============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 6 1.040 14.384 40.845 27.490 -99.200 -91.000 TRP6 6 1.020 16.068 39.573 28.566 -99.200 -91.000 TYR 9 0.840 27.119 44.986 21.931 -99.200 -91.000 HIS 12 0.900 24.826 37.156 22.703 -99.200 -91.000 TYR 14 0.840 23.642 42.176 26.177 -99.200 -91.000 PHE 17 1.000 15.200 41.357 34.669 -99.200 -91.000 TRP 23 1.040 26.213 35.460 41.311 -99.200 -91.000 TRP6 23 1.020 26.104 33.329 40.301 -99.200 -91.000 PHE 29 1.000 13.733 37.561 37.712 -99.200 -91.000 HIS 34 0.900 14.233 34.108 25.073 -99.200 -91.000 HIS 38 0.900 22.571 30.476 31.864 -99.200 -91.000 PHE 42 1.000 29.500 43.194 31.601 -99.200 -91.000 PHE 50 1.000 23.810 47.152 24.569 -99.200 -91.000 PHE 56 1.000 23.724 57.249 33.780 -99.200 -91.000 PHE 59 1.000 16.160 49.402 36.716 -99.200 -91.000 HIS 61 0.900 24.379 56.119 41.928 -99.200 -91.000 PHE 64 1.000 22.043 47.738 37.608 -99.200 -91.000 TRP 65 1.040 24.030 39.727 42.341 -99.200 -91.000 TRP6 65 1.020 26.129 39.667 43.452 -99.200 -91.000 TRP 72 1.040 39.019 36.409 44.261 -99.200 -91.000 TRP6 72 1.020 37.914 38.068 45.532 -99.200 -91.000 TRP 77 1.040 42.298 30.381 48.673 -99.200 -91.000 TRP6 77 1.020 42.784 32.639 49.146 -99.200 -91.000 TRP 79 1.040 47.759 28.583 56.344 -99.200 -91.000 TRP6 79 1.020 46.911 30.506 57.438 -99.200 -91.000 TYR 87 0.840 41.124 27.240 62.258 -99.200 -91.000 TRP 90 1.040 37.765 30.417 54.436 -99.200 -91.000 TRP6 90 1.020 39.506 31.325 53.147 -99.200 -91.000 TYR 95 0.840 34.164 38.178 49.171 -99.200 -91.000 TYR 98 0.840 29.475 45.164 43.288 -99.200 -91.000 PHE 99 1.000 26.902 46.684 35.682 -99.200 -91.000 TRP 106 1.040 34.806 42.933 35.152 -99.200 -91.000 TRP6 106 1.020 35.310 40.674 34.757 -99.200 -91.000 PHE 117 1.000 18.499 40.256 38.918 -99.200 -91.000 PHE 121 1.000 17.035 36.366 24.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bj3B1 ASP 1 HA 0.01 -0.08 0.15 -0.75 4.63 3.96 1bj3B1 ASP 1 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.64 1bj3B1 ASP 1 HB3 0.02 0.03 -0.24 -0.04 2.70 2.47 1bj3B1 CYS 2 H 0.04 0.12 0.03 -0.55 8.50 8.15 1bj3B1 CYS 2 HA 0.01 0.27 0.90 -0.75 4.58 5.00 1bj3B1 CYS 2 HB2 0.14 0.09 -0.19 -0.04 2.97 2.96 1bj3B1 CYS 2 HB3 0.11 -0.01 -0.13 -0.04 2.97 2.91 1bj3B1 PRO 3 HA 0.08 0.06 0.38 -0.51 4.44 4.45 1bj3B1 PRO 3 HB2 0.37 -0.06 -0.02 -0.04 2.28 2.53 1bj3B1 PRO 3 HB3 0.15 0.02 0.11 -0.04 2.02 2.27 1bj3B1 PRO 3 HG2 -0.51 0.11 0.04 -0.04 2.03 1.62 1bj3B1 PRO 3 HG3 -0.07 0.06 0.07 -0.04 2.03 2.05 1bj3B1 PRO 3 HD2 -0.18 0.08 0.10 -0.04 3.68 3.65 1bj3B1 PRO 3 HD3 -0.05 0.23 0.13 -0.04 3.65 3.92 1bj3B1 SER 4 H 0.13 0.12 0.17 -0.55 8.46 8.33 1bj3B1 SER 4 HA 0.11 0.18 0.39 -0.75 4.49 4.41 1bj3B1 SER 4 HB2 0.06 0.03 0.12 -0.04 3.95 4.11 1bj3B1 SER 4 HB3 0.07 -0.01 0.13 -0.04 3.93 4.08 1bj3B1 ASP 5 H 0.31 -0.06 -0.43 -0.55 8.40 7.68 1bj3B1 ASP 5 HA 0.05 0.23 0.79 -0.75 4.63 4.95 1bj3B1 ASP 5 HB2 -0.04 0.03 0.06 -0.04 2.71 2.73 1bj3B1 ASP 5 HB3 0.07 -0.01 -0.00 -0.04 2.70 2.72 1bj3B1 TRP 6 H 0.48 0.33 -0.42 -0.55 7.97 7.81 1bj3B1 TRP 6 HA 0.06 0.20 0.73 -0.75 4.62 4.86 1bj3B1 TRP 6 HB2 0.07 -0.00 -0.14 -0.04 3.23 3.11 1bj3B1 TRP 6 HB3 0.03 -0.00 -0.19 -0.04 3.23 3.03 1bj3B1 TRP 6 HD1 0.10 -0.27 -0.23 -0.04 7.22 6.78 1bj3B1 TRP 6 HE1 0.17 0.01 -0.11 -0.04 10.20 10.24 1bj3B1 TRP 6 HE3 -0.06 -0.10 -0.86 -0.04 7.59 6.53 1bj3B1 TRP 6 HZ2 0.35 0.04 -0.14 -0.04 7.44 7.64 1bj3B1 TRP 6 HZ3 0.17 0.06 -0.42 -0.04 7.13 6.90 1bj3B1 TRP 6 HH2 0.38 -0.03 -0.22 -0.04 7.19 7.29 1bj3B1 SER 7 H 0.26 0.88 0.37 -0.55 8.46 9.42 1bj3B1 SER 7 HA 0.22 0.14 0.87 -0.75 4.49 4.96 1bj3B1 SER 7 HB2 0.12 0.05 0.05 -0.04 3.95 4.13 1bj3B1 SER 7 HB3 0.38 -0.06 0.08 -0.04 3.93 4.29 1bj3B1 SER 8 H 0.22 0.16 0.15 -0.55 8.46 8.45 1bj3B1 SER 8 HA 0.16 0.35 1.07 -0.75 4.49 5.31 1bj3B1 SER 8 HB2 0.09 0.03 0.05 -0.04 3.95 4.08 1bj3B1 SER 8 HB3 0.05 -0.06 0.02 -0.04 3.93 3.90 1bj3B1 TYR 9 H 0.15 0.78 0.26 -0.55 8.29 8.94 1bj3B1 TYR 9 HA -0.33 0.09 0.84 -0.75 4.56 4.40 1bj3B1 TYR 9 HB2 -2.51 0.08 -0.18 -0.04 3.06 0.41 1bj3B1 TYR 9 HB3 -0.29 0.03 -0.03 -0.04 2.98 2.64 1bj3B1 TYR 9 HD2 -0.43 0.06 -0.18 -0.04 7.15 6.55 1bj3B1 TYR 9 HE2 -0.07 -0.00 -0.11 -0.04 6.85 6.63 1bj3B1 GLU 10 H -0.52 0.18 0.10 -0.55 8.60 7.81 1bj3B1 GLU 10 HA -0.22 0.04 0.35 -0.75 4.29 3.70 1bj3B1 GLU 10 HB2 -0.19 0.04 -0.25 -0.04 2.09 1.65 1bj3B1 GLU 10 HB3 -0.10 0.05 0.19 -0.04 1.99 2.09 1bj3B1 GLU 10 HG2 -0.41 0.04 0.06 -0.04 2.34 1.99 1bj3B1 GLU 10 HG3 -1.41 -0.04 -0.03 -0.04 2.34 0.81 1bj3B1 GLY 11 H -0.04 0.06 -0.18 -0.55 8.43 7.73 1bj3B1 GLY 11 HA2 -0.02 0.03 0.28 -0.51 4.01 3.80 1bj3B1 GLY 11 HA3 0.05 0.08 0.47 -0.51 4.01 4.10 1bj3B1 HIS 12 H 0.11 0.27 -0.22 -0.55 8.41 8.02 1bj3B1 HIS 12 HA -0.25 0.11 0.96 -0.75 4.63 4.69 1bj3B1 HIS 12 HB2 0.07 0.10 0.00 -0.04 3.26 3.39 1bj3B1 HIS 12 HB3 -0.47 0.02 0.01 -0.04 3.20 2.72 1bj3B1 HIS 12 HD2 0.02 0.14 -0.40 -0.04 6.97 6.68 1bj3B1 HIS 12 HE1 0.06 -0.03 -0.06 -0.04 7.75 7.68 1bj3B1 CYS 13 H -0.71 0.71 0.27 -0.55 8.50 8.22 1bj3B1 CYS 13 HA -0.07 0.28 1.00 -0.75 4.58 5.03 1bj3B1 CYS 13 HB2 -1.90 -0.01 -0.02 -0.04 2.97 1.00 1bj3B1 CYS 13 HB3 -0.12 0.01 -0.13 -0.04 2.97 2.68 1bj3B1 TYR 14 H 0.37 0.70 0.34 -0.55 8.29 9.16 1bj3B1 TYR 14 HA 0.34 0.39 1.07 -0.75 4.56 5.60 1bj3B1 TYR 14 HB2 0.33 -0.03 0.01 -0.04 3.06 3.33 1bj3B1 TYR 14 HB3 0.21 -0.02 -0.04 -0.04 2.98 3.08 1bj3B1 TYR 14 HD2 0.37 0.06 -0.13 -0.04 7.15 7.41 1bj3B1 TYR 14 HE2 0.16 -0.00 -0.10 -0.04 6.85 6.87 1bj3B1 LYS 15 H -0.01 0.58 0.24 -0.55 8.42 8.68 1bj3B1 LYS 15 HA -0.34 0.19 0.77 -0.75 4.32 4.18 1bj3B1 LYS 15 HB2 -1.48 0.06 -0.11 -0.04 1.87 0.31 1bj3B1 LYS 15 HB3 -2.64 -0.04 -0.10 -0.04 1.79 -1.04 1bj3B1 LYS 15 HG2 -1.39 -0.07 -0.15 -0.04 1.46 -0.19 1bj3B1 LYS 15 HG3 -1.41 -0.06 -0.38 -0.04 1.46 -0.43 1bj3B1 LYS 15 HD2 -0.66 0.12 0.05 -0.04 1.69 1.16 1bj3B1 LYS 15 HD3 -0.72 0.39 -0.01 -0.04 1.68 1.30 1bj3B1 LYS 15 HE2 -0.92 -0.03 -0.07 -0.04 2.99 1.92 1bj3B1 LYS 15 HE3 -0.36 -0.02 -0.01 -0.04 2.99 2.57 1bj3B1 PRO 16 HA 0.17 0.13 1.01 -0.51 4.44 5.25 1bj3B1 PRO 16 HB2 0.35 0.06 0.02 -0.04 2.28 2.68 1bj3B1 PRO 16 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 1bj3B1 PRO 16 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 1bj3B1 PRO 16 HG3 -0.06 0.10 -0.02 -0.04 2.03 2.01 1bj3B1 PRO 16 HD2 -0.23 0.19 0.26 -0.04 3.68 3.86 1bj3B1 PRO 16 HD3 -0.08 0.09 -0.02 -0.04 3.65 3.60 1bj3B1 PHE 17 H 0.09 0.65 0.41 -0.55 8.34 8.94 1bj3B1 PHE 17 HA -0.05 0.24 0.87 -0.75 4.62 4.93 1bj3B1 PHE 17 HB2 -1.31 -0.00 0.06 -0.04 3.15 1.86 1bj3B1 PHE 17 HB3 -0.53 -0.14 0.14 -0.04 3.06 2.49 1bj3B1 PHE 17 HD2 -0.07 -0.01 -0.06 -0.04 7.28 7.10 1bj3B1 PHE 17 HE2 0.11 0.02 -0.07 -0.04 7.38 7.41 1bj3B1 PHE 17 HZ 0.14 0.03 -0.12 -0.04 7.32 7.33 1bj3B1 SER 18 H -0.18 0.15 0.09 -0.55 8.46 7.97 1bj3B1 SER 18 HA -0.63 0.11 0.66 -0.75 4.49 3.87 1bj3B1 SER 18 HB2 -0.38 0.01 0.22 -0.04 3.95 3.76 1bj3B1 SER 18 HB3 -1.55 0.09 -0.03 -0.04 3.93 2.39 1bj3B1 GLU 19 H -0.34 0.15 -0.09 -0.55 8.60 7.77 1bj3B1 GLU 19 HA -0.11 0.21 0.78 -0.75 4.29 4.41 1bj3B1 GLU 19 HB2 -0.10 -0.02 -0.02 -0.04 2.09 1.90 1bj3B1 GLU 19 HB3 -0.19 -0.04 0.13 -0.04 1.99 1.85 1bj3B1 GLU 19 HG2 -0.07 0.04 -0.12 -0.04 2.34 2.15 1bj3B1 GLU 19 HG3 -0.05 0.04 0.01 -0.04 2.34 2.30 1bj3B1 PRO 20 HA -0.09 0.27 0.27 -0.51 4.44 4.38 1bj3B1 PRO 20 HB2 -0.09 -0.01 0.04 -0.04 2.28 2.17 1bj3B1 PRO 20 HB3 -0.15 -0.01 -0.15 -0.04 2.02 1.67 1bj3B1 PRO 20 HG2 -0.14 0.04 -0.00 -0.04 2.03 1.88 1bj3B1 PRO 20 HG3 -0.22 -0.01 -0.12 -0.04 2.03 1.64 1bj3B1 PRO 20 HD2 -0.11 0.08 0.15 -0.04 3.68 3.76 1bj3B1 PRO 20 HD3 -0.18 0.38 -0.21 -0.04 3.65 3.60 1bj3B1 LYS 21 H 0.09 0.50 0.41 -0.55 8.42 8.86 1bj3B1 LYS 21 HA -0.01 0.11 0.78 -0.75 4.32 4.45 1bj3B1 LYS 21 HB2 -0.17 0.04 0.04 -0.04 1.87 1.75 1bj3B1 LYS 21 HB3 -0.13 -0.17 0.01 -0.04 1.79 1.46 1bj3B1 LYS 21 HG2 -0.07 -0.09 -0.07 -0.04 1.46 1.19 1bj3B1 LYS 21 HG3 -0.04 0.19 -0.30 -0.04 1.46 1.27 1bj3B1 LYS 21 HD2 -0.04 0.17 -0.13 -0.04 1.69 1.66 1bj3B1 LYS 21 HD3 -0.08 -0.05 -0.07 -0.04 1.68 1.45 1bj3B1 LYS 21 HE2 -0.11 -0.01 -0.07 -0.04 2.99 2.76 1bj3B1 LYS 21 HE3 -0.63 -0.01 -0.05 -0.04 2.99 2.25 1bj3B1 ASN 22 H 0.02 0.03 0.13 -0.55 8.53 8.16 1bj3B1 ASN 22 HA 0.30 0.76 0.60 -0.75 4.76 5.67 1bj3B1 ASN 22 HB2 0.09 0.08 0.13 -0.04 2.88 3.14 1bj3B1 ASN 22 HB3 0.04 0.05 0.11 -0.04 2.79 2.95 1bj3B1 ASN 22 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.98 1bj3B1 ASN 22 HD22 0.01 0.14 0.04 -0.04 7.74 7.89 1bj3B1 TRP 23 H 0.12 0.40 0.22 -0.55 7.97 8.15 1bj3B1 TRP 23 HA -1.24 0.17 0.43 -0.75 4.62 3.23 1bj3B1 TRP 23 HB2 -1.10 0.13 0.21 -0.04 3.23 2.43 1bj3B1 TRP 23 HB3 -0.50 -0.16 0.09 -0.04 3.23 2.62 1bj3B1 TRP 23 HD1 -2.42 0.04 0.08 -0.04 7.22 4.88 1bj3B1 TRP 23 HE1 -0.44 0.42 0.12 -0.04 10.20 10.26 1bj3B1 TRP 23 HE3 -0.30 -0.07 -0.34 -0.04 7.59 6.84 1bj3B1 TRP 23 HZ2 -0.22 0.03 -0.37 -0.04 7.44 6.84 1bj3B1 TRP 23 HZ3 -0.17 0.01 -0.10 -0.04 7.13 6.84 1bj3B1 TRP 23 HH2 -0.16 0.06 -0.10 -0.04 7.19 6.95 1bj3B1 ALA 24 H 0.09 0.09 -0.05 -0.55 8.40 7.98 1bj3B1 ALA 24 HA 0.01 0.12 0.37 -0.75 4.34 4.09 1bj3B1 ALA 24 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1bj3B1 ASP 25 H -0.11 0.06 -0.30 -0.55 8.40 7.50 1bj3B1 ASP 25 HA -0.10 0.07 0.39 -0.75 4.63 4.23 1bj3B1 ASP 25 HB2 -0.10 -0.01 0.06 -0.04 2.71 2.62 1bj3B1 ASP 25 HB3 -0.08 0.07 -0.01 -0.04 2.70 2.64 1bj3B1 ALA 26 H -0.40 0.64 -0.25 -0.55 8.40 7.84 1bj3B1 ALA 26 HA -0.89 0.01 0.36 -0.75 4.34 3.07 1bj3B1 ALA 26 HB3 -1.04 0.03 -0.00 -0.04 1.41 0.35 1bj3B1 GLU 27 H -0.63 0.33 -0.52 -0.55 8.60 7.24 1bj3B1 GLU 27 HA -0.42 0.03 0.65 -0.75 4.29 3.79 1bj3B1 GLU 27 HB2 -1.40 -0.02 0.03 -0.04 2.09 0.65 1bj3B1 GLU 27 HB3 -0.77 0.12 0.10 -0.04 1.99 1.41 1bj3B1 GLU 27 HG2 -0.30 -0.04 -0.04 -0.04 2.34 1.92 1bj3B1 GLU 27 HG3 -0.17 0.04 -0.28 -0.04 2.34 1.89 1bj3B1 ASN 28 H -0.24 0.32 -0.11 -0.55 8.53 7.96 1bj3B1 ASN 28 HA -0.08 0.03 0.49 -0.75 4.76 4.46 1bj3B1 ASN 28 HB2 -0.07 -0.02 0.12 -0.04 2.88 2.86 1bj3B1 ASN 28 HB3 -0.07 0.17 0.37 -0.04 2.79 3.22 1bj3B1 ASN 28 HD21 -0.03 -0.00 -0.05 -0.04 7.03 6.90 1bj3B1 ASN 28 HD22 -0.04 -0.00 0.02 -0.04 7.74 7.68 1bj3B1 PHE 29 H 0.02 0.71 0.11 -0.55 8.34 8.63 1bj3B1 PHE 29 HA -0.07 -0.01 0.19 -0.75 4.62 3.98 1bj3B1 PHE 29 HB2 -0.13 0.02 0.07 -0.04 3.15 3.07 1bj3B1 PHE 29 HB3 -0.25 0.05 0.00 -0.04 3.06 2.82 1bj3B1 PHE 29 HD2 -0.08 0.01 -0.19 -0.04 7.28 6.98 1bj3B1 PHE 29 HE2 -0.69 0.00 -0.09 -0.04 7.38 6.56 1bj3B1 PHE 29 HZ 0.11 0.00 -0.07 -0.04 7.32 7.32 1bj3B1 CYS 30 H -0.00 0.17 -0.79 -0.55 8.50 7.33 1bj3B1 CYS 30 HA 0.09 0.04 0.18 -0.75 4.58 4.14 1bj3B1 CYS 30 HB2 0.03 0.03 -0.18 -0.04 2.97 2.81 1bj3B1 CYS 30 HB3 0.19 0.00 -0.16 -0.04 2.97 2.96 1bj3B1 THR 31 H -0.07 0.61 -0.16 -0.55 8.28 8.11 1bj3B1 THR 31 HA -0.15 0.16 0.49 -0.75 4.39 4.14 1bj3B1 THR 31 HB -0.14 -0.12 0.14 -0.04 4.32 4.16 1bj3B1 THR 31 HG23 -0.21 0.13 0.15 -0.04 1.22 1.26 1bj3B1 GLN 32 H -0.14 0.33 -0.39 -0.55 8.47 7.72 1bj3B1 GLN 32 HA -0.12 0.08 0.45 -0.75 4.36 4.01 1bj3B1 GLN 32 HB2 -0.23 0.12 -0.00 -0.04 2.15 1.99 1bj3B1 GLN 32 HB3 -0.16 -0.04 0.09 -0.04 2.02 1.87 1bj3B1 GLN 32 HG2 -0.09 -0.03 -0.05 -0.04 2.40 2.20 1bj3B1 GLN 32 HG3 -0.10 -0.03 -0.18 -0.04 2.39 2.05 1bj3B1 GLN 32 HE21 -0.04 -0.05 -0.08 -0.04 6.97 6.77 1bj3B1 GLN 32 HE22 -0.05 -0.00 -0.07 -0.04 7.69 7.53 1bj3B1 GLN 33 H -0.05 0.39 -0.66 -0.55 8.47 7.61 1bj3B1 GLN 33 HA 0.02 0.12 0.72 -0.75 4.36 4.46 1bj3B1 GLN 33 HB2 0.39 0.15 0.00 -0.04 2.15 2.65 1bj3B1 GLN 33 HB3 0.66 -0.08 0.01 -0.04 2.02 2.57 1bj3B1 GLN 33 HG2 -0.31 0.30 -0.13 -0.04 2.40 2.22 1bj3B1 GLN 33 HG3 0.07 -0.10 -0.14 -0.04 2.39 2.18 1bj3B1 GLN 33 HE21 -0.89 -0.07 -0.14 -0.04 6.97 5.83 1bj3B1 GLN 33 HE22 -1.35 0.27 -0.16 -0.04 7.69 6.41 1bj3B1 HIS 34 H -0.07 0.34 -0.19 -0.55 8.41 7.95 1bj3B1 HIS 34 HA -0.29 -0.02 0.23 -0.75 4.63 3.79 1bj3B1 HIS 34 HB2 -0.61 0.24 0.12 -0.04 3.26 2.97 1bj3B1 HIS 34 HB3 -0.83 -0.04 -0.22 -0.04 3.20 2.06 1bj3B1 HIS 34 HD2 -0.55 -0.04 0.05 -0.04 6.97 6.38 1bj3B1 HIS 34 HE1 -0.51 0.05 0.04 -0.04 7.75 7.29 1bj3B1 ALA 35 H -0.94 0.10 0.09 -0.55 8.40 7.10 1bj3B1 ALA 35 HA -0.23 0.01 0.53 -0.75 4.34 3.89 1bj3B1 ALA 35 HB3 -0.35 0.01 0.15 -0.04 1.41 1.18 1bj3B1 GLY 36 H -0.13 0.09 0.33 -0.55 8.43 8.17 1bj3B1 GLY 36 HA2 -0.07 -0.04 0.39 -0.51 4.01 3.79 1bj3B1 GLY 36 HA3 0.01 0.02 0.39 -0.51 4.01 3.92 1bj3B1 GLY 37 H -0.11 0.36 0.12 -0.55 8.43 8.26 1bj3B1 GLY 37 HA2 0.19 0.21 0.64 -0.51 4.01 4.54 1bj3B1 GLY 37 HA3 0.08 0.17 0.32 -0.51 4.01 4.07 1bj3B1 HIS 38 H 0.24 0.50 0.38 -0.55 8.41 8.99 1bj3B1 HIS 38 HA 0.02 0.07 0.48 -0.75 4.63 4.44 1bj3B1 HIS 38 HB2 0.10 0.06 -0.02 -0.04 3.26 3.36 1bj3B1 HIS 38 HB3 0.04 -0.09 0.15 -0.04 3.20 3.26 1bj3B1 HIS 38 HD2 0.07 0.02 -0.13 -0.04 6.97 6.89 1bj3B1 HIS 38 HE1 0.01 -0.08 0.04 -0.04 7.75 7.68 1bj3B1 LEU 39 H 0.05 0.08 0.16 -0.55 8.37 8.11 1bj3B1 LEU 39 HA 0.09 0.15 0.52 -0.75 4.35 4.36 1bj3B1 LEU 39 HB2 -0.24 -0.03 0.09 -0.04 1.64 1.41 1bj3B1 LEU 39 HB3 -0.06 -0.05 -0.28 -0.04 1.64 1.21 1bj3B1 LEU 39 HG -0.16 -0.06 -0.33 -0.04 1.64 1.05 1bj3B1 LEU 39 HD13 -0.09 0.06 -0.10 -0.04 0.93 0.77 1bj3B1 LEU 39 HD23 -1.20 -0.02 -0.13 -0.04 0.89 -0.50 1bj3B1 VAL 40 H 0.15 0.36 0.21 -0.55 8.24 8.41 1bj3B1 VAL 40 HA 0.19 0.11 0.38 -0.75 4.13 4.05 1bj3B1 VAL 40 HB 0.27 0.08 -0.13 -0.04 2.12 2.31 1bj3B1 VAL 40 HG13 0.02 -0.03 0.11 -0.04 0.97 1.03 1bj3B1 VAL 40 HG23 0.12 -0.03 -0.34 -0.04 0.95 0.66 1bj3B1 SER 41 H 0.14 0.27 0.11 -0.55 8.46 8.43 1bj3B1 SER 41 HA -0.09 0.06 0.79 -0.75 4.49 4.50 1bj3B1 SER 41 HB2 0.06 0.02 -0.04 -0.04 3.95 3.95 1bj3B1 SER 41 HB3 0.06 0.10 0.01 -0.04 3.93 4.06 1bj3B1 PHE 42 H -0.06 0.19 -0.00 -0.55 8.34 7.91 1bj3B1 PHE 42 HA 0.06 0.09 0.66 -0.75 4.62 4.68 1bj3B1 PHE 42 HB2 0.19 0.02 0.14 -0.04 3.15 3.46 1bj3B1 PHE 42 HB3 0.16 0.03 0.03 -0.04 3.06 3.23 1bj3B1 PHE 42 HD2 0.01 0.02 -0.20 -0.04 7.28 7.08 1bj3B1 PHE 42 HE2 -0.17 0.02 -0.16 -0.04 7.38 7.03 1bj3B1 PHE 42 HZ -0.47 0.03 -0.14 -0.04 7.32 6.69 1bj3B1 GLN 43 H 0.19 0.26 0.08 -0.55 8.47 8.46 1bj3B1 GLN 43 HA 0.16 0.17 0.60 -0.75 4.36 4.54 1bj3B1 GLN 43 HB2 0.09 0.02 0.07 -0.04 2.15 2.29 1bj3B1 GLN 43 HB3 0.08 -0.01 0.07 -0.04 2.02 2.12 1bj3B1 GLN 43 HG2 0.07 0.02 0.01 -0.04 2.40 2.46 1bj3B1 GLN 43 HG3 0.10 0.02 0.02 -0.04 2.39 2.48 1bj3B1 GLN 43 HE21 0.09 0.02 -0.09 -0.04 6.97 6.95 1bj3B1 GLN 43 HE22 0.09 0.00 -0.06 -0.04 7.69 7.68 1bj3B1 SER 44 H 0.13 0.12 -0.27 -0.55 8.46 7.89 1bj3B1 SER 44 HA 0.06 0.20 0.29 -0.75 4.49 4.29 1bj3B1 SER 44 HB2 0.02 -0.18 0.19 -0.04 3.95 3.93 1bj3B1 SER 44 HB3 0.05 0.35 0.16 -0.04 3.93 4.44 1bj3B1 SER 45 H -0.01 0.24 0.14 -0.55 8.46 8.29 1bj3B1 SER 45 HA -0.08 0.18 0.50 -0.75 4.49 4.33 1bj3B1 SER 45 HB2 -0.05 0.07 -0.04 -0.04 3.95 3.89 1bj3B1 SER 45 HB3 -0.04 0.09 0.09 -0.04 3.93 4.03 1bj3B1 GLU 46 H -0.02 0.11 -0.03 -0.55 8.60 8.11 1bj3B1 GLU 46 HA -0.03 0.15 0.51 -0.75 4.29 4.16 1bj3B1 GLU 46 HB2 0.08 -0.05 0.10 -0.04 2.09 2.18 1bj3B1 GLU 46 HB3 0.16 0.08 0.00 -0.04 1.99 2.20 1bj3B1 GLU 46 HG2 0.05 0.08 0.03 -0.04 2.34 2.46 1bj3B1 GLU 46 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1bj3B1 GLU 47 H -0.07 0.07 -0.22 -0.55 8.60 7.82 1bj3B1 GLU 47 HA -1.03 0.10 0.24 -0.75 4.29 2.85 1bj3B1 GLU 47 HB2 -0.05 0.05 0.03 -0.04 2.09 2.08 1bj3B1 GLU 47 HB3 -0.08 -0.07 0.05 -0.04 1.99 1.85 1bj3B1 GLU 47 HG2 -0.07 0.02 -0.23 -0.04 2.34 2.02 1bj3B1 GLU 47 HG3 -0.19 0.07 -0.03 -0.04 2.34 2.15 1bj3B1 ALA 48 H -0.30 0.28 -0.52 -0.55 8.40 7.31 1bj3B1 ALA 48 HA -1.50 0.02 0.28 -0.75 4.34 2.39 1bj3B1 ALA 48 HB3 -0.55 0.02 0.09 -0.04 1.41 0.92 1bj3B1 ASP 49 H -0.27 0.40 -0.30 -0.55 8.40 7.68 1bj3B1 ASP 49 HA -0.24 0.03 0.57 -0.75 4.63 4.23 1bj3B1 ASP 49 HB2 -0.10 0.05 0.24 -0.04 2.71 2.87 1bj3B1 ASP 49 HB3 -0.10 -0.03 0.03 -0.04 2.70 2.55 1bj3B1 PHE 50 H -0.16 0.65 0.02 -0.55 8.34 8.30 1bj3B1 PHE 50 HA -0.16 0.00 0.30 -0.75 4.62 4.01 1bj3B1 PHE 50 HB2 -0.24 -0.04 0.06 -0.04 3.15 2.89 1bj3B1 PHE 50 HB3 -0.84 0.11 0.12 -0.04 3.06 2.41 1bj3B1 PHE 50 HD2 -0.39 0.01 -0.10 -0.04 7.28 6.76 1bj3B1 PHE 50 HE2 0.06 0.03 -0.15 -0.04 7.38 7.28 1bj3B1 PHE 50 HZ 0.19 -0.03 -0.36 -0.04 7.32 7.08 1bj3B1 VAL 51 H -0.39 0.51 -0.30 -0.55 8.24 7.51 1bj3B1 VAL 51 HA -0.47 0.03 0.27 -0.75 4.13 3.20 1bj3B1 VAL 51 HB -0.41 0.09 -0.01 -0.04 2.12 1.74 1bj3B1 VAL 51 HG13 0.10 -0.02 -0.18 -0.04 0.97 0.82 1bj3B1 VAL 51 HG23 -0.17 0.05 -0.08 -0.04 0.95 0.71 1bj3B1 VAL 52 H -0.41 0.37 -0.46 -0.55 8.24 7.19 1bj3B1 VAL 52 HA -0.32 -0.02 0.38 -0.75 4.13 3.41 1bj3B1 VAL 52 HB -0.28 0.07 0.17 -0.04 2.12 2.03 1bj3B1 VAL 52 HG13 -0.12 -0.04 -0.33 -0.04 0.97 0.44 1bj3B1 VAL 52 HG23 -0.53 -0.01 -0.16 -0.04 0.95 0.21 1bj3B1 LYS 53 H -0.23 0.61 -0.02 -0.55 8.42 8.22 1bj3B1 LYS 53 HA -0.04 0.05 0.38 -0.75 4.32 3.95 1bj3B1 LYS 53 HB2 -0.20 0.09 0.06 -0.04 1.87 1.79 1bj3B1 LYS 53 HB3 -0.06 -0.03 0.04 -0.04 1.79 1.71 1bj3B1 LYS 53 HG2 -0.06 -0.02 0.00 -0.04 1.46 1.34 1bj3B1 LYS 53 HG3 -0.12 0.06 -0.02 -0.04 1.46 1.34 1bj3B1 LYS 53 HD2 -0.05 -0.03 -0.15 -0.04 1.69 1.42 1bj3B1 LYS 53 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1bj3B1 LYS 53 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1bj3B1 LYS 53 HE3 -0.04 -0.03 -0.09 -0.04 2.99 2.78 1bj3B1 LEU 54 H -0.36 0.47 -0.39 -0.55 8.37 7.54 1bj3B1 LEU 54 HA -0.21 0.02 0.40 -0.75 4.35 3.81 1bj3B1 LEU 54 HB2 -0.66 -0.03 -0.00 -0.04 1.64 0.91 1bj3B1 LEU 54 HB3 -0.46 0.12 0.10 -0.04 1.64 1.36 1bj3B1 LEU 54 HG -0.15 -0.01 -0.34 -0.04 1.64 1.10 1bj3B1 LEU 54 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 1bj3B1 LEU 54 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.57 1bj3B1 ALA 55 H -0.17 0.57 -0.03 -0.55 8.40 8.23 1bj3B1 ALA 55 HA -0.15 0.03 0.54 -0.75 4.34 4.01 1bj3B1 ALA 55 HB3 -0.55 -0.01 0.03 -0.04 1.41 0.84 1bj3B1 PHE 56 H 0.09 0.42 -0.37 -0.55 8.34 7.93 1bj3B1 PHE 56 HA 0.05 -0.02 0.23 -0.75 4.62 4.12 1bj3B1 PHE 56 HB2 -0.01 0.18 0.15 -0.04 3.15 3.43 1bj3B1 PHE 56 HB3 -0.05 0.04 0.21 -0.04 3.06 3.22 1bj3B1 PHE 56 HD2 0.03 -0.05 -0.03 -0.04 7.28 7.20 1bj3B1 PHE 56 HE2 0.05 -0.02 0.04 -0.04 7.38 7.40 1bj3B1 PHE 56 HZ 0.03 -0.07 0.01 -0.04 7.32 7.24 1bj3B1 GLN 57 H 0.05 0.55 0.06 -0.55 8.47 8.59 1bj3B1 GLN 57 HA -0.31 -0.01 0.26 -0.75 4.36 3.54 1bj3B1 GLN 57 HB2 -0.08 0.07 0.15 -0.04 2.15 2.24 1bj3B1 GLN 57 HB3 -0.10 -0.02 0.04 -0.04 2.02 1.89 1bj3B1 GLN 57 HG2 0.05 0.08 0.10 -0.04 2.40 2.59 1bj3B1 GLN 57 HG3 -0.01 -0.06 0.04 -0.04 2.39 2.32 1bj3B1 GLN 57 HE21 0.17 -0.02 0.02 -0.04 6.97 7.09 1bj3B1 GLN 57 HE22 0.14 -0.02 0.03 -0.04 7.69 7.80 1bj3B1 THR 58 H -0.16 0.24 -0.66 -0.55 8.28 7.15 1bj3B1 THR 58 HA -0.30 0.05 0.44 -0.75 4.39 3.82 1bj3B1 THR 58 HB -0.26 -0.06 0.20 -0.04 4.32 4.15 1bj3B1 THR 58 HG23 -1.13 -0.00 -0.06 -0.04 1.22 -0.02 1bj3B1 PHE 59 H -0.02 0.24 0.09 -0.55 8.34 8.10 1bj3B1 PHE 59 HA -0.02 0.13 0.62 -0.75 4.62 4.60 1bj3B1 PHE 59 HB2 0.26 -0.01 0.02 -0.04 3.15 3.38 1bj3B1 PHE 59 HB3 0.06 -0.05 0.16 -0.04 3.06 3.19 1bj3B1 PHE 59 HD2 0.10 0.01 0.01 -0.04 7.28 7.35 1bj3B1 PHE 59 HE2 -0.04 0.00 -0.24 -0.04 7.38 7.07 1bj3B1 PHE 59 HZ -0.12 -0.00 -0.14 -0.04 7.32 7.01 1bj3B1 GLY 60 H -0.13 0.51 -0.53 -0.55 8.43 7.73 1bj3B1 GLY 60 HA2 -0.52 0.13 0.31 -0.51 4.01 3.42 1bj3B1 GLY 60 HA3 -0.11 -0.03 0.13 -0.51 4.01 3.48 1bj3B1 HIS 61 H 0.26 0.53 -0.02 -0.55 8.41 8.63 1bj3B1 HIS 61 HA 0.27 -0.09 0.41 -0.75 4.63 4.47 1bj3B1 HIS 61 HB2 0.22 0.25 0.12 -0.04 3.26 3.82 1bj3B1 HIS 61 HB3 0.11 -0.02 -0.13 -0.04 3.20 3.11 1bj3B1 HIS 61 HD2 0.14 0.03 -0.02 -0.04 6.97 7.08 1bj3B1 HIS 61 HE1 0.04 -0.03 -0.06 -0.04 7.75 7.66 1bj3B1 SER 62 H 0.18 0.22 0.22 -0.55 8.46 8.54 1bj3B1 SER 62 HA -0.11 0.12 0.54 -0.75 4.49 4.28 1bj3B1 SER 62 HB2 -0.04 0.23 -0.16 -0.04 3.95 3.94 1bj3B1 SER 62 HB3 -0.24 -0.02 -0.10 -0.04 3.93 3.52 1bj3B1 ILE 63 H -0.33 0.19 0.20 -0.55 8.25 7.75 1bj3B1 ILE 63 HA -0.05 0.18 1.25 -0.75 4.18 4.81 1bj3B1 ILE 63 HB -0.17 0.13 -0.10 -0.04 1.89 1.71 1bj3B1 ILE 63 HG12 -0.30 -0.04 0.15 -0.04 1.49 1.26 1bj3B1 ILE 63 HG13 -0.49 -0.10 0.21 -0.04 1.21 0.78 1bj3B1 ILE 63 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.78 1bj3B1 ILE 63 HD13 -0.60 0.03 -0.02 -0.04 0.88 0.25 1bj3B1 PHE 64 H -0.23 0.58 0.33 -0.55 8.34 8.46 1bj3B1 PHE 64 HA -0.26 0.07 0.39 -0.75 4.62 4.07 1bj3B1 PHE 64 HB2 -1.38 0.02 -0.02 -0.04 3.15 1.73 1bj3B1 PHE 64 HB3 -0.17 -0.08 -0.07 -0.04 3.06 2.69 1bj3B1 PHE 64 HD2 -0.28 -0.01 -0.10 -0.04 7.28 6.85 1bj3B1 PHE 64 HE2 -0.06 0.06 -0.08 -0.04 7.38 7.25 1bj3B1 PHE 64 HZ 0.09 0.07 -0.09 -0.04 7.32 7.35 1bj3B1 TRP 65 H 0.25 0.36 0.21 -0.55 7.97 8.24 1bj3B1 TRP 65 HA 0.13 0.11 0.65 -0.75 4.62 4.76 1bj3B1 TRP 65 HB2 0.04 0.01 0.22 -0.04 3.23 3.46 1bj3B1 TRP 65 HB3 -0.06 -0.02 0.14 -0.04 3.23 3.24 1bj3B1 TRP 65 HD1 -0.27 0.02 -0.01 -0.04 7.22 6.92 1bj3B1 TRP 65 HE1 -0.09 0.22 -0.05 -0.04 10.20 10.24 1bj3B1 TRP 65 HE3 0.24 0.22 0.16 -0.04 7.59 8.17 1bj3B1 TRP 65 HZ2 0.01 0.18 0.01 -0.04 7.44 7.60 1bj3B1 TRP 65 HZ3 0.17 0.15 -0.44 -0.04 7.13 6.96 1bj3B1 TRP 65 HH2 -0.01 0.06 -0.25 -0.04 7.19 6.95 1bj3B1 MET 66 H 0.49 0.41 0.32 -0.55 8.47 9.14 1bj3B1 MET 66 HA 0.05 0.12 0.69 -0.75 4.52 4.63 1bj3B1 MET 66 HB2 0.06 0.03 -0.40 -0.04 2.15 1.80 1bj3B1 MET 66 HB3 0.03 0.06 -0.22 -0.04 2.03 1.85 1bj3B1 MET 66 HG2 -0.34 -0.08 0.05 -0.04 2.63 2.22 1bj3B1 MET 66 HG3 -0.60 0.10 0.07 -0.04 2.56 2.10 1bj3B1 MET 66 HE3 -0.15 -0.00 -0.27 -0.04 2.10 1.64 1bj3B1 GLY 67 H -0.10 0.66 0.13 -0.55 8.43 8.58 1bj3B1 GLY 67 HA2 0.15 0.04 0.28 -0.51 4.01 3.96 1bj3B1 GLY 67 HA3 0.03 0.07 0.16 -0.51 4.01 3.76 1bj3B1 LEU 68 H 0.09 0.20 -0.57 -0.55 8.37 7.54 1bj3B1 LEU 68 HA -0.11 0.20 0.98 -0.75 4.35 4.66 1bj3B1 LEU 68 HB2 -0.19 -0.06 0.06 -0.04 1.64 1.41 1bj3B1 LEU 68 HB3 -0.17 0.02 -0.02 -0.04 1.64 1.42 1bj3B1 LEU 68 HG -0.12 -0.02 -0.26 -0.04 1.64 1.19 1bj3B1 LEU 68 HD13 -0.24 -0.00 -0.05 -0.04 0.93 0.59 1bj3B1 LEU 68 HD23 -0.01 0.03 0.01 -0.04 0.89 0.87 1bj3B1 SER 69 H -0.45 0.33 0.18 -0.55 8.46 7.97 1bj3B1 SER 69 HA -0.87 0.13 0.85 -0.75 4.49 3.85 1bj3B1 SER 69 HB2 -1.33 -0.14 0.10 -0.04 3.95 2.55 1bj3B1 SER 69 HB3 -3.45 0.09 -0.16 -0.04 3.93 0.37 1bj3B1 ASN 70 H -0.51 0.09 0.13 -0.55 8.53 7.69 1bj3B1 ASN 70 HA -0.23 -0.09 0.42 -0.75 4.76 4.11 1bj3B1 ASN 70 HB2 -0.26 -0.00 0.07 -0.04 2.88 2.64 1bj3B1 ASN 70 HB3 -0.26 0.10 -0.19 -0.04 2.79 2.40 1bj3B1 ASN 70 HD21 -0.06 0.04 0.01 -0.04 7.03 6.98 1bj3B1 ASN 70 HD22 -0.11 0.07 0.08 -0.04 7.74 7.74 1bj3B1 VAL 71 H -0.37 0.20 -0.38 -0.55 8.24 7.14 1bj3B1 VAL 71 HA -0.21 0.24 0.60 -0.75 4.13 4.01 1bj3B1 VAL 71 HB -0.57 0.04 -0.08 -0.04 2.12 1.46 1bj3B1 VAL 71 HG13 -0.30 0.01 -0.10 -0.04 0.97 0.54 1bj3B1 VAL 71 HG23 -1.15 0.01 -0.08 -0.04 0.95 -0.31 1bj3B1 TRP 72 H -0.17 0.00 0.01 -0.55 7.97 7.27 1bj3B1 TRP 72 HA 0.02 0.26 0.68 -0.75 4.62 4.82 1bj3B1 TRP 72 HB2 0.15 -0.03 -0.04 -0.04 3.23 3.27 1bj3B1 TRP 72 HB3 0.26 0.06 0.07 -0.04 3.23 3.57 1bj3B1 TRP 72 HD1 -0.01 0.10 -0.16 -0.04 7.22 7.10 1bj3B1 TRP 72 HE1 0.03 0.05 -0.10 -0.04 10.20 10.14 1bj3B1 TRP 72 HE3 -0.16 -0.02 -0.09 -0.04 7.59 7.29 1bj3B1 TRP 72 HZ2 0.05 0.05 -0.11 -0.04 7.44 7.39 1bj3B1 TRP 72 HZ3 -1.06 -0.01 -0.13 -0.04 7.13 5.89 1bj3B1 TRP 72 HH2 -0.06 0.04 -0.11 -0.04 7.19 7.02 1bj3B1 ASN 73 H 0.04 -0.05 -0.38 -0.55 8.53 7.59 1bj3B1 ASN 73 HA 0.03 0.09 0.41 -0.75 4.76 4.54 1bj3B1 ASN 73 HB2 -0.07 0.05 0.03 -0.04 2.88 2.84 1bj3B1 ASN 73 HB3 -0.06 0.09 -0.02 -0.04 2.79 2.75 1bj3B1 ASN 73 HD21 -0.16 0.01 0.15 -0.04 7.03 6.99 1bj3B1 ASN 73 HD22 -0.13 0.04 0.07 -0.04 7.74 7.68 1bj3B1 GLN 74 H 0.05 0.19 -0.37 -0.55 8.47 7.80 1bj3B1 GLN 74 HA 0.08 0.26 0.97 -0.75 4.36 4.92 1bj3B1 GLN 74 HB2 0.00 0.03 0.07 -0.04 2.15 2.21 1bj3B1 GLN 74 HB3 0.02 -0.01 0.21 -0.04 2.02 2.19 1bj3B1 GLN 74 HG2 -0.00 -0.07 -0.11 -0.04 2.40 2.18 1bj3B1 GLN 74 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.34 1bj3B1 GLN 74 HE21 0.04 -0.03 0.03 -0.04 6.97 6.97 1bj3B1 GLN 74 HE22 0.03 0.09 -0.01 -0.04 7.69 7.76 1bj3B1 CYS 75 H 0.17 0.32 -0.48 -0.55 8.50 7.96 1bj3B1 CYS 75 HA -0.10 0.08 0.64 -0.75 4.58 4.45 1bj3B1 CYS 75 HB2 -0.71 0.07 -0.01 -0.04 2.97 2.28 1bj3B1 CYS 75 HB3 -0.54 -0.02 0.06 -0.04 2.97 2.43 1bj3B1 ASN 76 H -0.21 0.11 0.08 -0.55 8.53 7.96 1bj3B1 ASN 76 HA -0.00 0.11 0.63 -0.75 4.76 4.75 1bj3B1 ASN 76 HB2 -0.10 -0.04 0.16 -0.04 2.88 2.87 1bj3B1 ASN 76 HB3 -0.07 -0.00 0.00 -0.04 2.79 2.68 1bj3B1 ASN 76 HD21 -0.00 0.00 -0.00 -0.04 7.03 6.99 1bj3B1 ASN 76 HD22 -0.02 -0.02 0.00 -0.04 7.74 7.66 1bj3B1 TRP 77 H 0.24 0.25 0.13 -0.55 7.97 8.04 1bj3B1 TRP 77 HA -0.03 0.17 0.92 -0.75 4.62 4.93 1bj3B1 TRP 77 HB2 0.08 0.01 0.12 -0.04 3.23 3.39 1bj3B1 TRP 77 HB3 0.00 -0.04 -0.04 -0.04 3.23 3.11 1bj3B1 TRP 77 HD1 0.03 0.17 -0.04 -0.04 7.22 7.34 1bj3B1 TRP 77 HE1 -0.04 0.31 0.05 -0.04 10.20 10.48 1bj3B1 TRP 77 HE3 -0.07 0.01 -0.00 -0.04 7.59 7.49 1bj3B1 TRP 77 HZ2 0.01 -0.07 -0.05 -0.04 7.44 7.28 1bj3B1 TRP 77 HZ3 -0.07 -0.02 -0.02 -0.04 7.13 6.99 1bj3B1 TRP 77 HH2 -0.13 -0.04 -0.04 -0.04 7.19 6.94 1bj3B1 GLN 78 H 0.09 0.35 0.14 -0.55 8.47 8.50 1bj3B1 GLN 78 HA 0.08 0.04 0.42 -0.75 4.36 4.14 1bj3B1 GLN 78 HB2 0.13 0.23 -0.07 -0.04 2.15 2.40 1bj3B1 GLN 78 HB3 0.09 0.01 -0.16 -0.04 2.02 1.92 1bj3B1 GLN 78 HG2 0.03 -0.07 -0.19 -0.04 2.40 2.13 1bj3B1 GLN 78 HG3 0.06 0.06 -0.30 -0.04 2.39 2.17 1bj3B1 GLN 78 HE21 0.04 -0.02 -0.06 -0.04 6.97 6.90 1bj3B1 GLN 78 HE22 0.04 -0.02 -0.10 -0.04 7.69 7.57 1bj3B1 TRP 79 H 0.34 0.47 0.09 -0.55 7.97 8.32 1bj3B1 TRP 79 HA 0.07 0.11 0.58 -0.75 4.62 4.62 1bj3B1 TRP 79 HB2 0.03 -0.06 0.08 -0.04 3.23 3.24 1bj3B1 TRP 79 HB3 0.02 -0.08 0.13 -0.04 3.23 3.26 1bj3B1 TRP 79 HD1 0.05 0.21 -0.20 -0.04 7.22 7.23 1bj3B1 TRP 79 HE1 0.02 -0.01 -0.01 -0.04 10.20 10.15 1bj3B1 TRP 79 HE3 0.00 -0.05 0.04 -0.04 7.59 7.54 1bj3B1 TRP 79 HZ2 -0.07 0.02 -0.07 -0.04 7.44 7.28 1bj3B1 TRP 79 HZ3 -0.04 0.01 -0.01 -0.04 7.13 7.05 1bj3B1 TRP 79 HH2 -0.10 0.00 -0.05 -0.04 7.19 7.00 1bj3B1 SER 80 H 0.30 0.16 0.16 -0.55 8.46 8.54 1bj3B1 SER 80 HA 0.11 0.19 0.52 -0.75 4.49 4.55 1bj3B1 SER 80 HB2 0.07 0.05 0.14 -0.04 3.95 4.17 1bj3B1 SER 80 HB3 0.09 0.05 0.12 -0.04 3.93 4.14 1bj3B1 ASN 81 H 0.20 0.01 -0.31 -0.55 8.53 7.88 1bj3B1 ASN 81 HA 0.06 0.23 0.74 -0.75 4.76 5.03 1bj3B1 ASN 81 HB2 0.02 0.06 0.16 -0.04 2.88 3.08 1bj3B1 ASN 81 HB3 0.03 0.02 0.05 -0.04 2.79 2.84 1bj3B1 ASN 81 HD21 -0.09 0.01 -0.02 -0.04 7.03 6.89 1bj3B1 ASN 81 HD22 -0.02 0.06 0.00 -0.04 7.74 7.74 1bj3B1 ALA 82 H 0.13 0.27 -0.63 -0.55 8.40 7.63 1bj3B1 ALA 82 HA 0.09 0.11 0.21 -0.75 4.34 4.00 1bj3B1 ALA 82 HB3 0.05 0.06 0.09 -0.04 1.41 1.56 1bj3B1 ALA 83 H 0.17 -0.10 -0.42 -0.55 8.40 7.50 1bj3B1 ALA 83 HA 0.11 0.09 0.41 -0.75 4.34 4.20 1bj3B1 ALA 83 HB3 0.13 -0.01 0.01 -0.04 1.41 1.50 1bj3B1 MET 84 H 0.14 0.08 0.16 -0.55 8.47 8.30 1bj3B1 MET 84 HA 0.17 0.16 0.53 -0.75 4.52 4.62 1bj3B1 MET 84 HB2 0.12 0.05 0.16 -0.04 2.15 2.44 1bj3B1 MET 84 HB3 0.10 0.02 0.12 -0.04 2.03 2.24 1bj3B1 MET 84 HG2 0.11 -0.11 0.06 -0.04 2.63 2.65 1bj3B1 MET 84 HG3 0.13 0.07 -0.29 -0.04 2.56 2.42 1bj3B1 MET 84 HE3 0.07 0.01 -0.02 -0.04 2.10 2.12 1bj3B1 LEU 85 H 0.17 0.25 0.22 -0.55 8.37 8.46 1bj3B1 LEU 85 HA 0.27 -0.01 0.53 -0.75 4.35 4.39 1bj3B1 LEU 85 HB2 0.17 0.07 0.03 -0.04 1.64 1.87 1bj3B1 LEU 85 HB3 0.19 0.01 0.20 -0.04 1.64 2.00 1bj3B1 LEU 85 HG 0.20 0.03 -0.14 -0.04 1.64 1.69 1bj3B1 LEU 85 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1bj3B1 LEU 85 HD23 0.32 -0.02 -0.01 -0.04 0.89 1.15 1bj3B1 ARG 86 H 0.28 0.11 0.17 -0.55 8.46 8.47 1bj3B1 ARG 86 HA 0.13 0.17 0.81 -0.75 4.34 4.69 1bj3B1 ARG 86 HB2 0.14 0.04 -0.24 -0.04 1.90 1.80 1bj3B1 ARG 86 HB3 0.15 -0.16 0.12 -0.04 1.80 1.87 1bj3B1 ARG 86 HG2 0.09 0.05 0.02 -0.04 1.67 1.79 1bj3B1 ARG 86 HG3 0.08 -0.02 -0.04 -0.04 1.67 1.65 1bj3B1 ARG 86 HD2 0.09 -0.03 -0.07 -0.04 3.22 3.16 1bj3B1 ARG 86 HD3 0.11 0.03 -0.41 -0.04 3.22 2.92 1bj3B1 TYR 87 H 0.26 0.06 0.17 -0.55 8.29 8.23 1bj3B1 TYR 87 HA 0.04 0.11 0.58 -0.75 4.56 4.53 1bj3B1 TYR 87 HB2 0.01 0.02 0.12 -0.04 3.06 3.17 1bj3B1 TYR 87 HB3 0.04 -0.05 0.10 -0.04 2.98 3.03 1bj3B1 TYR 87 HD2 0.01 -0.03 -0.09 -0.04 7.15 7.01 1bj3B1 TYR 87 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 1bj3B1 LYS 88 H -0.86 0.29 0.21 -0.55 8.42 7.51 1bj3B1 LYS 88 HA -0.48 0.12 0.80 -0.75 4.32 4.01 1bj3B1 LYS 88 HB2 -0.10 0.03 0.02 -0.04 1.87 1.77 1bj3B1 LYS 88 HB3 -0.03 -0.11 -0.02 -0.04 1.79 1.58 1bj3B1 LYS 88 HG2 0.20 0.00 -0.08 -0.04 1.46 1.54 1bj3B1 LYS 88 HG3 0.08 0.17 -0.43 -0.04 1.46 1.23 1bj3B1 LYS 88 HD2 0.62 -0.06 -0.02 -0.04 1.69 2.19 1bj3B1 LYS 88 HD3 0.31 0.05 -0.05 -0.04 1.68 1.94 1bj3B1 LYS 88 HE2 0.09 0.07 -0.04 -0.04 2.99 3.07 1bj3B1 LYS 88 HE3 0.08 -0.04 -0.04 -0.04 2.99 2.95 1bj3B1 ALA 89 H -0.79 0.11 0.08 -0.55 8.40 7.25 1bj3B1 ALA 89 HA -0.20 0.19 0.57 -0.75 4.34 4.15 1bj3B1 ALA 89 HB3 -0.08 0.02 -0.01 -0.04 1.41 1.30 1bj3B1 TRP 90 H -0.35 0.06 0.04 -0.55 7.97 7.17 1bj3B1 TRP 90 HA -0.07 0.02 0.41 -0.75 4.62 4.22 1bj3B1 TRP 90 HB2 -0.06 0.01 -0.12 -0.04 3.23 3.01 1bj3B1 TRP 90 HB3 -0.06 0.08 -0.05 -0.04 3.23 3.16 1bj3B1 TRP 90 HD1 -0.12 0.02 -0.00 -0.04 7.22 7.07 1bj3B1 TRP 90 HE1 -0.17 0.08 0.00 -0.04 10.20 10.07 1bj3B1 TRP 90 HE3 -0.25 -0.04 0.02 -0.04 7.59 7.28 1bj3B1 TRP 90 HZ2 -0.53 0.05 -0.01 -0.04 7.44 6.91 1bj3B1 TRP 90 HZ3 -0.97 -0.00 -0.03 -0.04 7.13 6.09 1bj3B1 TRP 90 HH2 -2.01 0.02 -0.03 -0.04 7.19 5.12 1bj3B1 ALA 91 H 0.21 0.09 0.19 -0.55 8.40 8.34 1bj3B1 ALA 91 HA 0.09 0.15 0.35 -0.75 4.34 4.19 1bj3B1 ALA 91 HB3 0.11 0.00 0.10 -0.04 1.41 1.58 1bj3B1 GLU 92 H 0.24 0.10 -0.09 -0.55 8.60 8.30 1bj3B1 GLU 92 HA 0.04 0.19 0.86 -0.75 4.29 4.62 1bj3B1 GLU 92 HB2 0.20 0.00 -0.10 -0.04 2.09 2.16 1bj3B1 GLU 92 HB3 0.16 -0.04 -0.08 -0.04 1.99 2.00 1bj3B1 GLU 92 HG2 -0.29 -0.06 0.02 -0.04 2.34 1.96 1bj3B1 GLU 92 HG3 -0.11 -0.09 0.11 -0.04 2.34 2.22 1bj3B1 GLU 93 H -0.03 0.16 0.10 -0.55 8.60 8.29 1bj3B1 GLU 93 HA -0.15 0.16 0.52 -0.75 4.29 4.06 1bj3B1 GLU 93 HB2 -0.10 0.03 0.06 -0.04 2.09 2.04 1bj3B1 GLU 93 HB3 -0.04 0.07 0.07 -0.04 1.99 2.05 1bj3B1 GLU 93 HG2 -0.09 -0.09 0.06 -0.04 2.34 2.17 1bj3B1 GLU 93 HG3 -0.06 0.05 0.03 -0.04 2.34 2.32 1bj3B1 SER 94 H -0.14 0.12 0.01 -0.55 8.46 7.90 1bj3B1 SER 94 HA -0.05 0.14 0.53 -0.75 4.49 4.36 1bj3B1 SER 94 HB2 -0.21 -0.10 0.10 -0.04 3.95 3.70 1bj3B1 SER 94 HB3 -0.16 0.25 0.05 -0.04 3.93 4.03 1bj3B1 TYR 95 H -0.02 0.10 0.17 -0.55 8.29 7.99 1bj3B1 TYR 95 HA -0.09 0.17 1.20 -0.75 4.56 5.09 1bj3B1 TYR 95 HB2 -0.48 -0.10 -0.01 -0.04 3.06 2.43 1bj3B1 TYR 95 HB3 -0.43 0.12 -0.18 -0.04 2.98 2.44 1bj3B1 TYR 95 HD2 0.14 -0.03 -0.43 -0.04 7.15 6.78 1bj3B1 TYR 95 HE2 0.18 0.06 -0.15 -0.04 6.85 6.89 1bj3B1 CYS 96 H 0.02 1.05 0.34 -0.55 8.50 9.37 1bj3B1 CYS 96 HA -0.39 0.11 1.04 -0.75 4.58 4.59 1bj3B1 CYS 96 HB2 -0.14 0.02 0.01 -0.04 2.97 2.82 1bj3B1 CYS 96 HB3 -0.73 0.22 0.10 -0.04 2.97 2.51 1bj3B1 VAL 97 H -0.11 0.32 0.17 -0.55 8.24 8.07 1bj3B1 VAL 97 HA 0.14 0.27 0.76 -0.75 4.13 4.55 1bj3B1 VAL 97 HB -0.13 -0.10 0.06 -0.04 2.12 1.91 1bj3B1 VAL 97 HG13 -0.16 0.05 0.01 -0.04 0.97 0.83 1bj3B1 VAL 97 HG23 -0.09 -0.01 -0.03 -0.04 0.95 0.78 1bj3B1 TYR 98 H 0.00 0.51 0.23 -0.55 8.29 8.48 1bj3B1 TYR 98 HA 0.24 0.04 0.45 -0.75 4.56 4.54 1bj3B1 TYR 98 HB2 -0.18 0.28 0.04 -0.04 3.06 3.16 1bj3B1 TYR 98 HB3 0.12 -0.00 -0.31 -0.04 2.98 2.75 1bj3B1 TYR 98 HD2 -0.04 0.15 -0.27 -0.04 7.15 6.95 1bj3B1 TYR 98 HE2 0.00 0.01 -0.32 -0.04 6.85 6.51 1bj3B1 PHE 99 H 0.02 0.53 0.19 -0.55 8.34 8.53 1bj3B1 PHE 99 HA -0.13 0.25 0.96 -0.75 4.62 4.95 1bj3B1 PHE 99 HB2 0.12 0.10 0.06 -0.04 3.15 3.39 1bj3B1 PHE 99 HB3 0.10 -0.08 -0.16 -0.04 3.06 2.89 1bj3B1 PHE 99 HD2 0.12 0.05 -0.28 -0.04 7.28 7.13 1bj3B1 PHE 99 HE2 0.03 -0.01 -0.19 -0.04 7.38 7.17 1bj3B1 PHE 99 HZ -0.36 0.02 -0.14 -0.04 7.32 6.80 1bj3B1 LYS 100 H 0.41 0.35 0.27 -0.55 8.42 8.89 1bj3B1 LYS 100 HA 0.14 0.18 1.15 -0.75 4.32 5.04 1bj3B1 LYS 100 HB2 0.05 0.08 0.03 -0.04 1.87 1.98 1bj3B1 LYS 100 HB3 0.16 0.02 -0.14 -0.04 1.79 1.79 1bj3B1 LYS 100 HG2 0.12 0.03 0.08 -0.04 1.46 1.66 1bj3B1 LYS 100 HG3 0.11 -0.20 0.03 -0.04 1.46 1.35 1bj3B1 LYS 100 HD2 0.00 0.03 -0.07 -0.04 1.69 1.62 1bj3B1 LYS 100 HD3 0.10 0.02 -0.06 -0.04 1.68 1.69 1bj3B1 LYS 100 HE2 0.07 0.00 -0.03 -0.04 2.99 2.99 1bj3B1 LYS 100 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.94 1bj3B1 SER 101 H 0.32 0.42 0.24 -0.55 8.46 8.90 1bj3B1 SER 101 HA 0.32 0.06 0.24 -0.75 4.49 4.36 1bj3B1 SER 101 HB2 0.44 0.12 -0.09 -0.04 3.95 4.37 1bj3B1 SER 101 HB3 0.30 0.00 -0.13 -0.04 3.93 4.06 1bj3B1 THR 102 H 0.12 0.06 -0.58 -0.55 8.28 7.33 1bj3B1 THR 102 HA -0.06 0.23 0.81 -0.75 4.39 4.61 1bj3B1 THR 102 HB 0.08 0.03 0.04 -0.04 4.32 4.42 1bj3B1 THR 102 HG23 0.05 -0.02 -0.03 -0.04 1.22 1.18 1bj3B1 ASN 103 H 0.08 0.46 0.25 -0.55 8.53 8.77 1bj3B1 ASN 103 HA -0.04 0.15 0.48 -0.75 4.76 4.59 1bj3B1 ASN 103 HB2 0.01 -0.09 0.06 -0.04 2.88 2.82 1bj3B1 ASN 103 HB3 -0.01 0.15 0.09 -0.04 2.79 2.98 1bj3B1 ASN 103 HD21 0.04 0.01 -0.09 -0.04 7.03 6.94 1bj3B1 ASN 103 HD22 0.02 0.13 -0.24 -0.04 7.74 7.60 1bj3B1 ASN 104 H -0.04 0.16 0.09 -0.55 8.53 8.19 1bj3B1 ASN 104 HA -0.11 0.18 0.44 -0.75 4.76 4.51 1bj3B1 ASN 104 HB2 -0.06 -0.02 0.10 -0.04 2.88 2.86 1bj3B1 ASN 104 HB3 -0.19 0.04 0.02 -0.04 2.79 2.62 1bj3B1 ASN 104 HD21 -0.09 0.06 0.03 -0.04 7.03 6.99 1bj3B1 ASN 104 HD22 -0.06 -0.01 0.06 -0.04 7.74 7.69 1bj3B1 LYS 105 H 0.11 0.22 -0.57 -0.55 8.42 7.63 1bj3B1 LYS 105 HA 0.21 0.12 0.70 -0.75 4.32 4.59 1bj3B1 LYS 105 HB2 0.10 -0.02 -0.02 -0.04 1.87 1.89 1bj3B1 LYS 105 HB3 0.12 0.10 -0.20 -0.04 1.79 1.77 1bj3B1 LYS 105 HG2 0.04 -0.10 -0.15 -0.04 1.46 1.20 1bj3B1 LYS 105 HG3 0.05 0.03 -0.07 -0.04 1.46 1.42 1bj3B1 LYS 105 HD2 0.04 0.05 -0.03 -0.04 1.69 1.70 1bj3B1 LYS 105 HD3 0.03 0.02 -0.04 -0.04 1.68 1.64 1bj3B1 LYS 105 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 1bj3B1 LYS 105 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1bj3B1 TRP 106 H 0.45 0.13 0.16 -0.55 7.97 8.16 1bj3B1 TRP 106 HA 0.08 0.08 0.38 -0.75 4.62 4.40 1bj3B1 TRP 106 HB2 0.07 -0.03 0.17 -0.04 3.23 3.39 1bj3B1 TRP 106 HB3 0.07 0.04 -0.02 -0.04 3.23 3.28 1bj3B1 TRP 106 HD1 0.12 -0.02 -0.06 -0.04 7.22 7.21 1bj3B1 TRP 106 HE1 0.23 0.00 -0.04 -0.04 10.20 10.36 1bj3B1 TRP 106 HE3 0.06 0.00 -0.04 -0.04 7.59 7.57 1bj3B1 TRP 106 HZ2 0.17 0.05 -0.01 -0.04 7.44 7.61 1bj3B1 TRP 106 HZ3 0.04 0.00 -0.03 -0.04 7.13 7.10 1bj3B1 TRP 106 HH2 0.07 0.03 -0.02 -0.04 7.19 7.23 1bj3B1 ARG 107 H -0.10 0.57 0.43 -0.55 8.46 8.82 1bj3B1 ARG 107 HA 0.08 0.12 0.78 -0.75 4.34 4.57 1bj3B1 ARG 107 HB2 -1.32 0.14 0.05 -0.04 1.90 0.72 1bj3B1 ARG 107 HB3 -0.14 -0.07 0.11 -0.04 1.80 1.66 1bj3B1 ARG 107 HG2 0.01 0.00 -0.17 -0.04 1.67 1.46 1bj3B1 ARG 107 HG3 -0.10 0.14 -0.17 -0.04 1.67 1.51 1bj3B1 ARG 107 HD2 -0.21 -0.01 -0.09 -0.04 3.22 2.87 1bj3B1 ARG 107 HD3 0.06 -0.02 -0.05 -0.04 3.22 3.16 1bj3B1 SER 108 H 0.24 0.26 0.14 -0.55 8.46 8.56 1bj3B1 SER 108 HA 0.27 0.23 0.80 -0.75 4.49 5.02 1bj3B1 SER 108 HB2 0.25 -0.07 -0.16 -0.04 3.95 3.94 1bj3B1 SER 108 HB3 0.17 0.03 -0.21 -0.04 3.93 3.88 1bj3B1 ARG 109 H 0.46 0.98 0.32 -0.55 8.46 9.66 1bj3B1 ARG 109 HA 0.25 0.13 0.83 -0.75 4.34 4.80 1bj3B1 ARG 109 HB2 -0.15 -0.02 -0.17 -0.04 1.90 1.53 1bj3B1 ARG 109 HB3 0.03 0.09 -0.08 -0.04 1.80 1.80 1bj3B1 ARG 109 HG2 -0.31 0.04 -0.05 -0.04 1.67 1.32 1bj3B1 ARG 109 HG3 -0.06 -0.16 0.13 -0.04 1.67 1.55 1bj3B1 ARG 109 HD2 -0.07 0.00 0.02 -0.04 3.22 3.13 1bj3B1 ARG 109 HD3 -0.77 0.00 -0.09 -0.04 3.22 2.32 1bj3B1 ALA 110 H -0.08 0.15 0.14 -0.55 8.40 8.06 1bj3B1 ALA 110 HA -0.80 0.09 0.59 -0.75 4.34 3.47 1bj3B1 ALA 110 HB3 -0.26 0.00 0.11 -0.04 1.41 1.22 1bj3B1 CYS 111 H -0.23 0.53 0.33 -0.55 8.50 8.58 1bj3B1 CYS 111 HA -0.02 0.17 0.46 -0.75 4.58 4.43 1bj3B1 CYS 111 HB2 -0.18 -0.03 0.13 -0.04 2.97 2.85 1bj3B1 CYS 111 HB3 -0.20 -0.04 0.03 -0.04 2.97 2.71 1bj3B1 ARG 112 H -0.05 0.07 -0.01 -0.55 8.46 7.92 1bj3B1 ARG 112 HA 0.05 0.01 0.41 -0.75 4.34 4.06 1bj3B1 ARG 112 HB2 -0.03 -0.05 0.13 -0.04 1.90 1.92 1bj3B1 ARG 112 HB3 0.00 0.08 0.21 -0.04 1.80 2.04 1bj3B1 ARG 112 HG2 -0.00 0.03 0.09 -0.04 1.67 1.74 1bj3B1 ARG 112 HG3 -0.03 -0.10 0.05 -0.04 1.67 1.55 1bj3B1 ARG 112 HD2 -0.03 0.01 0.04 -0.04 3.22 3.20 1bj3B1 ARG 112 HD3 -0.04 -0.05 0.06 -0.04 3.22 3.16 1bj3B1 MET 113 H 0.19 0.29 -0.90 -0.55 8.47 7.50 1bj3B1 MET 113 HA 0.02 0.14 0.75 -0.75 4.52 4.68 1bj3B1 MET 113 HB2 0.02 0.12 0.02 -0.04 2.15 2.27 1bj3B1 MET 113 HB3 -0.10 0.05 0.08 -0.04 2.03 2.03 1bj3B1 MET 113 HG2 -0.06 0.02 0.08 -0.04 2.63 2.63 1bj3B1 MET 113 HG3 -0.02 0.00 -0.03 -0.04 2.56 2.46 1bj3B1 MET 113 HE3 -0.08 0.02 0.03 -0.04 2.10 2.04 1bj3B1 MET 114 H -0.10 0.16 0.13 -0.55 8.47 8.11 1bj3B1 MET 114 HA 0.02 0.36 0.84 -0.75 4.52 4.98 1bj3B1 MET 114 HB2 -0.09 -0.03 -0.06 -0.04 2.15 1.93 1bj3B1 MET 114 HB3 -0.09 -0.02 -0.27 -0.04 2.03 1.61 1bj3B1 MET 114 HG2 0.02 -0.10 -0.48 -0.04 2.63 2.03 1bj3B1 MET 114 HG3 0.00 -0.05 -0.47 -0.04 2.56 1.99 1bj3B1 MET 114 HE3 -0.06 -0.01 -0.07 -0.04 2.10 1.91 1bj3B1 ALA 115 H -0.28 0.48 0.30 -0.55 8.40 8.36 1bj3B1 ALA 115 HA -0.44 0.03 0.58 -0.75 4.34 3.75 1bj3B1 ALA 115 HB3 -0.99 0.09 -0.10 -0.04 1.41 0.37 1bj3B1 GLN 116 H -0.60 0.44 0.29 -0.55 8.47 8.05 1bj3B1 GLN 116 HA -0.32 0.04 0.34 -0.75 4.36 3.67 1bj3B1 GLN 116 HB2 -1.70 -0.01 -0.06 -0.04 2.15 0.33 1bj3B1 GLN 116 HB3 -0.87 0.18 0.20 -0.04 2.02 1.48 1bj3B1 GLN 116 HG2 -0.55 -0.05 -0.08 -0.04 2.40 1.68 1bj3B1 GLN 116 HG3 -0.65 -0.06 0.05 -0.04 2.39 1.70 1bj3B1 GLN 116 HE21 -1.24 -0.04 0.02 -0.04 6.97 5.67 1bj3B1 GLN 116 HE22 -0.88 0.36 0.25 -0.04 7.69 7.37 1bj3B1 PHE 117 H -0.24 0.36 0.21 -0.55 8.34 8.12 1bj3B1 PHE 117 HA 0.22 -0.06 0.47 -0.75 4.62 4.51 1bj3B1 PHE 117 HB2 0.14 0.03 0.02 -0.04 3.15 3.30 1bj3B1 PHE 117 HB3 0.23 0.16 0.16 -0.04 3.06 3.57 1bj3B1 PHE 117 HD2 -0.04 0.10 -0.37 -0.04 7.28 6.93 1bj3B1 PHE 117 HE2 -0.39 0.23 -0.03 -0.04 7.38 7.15 1bj3B1 PHE 117 HZ -1.07 -0.00 -0.04 -0.04 7.32 6.16 1bj3B1 VAL 118 H 0.43 0.26 0.15 -0.55 8.24 8.53 1bj3B1 VAL 118 HA 0.34 0.24 1.12 -0.75 4.13 5.07 1bj3B1 VAL 118 HB 0.35 -0.06 0.09 -0.04 2.12 2.46 1bj3B1 VAL 118 HG13 0.27 0.04 -0.21 -0.04 0.97 1.02 1bj3B1 VAL 118 HG23 0.27 -0.01 -0.15 -0.04 0.95 1.03 1bj3B1 CYS 119 H 0.41 0.69 0.36 -0.55 8.50 9.41 1bj3B1 CYS 119 HA 0.35 0.16 0.98 -0.75 4.58 5.31 1bj3B1 CYS 119 HB2 0.55 0.01 0.05 -0.04 2.97 3.54 1bj3B1 CYS 119 HB3 0.55 0.08 0.10 -0.04 2.97 3.66 1bj3B1 GLU 120 H 0.39 0.65 0.33 -0.55 8.60 9.42 1bj3B1 GLU 120 HA 0.48 0.41 0.71 -0.75 4.29 5.13 1bj3B1 GLU 120 HB2 -0.25 0.04 0.07 -0.04 2.09 1.91 1bj3B1 GLU 120 HB3 0.33 -0.08 -0.28 -0.04 1.99 1.92 1bj3B1 GLU 120 HG2 0.27 -0.14 -0.15 -0.04 2.34 2.28 1bj3B1 GLU 120 HG3 0.22 0.08 -0.27 -0.04 2.34 2.33 1bj3B1 PHE 121 H -0.42 0.40 0.36 -0.55 8.34 8.13 1bj3B1 PHE 121 HA 0.01 0.17 0.48 -0.75 4.62 4.53 1bj3B1 PHE 121 HB2 -0.09 0.06 0.09 -0.04 3.15 3.16 1bj3B1 PHE 121 HB3 -0.08 0.03 -0.27 -0.04 3.06 2.70 1bj3B1 PHE 121 HD2 -0.50 0.19 -0.17 -0.04 7.28 6.76 1bj3B1 PHE 121 HE2 -1.61 -0.02 -0.17 -0.04 7.38 5.55 1bj3B1 PHE 121 HZ -0.95 -0.05 -0.07 -0.04 7.32 6.21 1bj3B1 GLN 122 H 0.06 0.20 0.19 -0.55 8.47 8.38 1bj3B1 GLN 122 HA -0.64 0.13 1.19 -0.75 4.36 4.28 1bj3B1 GLN 122 HB2 -0.48 0.12 0.26 -0.04 2.15 2.00 1bj3B1 GLN 122 HB3 -0.96 -0.04 0.08 -0.04 2.02 1.05 1bj3B1 GLN 122 HG2 -0.05 -0.03 0.11 -0.04 2.40 2.40 1bj3B1 GLN 122 HG3 -0.06 0.05 -0.03 -0.04 2.39 2.32 1bj3B1 GLN 122 HE21 0.02 -0.04 0.01 -0.04 6.97 6.93 1bj3B1 GLN 122 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 1bj3B1 ALA 123 H -0.23 0.51 0.08 -0.55 8.40 8.21 1bj3B1 ALA 123 HA -0.06 0.08 0.13 -0.75 4.34 3.74 1bj3B1 ALA 123 HB3 -0.02 0.01 -0.09 -0.04 1.41 1.27