============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 3 1.000 17.243 64.201 -6.678 -99.200 -91.000 TYR 26 0.840 5.119 52.803 -15.365 -99.200 -91.000 TYR 28 0.840 -2.870 45.926 -16.837 -99.200 -91.000 PHE 44 1.000 7.062 54.138 8.977 -99.200 -91.000 HIS 47 0.900 10.256 42.320 12.138 -99.200 -91.000 PHE 49 1.000 6.359 42.527 10.133 -99.200 -91.000 TYR 50 0.840 6.785 49.306 4.732 -99.200 -91.000 HIS 51 0.900 13.937 48.726 7.008 -99.200 -91.000 HIS 61 0.900 10.954 72.589 -8.845 -99.200 -91.000 TRP 62 1.040 5.192 70.693 -2.573 -99.200 -91.000 TRP6 62 1.020 3.656 71.612 -1.036 -99.200 -91.000 HIS 67 0.900 -0.156 64.492 -3.261 -99.200 -91.000 PHE 72 1.000 7.358 53.360 -3.901 -99.200 -91.000 TYR 74 0.840 15.405 49.606 1.746 -99.200 -91.000 TYR 75 0.840 11.209 42.497 1.291 -99.200 -91.000 PHE 76 1.000 18.201 45.370 5.194 -99.200 -91.000 TYR 78 0.840 21.386 33.754 5.808 -99.200 -91.000 TRP 81 1.040 21.784 28.320 -1.905 -99.200 -91.000 TRP6 81 1.020 20.526 26.489 -1.078 -99.200 -91.000 TYR 87 0.840 13.042 40.565 -2.884 -99.200 -91.000 PHE 91 1.000 14.749 52.316 -8.429 -99.200 -91.000 PHE 92 1.000 6.241 55.109 -10.516 -99.200 -91.000 TYR 96 0.840 8.017 65.597 -10.131 -99.200 -91.000 PHE 99 1.000 14.370 66.434 -14.642 -99.200 -91.000 HIS 120 0.900 19.168 37.723 -4.696 -99.200 -91.000 PHE 121 1.000 17.304 43.726 -9.400 -99.200 -91.000 TRP 126 1.040 6.393 41.170 -20.026 -99.200 -91.000 TRP6 126 1.020 5.960 43.482 -19.857 -99.200 -91.000 PHE 133 1.000 17.991 51.283 -14.286 -99.200 -91.000 TYR 134 0.840 16.955 46.782 -12.144 -99.200 -91.000 TRP 148 1.040 17.475 29.059 -8.189 -99.200 -91.000 TRP6 148 1.020 17.034 27.372 -6.601 -99.200 -91.000 PHE 151 1.000 6.192 26.743 -8.383 -99.200 -91.000 TYR 157 0.840 -5.564 27.397 -3.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b4bB1 ALA 2 HA -0.59 -0.11 0.18 -0.75 4.34 3.06 2b4bB1 ALA 2 HB3 -0.46 -0.01 0.02 -0.04 1.41 0.92 2b4bB1 LYS 3 H -0.36 0.01 0.11 -0.55 8.42 7.63 2b4bB1 LYS 3 HA -0.14 0.08 0.56 -0.75 4.32 4.07 2b4bB1 LYS 3 HB2 -0.09 -0.02 0.12 -0.04 1.87 1.84 2b4bB1 LYS 3 HB3 -0.05 -0.07 0.12 -0.04 1.79 1.75 2b4bB1 LYS 3 HG2 -0.16 0.03 0.09 -0.04 1.46 1.39 2b4bB1 LYS 3 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.33 2b4bB1 LYS 3 HD2 -0.00 -0.09 -0.10 -0.04 1.69 1.46 2b4bB1 LYS 3 HD3 -0.02 0.08 -0.51 -0.04 1.68 1.18 2b4bB1 LYS 3 HE2 -0.09 0.11 -0.13 -0.04 2.99 2.83 2b4bB1 LYS 3 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.82 2b4bB1 PHE 4 H -0.45 0.22 0.25 -0.55 8.34 7.81 2b4bB1 PHE 4 HA 0.03 0.29 0.86 -0.75 4.62 5.05 2b4bB1 PHE 4 HB2 0.04 -0.03 -0.05 -0.04 3.15 3.06 2b4bB1 PHE 4 HB3 0.03 0.11 -0.38 -0.04 3.06 2.78 2b4bB1 PHE 4 HD2 0.04 0.15 -0.37 -0.04 7.28 7.06 2b4bB1 PHE 4 HE2 0.06 0.11 -0.11 -0.04 7.38 7.40 2b4bB1 PHE 4 HZ 0.05 0.01 -0.21 -0.04 7.32 7.13 2b4bB1 VAL 5 H 0.24 0.58 0.37 -0.55 8.24 8.88 2b4bB1 VAL 5 HA 0.08 0.17 0.91 -0.75 4.13 4.54 2b4bB1 VAL 5 HB 0.08 0.07 -0.01 -0.04 2.12 2.21 2b4bB1 VAL 5 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.80 2b4bB1 VAL 5 HG23 0.09 -0.01 -0.03 -0.04 0.95 0.96 2b4bB1 ILE 6 H 0.16 0.20 0.18 -0.55 8.25 8.23 2b4bB1 ILE 6 HA 0.15 0.34 1.07 -0.75 4.18 4.99 2b4bB1 ILE 6 HB 0.13 -0.01 0.08 -0.04 1.89 2.05 2b4bB1 ILE 6 HG12 0.37 -0.04 -0.12 -0.04 1.49 1.66 2b4bB1 ILE 6 HG13 0.17 -0.02 -0.19 -0.04 1.21 1.12 2b4bB1 ILE 6 HG23 0.10 0.00 -0.16 -0.04 0.93 0.83 2b4bB1 ILE 6 HD13 0.07 0.02 -0.22 -0.04 0.88 0.71 2b4bB1 ARG 7 H 0.11 0.65 0.35 -0.55 8.46 9.03 2b4bB1 ARG 7 HA 0.09 0.16 0.72 -0.75 4.34 4.56 2b4bB1 ARG 7 HB2 0.08 0.07 0.11 -0.04 1.90 2.11 2b4bB1 ARG 7 HB3 0.08 -0.00 -0.22 -0.04 1.80 1.62 2b4bB1 ARG 7 HG2 0.09 -0.02 -0.17 -0.04 1.67 1.52 2b4bB1 ARG 7 HG3 0.09 0.03 -0.31 -0.04 1.67 1.44 2b4bB1 ARG 7 HD2 0.06 0.06 -0.07 -0.04 3.22 3.23 2b4bB1 ARG 7 HD3 0.07 -0.03 -0.11 -0.04 3.22 3.10 2b4bB1 PRO 8 HA 0.16 0.17 0.72 -0.51 4.44 4.98 2b4bB1 PRO 8 HB2 0.12 -0.01 0.04 -0.04 2.28 2.40 2b4bB1 PRO 8 HB3 0.14 0.08 0.14 -0.04 2.02 2.35 2b4bB1 PRO 8 HG2 0.09 0.04 0.08 -0.04 2.03 2.20 2b4bB1 PRO 8 HG3 0.11 0.06 0.04 -0.04 2.03 2.20 2b4bB1 PRO 8 HD2 0.08 0.08 0.22 -0.04 3.68 4.01 2b4bB1 PRO 8 HD3 0.08 0.13 0.22 -0.04 3.65 4.05 2b4bB1 ALA 9 H 0.19 0.67 0.39 -0.55 8.40 9.10 2b4bB1 ALA 9 HA 0.12 -0.01 0.54 -0.75 4.34 4.24 2b4bB1 ALA 9 HB3 0.25 -0.01 -0.01 -0.04 1.41 1.59 2b4bB1 THR 10 H 0.02 0.05 0.15 -0.55 8.28 7.95 2b4bB1 THR 10 HA 0.05 0.36 0.93 -0.75 4.39 4.98 2b4bB1 THR 10 HB -0.10 -0.04 0.15 -0.04 4.32 4.30 2b4bB1 THR 10 HG23 0.03 0.07 -0.09 -0.04 1.22 1.19 2b4bB1 ALA 11 H -0.61 0.27 0.15 -0.55 8.40 7.66 2b4bB1 ALA 11 HA -1.55 0.12 0.34 -0.75 4.34 2.50 2b4bB1 ALA 11 HB3 -0.33 0.03 0.12 -0.04 1.41 1.20 2b4bB1 ALA 12 H -0.23 0.08 -0.34 -0.55 8.40 7.36 2b4bB1 ALA 12 HA -0.11 0.06 0.30 -0.75 4.34 3.83 2b4bB1 ALA 12 HB3 -0.07 0.02 0.04 -0.04 1.41 1.35 2b4bB1 ASP 13 H -0.17 0.85 -0.41 -0.55 8.40 8.12 2b4bB1 ASP 13 HA -0.06 0.16 0.80 -0.75 4.63 4.77 2b4bB1 ASP 13 HB2 0.02 0.11 0.03 -0.04 2.71 2.84 2b4bB1 ASP 13 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.72 2b4bB1 CYS 14 H -0.08 0.55 -0.11 -0.55 8.50 8.30 2b4bB1 CYS 14 HA 0.06 0.05 0.33 -0.75 4.58 4.26 2b4bB1 CYS 14 HB2 -0.01 0.03 0.08 -0.04 2.97 3.03 2b4bB1 CYS 14 HB3 0.05 -0.06 -0.01 -0.04 2.97 2.91 2b4bB1 SER 15 H -0.05 0.23 -0.16 -0.55 8.46 7.93 2b4bB1 SER 15 HA -0.06 0.03 0.46 -0.75 4.49 4.17 2b4bB1 SER 15 HB2 -0.07 0.04 0.04 -0.04 3.95 3.92 2b4bB1 SER 15 HB3 -0.05 -0.00 0.09 -0.04 3.93 3.93 2b4bB1 ASP 16 H -0.10 0.25 -0.31 -0.55 8.40 7.69 2b4bB1 ASP 16 HA -0.23 0.08 0.52 -0.75 4.63 4.25 2b4bB1 ASP 16 HB2 -0.10 0.17 0.12 -0.04 2.71 2.85 2b4bB1 ASP 16 HB3 -0.16 0.01 0.02 -0.04 2.70 2.53 2b4bB1 ILE 17 H -0.09 0.40 -0.11 -0.55 8.25 7.90 2b4bB1 ILE 17 HA -0.30 0.07 0.35 -0.75 4.18 3.54 2b4bB1 ILE 17 HB -0.03 0.06 0.11 -0.04 1.89 1.98 2b4bB1 ILE 17 HG12 0.03 0.00 -0.09 -0.04 1.49 1.39 2b4bB1 ILE 17 HG13 0.03 0.13 -0.14 -0.04 1.21 1.19 2b4bB1 ILE 17 HG23 -0.14 0.00 -0.23 -0.04 0.93 0.52 2b4bB1 ILE 17 HD13 0.28 0.00 -0.17 -0.04 0.88 0.95 2b4bB1 LEU 18 H -0.11 0.60 -0.10 -0.55 8.37 8.22 2b4bB1 LEU 18 HA -0.12 0.02 0.29 -0.75 4.35 3.78 2b4bB1 LEU 18 HB2 -0.06 -0.02 -0.01 -0.04 1.64 1.51 2b4bB1 LEU 18 HB3 -0.08 0.08 0.03 -0.04 1.64 1.62 2b4bB1 LEU 18 HG -0.07 0.02 -0.18 -0.04 1.64 1.37 2b4bB1 LEU 18 HD13 -0.06 0.03 -0.19 -0.04 0.93 0.67 2b4bB1 LEU 18 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.70 2b4bB1 ARG 19 H -0.15 0.43 -0.36 -0.55 8.46 7.82 2b4bB1 ARG 19 HA -0.11 0.01 0.36 -0.75 4.34 3.84 2b4bB1 ARG 19 HB2 -0.19 0.04 0.13 -0.04 1.90 1.84 2b4bB1 ARG 19 HB3 -0.23 0.08 0.20 -0.04 1.80 1.81 2b4bB1 ARG 19 HG2 -0.15 0.03 -0.25 -0.04 1.67 1.26 2b4bB1 ARG 19 HG3 -0.11 -0.04 -0.01 -0.04 1.67 1.47 2b4bB1 ARG 19 HD2 -0.31 -0.03 -0.04 -0.04 3.22 2.80 2b4bB1 ARG 19 HD3 -0.45 -0.01 -0.03 -0.04 3.22 2.69 2b4bB1 LEU 20 H -0.27 0.62 -0.23 -0.55 8.37 7.95 2b4bB1 LEU 20 HA -0.08 0.02 0.40 -0.75 4.35 3.94 2b4bB1 LEU 20 HB2 -0.80 0.10 0.03 -0.04 1.64 0.93 2b4bB1 LEU 20 HB3 -0.24 -0.06 -0.12 -0.04 1.64 1.18 2b4bB1 LEU 20 HG -0.20 0.16 -0.01 -0.04 1.64 1.55 2b4bB1 LEU 20 HD13 -0.07 -0.05 -0.30 -0.04 0.93 0.47 2b4bB1 LEU 20 HD23 0.03 0.02 -0.18 -0.04 0.89 0.72 2b4bB1 ILE 21 H -0.33 0.65 -0.17 -0.55 8.25 7.85 2b4bB1 ILE 21 HA 0.00 0.01 0.37 -0.75 4.18 3.80 2b4bB1 ILE 21 HB -0.13 0.11 0.15 -0.04 1.89 1.98 2b4bB1 ILE 21 HG12 0.08 -0.03 -0.05 -0.04 1.49 1.45 2b4bB1 ILE 21 HG13 -0.30 0.13 -0.05 -0.04 1.21 0.95 2b4bB1 ILE 21 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.66 2b4bB1 ILE 21 HD13 -0.10 -0.03 -0.16 -0.04 0.88 0.55 2b4bB1 LYS 22 H -0.11 0.65 -0.22 -0.55 8.42 8.19 2b4bB1 LYS 22 HA -0.06 -0.01 0.39 -0.75 4.32 3.88 2b4bB1 LYS 22 HB2 -0.06 0.16 0.16 -0.04 1.87 2.09 2b4bB1 LYS 22 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 2b4bB1 LYS 22 HG2 -0.04 0.02 0.04 -0.04 1.46 1.44 2b4bB1 LYS 22 HG3 -0.06 0.05 0.02 -0.04 1.46 1.43 2b4bB1 LYS 22 HD2 -0.05 -0.03 -0.07 -0.04 1.69 1.50 2b4bB1 LYS 22 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 2b4bB1 LYS 22 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.83 2b4bB1 LYS 22 HE3 -0.03 -0.08 -0.04 -0.04 2.99 2.79 2b4bB1 GLU 23 H -0.09 0.46 -0.16 -0.55 8.60 8.27 2b4bB1 GLU 23 HA -0.01 -0.00 0.42 -0.75 4.29 3.95 2b4bB1 GLU 23 HB2 0.02 0.09 0.10 -0.04 2.09 2.26 2b4bB1 GLU 23 HB3 0.14 -0.02 -0.00 -0.04 1.99 2.07 2b4bB1 GLU 23 HG2 0.00 0.00 0.05 -0.04 2.34 2.35 2b4bB1 GLU 23 HG3 0.01 -0.02 -0.10 -0.04 2.34 2.19 2b4bB1 LEU 24 H -0.30 0.65 -0.25 -0.55 8.37 7.93 2b4bB1 LEU 24 HA -1.06 0.02 0.40 -0.75 4.35 2.95 2b4bB1 LEU 24 HB2 -0.52 -0.04 0.04 -0.04 1.64 1.08 2b4bB1 LEU 24 HB3 -0.13 0.18 0.15 -0.04 1.64 1.80 2b4bB1 LEU 24 HG -0.06 0.01 -0.24 -0.04 1.64 1.30 2b4bB1 LEU 24 HD13 -0.15 -0.01 0.04 -0.04 0.93 0.76 2b4bB1 LEU 24 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.81 2b4bB1 ALA 25 H -0.10 0.51 -0.14 -0.55 8.40 8.12 2b4bB1 ALA 25 HA -0.03 0.03 0.41 -0.75 4.34 3.99 2b4bB1 ALA 25 HB3 -0.05 0.01 0.09 -0.04 1.41 1.43 2b4bB1 ARG 26 H -0.03 1.00 0.05 -0.55 8.46 8.93 2b4bB1 ARG 26 HA 0.03 -0.03 0.45 -0.75 4.34 4.03 2b4bB1 ARG 26 HB2 0.01 0.01 0.13 -0.04 1.90 2.01 2b4bB1 ARG 26 HB3 0.03 0.09 0.22 -0.04 1.80 2.10 2b4bB1 ARG 26 HG2 0.07 -0.01 -0.11 -0.04 1.67 1.58 2b4bB1 ARG 26 HG3 0.04 -0.06 0.04 -0.04 1.67 1.65 2b4bB1 ARG 26 HD2 0.07 0.02 -0.01 -0.04 3.22 3.26 2b4bB1 ARG 26 HD3 0.06 -0.05 -0.02 -0.04 3.22 3.17 2b4bB1 TYR 27 H 0.07 0.50 -0.44 -0.55 8.29 7.88 2b4bB1 TYR 27 HA 0.06 -0.02 0.46 -0.75 4.56 4.30 2b4bB1 TYR 27 HB2 0.01 -0.00 0.12 -0.04 3.06 3.15 2b4bB1 TYR 27 HB3 -0.20 0.16 0.17 -0.04 2.98 3.07 2b4bB1 TYR 27 HD2 0.09 0.06 -0.02 -0.04 7.15 7.24 2b4bB1 TYR 27 HE2 0.09 -0.04 0.05 -0.04 6.85 6.91 2b4bB1 GLU 28 H 0.07 0.40 -0.75 -0.55 8.60 7.77 2b4bB1 GLU 28 HA 0.07 0.09 0.82 -0.75 4.29 4.52 2b4bB1 GLU 28 HB2 0.02 0.05 0.15 -0.04 2.09 2.26 2b4bB1 GLU 28 HB3 0.07 -0.12 0.22 -0.04 1.99 2.12 2b4bB1 GLU 28 HG2 0.18 -0.08 -0.00 -0.04 2.34 2.40 2b4bB1 GLU 28 HG3 0.29 0.12 -0.21 -0.04 2.34 2.51 2b4bB1 TYR 29 H 0.12 0.36 -0.28 -0.55 8.29 7.93 2b4bB1 TYR 29 HA -0.00 0.05 0.26 -0.75 4.56 4.12 2b4bB1 TYR 29 HB2 -0.01 -0.06 0.07 -0.04 3.06 3.02 2b4bB1 TYR 29 HB3 -0.03 -0.00 -0.10 -0.04 2.98 2.81 2b4bB1 TYR 29 HD2 -0.01 -0.08 -0.22 -0.04 7.15 6.79 2b4bB1 TYR 29 HE2 -0.01 -0.06 0.03 -0.04 6.85 6.76 2b4bB1 GLU 31 HA -0.03 -0.05 0.21 -0.75 4.29 3.66 2b4bB1 GLU 31 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 2b4bB1 GLU 31 HB3 -0.00 -0.00 -0.05 -0.04 1.99 1.90 2b4bB1 GLU 31 HG2 -0.01 0.02 -0.17 -0.04 2.34 2.14 2b4bB1 GLU 31 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.32 2b4bB1 GLU 32 H -0.03 0.24 0.20 -0.55 8.60 8.47 2b4bB1 GLU 32 HA -0.01 0.13 0.49 -0.75 4.29 4.14 2b4bB1 GLU 32 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 2b4bB1 GLU 32 HB3 -0.00 -0.00 0.09 -0.04 1.99 2.04 2b4bB1 GLU 32 HG2 -0.02 -0.00 -0.12 -0.04 2.34 2.16 2b4bB1 GLU 32 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2b4bB1 GLN 33 H -0.04 0.13 -0.21 -0.55 8.47 7.80 2b4bB1 GLN 33 HA -0.03 0.08 0.40 -0.75 4.36 4.06 2b4bB1 GLN 33 HB2 -0.04 0.03 -0.12 -0.04 2.15 1.97 2b4bB1 GLN 33 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.93 2b4bB1 GLN 33 HG2 -0.07 -0.04 0.01 -0.04 2.40 2.26 2b4bB1 GLN 33 HG3 -0.09 0.07 -0.06 -0.04 2.39 2.26 2b4bB1 GLN 33 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.85 2b4bB1 GLN 33 HE22 -0.10 0.09 -0.01 -0.04 7.69 7.63 2b4bB1 VAL 34 H -0.03 0.21 -0.47 -0.55 8.24 7.40 2b4bB1 VAL 34 HA -0.03 -0.08 0.44 -0.75 4.13 3.71 2b4bB1 VAL 34 HB -0.03 0.20 0.12 -0.04 2.12 2.37 2b4bB1 VAL 34 HG13 -0.04 -0.00 -0.15 -0.04 0.97 0.75 2b4bB1 VAL 34 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.77 2b4bB1 ILE 35 H -0.02 0.12 0.30 -0.55 8.25 8.10 2b4bB1 ILE 35 HA -0.02 0.16 0.55 -0.75 4.18 4.12 2b4bB1 ILE 35 HB -0.02 -0.04 0.14 -0.04 1.89 1.93 2b4bB1 ILE 35 HG12 -0.02 -0.00 -0.02 -0.04 1.49 1.41 2b4bB1 ILE 35 HG13 -0.02 0.25 -0.07 -0.04 1.21 1.33 2b4bB1 ILE 35 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.74 2b4bB1 ILE 35 HD13 -0.02 -0.03 0.02 -0.04 0.88 0.81 2b4bB1 LEU 36 H -0.03 -0.03 -0.01 -0.55 8.37 7.76 2b4bB1 LEU 36 HA -0.02 -0.03 0.36 -0.75 4.35 3.90 2b4bB1 LEU 36 HB2 -0.03 0.00 0.08 -0.04 1.64 1.65 2b4bB1 LEU 36 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.54 2b4bB1 LEU 36 HG -0.03 0.06 -0.11 -0.04 1.64 1.53 2b4bB1 LEU 36 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 2b4bB1 LEU 36 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.69 2b4bB1 THR 37 H -0.01 0.03 0.21 -0.55 8.28 7.96 2b4bB1 THR 37 HA -0.02 0.33 0.87 -0.75 4.39 4.82 2b4bB1 THR 37 HB -0.01 -0.07 0.17 -0.04 4.32 4.38 2b4bB1 THR 37 HG23 -0.01 0.08 -0.05 -0.04 1.22 1.21 2b4bB1 GLU 38 H -0.01 0.25 0.14 -0.55 8.60 8.43 2b4bB1 GLU 38 HA 0.01 0.12 0.37 -0.75 4.29 4.03 2b4bB1 GLU 38 HB2 -0.00 0.00 0.11 -0.04 2.09 2.15 2b4bB1 GLU 38 HB3 -0.00 0.03 -0.06 -0.04 1.99 1.91 2b4bB1 GLU 38 HG2 -0.03 0.03 -0.09 -0.04 2.34 2.22 2b4bB1 GLU 38 HG3 -0.02 0.05 0.05 -0.04 2.34 2.38 2b4bB1 LYS 39 H 0.01 0.10 -0.12 -0.55 8.42 7.85 2b4bB1 LYS 39 HA 0.03 0.10 0.37 -0.75 4.32 4.07 2b4bB1 LYS 39 HB2 0.01 0.05 0.08 -0.04 1.87 1.97 2b4bB1 LYS 39 HB3 0.01 -0.04 0.07 -0.04 1.79 1.78 2b4bB1 LYS 39 HG2 0.02 0.02 -0.27 -0.04 1.46 1.19 2b4bB1 LYS 39 HG3 0.02 0.02 0.00 -0.04 1.46 1.46 2b4bB1 LYS 39 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2b4bB1 LYS 39 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 2b4bB1 LYS 39 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 2b4bB1 LYS 39 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 2b4bB1 ASP 40 H 0.02 0.05 -0.31 -0.55 8.40 7.62 2b4bB1 ASP 40 HA 0.04 0.08 0.37 -0.75 4.63 4.37 2b4bB1 ASP 40 HB2 0.02 0.07 0.16 -0.04 2.71 2.91 2b4bB1 ASP 40 HB3 0.02 0.07 -0.00 -0.04 2.70 2.75 2b4bB1 LEU 41 H 0.06 0.41 -0.07 -0.55 8.37 8.22 2b4bB1 LEU 41 HA 0.24 0.05 0.29 -0.75 4.35 4.18 2b4bB1 LEU 41 HB2 0.09 0.04 0.13 -0.04 1.64 1.85 2b4bB1 LEU 41 HB3 0.21 -0.01 -0.04 -0.04 1.64 1.77 2b4bB1 LEU 41 HG -0.01 0.03 -0.03 -0.04 1.64 1.59 2b4bB1 LEU 41 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2b4bB1 LEU 41 HD23 -0.19 0.01 -0.09 -0.04 0.89 0.58 2b4bB1 LEU 42 H 0.13 0.48 -0.37 -0.55 8.37 8.07 2b4bB1 LEU 42 HA 0.35 0.03 0.39 -0.75 4.35 4.36 2b4bB1 LEU 42 HB2 0.07 -0.05 0.07 -0.04 1.64 1.69 2b4bB1 LEU 42 HB3 0.08 0.11 0.17 -0.04 1.64 1.96 2b4bB1 LEU 42 HG 0.10 0.04 -0.38 -0.04 1.64 1.35 2b4bB1 LEU 42 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2b4bB1 LEU 42 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.82 2b4bB1 GLU 43 H 0.10 0.58 0.09 -0.55 8.60 8.82 2b4bB1 GLU 43 HA 0.09 0.03 0.47 -0.75 4.29 4.12 2b4bB1 GLU 43 HB2 0.07 0.02 0.17 -0.04 2.09 2.31 2b4bB1 GLU 43 HB3 0.07 -0.02 0.01 -0.04 1.99 2.02 2b4bB1 GLU 43 HG2 0.05 -0.02 0.04 -0.04 2.34 2.36 2b4bB1 GLU 43 HG3 0.06 -0.01 0.06 -0.04 2.34 2.41 2b4bB1 ASP 44 H 0.14 0.84 -0.02 -0.55 8.40 8.81 2b4bB1 ASP 44 HA 0.29 0.09 0.54 -0.75 4.63 4.80 2b4bB1 ASP 44 HB2 0.28 0.06 -0.03 -0.04 2.71 2.97 2b4bB1 ASP 44 HB3 0.27 -0.04 0.03 -0.04 2.70 2.91 2b4bB1 GLY 45 H -0.02 0.38 -0.24 -0.55 8.43 8.00 2b4bB1 GLY 45 HA2 -0.93 0.10 1.08 -0.51 4.01 3.75 2b4bB1 GLY 45 HA3 -1.25 0.03 0.31 -0.51 4.01 2.60 2b4bB1 PHE 46 H -0.04 0.26 -0.06 -0.55 8.34 7.94 2b4bB1 PHE 46 HA -0.11 0.29 1.00 -0.75 4.62 5.05 2b4bB1 PHE 46 HB2 -0.02 0.08 0.12 -0.04 3.15 3.29 2b4bB1 PHE 46 HB3 -0.03 -0.09 0.22 -0.04 3.06 3.12 2b4bB1 PHE 46 HD2 -0.01 0.07 0.04 -0.04 7.28 7.33 2b4bB1 PHE 46 HE2 0.05 0.11 -0.16 -0.04 7.38 7.35 2b4bB1 PHE 46 HZ 0.06 -0.05 -0.42 -0.04 7.32 6.87 2b4bB1 GLY 47 H -0.05 0.12 -0.18 -0.55 8.43 7.78 2b4bB1 GLY 47 HA2 0.03 0.08 0.55 -0.51 4.01 4.17 2b4bB1 GLY 47 HA3 0.02 0.01 0.35 -0.51 4.01 3.87 2b4bB1 GLU 48 H 0.00 0.06 0.10 -0.55 8.60 8.21 2b4bB1 GLU 48 HA -0.02 0.08 0.41 -0.75 4.29 4.01 2b4bB1 GLU 48 HB2 0.00 -0.02 0.13 -0.04 2.09 2.16 2b4bB1 GLU 48 HB3 0.01 -0.07 0.17 -0.04 1.99 2.05 2b4bB1 GLU 48 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.27 2b4bB1 GLU 48 HG3 -0.00 0.07 -0.24 -0.04 2.34 2.13 2b4bB1 HIS 49 H -0.03 0.03 -0.08 -0.55 8.41 7.78 2b4bB1 HIS 49 HA -0.23 0.26 0.82 -0.75 4.63 4.72 2b4bB1 HIS 49 HB2 -0.19 -0.05 -0.01 -0.04 3.26 2.98 2b4bB1 HIS 49 HB3 -0.37 -0.08 0.14 -0.04 3.20 2.84 2b4bB1 HIS 49 HD2 -0.13 -0.05 -0.01 -0.04 6.97 6.73 2b4bB1 HIS 49 HE1 -0.29 -0.00 -0.06 -0.04 7.75 7.35 2b4bB1 PRO 50 HA -0.44 0.08 0.50 -0.51 4.44 4.07 2b4bB1 PRO 50 HB2 -0.65 -0.03 0.07 -0.04 2.28 1.63 2b4bB1 PRO 50 HB3 -0.68 0.21 0.15 -0.04 2.02 1.65 2b4bB1 PRO 50 HG2 -0.23 -0.02 0.03 -0.04 2.03 1.77 2b4bB1 PRO 50 HG3 -0.29 0.09 -0.23 -0.04 2.03 1.56 2b4bB1 PRO 50 HD2 -0.38 0.03 0.19 -0.04 3.68 3.48 2b4bB1 PRO 50 HD3 -0.25 0.51 -0.07 -0.04 3.65 3.80 2b4bB1 PHE 51 H -0.17 0.78 0.46 -0.55 8.34 8.86 2b4bB1 PHE 51 HA -0.01 0.12 0.77 -0.75 4.62 4.75 2b4bB1 PHE 51 HB2 -0.01 -0.00 0.15 -0.04 3.15 3.26 2b4bB1 PHE 51 HB3 -0.03 -0.08 0.14 -0.04 3.06 3.05 2b4bB1 PHE 51 HD2 0.00 0.02 0.13 -0.04 7.28 7.39 2b4bB1 PHE 51 HE2 -0.13 -0.06 0.02 -0.04 7.38 7.16 2b4bB1 PHE 51 HZ -0.14 -0.08 0.01 -0.04 7.32 7.06 2b4bB1 TYR 52 H -0.60 0.23 0.09 -0.55 8.29 7.47 2b4bB1 TYR 52 HA -0.00 0.20 0.62 -0.75 4.56 4.62 2b4bB1 TYR 52 HB2 0.04 0.13 0.11 -0.04 3.06 3.30 2b4bB1 TYR 52 HB3 0.03 -0.03 -0.18 -0.04 2.98 2.76 2b4bB1 TYR 52 HD2 -0.05 0.09 -0.39 -0.04 7.15 6.76 2b4bB1 TYR 52 HE2 -0.03 -0.07 -0.18 -0.04 6.85 6.53 2b4bB1 HIS 53 H -0.13 1.08 0.52 -0.55 8.41 9.33 2b4bB1 HIS 53 HA -0.32 0.11 0.92 -0.75 4.63 4.59 2b4bB1 HIS 53 HB2 -1.45 0.08 -0.00 -0.04 3.26 1.85 2b4bB1 HIS 53 HB3 -0.56 -0.10 0.04 -0.04 3.20 2.55 2b4bB1 HIS 53 HD2 -0.16 -0.05 -0.10 -0.04 6.97 6.61 2b4bB1 HIS 53 HE1 -0.07 -0.01 0.01 -0.04 7.75 7.63 2b4bB1 CYS 54 H 0.03 0.17 0.20 -0.55 8.50 8.36 2b4bB1 CYS 54 HA 0.15 0.45 1.15 -0.75 4.58 5.58 2b4bB1 CYS 54 HB2 0.30 0.08 -0.41 -0.04 2.97 2.91 2b4bB1 CYS 54 HB3 0.27 -0.11 0.01 -0.04 2.97 3.09 2b4bB1 LEU 55 H 0.29 0.47 0.29 -0.55 8.37 8.87 2b4bB1 LEU 55 HA 0.19 0.17 0.90 -0.75 4.35 4.86 2b4bB1 LEU 55 HB2 0.15 -0.06 0.11 -0.04 1.64 1.80 2b4bB1 LEU 55 HB3 0.13 0.01 -0.04 -0.04 1.64 1.70 2b4bB1 LEU 55 HG 0.34 0.01 -0.13 -0.04 1.64 1.82 2b4bB1 LEU 55 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.76 2b4bB1 LEU 55 HD23 0.15 0.01 -0.18 -0.04 0.89 0.83 2b4bB1 VAL 56 H 0.14 0.81 0.33 -0.55 8.24 8.97 2b4bB1 VAL 56 HA 0.18 0.23 1.11 -0.75 4.13 4.90 2b4bB1 VAL 56 HB 0.08 0.01 0.04 -0.04 2.12 2.20 2b4bB1 VAL 56 HG13 0.14 -0.01 -0.18 -0.04 0.97 0.88 2b4bB1 VAL 56 HG23 0.09 0.00 -0.19 -0.04 0.95 0.82 2b4bB1 ALA 57 H 0.08 0.45 0.27 -0.55 8.40 8.66 2b4bB1 ALA 57 HA 0.11 0.35 0.98 -0.75 4.34 5.03 2b4bB1 ALA 57 HB3 -0.03 -0.04 0.00 -0.04 1.41 1.30 2b4bB1 GLU 58 H 0.14 0.67 0.38 -0.55 8.60 9.25 2b4bB1 GLU 58 HA 0.06 0.45 1.19 -0.75 4.29 5.23 2b4bB1 GLU 58 HB2 0.08 -0.07 -0.10 -0.04 2.09 1.96 2b4bB1 GLU 58 HB3 0.10 -0.06 0.06 -0.04 1.99 2.05 2b4bB1 GLU 58 HG2 0.14 0.12 -0.06 -0.04 2.34 2.50 2b4bB1 GLU 58 HG3 0.07 -0.04 -0.03 -0.04 2.34 2.29 2b4bB1 VAL 59 H 0.14 0.60 0.37 -0.55 8.24 8.80 2b4bB1 VAL 59 HA 0.17 0.26 1.06 -0.75 4.13 4.86 2b4bB1 VAL 59 HB 0.26 0.03 0.04 -0.04 2.12 2.41 2b4bB1 VAL 59 HG13 0.15 0.02 -0.21 -0.04 0.97 0.89 2b4bB1 VAL 59 HG23 0.26 0.05 -0.20 -0.04 0.95 1.01 2b4bB1 PRO 60 HA 0.14 0.08 0.43 -0.51 4.44 4.58 2b4bB1 PRO 60 HB2 0.09 -0.13 0.01 -0.04 2.28 2.21 2b4bB1 PRO 60 HB3 0.06 0.05 0.10 -0.04 2.02 2.18 2b4bB1 PRO 60 HG2 0.20 0.01 0.09 -0.04 2.03 2.29 2b4bB1 PRO 60 HG3 0.07 0.05 0.03 -0.04 2.03 2.13 2b4bB1 PRO 60 HD2 0.19 0.29 0.32 -0.04 3.68 4.44 2b4bB1 PRO 60 HD3 0.13 0.28 0.20 -0.04 3.65 4.21 2b4bB1 LYS 61 H -0.14 0.14 0.15 -0.55 8.42 8.01 2b4bB1 LYS 61 HA -2.20 0.11 0.32 -0.75 4.32 1.80 2b4bB1 LYS 61 HB2 -0.44 -0.01 0.15 -0.04 1.87 1.54 2b4bB1 LYS 61 HB3 -0.50 0.01 0.02 -0.04 1.79 1.29 2b4bB1 LYS 61 HG2 -2.30 0.01 0.05 -0.04 1.46 -0.82 2b4bB1 LYS 61 HG3 -0.72 0.00 0.01 -0.04 1.46 0.72 2b4bB1 LYS 61 HD2 -0.68 0.01 -0.14 -0.04 1.69 0.83 2b4bB1 LYS 61 HD3 -1.68 -0.00 0.14 -0.04 1.68 0.09 2b4bB1 LYS 61 HE2 -0.35 0.03 -0.01 -0.04 2.99 2.61 2b4bB1 LYS 61 HE3 -1.21 0.01 0.00 -0.04 2.99 1.75 2b4bB1 GLU 62 H -0.19 0.03 -0.28 -0.55 8.60 7.61 2b4bB1 GLU 62 HA -0.26 0.11 0.46 -0.75 4.29 3.85 2b4bB1 GLU 62 HB2 -0.30 0.05 0.08 -0.04 2.09 1.88 2b4bB1 GLU 62 HB3 -0.18 -0.04 0.06 -0.04 1.99 1.79 2b4bB1 GLU 62 HG2 -0.07 0.10 -0.20 -0.04 2.34 2.13 2b4bB1 GLU 62 HG3 -0.11 0.02 -0.05 -0.04 2.34 2.17 2b4bB1 HIS 63 H 0.08 0.45 -0.43 -0.55 8.41 7.97 2b4bB1 HIS 63 HA 0.11 0.25 0.97 -0.75 4.63 5.20 2b4bB1 HIS 63 HB2 0.17 0.01 0.02 -0.04 3.26 3.42 2b4bB1 HIS 63 HB3 0.26 0.03 0.14 -0.04 3.20 3.59 2b4bB1 HIS 63 HD2 -0.03 0.06 0.03 -0.04 6.97 6.99 2b4bB1 HIS 63 HE1 -0.03 -0.05 -0.02 -0.04 7.75 7.61 2b4bB1 TRP 64 H 0.22 0.18 -0.32 -0.55 7.97 7.50 2b4bB1 TRP 64 HA 0.10 0.16 0.29 -0.75 4.62 4.41 2b4bB1 TRP 64 HB2 0.03 0.09 -0.00 -0.04 3.23 3.30 2b4bB1 TRP 64 HB3 0.03 -0.17 -0.06 -0.04 3.23 2.98 2b4bB1 TRP 64 HD1 0.07 0.14 -0.34 -0.04 7.22 7.05 2b4bB1 TRP 64 HE1 0.04 0.02 -0.19 -0.04 10.20 10.04 2b4bB1 TRP 64 HE3 -0.01 -0.00 -0.03 -0.04 7.59 7.51 2b4bB1 TRP 64 HZ2 0.02 -0.04 -0.02 -0.04 7.44 7.36 2b4bB1 TRP 64 HZ3 -0.00 -0.01 0.01 -0.04 7.13 7.09 2b4bB1 TRP 64 HH2 0.01 -0.03 0.00 -0.04 7.19 7.13 2b4bB1 THR 65 H 0.16 0.25 0.30 -0.55 8.28 8.45 2b4bB1 THR 65 HA 0.27 0.24 0.52 -0.75 4.39 4.66 2b4bB1 THR 65 HB 0.15 0.03 0.14 -0.04 4.32 4.60 2b4bB1 THR 65 HG23 0.09 0.10 0.05 -0.04 1.22 1.42 2b4bB1 PRO 66 HA 0.08 0.13 0.40 -0.51 4.44 4.54 2b4bB1 PRO 66 HB2 0.05 0.03 -0.01 -0.04 2.28 2.30 2b4bB1 PRO 66 HB3 0.06 0.05 0.13 -0.04 2.02 2.22 2b4bB1 PRO 66 HG2 0.08 -0.02 0.10 -0.04 2.03 2.14 2b4bB1 PRO 66 HG3 0.08 0.07 0.09 -0.04 2.03 2.23 2b4bB1 PRO 66 HD2 0.16 0.08 0.26 -0.04 3.68 4.15 2b4bB1 PRO 66 HD3 0.12 0.21 0.17 -0.04 3.65 4.11 2b4bB1 GLU 67 H -0.00 0.05 -0.44 -0.55 8.60 7.66 2b4bB1 GLU 67 HA -0.08 0.15 0.55 -0.75 4.29 4.16 2b4bB1 GLU 67 HB2 -0.51 0.01 -0.00 -0.04 2.09 1.55 2b4bB1 GLU 67 HB3 -0.07 0.02 0.05 -0.04 1.99 1.95 2b4bB1 GLU 67 HG2 0.01 -0.08 -0.08 -0.04 2.34 2.15 2b4bB1 GLU 67 HG3 0.17 0.03 -0.04 -0.04 2.34 2.46 2b4bB1 GLY 68 H -0.00 0.87 -0.51 -0.55 8.43 8.24 2b4bB1 GLY 68 HA2 0.27 0.08 0.22 -0.51 4.01 4.08 2b4bB1 GLY 68 HA3 -0.02 0.05 0.44 -0.51 4.01 3.97 2b4bB1 HIS 69 H -0.10 0.01 0.10 -0.55 8.41 7.88 2b4bB1 HIS 69 HA -0.55 0.22 0.99 -0.75 4.63 4.53 2b4bB1 HIS 69 HB2 -0.12 -0.03 0.06 -0.04 3.26 3.13 2b4bB1 HIS 69 HB3 -0.19 -0.02 0.02 -0.04 3.20 2.97 2b4bB1 HIS 69 HD2 -0.23 0.03 -0.04 -0.04 6.97 6.68 2b4bB1 HIS 69 HE1 -0.04 -0.00 -0.06 -0.04 7.75 7.60 2b4bB1 SER 70 H -0.41 0.15 0.14 -0.55 8.46 7.80 2b4bB1 SER 70 HA -0.05 0.26 0.74 -0.75 4.49 4.70 2b4bB1 SER 70 HB2 0.15 0.10 0.20 -0.04 3.95 4.36 2b4bB1 SER 70 HB3 -0.18 0.01 0.01 -0.04 3.93 3.73 2b4bB1 ILE 71 H -0.12 0.07 -0.10 -0.55 8.25 7.55 2b4bB1 ILE 71 HA -0.04 0.49 1.13 -0.75 4.18 5.00 2b4bB1 ILE 71 HB -0.11 -0.07 0.11 -0.04 1.89 1.78 2b4bB1 ILE 71 HG12 -0.01 0.10 -0.16 -0.04 1.49 1.39 2b4bB1 ILE 71 HG13 -0.06 -0.17 -0.30 -0.04 1.21 0.63 2b4bB1 ILE 71 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.80 2b4bB1 ILE 71 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.74 2b4bB1 VAL 72 H -0.11 0.42 0.25 -0.55 8.24 8.25 2b4bB1 VAL 72 HA -0.18 0.18 0.89 -0.75 4.13 4.26 2b4bB1 VAL 72 HB -0.68 -0.05 0.06 -0.04 2.12 1.41 2b4bB1 VAL 72 HG13 -0.88 0.02 -0.32 -0.04 0.97 -0.26 2b4bB1 VAL 72 HG23 -0.23 0.03 -0.15 -0.04 0.95 0.57 2b4bB1 GLY 73 H -0.01 0.23 0.24 -0.55 8.43 8.35 2b4bB1 GLY 73 HA2 0.07 0.22 0.68 -0.51 4.01 4.47 2b4bB1 GLY 73 HA3 -0.04 -0.05 0.43 -0.51 4.01 3.84 2b4bB1 PHE 74 H 0.26 0.72 0.42 -0.55 8.34 9.19 2b4bB1 PHE 74 HA 0.09 0.16 0.64 -0.75 4.62 4.76 2b4bB1 PHE 74 HB2 0.09 0.10 0.19 -0.04 3.15 3.49 2b4bB1 PHE 74 HB3 0.06 -0.01 -0.28 -0.04 3.06 2.80 2b4bB1 PHE 74 HD2 0.12 0.04 -0.09 -0.04 7.28 7.30 2b4bB1 PHE 74 HE2 0.06 0.03 -0.20 -0.04 7.38 7.23 2b4bB1 PHE 74 HZ 0.00 -0.00 -0.20 -0.04 7.32 7.08 2b4bB1 ALA 75 H 0.18 0.63 0.30 -0.55 8.40 8.96 2b4bB1 ALA 75 HA -0.25 0.40 0.80 -0.75 4.34 4.55 2b4bB1 ALA 75 HB3 -0.06 -0.01 0.04 -0.04 1.41 1.34 2b4bB1 TYR 77 HA -0.21 -0.11 0.51 -0.75 4.56 4.00 2b4bB1 TYR 77 HB2 -0.28 0.11 0.03 -0.04 3.06 2.88 2b4bB1 TYR 77 HB3 -0.17 -0.16 0.05 -0.04 2.98 2.66 2b4bB1 TYR 77 HD2 -0.31 -0.02 -0.58 -0.04 7.15 6.20 2b4bB1 TYR 77 HE2 -0.11 -0.03 -0.19 -0.04 6.85 6.47 2b4bB1 TYR 78 H -0.31 0.56 0.39 -0.55 8.29 8.39 2b4bB1 TYR 78 HA -0.09 0.07 0.51 -0.75 4.56 4.30 2b4bB1 TYR 78 HB2 0.07 0.02 0.14 -0.04 3.06 3.25 2b4bB1 TYR 78 HB3 0.03 0.13 0.08 -0.04 2.98 3.19 2b4bB1 TYR 78 HD2 0.06 0.07 -0.27 -0.04 7.15 6.97 2b4bB1 TYR 78 HE2 -0.20 -0.06 -0.08 -0.04 6.85 6.47 2b4bB1 PHE 79 H 0.34 0.19 0.19 -0.55 8.34 8.50 2b4bB1 PHE 79 HA 0.16 0.31 1.12 -0.75 4.62 5.46 2b4bB1 PHE 79 HB2 0.10 -0.04 0.14 -0.04 3.15 3.31 2b4bB1 PHE 79 HB3 0.08 0.08 0.12 -0.04 3.06 3.30 2b4bB1 PHE 79 HD2 0.07 0.07 -0.05 -0.04 7.28 7.33 2b4bB1 PHE 79 HE2 -0.19 0.01 -0.14 -0.04 7.38 7.01 2b4bB1 PHE 79 HZ -0.00 -0.00 -0.14 -0.04 7.32 7.14 2b4bB1 THR 80 H 0.25 0.61 0.35 -0.55 8.28 8.93 2b4bB1 THR 80 HA 0.17 0.17 0.83 -0.75 4.39 4.81 2b4bB1 THR 80 HB 0.07 -0.07 0.11 -0.04 4.32 4.39 2b4bB1 THR 80 HG23 0.21 0.01 -0.23 -0.04 1.22 1.17 2b4bB1 TYR 81 H 0.07 0.25 0.19 -0.55 8.29 8.25 2b4bB1 TYR 81 HA -0.06 0.21 0.88 -0.75 4.56 4.85 2b4bB1 TYR 81 HB2 -0.02 0.09 -0.19 -0.04 3.06 2.90 2b4bB1 TYR 81 HB3 -0.05 -0.03 -0.02 -0.04 2.98 2.84 2b4bB1 TYR 81 HD2 -0.07 -0.01 -0.24 -0.04 7.15 6.79 2b4bB1 TYR 81 HE2 -0.06 -0.03 -0.12 -0.04 6.85 6.60 2b4bB1 ASP 82 H -0.84 0.68 0.24 -0.55 8.40 7.93 2b4bB1 ASP 82 HA -0.61 0.26 0.88 -0.75 4.63 4.41 2b4bB1 ASP 82 HB2 -0.37 0.08 -0.08 -0.04 2.71 2.29 2b4bB1 ASP 82 HB3 -0.40 -0.10 0.10 -0.04 2.70 2.26 2b4bB1 PRO 83 HA -0.30 0.11 0.49 -0.51 4.44 4.23 2b4bB1 PRO 83 HB2 -0.09 0.05 -0.01 -0.04 2.28 2.20 2b4bB1 PRO 83 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 2b4bB1 PRO 83 HG2 -0.96 0.01 0.07 -0.04 2.03 1.11 2b4bB1 PRO 83 HG3 -0.32 0.06 0.05 -0.04 2.03 1.78 2b4bB1 PRO 83 HD2 -0.65 0.15 0.20 -0.04 3.68 3.34 2b4bB1 PRO 83 HD3 -0.30 0.15 -0.01 -0.04 3.65 3.45 2b4bB1 TRP 84 H -0.77 0.07 -0.37 -0.55 7.97 6.35 2b4bB1 TRP 84 HA -0.04 0.28 0.95 -0.75 4.62 5.06 2b4bB1 TRP 84 HB2 0.00 0.03 0.18 -0.04 3.23 3.40 2b4bB1 TRP 84 HB3 -0.00 0.01 -0.01 -0.04 3.23 3.18 2b4bB1 TRP 84 HD1 -0.03 0.04 -0.16 -0.04 7.22 7.04 2b4bB1 TRP 84 HE1 -0.14 0.01 -0.05 -0.04 10.20 9.98 2b4bB1 TRP 84 HE3 0.02 0.02 -0.08 -0.04 7.59 7.50 2b4bB1 TRP 84 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.39 2b4bB1 TRP 84 HZ3 0.04 -0.00 -0.02 -0.04 7.13 7.11 2b4bB1 TRP 84 HH2 0.09 0.00 -0.01 -0.04 7.19 7.23 2b4bB1 ILE 85 H -0.21 0.40 -0.32 -0.55 8.25 7.57 2b4bB1 ILE 85 HA 0.05 0.18 0.71 -0.75 4.18 4.37 2b4bB1 ILE 85 HB -0.19 -0.05 0.07 -0.04 1.89 1.68 2b4bB1 ILE 85 HG12 0.15 0.10 -0.06 -0.04 1.49 1.64 2b4bB1 ILE 85 HG13 0.08 -0.17 -0.51 -0.04 1.21 0.57 2b4bB1 ILE 85 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.70 2b4bB1 ILE 85 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 2b4bB1 GLY 86 H -0.37 0.38 0.35 -0.55 8.43 8.24 2b4bB1 GLY 86 HA2 0.01 0.03 0.34 -0.51 4.01 3.87 2b4bB1 GLY 86 HA3 -0.00 0.22 0.87 -0.51 4.01 4.58 2b4bB1 LYS 87 H 0.12 0.22 0.25 -0.55 8.42 8.46 2b4bB1 LYS 87 HA 0.29 0.07 0.76 -0.75 4.32 4.69 2b4bB1 LYS 87 HB2 0.12 -0.07 0.18 -0.04 1.87 2.07 2b4bB1 LYS 87 HB3 0.06 0.19 0.18 -0.04 1.79 2.19 2b4bB1 LYS 87 HG2 0.09 0.02 -0.11 -0.04 1.46 1.42 2b4bB1 LYS 87 HG3 0.11 -0.00 0.12 -0.04 1.46 1.65 2b4bB1 LYS 87 HD2 -0.06 -0.11 0.03 -0.04 1.69 1.51 2b4bB1 LYS 87 HD3 -0.06 0.26 0.02 -0.04 1.68 1.86 2b4bB1 LYS 87 HE2 -0.32 -0.02 -0.07 -0.04 2.99 2.54 2b4bB1 LYS 87 HE3 -0.19 -0.08 -0.01 -0.04 2.99 2.66 2b4bB1 LEU 88 H 0.12 0.75 0.37 -0.55 8.37 9.06 2b4bB1 LEU 88 HA 0.01 0.19 1.14 -0.75 4.35 4.93 2b4bB1 LEU 88 HB2 -0.05 -0.14 -0.18 -0.04 1.64 1.23 2b4bB1 LEU 88 HB3 -0.22 0.20 -0.10 -0.04 1.64 1.48 2b4bB1 LEU 88 HG -0.15 0.03 -0.33 -0.04 1.64 1.15 2b4bB1 LEU 88 HD13 -0.50 -0.03 -0.24 -0.04 0.93 0.12 2b4bB1 LEU 88 HD23 -0.24 0.01 -0.33 -0.04 0.89 0.28 2b4bB1 LEU 89 H 0.03 0.55 0.31 -0.55 8.37 8.71 2b4bB1 LEU 89 HA 0.05 0.11 0.79 -0.75 4.35 4.55 2b4bB1 LEU 89 HB2 0.09 -0.02 0.01 -0.04 1.64 1.69 2b4bB1 LEU 89 HB3 -0.03 0.01 0.00 -0.04 1.64 1.57 2b4bB1 LEU 89 HG -0.28 0.01 -0.07 -0.04 1.64 1.25 2b4bB1 LEU 89 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.56 2b4bB1 LEU 89 HD23 -0.26 -0.01 -0.40 -0.04 0.89 0.18 2b4bB1 TYR 90 H -0.07 0.80 0.34 -0.55 8.29 8.81 2b4bB1 TYR 90 HA -0.07 0.39 1.01 -0.75 4.56 5.14 2b4bB1 TYR 90 HB2 -0.06 -0.07 -0.14 -0.04 3.06 2.75 2b4bB1 TYR 90 HB3 -0.59 -0.02 0.07 -0.04 2.98 2.39 2b4bB1 TYR 90 HD2 -0.29 -0.07 -0.33 -0.04 7.15 6.42 2b4bB1 TYR 90 HE2 0.06 -0.05 -0.18 -0.04 6.85 6.64 2b4bB1 LEU 91 H -0.33 0.71 0.23 -0.55 8.37 8.43 2b4bB1 LEU 91 HA -0.10 0.03 0.66 -0.75 4.35 4.19 2b4bB1 LEU 91 HB2 -0.21 0.02 -0.02 -0.04 1.64 1.39 2b4bB1 LEU 91 HB3 -0.16 0.06 0.14 -0.04 1.64 1.64 2b4bB1 LEU 91 HG -0.13 -0.05 -0.33 -0.04 1.64 1.09 2b4bB1 LEU 91 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.62 2b4bB1 LEU 91 HD23 -0.45 -0.01 -0.11 -0.04 0.89 0.28 2b4bB1 GLU 92 H -0.02 0.24 0.30 -0.55 8.60 8.57 2b4bB1 GLU 92 HA 0.24 0.08 0.54 -0.75 4.29 4.40 2b4bB1 GLU 92 HB2 0.22 0.05 0.08 -0.04 2.09 2.39 2b4bB1 GLU 92 HB3 0.13 0.05 0.20 -0.04 1.99 2.33 2b4bB1 GLU 92 HG2 0.23 -0.00 -0.04 -0.04 2.34 2.48 2b4bB1 GLU 92 HG3 0.14 -0.02 -0.28 -0.04 2.34 2.15 2b4bB1 ASP 93 H -0.01 0.21 0.18 -0.55 8.40 8.24 2b4bB1 ASP 93 HA 0.01 0.20 0.83 -0.75 4.63 4.91 2b4bB1 ASP 93 HB2 -0.05 -0.03 -0.01 -0.04 2.71 2.58 2b4bB1 ASP 93 HB3 -0.34 0.00 -0.23 -0.04 2.70 2.09 2b4bB1 PHE 94 H 0.00 0.28 0.07 -0.55 8.34 8.14 2b4bB1 PHE 94 HA -0.30 0.24 0.94 -0.75 4.62 4.74 2b4bB1 PHE 94 HB2 -0.14 0.03 -0.28 -0.04 3.15 2.73 2b4bB1 PHE 94 HB3 -0.11 -0.01 0.08 -0.04 3.06 2.98 2b4bB1 PHE 94 HD2 -0.13 0.10 0.01 -0.04 7.28 7.22 2b4bB1 PHE 94 HE2 -0.07 -0.02 -0.09 -0.04 7.38 7.16 2b4bB1 PHE 94 HZ -0.04 0.05 -0.02 -0.04 7.32 7.27 2b4bB1 PHE 95 H -0.08 0.72 0.33 -0.55 8.34 8.75 2b4bB1 PHE 95 HA -0.38 0.07 0.66 -0.75 4.62 4.23 2b4bB1 PHE 95 HB2 -0.12 0.10 -0.19 -0.04 3.15 2.90 2b4bB1 PHE 95 HB3 0.13 -0.04 -0.08 -0.04 3.06 3.02 2b4bB1 PHE 95 HD2 -0.13 -0.03 -0.05 -0.04 7.28 7.02 2b4bB1 PHE 95 HE2 -0.52 -0.02 -0.07 -0.04 7.38 6.72 2b4bB1 PHE 95 HZ -0.10 0.02 -0.19 -0.04 7.32 7.00 2b4bB1 VAL 96 H -1.01 0.27 0.12 -0.55 8.24 7.07 2b4bB1 VAL 96 HA -0.35 0.25 0.93 -0.75 4.13 4.21 2b4bB1 VAL 96 HB -0.42 -0.04 0.04 -0.04 2.12 1.67 2b4bB1 VAL 96 HG13 -0.15 0.02 -0.19 -0.04 0.97 0.61 2b4bB1 VAL 96 HG23 -0.28 -0.05 -0.21 -0.04 0.95 0.37 2b4bB1 SER 98 HA -0.02 -0.01 0.28 -0.75 4.49 3.99 2b4bB1 SER 98 HB2 0.10 -0.03 0.18 -0.04 3.95 4.16 2b4bB1 SER 98 HB3 0.06 0.02 -0.01 -0.04 3.93 3.95 2b4bB1 ASP 99 H 0.11 0.18 0.14 -0.55 8.40 8.27 2b4bB1 ASP 99 HA -0.02 0.09 0.42 -0.75 4.63 4.36 2b4bB1 ASP 99 HB2 -0.29 0.04 0.11 -0.04 2.71 2.52 2b4bB1 ASP 99 HB3 -0.17 0.03 0.20 -0.04 2.70 2.73 2b4bB1 TYR 100 H 0.14 0.08 -0.96 -0.55 8.29 7.00 2b4bB1 TYR 100 HA 0.30 0.29 0.79 -0.75 4.56 5.18 2b4bB1 TYR 100 HB2 -0.02 -0.02 -0.07 -0.04 3.06 2.91 2b4bB1 TYR 100 HB3 0.03 -0.05 0.05 -0.04 2.98 2.97 2b4bB1 TYR 100 HD2 0.04 -0.01 -0.11 -0.04 7.15 7.03 2b4bB1 TYR 100 HE2 0.11 0.01 -0.03 -0.04 6.85 6.89 2b4bB1 ARG 101 H 0.01 0.41 0.03 -0.55 8.46 8.36 2b4bB1 ARG 101 HA -0.10 -0.05 0.64 -0.75 4.34 4.07 2b4bB1 ARG 101 HB2 -0.13 0.12 0.04 -0.04 1.90 1.88 2b4bB1 ARG 101 HB3 -0.17 -0.12 0.12 -0.04 1.80 1.58 2b4bB1 ARG 101 HG2 -0.25 -0.10 -0.06 -0.04 1.67 1.22 2b4bB1 ARG 101 HG3 -0.12 0.02 -0.21 -0.04 1.67 1.33 2b4bB1 ARG 101 HD2 -0.12 0.01 0.04 -0.04 3.22 3.11 2b4bB1 ARG 101 HD3 -0.22 -0.09 0.04 -0.04 3.22 2.91 2b4bB1 GLY 102 H -0.17 0.04 0.16 -0.55 8.43 7.91 2b4bB1 GLY 102 HA2 -0.19 -0.02 0.35 -0.51 4.01 3.64 2b4bB1 GLY 102 HA3 -0.40 0.19 0.48 -0.51 4.01 3.77 2b4bB1 PHE 103 H -0.06 -0.02 -0.26 -0.55 8.34 7.45 2b4bB1 PHE 103 HA 0.05 0.28 0.90 -0.75 4.62 5.09 2b4bB1 PHE 103 HB2 0.04 0.02 -0.05 -0.04 3.15 3.12 2b4bB1 PHE 103 HB3 0.13 0.09 0.12 -0.04 3.06 3.37 2b4bB1 PHE 103 HD2 0.02 -0.03 -0.18 -0.04 7.28 7.05 2b4bB1 PHE 103 HE2 -0.04 -0.02 -0.11 -0.04 7.38 7.17 2b4bB1 PHE 103 HZ -0.03 -0.08 -0.05 -0.04 7.32 7.12 2b4bB1 GLY 104 H 0.03 -0.03 -0.07 -0.55 8.43 7.81 2b4bB1 GLY 104 HA2 0.07 -0.03 0.27 -0.51 4.01 3.82 2b4bB1 GLY 104 HA3 0.20 0.30 0.61 -0.51 4.01 4.61 2b4bB1 ILE 105 H -0.14 0.12 -0.20 -0.55 8.25 7.48 2b4bB1 ILE 105 HA -0.85 0.16 0.30 -0.75 4.18 3.04 2b4bB1 ILE 105 HB -0.24 -0.06 0.06 -0.04 1.89 1.62 2b4bB1 ILE 105 HG12 -1.90 0.01 -0.12 -0.04 1.49 -0.55 2b4bB1 ILE 105 HG13 -0.55 0.02 -0.10 -0.04 1.21 0.53 2b4bB1 ILE 105 HG23 -0.25 0.00 -0.26 -0.04 0.93 0.39 2b4bB1 ILE 105 HD13 -0.10 0.09 -0.08 -0.04 0.88 0.74 2b4bB1 GLY 106 H -0.09 0.04 -0.11 -0.55 8.43 7.71 2b4bB1 GLY 106 HA2 0.15 0.12 0.29 -0.51 4.01 4.06 2b4bB1 GLY 106 HA3 0.00 0.07 0.22 -0.51 4.01 3.80 2b4bB1 SER 107 H 0.06 0.02 -0.30 -0.55 8.46 7.69 2b4bB1 SER 107 HA 0.10 0.10 0.32 -0.75 4.49 4.24 2b4bB1 SER 107 HB2 0.07 0.12 0.04 -0.04 3.95 4.14 2b4bB1 SER 107 HB3 0.05 0.07 -0.03 -0.04 3.93 3.97 2b4bB1 GLU 108 H 0.08 0.44 -0.31 -0.55 8.60 8.26 2b4bB1 GLU 108 HA 0.09 0.05 0.39 -0.75 4.29 4.06 2b4bB1 GLU 108 HB2 0.26 0.06 0.08 -0.04 2.09 2.44 2b4bB1 GLU 108 HB3 0.13 0.15 0.09 -0.04 1.99 2.32 2b4bB1 GLU 108 HG2 0.26 -0.03 -0.12 -0.04 2.34 2.42 2b4bB1 GLU 108 HG3 0.12 -0.07 -0.10 -0.04 2.34 2.26 2b4bB1 ILE 109 H 0.07 0.41 -0.24 -0.55 8.25 7.94 2b4bB1 ILE 109 HA 0.02 0.02 0.36 -0.75 4.18 3.83 2b4bB1 ILE 109 HB 0.16 0.09 0.09 -0.04 1.89 2.20 2b4bB1 ILE 109 HG12 0.07 -0.03 -0.14 -0.04 1.49 1.34 2b4bB1 ILE 109 HG13 0.05 0.21 -0.03 -0.04 1.21 1.40 2b4bB1 ILE 109 HG23 -0.14 -0.00 -0.21 -0.04 0.93 0.54 2b4bB1 ILE 109 HD13 0.14 -0.03 -0.29 -0.04 0.88 0.66 2b4bB1 LEU 110 H 0.01 0.55 -0.11 -0.55 8.37 8.29 2b4bB1 LEU 110 HA -0.22 0.02 0.34 -0.75 4.35 3.73 2b4bB1 LEU 110 HB2 0.03 0.06 0.09 -0.04 1.64 1.78 2b4bB1 LEU 110 HB3 -0.04 0.02 -0.07 -0.04 1.64 1.52 2b4bB1 LEU 110 HG -0.15 -0.02 -0.02 -0.04 1.64 1.41 2b4bB1 LEU 110 HD13 0.25 -0.01 -0.08 -0.04 0.93 1.05 2b4bB1 LEU 110 HD23 -0.21 0.00 -0.04 -0.04 0.89 0.60 2b4bB1 LYS 111 H 0.00 0.46 -0.35 -0.55 8.42 7.98 2b4bB1 LYS 111 HA -0.02 0.04 0.53 -0.75 4.32 4.12 2b4bB1 LYS 111 HB2 0.01 0.01 0.10 -0.04 1.87 1.96 2b4bB1 LYS 111 HB3 0.03 0.13 0.21 -0.04 1.79 2.12 2b4bB1 LYS 111 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.21 2b4bB1 LYS 111 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 2b4bB1 LYS 111 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.63 2b4bB1 LYS 111 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 2b4bB1 LYS 111 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.93 2b4bB1 LYS 111 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 2b4bB1 ASN 112 H -0.01 0.61 -0.01 -0.55 8.53 8.57 2b4bB1 ASN 112 HA -0.01 0.02 0.39 -0.75 4.76 4.41 2b4bB1 ASN 112 HB2 -0.00 0.06 0.09 -0.04 2.88 2.98 2b4bB1 ASN 112 HB3 0.01 -0.04 -0.00 -0.04 2.79 2.72 2b4bB1 ASN 112 HD21 0.08 -0.05 -0.02 -0.04 7.03 7.00 2b4bB1 ASN 112 HD22 0.07 -0.05 -0.08 -0.04 7.74 7.64 2b4bB1 LEU 113 H -0.12 0.63 -0.15 -0.55 8.37 8.18 2b4bB1 LEU 113 HA -0.27 0.02 0.43 -0.75 4.35 3.78 2b4bB1 LEU 113 HB2 -0.23 0.07 0.07 -0.04 1.64 1.51 2b4bB1 LEU 113 HB3 -0.31 -0.01 -0.10 -0.04 1.64 1.18 2b4bB1 LEU 113 HG -0.28 0.04 -0.06 -0.04 1.64 1.31 2b4bB1 LEU 113 HD13 -0.43 -0.03 -0.14 -0.04 0.93 0.29 2b4bB1 LEU 113 HD23 -0.81 -0.01 -0.10 -0.04 0.89 -0.07 2b4bB1 SER 114 H -0.09 0.47 -0.32 -0.55 8.46 7.98 2b4bB1 SER 114 HA -0.06 0.01 0.41 -0.75 4.49 4.10 2b4bB1 SER 114 HB2 -0.03 0.14 0.17 -0.04 3.95 4.19 2b4bB1 SER 114 HB3 -0.02 -0.06 0.01 -0.04 3.93 3.82 2b4bB1 GLN 115 H -0.04 0.33 -0.23 -0.55 8.47 7.98 2b4bB1 GLN 115 HA -0.01 0.05 0.46 -0.75 4.36 4.10 2b4bB1 GLN 115 HB2 -0.01 0.07 0.13 -0.04 2.15 2.29 2b4bB1 GLN 115 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.97 2b4bB1 GLN 115 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 2b4bB1 GLN 115 HG3 -0.01 0.36 0.10 -0.04 2.39 2.80 2b4bB1 GLN 115 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 2b4bB1 GLN 115 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2b4bB1 VAL 116 H -0.04 0.49 -0.15 -0.55 8.24 7.98 2b4bB1 VAL 116 HA 0.01 -0.02 0.41 -0.75 4.13 3.79 2b4bB1 VAL 116 HB -0.10 0.09 0.14 -0.04 2.12 2.21 2b4bB1 VAL 116 HG13 0.18 -0.03 -0.17 -0.04 0.97 0.91 2b4bB1 VAL 116 HG23 0.02 0.01 0.00 -0.04 0.95 0.94 2b4bB1 ALA 117 H -0.03 0.43 -0.41 -0.55 8.40 7.85 2b4bB1 ALA 117 HA 0.09 -0.05 0.13 -0.75 4.34 3.76 2b4bB1 ALA 117 HB3 -0.00 0.05 0.09 -0.04 1.41 1.50 2b4bB1 ARG 119 HA -0.02 -0.13 0.35 -0.75 4.34 3.79 2b4bB1 ARG 119 HB2 -0.01 0.17 0.16 -0.04 1.90 2.17 2b4bB1 ARG 119 HB3 -0.03 -0.10 -0.04 -0.04 1.80 1.58 2b4bB1 ARG 119 HG2 -0.01 -0.09 0.08 -0.04 1.67 1.60 2b4bB1 ARG 119 HG3 -0.00 0.19 0.06 -0.04 1.67 1.86 2b4bB1 ARG 119 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 2b4bB1 ARG 119 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.12 2b4bB1 CYS 120 H -0.03 0.67 -0.66 -0.55 8.50 7.93 2b4bB1 CYS 120 HA -0.14 0.03 0.57 -0.75 4.58 4.29 2b4bB1 CYS 120 HB2 -0.09 0.13 -0.03 -0.04 2.97 2.93 2b4bB1 CYS 120 HB3 -0.34 -0.09 -0.00 -0.04 2.97 2.51 2b4bB1 ARG 121 H -0.03 0.22 -0.05 -0.55 8.46 8.05 2b4bB1 ARG 121 HA -0.01 0.01 0.28 -0.75 4.34 3.87 2b4bB1 ARG 121 HB2 -0.04 0.16 0.04 -0.04 1.90 2.02 2b4bB1 ARG 121 HB3 -0.01 -0.10 0.17 -0.04 1.80 1.83 2b4bB1 ARG 121 HG2 -0.04 0.14 -0.22 -0.04 1.67 1.52 2b4bB1 ARG 121 HG3 -0.03 -0.09 -0.04 -0.04 1.67 1.47 2b4bB1 ARG 121 HD2 -0.01 -0.08 -0.00 -0.04 3.22 3.09 2b4bB1 ARG 121 HD3 -0.01 0.07 0.01 -0.04 3.22 3.24 2b4bB1 CYS 122 H 0.01 0.58 0.05 -0.55 8.50 8.59 2b4bB1 CYS 122 HA 0.03 0.16 0.69 -0.75 4.58 4.70 2b4bB1 CYS 122 HB2 0.05 -0.01 0.09 -0.04 2.97 3.06 2b4bB1 CYS 122 HB3 0.05 -0.03 0.04 -0.04 2.97 3.00 2b4bB1 SER 123 H 0.01 0.56 0.27 -0.55 8.46 8.75 2b4bB1 SER 123 HA 0.01 0.08 0.56 -0.75 4.49 4.39 2b4bB1 SER 123 HB2 -0.02 -0.05 -0.13 -0.04 3.95 3.72 2b4bB1 SER 123 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.86 2b4bB1 SER 124 H -0.01 0.26 -0.07 -0.55 8.46 8.09 2b4bB1 SER 124 HA 0.03 0.16 0.15 -0.75 4.49 4.07 2b4bB1 SER 124 HB2 0.07 0.01 0.13 -0.04 3.95 4.12 2b4bB1 SER 124 HB3 0.04 0.14 -0.26 -0.04 3.93 3.82 2b4bB1 HIS 126 HA -0.37 -0.09 0.29 -0.75 4.63 3.71 2b4bB1 HIS 126 HB2 -0.11 0.02 -0.01 -0.04 3.26 3.12 2b4bB1 HIS 126 HB3 -0.25 -0.04 -0.11 -0.04 3.20 2.76 2b4bB1 HIS 126 HD2 -0.04 -0.01 -0.11 -0.04 6.97 6.76 2b4bB1 HIS 126 HE1 -0.06 0.03 -0.08 -0.04 7.75 7.59 2b4bB1 PHE 127 H -0.75 0.21 0.19 -0.55 8.34 7.44 2b4bB1 PHE 127 HA -0.59 0.13 0.51 -0.75 4.62 3.92 2b4bB1 PHE 127 HB2 -0.26 0.04 0.10 -0.04 3.15 3.00 2b4bB1 PHE 127 HB3 -0.36 0.14 0.07 -0.04 3.06 2.87 2b4bB1 PHE 127 HD2 -0.35 0.10 -0.37 -0.04 7.28 6.62 2b4bB1 PHE 127 HE2 -0.57 0.00 -0.11 -0.04 7.38 6.66 2b4bB1 PHE 127 HZ -0.40 -0.01 -0.07 -0.04 7.32 6.79 2b4bB1 LEU 128 H 0.05 0.28 0.18 -0.55 8.37 8.34 2b4bB1 LEU 128 HA -0.05 0.10 0.90 -0.75 4.35 4.55 2b4bB1 LEU 128 HB2 0.09 0.06 0.07 -0.04 1.64 1.81 2b4bB1 LEU 128 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.60 2b4bB1 LEU 128 HG 0.19 0.02 -0.08 -0.04 1.64 1.72 2b4bB1 LEU 128 HD13 0.14 0.01 -0.03 -0.04 0.93 1.00 2b4bB1 LEU 128 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 2b4bB1 VAL 129 H -0.01 0.27 0.18 -0.55 8.24 8.12 2b4bB1 VAL 129 HA 0.03 0.15 0.73 -0.75 4.13 4.28 2b4bB1 VAL 129 HB 0.02 -0.04 -0.03 -0.04 2.12 2.03 2b4bB1 VAL 129 HG13 0.03 0.04 -0.09 -0.04 0.97 0.91 2b4bB1 VAL 129 HG23 0.23 0.03 -0.33 -0.04 0.95 0.83 2b4bB1 ALA 130 H -0.19 0.16 0.12 -0.55 8.40 7.94 2b4bB1 ALA 130 HA -0.12 0.09 0.54 -0.75 4.34 4.09 2b4bB1 ALA 130 HB3 -0.67 0.02 0.12 -0.04 1.41 0.84 2b4bB1 GLU 131 H -0.04 0.17 0.19 -0.55 8.60 8.37 2b4bB1 GLU 131 HA -0.04 0.12 0.33 -0.75 4.29 3.95 2b4bB1 GLU 131 HB2 0.07 0.04 0.07 -0.04 2.09 2.22 2b4bB1 GLU 131 HB3 0.05 0.03 0.15 -0.04 1.99 2.18 2b4bB1 GLU 131 HG2 0.13 0.05 0.05 -0.04 2.34 2.54 2b4bB1 GLU 131 HG3 0.22 -0.12 0.14 -0.04 2.34 2.53 2b4bB1 TRP 132 H -0.33 0.04 -0.23 -0.55 7.97 6.89 2b4bB1 TRP 132 HA 0.03 0.20 0.65 -0.75 4.62 4.75 2b4bB1 TRP 132 HB2 0.02 0.02 0.13 -0.04 3.23 3.37 2b4bB1 TRP 132 HB3 0.03 0.02 0.06 -0.04 3.23 3.29 2b4bB1 TRP 132 HD1 0.03 -0.02 0.03 -0.04 7.22 7.23 2b4bB1 TRP 132 HE1 0.04 0.03 0.02 -0.04 10.20 10.25 2b4bB1 TRP 132 HE3 0.02 -0.03 -0.19 -0.04 7.59 7.35 2b4bB1 TRP 132 HZ2 0.06 0.05 0.01 -0.04 7.44 7.52 2b4bB1 TRP 132 HZ3 0.02 0.01 -0.02 -0.04 7.13 7.10 2b4bB1 TRP 132 HH2 0.04 0.08 0.01 -0.04 7.19 7.28 2b4bB1 ASN 133 H -0.65 0.44 -0.40 -0.55 8.53 7.37 2b4bB1 ASN 133 HA -0.20 0.16 0.69 -0.75 4.76 4.67 2b4bB1 ASN 133 HB2 -1.09 -0.02 0.11 -0.04 2.88 1.83 2b4bB1 ASN 133 HB3 -0.36 0.03 0.24 -0.04 2.79 2.65 2b4bB1 ASN 133 HD21 -0.06 0.06 0.06 -0.04 7.03 7.04 2b4bB1 ASN 133 HD22 -0.24 0.02 0.08 -0.04 7.74 7.56 2b4bB1 GLU 134 H 0.06 0.51 -0.00 -0.55 8.60 8.62 2b4bB1 GLU 134 HA 0.02 0.04 0.26 -0.75 4.29 3.87 2b4bB1 GLU 134 HB2 0.07 0.08 0.10 -0.04 2.09 2.30 2b4bB1 GLU 134 HB3 0.06 0.03 0.09 -0.04 1.99 2.13 2b4bB1 GLU 134 HG2 0.05 0.02 0.00 -0.04 2.34 2.37 2b4bB1 GLU 134 HG3 0.04 -0.03 -0.07 -0.04 2.34 2.24 2b4bB1 PRO 135 HA 0.04 0.10 0.45 -0.51 4.44 4.52 2b4bB1 PRO 135 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 2b4bB1 PRO 135 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 2b4bB1 PRO 135 HG2 0.06 0.08 0.06 -0.04 2.03 2.19 2b4bB1 PRO 135 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 2b4bB1 PRO 135 HD2 0.03 0.06 -0.03 -0.04 3.68 3.70 2b4bB1 PRO 135 HD3 0.07 0.11 0.15 -0.04 3.65 3.93 2b4bB1 SER 136 H -0.02 0.22 -0.21 -0.55 8.46 7.90 2b4bB1 SER 136 HA -0.09 0.06 0.48 -0.75 4.49 4.18 2b4bB1 SER 136 HB2 -0.07 -0.02 0.12 -0.04 3.95 3.93 2b4bB1 SER 136 HB3 -0.03 0.15 0.14 -0.04 3.93 4.16 2b4bB1 ILE 137 H 0.04 0.56 -0.04 -0.55 8.25 8.27 2b4bB1 ILE 137 HA 0.20 0.02 0.33 -0.75 4.18 3.97 2b4bB1 ILE 137 HB 0.05 0.08 0.08 -0.04 1.89 2.05 2b4bB1 ILE 137 HG12 0.04 -0.06 -0.07 -0.04 1.49 1.35 2b4bB1 ILE 137 HG13 -0.01 0.14 -0.10 -0.04 1.21 1.20 2b4bB1 ILE 137 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.77 2b4bB1 ILE 137 HD13 -0.00 -0.02 -0.16 -0.04 0.88 0.66 2b4bB1 ASN 138 H 0.08 0.44 -0.37 -0.55 8.53 8.14 2b4bB1 ASN 138 HA 0.07 0.05 0.60 -0.75 4.76 4.72 2b4bB1 ASN 138 HB2 0.05 0.11 0.13 -0.04 2.88 3.14 2b4bB1 ASN 138 HB3 0.04 -0.03 0.04 -0.04 2.79 2.80 2b4bB1 ASN 138 HD21 0.04 -0.08 -0.02 -0.04 7.03 6.93 2b4bB1 ASN 138 HD22 0.04 0.09 -0.05 -0.04 7.74 7.78 2b4bB1 PHE 139 H 0.16 0.38 -0.12 -0.55 8.34 8.20 2b4bB1 PHE 139 HA -0.08 0.01 0.40 -0.75 4.62 4.20 2b4bB1 PHE 139 HB2 -0.15 0.02 0.15 -0.04 3.15 3.12 2b4bB1 PHE 139 HB3 -0.28 0.14 0.24 -0.04 3.06 3.13 2b4bB1 PHE 139 HD2 -0.72 0.02 -0.15 -0.04 7.28 6.40 2b4bB1 PHE 139 HE2 -0.26 -0.03 -0.09 -0.04 7.38 6.97 2b4bB1 PHE 139 HZ -0.03 -0.05 -0.12 -0.04 7.32 7.08 2b4bB1 TYR 140 H 0.29 0.46 -0.26 -0.55 8.29 8.23 2b4bB1 TYR 140 HA 0.03 0.12 0.51 -0.75 4.56 4.46 2b4bB1 TYR 140 HB2 0.24 0.09 0.03 -0.04 3.06 3.37 2b4bB1 TYR 140 HB3 0.33 -0.04 -0.08 -0.04 2.98 3.16 2b4bB1 TYR 140 HD2 0.10 0.03 -0.10 -0.04 7.15 7.14 2b4bB1 TYR 140 HE2 -0.14 -0.01 -0.08 -0.04 6.85 6.57 2b4bB1 LYS 141 H 0.17 0.46 -0.09 -0.55 8.42 8.41 2b4bB1 LYS 141 HA 0.09 0.16 0.53 -0.75 4.32 4.35 2b4bB1 LYS 141 HB2 0.07 0.00 0.21 -0.04 1.87 2.11 2b4bB1 LYS 141 HB3 0.04 -0.04 0.01 -0.04 1.79 1.77 2b4bB1 LYS 141 HG2 0.06 0.11 0.03 -0.04 1.46 1.62 2b4bB1 LYS 141 HG3 0.10 0.08 0.03 -0.04 1.46 1.62 2b4bB1 LYS 141 HD2 0.05 -0.03 -0.12 -0.04 1.69 1.55 2b4bB1 LYS 141 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 2b4bB1 LYS 141 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.96 2b4bB1 LYS 141 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 2b4bB1 ARG 142 H 0.00 0.68 -0.22 -0.55 8.46 8.37 2b4bB1 ARG 142 HA -0.02 -0.01 0.38 -0.75 4.34 3.93 2b4bB1 ARG 142 HB2 -0.13 0.18 0.13 -0.04 1.90 2.04 2b4bB1 ARG 142 HB3 -0.10 -0.06 0.02 -0.04 1.80 1.62 2b4bB1 ARG 142 HG2 -0.02 -0.06 0.06 -0.04 1.67 1.61 2b4bB1 ARG 142 HG3 -0.02 0.08 0.05 -0.04 1.67 1.74 2b4bB1 ARG 142 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.11 2b4bB1 ARG 142 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2b4bB1 ARG 143 H -0.01 0.22 -0.90 -0.55 8.46 7.21 2b4bB1 ARG 143 HA -0.05 0.13 0.79 -0.75 4.34 4.46 2b4bB1 ARG 143 HB2 -0.00 0.06 0.11 -0.04 1.90 2.03 2b4bB1 ARG 143 HB3 -0.01 -0.04 0.16 -0.04 1.80 1.87 2b4bB1 ARG 143 HG2 -0.15 -0.04 -0.01 -0.04 1.67 1.44 2b4bB1 ARG 143 HG3 -0.25 -0.02 -0.20 -0.04 1.67 1.16 2b4bB1 ARG 143 HD2 -0.68 0.17 -0.04 -0.04 3.22 2.62 2b4bB1 ARG 143 HD3 -0.18 -0.04 -0.03 -0.04 3.22 2.92 2b4bB1 GLY 144 H 0.02 0.57 -0.24 -0.55 8.43 8.23 2b4bB1 GLY 144 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 2b4bB1 GLY 144 HA3 0.02 0.07 0.55 -0.51 4.01 4.14 2b4bB1 ALA 145 H 0.10 0.42 0.03 -0.55 8.40 8.40 2b4bB1 ALA 145 HA 0.05 0.10 0.53 -0.75 4.34 4.26 2b4bB1 ALA 145 HB3 0.19 -0.03 -0.19 -0.04 1.41 1.34 2b4bB1 SER 146 H -0.06 0.22 0.21 -0.55 8.46 8.28 2b4bB1 SER 146 HA -0.00 0.17 0.79 -0.75 4.49 4.70 2b4bB1 SER 146 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 2b4bB1 SER 146 HB3 -0.00 0.13 -0.11 -0.04 3.93 3.91 2b4bB1 ASP 147 H -0.01 0.21 0.07 -0.55 8.40 8.11 2b4bB1 ASP 147 HA -0.08 0.15 0.67 -0.75 4.63 4.61 2b4bB1 ASP 147 HB2 -0.01 0.11 0.10 -0.04 2.71 2.87 2b4bB1 ASP 147 HB3 -0.00 0.02 0.23 -0.04 2.70 2.91 2b4bB1 LEU 148 H -0.12 0.37 0.15 -0.55 8.37 8.23 2b4bB1 LEU 148 HA 0.04 0.09 0.36 -0.75 4.35 4.08 2b4bB1 LEU 148 HB2 -0.12 0.10 0.06 -0.04 1.64 1.64 2b4bB1 LEU 148 HB3 -0.14 0.00 0.10 -0.04 1.64 1.57 2b4bB1 LEU 148 HG 0.17 -0.02 -0.19 -0.04 1.64 1.56 2b4bB1 LEU 148 HD13 0.16 -0.00 -0.00 -0.04 0.93 1.04 2b4bB1 LEU 148 HD23 -0.17 0.02 -0.05 -0.04 0.89 0.65 2b4bB1 SER 149 H 0.01 0.10 -0.09 -0.55 8.46 7.93 2b4bB1 SER 149 HA 0.24 0.07 0.47 -0.75 4.49 4.51 2b4bB1 SER 149 HB2 0.04 -0.09 0.14 -0.04 3.95 3.99 2b4bB1 SER 149 HB3 0.08 0.07 0.04 -0.04 3.93 4.08 2b4bB1 SER 150 H 0.03 0.08 -0.24 -0.55 8.46 7.78 2b4bB1 SER 150 HA 0.02 0.14 0.53 -0.75 4.49 4.43 2b4bB1 SER 150 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 2b4bB1 SER 150 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 2b4bB1 GLU 151 H 0.03 0.42 -0.04 -0.55 8.60 8.46 2b4bB1 GLU 151 HA 0.00 0.09 0.55 -0.75 4.29 4.17 2b4bB1 GLU 151 HB2 0.03 -0.00 0.07 -0.04 2.09 2.15 2b4bB1 GLU 151 HB3 0.01 0.00 0.00 -0.04 1.99 1.97 2b4bB1 GLU 151 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2b4bB1 GLU 151 HG3 0.01 0.08 0.08 -0.04 2.34 2.47 2b4bB1 GLU 152 H 0.07 0.45 -0.12 -0.55 8.60 8.45 2b4bB1 GLU 152 HA -0.07 0.24 0.97 -0.75 4.29 4.68 2b4bB1 GLU 152 HB2 0.34 0.08 0.03 -0.04 2.09 2.51 2b4bB1 GLU 152 HB3 0.02 -0.01 0.07 -0.04 1.99 2.02 2b4bB1 GLU 152 HG2 0.05 0.04 -0.04 -0.04 2.34 2.35 2b4bB1 GLU 152 HG3 0.11 -0.08 -0.15 -0.04 2.34 2.18 2b4bB1 GLY 153 H -0.06 0.15 -0.29 -0.55 8.43 7.69 2b4bB1 GLY 153 HA2 -0.09 0.03 0.34 -0.51 4.01 3.78 2b4bB1 GLY 153 HA3 -0.24 0.02 0.43 -0.51 4.01 3.70 2b4bB1 TRP 154 H 0.12 0.34 0.21 -0.55 7.97 8.10 2b4bB1 TRP 154 HA 0.05 0.20 0.91 -0.75 4.62 5.02 2b4bB1 TRP 154 HB2 0.03 -0.11 -0.03 -0.04 3.23 3.09 2b4bB1 TRP 154 HB3 0.07 0.00 -0.11 -0.04 3.23 3.14 2b4bB1 TRP 154 HD1 0.02 0.01 -0.21 -0.04 7.22 7.01 2b4bB1 TRP 154 HE1 0.06 -0.01 -0.09 -0.04 10.20 10.12 2b4bB1 TRP 154 HE3 0.07 -0.03 0.04 -0.04 7.59 7.63 2b4bB1 TRP 154 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.37 2b4bB1 TRP 154 HZ3 0.11 -0.03 0.01 -0.04 7.13 7.18 2b4bB1 TRP 154 HH2 0.18 -0.03 -0.01 -0.04 7.19 7.29 2b4bB1 ARG 155 H 0.34 0.25 0.13 -0.55 8.46 8.63 2b4bB1 ARG 155 HA 0.21 0.11 0.87 -0.75 4.34 4.78 2b4bB1 ARG 155 HB2 0.39 0.00 0.04 -0.04 1.90 2.28 2b4bB1 ARG 155 HB3 0.35 0.06 -0.07 -0.04 1.80 2.09 2b4bB1 ARG 155 HG2 0.13 0.00 -0.06 -0.04 1.67 1.70 2b4bB1 ARG 155 HG3 0.13 0.00 -0.36 -0.04 1.67 1.41 2b4bB1 ARG 155 HD2 0.20 0.01 -0.06 -0.04 3.22 3.33 2b4bB1 ARG 155 HD3 0.19 -0.01 -0.05 -0.04 3.22 3.32 2b4bB1 LEU 156 H 0.17 0.13 0.12 -0.55 8.37 8.25 2b4bB1 LEU 156 HA 0.22 0.11 0.64 -0.75 4.35 4.57 2b4bB1 LEU 156 HB2 0.12 -0.01 0.05 -0.04 1.64 1.76 2b4bB1 LEU 156 HB3 0.10 -0.04 0.12 -0.04 1.64 1.78 2b4bB1 LEU 156 HG 0.10 0.03 -0.32 -0.04 1.64 1.41 2b4bB1 LEU 156 HD13 0.11 -0.01 0.03 -0.04 0.93 1.02 2b4bB1 LEU 156 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.86 2b4bB1 PHE 157 H 0.32 0.21 0.21 -0.55 8.34 8.54 2b4bB1 PHE 157 HA 0.04 0.17 0.86 -0.75 4.62 4.94 2b4bB1 PHE 157 HB2 0.05 0.01 0.04 -0.04 3.15 3.22 2b4bB1 PHE 157 HB3 0.03 0.02 -0.03 -0.04 3.06 3.04 2b4bB1 PHE 157 HD2 0.05 -0.02 -0.39 -0.04 7.28 6.87 2b4bB1 PHE 157 HE2 0.04 -0.03 -0.08 -0.04 7.38 7.27 2b4bB1 PHE 157 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 2b4bB1 LYS 158 H 0.09 0.28 0.19 -0.55 8.42 8.42 2b4bB1 LYS 158 HA 0.09 0.18 0.67 -0.75 4.32 4.51 2b4bB1 LYS 158 HB2 0.05 0.01 -0.01 -0.04 1.87 1.88 2b4bB1 LYS 158 HB3 0.05 0.07 -0.21 -0.04 1.79 1.66 2b4bB1 LYS 158 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 2b4bB1 LYS 158 HG3 0.05 -0.05 -0.28 -0.04 1.46 1.14 2b4bB1 LYS 158 HD2 0.04 -0.02 -0.13 -0.04 1.69 1.53 2b4bB1 LYS 158 HD3 0.03 0.05 -0.08 -0.04 1.68 1.63 2b4bB1 LYS 158 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 2b4bB1 LYS 158 HE3 0.05 -0.07 -0.07 -0.04 2.99 2.86 2b4bB1 ILE 159 H 0.07 0.30 0.06 -0.55 8.25 8.13 2b4bB1 ILE 159 HA 0.09 0.12 0.79 -0.75 4.18 4.43 2b4bB1 ILE 159 HB 0.07 0.02 0.13 -0.04 1.89 2.06 2b4bB1 ILE 159 HG12 0.04 0.05 -0.03 -0.04 1.49 1.51 2b4bB1 ILE 159 HG13 0.08 -0.09 -0.42 -0.04 1.21 0.74 2b4bB1 ILE 159 HG23 0.10 0.03 -0.09 -0.04 0.93 0.94 2b4bB1 ILE 159 HD13 0.04 0.02 -0.06 -0.04 0.88 0.84 2b4bB1 ASP 160 H 0.21 0.13 0.04 -0.55 8.40 8.24 2b4bB1 ASP 160 HA 0.06 0.17 0.50 -0.75 4.63 4.60 2b4bB1 ASP 160 HB2 0.15 0.01 0.10 -0.04 2.71 2.93 2b4bB1 ASP 160 HB3 0.02 -0.07 0.11 -0.04 2.70 2.73 2b4bB1 LYS 161 H 0.00 0.18 0.17 -0.55 8.42 8.22 2b4bB1 LYS 161 HA -0.00 0.13 0.38 -0.75 4.32 4.07 2b4bB1 LYS 161 HB2 -0.02 0.05 0.17 -0.04 1.87 2.02 2b4bB1 LYS 161 HB3 -0.04 -0.02 0.11 -0.04 1.79 1.80 2b4bB1 LYS 161 HG2 -0.04 -0.00 -0.14 -0.04 1.46 1.25 2b4bB1 LYS 161 HG3 -0.02 0.04 0.05 -0.04 1.46 1.48 2b4bB1 LYS 161 HD2 -0.03 0.00 0.02 -0.04 1.69 1.64 2b4bB1 LYS 161 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 2b4bB1 LYS 161 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2b4bB1 LYS 161 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 2b4bB1 GLU 162 H -0.12 0.09 -0.15 -0.55 8.60 7.87 2b4bB1 GLU 162 HA -0.12 0.09 0.33 -0.75 4.29 3.83 2b4bB1 GLU 162 HB2 -0.29 0.06 0.03 -0.04 2.09 1.85 2b4bB1 GLU 162 HB3 -0.20 0.01 0.09 -0.04 1.99 1.85 2b4bB1 GLU 162 HG2 -0.40 -0.10 -0.01 -0.04 2.34 1.80 2b4bB1 GLU 162 HG3 -1.30 0.05 -0.11 -0.04 2.34 0.94 2b4bB1 TYR 163 H -0.15 0.21 -0.28 -0.55 8.29 7.51 2b4bB1 TYR 163 HA 0.01 0.08 0.57 -0.75 4.56 4.47 2b4bB1 TYR 163 HB2 0.01 0.07 0.02 -0.04 3.06 3.12 2b4bB1 TYR 163 HB3 0.01 0.04 0.03 -0.04 2.98 3.02 2b4bB1 TYR 163 HD2 0.01 -0.02 0.02 -0.04 7.15 7.13 2b4bB1 TYR 163 HE2 0.01 0.00 -0.00 -0.04 6.85 6.82 2b4bB1 LEU 164 H 0.07 0.29 -0.12 -0.55 8.37 8.06 2b4bB1 LEU 164 HA 0.06 0.06 0.40 -0.75 4.35 4.11 2b4bB1 LEU 164 HB2 0.01 -0.01 0.10 -0.04 1.64 1.71 2b4bB1 LEU 164 HB3 0.02 0.01 0.03 -0.04 1.64 1.66 2b4bB1 LEU 164 HG 0.07 0.08 -0.18 -0.04 1.64 1.56 2b4bB1 LEU 164 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 2b4bB1 LEU 164 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2b4bB1 LEU 165 H -0.01 0.53 -0.17 -0.55 8.37 8.18 2b4bB1 LEU 165 HA -0.00 0.04 0.35 -0.75 4.35 3.97 2b4bB1 LEU 165 HB2 -0.03 -0.00 0.06 -0.04 1.64 1.63 2b4bB1 LEU 165 HB3 -0.03 0.04 0.01 -0.04 1.64 1.62 2b4bB1 LEU 165 HG -0.01 0.03 0.03 -0.04 1.64 1.64 2b4bB1 LEU 165 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.81 2b4bB1 LEU 165 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 2b4bB1 LYS 166 H 0.01 0.30 -0.27 -0.55 8.42 7.91 2b4bB1 LYS 166 HA 0.01 -0.03 0.24 -0.75 4.32 3.79 2b4bB1 LYS 166 HB2 0.03 -0.08 0.10 -0.04 1.87 1.87 2b4bB1 LYS 166 HB3 0.05 0.10 0.22 -0.04 1.79 2.12 2b4bB1 LYS 166 HG2 0.06 0.10 0.09 -0.04 1.46 1.67 2b4bB1 LYS 166 HG3 0.06 -0.09 0.08 -0.04 1.46 1.46 2b4bB1 LYS 166 HD2 0.15 -0.08 0.04 -0.04 1.69 1.76 2b4bB1 LYS 166 HD3 0.23 -0.04 0.13 -0.04 1.68 1.96 2b4bB1 LYS 166 HE2 0.08 0.14 0.02 -0.04 2.99 3.20 2b4bB1 LYS 166 HE3 0.07 -0.05 0.01 -0.04 2.99 2.98 2b4bB1 ALA 168 HA 0.01 -0.10 0.33 -0.75 4.34 3.82 2b4bB1 ALA 168 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.42 2b4bB1 THR 169 H 0.01 0.52 -0.75 -0.55 8.28 7.51 2b4bB1 THR 169 HA 0.00 0.15 0.85 -0.75 4.39 4.64 2b4bB1 THR 169 HB -0.00 -0.13 0.09 -0.04 4.32 4.24 2b4bB1 THR 169 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.09 2b4bB1 GLU 170 H 0.01 0.35 0.35 -0.55 8.60 8.76 2b4bB1 GLU 170 HA 0.01 -0.07 0.40 -0.75 4.29 3.88 2b4bB1 GLU 170 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2b4bB1 GLU 170 HB3 0.01 -0.08 -0.07 -0.04 1.99 1.82 2b4bB1 GLU 170 HG2 0.02 0.69 0.11 -0.04 2.34 3.12 2b4bB1 GLU 170 HG3 0.02 -0.07 -0.06 -0.04 2.34 2.19 2b4bB1 GLU 171 H 0.01 0.18 0.22 -0.55 8.60 8.46 2b4bB1 GLU 171 HA 0.01 0.00 0.19 -0.75 4.29 3.73 2b4bB1 GLU 171 HB2 0.01 -0.03 -0.05 -0.04 2.09 1.97 2b4bB1 GLU 171 HB3 0.01 0.12 -0.49 -0.04 1.99 1.59 2b4bB1 GLU 171 HG2 0.00 -0.03 0.04 -0.04 2.34 2.32 2b4bB1 GLU 171 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26