============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 3 1.000 14.517 20.226 4.683 -99.200 -91.000 PHE 8 1.000 14.811 15.886 0.592 -99.200 -91.000 PHE 19 1.000 -4.750 5.703 1.685 -99.200 -91.000 TYR 23 0.840 9.769 6.863 -4.753 -99.200 -91.000 PHE 32 1.000 19.983 11.746 8.488 -99.200 -91.000 PHE 40 1.000 1.341 11.127 -7.300 -99.200 -91.000 HIS 51 0.900 -10.786 16.734 7.256 -99.200 -91.000 HIS 62 0.900 3.473 17.577 17.014 -99.200 -91.000 HIS 65 0.900 11.081 5.220 22.492 -99.200 -91.000 TYR 72 0.840 14.713 12.056 9.959 -99.200 -91.000 TYR 74 0.840 4.798 18.307 8.098 -99.200 -91.000 PHE 75 1.000 9.708 18.108 0.540 -99.200 -91.000 HIS 76 0.900 2.206 22.168 0.128 -99.200 -91.000 TYR 82 0.840 7.362 15.594 -2.659 -99.200 -91.000 PHE 87 1.000 17.342 3.003 4.592 -99.200 -91.000 TYR 94 0.840 5.262 -8.273 5.723 -99.200 -91.000 HIS 100 0.900 14.699 -15.839 10.479 -99.200 -91.000 PHE 103 1.000 10.813 -12.522 14.529 -99.200 -91.000 PHE 111 1.000 12.063 -7.780 16.894 -99.200 -91.000 HIS 120 0.900 6.266 4.581 30.306 -99.200 -91.000 TYR 121 0.840 8.216 9.552 23.433 -99.200 -91.000 HIS 123 0.900 -0.267 3.474 26.252 -99.200 -91.000 HIS 129 0.900 0.294 1.936 16.759 -99.200 -91.000 TYR 141 0.840 24.159 -0.520 10.886 -99.200 -91.000 PHE 150 1.000 3.005 6.271 15.598 -99.200 -91.000 TRP 152 1.040 -6.810 1.653 12.217 -99.200 -91.000 TRP6 152 1.020 -8.936 2.603 11.776 -99.200 -91.000 HIS 155 0.900 -3.215 14.504 22.544 -99.200 -91.000 TYR 169 0.840 -1.789 -8.606 16.249 -99.200 -91.000 HIS 180 0.900 -11.051 2.083 21.930 -99.200 -91.000 TRP 187 1.040 -6.125 -8.143 23.163 -99.200 -91.000 TRP6 187 1.020 -7.120 -9.799 24.526 -99.200 -91.000 TYR 194 0.840 -0.050 -17.528 20.821 -99.200 -91.000 PHE 196 1.000 7.226 -9.730 17.895 -99.200 -91.000 PHE 203 1.000 -7.041 -14.841 21.501 -99.200 -91.000 HIS 208 0.900 -13.390 -11.656 9.322 -99.200 -91.000 HIS 212 0.900 -15.111 -10.463 15.616 -99.200 -91.000 PHE 222 1.000 0.004 -19.281 26.741 -99.200 -91.000 PHE 225 1.000 6.579 -23.576 19.959 -99.200 -91.000 TYR 240 0.840 -14.002 -9.970 29.179 -99.200 -91.000 HIS 241 0.900 -12.776 -8.375 33.803 -99.200 -91.000 HIS 254 0.900 7.437 -11.527 32.737 -99.200 -91.000 TRP 256 1.040 10.619 -14.847 28.217 -99.200 -91.000 TRP6 256 1.020 9.873 -13.458 26.461 -99.200 -91.000 TYR 269 0.840 24.828 16.199 17.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bfyA1 ARG 86 HA -0.07 -0.12 0.22 -0.75 4.34 3.62 2bfyA1 ARG 86 HB2 -0.12 0.00 0.02 -0.04 1.90 1.75 2bfyA1 ARG 86 HB3 -0.09 -0.04 0.05 -0.04 1.80 1.68 2bfyA1 ARG 86 HG2 -0.15 -0.02 0.04 -0.04 1.67 1.50 2bfyA1 ARG 86 HG3 -0.25 0.05 -0.22 -0.04 1.67 1.21 2bfyA1 ARG 86 HD2 -0.16 -0.01 -0.04 -0.04 3.22 2.97 2bfyA1 ARG 86 HD3 -0.12 -0.02 -0.01 -0.04 3.22 3.03 2bfyA1 LYS 87 H -0.07 0.02 0.09 -0.55 8.42 7.90 2bfyA1 LYS 87 HA -0.14 0.22 0.82 -0.75 4.32 4.47 2bfyA1 LYS 87 HB2 0.09 0.01 0.19 -0.04 1.87 2.12 2bfyA1 LYS 87 HB3 0.05 0.05 0.15 -0.04 1.79 2.00 2bfyA1 LYS 87 HG2 -0.01 -0.09 0.13 -0.04 1.46 1.44 2bfyA1 LYS 87 HG3 0.05 0.00 0.06 -0.04 1.46 1.53 2bfyA1 LYS 87 HD2 0.07 0.03 0.06 -0.04 1.69 1.81 2bfyA1 LYS 87 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 2bfyA1 LYS 87 HE2 0.07 0.01 0.02 -0.04 2.99 3.04 2bfyA1 LYS 87 HE3 0.06 -0.02 0.03 -0.04 2.99 3.02 2bfyA1 PHE 88 H 0.24 0.12 0.12 -0.55 8.34 8.26 2bfyA1 PHE 88 HA -0.25 0.17 0.64 -0.75 4.62 4.42 2bfyA1 PHE 88 HB2 -0.19 -0.02 -0.05 -0.04 3.15 2.86 2bfyA1 PHE 88 HB3 -0.41 -0.01 -0.06 -0.04 3.06 2.53 2bfyA1 PHE 88 HD2 -0.15 -0.03 -0.00 -0.04 7.28 7.06 2bfyA1 PHE 88 HE2 -0.09 0.01 -0.04 -0.04 7.38 7.22 2bfyA1 PHE 88 HZ -0.06 0.04 -0.06 -0.04 7.32 7.20 2bfyA1 THR 89 H -0.27 0.26 0.20 -0.55 8.28 7.93 2bfyA1 THR 89 HA -0.45 0.21 0.68 -0.75 4.39 4.08 2bfyA1 THR 89 HB -0.10 -0.06 0.11 -0.04 4.32 4.24 2bfyA1 THR 89 HG23 -0.11 0.07 -0.21 -0.04 1.22 0.93 2bfyA1 ILE 90 H -0.08 0.20 0.07 -0.55 8.25 7.89 2bfyA1 ILE 90 HA 0.12 0.11 0.29 -0.75 4.18 3.94 2bfyA1 ILE 90 HB -0.04 0.08 0.01 -0.04 1.89 1.89 2bfyA1 ILE 90 HG12 -0.02 -0.08 0.07 -0.04 1.49 1.42 2bfyA1 ILE 90 HG13 -0.00 0.09 -0.19 -0.04 1.21 1.06 2bfyA1 ILE 90 HG23 -0.54 0.01 -0.04 -0.04 0.93 0.31 2bfyA1 ILE 90 HD13 0.04 0.01 -0.04 -0.04 0.88 0.85 2bfyA1 ASP 91 H -0.04 0.02 -0.42 -0.55 8.40 7.41 2bfyA1 ASP 91 HA 0.01 0.16 0.44 -0.75 4.63 4.49 2bfyA1 ASP 91 HB2 -0.03 -0.05 0.05 -0.04 2.71 2.65 2bfyA1 ASP 91 HB3 -0.06 0.01 -0.05 -0.04 2.70 2.57 2bfyA1 ASP 92 H -0.03 0.57 -0.39 -0.55 8.40 8.00 2bfyA1 ASP 92 HA -0.19 0.11 0.59 -0.75 4.63 4.38 2bfyA1 ASP 92 HB2 -0.29 0.19 0.16 -0.04 2.71 2.73 2bfyA1 ASP 92 HB3 -0.46 -0.07 0.14 -0.04 2.70 2.27 2bfyA1 PHE 93 H 0.16 0.44 -0.46 -0.55 8.34 7.92 2bfyA1 PHE 93 HA 0.01 0.20 1.13 -0.75 4.62 5.21 2bfyA1 PHE 93 HB2 0.01 0.03 -0.14 -0.04 3.15 3.01 2bfyA1 PHE 93 HB3 0.02 -0.03 -0.22 -0.04 3.06 2.79 2bfyA1 PHE 93 HD2 -0.00 0.02 -0.27 -0.04 7.28 6.99 2bfyA1 PHE 93 HE2 -0.19 -0.00 -0.23 -0.04 7.38 6.91 2bfyA1 PHE 93 HZ -0.24 0.01 -0.18 -0.04 7.32 6.86 2bfyA1 ASP 94 H 0.13 0.58 0.24 -0.55 8.40 8.80 2bfyA1 ASP 94 HA 0.05 0.15 0.83 -0.75 4.63 4.91 2bfyA1 ASP 94 HB2 0.03 -0.01 0.16 -0.04 2.71 2.85 2bfyA1 ASP 94 HB3 0.02 0.05 -0.03 -0.04 2.70 2.70 2bfyA1 ILE 95 H 0.03 0.19 0.04 -0.55 8.25 7.97 2bfyA1 ILE 95 HA 0.04 0.06 0.66 -0.75 4.18 4.19 2bfyA1 ILE 95 HB -0.02 0.00 0.09 -0.04 1.89 1.92 2bfyA1 ILE 95 HG12 -0.04 0.01 -0.14 -0.04 1.49 1.28 2bfyA1 ILE 95 HG13 0.01 0.02 -0.10 -0.04 1.21 1.09 2bfyA1 ILE 95 HG23 -0.03 0.01 -0.25 -0.04 0.93 0.62 2bfyA1 ILE 95 HD13 -0.17 -0.01 -0.08 -0.04 0.88 0.58 2bfyA1 VAL 96 H 0.02 0.45 0.33 -0.55 8.24 8.49 2bfyA1 VAL 96 HA 0.01 0.08 0.55 -0.75 4.13 4.02 2bfyA1 VAL 96 HB -0.03 -0.01 0.04 -0.04 2.12 2.08 2bfyA1 VAL 96 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.78 2bfyA1 VAL 96 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.77 2bfyA1 ARG 97 H 0.04 0.35 0.26 -0.55 8.46 8.55 2bfyA1 ARG 97 HA 0.09 0.10 0.45 -0.75 4.34 4.23 2bfyA1 ARG 97 HB2 0.02 -0.07 -0.08 -0.04 1.90 1.73 2bfyA1 ARG 97 HB3 0.04 0.10 0.12 -0.04 1.80 2.03 2bfyA1 ARG 97 HG2 0.04 0.02 0.19 -0.04 1.67 1.88 2bfyA1 ARG 97 HG3 0.02 0.06 -0.37 -0.04 1.67 1.34 2bfyA1 ARG 97 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 2bfyA1 ARG 97 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 2bfyA1 PRO 98 HA -0.11 0.07 0.79 -0.51 4.44 4.67 2bfyA1 PRO 98 HB2 -0.03 0.03 0.05 -0.04 2.28 2.29 2bfyA1 PRO 98 HB3 -0.24 0.01 0.14 -0.04 2.02 1.90 2bfyA1 PRO 98 HG2 0.13 0.04 0.06 -0.04 2.03 2.22 2bfyA1 PRO 98 HG3 0.41 0.02 0.01 -0.04 2.03 2.44 2bfyA1 PRO 98 HD2 0.07 0.13 0.22 -0.04 3.68 4.06 2bfyA1 PRO 98 HD3 0.13 0.15 0.17 -0.04 3.65 4.06 2bfyA1 LEU 99 H -0.19 0.75 0.47 -0.55 8.37 8.86 2bfyA1 LEU 99 HA 0.01 0.19 0.81 -0.75 4.35 4.60 2bfyA1 LEU 99 HB2 -0.02 -0.00 -0.14 -0.04 1.64 1.43 2bfyA1 LEU 99 HB3 0.06 0.00 -0.01 -0.04 1.64 1.65 2bfyA1 LEU 99 HG -0.01 -0.10 -0.22 -0.04 1.64 1.27 2bfyA1 LEU 99 HD13 0.10 -0.01 -0.20 -0.04 0.93 0.78 2bfyA1 LEU 99 HD23 0.10 0.03 -0.04 -0.04 0.89 0.95 2bfyA1 GLY 100 H -0.17 0.17 0.28 -0.55 8.43 8.16 2bfyA1 GLY 100 HA2 -0.05 0.01 0.29 -0.51 4.01 3.75 2bfyA1 GLY 100 HA3 -0.02 0.26 0.85 -0.51 4.01 4.59 2bfyA1 LYS 101 H -0.02 0.16 0.19 -0.55 8.42 8.19 2bfyA1 LYS 101 HA -0.06 0.01 0.76 -0.75 4.32 4.28 2bfyA1 LYS 101 HB2 -0.02 0.01 0.15 -0.04 1.87 1.96 2bfyA1 LYS 101 HB3 -0.03 0.09 0.05 -0.04 1.79 1.86 2bfyA1 LYS 101 HG2 -0.03 -0.02 -0.00 -0.04 1.46 1.36 2bfyA1 LYS 101 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.42 2bfyA1 LYS 101 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 2bfyA1 LYS 101 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 2bfyA1 LYS 101 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2bfyA1 LYS 101 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2bfyA1 GLY 102 H -0.03 0.45 0.26 -0.55 8.43 8.57 2bfyA1 GLY 102 HA2 -0.00 0.19 0.81 -0.51 4.01 4.50 2bfyA1 GLY 102 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 2bfyA1 LYS 103 H 0.03 0.18 0.09 -0.55 8.42 8.16 2bfyA1 LYS 103 HA -0.00 0.08 0.61 -0.75 4.32 4.25 2bfyA1 LYS 103 HB2 0.06 0.00 0.16 -0.04 1.87 2.05 2bfyA1 LYS 103 HB3 0.17 0.02 0.07 -0.04 1.79 2.01 2bfyA1 LYS 103 HG2 0.03 0.02 -0.01 -0.04 1.46 1.45 2bfyA1 LYS 103 HG3 0.05 -0.02 0.01 -0.04 1.46 1.46 2bfyA1 LYS 103 HD2 0.46 0.01 -0.06 -0.04 1.69 2.06 2bfyA1 LYS 103 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 2bfyA1 LYS 103 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2bfyA1 LYS 103 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.97 2bfyA1 PHE 104 H -0.18 0.21 0.22 -0.55 8.34 8.04 2bfyA1 PHE 104 HA -0.01 0.01 0.32 -0.75 4.62 4.19 2bfyA1 PHE 104 HB2 -0.05 0.25 -0.03 -0.04 3.15 3.28 2bfyA1 PHE 104 HB3 -0.03 -0.08 0.22 -0.04 3.06 3.13 2bfyA1 PHE 104 HD2 -0.04 -0.06 -0.18 -0.04 7.28 6.96 2bfyA1 PHE 104 HE2 -0.06 0.04 -0.03 -0.04 7.38 7.29 2bfyA1 PHE 104 HZ -0.05 0.06 -0.01 -0.04 7.32 7.27 2bfyA1 GLY 105 H 0.03 0.24 -0.45 -0.55 8.43 7.70 2bfyA1 GLY 105 HA2 0.08 -0.02 0.43 -0.51 4.01 3.99 2bfyA1 GLY 105 HA3 0.04 0.21 0.31 -0.51 4.01 4.06 2bfyA1 ASN 106 H 0.08 0.19 0.24 -0.55 8.53 8.49 2bfyA1 ASN 106 HA -0.09 0.08 0.82 -0.75 4.76 4.81 2bfyA1 ASN 106 HB2 0.13 -0.02 0.11 -0.04 2.88 3.06 2bfyA1 ASN 106 HB3 -0.43 0.07 0.06 -0.04 2.79 2.45 2bfyA1 ASN 106 HD21 0.11 0.01 0.00 -0.04 7.03 7.12 2bfyA1 ASN 106 HD22 0.23 0.00 0.04 -0.04 7.74 7.98 2bfyA1 VAL 107 H -0.26 0.67 0.41 -0.55 8.24 8.51 2bfyA1 VAL 107 HA -0.04 0.32 1.02 -0.75 4.13 4.68 2bfyA1 VAL 107 HB -0.07 -0.00 -0.00 -0.04 2.12 2.00 2bfyA1 VAL 107 HG13 0.03 0.00 -0.20 -0.04 0.97 0.76 2bfyA1 VAL 107 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.69 2bfyA1 TYR 108 H 0.13 0.56 0.34 -0.55 8.29 8.76 2bfyA1 TYR 108 HA 0.00 0.03 1.16 -0.75 4.56 5.00 2bfyA1 TYR 108 HB2 -0.01 -0.02 -0.01 -0.04 3.06 2.97 2bfyA1 TYR 108 HB3 -0.00 0.12 -0.09 -0.04 2.98 2.97 2bfyA1 TYR 108 HD2 0.01 0.11 -0.18 -0.04 7.15 7.05 2bfyA1 TYR 108 HE2 0.01 0.01 -0.09 -0.04 6.85 6.74 2bfyA1 LEU 109 H 0.04 0.80 0.36 -0.55 8.37 9.02 2bfyA1 LEU 109 HA -0.16 0.16 0.76 -0.75 4.35 4.36 2bfyA1 LEU 109 HB2 -0.20 0.02 0.07 -0.04 1.64 1.49 2bfyA1 LEU 109 HB3 -0.09 -0.10 0.20 -0.04 1.64 1.61 2bfyA1 LEU 109 HG -0.25 0.01 -0.13 -0.04 1.64 1.23 2bfyA1 LEU 109 HD13 -1.16 0.03 -0.01 -0.04 0.93 -0.24 2bfyA1 LEU 109 HD23 -0.21 -0.00 -0.05 -0.04 0.89 0.59 2bfyA1 ALA 110 H -0.08 0.74 0.44 -0.55 8.40 8.95 2bfyA1 ALA 110 HA 0.02 0.08 0.91 -0.75 4.34 4.60 2bfyA1 ALA 110 HB3 0.07 -0.01 -0.22 -0.04 1.41 1.20 2bfyA1 ARG 111 H 0.10 0.53 0.25 -0.55 8.46 8.78 2bfyA1 ARG 111 HA 0.04 0.25 0.78 -0.75 4.34 4.66 2bfyA1 ARG 111 HB2 -0.01 -0.00 -0.14 -0.04 1.90 1.71 2bfyA1 ARG 111 HB3 0.02 -0.05 0.04 -0.04 1.80 1.78 2bfyA1 ARG 111 HG2 0.02 0.02 -0.37 -0.04 1.67 1.29 2bfyA1 ARG 111 HG3 -0.01 0.02 -0.47 -0.04 1.67 1.17 2bfyA1 ARG 111 HD2 -0.00 0.10 -0.10 -0.04 3.22 3.18 2bfyA1 ARG 111 HD3 -0.01 -0.03 -0.10 -0.04 3.22 3.04 2bfyA1 GLU 112 H 0.13 0.69 0.15 -0.55 8.60 9.02 2bfyA1 GLU 112 HA -0.32 0.17 0.64 -0.75 4.29 4.02 2bfyA1 GLU 112 HB2 -0.28 0.03 0.04 -0.04 2.09 1.84 2bfyA1 GLU 112 HB3 0.15 0.14 0.11 -0.04 1.99 2.35 2bfyA1 GLU 112 HG2 0.07 0.12 -0.01 -0.04 2.34 2.48 2bfyA1 GLU 112 HG3 0.03 -0.30 0.02 -0.04 2.34 2.06 2bfyA1 LYS 113 H -0.21 0.69 0.36 -0.55 8.42 8.71 2bfyA1 LYS 113 HA -0.04 0.06 0.34 -0.75 4.32 3.93 2bfyA1 LYS 113 HB2 -0.12 -0.01 0.17 -0.04 1.87 1.86 2bfyA1 LYS 113 HB3 -0.07 0.01 -0.03 -0.04 1.79 1.66 2bfyA1 LYS 113 HG2 -0.04 -0.03 -0.05 -0.04 1.46 1.30 2bfyA1 LYS 113 HG3 -0.07 0.02 -0.11 -0.04 1.46 1.26 2bfyA1 LYS 113 HD2 -0.08 0.07 -0.03 -0.04 1.69 1.60 2bfyA1 LYS 113 HD3 -0.05 -0.06 -0.04 -0.04 1.68 1.49 2bfyA1 LYS 113 HE2 -0.01 -0.08 -0.15 -0.04 2.99 2.70 2bfyA1 LYS 113 HE3 -0.01 0.00 -0.48 -0.04 2.99 2.46 2bfyA1 GLN 114 H -0.10 0.13 0.01 -0.55 8.47 7.96 2bfyA1 GLN 114 HA -0.05 0.08 0.32 -0.75 4.36 3.96 2bfyA1 GLN 114 HB2 -0.09 -0.01 0.10 -0.04 2.15 2.11 2bfyA1 GLN 114 HB3 -0.07 -0.03 0.03 -0.04 2.02 1.92 2bfyA1 GLN 114 HG2 -0.06 0.04 -0.18 -0.04 2.40 2.16 2bfyA1 GLN 114 HG3 -0.06 0.01 0.08 -0.04 2.39 2.37 2bfyA1 GLN 114 HE21 -0.09 0.01 -0.01 -0.04 6.97 6.85 2bfyA1 GLN 114 HE22 -0.07 -0.01 0.01 -0.04 7.69 7.58 2bfyA1 ASN 115 H -0.02 0.03 -0.45 -0.55 8.53 7.54 2bfyA1 ASN 115 HA -0.01 0.25 0.88 -0.75 4.76 5.12 2bfyA1 ASN 115 HB2 0.01 -0.07 -0.02 -0.04 2.88 2.76 2bfyA1 ASN 115 HB3 -0.03 0.04 0.04 -0.04 2.79 2.80 2bfyA1 ASN 115 HD21 -0.06 0.02 -0.08 -0.04 7.03 6.87 2bfyA1 ASN 115 HD22 -0.10 -0.00 -0.06 -0.04 7.74 7.53 2bfyA1 LYS 116 H 0.01 0.32 -0.05 -0.55 8.42 8.14 2bfyA1 LYS 116 HA 0.02 -0.01 0.22 -0.75 4.32 3.80 2bfyA1 LYS 116 HB2 0.03 0.16 -0.05 -0.04 1.87 1.97 2bfyA1 LYS 116 HB3 0.02 -0.08 0.18 -0.04 1.79 1.87 2bfyA1 LYS 116 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 2bfyA1 LYS 116 HG3 0.00 0.11 -0.19 -0.04 1.46 1.34 2bfyA1 LYS 116 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 2bfyA1 LYS 116 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 2bfyA1 LYS 116 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.89 2bfyA1 LYS 116 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.94 2bfyA1 PHE 117 H 0.15 0.11 -0.19 -0.55 8.34 7.86 2bfyA1 PHE 117 HA -0.02 0.17 0.77 -0.75 4.62 4.79 2bfyA1 PHE 117 HB2 -0.06 0.09 -0.10 -0.04 3.15 3.04 2bfyA1 PHE 117 HB3 -0.07 -0.13 0.04 -0.04 3.06 2.86 2bfyA1 PHE 117 HD2 -0.12 -0.04 -0.10 -0.04 7.28 6.98 2bfyA1 PHE 117 HE2 -0.41 -0.03 -0.04 -0.04 7.38 6.86 2bfyA1 PHE 117 HZ -0.00 -0.02 0.01 -0.04 7.32 7.26 2bfyA1 ILE 118 H -0.38 0.19 0.18 -0.55 8.25 7.69 2bfyA1 ILE 118 HA -0.13 0.20 0.76 -0.75 4.18 4.25 2bfyA1 ILE 118 HB -0.20 -0.02 0.19 -0.04 1.89 1.83 2bfyA1 ILE 118 HG12 -0.10 -0.00 -0.06 -0.04 1.49 1.29 2bfyA1 ILE 118 HG13 -0.09 0.03 -0.01 -0.04 1.21 1.10 2bfyA1 ILE 118 HG23 -0.27 -0.00 -0.06 -0.04 0.93 0.55 2bfyA1 ILE 118 HD13 -0.06 -0.00 0.00 -0.04 0.88 0.78 2bfyA1 MET 119 H -0.06 0.68 0.44 -0.55 8.47 8.98 2bfyA1 MET 119 HA 0.10 0.03 0.71 -0.75 4.52 4.62 2bfyA1 MET 119 HB2 0.35 0.21 0.14 -0.04 2.15 2.81 2bfyA1 MET 119 HB3 0.17 0.02 -0.19 -0.04 2.03 1.99 2bfyA1 MET 119 HG2 0.19 -0.01 -0.14 -0.04 2.63 2.64 2bfyA1 MET 119 HG3 0.13 -0.03 -0.33 -0.04 2.56 2.29 2bfyA1 MET 119 HE3 0.15 0.01 -0.14 -0.04 2.10 2.08 2bfyA1 ALA 120 H 0.19 0.81 0.23 -0.55 8.40 9.08 2bfyA1 ALA 120 HA 0.04 0.23 0.97 -0.75 4.34 4.82 2bfyA1 ALA 120 HB3 0.15 -0.02 -0.08 -0.04 1.41 1.42 2bfyA1 LEU 121 H 0.07 0.54 0.29 -0.55 8.37 8.73 2bfyA1 LEU 121 HA -0.00 0.36 1.02 -0.75 4.35 4.97 2bfyA1 LEU 121 HB2 0.05 -0.00 0.05 -0.04 1.64 1.70 2bfyA1 LEU 121 HB3 0.03 -0.03 -0.13 -0.04 1.64 1.46 2bfyA1 LEU 121 HG -0.20 0.01 -0.33 -0.04 1.64 1.09 2bfyA1 LEU 121 HD13 -0.39 -0.02 -0.21 -0.04 0.93 0.27 2bfyA1 LEU 121 HD23 -0.35 0.02 -0.19 -0.04 0.89 0.33 2bfyA1 LYS 122 H 0.00 0.56 0.26 -0.55 8.42 8.69 2bfyA1 LYS 122 HA 0.02 0.23 0.83 -0.75 4.32 4.64 2bfyA1 LYS 122 HB2 0.00 0.01 -0.01 -0.04 1.87 1.84 2bfyA1 LYS 122 HB3 -0.03 -0.07 0.12 -0.04 1.79 1.77 2bfyA1 LYS 122 HG2 -0.03 0.01 -0.36 -0.04 1.46 1.05 2bfyA1 LYS 122 HG3 -0.00 0.01 -0.22 -0.04 1.46 1.20 2bfyA1 LYS 122 HD2 -0.03 -0.03 -0.12 -0.04 1.69 1.47 2bfyA1 LYS 122 HD3 0.01 0.09 -0.14 -0.04 1.68 1.61 2bfyA1 LYS 122 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.85 2bfyA1 LYS 122 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 2bfyA1 VAL 123 H 0.02 0.67 0.25 -0.55 8.24 8.63 2bfyA1 VAL 123 HA -0.36 0.26 1.06 -0.75 4.13 4.33 2bfyA1 VAL 123 HB 0.02 -0.06 0.15 -0.04 2.12 2.19 2bfyA1 VAL 123 HG13 -0.62 -0.02 -0.18 -0.04 0.97 0.11 2bfyA1 VAL 123 HG23 0.06 0.02 -0.19 -0.04 0.95 0.80 2bfyA1 LEU 124 H -0.38 0.77 0.41 -0.55 8.37 8.62 2bfyA1 LEU 124 HA -0.07 0.25 1.04 -0.75 4.35 4.82 2bfyA1 LEU 124 HB2 -0.16 -0.10 0.08 -0.04 1.64 1.42 2bfyA1 LEU 124 HB3 -0.05 0.03 0.06 -0.04 1.64 1.64 2bfyA1 LEU 124 HG -0.12 -0.02 -0.27 -0.04 1.64 1.19 2bfyA1 LEU 124 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 2bfyA1 LEU 124 HD23 0.02 0.05 -0.27 -0.04 0.89 0.64 2bfyA1 PHE 125 H 0.16 0.24 0.23 -0.55 8.34 8.41 2bfyA1 PHE 125 HA -0.06 0.26 0.98 -0.75 4.62 5.04 2bfyA1 PHE 125 HB2 -0.01 -0.00 0.24 -0.04 3.15 3.34 2bfyA1 PHE 125 HB3 -0.01 -0.10 0.12 -0.04 3.06 3.02 2bfyA1 PHE 125 HD2 -0.01 0.02 0.04 -0.04 7.28 7.29 2bfyA1 PHE 125 HE2 0.01 0.00 -0.04 -0.04 7.38 7.32 2bfyA1 PHE 125 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 2bfyA1 LYS 126 H 0.03 0.76 0.33 -0.55 8.42 8.98 2bfyA1 LYS 126 HA -0.01 0.04 0.32 -0.75 4.32 3.92 2bfyA1 LYS 126 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 2bfyA1 LYS 126 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 2bfyA1 LYS 126 HG2 -0.00 -0.03 -0.09 -0.04 1.46 1.30 2bfyA1 LYS 126 HG3 -0.00 -0.03 -0.31 -0.04 1.46 1.07 2bfyA1 LYS 126 HD2 0.08 0.15 -0.15 -0.04 1.69 1.73 2bfyA1 LYS 126 HD3 0.07 -0.03 -0.05 -0.04 1.68 1.62 2bfyA1 LYS 126 HE2 0.17 -0.07 -0.11 -0.04 2.99 2.93 2bfyA1 LYS 126 HE3 0.18 0.03 -0.21 -0.04 2.99 2.95 2bfyA1 SER 127 H 0.11 0.14 -0.12 -0.55 8.46 8.04 2bfyA1 SER 127 HA 0.03 0.11 0.47 -0.75 4.49 4.35 2bfyA1 SER 127 HB2 0.02 0.06 0.03 -0.04 3.95 4.02 2bfyA1 SER 127 HB3 0.05 0.04 0.10 -0.04 3.93 4.07 2bfyA1 GLN 128 H 0.11 0.11 -0.18 -0.55 8.47 7.96 2bfyA1 GLN 128 HA 0.04 0.10 0.41 -0.75 4.36 4.16 2bfyA1 GLN 128 HB2 0.08 -0.06 0.13 -0.04 2.15 2.26 2bfyA1 GLN 128 HB3 0.15 0.08 0.15 -0.04 2.02 2.36 2bfyA1 GLN 128 HG2 0.09 0.00 0.01 -0.04 2.40 2.46 2bfyA1 GLN 128 HG3 0.12 0.03 -0.09 -0.04 2.39 2.41 2bfyA1 GLN 128 HE21 -0.03 0.02 -0.00 -0.04 6.97 6.91 2bfyA1 GLN 128 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 2bfyA1 LEU 129 H 0.06 0.44 -0.15 -0.55 8.37 8.16 2bfyA1 LEU 129 HA -0.00 0.07 0.31 -0.75 4.35 3.97 2bfyA1 LEU 129 HB2 -0.04 0.10 0.12 -0.04 1.64 1.78 2bfyA1 LEU 129 HB3 -0.11 -0.07 -0.12 -0.04 1.64 1.29 2bfyA1 LEU 129 HG 0.01 0.16 0.01 -0.04 1.64 1.77 2bfyA1 LEU 129 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 2bfyA1 LEU 129 HD23 -0.10 0.01 -0.01 -0.04 0.89 0.75 2bfyA1 GLU 130 H -0.01 0.51 -0.05 -0.55 8.60 8.50 2bfyA1 GLU 130 HA -0.05 -0.07 0.41 -0.75 4.29 3.83 2bfyA1 GLU 130 HB2 -0.03 0.03 0.16 -0.04 2.09 2.21 2bfyA1 GLU 130 HB3 -0.00 0.07 0.15 -0.04 1.99 2.17 2bfyA1 GLU 130 HG2 -0.00 0.04 -0.14 -0.04 2.34 2.19 2bfyA1 GLU 130 HG3 -0.02 -0.05 0.08 -0.04 2.34 2.30 2bfyA1 LYS 131 H 0.01 0.49 -0.30 -0.55 8.42 8.06 2bfyA1 LYS 131 HA 0.01 0.06 0.52 -0.75 4.32 4.16 2bfyA1 LYS 131 HB2 0.02 0.06 0.11 -0.04 1.87 2.02 2bfyA1 LYS 131 HB3 0.01 -0.05 0.15 -0.04 1.79 1.86 2bfyA1 LYS 131 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 2bfyA1 LYS 131 HG3 0.01 0.22 0.17 -0.04 1.46 1.82 2bfyA1 LYS 131 HD2 0.01 -0.08 -0.00 -0.04 1.69 1.57 2bfyA1 LYS 131 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.52 2bfyA1 LYS 131 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 2bfyA1 LYS 131 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 2bfyA1 GLU 132 H 0.02 0.38 -0.44 -0.55 8.60 8.02 2bfyA1 GLU 132 HA 0.06 0.18 0.92 -0.75 4.29 4.69 2bfyA1 GLU 132 HB2 0.14 0.03 0.13 -0.04 2.09 2.35 2bfyA1 GLU 132 HB3 0.22 -0.07 0.14 -0.04 1.99 2.25 2bfyA1 GLU 132 HG2 0.08 0.01 0.00 -0.04 2.34 2.39 2bfyA1 GLU 132 HG3 0.09 0.11 -0.07 -0.04 2.34 2.43 2bfyA1 GLY 133 H -0.00 0.29 -0.22 -0.55 8.43 7.96 2bfyA1 GLY 133 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.85 2bfyA1 GLY 133 HA3 0.00 0.08 0.39 -0.51 4.01 3.98 2bfyA1 VAL 134 H -0.11 0.40 -0.16 -0.55 8.24 7.83 2bfyA1 VAL 134 HA -0.18 0.28 0.87 -0.75 4.13 4.35 2bfyA1 VAL 134 HB -0.59 -0.07 0.15 -0.04 2.12 1.57 2bfyA1 VAL 134 HG13 -0.36 0.08 -0.14 -0.04 0.97 0.50 2bfyA1 VAL 134 HG23 -0.54 0.02 -0.04 -0.04 0.95 0.35 2bfyA1 GLU 135 H -0.14 0.19 -0.29 -0.55 8.60 7.82 2bfyA1 GLU 135 HA -0.21 0.09 0.43 -0.75 4.29 3.85 2bfyA1 GLU 135 HB2 -0.18 0.02 0.03 -0.04 2.09 1.92 2bfyA1 GLU 135 HB3 -0.31 0.01 0.10 -0.04 1.99 1.74 2bfyA1 GLU 135 HG2 -0.63 0.03 -0.23 -0.04 2.34 1.47 2bfyA1 GLU 135 HG3 -0.25 -0.01 -0.02 -0.04 2.34 2.02 2bfyA1 HIS 136 H -0.15 0.21 -0.08 -0.55 8.41 7.84 2bfyA1 HIS 136 HA -0.06 0.09 0.47 -0.75 4.63 4.38 2bfyA1 HIS 136 HB2 -0.05 0.07 0.05 -0.04 3.26 3.29 2bfyA1 HIS 136 HB3 -0.04 0.07 0.17 -0.04 3.20 3.36 2bfyA1 HIS 136 HD2 -0.03 0.03 0.02 -0.04 6.97 6.95 2bfyA1 HIS 136 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.68 2bfyA1 GLN 137 H -0.14 0.09 -1.14 -0.55 8.47 6.74 2bfyA1 GLN 137 HA -0.10 0.26 0.81 -0.75 4.36 4.58 2bfyA1 GLN 137 HB2 -0.15 0.03 -0.09 -0.04 2.15 1.90 2bfyA1 GLN 137 HB3 -0.25 0.06 0.06 -0.04 2.02 1.85 2bfyA1 GLN 137 HG2 -0.28 -0.04 -0.08 -0.04 2.40 1.96 2bfyA1 GLN 137 HG3 -0.25 0.10 0.08 -0.04 2.39 2.27 2bfyA1 GLN 137 HE21 -0.23 -0.01 -0.01 -0.04 6.97 6.67 2bfyA1 GLN 137 HE22 -0.33 -0.05 -0.03 -0.04 7.69 7.24 2bfyA1 LEU 138 H -0.21 0.48 0.14 -0.55 8.37 8.24 2bfyA1 LEU 138 HA -0.18 0.07 0.43 -0.75 4.35 3.91 2bfyA1 LEU 138 HB2 -0.26 0.04 0.14 -0.04 1.64 1.53 2bfyA1 LEU 138 HB3 -0.20 0.06 0.19 -0.04 1.64 1.65 2bfyA1 LEU 138 HG -0.18 -0.03 -0.21 -0.04 1.64 1.18 2bfyA1 LEU 138 HD13 -0.15 0.00 -0.01 -0.04 0.93 0.73 2bfyA1 LEU 138 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.61 2bfyA1 ARG 139 H -0.13 0.34 -0.08 -0.55 8.46 8.03 2bfyA1 ARG 139 HA -0.14 0.07 0.39 -0.75 4.34 3.90 2bfyA1 ARG 139 HB2 -0.04 -0.00 -0.03 -0.04 1.90 1.79 2bfyA1 ARG 139 HB3 -0.05 0.02 -0.02 -0.04 1.80 1.71 2bfyA1 ARG 139 HG2 -0.13 -0.04 0.01 -0.04 1.67 1.47 2bfyA1 ARG 139 HG3 -0.16 0.49 0.17 -0.04 1.67 2.13 2bfyA1 ARG 139 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.10 2bfyA1 ARG 139 HD3 -0.16 -0.04 -0.08 -0.04 3.22 2.89 2bfyA1 ARG 140 H -0.06 0.14 -0.50 -0.55 8.46 7.49 2bfyA1 ARG 140 HA -0.00 0.06 0.37 -0.75 4.34 4.01 2bfyA1 ARG 140 HB2 0.00 -0.00 0.03 -0.04 1.90 1.89 2bfyA1 ARG 140 HB3 -0.03 0.15 0.06 -0.04 1.80 1.94 2bfyA1 ARG 140 HG2 0.02 0.04 -0.29 -0.04 1.67 1.40 2bfyA1 ARG 140 HG3 0.04 -0.09 -0.01 -0.04 1.67 1.57 2bfyA1 ARG 140 HD2 0.02 0.03 -0.00 -0.04 3.22 3.22 2bfyA1 ARG 140 HD3 0.06 0.25 0.07 -0.04 3.22 3.56 2bfyA1 GLU 141 H -0.08 0.44 -0.18 -0.55 8.60 8.24 2bfyA1 GLU 141 HA 0.01 0.11 0.36 -0.75 4.29 4.02 2bfyA1 GLU 141 HB2 -0.07 0.08 -0.00 -0.04 2.09 2.05 2bfyA1 GLU 141 HB3 -0.09 0.06 0.11 -0.04 1.99 2.02 2bfyA1 GLU 141 HG2 -0.02 0.05 -0.25 -0.04 2.34 2.09 2bfyA1 GLU 141 HG3 0.08 -0.10 -0.08 -0.04 2.34 2.20 2bfyA1 ILE 142 H -0.11 0.48 -0.31 -0.55 8.25 7.75 2bfyA1 ILE 142 HA -0.14 0.02 0.42 -0.75 4.18 3.73 2bfyA1 ILE 142 HB -0.22 0.07 0.11 -0.04 1.89 1.81 2bfyA1 ILE 142 HG12 -0.22 -0.05 -0.05 -0.04 1.49 1.12 2bfyA1 ILE 142 HG13 -0.17 0.18 0.05 -0.04 1.21 1.22 2bfyA1 ILE 142 HG23 -0.54 -0.01 -0.16 -0.04 0.93 0.17 2bfyA1 ILE 142 HD13 -0.31 -0.04 -0.12 -0.04 0.88 0.37 2bfyA1 GLU 143 H -0.07 0.68 -0.08 -0.55 8.60 8.59 2bfyA1 GLU 143 HA 0.03 -0.01 0.34 -0.75 4.29 3.90 2bfyA1 GLU 143 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 2bfyA1 GLU 143 HB3 0.02 0.04 0.19 -0.04 1.99 2.20 2bfyA1 GLU 143 HG2 0.07 -0.06 -0.06 -0.04 2.34 2.26 2bfyA1 GLU 143 HG3 0.11 0.05 -0.28 -0.04 2.34 2.18 2bfyA1 ILE 144 H -0.02 0.50 -0.35 -0.55 8.25 7.84 2bfyA1 ILE 144 HA 0.04 0.11 0.57 -0.75 4.18 4.15 2bfyA1 ILE 144 HB -0.03 0.04 0.07 -0.04 1.89 1.94 2bfyA1 ILE 144 HG12 0.05 -0.02 -0.14 -0.04 1.49 1.34 2bfyA1 ILE 144 HG13 0.05 0.02 -0.10 -0.04 1.21 1.14 2bfyA1 ILE 144 HG23 -0.10 -0.02 -0.25 -0.04 0.93 0.52 2bfyA1 ILE 144 HD13 0.10 -0.03 -0.30 -0.04 0.88 0.60 2bfyA1 GLN 145 H -0.17 0.55 0.01 -0.55 8.47 8.31 2bfyA1 GLN 145 HA -0.55 0.00 0.25 -0.75 4.36 3.31 2bfyA1 GLN 145 HB2 -0.25 -0.07 0.08 -0.04 2.15 1.87 2bfyA1 GLN 145 HB3 -0.13 0.02 0.09 -0.04 2.02 1.96 2bfyA1 GLN 145 HG2 -0.11 -0.03 -0.19 -0.04 2.40 2.04 2bfyA1 GLN 145 HG3 -0.25 0.04 0.04 -0.04 2.39 2.17 2bfyA1 GLN 145 HE21 0.09 -0.07 -0.13 -0.04 6.97 6.82 2bfyA1 GLN 145 HE22 0.03 0.50 -0.13 -0.04 7.69 8.05 2bfyA1 SER 146 H -0.13 0.57 -0.30 -0.55 8.46 8.06 2bfyA1 SER 146 HA -0.08 0.04 0.41 -0.75 4.49 4.11 2bfyA1 SER 146 HB2 -0.04 -0.06 0.04 -0.04 3.95 3.85 2bfyA1 SER 146 HB3 0.00 -0.10 0.05 -0.04 3.93 3.83 2bfyA1 HIS 147 H -0.04 0.41 -0.50 -0.55 8.41 7.74 2bfyA1 HIS 147 HA 0.03 0.16 0.86 -0.75 4.63 4.93 2bfyA1 HIS 147 HB2 -0.03 0.13 0.06 -0.04 3.26 3.38 2bfyA1 HIS 147 HB3 0.00 -0.08 0.15 -0.04 3.20 3.23 2bfyA1 HIS 147 HD2 0.03 -0.01 -0.01 -0.04 6.97 6.94 2bfyA1 HIS 147 HE1 0.04 -0.10 -0.00 -0.04 7.75 7.65 2bfyA1 LEU 148 H -0.01 0.41 -0.17 -0.55 8.37 8.06 2bfyA1 LEU 148 HA 0.29 0.09 0.73 -0.75 4.35 4.71 2bfyA1 LEU 148 HB2 -0.11 0.15 0.13 -0.04 1.64 1.77 2bfyA1 LEU 148 HB3 0.05 -0.09 -0.10 -0.04 1.64 1.46 2bfyA1 LEU 148 HG 0.23 -0.06 -0.11 -0.04 1.64 1.65 2bfyA1 LEU 148 HD13 0.08 0.04 -0.19 -0.04 0.93 0.82 2bfyA1 LEU 148 HD23 -0.42 -0.01 -0.19 -0.04 0.89 0.23 2bfyA1 ARG 149 H 0.27 0.21 0.03 -0.55 8.46 8.42 2bfyA1 ARG 149 HA 0.00 0.17 0.82 -0.75 4.34 4.59 2bfyA1 ARG 149 HB2 0.13 -0.02 0.16 -0.04 1.90 2.13 2bfyA1 ARG 149 HB3 0.05 -0.03 0.02 -0.04 1.80 1.80 2bfyA1 ARG 149 HG2 0.06 0.07 -0.15 -0.04 1.67 1.61 2bfyA1 ARG 149 HG3 0.11 -0.00 -0.54 -0.04 1.67 1.20 2bfyA1 ARG 149 HD2 0.11 -0.01 -0.04 -0.04 3.22 3.24 2bfyA1 ARG 149 HD3 0.08 -0.05 -0.03 -0.04 3.22 3.18 2bfyA1 HIS 150 H -0.05 0.38 0.04 -0.55 8.41 8.23 2bfyA1 HIS 150 HA -0.25 0.20 0.70 -0.75 4.63 4.53 2bfyA1 HIS 150 HB2 -1.24 0.10 -0.24 -0.04 3.26 1.84 2bfyA1 HIS 150 HB3 -0.32 -0.04 -0.08 -0.04 3.20 2.72 2bfyA1 HIS 150 HD2 -0.21 0.06 0.01 -0.04 6.97 6.79 2bfyA1 HIS 150 HE1 0.02 0.04 -0.09 -0.04 7.75 7.68 2bfyA1 PRO 151 HA -0.02 0.12 0.42 -0.51 4.44 4.45 2bfyA1 PRO 151 HB2 -0.10 0.01 0.01 -0.04 2.28 2.15 2bfyA1 PRO 151 HB3 -0.05 0.05 0.14 -0.04 2.02 2.13 2bfyA1 PRO 151 HG2 -0.21 0.04 0.07 -0.04 2.03 1.88 2bfyA1 PRO 151 HG3 -0.13 0.08 0.05 -0.04 2.03 1.99 2bfyA1 PRO 151 HD2 -1.33 0.07 0.16 -0.04 3.68 2.54 2bfyA1 PRO 151 HD3 -0.47 0.18 0.19 -0.04 3.65 3.52 2bfyA1 ASN 152 H 0.67 0.04 -0.40 -0.55 8.53 8.28 2bfyA1 ASN 152 HA 0.11 0.43 1.02 -0.75 4.76 5.58 2bfyA1 ASN 152 HB2 0.25 -0.05 0.03 -0.04 2.88 3.08 2bfyA1 ASN 152 HB3 0.12 -0.05 0.05 -0.04 2.79 2.87 2bfyA1 ASN 152 HD21 0.07 -0.07 -0.07 -0.04 7.03 6.92 2bfyA1 ASN 152 HD22 0.09 0.46 0.02 -0.04 7.74 8.28 2bfyA1 ILE 153 H 0.14 0.55 -0.28 -0.55 8.25 8.12 2bfyA1 ILE 153 HA 0.15 0.02 0.84 -0.75 4.18 4.43 2bfyA1 ILE 153 HB 0.06 -0.03 -0.00 -0.04 1.89 1.88 2bfyA1 ILE 153 HG12 0.17 0.01 -0.06 -0.04 1.49 1.57 2bfyA1 ILE 153 HG13 -0.03 -0.17 -0.40 -0.04 1.21 0.58 2bfyA1 ILE 153 HG23 0.22 0.06 -0.14 -0.04 0.93 1.03 2bfyA1 ILE 153 HD13 0.07 0.03 -0.12 -0.04 0.88 0.82 2bfyA1 LEU 154 H 0.14 0.56 0.04 -0.55 8.37 8.56 2bfyA1 LEU 154 HA 0.04 -0.04 0.37 -0.75 4.35 3.97 2bfyA1 LEU 154 HB2 0.09 -0.01 -0.13 -0.04 1.64 1.54 2bfyA1 LEU 154 HB3 0.09 0.02 0.04 -0.04 1.64 1.75 2bfyA1 LEU 154 HG 0.02 -0.01 -0.03 -0.04 1.64 1.58 2bfyA1 LEU 154 HD13 0.04 -0.00 -0.19 -0.04 0.93 0.74 2bfyA1 LEU 154 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.85 2bfyA1 ARG 155 H -0.06 0.01 0.22 -0.55 8.46 8.08 2bfyA1 ARG 155 HA -0.09 0.27 0.52 -0.75 4.34 4.29 2bfyA1 ARG 155 HB2 -0.05 0.07 0.12 -0.04 1.90 2.00 2bfyA1 ARG 155 HB3 -0.34 -0.16 0.12 -0.04 1.80 1.38 2bfyA1 ARG 155 HG2 -0.02 -0.07 -0.10 -0.04 1.67 1.43 2bfyA1 ARG 155 HG3 -0.29 0.05 -0.45 -0.04 1.67 0.93 2bfyA1 ARG 155 HD2 -0.03 0.20 0.06 -0.04 3.22 3.41 2bfyA1 ARG 155 HD3 -0.00 -0.05 0.05 -0.04 3.22 3.18 2bfyA1 MET 156 H -0.12 0.41 0.15 -0.55 8.47 8.37 2bfyA1 MET 156 HA -0.15 0.10 0.93 -0.75 4.52 4.64 2bfyA1 MET 156 HB2 -0.06 -0.01 -0.08 -0.04 2.15 1.96 2bfyA1 MET 156 HB3 -0.04 0.06 0.05 -0.04 2.03 2.07 2bfyA1 MET 156 HG2 0.11 0.01 -0.13 -0.04 2.63 2.58 2bfyA1 MET 156 HG3 0.02 -0.05 -0.05 -0.04 2.56 2.45 2bfyA1 MET 156 HE3 -0.05 -0.02 -0.10 -0.04 2.10 1.88 2bfyA1 TYR 157 H -0.15 0.50 0.20 -0.55 8.29 8.29 2bfyA1 TYR 157 HA 0.02 0.11 0.51 -0.75 4.56 4.44 2bfyA1 TYR 157 HB2 0.02 -0.05 0.02 -0.04 3.06 3.01 2bfyA1 TYR 157 HB3 -0.01 -0.03 -0.04 -0.04 2.98 2.87 2bfyA1 TYR 157 HD2 0.08 0.00 -0.22 -0.04 7.15 6.97 2bfyA1 TYR 157 HE2 0.18 0.03 -0.21 -0.04 6.85 6.81 2bfyA1 ASN 158 H 0.14 0.38 0.21 -0.55 8.53 8.71 2bfyA1 ASN 158 HA -0.07 0.15 0.35 -0.75 4.76 4.44 2bfyA1 ASN 158 HB2 0.03 0.15 -0.30 -0.04 2.88 2.72 2bfyA1 ASN 158 HB3 -0.03 -0.10 -0.07 -0.04 2.79 2.55 2bfyA1 ASN 158 HD21 0.09 -0.01 0.08 -0.04 7.03 7.15 2bfyA1 ASN 158 HD22 0.18 0.03 0.05 -0.04 7.74 7.96 2bfyA1 TYR 159 H -0.22 0.34 0.25 -0.55 8.29 8.12 2bfyA1 TYR 159 HA 0.04 0.09 0.72 -0.75 4.56 4.65 2bfyA1 TYR 159 HB2 -0.03 0.05 0.14 -0.04 3.06 3.18 2bfyA1 TYR 159 HB3 -0.02 0.03 0.10 -0.04 2.98 3.04 2bfyA1 TYR 159 HD2 0.01 0.02 -0.28 -0.04 7.15 6.85 2bfyA1 TYR 159 HE2 -0.03 0.04 -0.08 -0.04 6.85 6.74 2bfyA1 PHE 160 H -0.09 0.56 0.38 -0.55 8.34 8.65 2bfyA1 PHE 160 HA 0.28 0.14 0.65 -0.75 4.62 4.93 2bfyA1 PHE 160 HB2 0.19 0.10 0.20 -0.04 3.15 3.60 2bfyA1 PHE 160 HB3 0.22 0.02 -0.11 -0.04 3.06 3.15 2bfyA1 PHE 160 HD2 0.09 0.03 -0.30 -0.04 7.28 7.06 2bfyA1 PHE 160 HE2 -0.54 -0.05 -0.26 -0.04 7.38 6.49 2bfyA1 PHE 160 HZ -0.55 0.02 -0.32 -0.04 7.32 6.42 2bfyA1 HIS 161 H 0.53 0.32 0.28 -0.55 8.41 8.99 2bfyA1 HIS 161 HA 0.26 0.08 0.73 -0.75 4.63 4.95 2bfyA1 HIS 161 HB2 0.06 0.18 0.27 -0.04 3.26 3.73 2bfyA1 HIS 161 HB3 0.08 -0.02 -0.06 -0.04 3.20 3.16 2bfyA1 HIS 161 HD2 0.17 -0.07 0.05 -0.04 6.97 7.08 2bfyA1 HIS 161 HE1 0.05 -0.01 -0.07 -0.04 7.75 7.68 2bfyA1 ASP 162 H 0.20 0.61 0.32 -0.55 8.40 8.98 2bfyA1 ASP 162 HA -0.07 0.24 0.74 -0.75 4.63 4.79 2bfyA1 ASP 162 HB2 0.08 -0.07 0.26 -0.04 2.71 2.93 2bfyA1 ASP 162 HB3 0.16 0.06 0.03 -0.04 2.70 2.91 2bfyA1 ARG 163 H 0.03 0.14 0.18 -0.55 8.46 8.26 2bfyA1 ARG 163 HA 0.03 0.13 0.39 -0.75 4.34 4.14 2bfyA1 ARG 163 HB2 0.05 -0.07 0.13 -0.04 1.90 1.97 2bfyA1 ARG 163 HB3 0.04 0.06 0.05 -0.04 1.80 1.91 2bfyA1 ARG 163 HG2 0.02 0.06 0.09 -0.04 1.67 1.79 2bfyA1 ARG 163 HG3 0.02 -0.05 0.16 -0.04 1.67 1.76 2bfyA1 ARG 163 HD2 0.02 0.03 0.04 -0.04 3.22 3.27 2bfyA1 ARG 163 HD3 0.03 -0.01 0.05 -0.04 3.22 3.25 2bfyA1 LYS 164 H 0.06 -0.03 -0.07 -0.55 8.42 7.82 2bfyA1 LYS 164 HA 0.07 0.25 1.01 -0.75 4.32 4.90 2bfyA1 LYS 164 HB2 0.10 0.01 0.03 -0.04 1.87 1.97 2bfyA1 LYS 164 HB3 0.19 -0.04 0.12 -0.04 1.79 2.02 2bfyA1 LYS 164 HG2 0.07 -0.10 -0.16 -0.04 1.46 1.23 2bfyA1 LYS 164 HG3 0.10 0.04 -0.01 -0.04 1.46 1.55 2bfyA1 LYS 164 HD2 0.10 -0.04 0.03 -0.04 1.69 1.73 2bfyA1 LYS 164 HD3 0.07 0.12 -0.07 -0.04 1.68 1.76 2bfyA1 LYS 164 HE2 0.05 -0.00 -0.06 -0.04 2.99 2.94 2bfyA1 LYS 164 HE3 0.06 0.01 -0.02 -0.04 2.99 2.99 2bfyA1 ARG 165 H 0.01 -0.02 -0.02 -0.55 8.46 7.88 2bfyA1 ARG 165 HA -0.28 0.26 1.27 -0.75 4.34 4.84 2bfyA1 ARG 165 HB2 -0.36 -0.10 -0.01 -0.04 1.90 1.38 2bfyA1 ARG 165 HB3 -0.95 0.15 0.00 -0.04 1.80 0.96 2bfyA1 ARG 165 HG2 -1.11 0.08 -0.18 -0.04 1.67 0.41 2bfyA1 ARG 165 HG3 -0.24 -0.18 -0.38 -0.04 1.67 0.82 2bfyA1 ARG 165 HD2 -0.04 -0.06 -0.08 -0.04 3.22 3.00 2bfyA1 ARG 165 HD3 -0.49 0.06 -0.11 -0.04 3.22 2.63 2bfyA1 ILE 166 H -0.40 0.70 0.41 -0.55 8.25 8.41 2bfyA1 ILE 166 HA -0.05 0.19 0.96 -0.75 4.18 4.53 2bfyA1 ILE 166 HB -0.18 -0.06 0.12 -0.04 1.89 1.72 2bfyA1 ILE 166 HG12 -0.05 0.07 -0.03 -0.04 1.49 1.45 2bfyA1 ILE 166 HG13 -0.07 -0.11 -0.23 -0.04 1.21 0.76 2bfyA1 ILE 166 HG23 -0.14 0.02 -0.13 -0.04 0.93 0.64 2bfyA1 ILE 166 HD13 -0.11 0.00 -0.08 -0.04 0.88 0.65 2bfyA1 TYR 167 H -0.16 0.75 0.35 -0.55 8.29 8.68 2bfyA1 TYR 167 HA -0.29 0.35 1.10 -0.75 4.56 4.97 2bfyA1 TYR 167 HB2 -1.88 -0.07 -0.01 -0.04 3.06 1.06 2bfyA1 TYR 167 HB3 -0.70 0.04 -0.16 -0.04 2.98 2.12 2bfyA1 TYR 167 HD2 -0.32 0.10 -0.25 -0.04 7.15 6.63 2bfyA1 TYR 167 HE2 -0.04 -0.02 -0.15 -0.04 6.85 6.59 2bfyA1 LEU 168 H -0.10 0.67 0.33 -0.55 8.37 8.72 2bfyA1 LEU 168 HA 0.02 0.17 0.98 -0.75 4.35 4.77 2bfyA1 LEU 168 HB2 -0.03 -0.10 0.14 -0.04 1.64 1.61 2bfyA1 LEU 168 HB3 -0.01 0.09 -0.02 -0.04 1.64 1.66 2bfyA1 LEU 168 HG -0.10 0.00 -0.14 -0.04 1.64 1.35 2bfyA1 LEU 168 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.73 2bfyA1 LEU 168 HD23 -0.13 0.02 -0.19 -0.04 0.89 0.55 2bfyA1 MET 169 H 0.09 0.66 0.32 -0.55 8.47 8.99 2bfyA1 MET 169 HA 0.07 0.15 0.74 -0.75 4.52 4.72 2bfyA1 MET 169 HB2 0.14 -0.03 0.17 -0.04 2.15 2.39 2bfyA1 MET 169 HB3 0.23 0.02 -0.01 -0.04 2.03 2.23 2bfyA1 MET 169 HG2 0.03 0.01 -0.17 -0.04 2.63 2.46 2bfyA1 MET 169 HG3 0.12 -0.06 -0.28 -0.04 2.56 2.30 2bfyA1 MET 169 HE3 -0.59 0.01 -0.14 -0.04 2.10 1.35 2bfyA1 LEU 170 H 0.11 0.74 0.36 -0.55 8.37 9.04 2bfyA1 LEU 170 HA -0.14 0.25 1.14 -0.75 4.35 4.84 2bfyA1 LEU 170 HB2 0.06 -0.07 -0.06 -0.04 1.64 1.52 2bfyA1 LEU 170 HB3 0.01 0.09 -0.01 -0.04 1.64 1.69 2bfyA1 LEU 170 HG 0.01 -0.14 -0.57 -0.04 1.64 0.90 2bfyA1 LEU 170 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 2bfyA1 LEU 170 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.74 2bfyA1 GLU 171 H -0.23 0.65 0.27 -0.55 8.60 8.74 2bfyA1 GLU 171 HA 0.35 0.03 0.52 -0.75 4.29 4.44 2bfyA1 GLU 171 HB2 -0.12 0.03 0.21 -0.04 2.09 2.16 2bfyA1 GLU 171 HB3 -0.01 -0.08 0.15 -0.04 1.99 2.02 2bfyA1 GLU 171 HG2 0.10 0.08 -0.34 -0.04 2.34 2.13 2bfyA1 GLU 171 HG3 0.23 0.02 0.08 -0.04 2.34 2.62 2bfyA1 PHE 172 H 0.30 0.21 0.24 -0.55 8.34 8.53 2bfyA1 PHE 172 HA 0.04 0.06 0.58 -0.75 4.62 4.55 2bfyA1 PHE 172 HB2 0.01 -0.06 -0.17 -0.04 3.15 2.89 2bfyA1 PHE 172 HB3 -0.02 0.08 0.07 -0.04 3.06 3.15 2bfyA1 PHE 172 HD2 -0.00 -0.01 -0.09 -0.04 7.28 7.14 2bfyA1 PHE 172 HE2 0.02 0.02 -0.09 -0.04 7.38 7.28 2bfyA1 PHE 172 HZ 0.02 0.05 -0.05 -0.04 7.32 7.31 2bfyA1 ALA 173 H -0.09 0.19 -0.00 -0.55 8.40 7.94 2bfyA1 ALA 173 HA -0.17 0.10 0.61 -0.75 4.34 4.12 2bfyA1 ALA 173 HB3 -0.05 0.03 -0.08 -0.04 1.41 1.26 2bfyA1 PRO 174 HA -0.79 0.03 0.31 -0.51 4.44 3.47 2bfyA1 PRO 174 HB2 -0.04 0.07 -0.07 -0.04 2.28 2.19 2bfyA1 PRO 174 HB3 -0.05 0.03 0.05 -0.04 2.02 2.01 2bfyA1 PRO 174 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 2bfyA1 PRO 174 HG3 -0.45 0.04 -0.02 -0.04 2.03 1.56 2bfyA1 PRO 174 HD2 -0.14 -0.09 0.03 -0.04 3.68 3.44 2bfyA1 PRO 174 HD3 -0.30 0.47 0.19 -0.04 3.65 3.97 2bfyA1 ARG 175 H -0.13 0.38 -0.31 -0.55 8.46 7.85 2bfyA1 ARG 175 HA -0.05 0.16 0.76 -0.75 4.34 4.46 2bfyA1 ARG 175 HB2 -0.05 0.05 -0.13 -0.04 1.90 1.73 2bfyA1 ARG 175 HB3 -0.03 -0.06 0.06 -0.04 1.80 1.72 2bfyA1 ARG 175 HG2 -0.07 -0.01 -0.10 -0.04 1.67 1.45 2bfyA1 ARG 175 HG3 -0.09 0.05 -0.11 -0.04 1.67 1.47 2bfyA1 ARG 175 HD2 -0.07 -0.08 -0.10 -0.04 3.22 2.93 2bfyA1 ARG 175 HD3 -0.06 -0.04 -0.05 -0.04 3.22 3.02 2bfyA1 GLY 176 H -0.10 0.51 -0.21 -0.55 8.43 8.09 2bfyA1 GLY 176 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 2bfyA1 GLY 176 HA3 -0.01 0.03 0.36 -0.51 4.01 3.87 2bfyA1 GLU 177 H -0.02 0.12 0.18 -0.55 8.60 8.34 2bfyA1 GLU 177 HA 0.04 0.16 0.54 -0.75 4.29 4.28 2bfyA1 GLU 177 HB2 -0.20 -0.07 0.17 -0.04 2.09 1.95 2bfyA1 GLU 177 HB3 0.11 -0.06 0.09 -0.04 1.99 2.09 2bfyA1 GLU 177 HG2 0.04 -0.03 0.13 -0.04 2.34 2.43 2bfyA1 GLU 177 HG3 0.07 0.03 0.09 -0.04 2.34 2.48 2bfyA1 LEU 178 H 0.04 0.64 0.34 -0.55 8.37 8.84 2bfyA1 LEU 178 HA 0.03 0.12 0.41 -0.75 4.35 4.15 2bfyA1 LEU 178 HB2 -0.08 0.07 -0.13 -0.04 1.64 1.46 2bfyA1 LEU 178 HB3 0.04 0.12 0.12 -0.04 1.64 1.88 2bfyA1 LEU 178 HG -0.12 -0.01 -0.02 -0.04 1.64 1.45 2bfyA1 LEU 178 HD13 -0.86 0.01 -0.08 -0.04 0.93 -0.04 2bfyA1 LEU 178 HD23 0.26 -0.03 -0.24 -0.04 0.89 0.84 2bfyA1 TYR 179 H 0.20 0.21 -0.12 -0.55 8.29 8.04 2bfyA1 TYR 179 HA 0.07 0.08 0.26 -0.75 4.56 4.22 2bfyA1 TYR 179 HB2 0.03 0.02 -0.02 -0.04 3.06 3.05 2bfyA1 TYR 179 HB3 0.02 0.01 -0.21 -0.04 2.98 2.77 2bfyA1 TYR 179 HD2 0.01 0.03 -0.08 -0.04 7.15 7.07 2bfyA1 TYR 179 HE2 0.01 0.04 -0.03 -0.04 6.85 6.82 2bfyA1 LYS 180 H -0.63 0.12 -0.44 -0.55 8.42 6.91 2bfyA1 LYS 180 HA -0.53 0.06 0.39 -0.75 4.32 3.48 2bfyA1 LYS 180 HB2 -0.30 0.16 0.10 -0.04 1.87 1.79 2bfyA1 LYS 180 HB3 -0.23 0.04 -0.03 -0.04 1.79 1.53 2bfyA1 LYS 180 HG2 -0.52 0.01 0.02 -0.04 1.46 0.93 2bfyA1 LYS 180 HG3 -0.95 -0.08 0.03 -0.04 1.46 0.42 2bfyA1 LYS 180 HD2 -0.13 0.00 0.05 -0.04 1.69 1.57 2bfyA1 LYS 180 HD3 -0.12 0.03 0.02 -0.04 1.68 1.56 2bfyA1 LYS 180 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2bfyA1 LYS 180 HE3 0.03 -0.03 0.03 -0.04 2.99 2.99 2bfyA1 GLU 181 H -0.06 0.33 -0.25 -0.55 8.60 8.08 2bfyA1 GLU 181 HA -0.04 0.04 0.43 -0.75 4.29 3.96 2bfyA1 GLU 181 HB2 0.07 0.07 0.07 -0.04 2.09 2.26 2bfyA1 GLU 181 HB3 0.25 0.12 0.13 -0.04 1.99 2.45 2bfyA1 GLU 181 HG2 0.22 -0.01 -0.06 -0.04 2.34 2.46 2bfyA1 GLU 181 HG3 0.64 -0.03 -0.18 -0.04 2.34 2.74 2bfyA1 LEU 182 H 0.11 0.49 -0.15 -0.55 8.37 8.29 2bfyA1 LEU 182 HA -0.54 0.03 0.27 -0.75 4.35 3.35 2bfyA1 LEU 182 HB2 -0.15 -0.05 -0.01 -0.04 1.64 1.39 2bfyA1 LEU 182 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 2bfyA1 LEU 182 HG -0.09 0.09 -0.27 -0.04 1.64 1.33 2bfyA1 LEU 182 HD13 -0.58 0.01 -0.10 -0.04 0.93 0.21 2bfyA1 LEU 182 HD23 0.14 -0.03 -0.14 -0.04 0.89 0.81 2bfyA1 GLN 183 H -0.04 0.51 -0.20 -0.55 8.47 8.20 2bfyA1 GLN 183 HA -0.01 0.08 0.42 -0.75 4.36 4.09 2bfyA1 GLN 183 HB2 0.07 -0.02 0.10 -0.04 2.15 2.26 2bfyA1 GLN 183 HB3 -0.06 0.06 0.13 -0.04 2.02 2.12 2bfyA1 GLN 183 HG2 -0.01 0.02 -0.15 -0.04 2.40 2.23 2bfyA1 GLN 183 HG3 0.03 0.00 0.06 -0.04 2.39 2.44 2bfyA1 GLN 183 HE21 0.05 -0.05 -0.02 -0.04 6.97 6.91 2bfyA1 GLN 183 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 2bfyA1 LYS 184 H -0.10 0.44 -0.24 -0.55 8.42 7.96 2bfyA1 LYS 184 HA -0.09 -0.00 0.42 -0.75 4.32 3.88 2bfyA1 LYS 184 HB2 -0.15 -0.01 0.12 -0.04 1.87 1.78 2bfyA1 LYS 184 HB3 -0.29 0.08 0.17 -0.04 1.79 1.70 2bfyA1 LYS 184 HG2 -0.45 0.01 -0.21 -0.04 1.46 0.77 2bfyA1 LYS 184 HG3 -0.15 -0.04 0.03 -0.04 1.46 1.26 2bfyA1 LYS 184 HD2 -0.13 -0.02 -0.01 -0.04 1.69 1.49 2bfyA1 LYS 184 HD3 -0.22 -0.00 -0.02 -0.04 1.68 1.39 2bfyA1 LYS 184 HE2 -0.11 -0.00 -0.03 -0.04 2.99 2.81 2bfyA1 LYS 184 HE3 -0.08 -0.02 -0.01 -0.04 2.99 2.84 2bfyA1 HIS 185 H -0.07 0.45 -0.21 -0.55 8.41 8.03 2bfyA1 HIS 185 HA -0.00 0.09 0.74 -0.75 4.63 4.70 2bfyA1 HIS 185 HB2 0.01 0.06 -0.02 -0.04 3.26 3.28 2bfyA1 HIS 185 HB3 0.04 0.04 0.10 -0.04 3.20 3.34 2bfyA1 HIS 185 HD2 0.33 -0.01 -0.07 -0.04 6.97 7.17 2bfyA1 HIS 185 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.67 2bfyA1 GLY 186 H -0.03 0.41 -0.30 -0.55 8.43 7.97 2bfyA1 GLY 186 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.85 2bfyA1 GLY 186 HA3 -0.01 0.04 0.62 -0.51 4.01 4.15 2bfyA1 ARG 187 H -0.02 0.51 -0.43 -0.55 8.46 7.98 2bfyA1 ARG 187 HA -0.16 0.11 0.44 -0.75 4.34 3.97 2bfyA1 ARG 187 HB2 0.03 0.06 -0.35 -0.04 1.90 1.60 2bfyA1 ARG 187 HB3 -0.02 0.09 -0.54 -0.04 1.80 1.29 2bfyA1 ARG 187 HG2 -0.06 -0.07 -0.09 -0.04 1.67 1.41 2bfyA1 ARG 187 HG3 -0.01 0.01 -0.31 -0.04 1.67 1.32 2bfyA1 ARG 187 HD2 -0.05 0.22 0.02 -0.04 3.22 3.36 2bfyA1 ARG 187 HD3 -0.15 -0.02 -0.10 -0.04 3.22 2.91 2bfyA1 PHE 188 H 0.02 0.80 0.26 -0.55 8.34 8.86 2bfyA1 PHE 188 HA -0.02 0.08 0.73 -0.75 4.62 4.66 2bfyA1 PHE 188 HB2 0.08 0.04 -0.03 -0.04 3.15 3.19 2bfyA1 PHE 188 HB3 -0.03 -0.15 -0.01 -0.04 3.06 2.83 2bfyA1 PHE 188 HD2 -0.11 -0.00 -0.08 -0.04 7.28 7.04 2bfyA1 PHE 188 HE2 0.02 0.00 -0.21 -0.04 7.38 7.14 2bfyA1 PHE 188 HZ 0.08 -0.00 -0.14 -0.04 7.32 7.21 2bfyA1 ASP 189 H 0.08 0.05 0.16 -0.55 8.40 8.14 2bfyA1 ASP 189 HA 0.08 0.26 0.55 -0.75 4.63 4.77 2bfyA1 ASP 189 HB2 0.01 -0.07 0.21 -0.04 2.71 2.82 2bfyA1 ASP 189 HB3 -0.01 0.14 0.13 -0.04 2.70 2.92 2bfyA1 GLU 190 H 0.09 0.19 0.18 -0.55 8.60 8.51 2bfyA1 GLU 190 HA 0.32 0.12 0.35 -0.75 4.29 4.33 2bfyA1 GLU 190 HB2 0.08 0.01 0.15 -0.04 2.09 2.29 2bfyA1 GLU 190 HB3 0.12 0.03 -0.00 -0.04 1.99 2.10 2bfyA1 GLU 190 HG2 0.50 0.01 0.07 -0.04 2.34 2.88 2bfyA1 GLU 190 HG3 0.22 0.06 0.13 -0.04 2.34 2.71 2bfyA1 GLN 191 H -0.07 0.08 -0.11 -0.55 8.47 7.82 2bfyA1 GLN 191 HA -0.24 0.29 0.42 -0.75 4.36 4.08 2bfyA1 GLN 191 HB2 -0.13 0.03 0.13 -0.04 2.15 2.14 2bfyA1 GLN 191 HB3 -0.14 -0.11 0.10 -0.04 2.02 1.83 2bfyA1 GLN 191 HG2 -0.21 -0.07 -0.24 -0.04 2.40 1.84 2bfyA1 GLN 191 HG3 -0.18 0.30 0.07 -0.04 2.39 2.54 2bfyA1 GLN 191 HE21 -0.12 0.01 -0.01 -0.04 6.97 6.81 2bfyA1 GLN 191 HE22 -0.17 -0.02 -0.06 -0.04 7.69 7.40 2bfyA1 ARG 192 H -0.17 0.05 -0.22 -0.55 8.46 7.57 2bfyA1 ARG 192 HA -0.52 0.08 0.33 -0.75 4.34 3.48 2bfyA1 ARG 192 HB2 -0.31 -0.03 0.09 -0.04 1.90 1.61 2bfyA1 ARG 192 HB3 -0.27 0.05 0.03 -0.04 1.80 1.58 2bfyA1 ARG 192 HG2 -1.14 0.03 -0.08 -0.04 1.67 0.44 2bfyA1 ARG 192 HG3 -1.31 -0.02 -0.01 -0.04 1.67 0.29 2bfyA1 ARG 192 HD2 -0.47 -0.00 0.00 -0.04 3.22 2.71 2bfyA1 ARG 192 HD3 -0.36 -0.01 0.01 -0.04 3.22 2.81 2bfyA1 SER 193 H -0.01 0.55 -0.25 -0.55 8.46 8.21 2bfyA1 SER 193 HA 0.10 0.02 0.39 -0.75 4.49 4.25 2bfyA1 SER 193 HB2 0.44 0.01 0.03 -0.04 3.95 4.39 2bfyA1 SER 193 HB3 0.58 -0.03 -0.05 -0.04 3.93 4.38 2bfyA1 ALA 194 H -0.18 0.72 -0.14 -0.55 8.40 8.26 2bfyA1 ALA 194 HA -0.09 -0.01 0.36 -0.75 4.34 3.84 2bfyA1 ALA 194 HB3 -0.97 0.03 -0.02 -0.04 1.41 0.41 2bfyA1 THR 195 H -0.25 0.62 -0.22 -0.55 8.28 7.88 2bfyA1 THR 195 HA -0.12 -0.03 0.50 -0.75 4.39 3.98 2bfyA1 THR 195 HB -0.45 0.15 0.14 -0.04 4.32 4.12 2bfyA1 THR 195 HG23 -0.18 -0.01 -0.15 -0.04 1.22 0.84 2bfyA1 PHE 196 H -0.21 0.61 -0.10 -0.55 8.34 8.09 2bfyA1 PHE 196 HA -0.02 -0.04 0.41 -0.75 4.62 4.21 2bfyA1 PHE 196 HB2 -0.14 0.17 0.16 -0.04 3.15 3.30 2bfyA1 PHE 196 HB3 0.14 -0.08 -0.03 -0.04 3.06 3.05 2bfyA1 PHE 196 HD2 -0.58 -0.09 -0.02 -0.04 7.28 6.55 2bfyA1 PHE 196 HE2 -0.86 0.10 -0.05 -0.04 7.38 6.53 2bfyA1 PHE 196 HZ -0.38 0.01 -0.05 -0.04 7.32 6.86 2bfyA1 MET 197 H 0.26 0.56 -0.24 -0.55 8.47 8.51 2bfyA1 MET 197 HA 0.26 -0.02 0.41 -0.75 4.52 4.43 2bfyA1 MET 197 HB2 0.27 0.09 0.12 -0.04 2.15 2.58 2bfyA1 MET 197 HB3 0.23 -0.05 -0.03 -0.04 2.03 2.13 2bfyA1 MET 197 HG2 0.51 0.25 0.01 -0.04 2.63 3.36 2bfyA1 MET 197 HG3 0.42 -0.05 -0.05 -0.04 2.56 2.84 2bfyA1 MET 197 HE3 0.10 0.01 -0.04 -0.04 2.10 2.13 2bfyA1 GLU 198 H 0.08 0.61 -0.11 -0.55 8.60 8.63 2bfyA1 GLU 198 HA 0.08 0.02 0.41 -0.75 4.29 4.05 2bfyA1 GLU 198 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 2bfyA1 GLU 198 HB3 0.01 0.04 0.15 -0.04 1.99 2.16 2bfyA1 GLU 198 HG2 0.04 -0.07 -0.15 -0.04 2.34 2.12 2bfyA1 GLU 198 HG3 0.03 0.01 0.07 -0.04 2.34 2.41 2bfyA1 GLU 199 H 0.10 0.55 -0.13 -0.55 8.60 8.58 2bfyA1 GLU 199 HA 0.11 0.01 0.41 -0.75 4.29 4.07 2bfyA1 GLU 199 HB2 0.17 0.07 0.19 -0.04 2.09 2.47 2bfyA1 GLU 199 HB3 0.12 0.01 0.04 -0.04 1.99 2.13 2bfyA1 GLU 199 HG2 0.07 -0.01 0.01 -0.04 2.34 2.36 2bfyA1 GLU 199 HG3 0.06 0.17 0.09 -0.04 2.34 2.61 2bfyA1 LEU 200 H 0.14 0.76 -0.05 -0.55 8.37 8.68 2bfyA1 LEU 200 HA 0.04 -0.00 0.40 -0.75 4.35 4.03 2bfyA1 LEU 200 HB2 0.13 0.04 0.08 -0.04 1.64 1.85 2bfyA1 LEU 200 HB3 0.12 0.11 0.14 -0.04 1.64 1.97 2bfyA1 LEU 200 HG 0.01 -0.06 -0.24 -0.04 1.64 1.30 2bfyA1 LEU 200 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 2bfyA1 LEU 200 HD23 0.03 0.00 -0.06 -0.04 0.89 0.83 2bfyA1 ALA 201 H 0.09 0.68 -0.16 -0.55 8.40 8.46 2bfyA1 ALA 201 HA 0.04 -0.04 0.40 -0.75 4.34 3.98 2bfyA1 ALA 201 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 2bfyA1 ASP 202 H 0.08 0.56 -0.23 -0.55 8.40 8.27 2bfyA1 ASP 202 HA 0.11 -0.01 0.46 -0.75 4.63 4.44 2bfyA1 ASP 202 HB2 0.11 0.13 0.13 -0.04 2.71 3.04 2bfyA1 ASP 202 HB3 0.20 0.09 0.16 -0.04 2.70 3.11 2bfyA1 ALA 203 H -0.02 0.60 -0.11 -0.55 8.40 8.32 2bfyA1 ALA 203 HA -0.94 0.02 0.36 -0.75 4.34 3.02 2bfyA1 ALA 203 HB3 -0.12 0.00 -0.00 -0.04 1.41 1.24 2bfyA1 LEU 204 H -0.04 0.75 -0.05 -0.55 8.37 8.49 2bfyA1 LEU 204 HA -0.03 0.01 0.51 -0.75 4.35 4.08 2bfyA1 LEU 204 HB2 -0.08 0.11 0.13 -0.04 1.64 1.76 2bfyA1 LEU 204 HB3 -0.29 -0.09 0.05 -0.04 1.64 1.26 2bfyA1 LEU 204 HG -0.05 0.15 0.06 -0.04 1.64 1.76 2bfyA1 LEU 204 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 2bfyA1 LEU 204 HD23 -0.01 -0.04 0.02 -0.04 0.89 0.82 2bfyA1 HIS 205 H 0.08 0.61 -0.27 -0.55 8.41 8.28 2bfyA1 HIS 205 HA -0.05 -0.06 0.44 -0.75 4.63 4.20 2bfyA1 HIS 205 HB2 0.02 0.02 0.10 -0.04 3.26 3.36 2bfyA1 HIS 205 HB3 0.06 0.17 0.17 -0.04 3.20 3.56 2bfyA1 HIS 205 HD2 0.06 -0.17 0.02 -0.04 6.97 6.83 2bfyA1 HIS 205 HE1 0.06 0.03 -0.03 -0.04 7.75 7.76 2bfyA1 TYR 206 H 0.19 0.54 -0.17 -0.55 8.29 8.30 2bfyA1 TYR 206 HA 0.08 0.01 0.42 -0.75 4.56 4.31 2bfyA1 TYR 206 HB2 0.14 0.00 0.12 -0.04 3.06 3.27 2bfyA1 TYR 206 HB3 -0.14 0.16 0.17 -0.04 2.98 3.13 2bfyA1 TYR 206 HD2 0.13 0.00 -0.13 -0.04 7.15 7.11 2bfyA1 TYR 206 HE2 0.08 -0.00 -0.00 -0.04 6.85 6.89 2bfyA1 CYS 207 H 0.14 0.38 -0.25 -0.55 8.50 8.21 2bfyA1 CYS 207 HA 0.10 0.06 0.41 -0.75 4.58 4.40 2bfyA1 CYS 207 HB2 0.17 0.04 0.21 -0.04 2.97 3.35 2bfyA1 CYS 207 HB3 0.26 0.04 -0.05 -0.04 2.97 3.18 2bfyA1 HIS 208 H 0.06 0.70 0.06 -0.55 8.41 8.68 2bfyA1 HIS 208 HA 0.00 0.04 0.45 -0.75 4.63 4.37 2bfyA1 HIS 208 HB2 -0.08 0.06 0.19 -0.04 3.26 3.39 2bfyA1 HIS 208 HB3 -0.03 -0.07 0.07 -0.04 3.20 3.12 2bfyA1 HIS 208 HD2 0.08 0.28 0.11 -0.04 6.97 7.40 2bfyA1 HIS 208 HE1 0.08 -0.01 0.04 -0.04 7.75 7.82 2bfyA1 GLU 209 H -0.12 0.63 -0.21 -0.55 8.60 8.34 2bfyA1 GLU 209 HA -0.08 -0.02 0.44 -0.75 4.29 3.87 2bfyA1 GLU 209 HB2 -0.18 0.16 0.12 -0.04 2.09 2.15 2bfyA1 GLU 209 HB3 -0.10 -0.05 0.08 -0.04 1.99 1.88 2bfyA1 GLU 209 HG2 -0.62 0.11 0.05 -0.04 2.34 1.85 2bfyA1 GLU 209 HG3 -0.07 -0.05 0.01 -0.04 2.34 2.19 2bfyA1 ARG 210 H -0.08 0.38 -0.61 -0.55 8.46 7.60 2bfyA1 ARG 210 HA -0.08 0.13 0.82 -0.75 4.34 4.45 2bfyA1 ARG 210 HB2 -0.15 0.10 0.14 -0.04 1.90 1.95 2bfyA1 ARG 210 HB3 -0.18 -0.06 0.16 -0.04 1.80 1.68 2bfyA1 ARG 210 HG2 -0.17 -0.04 0.01 -0.04 1.67 1.43 2bfyA1 ARG 210 HG3 -0.26 -0.05 -0.27 -0.04 1.67 1.06 2bfyA1 ARG 210 HD2 -0.61 0.09 -0.01 -0.04 3.22 2.65 2bfyA1 ARG 210 HD3 -0.20 0.00 0.01 -0.04 3.22 3.00 2bfyA1 LYS 211 H 0.00 0.49 -0.19 -0.55 8.42 8.17 2bfyA1 LYS 211 HA 0.03 0.02 0.29 -0.75 4.32 3.91 2bfyA1 LYS 211 HB2 0.22 0.18 -0.14 -0.04 1.87 2.09 2bfyA1 LYS 211 HB3 0.17 -0.11 -0.11 -0.04 1.79 1.69 2bfyA1 LYS 211 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 2bfyA1 LYS 211 HG3 0.04 0.01 -0.22 -0.04 1.46 1.25 2bfyA1 LYS 211 HD2 0.09 -0.07 -0.02 -0.04 1.69 1.65 2bfyA1 LYS 211 HD3 0.03 0.03 0.13 -0.04 1.68 1.83 2bfyA1 LYS 211 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 2bfyA1 LYS 211 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 2bfyA1 VAL 212 H 0.05 0.54 -0.21 -0.55 8.24 8.08 2bfyA1 VAL 212 HA 0.11 0.28 0.97 -0.75 4.13 4.73 2bfyA1 VAL 212 HB 0.11 -0.00 0.03 -0.04 2.12 2.22 2bfyA1 VAL 212 HG13 0.22 -0.04 -0.34 -0.04 0.97 0.77 2bfyA1 VAL 212 HG23 -0.06 0.04 -0.16 -0.04 0.95 0.73 2bfyA1 ILE 213 H 0.13 0.70 0.27 -0.55 8.25 8.80 2bfyA1 ILE 213 HA 0.18 0.09 0.82 -0.75 4.18 4.51 2bfyA1 ILE 213 HB 0.12 0.06 0.00 -0.04 1.89 2.03 2bfyA1 ILE 213 HG12 -0.10 -0.05 -0.15 -0.04 1.49 1.15 2bfyA1 ILE 213 HG13 0.04 0.12 -0.19 -0.04 1.21 1.13 2bfyA1 ILE 213 HG23 0.11 -0.03 -0.09 -0.04 0.93 0.89 2bfyA1 ILE 213 HD13 0.04 0.01 -0.24 -0.04 0.88 0.65 2bfyA1 HIS 214 H 0.33 0.09 0.09 -0.55 8.41 8.37 2bfyA1 HIS 214 HA 0.15 0.18 0.54 -0.75 4.63 4.75 2bfyA1 HIS 214 HB2 0.08 0.10 0.03 -0.04 3.26 3.43 2bfyA1 HIS 214 HB3 0.06 -0.11 0.11 -0.04 3.20 3.22 2bfyA1 HIS 214 HD2 -0.81 0.06 -0.04 -0.04 6.97 6.13 2bfyA1 HIS 214 HE1 -0.10 0.17 -0.28 -0.04 7.75 7.49 2bfyA1 ARG 215 H 0.22 0.02 -0.02 -0.55 8.46 8.13 2bfyA1 ARG 215 HA 0.08 -0.01 0.19 -0.75 4.34 3.84 2bfyA1 ARG 215 HB2 0.11 0.32 -0.23 -0.04 1.90 2.05 2bfyA1 ARG 215 HB3 -0.05 0.01 -0.02 -0.04 1.80 1.70 2bfyA1 ARG 215 HG2 0.07 -0.12 -0.21 -0.04 1.67 1.37 2bfyA1 ARG 215 HG3 0.12 0.02 -0.77 -0.04 1.67 1.00 2bfyA1 ARG 215 HD2 0.03 -0.03 -0.13 -0.04 3.22 3.05 2bfyA1 ARG 215 HD3 0.25 -0.05 -0.18 -0.04 3.22 3.20 2bfyA1 ASP 216 H 0.57 0.04 -0.57 -0.55 8.40 7.89 2bfyA1 ASP 216 HA 0.08 0.18 0.50 -0.75 4.63 4.64 2bfyA1 ASP 216 HB2 0.30 0.10 -0.32 -0.04 2.71 2.75 2bfyA1 ASP 216 HB3 0.22 -0.04 -0.05 -0.04 2.70 2.79 2bfyA1 ILE 217 H 0.12 0.10 -0.08 -0.55 8.25 7.84 2bfyA1 ILE 217 HA -0.19 0.08 0.54 -0.75 4.18 3.86 2bfyA1 ILE 217 HB 0.03 -0.00 0.04 -0.04 1.89 1.92 2bfyA1 ILE 217 HG12 -0.07 -0.20 -0.02 -0.04 1.49 1.16 2bfyA1 ILE 217 HG13 -0.09 0.07 -0.01 -0.04 1.21 1.14 2bfyA1 ILE 217 HG23 -0.07 0.02 -0.22 -0.04 0.93 0.62 2bfyA1 ILE 217 HD13 -0.63 0.03 -0.05 -0.04 0.88 0.20 2bfyA1 LYS 218 H -0.18 0.34 0.22 -0.55 8.42 8.25 2bfyA1 LYS 218 HA -0.68 0.16 0.32 -0.75 4.32 3.36 2bfyA1 LYS 218 HB2 -0.62 -0.00 0.03 -0.04 1.87 1.24 2bfyA1 LYS 218 HB3 -0.95 0.16 -0.10 -0.04 1.79 0.86 2bfyA1 LYS 218 HG2 -0.16 0.21 -0.27 -0.04 1.46 1.20 2bfyA1 LYS 218 HG3 -0.16 -0.24 -0.22 -0.04 1.46 0.79 2bfyA1 LYS 218 HD2 -0.16 -0.02 -0.10 -0.04 1.69 1.37 2bfyA1 LYS 218 HD3 -0.18 0.01 -0.15 -0.04 1.68 1.32 2bfyA1 LYS 218 HE2 -0.00 0.06 -0.13 -0.04 2.99 2.88 2bfyA1 LYS 218 HE3 -0.05 -0.05 -0.14 -0.04 2.99 2.71 2bfyA1 PRO 219 HA 0.09 0.09 0.34 -0.51 4.44 4.45 2bfyA1 PRO 219 HB2 0.13 0.00 0.05 -0.04 2.28 2.42 2bfyA1 PRO 219 HB3 0.22 0.06 -0.02 -0.04 2.02 2.24 2bfyA1 PRO 219 HG2 0.14 0.13 -0.01 -0.04 2.03 2.25 2bfyA1 PRO 219 HG3 0.13 0.08 -0.00 -0.04 2.03 2.20 2bfyA1 PRO 219 HD2 -0.09 0.10 0.12 -0.04 3.68 3.76 2bfyA1 PRO 219 HD3 -0.07 0.17 0.12 -0.04 3.65 3.82 2bfyA1 GLU 220 H -0.05 0.14 -0.20 -0.55 8.60 7.94 2bfyA1 GLU 220 HA 0.10 0.00 0.39 -0.75 4.29 4.02 2bfyA1 GLU 220 HB2 -0.10 0.02 -0.03 -0.04 2.09 1.93 2bfyA1 GLU 220 HB3 -0.15 0.04 0.06 -0.04 1.99 1.89 2bfyA1 GLU 220 HG2 -0.41 0.05 0.00 -0.04 2.34 1.94 2bfyA1 GLU 220 HG3 -0.37 -0.04 0.01 -0.04 2.34 1.89 2bfyA1 ASN 221 H -0.04 0.41 -0.36 -0.55 8.53 7.99 2bfyA1 ASN 221 HA 0.00 0.17 0.82 -0.75 4.76 5.00 2bfyA1 ASN 221 HB2 -0.05 0.05 0.17 -0.04 2.88 3.01 2bfyA1 ASN 221 HB3 -0.02 -0.09 0.24 -0.04 2.79 2.88 2bfyA1 ASN 221 HD21 0.08 -0.09 -0.05 -0.04 7.03 6.93 2bfyA1 ASN 221 HD22 0.08 0.62 0.12 -0.04 7.74 8.53 2bfyA1 LEU 222 H 0.02 0.45 -0.13 -0.55 8.37 8.16 2bfyA1 LEU 222 HA -0.02 0.24 1.10 -0.75 4.35 4.92 2bfyA1 LEU 222 HB2 -0.02 -0.00 0.14 -0.04 1.64 1.71 2bfyA1 LEU 222 HB3 -0.06 0.03 0.04 -0.04 1.64 1.61 2bfyA1 LEU 222 HG -0.05 0.02 -0.14 -0.04 1.64 1.43 2bfyA1 LEU 222 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 2bfyA1 LEU 222 HD23 -0.09 0.00 -0.12 -0.04 0.89 0.64 2bfyA1 LEU 223 H 0.00 0.66 0.36 -0.55 8.37 8.85 2bfyA1 LEU 223 HA 0.01 0.16 0.86 -0.75 4.35 4.62 2bfyA1 LEU 223 HB2 0.02 0.00 -0.03 -0.04 1.64 1.59 2bfyA1 LEU 223 HB3 -0.00 0.01 0.05 -0.04 1.64 1.66 2bfyA1 LEU 223 HG 0.03 -0.04 -0.27 -0.04 1.64 1.32 2bfyA1 LEU 223 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.85 2bfyA1 LEU 223 HD23 0.04 0.00 -0.20 -0.04 0.89 0.70 2bfyA1 MET 224 H -0.02 0.41 0.09 -0.55 8.47 8.40 2bfyA1 MET 224 HA 0.02 0.38 0.75 -0.75 4.52 4.92 2bfyA1 MET 224 HB2 -0.01 0.01 -0.20 -0.04 2.15 1.91 2bfyA1 MET 224 HB3 0.03 -0.04 -0.22 -0.04 2.03 1.75 2bfyA1 MET 224 HG2 0.04 0.06 -0.31 -0.04 2.63 2.38 2bfyA1 MET 224 HG3 -0.02 -0.11 -0.55 -0.04 2.56 1.85 2bfyA1 MET 224 HE3 0.02 0.02 -0.29 -0.04 2.10 1.81 2bfyA1 GLY 225 H 0.02 0.66 0.03 -0.55 8.43 8.60 2bfyA1 GLY 225 HA2 -0.03 0.10 0.43 -0.51 4.01 4.01 2bfyA1 GLY 225 HA3 0.02 0.07 0.36 -0.51 4.01 3.96 2bfyA1 TYR 226 H 0.12 0.23 0.19 -0.55 8.29 8.27 2bfyA1 TYR 226 HA -0.06 0.09 0.42 -0.75 4.56 4.25 2bfyA1 TYR 226 HB2 -0.03 0.04 0.18 -0.04 3.06 3.22 2bfyA1 TYR 226 HB3 -0.01 -0.01 0.16 -0.04 2.98 3.07 2bfyA1 TYR 226 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.08 2bfyA1 TYR 226 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2bfyA1 LYS 227 H 0.03 0.03 -0.20 -0.55 8.42 7.72 2bfyA1 LYS 227 HA -0.23 0.26 0.76 -0.75 4.32 4.36 2bfyA1 LYS 227 HB2 0.01 -0.03 0.05 -0.04 1.87 1.85 2bfyA1 LYS 227 HB3 -0.06 0.05 0.16 -0.04 1.79 1.90 2bfyA1 LYS 227 HG2 -0.10 0.06 -0.02 -0.04 1.46 1.35 2bfyA1 LYS 227 HG3 0.11 -0.05 -0.10 -0.04 1.46 1.39 2bfyA1 LYS 227 HD2 0.03 0.02 -0.04 -0.04 1.69 1.65 2bfyA1 LYS 227 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.63 2bfyA1 LYS 227 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 2bfyA1 LYS 227 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.02 2bfyA1 GLY 228 H -0.07 0.52 -0.62 -0.55 8.43 7.72 2bfyA1 GLY 228 HA2 -0.02 0.07 0.13 -0.51 4.01 3.68 2bfyA1 GLY 228 HA3 -0.08 0.11 0.41 -0.51 4.01 3.95 2bfyA1 GLU 229 H 0.01 -0.09 -0.31 -0.55 8.60 7.66 2bfyA1 GLU 229 HA 0.06 0.09 0.37 -0.75 4.29 4.05 2bfyA1 GLU 229 HB2 0.06 0.15 0.01 -0.04 2.09 2.27 2bfyA1 GLU 229 HB3 0.02 0.08 0.04 -0.04 1.99 2.09 2bfyA1 GLU 229 HG2 0.04 -0.20 0.08 -0.04 2.34 2.21 2bfyA1 GLU 229 HG3 0.04 0.21 0.03 -0.04 2.34 2.58 2bfyA1 LEU 230 H 0.20 0.06 0.18 -0.55 8.37 8.26 2bfyA1 LEU 230 HA 0.03 0.19 0.51 -0.75 4.35 4.32 2bfyA1 LEU 230 HB2 0.23 -0.01 0.16 -0.04 1.64 1.98 2bfyA1 LEU 230 HB3 0.14 -0.06 0.08 -0.04 1.64 1.77 2bfyA1 LEU 230 HG -0.05 -0.00 -0.03 -0.04 1.64 1.52 2bfyA1 LEU 230 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 2bfyA1 LEU 230 HD23 0.04 -0.00 -0.36 -0.04 0.89 0.53 2bfyA1 LYS 231 H 0.01 0.40 0.22 -0.55 8.42 8.49 2bfyA1 LYS 231 HA 0.06 0.19 0.49 -0.75 4.32 4.31 2bfyA1 LYS 231 HB2 0.03 -0.16 -0.11 -0.04 1.87 1.59 2bfyA1 LYS 231 HB3 0.05 -0.02 -0.26 -0.04 1.79 1.52 2bfyA1 LYS 231 HG2 0.04 0.17 -0.59 -0.04 1.46 1.03 2bfyA1 LYS 231 HG3 0.02 -0.12 -0.35 -0.04 1.46 0.97 2bfyA1 LYS 231 HD2 0.05 -0.07 -0.27 -0.04 1.69 1.36 2bfyA1 LYS 231 HD3 0.06 0.16 -0.16 -0.04 1.68 1.70 2bfyA1 LYS 231 HE2 0.05 -0.05 -0.07 -0.04 2.99 2.87 2bfyA1 LYS 231 HE3 0.04 -0.16 -0.07 -0.04 2.99 2.76 2bfyA1 ILE 232 H 0.05 0.69 0.23 -0.55 8.25 8.68 2bfyA1 ILE 232 HA -0.07 0.06 0.68 -0.75 4.18 4.09 2bfyA1 ILE 232 HB 0.09 -0.01 0.23 -0.04 1.89 2.15 2bfyA1 ILE 232 HG12 -0.14 -0.05 0.03 -0.04 1.49 1.29 2bfyA1 ILE 232 HG13 -0.02 0.20 0.11 -0.04 1.21 1.46 2bfyA1 ILE 232 HG23 -0.47 -0.02 -0.06 -0.04 0.93 0.35 2bfyA1 ILE 232 HD13 -0.13 -0.01 -0.04 -0.04 0.88 0.66 2bfyA1 ALA 233 H -0.01 0.69 0.45 -0.55 8.40 8.98 2bfyA1 ALA 233 HA 0.15 0.22 0.99 -0.75 4.34 4.94 2bfyA1 ALA 233 HB3 0.05 -0.00 -0.06 -0.04 1.41 1.35 2bfyA1 ASP 234 H -0.04 0.25 0.17 -0.55 8.40 8.24 2bfyA1 ASP 234 HA 0.11 0.18 0.86 -0.75 4.63 5.03 2bfyA1 ASP 234 HB2 0.03 0.08 -0.07 -0.04 2.71 2.71 2bfyA1 ASP 234 HB3 0.02 0.00 0.11 -0.04 2.70 2.80 2bfyA1 PHE 235 H 0.16 0.19 0.08 -0.55 8.34 8.21 2bfyA1 PHE 235 HA -0.15 0.18 0.78 -0.75 4.62 4.68 2bfyA1 PHE 235 HB2 -0.01 0.05 0.03 -0.04 3.15 3.18 2bfyA1 PHE 235 HB3 -0.02 0.03 0.16 -0.04 3.06 3.18 2bfyA1 PHE 235 HD2 0.06 -0.04 -0.26 -0.04 7.28 7.00 2bfyA1 PHE 235 HE2 0.14 0.07 -0.16 -0.04 7.38 7.39 2bfyA1 PHE 235 HZ 0.11 -0.01 -0.10 -0.04 7.32 7.28 2bfyA1 GLY 236 H -0.05 0.09 -0.07 -0.55 8.43 7.86 2bfyA1 GLY 236 HA2 -0.17 0.08 0.33 -0.51 4.01 3.74 2bfyA1 GLY 236 HA3 -0.25 0.02 0.27 -0.51 4.01 3.54 2bfyA1 TRP 237 H 0.00 0.04 -0.29 -0.55 7.97 7.17 2bfyA1 TRP 237 HA -0.02 0.23 0.85 -0.75 4.62 4.92 2bfyA1 TRP 237 HB2 -0.09 -0.05 -0.15 -0.04 3.23 2.90 2bfyA1 TRP 237 HB3 -0.03 0.03 -0.01 -0.04 3.23 3.18 2bfyA1 TRP 237 HD1 -0.02 -0.04 -0.10 -0.04 7.22 7.01 2bfyA1 TRP 237 HE1 0.01 0.03 -0.01 -0.04 10.20 10.18 2bfyA1 TRP 237 HE3 0.01 0.05 0.04 -0.04 7.59 7.64 2bfyA1 TRP 237 HZ2 0.02 -0.02 0.03 -0.04 7.44 7.44 2bfyA1 TRP 237 HZ3 0.01 0.02 0.01 -0.04 7.13 7.13 2bfyA1 TRP 237 HH2 0.02 0.01 0.04 -0.04 7.19 7.22 2bfyA1 SER 238 H 0.03 0.17 -0.31 -0.55 8.46 7.80 2bfyA1 SER 238 HA 0.09 0.24 0.42 -0.75 4.49 4.48 2bfyA1 SER 238 HB2 0.19 0.07 0.06 -0.04 3.95 4.24 2bfyA1 SER 238 HB3 0.23 -0.00 -0.01 -0.04 3.93 4.10 2bfyA1 VAL 239 H 0.14 0.47 0.28 -0.55 8.24 8.57 2bfyA1 VAL 239 HA 0.11 0.13 0.74 -0.75 4.13 4.36 2bfyA1 VAL 239 HB 0.12 0.11 -0.22 -0.04 2.12 2.09 2bfyA1 VAL 239 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 2bfyA1 VAL 239 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.72 2bfyA1 HIS 240 H 0.16 0.18 0.11 -0.55 8.41 8.31 2bfyA1 HIS 240 HA 0.03 0.26 0.83 -0.75 4.63 5.00 2bfyA1 HIS 240 HB2 0.02 -0.01 0.06 -0.04 3.26 3.30 2bfyA1 HIS 240 HB3 0.01 -0.07 0.20 -0.04 3.20 3.30 2bfyA1 HIS 240 HD2 0.00 0.21 -0.03 -0.04 6.97 7.11 2bfyA1 HIS 240 HE1 -0.03 -0.05 -0.01 -0.04 7.75 7.62 2bfyA1 ALA 241 H 0.17 0.72 0.14 -0.55 8.40 8.89 2bfyA1 ALA 241 HA -0.04 0.15 0.91 -0.75 4.34 4.60 2bfyA1 ALA 241 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 2bfyA1 PRO 242 HA -0.01 0.08 0.39 -0.51 4.44 4.40 2bfyA1 PRO 242 HB2 -0.12 -0.07 0.06 -0.04 2.28 2.10 2bfyA1 PRO 242 HB3 -0.10 0.02 0.06 -0.04 2.02 1.96 2bfyA1 PRO 242 HG2 -0.44 0.01 0.02 -0.04 2.03 1.58 2bfyA1 PRO 242 HG3 -0.79 0.08 -0.01 -0.04 2.03 1.27 2bfyA1 PRO 242 HD2 -0.20 0.05 0.11 -0.04 3.68 3.60 2bfyA1 PRO 242 HD3 -0.39 0.22 -0.78 -0.04 3.65 2.67 2bfyA1 SER 243 H -0.06 0.04 -0.20 -0.55 8.46 7.69 2bfyA1 SER 243 HA -0.03 0.27 1.02 -0.75 4.49 5.00 2bfyA1 SER 243 HB2 -0.03 -0.01 0.01 -0.04 3.95 3.87 2bfyA1 SER 243 HB3 -0.03 0.04 -0.19 -0.04 3.93 3.71 2bfyA1 LEU 244 H -0.05 0.02 0.11 -0.55 8.37 7.91 2bfyA1 LEU 244 HA -0.04 -0.03 0.40 -0.75 4.35 3.92 2bfyA1 LEU 244 HB2 -0.05 -0.04 0.14 -0.04 1.64 1.65 2bfyA1 LEU 244 HB3 -0.05 0.16 0.06 -0.04 1.64 1.77 2bfyA1 LEU 244 HG -0.04 -0.00 0.07 -0.04 1.64 1.63 2bfyA1 LEU 244 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.89 2bfyA1 LEU 244 HD23 -0.03 0.00 0.03 -0.04 0.89 0.85 2bfyA1 ARG 245 H -0.06 -0.01 0.17 -0.55 8.46 8.02 2bfyA1 ARG 245 HA -0.10 0.10 0.50 -0.75 4.34 4.08 2bfyA1 ARG 245 HB2 -0.08 -0.03 0.02 -0.04 1.90 1.76 2bfyA1 ARG 245 HB3 -0.11 0.03 0.13 -0.04 1.80 1.81 2bfyA1 ARG 245 HG2 -0.05 -0.05 0.11 -0.04 1.67 1.64 2bfyA1 ARG 245 HG3 -0.05 -0.02 0.02 -0.04 1.67 1.58 2bfyA1 ARG 245 HD2 -0.05 -0.04 -0.09 -0.04 3.22 3.00 2bfyA1 ARG 245 HD3 -0.05 0.09 0.01 -0.04 3.22 3.22 2bfyA1 ARG 246 H -0.33 0.57 0.38 -0.55 8.46 8.53 2bfyA1 ARG 246 HA -0.19 0.18 0.88 -0.75 4.34 4.47 2bfyA1 ARG 246 HB2 -1.12 0.01 0.03 -0.04 1.90 0.77 2bfyA1 ARG 246 HB3 -0.45 -0.02 -0.01 -0.04 1.80 1.27 2bfyA1 ARG 246 HG2 -0.15 0.09 -0.27 -0.04 1.67 1.30 2bfyA1 ARG 246 HG3 -0.08 -0.04 -0.12 -0.04 1.67 1.40 2bfyA1 ARG 246 HD2 0.00 0.00 -0.06 -0.04 3.22 3.12 2bfyA1 ARG 246 HD3 -0.08 -0.05 0.04 -0.04 3.22 3.08 2bfyA1 ARG 247 H -0.10 0.14 0.07 -0.55 8.46 8.02 2bfyA1 ARG 247 HA -0.05 0.32 0.87 -0.75 4.34 4.73 2bfyA1 ARG 247 HB2 -0.06 -0.04 -0.17 -0.04 1.90 1.60 2bfyA1 ARG 247 HB3 -0.03 0.00 0.06 -0.04 1.80 1.80 2bfyA1 ARG 247 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.54 2bfyA1 ARG 247 HG3 -0.02 0.05 0.05 -0.04 1.67 1.71 2bfyA1 ARG 247 HD2 -0.03 0.16 -0.10 -0.04 3.22 3.21 2bfyA1 ARG 247 HD3 -0.04 -0.11 -0.12 -0.04 3.22 2.92 2bfyA1 MET 249 HA -0.19 -0.10 0.08 -0.75 4.52 3.56 2bfyA1 MET 249 HB2 -0.09 0.09 0.20 -0.04 2.15 2.31 2bfyA1 MET 249 HB3 -0.11 -0.07 0.12 -0.04 2.03 1.92 2bfyA1 MET 249 HG2 -0.18 -0.05 -0.28 -0.04 2.63 2.07 2bfyA1 MET 249 HG3 -0.19 -0.03 -0.11 -0.04 2.56 2.19 2bfyA1 MET 249 HE3 -0.09 0.01 -0.01 -0.04 2.10 1.96 2bfyA1 CYS 250 H -0.40 0.21 0.12 -0.55 8.50 7.89 2bfyA1 CYS 250 HA -1.00 0.14 0.63 -0.75 4.58 3.59 2bfyA1 CYS 250 HB2 -2.90 -0.11 0.10 -0.04 2.97 0.02 2bfyA1 CYS 250 HB3 -1.42 0.15 -0.12 -0.04 2.97 1.54 2bfyA1 GLY 251 H -1.38 0.15 0.15 -0.55 8.43 6.80 2bfyA1 GLY 251 HA2 -0.24 0.01 0.32 -0.51 4.01 3.59 2bfyA1 GLY 251 HA3 -0.24 0.23 0.90 -0.51 4.01 4.39 2bfyA1 THR 252 H -0.01 0.25 0.05 -0.55 8.28 8.02 2bfyA1 THR 252 HA 0.02 0.21 0.93 -0.75 4.39 4.79 2bfyA1 THR 252 HB 0.05 -0.01 -0.02 -0.04 4.32 4.30 2bfyA1 THR 252 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.14 2bfyA1 LEU 253 H 0.02 0.19 0.08 -0.55 8.37 8.11 2bfyA1 LEU 253 HA 0.01 0.11 0.27 -0.75 4.35 3.99 2bfyA1 LEU 253 HB2 -0.10 0.04 0.11 -0.04 1.64 1.65 2bfyA1 LEU 253 HB3 -0.05 -0.08 0.10 -0.04 1.64 1.58 2bfyA1 LEU 253 HG -0.07 0.06 -0.36 -0.04 1.64 1.23 2bfyA1 LEU 253 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 2bfyA1 LEU 253 HD23 -0.61 -0.00 -0.06 -0.04 0.89 0.18 2bfyA1 ASP 254 H 0.09 0.06 -0.14 -0.55 8.40 7.87 2bfyA1 ASP 254 HA 0.07 0.15 0.36 -0.75 4.63 4.46 2bfyA1 ASP 254 HB2 0.15 -0.04 0.01 -0.04 2.71 2.80 2bfyA1 ASP 254 HB3 -0.05 -0.00 0.01 -0.04 2.70 2.62 2bfyA1 TYR 255 H 0.25 0.43 -0.42 -0.55 8.29 8.00 2bfyA1 TYR 255 HA 0.17 0.16 0.72 -0.75 4.56 4.87 2bfyA1 TYR 255 HB2 0.03 -0.05 0.04 -0.04 3.06 3.04 2bfyA1 TYR 255 HB3 0.07 -0.02 0.08 -0.04 2.98 3.08 2bfyA1 TYR 255 HD2 0.01 -0.07 -0.05 -0.04 7.15 7.01 2bfyA1 TYR 255 HE2 -0.06 -0.02 -0.10 -0.04 6.85 6.63 2bfyA1 LEU 256 H 0.07 0.32 -0.20 -0.55 8.37 8.01 2bfyA1 LEU 256 HA -0.08 0.06 0.41 -0.75 4.35 3.99 2bfyA1 LEU 256 HB2 -0.18 0.02 0.01 -0.04 1.64 1.44 2bfyA1 LEU 256 HB3 -0.25 0.02 -0.05 -0.04 1.64 1.31 2bfyA1 LEU 256 HG -0.05 0.03 -0.32 -0.04 1.64 1.25 2bfyA1 LEU 256 HD13 -0.15 -0.01 -0.13 -0.04 0.93 0.61 2bfyA1 LEU 256 HD23 -0.17 -0.03 -0.29 -0.04 0.89 0.36 2bfyA1 PRO 257 HA -2.31 0.23 0.55 -0.51 4.44 2.40 2bfyA1 PRO 257 HB2 -0.67 -0.06 0.09 -0.04 2.28 1.61 2bfyA1 PRO 257 HB3 -0.69 0.07 0.17 -0.04 2.02 1.53 2bfyA1 PRO 257 HG2 -0.39 -0.14 0.08 -0.04 2.03 1.54 2bfyA1 PRO 257 HG3 -0.26 -0.02 0.14 -0.04 2.03 1.86 2bfyA1 PRO 257 HD2 -0.27 0.08 0.24 -0.04 3.68 3.69 2bfyA1 PRO 257 HD3 -0.12 0.26 0.24 -0.04 3.65 3.99 2bfyA1 PRO 258 HA -0.47 0.06 0.34 -0.51 4.44 3.85 2bfyA1 PRO 258 HB2 -0.80 0.05 0.09 -0.04 2.28 1.58 2bfyA1 PRO 258 HB3 -0.38 0.05 0.06 -0.04 2.02 1.71 2bfyA1 PRO 258 HG2 -0.68 0.08 0.06 -0.04 2.03 1.45 2bfyA1 PRO 258 HG3 -0.72 0.17 -0.08 -0.04 2.03 1.37 2bfyA1 PRO 258 HD2 -1.33 0.12 0.20 -0.04 3.68 2.63 2bfyA1 PRO 258 HD3 -3.23 0.17 0.19 -0.04 3.65 0.74 2bfyA1 GLU 259 H -0.52 0.16 -0.17 -0.55 8.60 7.53 2bfyA1 GLU 259 HA -0.26 0.07 0.31 -0.75 4.29 3.65 2bfyA1 GLU 259 HB2 -0.14 0.14 -0.02 -0.04 2.09 2.03 2bfyA1 GLU 259 HB3 -0.26 0.02 0.10 -0.04 1.99 1.82 2bfyA1 GLU 259 HG2 -0.24 -0.01 -0.13 -0.04 2.34 1.93 2bfyA1 GLU 259 HG3 -0.09 -0.03 -0.02 -0.04 2.34 2.17 2bfyA1 MET 260 H -0.34 0.25 -0.41 -0.55 8.47 7.43 2bfyA1 MET 260 HA -0.15 0.21 0.54 -0.75 4.52 4.37 2bfyA1 MET 260 HB2 -0.31 0.09 0.09 -0.04 2.15 1.99 2bfyA1 MET 260 HB3 -0.24 0.00 -0.06 -0.04 2.03 1.69 2bfyA1 MET 260 HG2 -0.25 0.10 -0.09 -0.04 2.63 2.34 2bfyA1 MET 260 HG3 -0.38 -0.11 -0.07 -0.04 2.56 1.96 2bfyA1 MET 260 HE3 -0.77 -0.03 -0.04 -0.04 2.10 1.22 2bfyA1 ILE 261 H -0.32 0.34 -0.09 -0.55 8.25 7.63 2bfyA1 ILE 261 HA -0.26 0.01 0.33 -0.75 4.18 3.50 2bfyA1 ILE 261 HB -0.31 0.10 0.12 -0.04 1.89 1.76 2bfyA1 ILE 261 HG12 -0.91 -0.07 -0.00 -0.04 1.49 0.47 2bfyA1 ILE 261 HG13 -0.41 -0.02 -0.06 -0.04 1.21 0.67 2bfyA1 ILE 261 HG23 -0.22 -0.01 -0.11 -0.04 0.93 0.55 2bfyA1 ILE 261 HD13 -0.38 0.01 -0.10 -0.04 0.88 0.38 2bfyA1 GLU 262 H -0.19 0.47 -0.29 -0.55 8.60 8.05 2bfyA1 GLU 262 HA -0.07 0.10 0.57 -0.75 4.29 4.13 2bfyA1 GLU 262 HB2 -0.12 -0.00 0.01 -0.04 2.09 1.93 2bfyA1 GLU 262 HB3 -0.06 -0.05 0.11 -0.04 1.99 1.94 2bfyA1 GLU 262 HG2 -0.06 -0.03 -0.06 -0.04 2.34 2.15 2bfyA1 GLU 262 HG3 -0.14 0.14 0.01 -0.04 2.34 2.31 2bfyA1 GLY 263 H -0.10 0.44 -0.52 -0.55 8.43 7.71 2bfyA1 GLY 263 HA2 -0.05 0.09 0.34 -0.51 4.01 3.88 2bfyA1 GLY 263 HA3 -0.04 -0.03 0.42 -0.51 4.01 3.85 2bfyA1 LYS 264 H -0.08 0.34 -0.09 -0.55 8.42 8.04 2bfyA1 LYS 264 HA -0.04 0.06 0.68 -0.75 4.32 4.26 2bfyA1 LYS 264 HB2 -0.09 0.03 0.09 -0.04 1.87 1.85 2bfyA1 LYS 264 HB3 -0.05 -0.09 0.18 -0.04 1.79 1.79 2bfyA1 LYS 264 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.35 2bfyA1 LYS 264 HG3 -0.07 0.04 -0.13 -0.04 1.46 1.27 2bfyA1 LYS 264 HD2 -0.13 -0.05 0.01 -0.04 1.69 1.48 2bfyA1 LYS 264 HD3 -0.05 -0.04 0.03 -0.04 1.68 1.58 2bfyA1 LYS 264 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.92 2bfyA1 LYS 264 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.94 2bfyA1 THR 265 H -0.04 -0.01 0.17 -0.55 8.28 7.85 2bfyA1 THR 265 HA -0.07 0.32 0.69 -0.75 4.39 4.58 2bfyA1 THR 265 HB -0.10 -0.03 0.10 -0.04 4.32 4.24 2bfyA1 THR 265 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.10 2bfyA1 HIS 266 H -0.31 0.52 0.36 -0.55 8.41 8.43 2bfyA1 HIS 266 HA -0.07 0.15 0.80 -0.75 4.63 4.75 2bfyA1 HIS 266 HB2 -0.08 -0.12 0.11 -0.04 3.26 3.12 2bfyA1 HIS 266 HB3 -0.11 0.11 -0.23 -0.04 3.20 2.93 2bfyA1 HIS 266 HD2 -0.04 0.03 -0.26 -0.04 6.97 6.66 2bfyA1 HIS 266 HE1 -0.07 0.03 -0.18 -0.04 7.75 7.48 2bfyA1 ASP 267 H 0.09 0.10 0.15 -0.55 8.40 8.20 2bfyA1 ASP 267 HA -0.02 0.30 0.79 -0.75 4.63 4.94 2bfyA1 ASP 267 HB2 -0.03 -0.01 0.21 -0.04 2.71 2.84 2bfyA1 ASP 267 HB3 -0.03 0.12 -0.07 -0.04 2.70 2.68 2bfyA1 GLU 268 H -0.05 0.29 0.15 -0.55 8.60 8.44 2bfyA1 GLU 268 HA -0.07 0.07 0.39 -0.75 4.29 3.92 2bfyA1 GLU 268 HB2 -1.01 0.02 0.14 -0.04 2.09 1.19 2bfyA1 GLU 268 HB3 -0.27 0.13 0.11 -0.04 1.99 1.92 2bfyA1 GLU 268 HG2 -0.10 -0.03 -0.24 -0.04 2.34 1.93 2bfyA1 GLU 268 HG3 -0.24 0.08 0.01 -0.04 2.34 2.15 2bfyA1 LYS 269 H 0.02 0.08 -0.42 -0.55 8.42 7.55 2bfyA1 LYS 269 HA 0.13 0.08 0.42 -0.75 4.32 4.20 2bfyA1 LYS 269 HB2 0.05 -0.03 0.02 -0.04 1.87 1.87 2bfyA1 LYS 269 HB3 0.09 0.14 0.14 -0.04 1.79 2.12 2bfyA1 LYS 269 HG2 0.09 0.06 -0.02 -0.04 1.46 1.55 2bfyA1 LYS 269 HG3 0.04 -0.12 -0.02 -0.04 1.46 1.32 2bfyA1 LYS 269 HD2 0.04 -0.08 -0.16 -0.04 1.69 1.44 2bfyA1 LYS 269 HD3 0.07 0.36 -0.36 -0.04 1.68 1.71 2bfyA1 LYS 269 HE2 0.04 0.02 -0.06 -0.04 2.99 2.95 2bfyA1 LYS 269 HE3 0.06 0.04 -0.03 -0.04 2.99 3.01 2bfyA1 VAL 270 H 0.06 0.45 -0.31 -0.55 8.24 7.90 2bfyA1 VAL 270 HA 0.04 0.11 0.57 -0.75 4.13 4.10 2bfyA1 VAL 270 HB -0.08 0.04 0.08 -0.04 2.12 2.13 2bfyA1 VAL 270 HG13 -0.18 0.01 0.07 -0.04 0.97 0.83 2bfyA1 VAL 270 HG23 0.02 0.05 -0.02 -0.04 0.95 0.95 2bfyA1 ASP 271 H 0.17 0.49 -0.12 -0.55 8.40 8.39 2bfyA1 ASP 271 HA 0.17 -0.01 0.40 -0.75 4.63 4.44 2bfyA1 ASP 271 HB2 0.39 0.23 0.17 -0.04 2.71 3.46 2bfyA1 ASP 271 HB3 0.17 0.01 0.06 -0.04 2.70 2.89 2bfyA1 LEU 272 H 0.19 0.22 -0.29 -0.55 8.37 7.94 2bfyA1 LEU 272 HA 0.11 0.02 0.46 -0.75 4.35 4.18 2bfyA1 LEU 272 HB2 0.16 0.18 0.16 -0.04 1.64 2.10 2bfyA1 LEU 272 HB3 0.12 0.11 0.02 -0.04 1.64 1.85 2bfyA1 LEU 272 HG 0.20 -0.11 0.04 -0.04 1.64 1.73 2bfyA1 LEU 272 HD13 0.13 0.03 -0.12 -0.04 0.93 0.93 2bfyA1 LEU 272 HD23 0.12 0.02 -0.01 -0.04 0.89 0.99 2bfyA1 TRP 273 H 0.30 0.33 -0.07 -0.55 7.97 7.98 2bfyA1 TRP 273 HA 0.01 0.17 0.48 -0.75 4.62 4.53 2bfyA1 TRP 273 HB2 -0.02 0.07 0.18 -0.04 3.23 3.42 2bfyA1 TRP 273 HB3 -0.02 0.06 0.25 -0.04 3.23 3.48 2bfyA1 TRP 273 HD1 -0.01 0.10 -0.31 -0.04 7.22 6.95 2bfyA1 TRP 273 HE1 -0.02 0.09 -0.39 -0.04 10.20 9.84 2bfyA1 TRP 273 HE3 -0.03 0.15 0.04 -0.04 7.59 7.70 2bfyA1 TRP 273 HZ2 -0.20 0.01 -0.04 -0.04 7.44 7.17 2bfyA1 TRP 273 HZ3 -0.03 0.01 -0.53 -0.04 7.13 6.53 2bfyA1 TRP 273 HH2 -0.19 0.07 -0.02 -0.04 7.19 7.01 2bfyA1 CYS 274 H 0.29 0.48 -0.09 -0.55 8.50 8.63 2bfyA1 CYS 274 HA 0.21 0.09 0.34 -0.75 4.58 4.46 2bfyA1 CYS 274 HB2 0.17 -0.04 0.12 -0.04 2.97 3.18 2bfyA1 CYS 274 HB3 0.25 0.04 0.07 -0.04 2.97 3.28 2bfyA1 ALA 275 H 0.07 0.43 -0.45 -0.55 8.40 7.90 2bfyA1 ALA 275 HA 0.00 -0.04 0.41 -0.75 4.34 3.95 2bfyA1 ALA 275 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 2bfyA1 GLY 276 H -0.12 0.51 -0.26 -0.55 8.43 8.01 2bfyA1 GLY 276 HA2 -0.12 -0.02 0.49 -0.51 4.01 3.85 2bfyA1 GLY 276 HA3 -0.25 0.12 0.29 -0.51 4.01 3.65 2bfyA1 VAL 277 H -0.36 0.52 -0.09 -0.55 8.24 7.76 2bfyA1 VAL 277 HA -0.45 0.04 0.47 -0.75 4.13 3.43 2bfyA1 VAL 277 HB -0.46 0.10 0.13 -0.04 2.12 1.84 2bfyA1 VAL 277 HG13 -1.06 -0.03 -0.10 -0.04 0.97 -0.25 2bfyA1 VAL 277 HG23 -0.44 0.06 0.01 -0.04 0.95 0.53 2bfyA1 LEU 278 H -0.07 0.62 -0.22 -0.55 8.37 8.15 2bfyA1 LEU 278 HA -0.06 -0.03 0.36 -0.75 4.35 3.86 2bfyA1 LEU 278 HB2 0.05 0.07 -0.01 -0.04 1.64 1.71 2bfyA1 LEU 278 HB3 -0.15 0.13 0.09 -0.04 1.64 1.67 2bfyA1 LEU 278 HG -1.52 -0.02 -0.24 -0.04 1.64 -0.18 2bfyA1 LEU 278 HD13 -0.18 -0.03 -0.14 -0.04 0.93 0.54 2bfyA1 LEU 278 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.62 2bfyA1 CYS 279 H -0.12 0.59 -0.16 -0.55 8.50 8.26 2bfyA1 CYS 279 HA 0.12 -0.03 0.35 -0.75 4.58 4.26 2bfyA1 CYS 279 HB2 0.03 0.09 0.12 -0.04 2.97 3.17 2bfyA1 CYS 279 HB3 -0.04 0.11 0.11 -0.04 2.97 3.10 2bfyA1 TYR 280 H 0.01 0.54 -0.22 -0.55 8.29 8.06 2bfyA1 TYR 280 HA -0.05 -0.03 0.44 -0.75 4.56 4.16 2bfyA1 TYR 280 HB2 -0.18 0.04 0.14 -0.04 3.06 3.02 2bfyA1 TYR 280 HB3 -0.24 0.14 0.22 -0.04 2.98 3.05 2bfyA1 TYR 280 HD2 -0.08 0.06 -0.20 -0.04 7.15 6.89 2bfyA1 TYR 280 HE2 -0.20 0.03 -0.20 -0.04 6.85 6.45 2bfyA1 GLU 281 H 0.04 0.63 -0.08 -0.55 8.60 8.64 2bfyA1 GLU 281 HA 0.16 0.15 0.27 -0.75 4.29 4.11 2bfyA1 GLU 281 HB2 0.03 0.01 -0.05 -0.04 2.09 2.04 2bfyA1 GLU 281 HB3 0.05 0.02 0.02 -0.04 1.99 2.04 2bfyA1 GLU 281 HG2 0.12 0.02 -0.28 -0.04 2.34 2.15 2bfyA1 GLU 281 HG3 0.10 -0.05 -0.46 -0.04 2.34 1.89 2bfyA1 PHE 282 H 0.10 0.65 -0.19 -0.55 8.34 8.35 2bfyA1 PHE 282 HA 0.10 -0.02 0.35 -0.75 4.62 4.30 2bfyA1 PHE 282 HB2 0.23 0.18 0.16 -0.04 3.15 3.67 2bfyA1 PHE 282 HB3 0.44 -0.10 -0.08 -0.04 3.06 3.28 2bfyA1 PHE 282 HD2 0.27 -0.00 -0.05 -0.04 7.28 7.46 2bfyA1 PHE 282 HE2 0.14 -0.05 -0.13 -0.04 7.38 7.29 2bfyA1 PHE 282 HZ -0.13 -0.04 -0.11 -0.04 7.32 7.00 2bfyA1 LEU 283 H 0.21 0.49 -0.16 -0.55 8.37 8.36 2bfyA1 LEU 283 HA 0.21 0.20 0.61 -0.75 4.35 4.62 2bfyA1 LEU 283 HB2 -0.04 0.09 0.10 -0.04 1.64 1.74 2bfyA1 LEU 283 HB3 0.09 -0.09 0.03 -0.04 1.64 1.63 2bfyA1 LEU 283 HG 0.30 0.00 -0.02 -0.04 1.64 1.88 2bfyA1 LEU 283 HD13 -0.12 -0.03 -0.06 -0.04 0.93 0.68 2bfyA1 LEU 283 HD23 0.32 0.01 -0.11 -0.04 0.89 1.08 2bfyA1 VAL 284 H 0.01 0.42 -0.06 -0.55 8.24 8.06 2bfyA1 VAL 284 HA 0.25 0.11 0.84 -0.75 4.13 4.58 2bfyA1 VAL 284 HB -0.17 0.14 0.08 -0.04 2.12 2.13 2bfyA1 VAL 284 HG13 0.06 -0.03 -0.05 -0.04 0.97 0.92 2bfyA1 VAL 284 HG23 -0.73 -0.03 -0.03 -0.04 0.95 0.12 2bfyA1 GLY 285 H 0.06 0.49 0.15 -0.55 8.43 8.60 2bfyA1 GLY 285 HA2 0.01 0.06 0.44 -0.51 4.01 4.01 2bfyA1 GLY 285 HA3 0.02 0.22 0.75 -0.51 4.01 4.49 2bfyA1 MET 286 H 0.10 0.21 -0.15 -0.55 8.47 8.08 2bfyA1 MET 286 HA 0.06 0.11 0.72 -0.75 4.52 4.66 2bfyA1 MET 286 HB2 0.10 -0.01 -0.09 -0.04 2.15 2.10 2bfyA1 MET 286 HB3 0.04 0.02 0.02 -0.04 2.03 2.08 2bfyA1 MET 286 HG2 0.05 0.06 -0.43 -0.04 2.63 2.27 2bfyA1 MET 286 HG3 0.05 -0.05 -0.09 -0.04 2.56 2.43 2bfyA1 MET 286 HE3 0.03 -0.03 0.02 -0.04 2.10 2.08 2bfyA1 PRO 287 HA -0.16 0.16 0.55 -0.51 4.44 4.48 2bfyA1 PRO 287 HB2 -0.24 0.06 0.03 -0.04 2.28 2.08 2bfyA1 PRO 287 HB3 -0.15 0.01 0.03 -0.04 2.02 1.87 2bfyA1 PRO 287 HG2 -0.05 -0.03 0.05 -0.04 2.03 1.96 2bfyA1 PRO 287 HG3 0.02 -0.02 0.03 -0.04 2.03 2.02 2bfyA1 PRO 287 HD2 0.02 0.12 0.21 -0.04 3.68 4.00 2bfyA1 PRO 287 HD3 0.06 0.12 0.08 -0.04 3.65 3.88 2bfyA1 PRO 288 HA -0.94 0.15 0.45 -0.51 4.44 3.59 2bfyA1 PRO 288 HB2 -1.76 0.05 -0.04 -0.04 2.28 0.48 2bfyA1 PRO 288 HB3 -2.49 0.01 0.08 -0.04 2.02 -0.43 2bfyA1 PRO 288 HG2 -1.58 0.07 0.03 -0.04 2.03 0.51 2bfyA1 PRO 288 HG3 -1.03 0.04 0.05 -0.04 2.03 1.05 2bfyA1 PRO 288 HD2 -0.60 0.08 0.22 -0.04 3.68 3.34 2bfyA1 PRO 288 HD3 -0.68 0.15 0.23 -0.04 3.65 3.32 2bfyA1 PHE 289 H -0.45 0.08 -0.31 -0.55 8.34 7.11 2bfyA1 PHE 289 HA -0.12 0.30 0.78 -0.75 4.62 4.83 2bfyA1 PHE 289 HB2 -0.06 0.00 0.00 -0.04 3.15 3.05 2bfyA1 PHE 289 HB3 -0.04 -0.03 0.06 -0.04 3.06 3.01 2bfyA1 PHE 289 HD2 -0.06 0.13 -0.19 -0.04 7.28 7.12 2bfyA1 PHE 289 HE2 -0.14 -0.01 -0.37 -0.04 7.38 6.81 2bfyA1 PHE 289 HZ -0.24 0.03 -0.13 -0.04 7.32 6.94 2bfyA1 ASP 290 H -0.11 0.33 -0.38 -0.55 8.40 7.68 2bfyA1 ASP 290 HA 0.00 -0.09 0.31 -0.75 4.63 4.09 2bfyA1 ASP 290 HB2 -0.02 0.04 0.08 -0.04 2.71 2.77 2bfyA1 ASP 290 HB3 -0.02 0.06 0.04 -0.04 2.70 2.74 2bfyA1 SER 291 H 0.02 0.17 0.20 -0.55 8.46 8.30 2bfyA1 SER 291 HA 0.02 0.19 0.64 -0.75 4.49 4.58 2bfyA1 SER 291 HB2 0.02 -0.05 -0.08 -0.04 3.95 3.79 2bfyA1 SER 291 HB3 0.02 -0.12 0.02 -0.04 3.93 3.81 2bfyA1 PRO 292 HA 0.03 0.10 0.42 -0.51 4.44 4.48 2bfyA1 PRO 292 HB2 0.02 -0.02 0.01 -0.04 2.28 2.24 2bfyA1 PRO 292 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 2bfyA1 PRO 292 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 2bfyA1 PRO 292 HG3 0.02 0.08 0.05 -0.04 2.03 2.13 2bfyA1 PRO 292 HD2 0.02 0.05 0.19 -0.04 3.68 3.89 2bfyA1 PRO 292 HD3 0.02 0.23 0.22 -0.04 3.65 4.08 2bfyA1 SER 293 H 0.03 0.13 -0.14 -0.55 8.46 7.93 2bfyA1 SER 293 HA 0.10 0.31 1.00 -0.75 4.49 5.14 2bfyA1 SER 293 HB2 0.01 -0.04 0.13 -0.04 3.95 4.00 2bfyA1 SER 293 HB3 0.02 0.14 -0.08 -0.04 3.93 3.97 2bfyA1 HIS 294 H 0.24 0.23 0.15 -0.55 8.41 8.49 2bfyA1 HIS 294 HA -0.07 0.12 0.42 -0.75 4.63 4.35 2bfyA1 HIS 294 HB2 -0.15 -0.01 0.12 -0.04 3.26 3.18 2bfyA1 HIS 294 HB3 -0.34 0.08 0.02 -0.04 3.20 2.91 2bfyA1 HIS 294 HD2 -0.01 0.05 0.01 -0.04 6.97 6.97 2bfyA1 HIS 294 HE1 0.00 0.04 0.00 -0.04 7.75 7.75 2bfyA1 THR 295 H -0.03 0.06 -0.18 -0.55 8.28 7.58 2bfyA1 THR 295 HA -0.15 0.17 0.48 -0.75 4.39 4.14 2bfyA1 THR 295 HB -0.03 0.08 0.00 -0.04 4.32 4.33 2bfyA1 THR 295 HG23 -0.06 0.01 0.02 -0.04 1.22 1.14 2bfyA1 GLU 296 H -0.00 0.04 -0.21 -0.55 8.60 7.88 2bfyA1 GLU 296 HA 0.01 0.13 0.50 -0.75 4.29 4.17 2bfyA1 GLU 296 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 2bfyA1 GLU 296 HB3 0.01 -0.09 0.09 -0.04 1.99 1.97 2bfyA1 GLU 296 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 2bfyA1 GLU 296 HG3 0.02 0.10 -0.25 -0.04 2.34 2.18 2bfyA1 THR 297 H 0.02 0.36 -0.24 -0.55 8.28 7.87 2bfyA1 THR 297 HA 0.06 0.25 0.46 -0.75 4.39 4.42 2bfyA1 THR 297 HB 0.05 -0.01 0.06 -0.04 4.32 4.39 2bfyA1 THR 297 HG23 0.08 0.04 -0.19 -0.04 1.22 1.11 2bfyA1 HIS 298 H 0.13 0.51 -0.13 -0.55 8.41 8.38 2bfyA1 HIS 298 HA -0.08 0.05 0.39 -0.75 4.63 4.23 2bfyA1 HIS 298 HB2 -0.02 0.04 0.19 -0.04 3.26 3.43 2bfyA1 HIS 298 HB3 -0.05 -0.01 -0.03 -0.04 3.20 3.07 2bfyA1 HIS 298 HD2 -0.03 0.03 -0.00 -0.04 6.97 6.92 2bfyA1 HIS 298 HE1 -0.03 -0.08 -0.01 -0.04 7.75 7.58 2bfyA1 ARG 299 H 0.05 0.38 -0.40 -0.55 8.46 7.94 2bfyA1 ARG 299 HA -0.01 0.02 0.36 -0.75 4.34 3.95 2bfyA1 ARG 299 HB2 0.00 0.01 0.10 -0.04 1.90 1.97 2bfyA1 ARG 299 HB3 0.00 0.09 0.15 -0.04 1.80 2.00 2bfyA1 ARG 299 HG2 -0.02 0.02 -0.23 -0.04 1.67 1.40 2bfyA1 ARG 299 HG3 -0.02 -0.03 -0.00 -0.04 1.67 1.58 2bfyA1 ARG 299 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.10 2bfyA1 ARG 299 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.15 2bfyA1 ARG 300 H -0.01 0.48 -0.18 -0.55 8.46 8.21 2bfyA1 ARG 300 HA -0.04 0.01 0.38 -0.75 4.34 3.93 2bfyA1 ARG 300 HB2 0.07 0.12 0.17 -0.04 1.90 2.22 2bfyA1 ARG 300 HB3 0.19 -0.00 -0.00 -0.04 1.80 1.94 2bfyA1 ARG 300 HG2 0.04 -0.07 0.03 -0.04 1.67 1.62 2bfyA1 ARG 300 HG3 0.03 0.12 0.07 -0.04 1.67 1.85 2bfyA1 ARG 300 HD2 0.04 -0.09 -0.06 -0.04 3.22 3.07 2bfyA1 ARG 300 HD3 0.10 0.11 -0.13 -0.04 3.22 3.25 2bfyA1 ILE 301 H -0.20 0.57 -0.23 -0.55 8.25 7.85 2bfyA1 ILE 301 HA -1.09 0.02 0.41 -0.75 4.18 2.76 2bfyA1 ILE 301 HB -0.24 0.06 0.13 -0.04 1.89 1.80 2bfyA1 ILE 301 HG12 -0.12 -0.02 -0.04 -0.04 1.49 1.27 2bfyA1 ILE 301 HG13 -0.17 0.04 0.02 -0.04 1.21 1.05 2bfyA1 ILE 301 HG23 -0.37 0.00 -0.23 -0.04 0.93 0.29 2bfyA1 ILE 301 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.70 2bfyA1 VAL 302 H -0.16 0.60 -0.05 -0.55 8.24 8.07 2bfyA1 VAL 302 HA -0.08 0.02 0.40 -0.75 4.13 3.72 2bfyA1 VAL 302 HB -0.12 -0.01 0.09 -0.04 2.12 2.05 2bfyA1 VAL 302 HG13 -0.05 0.05 -0.00 -0.04 0.97 0.93 2bfyA1 VAL 302 HG23 0.04 -0.02 0.04 -0.04 0.95 0.97 2bfyA1 ASN 303 H -0.11 0.33 -0.51 -0.55 8.53 7.70 2bfyA1 ASN 303 HA -0.09 0.10 0.75 -0.75 4.76 4.76 2bfyA1 ASN 303 HB2 -0.06 0.11 0.04 -0.04 2.88 2.93 2bfyA1 ASN 303 HB3 -0.05 -0.06 0.06 -0.04 2.79 2.71 2bfyA1 ASN 303 HD21 -0.04 -0.11 -0.05 -0.04 7.03 6.79 2bfyA1 ASN 303 HD22 -0.05 0.47 0.04 -0.04 7.74 8.16 2bfyA1 VAL 304 H -0.10 0.44 -0.42 -0.55 8.24 7.61 2bfyA1 VAL 304 HA -0.09 0.04 0.32 -0.75 4.13 3.65 2bfyA1 VAL 304 HB 0.08 0.01 0.14 -0.04 2.12 2.30 2bfyA1 VAL 304 HG13 0.18 0.00 0.07 -0.04 0.97 1.19 2bfyA1 VAL 304 HG23 0.25 -0.02 -0.12 -0.04 0.95 1.02 2bfyA1 ASP 305 H -0.05 0.67 -0.09 -0.55 8.40 8.38 2bfyA1 ASP 305 HA 0.02 0.10 0.37 -0.75 4.63 4.36 2bfyA1 ASP 305 HB2 0.00 -0.01 0.02 -0.04 2.71 2.68 2bfyA1 ASP 305 HB3 0.08 -0.04 0.18 -0.04 2.70 2.88 2bfyA1 LEU 306 H 0.02 0.59 0.13 -0.55 8.37 8.56 2bfyA1 LEU 306 HA -0.26 0.06 0.45 -0.75 4.35 3.85 2bfyA1 LEU 306 HB2 -0.05 0.04 -0.04 -0.04 1.64 1.55 2bfyA1 LEU 306 HB3 -0.22 0.02 0.16 -0.04 1.64 1.56 2bfyA1 LEU 306 HG -1.27 -0.08 -0.15 -0.04 1.64 0.11 2bfyA1 LEU 306 HD13 -0.60 -0.01 -0.07 -0.04 0.93 0.22 2bfyA1 LEU 306 HD23 -0.14 0.00 -0.04 -0.04 0.89 0.66 2bfyA1 LYS 307 H -0.27 0.26 0.12 -0.55 8.42 7.98 2bfyA1 LYS 307 HA -0.14 0.13 0.86 -0.75 4.32 4.41 2bfyA1 LYS 307 HB2 -0.06 0.02 0.16 -0.04 1.87 1.95 2bfyA1 LYS 307 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.67 2bfyA1 LYS 307 HG2 -0.04 0.00 -0.15 -0.04 1.46 1.23 2bfyA1 LYS 307 HG3 -0.06 0.11 -0.45 -0.04 1.46 1.02 2bfyA1 LYS 307 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 2bfyA1 LYS 307 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.52 2bfyA1 LYS 307 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2bfyA1 LYS 307 HE3 -0.00 0.09 -0.08 -0.04 2.99 2.96 2bfyA1 PHE 308 H -0.11 0.13 -0.01 -0.55 8.34 7.80 2bfyA1 PHE 308 HA -0.04 0.13 0.45 -0.75 4.62 4.40 2bfyA1 PHE 308 HB2 -0.08 -0.04 0.08 -0.04 3.15 3.06 2bfyA1 PHE 308 HB3 -0.17 0.10 -0.06 -0.04 3.06 2.89 2bfyA1 PHE 308 HD2 -0.08 0.03 -0.02 -0.04 7.28 7.17 2bfyA1 PHE 308 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2bfyA1 PHE 308 HZ -0.08 -0.01 -0.04 -0.04 7.32 7.15 2bfyA1 PRO 309 HA -0.09 0.11 0.48 -0.51 4.44 4.43 2bfyA1 PRO 309 HB2 -1.05 -0.09 0.06 -0.04 2.28 1.16 2bfyA1 PRO 309 HB3 -0.22 0.03 0.12 -0.04 2.02 1.92 2bfyA1 PRO 309 HG2 -0.23 0.05 0.09 -0.04 2.03 1.90 2bfyA1 PRO 309 HG3 -0.05 0.09 0.09 -0.04 2.03 2.12 2bfyA1 PRO 309 HD2 -0.25 0.01 0.21 -0.04 3.68 3.61 2bfyA1 PRO 309 HD3 0.03 0.40 0.31 -0.04 3.65 4.35 2bfyA1 PRO 310 HA -0.07 0.13 0.39 -0.51 4.44 4.38 2bfyA1 PRO 310 HB2 0.05 -0.00 0.03 -0.04 2.28 2.31 2bfyA1 PRO 310 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2bfyA1 PRO 310 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 2bfyA1 PRO 310 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 2bfyA1 PRO 310 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 2bfyA1 PRO 310 HD3 -0.02 0.17 0.26 -0.04 3.65 4.02 2bfyA1 PHE 311 H -0.26 0.09 -0.28 -0.55 8.34 7.34 2bfyA1 PHE 311 HA -0.02 0.12 0.49 -0.75 4.62 4.46 2bfyA1 PHE 311 HB2 -0.01 -0.02 0.10 -0.04 3.15 3.18 2bfyA1 PHE 311 HB3 -0.01 -0.03 0.05 -0.04 3.06 3.03 2bfyA1 PHE 311 HD2 -0.02 -0.07 -0.16 -0.04 7.28 6.99 2bfyA1 PHE 311 HE2 -0.04 0.11 -0.00 -0.04 7.38 7.41 2bfyA1 PHE 311 HZ -0.07 0.09 0.09 -0.04 7.32 7.38 2bfyA1 LEU 312 H -0.46 0.34 -0.38 -0.55 8.37 7.32 2bfyA1 LEU 312 HA -0.08 0.02 0.49 -0.75 4.35 4.03 2bfyA1 LEU 312 HB2 -0.37 0.12 0.01 -0.04 1.64 1.36 2bfyA1 LEU 312 HB3 -0.36 -0.08 -0.02 -0.04 1.64 1.14 2bfyA1 LEU 312 HG -0.79 0.00 -0.03 -0.04 1.64 0.77 2bfyA1 LEU 312 HD13 -0.35 -0.01 -0.03 -0.04 0.93 0.50 2bfyA1 LEU 312 HD23 -0.17 -0.00 -0.09 -0.04 0.89 0.58 2bfyA1 SER 313 H -0.06 0.05 0.18 -0.55 8.46 8.08 2bfyA1 SER 313 HA -0.03 0.20 0.52 -0.75 4.49 4.42 2bfyA1 SER 313 HB2 0.06 -0.04 0.17 -0.04 3.95 4.10 2bfyA1 SER 313 HB3 0.09 0.14 0.17 -0.04 3.93 4.29 2bfyA1 ASP 314 H -0.05 0.19 0.18 -0.55 8.40 8.17 2bfyA1 ASP 314 HA -0.16 0.18 0.40 -0.75 4.63 4.29 2bfyA1 ASP 314 HB2 -0.02 -0.05 0.13 -0.04 2.71 2.73 2bfyA1 ASP 314 HB3 -0.05 0.03 0.00 -0.04 2.70 2.65 2bfyA1 GLY 315 H -0.02 0.08 -0.14 -0.55 8.43 7.80 2bfyA1 GLY 315 HA2 0.05 0.12 0.37 -0.51 4.01 4.04 2bfyA1 GLY 315 HA3 0.14 0.06 0.26 -0.51 4.01 3.97 2bfyA1 SER 316 H -0.60 0.09 -0.24 -0.55 8.46 7.16 2bfyA1 SER 316 HA -1.79 0.06 0.38 -0.75 4.49 2.39 2bfyA1 SER 316 HB2 -0.90 0.07 0.01 -0.04 3.95 3.10 2bfyA1 SER 316 HB3 -1.08 -0.04 0.07 -0.04 3.93 2.84 2bfyA1 LYS 317 H -0.51 0.45 -0.28 -0.55 8.42 7.52 2bfyA1 LYS 317 HA -0.87 0.04 0.36 -0.75 4.32 3.09 2bfyA1 LYS 317 HB2 -0.47 0.08 0.07 -0.04 1.87 1.50 2bfyA1 LYS 317 HB3 -0.97 -0.01 -0.01 -0.04 1.79 0.76 2bfyA1 LYS 317 HG2 -1.48 -0.04 -0.05 -0.04 1.46 -0.15 2bfyA1 LYS 317 HG3 -0.60 0.15 -0.09 -0.04 1.46 0.88 2bfyA1 LYS 317 HD2 -0.58 -0.04 -0.05 -0.04 1.69 0.98 2bfyA1 LYS 317 HD3 -0.39 0.07 -0.11 -0.04 1.68 1.21 2bfyA1 LYS 317 HE2 -0.25 0.13 -0.36 -0.04 2.99 2.47 2bfyA1 LYS 317 HE3 -0.26 -0.08 -0.07 -0.04 2.99 2.54 2bfyA1 ASP 318 H -0.26 0.39 -0.29 -0.55 8.40 7.69 2bfyA1 ASP 318 HA -0.06 0.06 0.38 -0.75 4.63 4.25 2bfyA1 ASP 318 HB2 -0.01 0.07 0.13 -0.04 2.71 2.85 2bfyA1 ASP 318 HB3 0.12 0.03 0.16 -0.04 2.70 2.97 2bfyA1 LEU 319 H -0.37 0.44 -0.11 -0.55 8.37 7.79 2bfyA1 LEU 319 HA -0.31 0.03 0.37 -0.75 4.35 3.69 2bfyA1 LEU 319 HB2 -0.92 -0.09 0.10 -0.04 1.64 0.69 2bfyA1 LEU 319 HB3 -0.54 0.08 0.15 -0.04 1.64 1.30 2bfyA1 LEU 319 HG -0.15 0.03 -0.29 -0.04 1.64 1.18 2bfyA1 LEU 319 HD13 -0.13 -0.01 0.01 -0.04 0.93 0.77 2bfyA1 LEU 319 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.88 2bfyA1 ILE 320 H -0.29 0.60 -0.08 -0.55 8.25 7.93 2bfyA1 ILE 320 HA -0.10 -0.01 0.42 -0.75 4.18 3.73 2bfyA1 ILE 320 HB 0.01 0.04 0.12 -0.04 1.89 2.02 2bfyA1 ILE 320 HG12 -0.05 0.01 0.02 -0.04 1.49 1.42 2bfyA1 ILE 320 HG13 -0.23 -0.02 0.03 -0.04 1.21 0.94 2bfyA1 ILE 320 HG23 0.15 0.02 -0.09 -0.04 0.93 0.96 2bfyA1 ILE 320 HD13 -0.12 -0.01 -0.19 -0.04 0.88 0.52 2bfyA1 SER 321 H 0.01 0.68 -0.13 -0.55 8.46 8.47 2bfyA1 SER 321 HA 0.10 0.03 0.37 -0.75 4.49 4.24 2bfyA1 SER 321 HB2 0.04 0.09 0.14 -0.04 3.95 4.18 2bfyA1 SER 321 HB3 0.09 -0.06 0.01 -0.04 3.93 3.93 2bfyA1 LYS 322 H -0.01 0.41 -0.35 -0.55 8.42 7.92 2bfyA1 LYS 322 HA 0.05 0.10 0.55 -0.75 4.32 4.26 2bfyA1 LYS 322 HB2 0.03 0.08 0.15 -0.04 1.87 2.09 2bfyA1 LYS 322 HB3 0.07 -0.11 0.09 -0.04 1.79 1.80 2bfyA1 LYS 322 HG2 0.07 -0.02 0.02 -0.04 1.46 1.49 2bfyA1 LYS 322 HG3 0.06 0.08 0.01 -0.04 1.46 1.57 2bfyA1 LYS 322 HD2 0.18 -0.03 -0.09 -0.04 1.69 1.70 2bfyA1 LYS 322 HD3 0.12 -0.04 -0.01 -0.04 1.68 1.71 2bfyA1 LYS 322 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.00 2bfyA1 LYS 322 HE3 0.07 -0.00 -0.02 -0.04 2.99 3.00 2bfyA1 LEU 323 H -0.03 0.40 -0.23 -0.55 8.37 7.97 2bfyA1 LEU 323 HA 0.03 -0.01 0.71 -0.75 4.35 4.33 2bfyA1 LEU 323 HB2 -0.10 0.06 0.20 -0.04 1.64 1.76 2bfyA1 LEU 323 HB3 -0.07 0.07 0.07 -0.04 1.64 1.66 2bfyA1 LEU 323 HG -0.01 0.06 -0.05 -0.04 1.64 1.60 2bfyA1 LEU 323 HD13 -0.02 -0.05 -0.17 -0.04 0.93 0.65 2bfyA1 LEU 323 HD23 0.05 -0.00 -0.00 -0.04 0.89 0.89 2bfyA1 LEU 324 H -0.12 0.56 0.00 -0.55 8.37 8.27 2bfyA1 LEU 324 HA -0.60 0.05 0.51 -0.75 4.35 3.56 2bfyA1 LEU 324 HB2 -0.20 0.06 0.14 -0.04 1.64 1.60 2bfyA1 LEU 324 HB3 -0.49 -0.02 0.11 -0.04 1.64 1.20 2bfyA1 LEU 324 HG -0.37 0.02 0.01 -0.04 1.64 1.25 2bfyA1 LEU 324 HD13 -0.42 -0.01 -0.13 -0.04 0.93 0.33 2bfyA1 LEU 324 HD23 -1.47 -0.02 -0.07 -0.04 0.89 -0.71 2bfyA1 ARG 325 H 0.21 0.45 -0.23 -0.55 8.46 8.34 2bfyA1 ARG 325 HA 0.19 0.15 0.80 -0.75 4.34 4.72 2bfyA1 ARG 325 HB2 0.17 0.02 -0.18 -0.04 1.90 1.87 2bfyA1 ARG 325 HB3 0.18 -0.15 -0.10 -0.04 1.80 1.69 2bfyA1 ARG 325 HG2 0.10 0.02 -0.47 -0.04 1.67 1.27 2bfyA1 ARG 325 HG3 0.11 0.17 -0.23 -0.04 1.67 1.68 2bfyA1 ARG 325 HD2 0.11 0.02 -0.02 -0.04 3.22 3.29 2bfyA1 ARG 325 HD3 0.09 0.05 -0.04 -0.04 3.22 3.28 2bfyA1 TYR 326 H 0.24 0.16 0.09 -0.55 8.29 8.22 2bfyA1 TYR 326 HA -0.04 0.07 0.32 -0.75 4.56 4.15 2bfyA1 TYR 326 HB2 -0.09 0.09 0.08 -0.04 3.06 3.10 2bfyA1 TYR 326 HB3 -0.29 -0.08 0.12 -0.04 2.98 2.69 2bfyA1 TYR 326 HD2 -0.76 0.02 -0.09 -0.04 7.15 6.28 2bfyA1 TYR 326 HE2 -0.18 -0.00 0.01 -0.04 6.85 6.64 2bfyA1 HIS 327 H 0.14 0.05 -0.16 -0.55 8.41 7.90 2bfyA1 HIS 327 HA -0.05 0.15 0.55 -0.75 4.63 4.52 2bfyA1 HIS 327 HB2 0.09 -0.04 0.09 -0.04 3.26 3.37 2bfyA1 HIS 327 HB3 0.06 -0.00 -0.02 -0.04 3.20 3.20 2bfyA1 HIS 327 HD2 0.13 0.01 0.02 -0.04 6.97 7.08 2bfyA1 HIS 327 HE1 0.16 0.01 -0.02 -0.04 7.75 7.85 2bfyA1 PRO 328 HA 0.07 0.14 0.35 -0.51 4.44 4.49 2bfyA1 PRO 328 HB2 0.02 0.02 0.10 -0.04 2.28 2.37 2bfyA1 PRO 328 HB3 0.02 -0.11 0.07 -0.04 2.02 1.96 2bfyA1 PRO 328 HG2 -0.08 0.01 0.11 -0.04 2.03 2.04 2bfyA1 PRO 328 HG3 -0.12 0.06 0.10 -0.04 2.03 2.03 2bfyA1 PRO 328 HD2 0.00 0.05 0.22 -0.04 3.68 3.92 2bfyA1 PRO 328 HD3 -0.18 0.33 0.39 -0.04 3.65 4.15 2bfyA1 PRO 329 HA 0.06 0.05 0.39 -0.51 4.44 4.43 2bfyA1 PRO 329 HB2 0.04 0.04 -0.07 -0.04 2.28 2.25 2bfyA1 PRO 329 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2bfyA1 PRO 329 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 2bfyA1 PRO 329 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 2bfyA1 PRO 329 HD2 0.12 0.05 -0.18 -0.04 3.68 3.63 2bfyA1 PRO 329 HD3 0.05 0.09 0.11 -0.04 3.65 3.86 2bfyA1 GLN 330 H 0.13 0.39 -0.47 -0.55 8.47 7.98 2bfyA1 GLN 330 HA 0.08 0.14 0.74 -0.75 4.36 4.56 2bfyA1 GLN 330 HB2 0.16 0.06 0.00 -0.04 2.15 2.33 2bfyA1 GLN 330 HB3 0.11 -0.01 0.10 -0.04 2.02 2.17 2bfyA1 GLN 330 HG2 0.06 0.01 -0.09 -0.04 2.40 2.34 2bfyA1 GLN 330 HG3 0.10 -0.08 -0.08 -0.04 2.39 2.28 2bfyA1 GLN 330 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 2bfyA1 GLN 330 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 2bfyA1 ARG 331 H 0.11 0.35 -0.18 -0.55 8.46 8.18 2bfyA1 ARG 331 HA 0.11 0.22 0.55 -0.75 4.34 4.47 2bfyA1 ARG 331 HB2 0.12 -0.06 0.10 -0.04 1.90 2.02 2bfyA1 ARG 331 HB3 0.12 -0.02 0.08 -0.04 1.80 1.94 2bfyA1 ARG 331 HG2 0.19 0.02 0.06 -0.04 1.67 1.90 2bfyA1 ARG 331 HG3 0.15 0.02 0.01 -0.04 1.67 1.82 2bfyA1 ARG 331 HD2 0.16 -0.11 0.11 -0.04 3.22 3.34 2bfyA1 ARG 331 HD3 0.26 -0.06 0.06 -0.04 3.22 3.43 2bfyA1 LEU 332 H 0.08 0.49 0.21 -0.55 8.37 8.60 2bfyA1 LEU 332 HA 0.08 0.05 0.36 -0.75 4.35 4.09 2bfyA1 LEU 332 HB2 0.08 0.06 0.01 -0.04 1.64 1.75 2bfyA1 LEU 332 HB3 0.07 -0.07 -0.04 -0.04 1.64 1.56 2bfyA1 LEU 332 HG 0.10 0.06 -0.29 -0.04 1.64 1.46 2bfyA1 LEU 332 HD13 0.10 0.00 -0.01 -0.04 0.93 0.98 2bfyA1 LEU 332 HD23 0.12 0.02 -0.22 -0.04 0.89 0.77 2bfyA1 PRO 333 HA 0.11 0.12 0.46 -0.51 4.44 4.63 2bfyA1 PRO 333 HB2 0.10 -0.21 0.04 -0.04 2.28 2.16 2bfyA1 PRO 333 HB3 0.11 0.03 0.13 -0.04 2.02 2.26 2bfyA1 PRO 333 HG2 0.08 0.02 0.08 -0.04 2.03 2.17 2bfyA1 PRO 333 HG3 0.08 0.18 0.09 -0.04 2.03 2.34 2bfyA1 PRO 333 HD2 0.08 -0.01 0.19 -0.04 3.68 3.90 2bfyA1 PRO 333 HD3 0.08 0.32 0.23 -0.04 3.65 4.24 2bfyA1 LEU 334 H 0.14 0.19 0.16 -0.55 8.37 8.31 2bfyA1 LEU 334 HA 0.09 0.11 0.36 -0.75 4.35 4.15 2bfyA1 LEU 334 HB2 0.21 -0.02 0.12 -0.04 1.64 1.91 2bfyA1 LEU 334 HB3 0.11 0.13 0.05 -0.04 1.64 1.89 2bfyA1 LEU 334 HG 0.10 -0.02 0.07 -0.04 1.64 1.75 2bfyA1 LEU 334 HD13 -0.22 0.01 -0.15 -0.04 0.93 0.53 2bfyA1 LEU 334 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 2bfyA1 LYS 335 H 0.13 0.10 -0.17 -0.55 8.42 7.92 2bfyA1 LYS 335 HA -0.03 0.10 0.40 -0.75 4.32 4.04 2bfyA1 LYS 335 HB2 0.07 -0.03 0.04 -0.04 1.87 1.91 2bfyA1 LYS 335 HB3 0.02 0.06 -0.03 -0.04 1.79 1.79 2bfyA1 LYS 335 HG2 -0.06 -0.05 0.02 -0.04 1.46 1.33 2bfyA1 LYS 335 HG3 0.07 0.04 0.01 -0.04 1.46 1.55 2bfyA1 LYS 335 HD2 -0.06 0.02 -0.00 -0.04 1.69 1.60 2bfyA1 LYS 335 HD3 -0.22 0.00 0.01 -0.04 1.68 1.43 2bfyA1 LYS 335 HE2 -0.18 0.02 -0.01 -0.04 2.99 2.78 2bfyA1 LYS 335 HE3 -1.01 0.00 -0.02 -0.04 2.99 1.92 2bfyA1 GLY 336 H 0.08 0.09 -0.47 -0.55 8.43 7.59 2bfyA1 GLY 336 HA2 0.08 0.03 0.29 -0.51 4.01 3.90 2bfyA1 GLY 336 HA3 0.09 0.09 0.18 -0.51 4.01 3.86 2bfyA1 VAL 337 H 0.09 0.35 -0.26 -0.55 8.24 7.87 2bfyA1 VAL 337 HA 0.13 0.01 0.48 -0.75 4.13 4.00 2bfyA1 VAL 337 HB 0.08 0.11 0.13 -0.04 2.12 2.40 2bfyA1 VAL 337 HG13 0.11 -0.02 -0.16 -0.04 0.97 0.86 2bfyA1 VAL 337 HG23 0.07 0.03 -0.08 -0.04 0.95 0.93 2bfyA1 MET 338 H 0.07 0.49 -0.11 -0.55 8.47 8.37 2bfyA1 MET 338 HA 0.07 0.01 0.37 -0.75 4.52 4.22 2bfyA1 MET 338 HB2 0.02 0.09 0.12 -0.04 2.15 2.34 2bfyA1 MET 338 HB3 0.02 -0.03 0.03 -0.04 2.03 2.02 2bfyA1 MET 338 HG2 0.05 0.01 0.06 -0.04 2.63 2.71 2bfyA1 MET 338 HG3 0.04 0.11 0.01 -0.04 2.56 2.68 2bfyA1 MET 338 HE3 -0.10 0.02 -0.17 -0.04 2.10 1.81 2bfyA1 GLU 339 H 0.08 0.31 -0.43 -0.55 8.60 8.01 2bfyA1 GLU 339 HA 0.04 0.12 0.60 -0.75 4.29 4.30 2bfyA1 GLU 339 HB2 0.05 0.01 -0.08 -0.04 2.09 2.04 2bfyA1 GLU 339 HB3 0.03 -0.07 0.09 -0.04 1.99 2.00 2bfyA1 GLU 339 HG2 0.02 -0.05 -0.07 -0.04 2.34 2.21 2bfyA1 GLU 339 HG3 0.03 0.47 0.05 -0.04 2.34 2.85 2bfyA1 HIS 340 H 0.20 0.35 -0.39 -0.55 8.41 8.03 2bfyA1 HIS 340 HA 0.07 0.11 0.54 -0.75 4.63 4.60 2bfyA1 HIS 340 HB2 0.10 0.24 0.23 -0.04 3.26 3.79 2bfyA1 HIS 340 HB3 0.17 -0.09 0.15 -0.04 3.20 3.40 2bfyA1 HIS 340 HD2 0.06 0.09 -0.01 -0.04 6.97 7.06 2bfyA1 HIS 340 HE1 0.10 0.00 0.08 -0.04 7.75 7.89 2bfyA1 PRO 341 HA 0.01 0.12 0.39 -0.51 4.44 4.45 2bfyA1 PRO 341 HB2 -0.03 -0.04 0.03 -0.04 2.28 2.20 2bfyA1 PRO 341 HB3 -0.02 0.05 0.09 -0.04 2.02 2.09 2bfyA1 PRO 341 HG2 -0.16 0.03 0.10 -0.04 2.03 1.96 2bfyA1 PRO 341 HG3 -0.09 0.11 0.12 -0.04 2.03 2.13 2bfyA1 PRO 341 HD2 -1.10 0.03 0.21 -0.04 3.68 2.77 2bfyA1 PRO 341 HD3 -0.35 0.22 0.29 -0.04 3.65 3.77 2bfyA1 TRP 342 H 0.71 0.14 -0.22 -0.55 7.97 8.05 2bfyA1 TRP 342 HA 0.07 0.07 0.44 -0.75 4.62 4.44 2bfyA1 TRP 342 HB2 0.18 -0.08 -0.02 -0.04 3.23 3.27 2bfyA1 TRP 342 HB3 0.17 0.07 -0.05 -0.04 3.23 3.38 2bfyA1 TRP 342 HD1 0.02 -0.04 -0.02 -0.04 7.22 7.14 2bfyA1 TRP 342 HE1 -0.00 -0.02 -0.00 -0.04 10.20 10.14 2bfyA1 TRP 342 HE3 -0.03 0.04 -0.20 -0.04 7.59 7.35 2bfyA1 TRP 342 HZ2 0.02 -0.03 0.01 -0.04 7.44 7.40 2bfyA1 TRP 342 HZ3 0.03 0.05 -0.12 -0.04 7.13 7.05 2bfyA1 TRP 342 HH2 0.08 0.01 -0.19 -0.04 7.19 7.05 2bfyA1 VAL 343 H 0.43 0.16 -0.27 -0.55 8.24 8.01 2bfyA1 VAL 343 HA -0.33 -0.03 0.46 -0.75 4.13 3.48 2bfyA1 VAL 343 HB 0.14 0.23 0.08 -0.04 2.12 2.53 2bfyA1 VAL 343 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 2bfyA1 VAL 343 HG23 0.28 -0.01 0.01 -0.04 0.95 1.18 2bfyA1 LYS 344 H 0.04 0.55 -0.14 -0.55 8.42 8.31 2bfyA1 LYS 344 HA -0.05 0.06 0.40 -0.75 4.32 3.98 2bfyA1 LYS 344 HB2 -0.00 -0.00 0.06 -0.04 1.87 1.89 2bfyA1 LYS 344 HB3 -0.02 -0.04 -0.03 -0.04 1.79 1.66 2bfyA1 LYS 344 HG2 0.03 0.11 -0.12 -0.04 1.46 1.44 2bfyA1 LYS 344 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.32 2bfyA1 LYS 344 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 2bfyA1 LYS 344 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2bfyA1 LYS 344 HE2 0.02 0.05 0.04 -0.04 2.99 3.06 2bfyA1 LYS 344 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.89 2bfyA1 ALA 345 H -0.07 0.49 -0.22 -0.55 8.40 8.06 2bfyA1 ALA 345 HA -0.07 0.08 0.44 -0.75 4.34 4.04 2bfyA1 ALA 345 HB3 -0.05 -0.04 0.07 -0.04 1.41 1.35 2bfyA1 ASN 346 H -0.34 0.27 -0.31 -0.55 8.53 7.60 2bfyA1 ASN 346 HA -0.23 0.19 0.98 -0.75 4.76 4.95 2bfyA1 ASN 346 HB2 -0.96 0.15 0.06 -0.04 2.88 2.08 2bfyA1 ASN 346 HB3 -0.47 -0.12 -0.18 -0.04 2.79 1.98 2bfyA1 ASN 346 HD21 -0.16 -0.12 -0.05 -0.04 7.03 6.66 2bfyA1 ASN 346 HD22 -1.00 0.45 0.10 -0.04 7.74 7.24 2bfyA1 SER 347 H -0.26 0.60 0.07 -0.55 8.46 8.32 2bfyA1 SER 347 HA -0.23 -0.05 0.39 -0.75 4.49 3.85 2bfyA1 SER 347 HB2 -0.16 0.03 -0.02 -0.04 3.95 3.75 2bfyA1 SER 347 HB3 -0.12 0.15 0.11 -0.04 3.93 4.03 2bfyA1 ARG 348 H -0.17 0.09 0.10 -0.55 8.46 7.93 2bfyA1 ARG 348 HA -0.10 0.22 0.69 -0.75 4.34 4.39 2bfyA1 ARG 348 HB2 -0.15 -0.06 0.09 -0.04 1.90 1.74 2bfyA1 ARG 348 HB3 -0.11 -0.01 0.16 -0.04 1.80 1.80 2bfyA1 ARG 348 HG2 -0.14 0.15 -0.31 -0.04 1.67 1.33 2bfyA1 ARG 348 HG3 -0.12 -0.08 -0.03 -0.04 1.67 1.40 2bfyA1 ARG 348 HD2 -0.08 -0.07 0.00 -0.04 3.22 3.03 2bfyA1 ARG 348 HD3 -0.09 0.08 0.04 -0.04 3.22 3.22 2bfyA1 ARG 349 H -0.09 0.10 -0.22 -0.55 8.46 7.70 2bfyA1 ARG 349 HA -0.07 0.03 0.45 -0.75 4.34 3.98 2bfyA1 ARG 349 HB2 -0.05 -0.03 0.10 -0.04 1.90 1.88 2bfyA1 ARG 349 HB3 -0.03 0.03 0.01 -0.04 1.80 1.77 2bfyA1 ARG 349 HG2 -0.01 0.09 -0.27 -0.04 1.67 1.43 2bfyA1 ARG 349 HG3 -0.00 -0.03 -0.03 -0.04 1.67 1.58 2bfyA1 ARG 349 HD2 0.01 -0.01 -0.13 -0.04 3.22 3.05 2bfyA1 ARG 349 HD3 -0.00 -0.00 -0.20 -0.04 3.22 2.97 2bfyA1 VAL 350 H -0.04 0.18 0.17 -0.55 8.24 8.01 2bfyA1 VAL 350 HA -0.02 0.18 0.91 -0.75 4.13 4.45 2bfyA1 VAL 350 HB -0.03 -0.05 0.07 -0.04 2.12 2.07 2bfyA1 VAL 350 HG13 -0.00 0.00 -0.21 -0.04 0.97 0.72 2bfyA1 VAL 350 HG23 -0.04 0.05 -0.16 -0.04 0.95 0.76 2bfyA1 LEU 351 H -0.01 0.15 0.07 -0.55 8.37 8.03 2bfyA1 LEU 351 HA -0.01 0.09 0.58 -0.75 4.35 4.26 2bfyA1 LEU 351 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 2bfyA1 LEU 351 HB3 -0.01 0.14 -0.05 -0.04 1.64 1.68 2bfyA1 LEU 351 HG -0.01 -0.04 -0.06 -0.04 1.64 1.49 2bfyA1 LEU 351 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.86 2bfyA1 LEU 351 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.80 2bfyA1 PRO 352 HA 0.04 0.04 0.38 -0.51 4.44 4.39 2bfyA1 PRO 352 HB2 0.03 0.07 0.01 -0.04 2.28 2.35 2bfyA1 PRO 352 HB3 0.05 -0.02 0.13 -0.04 2.02 2.14 2bfyA1 PRO 352 HG2 0.03 0.08 0.12 -0.04 2.03 2.22 2bfyA1 PRO 352 HG3 0.04 -0.04 0.11 -0.04 2.03 2.09 2bfyA1 PRO 352 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 2bfyA1 PRO 352 HD3 0.01 0.17 0.29 -0.04 3.65 4.08 2bfyA1 PRO 353 HA 0.02 0.03 0.46 -0.51 4.44 4.44 2bfyA1 PRO 353 HB2 0.03 -0.01 0.03 -0.04 2.28 2.30 2bfyA1 PRO 353 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 2bfyA1 PRO 353 HG2 0.03 -0.00 0.08 -0.04 2.03 2.10 2bfyA1 PRO 353 HG3 0.02 0.05 0.08 -0.04 2.03 2.15 2bfyA1 PRO 353 HD2 0.05 0.04 0.21 -0.04 3.68 3.94 2bfyA1 PRO 353 HD3 0.04 0.13 0.19 -0.04 3.65 3.96 2bfyA1 VAL 354 H 0.02 0.11 0.18 -0.55 8.24 7.99 2bfyA1 VAL 354 HA 0.06 0.15 0.83 -0.75 4.13 4.42 2bfyA1 VAL 354 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 2bfyA1 VAL 354 HG13 0.06 0.05 0.03 -0.04 0.97 1.07 2bfyA1 VAL 354 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 2bfyA1 TYR 355 H 0.17 0.08 0.12 -0.55 8.29 8.11 2bfyA1 TYR 355 HA 0.01 0.09 0.47 -0.75 4.56 4.38 2bfyA1 TYR 355 HB2 -0.00 -0.01 0.09 -0.04 3.06 3.09 2bfyA1 TYR 355 HB3 0.00 -0.03 0.07 -0.04 2.98 2.99 2bfyA1 TYR 355 HD2 -0.01 -0.02 -0.11 -0.04 7.15 6.97 2bfyA1 TYR 355 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 2bfyA1 GLN 356 H -0.95 0.25 0.09 -0.55 8.47 7.31 2bfyA1 GLN 356 HA -0.60 -0.11 0.13 -0.75 4.36 3.03 2bfyA1 GLN 356 HB2 -0.12 -0.02 -0.19 -0.04 2.15 1.78 2bfyA1 GLN 356 HB3 -0.13 0.09 0.07 -0.04 2.02 2.01 2bfyA1 GLN 356 HG2 -0.05 -0.13 0.04 -0.04 2.40 2.22 2bfyA1 GLN 356 HG3 0.00 0.19 0.21 -0.04 2.39 2.75 2bfyA1 GLN 356 HE21 0.01 -0.07 0.01 -0.04 6.97 6.88 2bfyA1 GLN 356 HE22 0.02 0.02 0.02 -0.04 7.69 7.71