============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 12 1.000 82.220 70.276 17.722 -99.200 -91.000 TYR 18 0.840 80.306 80.482 10.230 -99.200 -91.000 PHE 33 1.000 58.168 77.370 12.060 -99.200 -91.000 TYR 52 0.840 56.777 76.606 17.382 -99.200 -91.000 TYR 53 0.840 57.947 67.999 17.811 -99.200 -91.000 TRP 58 1.040 73.705 75.855 10.177 -99.200 -91.000 TRP6 58 1.020 72.046 75.354 11.790 -99.200 -91.000 TRP 65 1.040 84.320 64.190 8.864 -99.200 -91.000 TRP6 65 1.020 82.379 65.163 9.819 -99.200 -91.000 TYR 70 0.840 88.837 63.121 11.386 -99.200 -91.000 PHE 76 1.000 80.254 65.455 14.807 -99.200 -91.000 TRP 84 1.040 76.765 80.925 13.946 -99.200 -91.000 TRP6 84 1.020 75.160 80.561 12.244 -99.200 -91.000 TYR 91 0.840 61.462 89.321 12.458 -99.200 -91.000 HIS 109 0.900 80.758 63.509 3.959 -99.200 -91.000 PHE 115 1.000 68.793 73.385 17.014 -99.200 -91.000 PHE 123 1.000 50.957 83.738 17.550 -99.200 -91.000 PHE 142 1.000 58.773 81.600 13.985 -99.200 -91.000 TRP 145 1.040 66.983 91.092 17.005 -99.200 -91.000 TRP6 145 1.020 64.649 91.467 17.100 -99.200 -91.000 TYR 147 0.840 74.196 87.480 10.639 -99.200 -91.000 PHE 150 1.000 72.213 91.246 -1.510 -99.200 -91.000 TYR 166 0.840 46.517 70.761 16.212 -99.200 -91.000 TYR 167 0.840 45.729 65.939 22.503 -99.200 -91.000 TYR 172 0.840 41.521 76.616 21.277 -99.200 -91.000 HIS 185 0.900 64.339 93.686 -2.435 -99.200 -91.000 TYR 186 0.840 62.566 97.946 4.507 -99.200 -91.000 TYR 193 0.840 67.130 93.872 5.445 -99.200 -91.000 PHE 202 1.000 43.319 79.614 16.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2br8E1 GLN 1 HA -0.01 -0.05 0.26 -0.75 4.36 3.81 2br8E1 GLN 1 HB2 -0.00 0.09 0.09 -0.04 2.15 2.28 2br8E1 GLN 1 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.01 2br8E1 GLN 1 HG2 0.00 0.13 0.03 -0.04 2.40 2.52 2br8E1 GLN 1 HG3 -0.01 -0.41 -0.07 -0.04 2.39 1.85 2br8E1 GLN 1 HE21 0.00 0.04 0.05 -0.04 6.97 7.02 2br8E1 GLN 1 HE22 0.00 0.05 0.05 -0.04 7.69 7.76 2br8E1 ALA 2 H -0.02 0.15 0.12 -0.55 8.40 8.11 2br8E1 ALA 2 HA -0.03 0.13 0.49 -0.75 4.34 4.18 2br8E1 ALA 2 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2br8E1 ASN 3 H -0.02 0.08 -0.14 -0.55 8.53 7.91 2br8E1 ASN 3 HA -0.02 0.11 0.35 -0.75 4.76 4.45 2br8E1 ASN 3 HB2 -0.00 0.00 0.00 -0.04 2.88 2.84 2br8E1 ASN 3 HB3 0.02 0.10 -0.14 -0.04 2.79 2.74 2br8E1 ASN 3 HD21 -0.01 0.02 0.01 -0.04 7.03 7.02 2br8E1 ASN 3 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 2br8E1 LEU 4 H -0.05 0.13 -0.22 -0.55 8.37 7.68 2br8E1 LEU 4 HA -0.22 0.09 0.46 -0.75 4.35 3.93 2br8E1 LEU 4 HB2 -0.07 0.00 0.10 -0.04 1.64 1.63 2br8E1 LEU 4 HB3 -0.08 0.15 0.13 -0.04 1.64 1.80 2br8E1 LEU 4 HG -0.16 0.02 -0.16 -0.04 1.64 1.30 2br8E1 LEU 4 HD13 -0.35 -0.01 0.02 -0.04 0.93 0.55 2br8E1 LEU 4 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 2br8E1 MET 5 H -0.09 0.33 -0.12 -0.55 8.47 8.05 2br8E1 MET 5 HA -0.12 0.03 0.38 -0.75 4.52 4.06 2br8E1 MET 5 HB2 -0.05 0.10 0.14 -0.04 2.15 2.29 2br8E1 MET 5 HB3 -0.05 0.00 -0.02 -0.04 2.03 1.91 2br8E1 MET 5 HG2 -0.04 -0.02 0.04 -0.04 2.63 2.58 2br8E1 MET 5 HG3 -0.05 -0.02 0.06 -0.04 2.56 2.51 2br8E1 MET 5 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.02 2br8E1 ARG 6 H -0.08 0.30 -0.42 -0.55 8.46 7.71 2br8E1 ARG 6 HA -0.06 0.10 0.63 -0.75 4.34 4.25 2br8E1 ARG 6 HB2 -0.03 -0.02 0.10 -0.04 1.90 1.91 2br8E1 ARG 6 HB3 -0.04 0.05 0.09 -0.04 1.80 1.86 2br8E1 ARG 6 HG2 0.01 0.20 0.10 -0.04 1.67 1.94 2br8E1 ARG 6 HG3 0.06 -0.00 -0.21 -0.04 1.67 1.47 2br8E1 ARG 6 HD2 -0.05 -0.02 -0.00 -0.04 3.22 3.10 2br8E1 ARG 6 HD3 -0.05 -0.06 -0.02 -0.04 3.22 3.05 2br8E1 LEU 7 H -0.19 0.38 -0.12 -0.55 8.37 7.90 2br8E1 LEU 7 HA -0.30 0.07 0.61 -0.75 4.35 3.98 2br8E1 LEU 7 HB2 -0.58 0.02 0.10 -0.04 1.64 1.14 2br8E1 LEU 7 HB3 -0.59 0.09 0.22 -0.04 1.64 1.32 2br8E1 LEU 7 HG -1.11 0.01 -0.34 -0.04 1.64 0.15 2br8E1 LEU 7 HD13 -1.74 -0.00 -0.09 -0.04 0.93 -0.94 2br8E1 LEU 7 HD23 -1.35 -0.01 -0.14 -0.04 0.89 -0.65 2br8E1 LYS 8 H -0.49 0.61 0.05 -0.55 8.42 8.03 2br8E1 LYS 8 HA -0.79 0.06 0.45 -0.75 4.32 3.28 2br8E1 LYS 8 HB2 -0.21 0.06 0.04 -0.04 1.87 1.72 2br8E1 LYS 8 HB3 -0.01 -0.01 0.00 -0.04 1.79 1.74 2br8E1 LYS 8 HG2 -0.82 0.00 -0.02 -0.04 1.46 0.58 2br8E1 LYS 8 HG3 -0.73 0.06 0.00 -0.04 1.46 0.75 2br8E1 LYS 8 HD2 -0.19 -0.02 -0.03 -0.04 1.69 1.41 2br8E1 LYS 8 HD3 -0.12 -0.02 -0.04 -0.04 1.68 1.46 2br8E1 LYS 8 HE2 0.19 0.01 0.01 -0.04 2.99 3.15 2br8E1 LYS 8 HE3 0.19 0.07 0.03 -0.04 2.99 3.24 2br8E1 SER 9 H -0.18 0.23 -0.52 -0.55 8.46 7.44 2br8E1 SER 9 HA -0.02 0.06 0.58 -0.75 4.49 4.35 2br8E1 SER 9 HB2 -0.06 0.25 0.20 -0.04 3.95 4.30 2br8E1 SER 9 HB3 -0.06 0.07 0.09 -0.04 3.93 4.00 2br8E1 ASP 10 H -0.15 0.39 -0.18 -0.55 8.40 7.91 2br8E1 ASP 10 HA -0.03 0.00 0.33 -0.75 4.63 4.18 2br8E1 ASP 10 HB2 -0.11 0.04 0.29 -0.04 2.71 2.88 2br8E1 ASP 10 HB3 -0.01 -0.04 0.00 -0.04 2.70 2.62 2br8E1 LEU 11 H -0.34 0.32 -0.22 -0.55 8.37 7.59 2br8E1 LEU 11 HA -0.05 0.22 0.98 -0.75 4.35 4.74 2br8E1 LEU 11 HB2 -0.15 0.01 0.00 -0.04 1.64 1.47 2br8E1 LEU 11 HB3 -0.08 0.03 0.03 -0.04 1.64 1.58 2br8E1 LEU 11 HG -0.42 0.10 0.02 -0.04 1.64 1.30 2br8E1 LEU 11 HD13 -0.86 -0.03 -0.09 -0.04 0.93 -0.10 2br8E1 LEU 11 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.62 2br8E1 PHE 12 H -0.24 0.25 -0.12 -0.55 8.34 7.68 2br8E1 PHE 12 HA 0.04 0.23 0.88 -0.75 4.62 5.02 2br8E1 PHE 12 HB2 -0.01 0.16 0.14 -0.04 3.15 3.40 2br8E1 PHE 12 HB3 0.03 -0.04 0.14 -0.04 3.06 3.14 2br8E1 PHE 12 HD2 0.03 0.06 -0.03 -0.04 7.28 7.29 2br8E1 PHE 12 HE2 0.15 -0.07 -0.07 -0.04 7.38 7.36 2br8E1 PHE 12 HZ 0.33 -0.06 -0.13 -0.04 7.32 7.42 2br8E1 ASN 13 H 0.05 0.32 -0.17 -0.55 8.53 8.19 2br8E1 ASN 13 HA 0.07 0.16 0.77 -0.75 4.76 5.01 2br8E1 ASN 13 HB2 0.02 0.27 0.15 -0.04 2.88 3.29 2br8E1 ASN 13 HB3 0.03 -0.11 0.17 -0.04 2.79 2.85 2br8E1 ASN 13 HD21 0.05 -0.07 -0.05 -0.04 7.03 6.91 2br8E1 ASN 13 HD22 0.05 0.04 0.02 -0.04 7.74 7.81 2br8E1 ARG 14 H 0.06 0.16 -0.51 -0.55 8.46 7.62 2br8E1 ARG 14 HA 0.03 0.02 0.81 -0.75 4.34 4.45 2br8E1 ARG 14 HB2 0.02 0.16 0.13 -0.04 1.90 2.17 2br8E1 ARG 14 HB3 0.04 0.10 0.08 -0.04 1.80 1.99 2br8E1 ARG 14 HG2 0.04 -0.01 0.02 -0.04 1.67 1.68 2br8E1 ARG 14 HG3 0.05 0.02 -0.22 -0.04 1.67 1.47 2br8E1 ARG 14 HD2 0.03 -0.06 0.03 -0.04 3.22 3.18 2br8E1 ARG 14 HD3 0.03 -0.14 0.15 -0.04 3.22 3.21 2br8E1 SER 15 H 0.04 0.03 0.07 -0.55 8.46 8.05 2br8E1 SER 15 HA 0.04 -0.03 0.26 -0.75 4.49 4.01 2br8E1 SER 15 HB2 0.04 0.03 0.11 -0.04 3.95 4.08 2br8E1 SER 15 HB3 0.03 -0.05 0.02 -0.04 3.93 3.90 2br8E1 PRO 16 HA 0.06 0.10 0.66 -0.51 4.44 4.76 2br8E1 PRO 16 HB2 0.06 0.17 0.07 -0.04 2.28 2.54 2br8E1 PRO 16 HB3 0.05 -0.06 0.04 -0.04 2.02 2.00 2br8E1 PRO 16 HG2 0.07 0.03 -0.07 -0.04 2.03 2.02 2br8E1 PRO 16 HG3 0.05 -0.05 0.01 -0.04 2.03 2.00 2br8E1 PRO 16 HD2 0.07 0.20 -0.12 -0.04 3.68 3.79 2br8E1 PRO 16 HD3 0.05 -0.06 0.03 -0.04 3.65 3.63 2br8E1 MET 17 H 0.08 0.08 0.15 -0.55 8.47 8.24 2br8E1 MET 17 HA 0.17 0.25 0.64 -0.75 4.52 4.83 2br8E1 MET 17 HB2 0.12 0.06 0.02 -0.04 2.15 2.32 2br8E1 MET 17 HB3 0.14 -0.02 -0.04 -0.04 2.03 2.06 2br8E1 MET 17 HG2 0.26 -0.10 0.07 -0.04 2.63 2.83 2br8E1 MET 17 HG3 0.20 0.09 0.13 -0.04 2.56 2.94 2br8E1 MET 17 HE3 0.20 -0.02 -0.11 -0.04 2.10 2.13 2br8E1 TYR 18 H 0.29 0.12 0.09 -0.55 8.29 8.24 2br8E1 TYR 18 HA -0.02 0.13 0.50 -0.75 4.56 4.42 2br8E1 TYR 18 HB2 0.02 0.04 0.09 -0.04 3.06 3.18 2br8E1 TYR 18 HB3 0.03 -0.04 0.16 -0.04 2.98 3.10 2br8E1 TYR 18 HD2 -0.65 0.02 -0.03 -0.04 7.15 6.45 2br8E1 TYR 18 HE2 -0.88 0.01 -0.08 -0.04 6.85 5.85 2br8E1 PRO 19 HA -0.08 0.09 0.42 -0.51 4.44 4.36 2br8E1 PRO 19 HB2 -0.14 0.01 0.09 -0.04 2.28 2.20 2br8E1 PRO 19 HB3 -0.08 0.00 0.12 -0.04 2.02 2.02 2br8E1 PRO 19 HG2 -0.37 0.15 0.01 -0.04 2.03 1.78 2br8E1 PRO 19 HG3 -0.13 -0.02 0.08 -0.04 2.03 1.92 2br8E1 PRO 19 HD2 -0.32 0.01 0.22 -0.04 3.68 3.55 2br8E1 PRO 19 HD3 -0.07 0.27 0.29 -0.04 3.65 4.11 2br8E1 GLY 20 H -1.69 -0.04 -0.61 -0.55 8.43 5.54 2br8E1 GLY 20 HA2 -1.28 -0.03 0.23 -0.51 4.01 2.42 2br8E1 GLY 20 HA3 -0.20 0.15 0.65 -0.51 4.01 4.10 2br8E1 PRO 21 HA -0.17 0.13 0.51 -0.51 4.44 4.40 2br8E1 PRO 21 HB2 -0.20 0.18 0.04 -0.04 2.28 2.25 2br8E1 PRO 21 HB3 -0.20 0.01 0.07 -0.04 2.02 1.86 2br8E1 PRO 21 HG2 -1.04 -0.06 -0.07 -0.04 2.03 0.82 2br8E1 PRO 21 HG3 -0.42 -0.02 -0.02 -0.04 2.03 1.54 2br8E1 PRO 21 HD2 -0.56 0.07 0.14 -0.04 3.68 3.29 2br8E1 PRO 21 HD3 -0.72 0.06 0.10 -0.04 3.65 3.05 2br8E1 THR 22 H -0.06 0.31 0.19 -0.55 8.28 8.17 2br8E1 THR 22 HA 0.04 0.20 0.67 -0.75 4.39 4.55 2br8E1 THR 22 HB 0.01 -0.17 0.19 -0.04 4.32 4.31 2br8E1 THR 22 HG23 -0.02 0.06 -0.12 -0.04 1.22 1.09 2br8E1 LYS 23 H 0.03 0.13 0.11 -0.55 8.42 8.13 2br8E1 LYS 23 HA 0.03 0.30 0.41 -0.75 4.32 4.30 2br8E1 LYS 23 HB2 0.04 -0.04 0.12 -0.04 1.87 1.95 2br8E1 LYS 23 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.75 2br8E1 LYS 23 HG2 -0.08 0.09 0.05 -0.04 1.46 1.48 2br8E1 LYS 23 HG3 0.10 -0.06 -0.03 -0.04 1.46 1.43 2br8E1 LYS 23 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 2br8E1 LYS 23 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 2br8E1 LYS 23 HE2 -0.10 0.01 -0.01 -0.04 2.99 2.85 2br8E1 LYS 23 HE3 -0.17 0.01 -0.00 -0.04 2.99 2.78 2br8E1 ASP 24 H -0.01 -0.01 -0.07 -0.55 8.40 7.76 2br8E1 ASP 24 HA -0.03 0.14 0.60 -0.75 4.63 4.57 2br8E1 ASP 24 HB2 -0.01 -0.04 0.04 -0.04 2.71 2.65 2br8E1 ASP 24 HB3 -0.02 0.04 0.02 -0.04 2.70 2.71 2br8E1 ASP 25 H -0.02 -0.10 -0.47 -0.55 8.40 7.27 2br8E1 ASP 25 HA -0.01 0.22 0.87 -0.75 4.63 4.95 2br8E1 ASP 25 HB2 -0.00 -0.03 -0.03 -0.04 2.71 2.60 2br8E1 ASP 25 HB3 -0.02 -0.15 0.21 -0.04 2.70 2.70 2br8E1 PRO 26 HA -0.02 0.23 0.50 -0.51 4.44 4.63 2br8E1 PRO 26 HB2 0.02 -0.10 -0.06 -0.04 2.28 2.10 2br8E1 PRO 26 HB3 0.01 0.26 0.11 -0.04 2.02 2.36 2br8E1 PRO 26 HG2 -0.01 -0.07 -0.05 -0.04 2.03 1.86 2br8E1 PRO 26 HG3 -0.02 0.03 0.02 -0.04 2.03 2.02 2br8E1 PRO 26 HD2 -0.02 0.06 0.02 -0.04 3.68 3.70 2br8E1 PRO 26 HD3 -0.02 0.18 -0.53 -0.04 3.65 3.24 2br8E1 LEU 27 H -0.00 0.37 0.19 -0.55 8.37 8.38 2br8E1 LEU 27 HA 0.01 0.12 0.89 -0.75 4.35 4.62 2br8E1 LEU 27 HB2 -0.08 0.08 -0.15 -0.04 1.64 1.45 2br8E1 LEU 27 HB3 -0.03 -0.04 0.14 -0.04 1.64 1.67 2br8E1 LEU 27 HG 0.12 -0.02 -0.13 -0.04 1.64 1.57 2br8E1 LEU 27 HD13 0.04 -0.04 0.11 -0.04 0.93 0.99 2br8E1 LEU 27 HD23 -0.15 -0.02 -0.08 -0.04 0.89 0.60 2br8E1 THR 28 H 0.07 0.18 0.19 -0.55 8.28 8.18 2br8E1 THR 28 HA 0.07 0.28 1.10 -0.75 4.39 5.09 2br8E1 THR 28 HB 0.06 -0.03 0.11 -0.04 4.32 4.42 2br8E1 THR 28 HG23 0.05 -0.01 -0.22 -0.04 1.22 1.01 2br8E1 VAL 29 H 0.10 0.79 0.31 -0.55 8.24 8.88 2br8E1 VAL 29 HA 0.26 0.43 1.11 -0.75 4.13 5.18 2br8E1 VAL 29 HB 0.10 -0.03 0.13 -0.04 2.12 2.28 2br8E1 VAL 29 HG13 0.15 -0.02 -0.12 -0.04 0.97 0.93 2br8E1 VAL 29 HG23 0.10 -0.02 -0.12 -0.04 0.95 0.88 2br8E1 THR 30 H 0.16 0.63 0.37 -0.55 8.28 8.89 2br8E1 THR 30 HA 0.04 0.24 0.96 -0.75 4.39 4.88 2br8E1 THR 30 HB 0.04 -0.03 0.06 -0.04 4.32 4.34 2br8E1 THR 30 HG23 0.00 -0.01 -0.25 -0.04 1.22 0.92 2br8E1 LEU 31 H -0.02 0.64 0.42 -0.55 8.37 8.86 2br8E1 LEU 31 HA -0.15 0.43 1.02 -0.75 4.35 4.90 2br8E1 LEU 31 HB2 -0.07 -0.04 -0.13 -0.04 1.64 1.36 2br8E1 LEU 31 HB3 -0.09 0.01 0.07 -0.04 1.64 1.59 2br8E1 LEU 31 HG -0.69 -0.05 -0.21 -0.04 1.64 0.65 2br8E1 LEU 31 HD13 -0.37 0.06 -0.08 -0.04 0.93 0.50 2br8E1 LEU 31 HD23 -0.06 -0.03 -0.15 -0.04 0.89 0.61 2br8E1 GLY 32 H -0.37 0.62 0.35 -0.55 8.43 8.48 2br8E1 GLY 32 HA2 -0.16 0.10 0.75 -0.51 4.01 4.18 2br8E1 GLY 32 HA3 -0.13 -0.01 0.34 -0.51 4.01 3.70 2br8E1 PHE 33 H 0.05 0.17 0.17 -0.55 8.34 8.17 2br8E1 PHE 33 HA -0.06 0.40 1.20 -0.75 4.62 5.40 2br8E1 PHE 33 HB2 -0.17 -0.07 -0.00 -0.04 3.15 2.87 2br8E1 PHE 33 HB3 -0.22 0.04 -0.09 -0.04 3.06 2.74 2br8E1 PHE 33 HD2 -0.37 0.02 -0.14 -0.04 7.28 6.75 2br8E1 PHE 33 HE2 -0.64 0.01 -0.18 -0.04 7.38 6.54 2br8E1 PHE 33 HZ -1.80 -0.00 -0.17 -0.04 7.32 5.32 2br8E1 THR 34 H 0.17 0.75 0.35 -0.55 8.28 9.00 2br8E1 THR 34 HA 0.06 0.22 0.87 -0.75 4.39 4.79 2br8E1 THR 34 HB 0.09 -0.09 0.22 -0.04 4.32 4.49 2br8E1 THR 34 HG23 -0.02 0.00 -0.17 -0.04 1.22 1.00 2br8E1 LEU 35 H 0.06 0.48 0.10 -0.55 8.37 8.45 2br8E1 LEU 35 HA 0.11 0.10 0.90 -0.75 4.35 4.71 2br8E1 LEU 35 HB2 0.02 -0.03 -0.08 -0.04 1.64 1.51 2br8E1 LEU 35 HB3 0.08 0.03 0.04 -0.04 1.64 1.75 2br8E1 LEU 35 HG 0.34 -0.03 -0.34 -0.04 1.64 1.58 2br8E1 LEU 35 HD13 0.11 0.04 -0.08 -0.04 0.93 0.96 2br8E1 LEU 35 HD23 -0.01 -0.00 -0.16 -0.04 0.89 0.68 2br8E1 GLN 36 H 0.01 0.60 0.48 -0.55 8.47 9.01 2br8E1 GLN 36 HA -0.07 0.19 0.60 -0.75 4.36 4.33 2br8E1 GLN 36 HB2 -0.14 0.11 -0.02 -0.04 2.15 2.06 2br8E1 GLN 36 HB3 -0.15 -0.04 -0.04 -0.04 2.02 1.75 2br8E1 GLN 36 HG2 -0.30 0.07 -0.13 -0.04 2.40 2.00 2br8E1 GLN 36 HG3 -0.62 -0.05 -0.16 -0.04 2.39 1.52 2br8E1 GLN 36 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 2br8E1 GLN 36 HE22 -0.08 0.06 -0.03 -0.04 7.69 7.60 2br8E1 ASP 37 H 0.02 0.41 0.30 -0.55 8.40 8.58 2br8E1 ASP 37 HA -0.47 0.09 0.43 -0.75 4.63 3.93 2br8E1 ASP 37 HB2 -0.15 0.14 -0.28 -0.04 2.71 2.37 2br8E1 ASP 37 HB3 -0.05 -0.08 -0.10 -0.04 2.70 2.42 2br8E1 ILE 38 H 0.19 0.23 0.09 -0.55 8.25 8.21 2br8E1 ILE 38 HA 0.01 0.22 0.92 -0.75 4.18 4.57 2br8E1 ILE 38 HB 0.05 -0.03 0.10 -0.04 1.89 1.97 2br8E1 ILE 38 HG12 -0.19 0.03 -0.08 -0.04 1.49 1.22 2br8E1 ILE 38 HG13 0.09 -0.08 -0.17 -0.04 1.21 1.01 2br8E1 ILE 38 HG23 -0.48 0.01 -0.20 -0.04 0.93 0.21 2br8E1 ILE 38 HD13 -0.81 0.01 -0.18 -0.04 0.88 -0.14 2br8E1 VAL 39 H 0.04 0.49 0.10 -0.55 8.24 8.32 2br8E1 VAL 39 HA 0.09 0.07 0.31 -0.75 4.13 3.84 2br8E1 VAL 39 HB 0.03 -0.03 -0.03 -0.04 2.12 2.04 2br8E1 VAL 39 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 2br8E1 VAL 39 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 2br8E1 LYS 40 H 0.03 0.19 0.17 -0.55 8.42 8.26 2br8E1 LYS 40 HA 0.11 0.21 0.85 -0.75 4.32 4.74 2br8E1 LYS 40 HB2 0.04 0.06 -0.16 -0.04 1.87 1.77 2br8E1 LYS 40 HB3 0.02 -0.08 -0.02 -0.04 1.79 1.68 2br8E1 LYS 40 HG2 0.01 -0.03 -0.32 -0.04 1.46 1.08 2br8E1 LYS 40 HG3 0.05 0.04 -0.02 -0.04 1.46 1.48 2br8E1 LYS 40 HD2 0.02 0.01 -0.08 -0.04 1.69 1.60 2br8E1 LYS 40 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 2br8E1 LYS 40 HE2 0.01 0.02 -0.08 -0.04 2.99 2.90 2br8E1 LYS 40 HE3 0.01 -0.03 -0.12 -0.04 2.99 2.81 2br8E1 VAL 41 H 0.09 0.29 0.13 -0.55 8.24 8.19 2br8E1 VAL 41 HA -0.06 0.18 0.85 -0.75 4.13 4.35 2br8E1 VAL 41 HB 0.05 -0.02 0.06 -0.04 2.12 2.17 2br8E1 VAL 41 HG13 0.01 0.00 -0.16 -0.04 0.97 0.78 2br8E1 VAL 41 HG23 -0.42 0.00 -0.22 -0.04 0.95 0.28 2br8E1 ASP 42 H -0.03 0.74 0.26 -0.55 8.40 8.82 2br8E1 ASP 42 HA 0.01 0.08 0.99 -0.75 4.63 4.96 2br8E1 ASP 42 HB2 -0.01 -0.01 -0.07 -0.04 2.71 2.58 2br8E1 ASP 42 HB3 -0.02 -0.02 0.14 -0.04 2.70 2.76 2br8E1 SER 43 H 0.01 0.10 0.19 -0.55 8.46 8.21 2br8E1 SER 43 HA -0.01 0.20 0.75 -0.75 4.49 4.67 2br8E1 SER 43 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 2br8E1 SER 43 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 2br8E1 SER 44 H -0.00 -0.07 0.05 -0.55 8.46 7.89 2br8E1 SER 44 HA -0.00 0.12 0.57 -0.75 4.49 4.42 2br8E1 SER 44 HB2 -0.00 0.03 0.04 -0.04 3.95 3.98 2br8E1 SER 44 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 2br8E1 THR 45 H -0.01 -0.04 -0.06 -0.55 8.28 7.62 2br8E1 THR 45 HA -0.01 0.17 0.57 -0.75 4.39 4.37 2br8E1 THR 45 HB -0.02 0.01 0.03 -0.04 4.32 4.31 2br8E1 THR 45 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 2br8E1 ASN 46 H -0.03 0.12 -0.04 -0.55 8.53 8.03 2br8E1 ASN 46 HA -0.05 0.45 1.17 -0.75 4.76 5.58 2br8E1 ASN 46 HB2 -0.04 -0.06 0.07 -0.04 2.88 2.82 2br8E1 ASN 46 HB3 -0.06 -0.09 -0.16 -0.04 2.79 2.44 2br8E1 ASN 46 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.96 2br8E1 ASN 46 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.62 2br8E1 GLU 47 H -0.06 0.39 -0.11 -0.55 8.60 8.27 2br8E1 GLU 47 HA -0.18 0.34 1.00 -0.75 4.29 4.69 2br8E1 GLU 47 HB2 -0.05 -0.07 -0.04 -0.04 2.09 1.89 2br8E1 GLU 47 HB3 -0.06 -0.01 -0.09 -0.04 1.99 1.78 2br8E1 GLU 47 HG2 -0.04 0.03 -0.21 -0.04 2.34 2.08 2br8E1 GLU 47 HG3 -0.05 -0.08 -0.42 -0.04 2.34 1.74 2br8E1 VAL 48 H -0.34 0.53 0.36 -0.55 8.24 8.24 2br8E1 VAL 48 HA -0.11 0.18 0.86 -0.75 4.13 4.31 2br8E1 VAL 48 HB -0.53 0.01 -0.01 -0.04 2.12 1.55 2br8E1 VAL 48 HG13 -0.11 0.00 -0.15 -0.04 0.97 0.68 2br8E1 VAL 48 HG23 -0.08 0.01 -0.18 -0.04 0.95 0.66 2br8E1 ASP 49 H -0.03 0.70 0.33 -0.55 8.40 8.86 2br8E1 ASP 49 HA 0.11 0.43 1.19 -0.75 4.63 5.60 2br8E1 ASP 49 HB2 0.02 -0.23 0.16 -0.04 2.71 2.63 2br8E1 ASP 49 HB3 0.04 0.05 -0.06 -0.04 2.70 2.69 2br8E1 LEU 50 H 0.16 0.60 0.37 -0.55 8.37 8.96 2br8E1 LEU 50 HA 0.09 0.21 1.09 -0.75 4.35 4.99 2br8E1 LEU 50 HB2 0.32 -0.05 0.08 -0.04 1.64 1.95 2br8E1 LEU 50 HB3 0.24 0.03 -0.02 -0.04 1.64 1.85 2br8E1 LEU 50 HG 0.31 0.03 -0.15 -0.04 1.64 1.79 2br8E1 LEU 50 HD13 -0.14 -0.00 -0.14 -0.04 0.93 0.61 2br8E1 LEU 50 HD23 0.06 0.02 -0.21 -0.04 0.89 0.72 2br8E1 VAL 51 H 0.05 0.63 0.38 -0.55 8.24 8.74 2br8E1 VAL 51 HA -0.12 0.41 0.99 -0.75 4.13 4.65 2br8E1 VAL 51 HB -0.04 -0.06 0.16 -0.04 2.12 2.13 2br8E1 VAL 51 HG13 -0.07 0.01 -0.08 -0.04 0.97 0.78 2br8E1 VAL 51 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.81 2br8E1 TYR 52 H -0.36 0.66 0.37 -0.55 8.29 8.40 2br8E1 TYR 52 HA -0.14 0.06 0.95 -0.75 4.56 4.67 2br8E1 TYR 52 HB2 0.06 0.14 0.02 -0.04 3.06 3.25 2br8E1 TYR 52 HB3 -0.00 -0.08 -0.15 -0.04 2.98 2.70 2br8E1 TYR 52 HD2 0.10 -0.02 -0.50 -0.04 7.15 6.69 2br8E1 TYR 52 HE2 0.12 -0.00 -0.17 -0.04 6.85 6.76 2br8E1 TYR 53 H 0.05 0.60 0.39 -0.55 8.29 8.78 2br8E1 TYR 53 HA 0.02 0.28 1.00 -0.75 4.56 5.11 2br8E1 TYR 53 HB2 0.04 -0.11 0.09 -0.04 3.06 3.04 2br8E1 TYR 53 HB3 -0.01 0.09 -0.08 -0.04 2.98 2.93 2br8E1 TYR 53 HD2 -0.00 0.01 -0.09 -0.04 7.15 7.03 2br8E1 TYR 53 HE2 -0.01 -0.00 -0.08 -0.04 6.85 6.72 2br8E1 GLU 54 H 0.08 0.60 0.14 -0.55 8.60 8.88 2br8E1 GLU 54 HA -0.20 0.17 1.01 -0.75 4.29 4.52 2br8E1 GLU 54 HB2 0.33 -0.06 -0.13 -0.04 2.09 2.19 2br8E1 GLU 54 HB3 -0.03 0.04 0.11 -0.04 1.99 2.08 2br8E1 GLU 54 HG2 -0.27 0.05 -0.33 -0.04 2.34 1.75 2br8E1 GLU 54 HG3 -0.76 -0.03 -0.12 -0.04 2.34 1.40 2br8E1 GLN 55 H -0.23 0.73 0.36 -0.55 8.47 8.78 2br8E1 GLN 55 HA -0.11 0.33 0.99 -0.75 4.36 4.82 2br8E1 GLN 55 HB2 -0.06 -0.05 0.04 -0.04 2.15 2.04 2br8E1 GLN 55 HB3 -0.11 -0.07 0.19 -0.04 2.02 1.98 2br8E1 GLN 55 HG2 -0.04 0.04 -0.21 -0.04 2.40 2.14 2br8E1 GLN 55 HG3 -0.04 -0.00 -0.02 -0.04 2.39 2.28 2br8E1 GLN 55 HE21 -0.03 -0.02 -0.09 -0.04 6.97 6.79 2br8E1 GLN 55 HE22 -0.03 0.03 -0.14 -0.04 7.69 7.51 2br8E1 GLN 56 H 0.01 0.67 0.48 -0.55 8.47 9.09 2br8E1 GLN 56 HA 0.09 0.32 0.99 -0.75 4.36 5.00 2br8E1 GLN 56 HB2 0.35 0.03 0.12 -0.04 2.15 2.62 2br8E1 GLN 56 HB3 0.63 -0.02 -0.03 -0.04 2.02 2.56 2br8E1 GLN 56 HG2 0.06 -0.02 -0.04 -0.04 2.40 2.36 2br8E1 GLN 56 HG3 -0.06 -0.00 -0.32 -0.04 2.39 1.97 2br8E1 GLN 56 HE21 0.03 0.06 -0.08 -0.04 6.97 6.94 2br8E1 GLN 56 HE22 -0.02 -0.04 -0.14 -0.04 7.69 7.45 2br8E1 ARG 57 H 0.24 0.42 0.39 -0.55 8.46 8.95 2br8E1 ARG 57 HA -0.19 0.24 0.78 -0.75 4.34 4.42 2br8E1 ARG 57 HB2 -0.13 0.11 0.28 -0.04 1.90 2.12 2br8E1 ARG 57 HB3 -0.07 -0.06 0.13 -0.04 1.80 1.75 2br8E1 ARG 57 HG2 0.03 0.04 0.06 -0.04 1.67 1.75 2br8E1 ARG 57 HG3 0.02 -0.01 -0.06 -0.04 1.67 1.58 2br8E1 ARG 57 HD2 -0.05 0.01 -0.05 -0.04 3.22 3.09 2br8E1 ARG 57 HD3 -0.04 -0.03 -0.09 -0.04 3.22 3.03 2br8E1 TRP 58 H -0.40 0.55 0.46 -0.55 7.97 8.04 2br8E1 TRP 58 HA 0.02 0.30 0.74 -0.75 4.62 4.93 2br8E1 TRP 58 HB2 0.09 -0.06 0.14 -0.04 3.23 3.35 2br8E1 TRP 58 HB3 0.13 0.05 -0.08 -0.04 3.23 3.28 2br8E1 TRP 58 HD1 0.08 -0.01 -0.22 -0.04 7.22 7.03 2br8E1 TRP 58 HE1 0.30 0.08 -0.07 -0.04 10.20 10.46 2br8E1 TRP 58 HE3 0.10 -0.09 -0.45 -0.04 7.59 7.11 2br8E1 TRP 58 HZ2 -0.02 0.18 -0.01 -0.04 7.44 7.56 2br8E1 TRP 58 HZ3 0.19 -0.02 -0.24 -0.04 7.13 7.01 2br8E1 TRP 58 HH2 -0.07 -0.01 -0.10 -0.04 7.19 6.97 2br8E1 LYS 59 H 0.28 0.24 0.19 -0.55 8.42 8.58 2br8E1 LYS 59 HA -0.10 0.25 0.91 -0.75 4.32 4.63 2br8E1 LYS 59 HB2 -0.04 -0.03 -0.27 -0.04 1.87 1.48 2br8E1 LYS 59 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.77 2br8E1 LYS 59 HG2 -0.07 0.01 -0.34 -0.04 1.46 1.02 2br8E1 LYS 59 HG3 -0.12 -0.04 -0.46 -0.04 1.46 0.80 2br8E1 LYS 59 HD2 -0.06 -0.06 -0.11 -0.04 1.69 1.42 2br8E1 LYS 59 HD3 -0.06 -0.02 -0.09 -0.04 1.68 1.47 2br8E1 LYS 59 HE2 -0.15 0.00 -0.17 -0.04 2.99 2.63 2br8E1 LYS 59 HE3 -0.11 -0.08 -0.07 -0.04 2.99 2.69 2br8E1 LEU 60 H -0.06 0.98 0.33 -0.55 8.37 9.07 2br8E1 LEU 60 HA -0.15 0.18 1.08 -0.75 4.35 4.71 2br8E1 LEU 60 HB2 -0.09 0.04 0.12 -0.04 1.64 1.67 2br8E1 LEU 60 HB3 -0.36 -0.11 0.05 -0.04 1.64 1.18 2br8E1 LEU 60 HG 0.16 -0.02 -0.20 -0.04 1.64 1.54 2br8E1 LEU 60 HD13 -0.31 0.01 -0.04 -0.04 0.93 0.54 2br8E1 LEU 60 HD23 -0.71 0.07 -0.08 -0.04 0.89 0.13 2br8E1 ASN 61 H -0.09 0.23 0.13 -0.55 8.53 8.26 2br8E1 ASN 61 HA -0.05 0.12 0.47 -0.75 4.76 4.55 2br8E1 ASN 61 HB2 -0.03 -0.02 0.12 -0.04 2.88 2.91 2br8E1 ASN 61 HB3 -0.01 0.03 0.02 -0.04 2.79 2.78 2br8E1 ASN 61 HD21 -0.03 0.04 0.04 -0.04 7.03 7.05 2br8E1 ASN 61 HD22 -0.04 -0.01 0.11 -0.04 7.74 7.76 2br8E1 SER 62 H -0.08 0.04 -0.27 -0.55 8.46 7.61 2br8E1 SER 62 HA 0.03 0.11 0.35 -0.75 4.49 4.23 2br8E1 SER 62 HB2 0.07 0.09 0.03 -0.04 3.95 4.10 2br8E1 SER 62 HB3 0.06 0.01 0.05 -0.04 3.93 4.01 2br8E1 LEU 63 H -0.01 0.41 -0.54 -0.55 8.37 7.69 2br8E1 LEU 63 HA 0.14 0.23 0.83 -0.75 4.35 4.80 2br8E1 LEU 63 HB2 0.03 0.06 0.10 -0.04 1.64 1.79 2br8E1 LEU 63 HB3 0.15 -0.03 0.12 -0.04 1.64 1.84 2br8E1 LEU 63 HG 0.07 -0.12 -0.19 -0.04 1.64 1.36 2br8E1 LEU 63 HD13 0.13 -0.02 -0.05 -0.04 0.93 0.96 2br8E1 LEU 63 HD23 0.26 0.03 -0.07 -0.04 0.89 1.07 2br8E1 MET 64 H 0.06 0.27 -0.24 -0.55 8.47 8.01 2br8E1 MET 64 HA -0.11 0.17 0.68 -0.75 4.52 4.52 2br8E1 MET 64 HB2 0.01 0.04 0.10 -0.04 2.15 2.26 2br8E1 MET 64 HB3 -0.05 -0.04 0.05 -0.04 2.03 1.96 2br8E1 MET 64 HG2 -0.15 -0.08 -0.48 -0.04 2.63 1.87 2br8E1 MET 64 HG3 -0.06 0.02 -0.06 -0.04 2.56 2.42 2br8E1 MET 64 HE3 -0.08 -0.02 -0.03 -0.04 2.10 1.94 2br8E1 TRP 65 H -0.29 0.53 0.35 -0.55 7.97 8.01 2br8E1 TRP 65 HA 0.04 0.07 0.34 -0.75 4.62 4.32 2br8E1 TRP 65 HB2 -0.05 -0.06 0.03 -0.04 3.23 3.10 2br8E1 TRP 65 HB3 -0.13 0.16 -0.16 -0.04 3.23 3.06 2br8E1 TRP 65 HD1 0.07 0.01 -0.79 -0.04 7.22 6.47 2br8E1 TRP 65 HE1 0.02 0.55 -0.07 -0.04 10.20 10.65 2br8E1 TRP 65 HE3 -0.03 0.12 -0.44 -0.04 7.59 7.20 2br8E1 TRP 65 HZ2 0.13 -0.15 -0.68 -0.04 7.44 6.70 2br8E1 TRP 65 HZ3 -0.03 0.09 -0.31 -0.04 7.13 6.85 2br8E1 TRP 65 HH2 -0.09 0.08 -0.39 -0.04 7.19 6.75 2br8E1 ASP 66 H 0.36 0.17 0.08 -0.55 8.40 8.46 2br8E1 ASP 66 HA 0.04 0.22 0.83 -0.75 4.63 4.97 2br8E1 ASP 66 HB2 0.11 0.08 0.08 -0.04 2.71 2.95 2br8E1 ASP 66 HB3 0.17 -0.07 0.16 -0.04 2.70 2.93 2br8E1 PRO 67 HA 0.45 0.27 0.29 -0.51 4.44 4.95 2br8E1 PRO 67 HB2 -0.05 -0.05 -0.06 -0.04 2.28 2.07 2br8E1 PRO 67 HB3 0.00 0.10 -0.34 -0.04 2.02 1.74 2br8E1 PRO 67 HG2 -0.60 0.01 0.04 -0.04 2.03 1.43 2br8E1 PRO 67 HG3 -0.59 0.13 0.06 -0.04 2.03 1.58 2br8E1 PRO 67 HD2 -0.12 0.03 0.21 -0.04 3.68 3.76 2br8E1 PRO 67 HD3 -0.25 0.45 0.29 -0.04 3.65 4.10 2br8E1 ASN 68 H 0.07 0.14 -0.32 -0.55 8.53 7.87 2br8E1 ASN 68 HA 0.05 0.02 0.36 -0.75 4.76 4.44 2br8E1 ASN 68 HB2 0.04 0.01 0.02 -0.04 2.88 2.90 2br8E1 ASN 68 HB3 0.02 0.04 -0.01 -0.04 2.79 2.80 2br8E1 ASN 68 HD21 -0.00 0.03 0.00 -0.04 7.03 7.02 2br8E1 ASN 68 HD22 0.01 0.02 -0.00 -0.04 7.74 7.73 2br8E1 GLU 69 H 0.14 0.33 -0.22 -0.55 8.60 8.31 2br8E1 GLU 69 HA -0.08 0.11 0.61 -0.75 4.29 4.17 2br8E1 GLU 69 HB2 0.08 0.05 0.12 -0.04 2.09 2.30 2br8E1 GLU 69 HB3 -0.26 0.04 0.17 -0.04 1.99 1.90 2br8E1 GLU 69 HG2 -0.03 0.03 0.05 -0.04 2.34 2.34 2br8E1 GLU 69 HG3 -0.05 0.02 0.03 -0.04 2.34 2.29 2br8E1 TYR 70 H 0.16 0.26 -0.70 -0.55 8.29 7.46 2br8E1 TYR 70 HA -0.04 0.15 0.64 -0.75 4.56 4.56 2br8E1 TYR 70 HB2 0.06 0.06 -0.00 -0.04 3.06 3.13 2br8E1 TYR 70 HB3 -0.13 -0.05 0.13 -0.04 2.98 2.88 2br8E1 TYR 70 HD2 -0.02 0.05 -0.13 -0.04 7.15 7.01 2br8E1 TYR 70 HE2 -0.05 -0.03 -0.07 -0.04 6.85 6.66 2br8E1 GLY 71 H 0.02 0.24 -0.02 -0.55 8.43 8.13 2br8E1 GLY 71 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 2br8E1 GLY 71 HA3 0.03 -0.01 0.33 -0.51 4.01 3.86 2br8E1 ASN 72 H 0.09 0.33 -0.15 -0.55 8.53 8.25 2br8E1 ASN 72 HA 0.06 -0.07 0.02 -0.75 4.76 4.02 2br8E1 ASN 72 HB2 0.04 0.21 -0.05 -0.04 2.88 3.03 2br8E1 ASN 72 HB3 0.03 -0.04 0.14 -0.04 2.79 2.88 2br8E1 ASN 72 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 2br8E1 ASN 72 HD22 0.02 0.04 -0.10 -0.04 7.74 7.65 2br8E1 ILE 73 H 0.17 0.36 -0.37 -0.55 8.25 7.86 2br8E1 ILE 73 HA 0.15 0.02 0.59 -0.75 4.18 4.18 2br8E1 ILE 73 HB 0.15 0.08 0.09 -0.04 1.89 2.17 2br8E1 ILE 73 HG12 0.07 -0.05 0.02 -0.04 1.49 1.50 2br8E1 ILE 73 HG13 0.08 0.12 -0.06 -0.04 1.21 1.31 2br8E1 ILE 73 HG23 0.21 -0.03 -0.11 -0.04 0.93 0.97 2br8E1 ILE 73 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.74 2br8E1 THR 74 H 0.19 0.12 0.27 -0.55 8.28 8.31 2br8E1 THR 74 HA 0.04 0.15 0.73 -0.75 4.39 4.55 2br8E1 THR 74 HB 0.05 -0.05 0.12 -0.04 4.32 4.41 2br8E1 THR 74 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 2br8E1 ASP 75 H 0.34 0.18 0.18 -0.55 8.40 8.55 2br8E1 ASP 75 HA 0.46 0.24 0.71 -0.75 4.63 5.29 2br8E1 ASP 75 HB2 0.03 0.07 0.03 -0.04 2.71 2.80 2br8E1 ASP 75 HB3 0.06 -0.00 -0.09 -0.04 2.70 2.63 2br8E1 PHE 76 H -0.13 0.68 0.38 -0.55 8.34 8.71 2br8E1 PHE 76 HA 0.05 0.01 0.43 -0.75 4.62 4.36 2br8E1 PHE 76 HB2 -0.00 0.03 0.13 -0.04 3.15 3.27 2br8E1 PHE 76 HB3 -0.02 0.09 0.01 -0.04 3.06 3.11 2br8E1 PHE 76 HD2 -0.10 0.07 -0.43 -0.04 7.28 6.79 2br8E1 PHE 76 HE2 -0.28 0.03 -0.21 -0.04 7.38 6.88 2br8E1 PHE 76 HZ -0.22 0.06 -0.15 -0.04 7.32 6.97 2br8E1 ARG 77 H 0.19 0.11 0.18 -0.55 8.46 8.40 2br8E1 ARG 77 HA 0.04 0.36 1.00 -0.75 4.34 4.98 2br8E1 ARG 77 HB2 0.08 -0.03 0.01 -0.04 1.90 1.93 2br8E1 ARG 77 HB3 0.05 0.03 0.01 -0.04 1.80 1.85 2br8E1 ARG 77 HG2 0.08 -0.06 0.08 -0.04 1.67 1.72 2br8E1 ARG 77 HG3 0.04 0.01 -0.01 -0.04 1.67 1.68 2br8E1 ARG 77 HD2 0.02 0.01 -0.08 -0.04 3.22 3.13 2br8E1 ARG 77 HD3 0.02 0.09 -0.10 -0.04 3.22 3.18 2br8E1 THR 78 H 0.05 0.68 0.37 -0.55 8.28 8.83 2br8E1 THR 78 HA 0.12 0.06 0.60 -0.75 4.39 4.43 2br8E1 THR 78 HB 0.52 0.06 -0.31 -0.04 4.32 4.56 2br8E1 THR 78 HG23 0.11 0.05 -0.23 -0.04 1.22 1.12 2br8E1 SER 79 H 0.01 0.15 0.16 -0.55 8.46 8.24 2br8E1 SER 79 HA -0.01 0.13 0.67 -0.75 4.49 4.52 2br8E1 SER 79 HB2 -0.01 0.04 0.19 -0.04 3.95 4.12 2br8E1 SER 79 HB3 -0.05 0.02 0.13 -0.04 3.93 3.99 2br8E1 ALA 80 H -0.06 0.58 0.29 -0.55 8.40 8.67 2br8E1 ALA 80 HA -0.20 0.11 0.34 -0.75 4.34 3.83 2br8E1 ALA 80 HB3 -0.36 -0.00 -0.07 -0.04 1.41 0.94 2br8E1 ALA 81 H -0.07 0.02 -0.25 -0.55 8.40 7.56 2br8E1 ALA 81 HA -0.07 0.17 0.53 -0.75 4.34 4.23 2br8E1 ALA 81 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.38 2br8E1 ASP 82 H -0.14 0.39 -0.56 -0.55 8.40 7.55 2br8E1 ASP 82 HA -0.22 0.10 0.52 -0.75 4.63 4.28 2br8E1 ASP 82 HB2 -0.29 0.27 0.05 -0.04 2.71 2.70 2br8E1 ASP 82 HB3 -0.93 -0.00 0.04 -0.04 2.70 1.77 2br8E1 ILE 83 H -0.09 0.32 -0.36 -0.55 8.25 7.57 2br8E1 ILE 83 HA 0.08 0.18 0.84 -0.75 4.18 4.53 2br8E1 ILE 83 HB 0.25 0.01 0.03 -0.04 1.89 2.13 2br8E1 ILE 83 HG12 -0.06 -0.05 -0.12 -0.04 1.49 1.22 2br8E1 ILE 83 HG13 -0.01 0.18 -0.12 -0.04 1.21 1.22 2br8E1 ILE 83 HG23 0.10 -0.01 -0.24 -0.04 0.93 0.74 2br8E1 ILE 83 HD13 0.09 -0.00 -0.13 -0.04 0.88 0.80 2br8E1 TRP 84 H 0.43 0.07 0.11 -0.55 7.97 8.04 2br8E1 TRP 84 HA 0.07 0.11 0.61 -0.75 4.62 4.65 2br8E1 TRP 84 HB2 0.22 0.06 0.12 -0.04 3.23 3.58 2br8E1 TRP 84 HB3 0.24 -0.07 0.09 -0.04 3.23 3.45 2br8E1 TRP 84 HD1 0.07 0.12 -0.03 -0.04 7.22 7.34 2br8E1 TRP 84 HE1 0.05 0.01 -0.10 -0.04 10.20 10.12 2br8E1 TRP 84 HE3 -0.14 -0.01 -0.32 -0.04 7.59 7.08 2br8E1 TRP 84 HZ2 -0.09 -0.03 -0.07 -0.04 7.44 7.21 2br8E1 TRP 84 HZ3 -1.16 -0.03 -0.16 -0.04 7.13 5.74 2br8E1 TRP 84 HH2 -0.31 -0.04 -0.10 -0.04 7.19 6.70 2br8E1 THR 85 H -0.82 0.23 0.15 -0.55 8.28 7.29 2br8E1 THR 85 HA -0.98 0.17 0.80 -0.75 4.39 3.64 2br8E1 THR 85 HB -0.32 0.01 0.02 -0.04 4.32 3.99 2br8E1 THR 85 HG23 -0.12 0.02 -0.29 -0.04 1.22 0.79 2br8E1 PRO 86 HA -0.79 0.05 0.36 -0.51 4.44 3.54 2br8E1 PRO 86 HB2 -0.25 -0.06 -0.07 -0.04 2.28 1.86 2br8E1 PRO 86 HB3 -0.18 0.02 0.03 -0.04 2.02 1.85 2br8E1 PRO 86 HG2 -0.63 0.04 -0.02 -0.04 2.03 1.37 2br8E1 PRO 86 HG3 -0.92 0.07 -0.03 -0.04 2.03 1.11 2br8E1 PRO 86 HD2 -0.97 0.11 0.11 -0.04 3.68 2.89 2br8E1 PRO 86 HD3 -2.49 0.21 0.12 -0.04 3.65 1.44 2br8E1 ASP 87 H 0.02 0.10 0.10 -0.55 8.40 8.07 2br8E1 ASP 87 HA -0.04 0.28 0.70 -0.75 4.63 4.81 2br8E1 ASP 87 HB2 0.11 0.05 0.19 -0.04 2.71 3.01 2br8E1 ASP 87 HB3 0.08 0.12 0.11 -0.04 2.70 2.96 2br8E1 ILE 88 H -0.01 0.24 -0.56 -0.55 8.25 7.38 2br8E1 ILE 88 HA 0.14 0.06 0.17 -0.75 4.18 3.78 2br8E1 ILE 88 HB 0.06 0.06 -0.04 -0.04 1.89 1.92 2br8E1 ILE 88 HG12 -0.00 -0.06 -0.17 -0.04 1.49 1.22 2br8E1 ILE 88 HG13 0.03 0.05 -0.14 -0.04 1.21 1.12 2br8E1 ILE 88 HG23 0.16 -0.01 -0.31 -0.04 0.93 0.73 2br8E1 ILE 88 HD13 0.10 -0.00 -0.21 -0.04 0.88 0.72 2br8E1 THR 89 H 0.12 0.58 0.29 -0.55 8.28 8.71 2br8E1 THR 89 HA 0.08 0.10 0.77 -0.75 4.39 4.58 2br8E1 THR 89 HB 0.40 0.04 0.00 -0.04 4.32 4.72 2br8E1 THR 89 HG23 -0.15 0.05 -0.06 -0.04 1.22 1.02 2br8E1 ALA 90 H -0.08 0.14 0.17 -0.55 8.40 8.08 2br8E1 ALA 90 HA -0.92 0.24 0.83 -0.75 4.34 3.73 2br8E1 ALA 90 HB3 -0.43 -0.01 0.12 -0.04 1.41 1.05 2br8E1 TYR 91 H -0.22 0.70 0.33 -0.55 8.29 8.54 2br8E1 TYR 91 HA 0.19 0.15 0.48 -0.75 4.56 4.63 2br8E1 TYR 91 HB2 0.00 -0.07 0.10 -0.04 3.06 3.05 2br8E1 TYR 91 HB3 0.07 0.00 0.10 -0.04 2.98 3.12 2br8E1 TYR 91 HD2 0.24 -0.04 -0.16 -0.04 7.15 7.15 2br8E1 TYR 91 HE2 0.21 0.02 -0.20 -0.04 6.85 6.84 2br8E1 SER 92 H -0.01 -0.01 -0.26 -0.55 8.46 7.63 2br8E1 SER 92 HA 0.10 0.29 0.84 -0.75 4.49 4.97 2br8E1 SER 92 HB2 0.11 -0.02 0.28 -0.04 3.95 4.27 2br8E1 SER 92 HB3 0.10 0.08 -0.05 -0.04 3.93 4.02 2br8E1 SER 93 H 0.02 0.14 -0.06 -0.55 8.46 8.01 2br8E1 SER 93 HA 0.11 0.17 0.88 -0.75 4.49 4.90 2br8E1 SER 93 HB2 0.03 0.10 0.27 -0.04 3.95 4.31 2br8E1 SER 93 HB3 -0.00 -0.11 0.17 -0.04 3.93 3.95 2br8E1 THR 94 H 0.05 0.45 0.25 -0.55 8.28 8.49 2br8E1 THR 94 HA 0.02 0.23 0.87 -0.75 4.39 4.75 2br8E1 THR 94 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 2br8E1 THR 94 HG23 0.01 0.00 -0.23 -0.04 1.22 0.96 2br8E1 ARG 95 H 0.02 0.18 0.20 -0.55 8.46 8.31 2br8E1 ARG 95 HA -0.00 0.18 0.59 -0.75 4.34 4.35 2br8E1 ARG 95 HB2 0.02 -0.15 -0.01 -0.04 1.90 1.71 2br8E1 ARG 95 HB3 0.00 0.14 0.04 -0.04 1.80 1.93 2br8E1 ARG 95 HG2 -0.00 0.07 0.07 -0.04 1.67 1.77 2br8E1 ARG 95 HG3 0.00 0.01 -0.42 -0.04 1.67 1.22 2br8E1 ARG 95 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.06 2br8E1 ARG 95 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 2br8E1 PRO 96 HA -0.03 0.03 0.55 -0.51 4.44 4.48 2br8E1 PRO 96 HB2 -0.02 0.04 0.01 -0.04 2.28 2.27 2br8E1 PRO 96 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 2br8E1 PRO 96 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 2br8E1 PRO 96 HG3 -0.03 0.05 0.06 -0.04 2.03 2.08 2br8E1 PRO 96 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 2br8E1 PRO 96 HD3 -0.01 0.15 0.15 -0.04 3.65 3.89 2br8E1 VAL 97 H -0.01 0.07 0.22 -0.55 8.24 7.98 2br8E1 VAL 97 HA 0.01 0.11 0.64 -0.75 4.13 4.13 2br8E1 VAL 97 HB 0.05 -0.03 0.15 -0.04 2.12 2.26 2br8E1 VAL 97 HG13 0.04 -0.01 0.14 -0.04 0.97 1.11 2br8E1 VAL 97 HG23 0.02 0.01 -0.13 -0.04 0.95 0.80 2br8E1 GLN 98 H -0.02 0.46 0.40 -0.55 8.47 8.76 2br8E1 GLN 98 HA -0.01 0.15 0.85 -0.75 4.36 4.59 2br8E1 GLN 98 HB2 -0.02 -0.10 0.14 -0.04 2.15 2.13 2br8E1 GLN 98 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 2br8E1 GLN 98 HG2 -0.01 0.04 -0.03 -0.04 2.40 2.37 2br8E1 GLN 98 HG3 -0.01 0.08 0.03 -0.04 2.39 2.46 2br8E1 GLN 98 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2br8E1 GLN 98 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 2br8E1 VAL 99 H -0.01 0.19 0.20 -0.55 8.24 8.06 2br8E1 VAL 99 HA -0.03 0.25 0.90 -0.75 4.13 4.50 2br8E1 VAL 99 HB -0.00 -0.02 0.20 -0.04 2.12 2.25 2br8E1 VAL 99 HG13 0.00 -0.02 0.02 -0.04 0.97 0.92 2br8E1 VAL 99 HG23 0.00 0.02 -0.03 -0.04 0.95 0.91 2br8E1 LEU 100 H -0.03 0.71 0.16 -0.55 8.37 8.66 2br8E1 LEU 100 HA -0.02 0.17 0.63 -0.75 4.35 4.38 2br8E1 LEU 100 HB2 -0.02 -0.03 -0.30 -0.04 1.64 1.25 2br8E1 LEU 100 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.66 2br8E1 LEU 100 HG -0.02 0.02 -0.09 -0.04 1.64 1.51 2br8E1 LEU 100 HD13 -0.03 0.06 -0.46 -0.04 0.93 0.45 2br8E1 LEU 100 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.60 2br8E1 SER 101 H -0.02 0.24 -0.12 -0.55 8.46 8.01 2br8E1 SER 101 HA -0.02 0.14 0.63 -0.75 4.49 4.48 2br8E1 SER 101 HB2 -0.06 0.09 0.21 -0.04 3.95 4.15 2br8E1 SER 101 HB3 -0.05 0.06 -0.12 -0.04 3.93 3.78 2br8E1 PRO 102 HA 0.02 0.05 0.63 -0.51 4.44 4.63 2br8E1 PRO 102 HB2 0.01 0.01 -0.00 -0.04 2.28 2.25 2br8E1 PRO 102 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 2br8E1 PRO 102 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 2br8E1 PRO 102 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 2br8E1 PRO 102 HD2 -0.03 0.11 0.25 -0.04 3.68 3.96 2br8E1 PRO 102 HD3 -0.02 0.15 0.14 -0.04 3.65 3.89 2br8E1 GLN 103 H 0.05 0.18 0.11 -0.55 8.47 8.26 2br8E1 GLN 103 HA 0.25 0.17 0.79 -0.75 4.36 4.82 2br8E1 GLN 103 HB2 0.11 -0.07 0.24 -0.04 2.15 2.38 2br8E1 GLN 103 HB3 0.37 0.05 0.09 -0.04 2.02 2.48 2br8E1 GLN 103 HG2 0.10 0.06 -0.11 -0.04 2.40 2.41 2br8E1 GLN 103 HG3 0.07 0.03 -0.03 -0.04 2.39 2.42 2br8E1 GLN 103 HE21 0.05 0.03 0.01 -0.04 6.97 7.01 2br8E1 GLN 103 HE22 0.04 -0.01 0.03 -0.04 7.69 7.71 2br8E1 ILE 104 H 0.18 0.35 -0.01 -0.55 8.25 8.23 2br8E1 ILE 104 HA 0.02 0.12 0.89 -0.75 4.18 4.46 2br8E1 ILE 104 HB 0.04 0.01 -0.03 -0.04 1.89 1.87 2br8E1 ILE 104 HG12 0.03 0.04 -0.20 -0.04 1.49 1.32 2br8E1 ILE 104 HG13 0.04 -0.21 -0.60 -0.04 1.21 0.40 2br8E1 ILE 104 HG23 0.03 0.01 -0.20 -0.04 0.93 0.73 2br8E1 ILE 104 HD13 0.02 0.02 -0.09 -0.04 0.88 0.78 2br8E1 ALA 105 H -0.03 0.74 0.30 -0.55 8.40 8.87 2br8E1 ALA 105 HA 0.02 0.24 1.16 -0.75 4.34 5.00 2br8E1 ALA 105 HB3 -0.19 0.01 0.01 -0.04 1.41 1.20 2br8E1 VAL 106 H -0.08 0.45 0.34 -0.55 8.24 8.39 2br8E1 VAL 106 HA -0.09 0.23 0.97 -0.75 4.13 4.49 2br8E1 VAL 106 HB -0.04 -0.03 0.01 -0.04 2.12 2.02 2br8E1 VAL 106 HG13 -0.09 -0.00 0.03 -0.04 0.97 0.87 2br8E1 VAL 106 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.67 2br8E1 VAL 107 H -0.36 0.86 0.37 -0.55 8.24 8.56 2br8E1 VAL 107 HA -0.24 0.33 1.12 -0.75 4.13 4.58 2br8E1 VAL 107 HB -1.13 -0.04 0.06 -0.04 2.12 0.97 2br8E1 VAL 107 HG13 0.00 0.03 -0.11 -0.04 0.97 0.85 2br8E1 VAL 107 HG23 -0.14 -0.00 -0.19 -0.04 0.95 0.58 2br8E1 THR 108 H -0.19 0.66 0.32 -0.55 8.28 8.52 2br8E1 THR 108 HA -0.08 0.19 1.02 -0.75 4.39 4.77 2br8E1 THR 108 HB -0.26 -0.09 0.16 -0.04 4.32 4.08 2br8E1 THR 108 HG23 -0.28 -0.04 0.08 -0.04 1.22 0.93 2br8E1 HIS 109 H -0.45 0.70 0.37 -0.55 8.41 8.48 2br8E1 HIS 109 HA -2.69 0.12 0.38 -0.75 4.63 1.69 2br8E1 HIS 109 HB2 -1.40 0.17 0.17 -0.04 3.26 2.17 2br8E1 HIS 109 HB3 -1.23 0.07 0.18 -0.04 3.20 2.18 2br8E1 HIS 109 HD2 -0.23 0.17 0.25 -0.04 6.97 7.11 2br8E1 HIS 109 HE1 -0.15 -0.02 0.00 -0.04 7.75 7.54 2br8E1 ASP 110 H -0.87 0.02 -0.23 -0.55 8.40 6.77 2br8E1 ASP 110 HA -0.39 0.16 0.66 -0.75 4.63 4.31 2br8E1 ASP 110 HB2 -0.27 0.03 0.12 -0.04 2.71 2.55 2br8E1 ASP 110 HB3 -0.56 -0.01 0.08 -0.04 2.70 2.18 2br8E1 GLY 111 H -0.37 0.58 -0.30 -0.55 8.43 7.79 2br8E1 GLY 111 HA2 -0.10 0.18 0.08 -0.51 4.01 3.66 2br8E1 GLY 111 HA3 -0.12 0.20 0.49 -0.51 4.01 4.07 2br8E1 SER 112 H -0.25 -0.04 -0.10 -0.55 8.46 7.52 2br8E1 SER 112 HA -0.22 0.23 1.05 -0.75 4.49 4.79 2br8E1 SER 112 HB2 -0.20 0.08 0.07 -0.04 3.95 3.86 2br8E1 SER 112 HB3 -0.17 0.01 -0.00 -0.04 3.93 3.72 2br8E1 VAL 113 H -0.52 0.69 0.47 -0.55 8.24 8.33 2br8E1 VAL 113 HA -0.40 0.36 1.12 -0.75 4.13 4.45 2br8E1 VAL 113 HB -2.01 -0.09 0.06 -0.04 2.12 0.04 2br8E1 VAL 113 HG13 -0.59 0.02 -0.09 -0.04 0.97 0.26 2br8E1 VAL 113 HG23 -0.21 0.02 -0.18 -0.04 0.95 0.53 2br8E1 MET 114 H -0.31 0.51 0.43 -0.55 8.47 8.55 2br8E1 MET 114 HA -0.26 0.37 0.97 -0.75 4.52 4.85 2br8E1 MET 114 HB2 -0.16 0.02 -0.06 -0.04 2.15 1.91 2br8E1 MET 114 HB3 -0.12 -0.06 0.06 -0.04 2.03 1.86 2br8E1 MET 114 HG2 -0.05 0.09 0.12 -0.04 2.63 2.75 2br8E1 MET 114 HG3 -0.06 -0.02 -0.03 -0.04 2.56 2.41 2br8E1 MET 114 HE3 -0.03 0.00 -0.09 -0.04 2.10 1.94 2br8E1 PHE 115 H 0.05 0.22 0.22 -0.55 8.34 8.28 2br8E1 PHE 115 HA -0.04 0.11 0.80 -0.75 4.62 4.74 2br8E1 PHE 115 HB2 -0.01 0.01 -0.47 -0.04 3.15 2.64 2br8E1 PHE 115 HB3 0.14 0.08 0.16 -0.04 3.06 3.40 2br8E1 PHE 115 HD2 0.17 0.04 -0.04 -0.04 7.28 7.41 2br8E1 PHE 115 HE2 0.03 -0.07 -0.05 -0.04 7.38 7.25 2br8E1 PHE 115 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 2br8E1 ILE 116 H 0.03 0.19 0.14 -0.55 8.25 8.06 2br8E1 ILE 116 HA -0.24 0.49 0.92 -0.75 4.18 4.59 2br8E1 ILE 116 HB -0.14 -0.02 0.21 -0.04 1.89 1.90 2br8E1 ILE 116 HG12 -0.05 0.03 -0.28 -0.04 1.49 1.14 2br8E1 ILE 116 HG13 -0.04 -0.03 -0.09 -0.04 1.21 1.00 2br8E1 ILE 116 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.59 2br8E1 ILE 116 HD13 -0.04 -0.00 -0.06 -0.04 0.88 0.73 2br8E1 PRO 117 HA -0.13 0.15 0.80 -0.51 4.44 4.75 2br8E1 PRO 117 HB2 -0.10 0.08 -0.01 -0.04 2.28 2.21 2br8E1 PRO 117 HB3 -0.08 0.02 0.11 -0.04 2.02 2.02 2br8E1 PRO 117 HG2 -0.31 0.01 0.04 -0.04 2.03 1.74 2br8E1 PRO 117 HG3 -0.65 0.03 0.03 -0.04 2.03 1.39 2br8E1 PRO 117 HD2 -0.64 0.47 0.16 -0.04 3.68 3.63 2br8E1 PRO 117 HD3 -1.53 -0.00 -0.06 -0.04 3.65 2.01 2br8E1 ALA 118 H -0.08 0.12 0.16 -0.55 8.40 8.05 2br8E1 ALA 118 HA 0.19 0.22 0.91 -0.75 4.34 4.91 2br8E1 ALA 118 HB3 0.07 -0.01 -0.03 -0.04 1.41 1.40 2br8E1 GLN 119 H -0.15 0.59 0.40 -0.55 8.47 8.77 2br8E1 GLN 119 HA -0.12 0.27 1.10 -0.75 4.36 4.85 2br8E1 GLN 119 HB2 -0.43 -0.01 -0.09 -0.04 2.15 1.58 2br8E1 GLN 119 HB3 -0.32 -0.02 -0.12 -0.04 2.02 1.52 2br8E1 GLN 119 HG2 -0.05 0.07 -0.10 -0.04 2.40 2.28 2br8E1 GLN 119 HG3 -0.08 0.10 -0.55 -0.04 2.39 1.82 2br8E1 GLN 119 HE21 0.02 0.00 -0.08 -0.04 6.97 6.87 2br8E1 GLN 119 HE22 -0.03 0.10 -0.23 -0.04 7.69 7.48 2br8E1 ARG 120 H -0.10 0.64 0.33 -0.55 8.46 8.78 2br8E1 ARG 120 HA -0.12 0.35 1.11 -0.75 4.34 4.92 2br8E1 ARG 120 HB2 -0.05 -0.01 0.04 -0.04 1.90 1.84 2br8E1 ARG 120 HB3 -0.03 -0.07 0.16 -0.04 1.80 1.82 2br8E1 ARG 120 HG2 0.01 -0.04 -0.24 -0.04 1.67 1.35 2br8E1 ARG 120 HG3 -0.01 0.05 -0.06 -0.04 1.67 1.62 2br8E1 ARG 120 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.10 2br8E1 ARG 120 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 2br8E1 LEU 121 H 0.05 0.62 0.31 -0.55 8.37 8.80 2br8E1 LEU 121 HA 0.07 0.16 1.02 -0.75 4.35 4.84 2br8E1 LEU 121 HB2 0.24 0.03 -0.10 -0.04 1.64 1.76 2br8E1 LEU 121 HB3 0.35 -0.02 0.08 -0.04 1.64 2.01 2br8E1 LEU 121 HG 0.20 0.00 -0.52 -0.04 1.64 1.28 2br8E1 LEU 121 HD13 0.07 -0.01 0.05 -0.04 0.93 1.00 2br8E1 LEU 121 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.67 2br8E1 SER 122 H 0.08 0.22 0.13 -0.55 8.46 8.34 2br8E1 SER 122 HA 0.11 0.32 1.00 -0.75 4.49 5.17 2br8E1 SER 122 HB2 0.04 -0.06 0.11 -0.04 3.95 3.99 2br8E1 SER 122 HB3 0.02 0.03 -0.04 -0.04 3.93 3.90 2br8E1 PHE 123 H 0.04 0.56 0.34 -0.55 8.34 8.72 2br8E1 PHE 123 HA -0.01 0.13 0.95 -0.75 4.62 4.94 2br8E1 PHE 123 HB2 -0.03 0.09 -0.06 -0.04 3.15 3.11 2br8E1 PHE 123 HB3 -0.02 -0.09 -0.37 -0.04 3.06 2.55 2br8E1 PHE 123 HD2 -0.00 0.07 -0.10 -0.04 7.28 7.21 2br8E1 PHE 123 HE2 -0.01 -0.01 -0.20 -0.04 7.38 7.12 2br8E1 PHE 123 HZ 0.01 -0.05 -0.21 -0.04 7.32 7.03 2br8E1 MET 124 H 0.13 0.51 0.27 -0.55 8.47 8.83 2br8E1 MET 124 HA -0.12 0.19 0.56 -0.75 4.52 4.40 2br8E1 MET 124 HB2 0.07 -0.02 0.29 -0.04 2.15 2.44 2br8E1 MET 124 HB3 -0.01 -0.03 0.09 -0.04 2.03 2.05 2br8E1 MET 124 HG2 -0.00 -0.03 0.04 -0.04 2.63 2.59 2br8E1 MET 124 HG3 0.03 0.08 0.06 -0.04 2.56 2.69 2br8E1 MET 124 HE3 0.04 0.03 -0.04 -0.04 2.10 2.09 2br8E1 CYS 125 H -0.24 0.69 0.29 -0.55 8.50 8.70 2br8E1 CYS 125 HA -0.11 0.05 0.50 -0.75 4.58 4.27 2br8E1 CYS 125 HB2 -0.57 0.06 -0.16 -0.04 2.97 2.26 2br8E1 CYS 125 HB3 -0.38 -0.07 -0.14 -0.04 2.97 2.34 2br8E1 ASP 126 H -0.04 0.18 0.09 -0.55 8.40 8.08 2br8E1 ASP 126 HA -0.04 0.17 0.77 -0.75 4.63 4.77 2br8E1 ASP 126 HB2 -0.03 0.01 0.13 -0.04 2.71 2.78 2br8E1 ASP 126 HB3 -0.03 0.04 0.22 -0.04 2.70 2.89 2br8E1 PRO 127 HA -0.08 0.18 0.30 -0.51 4.44 4.32 2br8E1 PRO 127 HB2 -0.01 -0.08 -0.03 -0.04 2.28 2.12 2br8E1 PRO 127 HB3 0.02 0.04 -0.11 -0.04 2.02 1.93 2br8E1 PRO 127 HG2 -0.01 -0.08 -0.14 -0.04 2.03 1.76 2br8E1 PRO 127 HG3 -0.02 0.12 -0.15 -0.04 2.03 1.94 2br8E1 PRO 127 HD2 -0.03 0.03 0.18 -0.04 3.68 3.83 2br8E1 PRO 127 HD3 -0.05 0.45 0.39 -0.04 3.65 4.40 2br8E1 THR 128 H -0.04 0.08 -0.38 -0.55 8.28 7.40 2br8E1 THR 128 HA -0.03 -0.08 0.39 -0.75 4.39 3.91 2br8E1 THR 128 HB -0.03 0.05 0.05 -0.04 4.32 4.36 2br8E1 THR 128 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.08 2br8E1 GLY 129 H -0.03 0.01 0.23 -0.55 8.43 8.10 2br8E1 GLY 129 HA2 -0.03 -0.08 0.33 -0.51 4.01 3.72 2br8E1 GLY 129 HA3 -0.06 0.29 0.65 -0.51 4.01 4.39 2br8E1 VAL 130 H -0.05 0.20 0.10 -0.55 8.24 7.94 2br8E1 VAL 130 HA -0.14 0.17 0.44 -0.75 4.13 3.84 2br8E1 VAL 130 HB -0.11 0.19 0.06 -0.04 2.12 2.22 2br8E1 VAL 130 HG13 0.06 -0.03 0.01 -0.04 0.97 0.97 2br8E1 VAL 130 HG23 0.14 -0.01 -0.13 -0.04 0.95 0.91 2br8E1 ASP 131 H 0.01 -0.02 -0.02 -0.55 8.40 7.83 2br8E1 ASP 131 HA 0.05 0.13 0.57 -0.75 4.63 4.62 2br8E1 ASP 131 HB2 0.02 0.05 0.05 -0.04 2.71 2.79 2br8E1 ASP 131 HB3 0.04 0.01 0.10 -0.04 2.70 2.81 2br8E1 SER 132 H -0.01 0.00 -0.56 -0.55 8.46 7.34 2br8E1 SER 132 HA -0.00 0.08 0.44 -0.75 4.49 4.25 2br8E1 SER 132 HB2 -0.01 -0.06 0.15 -0.04 3.95 3.98 2br8E1 SER 132 HB3 -0.02 -0.10 0.09 -0.04 3.93 3.86 2br8E1 GLU 133 H -0.01 0.06 0.18 -0.55 8.60 8.29 2br8E1 GLU 133 HA -0.00 0.20 0.41 -0.75 4.29 4.15 2br8E1 GLU 133 HB2 -0.00 -0.02 0.15 -0.04 2.09 2.18 2br8E1 GLU 133 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 2br8E1 GLU 133 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 2br8E1 GLU 133 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 2br8E1 GLU 134 H -0.02 -0.01 -0.01 -0.55 8.60 8.01 2br8E1 GLU 134 HA -0.02 0.09 0.49 -0.75 4.29 4.10 2br8E1 GLU 134 HB2 -0.03 0.05 0.02 -0.04 2.09 2.09 2br8E1 GLU 134 HB3 -0.02 0.02 0.05 -0.04 1.99 2.00 2br8E1 GLU 134 HG2 -0.01 -0.12 0.04 -0.04 2.34 2.21 2br8E1 GLU 134 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 2br8E1 GLY 135 H -0.04 -0.04 -0.55 -0.55 8.43 7.26 2br8E1 GLY 135 HA2 -0.09 0.12 0.36 -0.51 4.01 3.89 2br8E1 GLY 135 HA3 -0.09 0.06 0.32 -0.51 4.01 3.78 2br8E1 VAL 136 H -0.36 0.71 0.40 -0.55 8.24 8.44 2br8E1 VAL 136 HA -0.16 0.13 0.73 -0.75 4.13 4.07 2br8E1 VAL 136 HB -0.24 -0.02 -0.54 -0.04 2.12 1.27 2br8E1 VAL 136 HG13 -0.79 -0.02 -0.21 -0.04 0.97 -0.08 2br8E1 VAL 136 HG23 -0.14 -0.02 -0.03 -0.04 0.95 0.72 2br8E1 THR 137 H -0.11 0.24 0.15 -0.55 8.28 8.02 2br8E1 THR 137 HA 0.00 0.27 1.09 -0.75 4.39 5.00 2br8E1 THR 137 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 2br8E1 THR 137 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.98 2br8E1 CYS 138 H 0.21 0.62 0.33 -0.55 8.50 9.10 2br8E1 CYS 138 HA 0.14 0.17 0.90 -0.75 4.58 5.04 2br8E1 CYS 138 HB2 0.44 -0.05 -0.00 -0.04 2.97 3.32 2br8E1 CYS 138 HB3 0.48 0.06 0.01 -0.04 2.97 3.48 2br8E1 ALA 139 H 0.24 0.33 0.23 -0.55 8.40 8.65 2br8E1 ALA 139 HA 0.03 0.36 0.94 -0.75 4.34 4.92 2br8E1 ALA 139 HB3 0.05 -0.01 -0.10 -0.04 1.41 1.30 2br8E1 VAL 140 H -0.10 0.64 0.29 -0.55 8.24 8.51 2br8E1 VAL 140 HA -0.05 0.09 0.64 -0.75 4.13 4.06 2br8E1 VAL 140 HB -0.54 0.12 -0.05 -0.04 2.12 1.61 2br8E1 VAL 140 HG13 -0.59 -0.00 -0.07 -0.04 0.97 0.27 2br8E1 VAL 140 HG23 -0.44 -0.00 -0.08 -0.04 0.95 0.39 2br8E1 LYS 141 H -0.03 0.15 0.13 -0.55 8.42 8.11 2br8E1 LYS 141 HA 0.01 0.18 0.88 -0.75 4.32 4.64 2br8E1 LYS 141 HB2 0.17 -0.03 0.09 -0.04 1.87 2.06 2br8E1 LYS 141 HB3 0.07 0.09 -0.04 -0.04 1.79 1.87 2br8E1 LYS 141 HG2 0.07 0.01 -0.09 -0.04 1.46 1.41 2br8E1 LYS 141 HG3 0.06 -0.05 -0.08 -0.04 1.46 1.35 2br8E1 LYS 141 HD2 0.16 0.01 -0.04 -0.04 1.69 1.78 2br8E1 LYS 141 HD3 0.19 0.04 -0.08 -0.04 1.68 1.80 2br8E1 LYS 141 HE2 0.07 0.00 -0.08 -0.04 2.99 2.94 2br8E1 LYS 141 HE3 0.06 -0.02 -0.08 -0.04 2.99 2.92 2br8E1 PHE 142 H 0.13 0.60 0.34 -0.55 8.34 8.86 2br8E1 PHE 142 HA -0.29 0.33 0.86 -0.75 4.62 4.77 2br8E1 PHE 142 HB2 0.03 0.03 0.11 -0.04 3.15 3.28 2br8E1 PHE 142 HB3 0.01 -0.02 -0.14 -0.04 3.06 2.86 2br8E1 PHE 142 HD2 -0.06 0.06 -0.25 -0.04 7.28 6.99 2br8E1 PHE 142 HE2 -0.24 0.01 -0.13 -0.04 7.38 6.98 2br8E1 PHE 142 HZ -0.26 -0.02 -0.13 -0.04 7.32 6.88 2br8E1 GLY 143 H -0.27 0.59 0.30 -0.55 8.43 8.50 2br8E1 GLY 143 HA2 0.06 0.02 0.49 -0.51 4.01 4.07 2br8E1 GLY 143 HA3 -0.03 0.18 0.44 -0.51 4.01 4.09 2br8E1 SER 144 H 0.19 0.19 0.17 -0.55 8.46 8.46 2br8E1 SER 144 HA 0.25 0.12 0.38 -0.75 4.49 4.48 2br8E1 SER 144 HB2 0.24 0.01 0.10 -0.04 3.95 4.26 2br8E1 SER 144 HB3 0.26 0.24 0.18 -0.04 3.93 4.57 2br8E1 TRP 145 H 0.40 0.31 0.31 -0.55 7.97 8.44 2br8E1 TRP 145 HA 0.19 0.17 0.67 -0.75 4.62 4.88 2br8E1 TRP 145 HB2 0.11 0.07 0.15 -0.04 3.23 3.52 2br8E1 TRP 145 HB3 0.05 -0.04 0.11 -0.04 3.23 3.31 2br8E1 TRP 145 HD1 0.00 -0.01 -0.08 -0.04 7.22 7.09 2br8E1 TRP 145 HE1 -0.01 -0.02 -0.00 -0.04 10.20 10.13 2br8E1 TRP 145 HE3 0.30 0.03 -0.06 -0.04 7.59 7.82 2br8E1 TRP 145 HZ2 -0.02 -0.02 0.00 -0.04 7.44 7.36 2br8E1 TRP 145 HZ3 0.13 0.01 -0.02 -0.04 7.13 7.20 2br8E1 TRP 145 HH2 -0.03 0.01 0.01 -0.04 7.19 7.14 2br8E1 VAL 146 H 0.15 -0.09 -0.00 -0.55 8.24 7.75 2br8E1 VAL 146 HA -0.12 0.31 1.04 -0.75 4.13 4.61 2br8E1 VAL 146 HB -0.22 0.02 0.10 -0.04 2.12 1.97 2br8E1 VAL 146 HG13 0.11 -0.00 -0.16 -0.04 0.97 0.88 2br8E1 VAL 146 HG23 -0.48 -0.01 -0.05 -0.04 0.95 0.37 2br8E1 TYR 147 H 0.18 -0.04 -0.01 -0.55 8.29 7.86 2br8E1 TYR 147 HA 0.10 0.19 0.89 -0.75 4.56 4.98 2br8E1 TYR 147 HB2 0.13 -0.08 0.09 -0.04 3.06 3.15 2br8E1 TYR 147 HB3 0.09 0.03 -0.02 -0.04 2.98 3.05 2br8E1 TYR 147 HD2 0.13 -0.10 -0.02 -0.04 7.15 7.12 2br8E1 TYR 147 HE2 0.17 0.07 -0.01 -0.04 6.85 7.04 2br8E1 SER 148 H 0.18 0.11 0.15 -0.55 8.46 8.36 2br8E1 SER 148 HA -0.19 0.20 0.69 -0.75 4.49 4.43 2br8E1 SER 148 HB2 -0.74 0.15 0.12 -0.04 3.95 3.44 2br8E1 SER 148 HB3 -0.01 0.05 0.11 -0.04 3.93 4.03 2br8E1 GLY 149 H -0.50 0.86 0.34 -0.55 8.43 8.58 2br8E1 GLY 149 HA2 -0.04 0.25 0.39 -0.51 4.01 4.11 2br8E1 GLY 149 HA3 -0.20 0.01 0.23 -0.51 4.01 3.55 2br8E1 PHE 150 H -0.12 0.07 -0.24 -0.55 8.34 7.50 2br8E1 PHE 150 HA -0.02 0.15 0.58 -0.75 4.62 4.57 2br8E1 PHE 150 HB2 -0.03 -0.07 -0.00 -0.04 3.15 3.00 2br8E1 PHE 150 HB3 -0.01 0.04 0.05 -0.04 3.06 3.10 2br8E1 PHE 150 HD2 -0.01 0.03 -0.01 -0.04 7.28 7.25 2br8E1 PHE 150 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.32 2br8E1 PHE 150 HZ 0.02 0.02 -0.01 -0.04 7.32 7.32 2br8E1 GLU 151 H 0.10 0.38 -0.55 -0.55 8.60 7.97 2br8E1 GLU 151 HA 0.05 0.27 0.71 -0.75 4.29 4.56 2br8E1 GLU 151 HB2 0.20 -0.07 0.03 -0.04 2.09 2.20 2br8E1 GLU 151 HB3 0.07 0.04 -0.17 -0.04 1.99 1.89 2br8E1 GLU 151 HG2 0.13 0.07 -0.39 -0.04 2.34 2.11 2br8E1 GLU 151 HG3 0.11 0.06 -0.55 -0.04 2.34 1.91 2br8E1 ILE 152 H 0.08 0.52 0.06 -0.55 8.25 8.37 2br8E1 ILE 152 HA 0.01 0.29 0.88 -0.75 4.18 4.61 2br8E1 ILE 152 HB 0.13 -0.04 0.08 -0.04 1.89 2.02 2br8E1 ILE 152 HG12 -0.08 0.13 -0.02 -0.04 1.49 1.47 2br8E1 ILE 152 HG13 -0.26 -0.05 -0.21 -0.04 1.21 0.64 2br8E1 ILE 152 HG23 0.09 -0.03 -0.20 -0.04 0.93 0.75 2br8E1 ILE 152 HD13 0.17 -0.03 -0.02 -0.04 0.88 0.96 2br8E1 ASP 153 H 0.05 0.72 0.25 -0.55 8.40 8.88 2br8E1 ASP 153 HA 0.04 0.08 0.82 -0.75 4.63 4.82 2br8E1 ASP 153 HB2 0.06 0.06 0.07 -0.04 2.71 2.85 2br8E1 ASP 153 HB3 0.05 -0.11 0.10 -0.04 2.70 2.70 2br8E1 LEU 154 H 0.04 0.18 0.17 -0.55 8.37 8.22 2br8E1 LEU 154 HA 0.06 0.31 1.03 -0.75 4.35 4.99 2br8E1 LEU 154 HB2 0.08 0.01 -0.12 -0.04 1.64 1.56 2br8E1 LEU 154 HB3 0.06 -0.04 0.00 -0.04 1.64 1.63 2br8E1 LEU 154 HG 0.05 -0.02 -0.30 -0.04 1.64 1.34 2br8E1 LEU 154 HD13 0.05 0.01 -0.02 -0.04 0.93 0.92 2br8E1 LEU 154 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 2br8E1 LYS 155 H 0.04 0.58 0.37 -0.55 8.42 8.86 2br8E1 LYS 155 HA 0.03 0.11 0.85 -0.75 4.32 4.55 2br8E1 LYS 155 HB2 0.04 -0.02 -0.30 -0.04 1.87 1.54 2br8E1 LYS 155 HB3 0.03 -0.04 -0.14 -0.04 1.79 1.61 2br8E1 LYS 155 HG2 0.02 -0.03 0.12 -0.04 1.46 1.53 2br8E1 LYS 155 HG3 0.03 -0.01 -0.08 -0.04 1.46 1.36 2br8E1 LYS 155 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.52 2br8E1 LYS 155 HD3 0.02 -0.05 -0.21 -0.04 1.68 1.40 2br8E1 LYS 155 HE2 0.01 0.07 0.05 -0.04 2.99 3.08 2br8E1 LYS 155 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.90 2br8E1 THR 156 H 0.02 0.23 0.23 -0.55 8.28 8.21 2br8E1 THR 156 HA -0.01 0.15 0.80 -0.75 4.39 4.58 2br8E1 THR 156 HB 0.00 0.09 0.28 -0.04 4.32 4.65 2br8E1 THR 156 HG23 0.01 0.04 -0.10 -0.04 1.22 1.14 2br8E1 ASP 157 H -0.01 0.18 0.16 -0.55 8.40 8.18 2br8E1 ASP 157 HA 0.00 0.13 0.67 -0.75 4.63 4.67 2br8E1 ASP 157 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.73 2br8E1 ASP 157 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 2br8E1 THR 158 H 0.00 0.24 0.16 -0.55 8.28 8.12 2br8E1 THR 158 HA 0.01 0.16 0.63 -0.75 4.39 4.43 2br8E1 THR 158 HB 0.00 0.09 -0.07 -0.04 4.32 4.31 2br8E1 THR 158 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 2br8E1 ASP 159 H 0.01 0.15 0.13 -0.55 8.40 8.14 2br8E1 ASP 159 HA 0.02 0.46 1.17 -0.75 4.63 5.53 2br8E1 ASP 159 HB2 0.01 -0.18 0.02 -0.04 2.71 2.53 2br8E1 ASP 159 HB3 0.02 0.12 0.08 -0.04 2.70 2.87 2br8E1 GLN 160 H 0.01 0.05 -0.08 -0.55 8.47 7.90 2br8E1 GLN 160 HA 0.01 0.21 0.99 -0.75 4.36 4.81 2br8E1 GLN 160 HB2 0.01 -0.07 0.14 -0.04 2.15 2.19 2br8E1 GLN 160 HB3 0.01 0.13 0.02 -0.04 2.02 2.13 2br8E1 GLN 160 HG2 0.01 -0.11 0.02 -0.04 2.40 2.27 2br8E1 GLN 160 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 2br8E1 GLN 160 HE21 -0.00 -0.02 0.10 -0.04 6.97 7.00 2br8E1 GLN 160 HE22 -0.00 0.05 0.12 -0.04 7.69 7.82 2br8E1 VAL 161 H 0.00 0.43 0.13 -0.55 8.24 8.25 2br8E1 VAL 161 HA 0.04 0.06 0.56 -0.75 4.13 4.03 2br8E1 VAL 161 HB -0.01 0.05 -0.11 -0.04 2.12 2.00 2br8E1 VAL 161 HG13 0.01 0.02 -0.27 -0.04 0.97 0.69 2br8E1 VAL 161 HG23 -0.02 -0.03 -0.33 -0.04 0.95 0.53 2br8E1 ASP 162 H 0.04 0.48 0.32 -0.55 8.40 8.70 2br8E1 ASP 162 HA 0.02 0.04 0.61 -0.75 4.63 4.55 2br8E1 ASP 162 HB2 0.03 0.09 0.17 -0.04 2.71 2.96 2br8E1 ASP 162 HB3 0.05 -0.06 0.25 -0.04 2.70 2.90 2br8E1 LEU 163 H 0.03 0.18 0.23 -0.55 8.37 8.26 2br8E1 LEU 163 HA 0.07 0.25 0.87 -0.75 4.35 4.78 2br8E1 LEU 163 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 2br8E1 LEU 163 HB3 0.00 0.03 0.15 -0.04 1.64 1.78 2br8E1 LEU 163 HG -0.01 0.13 -0.28 -0.04 1.64 1.44 2br8E1 LEU 163 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.78 2br8E1 LEU 163 HD23 -0.11 0.00 -0.09 -0.04 0.89 0.65 2br8E1 SER 164 H 0.04 0.04 0.01 -0.55 8.46 8.00 2br8E1 SER 164 HA 0.05 0.13 0.37 -0.75 4.49 4.29 2br8E1 SER 164 HB2 0.04 0.06 0.10 -0.04 3.95 4.11 2br8E1 SER 164 HB3 0.03 -0.01 0.12 -0.04 3.93 4.03 2br8E1 SER 165 H 0.06 0.02 -0.58 -0.55 8.46 7.41 2br8E1 SER 165 HA 0.06 0.24 0.81 -0.75 4.49 4.84 2br8E1 SER 165 HB2 0.01 -0.05 -0.11 -0.04 3.95 3.76 2br8E1 SER 165 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 2br8E1 TYR 166 H 0.17 0.42 -0.11 -0.55 8.29 8.22 2br8E1 TYR 166 HA 0.02 0.07 0.62 -0.75 4.56 4.52 2br8E1 TYR 166 HB2 0.01 -0.03 0.18 -0.04 3.06 3.18 2br8E1 TYR 166 HB3 0.02 0.01 0.12 -0.04 2.98 3.09 2br8E1 TYR 166 HD2 0.01 0.05 -0.31 -0.04 7.15 6.86 2br8E1 TYR 166 HE2 0.02 0.04 -0.10 -0.04 6.85 6.76 2br8E1 TYR 167 H -0.40 0.73 0.41 -0.55 8.29 8.47 2br8E1 TYR 167 HA -0.11 -0.01 0.43 -0.75 4.56 4.11 2br8E1 TYR 167 HB2 -0.21 0.09 0.21 -0.04 3.06 3.11 2br8E1 TYR 167 HB3 -0.36 -0.05 0.25 -0.04 2.98 2.78 2br8E1 TYR 167 HD2 -0.09 0.02 0.02 -0.04 7.15 7.05 2br8E1 TYR 167 HE2 -0.04 0.06 -0.08 -0.04 6.85 6.76 2br8E1 ALA 168 H -0.07 0.10 0.21 -0.55 8.40 8.10 2br8E1 ALA 168 HA -0.06 0.16 0.36 -0.75 4.34 4.05 2br8E1 ALA 168 HB3 -0.06 0.00 0.11 -0.04 1.41 1.42 2br8E1 SER 169 H -1.39 0.02 -0.11 -0.55 8.46 6.44 2br8E1 SER 169 HA -0.27 0.26 0.77 -0.75 4.49 4.49 2br8E1 SER 169 HB2 -0.52 -0.05 0.06 -0.04 3.95 3.40 2br8E1 SER 169 HB3 -0.17 0.02 0.16 -0.04 3.93 3.90 2br8E1 SER 170 H -0.46 0.28 -0.61 -0.55 8.46 7.13 2br8E1 SER 170 HA 0.00 -0.06 0.41 -0.75 4.49 4.09 2br8E1 SER 170 HB2 -0.19 0.04 0.16 -0.04 3.95 3.92 2br8E1 SER 170 HB3 0.10 0.20 0.10 -0.04 3.93 4.29 2br8E1 LYS 171 H -0.05 0.11 0.21 -0.55 8.42 8.14 2br8E1 LYS 171 HA -0.20 0.12 0.57 -0.75 4.32 4.05 2br8E1 LYS 171 HB2 -0.35 0.03 0.17 -0.04 1.87 1.68 2br8E1 LYS 171 HB3 -0.95 -0.04 0.01 -0.04 1.79 0.76 2br8E1 LYS 171 HG2 -0.12 0.05 0.10 -0.04 1.46 1.44 2br8E1 LYS 171 HG3 -0.11 0.01 0.09 -0.04 1.46 1.41 2br8E1 LYS 171 HD2 -0.16 -0.03 0.05 -0.04 1.69 1.50 2br8E1 LYS 171 HD3 -0.22 -0.00 0.09 -0.04 1.68 1.51 2br8E1 LYS 171 HE2 -0.07 0.03 0.04 -0.04 2.99 2.95 2br8E1 LYS 171 HE3 -0.05 0.00 0.04 -0.04 2.99 2.94 2br8E1 TYR 172 H 0.07 0.04 -0.19 -0.55 8.29 7.66 2br8E1 TYR 172 HA 0.13 0.26 0.97 -0.75 4.56 5.16 2br8E1 TYR 172 HB2 0.10 -0.08 -0.04 -0.04 3.06 2.99 2br8E1 TYR 172 HB3 0.26 0.03 -0.08 -0.04 2.98 3.15 2br8E1 TYR 172 HD2 0.13 0.13 -0.18 -0.04 7.15 7.19 2br8E1 TYR 172 HE2 0.08 0.02 -0.19 -0.04 6.85 6.72 2br8E1 GLU 173 H 0.26 0.70 0.28 -0.55 8.60 9.30 2br8E1 GLU 173 HA 0.11 0.15 0.79 -0.75 4.29 4.58 2br8E1 GLU 173 HB2 0.07 -0.01 -0.11 -0.04 2.09 2.01 2br8E1 GLU 173 HB3 0.09 0.03 0.01 -0.04 1.99 2.09 2br8E1 GLU 173 HG2 0.02 0.07 -0.28 -0.04 2.34 2.12 2br8E1 GLU 173 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 2br8E1 ILE 174 H -0.15 0.18 0.11 -0.55 8.25 7.83 2br8E1 ILE 174 HA -0.00 0.17 0.85 -0.75 4.18 4.44 2br8E1 ILE 174 HB -0.30 0.01 0.07 -0.04 1.89 1.63 2br8E1 ILE 174 HG12 -1.13 0.02 -0.05 -0.04 1.49 0.29 2br8E1 ILE 174 HG13 -0.90 -0.02 -0.09 -0.04 1.21 0.17 2br8E1 ILE 174 HG23 -0.11 -0.00 -0.23 -0.04 0.93 0.55 2br8E1 ILE 174 HD13 -0.17 -0.01 -0.23 -0.04 0.88 0.43 2br8E1 LEU 175 H 0.04 0.66 0.41 -0.55 8.37 8.94 2br8E1 LEU 175 HA -0.00 0.10 0.69 -0.75 4.35 4.38 2br8E1 LEU 175 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.55 2br8E1 LEU 175 HB3 0.00 -0.03 -0.03 -0.04 1.64 1.54 2br8E1 LEU 175 HG 0.03 -0.02 -0.17 -0.04 1.64 1.45 2br8E1 LEU 175 HD13 -0.01 0.01 -0.25 -0.04 0.93 0.64 2br8E1 LEU 175 HD23 0.00 0.00 -0.07 -0.04 0.89 0.79 2br8E1 SER 176 H 0.01 0.40 0.31 -0.55 8.46 8.63 2br8E1 SER 176 HA -0.02 0.10 0.30 -0.75 4.49 4.12 2br8E1 SER 176 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.02 2br8E1 SER 176 HB3 -0.00 0.14 -0.09 -0.04 3.93 3.94 2br8E1 ALA 177 H -0.02 0.26 0.15 -0.55 8.40 8.24 2br8E1 ALA 177 HA -0.02 0.27 0.94 -0.75 4.34 4.77 2br8E1 ALA 177 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.29 2br8E1 THR 178 H -0.03 0.57 0.33 -0.55 8.28 8.60 2br8E1 THR 178 HA -0.00 0.25 1.02 -0.75 4.39 4.90 2br8E1 THR 178 HB -0.01 0.05 0.07 -0.04 4.32 4.39 2br8E1 THR 178 HG23 0.00 -0.03 -0.08 -0.04 1.22 1.08 2br8E1 GLN 179 H 0.01 0.53 0.18 -0.55 8.47 8.64 2br8E1 GLN 179 HA 0.01 0.32 0.86 -0.75 4.36 4.79 2br8E1 GLN 179 HB2 0.13 0.02 -0.04 -0.04 2.15 2.22 2br8E1 GLN 179 HB3 0.09 -0.02 -0.12 -0.04 2.02 1.92 2br8E1 GLN 179 HG2 0.04 -0.07 -0.37 -0.04 2.40 1.96 2br8E1 GLN 179 HG3 0.04 0.04 0.16 -0.04 2.39 2.59 2br8E1 GLN 179 HE21 -0.00 -0.11 0.16 -0.04 6.97 6.98 2br8E1 GLN 179 HE22 0.02 0.39 0.06 -0.04 7.69 8.12 2br8E1 THR 180 H 0.02 0.56 0.19 -0.55 8.28 8.50 2br8E1 THR 180 HA 0.02 0.14 0.94 -0.75 4.39 4.74 2br8E1 THR 180 HB 0.01 -0.01 -0.05 -0.04 4.32 4.24 2br8E1 THR 180 HG23 0.01 -0.00 0.03 -0.04 1.22 1.23 2br8E1 ARG 181 H 0.02 0.13 0.20 -0.55 8.46 8.27 2br8E1 ARG 181 HA 0.04 0.19 0.72 -0.75 4.34 4.54 2br8E1 ARG 181 HB2 0.03 -0.05 0.09 -0.04 1.90 1.93 2br8E1 ARG 181 HB3 0.02 -0.06 0.22 -0.04 1.80 1.94 2br8E1 ARG 181 HG2 0.02 -0.06 -0.34 -0.04 1.67 1.25 2br8E1 ARG 181 HG3 0.03 0.11 -0.00 -0.04 1.67 1.77 2br8E1 ARG 181 HD2 0.03 0.28 0.22 -0.04 3.22 3.71 2br8E1 ARG 181 HD3 0.02 -0.09 0.08 -0.04 3.22 3.19 2br8E1 GLN 182 H 0.04 0.85 0.50 -0.55 8.47 9.31 2br8E1 GLN 182 HA 0.01 0.14 0.99 -0.75 4.36 4.75 2br8E1 GLN 182 HB2 0.04 -0.06 0.13 -0.04 2.15 2.22 2br8E1 GLN 182 HB3 0.01 0.02 -0.01 -0.04 2.02 2.01 2br8E1 GLN 182 HG2 0.02 0.04 -0.15 -0.04 2.40 2.27 2br8E1 GLN 182 HG3 0.03 0.11 -0.18 -0.04 2.39 2.31 2br8E1 GLN 182 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 2br8E1 GLN 182 HE22 0.02 0.02 -0.06 -0.04 7.69 7.62 2br8E1 VAL 183 H -0.01 0.21 0.20 -0.55 8.24 8.09 2br8E1 VAL 183 HA -0.06 0.25 1.02 -0.75 4.13 4.59 2br8E1 VAL 183 HB -0.03 -0.02 0.13 -0.04 2.12 2.16 2br8E1 VAL 183 HG13 -0.18 -0.00 -0.07 -0.04 0.97 0.68 2br8E1 VAL 183 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 2br8E1 GLN 184 H -0.14 0.64 0.37 -0.55 8.47 8.79 2br8E1 GLN 184 HA -0.13 0.13 0.82 -0.75 4.36 4.42 2br8E1 GLN 184 HB2 -0.18 0.01 0.14 -0.04 2.15 2.07 2br8E1 GLN 184 HB3 -0.09 -0.02 -0.10 -0.04 2.02 1.76 2br8E1 GLN 184 HG2 -0.06 0.02 -0.02 -0.04 2.40 2.30 2br8E1 GLN 184 HG3 -0.26 -0.01 -0.16 -0.04 2.39 1.92 2br8E1 GLN 184 HE21 0.04 -0.02 -0.05 -0.04 6.97 6.90 2br8E1 GLN 184 HE22 0.01 -0.01 -0.08 -0.04 7.69 7.58 2br8E1 HIS 185 H -0.12 0.14 0.16 -0.55 8.41 8.04 2br8E1 HIS 185 HA -0.12 0.27 0.89 -0.75 4.63 4.92 2br8E1 HIS 185 HB2 -0.08 -0.05 -0.01 -0.04 3.26 3.08 2br8E1 HIS 185 HB3 -0.05 0.06 0.01 -0.04 3.20 3.17 2br8E1 HIS 185 HD2 -0.09 0.17 -0.45 -0.04 6.97 6.55 2br8E1 HIS 185 HE1 -0.05 -0.02 -0.08 -0.04 7.75 7.56 2br8E1 TYR 186 H 0.19 0.46 0.14 -0.55 8.29 8.53 2br8E1 TYR 186 HA 0.04 0.14 0.81 -0.75 4.56 4.81 2br8E1 TYR 186 HB2 0.05 0.09 0.08 -0.04 3.06 3.24 2br8E1 TYR 186 HB3 0.00 -0.14 0.05 -0.04 2.98 2.86 2br8E1 TYR 186 HD2 -0.01 -0.00 -0.00 -0.04 7.15 7.09 2br8E1 TYR 186 HE2 -0.21 -0.00 -0.05 -0.04 6.85 6.55 2br8E1 SER 187 H 0.15 0.18 0.11 -0.55 8.46 8.36 2br8E1 SER 187 HA 0.06 0.10 0.26 -0.75 4.49 4.16 2br8E1 SER 187 HB2 0.06 -0.03 0.10 -0.04 3.95 4.05 2br8E1 SER 187 HB3 0.04 0.05 -0.00 -0.04 3.93 3.98 2br8E1 CYS 188 H 0.10 0.02 -0.25 -0.55 8.50 7.82 2br8E1 CYS 188 HA 0.04 0.08 0.36 -0.75 4.58 4.30 2br8E1 CYS 188 HB2 0.01 0.02 0.04 -0.04 2.97 3.01 2br8E1 CYS 188 HB3 0.01 -0.04 0.07 -0.04 2.97 2.96 2br8E1 CYS 189 H 0.13 0.39 -0.49 -0.55 8.50 7.99 2br8E1 CYS 189 HA 0.09 0.19 0.72 -0.75 4.58 4.83 2br8E1 CYS 189 HB2 0.22 0.01 0.12 -0.04 2.97 3.28 2br8E1 CYS 189 HB3 0.15 0.00 -0.01 -0.04 2.97 3.06 2br8E1 PRO 190 HA 0.05 0.08 0.30 -0.51 4.44 4.36 2br8E1 PRO 190 HB2 0.11 0.00 -0.00 -0.04 2.28 2.35 2br8E1 PRO 190 HB3 0.04 0.01 0.11 -0.04 2.02 2.13 2br8E1 PRO 190 HG2 0.06 0.02 0.08 -0.04 2.03 2.15 2br8E1 PRO 190 HG3 0.05 0.07 0.05 -0.04 2.03 2.16 2br8E1 PRO 190 HD2 0.09 0.06 0.19 -0.04 3.68 3.98 2br8E1 PRO 190 HD3 0.07 0.29 0.28 -0.04 3.65 4.25 2br8E1 GLU 191 H 0.08 0.02 -0.47 -0.55 8.60 7.68 2br8E1 GLU 191 HA -0.52 0.14 0.53 -0.75 4.29 3.68 2br8E1 GLU 191 HB2 -0.49 -0.05 0.07 -0.04 2.09 1.58 2br8E1 GLU 191 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 2br8E1 GLU 191 HG2 -0.33 0.06 -0.10 -0.04 2.34 1.93 2br8E1 GLU 191 HG3 -0.10 -0.05 -0.02 -0.04 2.34 2.13 2br8E1 PRO 192 HA -0.60 0.19 0.50 -0.51 4.44 4.02 2br8E1 PRO 192 HB2 -0.29 0.00 -0.04 -0.04 2.28 1.91 2br8E1 PRO 192 HB3 -0.28 0.06 0.07 -0.04 2.02 1.82 2br8E1 PRO 192 HG2 -0.55 -0.15 -0.05 -0.04 2.03 1.24 2br8E1 PRO 192 HG3 -0.32 0.10 0.01 -0.04 2.03 1.78 2br8E1 PRO 192 HD2 -2.05 -0.01 0.21 -0.04 3.68 1.80 2br8E1 PRO 192 HD3 -0.61 0.26 0.23 -0.04 3.65 3.50 2br8E1 TYR 193 H -0.21 0.59 0.39 -0.55 8.29 8.51 2br8E1 TYR 193 HA -0.04 0.02 0.90 -0.75 4.56 4.68 2br8E1 TYR 193 HB2 -0.04 0.04 0.14 -0.04 3.06 3.16 2br8E1 TYR 193 HB3 0.02 0.03 0.03 -0.04 2.98 3.03 2br8E1 TYR 193 HD2 0.03 0.07 -0.01 -0.04 7.15 7.20 2br8E1 TYR 193 HE2 0.04 0.01 -0.10 -0.04 6.85 6.77 2br8E1 ILE 194 H 0.10 0.23 0.22 -0.55 8.25 8.25 2br8E1 ILE 194 HA 0.03 0.40 1.12 -0.75 4.18 4.97 2br8E1 ILE 194 HB 0.04 -0.01 0.18 -0.04 1.89 2.06 2br8E1 ILE 194 HG12 -0.03 0.04 -0.06 -0.04 1.49 1.40 2br8E1 ILE 194 HG13 -0.07 -0.21 -0.38 -0.04 1.21 0.51 2br8E1 ILE 194 HG23 0.04 0.02 -0.02 -0.04 0.93 0.93 2br8E1 ILE 194 HD13 -0.02 0.01 0.09 -0.04 0.88 0.92 2br8E1 ASP 195 H 0.07 0.58 0.46 -0.55 8.40 8.96 2br8E1 ASP 195 HA 0.09 0.25 0.89 -0.75 4.63 5.10 2br8E1 ASP 195 HB2 0.07 0.00 0.06 -0.04 2.71 2.80 2br8E1 ASP 195 HB3 0.21 0.03 -0.10 -0.04 2.70 2.80 2br8E1 VAL 196 H 0.10 0.60 0.28 -0.55 8.24 8.67 2br8E1 VAL 196 HA 0.07 0.22 0.73 -0.75 4.13 4.39 2br8E1 VAL 196 HB 0.14 -0.03 0.04 -0.04 2.12 2.22 2br8E1 VAL 196 HG13 0.11 -0.01 -0.43 -0.04 0.97 0.60 2br8E1 VAL 196 HG23 0.05 0.01 -0.26 -0.04 0.95 0.70 2br8E1 ASN 197 H 0.05 0.75 0.18 -0.55 8.53 8.96 2br8E1 ASN 197 HA 0.05 0.09 0.75 -0.75 4.76 4.89 2br8E1 ASN 197 HB2 0.04 0.02 0.03 -0.04 2.88 2.93 2br8E1 ASN 197 HB3 0.02 -0.03 0.11 -0.04 2.79 2.85 2br8E1 ASN 197 HD21 0.02 0.00 -0.15 -0.04 7.03 6.87 2br8E1 ASN 197 HD22 0.02 -0.00 -0.11 -0.04 7.74 7.61 2br8E1 LEU 198 H -0.01 0.74 0.35 -0.55 8.37 8.90 2br8E1 LEU 198 HA -0.11 0.32 0.96 -0.75 4.35 4.76 2br8E1 LEU 198 HB2 -0.40 -0.02 0.02 -0.04 1.64 1.19 2br8E1 LEU 198 HB3 -0.18 0.07 0.24 -0.04 1.64 1.73 2br8E1 LEU 198 HG -0.30 -0.03 -0.27 -0.04 1.64 1.00 2br8E1 LEU 198 HD13 -0.40 0.03 -0.12 -0.04 0.93 0.39 2br8E1 LEU 198 HD23 -0.79 -0.02 -0.13 -0.04 0.89 -0.08 2br8E1 VAL 199 H -0.05 0.68 0.32 -0.55 8.24 8.64 2br8E1 VAL 199 HA 0.00 0.28 1.05 -0.75 4.13 4.71 2br8E1 VAL 199 HB -0.00 -0.08 0.14 -0.04 2.12 2.14 2br8E1 VAL 199 HG13 0.02 0.01 -0.16 -0.04 0.97 0.79 2br8E1 VAL 199 HG23 0.00 0.02 -0.26 -0.04 0.95 0.67 2br8E1 VAL 200 H 0.06 0.50 0.25 -0.55 8.24 8.51 2br8E1 VAL 200 HA 0.03 0.27 1.27 -0.75 4.13 4.94 2br8E1 VAL 200 HB 0.03 0.07 0.05 -0.04 2.12 2.23 2br8E1 VAL 200 HG13 -0.07 -0.03 -0.18 -0.04 0.97 0.65 2br8E1 VAL 200 HG23 0.13 -0.01 -0.10 -0.04 0.95 0.93 2br8E1 LYS 201 H 0.06 0.70 0.37 -0.55 8.42 9.00 2br8E1 LYS 201 HA 0.06 0.31 1.12 -0.75 4.32 5.05 2br8E1 LYS 201 HB2 0.02 -0.03 -0.00 -0.04 1.87 1.81 2br8E1 LYS 201 HB3 0.02 -0.16 0.17 -0.04 1.79 1.78 2br8E1 LYS 201 HG2 -0.02 0.07 -0.12 -0.04 1.46 1.34 2br8E1 LYS 201 HG3 -0.04 0.01 -0.13 -0.04 1.46 1.26 2br8E1 LYS 201 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.50 2br8E1 LYS 201 HD3 -0.00 -0.06 -0.10 -0.04 1.68 1.47 2br8E1 LYS 201 HE2 -0.02 0.08 -0.04 -0.04 2.99 2.97 2br8E1 LYS 201 HE3 -0.03 0.07 -0.09 -0.04 2.99 2.90 2br8E1 PHE 202 H -0.21 0.78 0.43 -0.55 8.34 8.79 2br8E1 PHE 202 HA -0.00 0.16 0.96 -0.75 4.62 4.99 2br8E1 PHE 202 HB2 0.06 0.02 -0.00 -0.04 3.15 3.18 2br8E1 PHE 202 HB3 -0.01 -0.05 -0.33 -0.04 3.06 2.63 2br8E1 PHE 202 HD2 -0.01 0.00 -0.31 -0.04 7.28 6.92 2br8E1 PHE 202 HE2 -0.18 -0.03 -0.16 -0.04 7.38 6.96 2br8E1 PHE 202 HZ -0.13 -0.02 -0.19 -0.04 7.32 6.94 2br8E1 ARG 203 H 0.25 0.43 0.34 -0.55 8.46 8.93 2br8E1 ARG 203 HA 0.02 0.09 0.76 -0.75 4.34 4.46 2br8E1 ARG 203 HB2 0.03 0.28 0.18 -0.04 1.90 2.35 2br8E1 ARG 203 HB3 -0.01 -0.05 -0.15 -0.04 1.80 1.55 2br8E1 ARG 203 HG2 0.06 -0.09 -0.10 -0.04 1.67 1.50 2br8E1 ARG 203 HG3 0.07 -0.00 -0.32 -0.04 1.67 1.38 2br8E1 ARG 203 HD2 0.02 0.06 -0.02 -0.04 3.22 3.24 2br8E1 ARG 203 HD3 0.01 0.20 -0.05 -0.04 3.22 3.33 2br8E1 GLU 204 H 0.13 0.74 0.27 -0.55 8.60 9.19 2br8E1 GLU 204 HA 0.16 0.05 0.57 -0.75 4.29 4.32 2br8E1 GLU 204 HB2 0.10 0.04 0.10 -0.04 2.09 2.29 2br8E1 GLU 204 HB3 0.04 0.06 0.04 -0.04 1.99 2.10 2br8E1 GLU 204 HG2 -0.01 0.06 0.04 -0.04 2.34 2.39 2br8E1 GLU 204 HG3 0.19 -0.04 -0.01 -0.04 2.34 2.43 2br8E1 ARG 205 H -0.04 0.66 0.30 -0.55 8.46 8.82 2br8E1 ARG 205 HA 0.03 0.03 -0.03 -0.75 4.34 3.62 2br8E1 ARG 205 HB2 -0.03 0.11 -0.24 -0.04 1.90 1.70 2br8E1 ARG 205 HB3 -0.05 -0.06 0.06 -0.04 1.80 1.71 2br8E1 ARG 205 HG2 -0.01 -0.07 0.00 -0.04 1.67 1.55 2br8E1 ARG 205 HG3 0.00 -0.02 -0.09 -0.04 1.67 1.52 2br8E1 ARG 205 HD2 -0.04 -0.07 -0.00 -0.04 3.22 3.06 2br8E1 ARG 205 HD3 -0.06 0.27 -0.07 -0.04 3.22 3.33