 -0.13 -0.55 8.47 8.31 2q3hA1 GLN 224 HA 0.03 -0.04 0.39 -0.75 4.36 3.99 2q3hA1 GLN 224 HB2 0.04 0.05 0.16 -0.04 2.15 2.36 2q3hA1 GLN 224 HB3 0.07 0.10 0.17 -0.04 2.02 2.32 2q3hA1 GLN 224 HG2 0.05 0.03 -0.09 -0.04 2.40 2.36 2q3hA1 GLN 224 HG3 0.03 -0.07 0.04 -0.04 2.39 2.35 2q3hA1 GLN 224 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.93 2q3hA1 GLN 224 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 2q3hA1 TYR 225 H 0.17 0.59 -0.06 -0.55 8.29 8.43 2q3hA1 TYR 225 HA 0.02 -0.01 0.46 -0.75 4.56 4.28 2q3hA1 TYR 225 HB2 0.02 -0.03 0.20 -0.04 3.06 3.21 2q3hA1 TYR 225 HB3 0.02 0.10 0.28 -0.04 2.98 3.33 2q3hA1 TYR 225 HD2 0.02 -0.02 0.10 -0.04 7.15 7.20 2q3hA1 TYR 225 HE2 0.04 0.02 -0.05 -0.04 6.85 6.82 2q3hA1 SER 226 H 0.07 0.63 -0.02 -0.55 8.46 8.60 2q3hA1 SER 226 HA -0.23 -0.05 0.33 -0.75 4.49 3.80 2q3hA1 SER 226 HB2 0.02 0.21 0.27 -0.04 3.95 4.40 2q3hA1 SER 226 HB3 -0.02 -0.04 0.00 -0.04 3.93 3.82 2q3hA1 ASP 227 H -0.02 0.72 -0.32 -0.55 8.40 8.23 2q3hA1 ASP 227 HA -0.04 -0.02 0.33 -0.75 4.63 4.15 2q3hA1 ASP 227 HB2 -0.00 0.15 0.11 -0.04 2.71 2.92 2q3hA1 ASP 227 HB3 -0.01 -0.13 0.07 -0.04 2.70 2.59