============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 6 1.000 44.934 -22.077 49.106 -99.200 -91.000 HIS 23 0.900 75.708 -36.761 40.097 -99.200 -91.000 PHE 25 1.000 68.442 -33.721 43.947 -99.200 -91.000 TYR 37 0.840 48.322 -9.046 52.934 -99.200 -91.000 PHE 44 1.000 61.961 -24.782 49.437 -99.200 -91.000 TRP 55 1.040 70.323 -24.609 47.746 -99.200 -91.000 TRP6 55 1.020 68.570 -26.046 48.423 -99.200 -91.000 PHE 66 1.000 49.895 -21.266 49.747 -99.200 -91.000 TYR 69 0.840 44.657 -16.336 39.923 -99.200 -91.000 HIS 72 0.900 40.882 -7.658 37.489 -99.200 -91.000 HIS 76 0.900 39.428 -15.426 34.237 -99.200 -91.000 PHE 78 1.000 43.525 -26.278 37.678 -99.200 -91.000 PHE 79 1.000 47.716 -22.283 39.452 -99.200 -91.000 TYR 87 0.840 47.638 -27.668 41.666 -99.200 -91.000 PHE 95 1.000 67.799 -26.360 33.717 -99.200 -91.000 TYR 101 0.840 66.626 -29.728 36.936 -99.200 -91.000 PHE 109 1.000 44.871 -26.689 52.039 -99.200 -91.000 PHE 125 1.000 70.655 -31.528 33.701 -99.200 -91.000 HIS 134 0.900 77.066 -27.243 42.091 -99.200 -91.000 TYR 138 0.840 71.373 -18.563 47.406 -99.200 -91.000 TYR 140 0.840 64.156 -17.894 40.207 -99.200 -91.000 HIS 143 0.900 62.001 -15.388 35.810 -99.200 -91.000 TYR 146 0.840 53.155 -14.498 29.277 -99.200 -91.000 PHE 160 1.000 57.361 -20.829 34.005 -99.200 -91.000 HIS 164 0.900 67.745 -20.706 36.493 -99.200 -91.000 HIS 176 0.900 61.055 -23.337 34.008 -99.200 -91.000 TYR 177 0.840 54.425 -28.943 28.235 -99.200 -91.000 HIS 194 0.900 45.281 -16.464 34.310 -99.200 -91.000 TYR 195 0.840 51.000 -11.229 33.053 -99.200 -91.000 HIS 212 0.900 70.632 -22.577 54.728 -99.200 -91.000 PHE 218 1.000 56.086 -10.179 48.504 -99.200 -91.000 HIS 226 0.900 35.430 -6.011 35.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3qB1 LYS 3 HA -0.02 0.02 0.27 -0.75 4.32 3.83 2b3qB1 LYS 3 HB2 -0.02 0.04 0.09 -0.04 1.87 1.95 2b3qB1 LYS 3 HB3 -0.01 -0.25 0.03 -0.04 1.79 1.52 2b3qB1 LYS 3 HG2 -0.02 0.07 0.06 -0.04 1.46 1.53 2b3qB1 LYS 3 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 2b3qB1 LYS 3 HD2 -0.03 0.07 -0.00 -0.04 1.69 1.69 2b3qB1 LYS 3 HD3 -0.02 -0.09 -0.01 -0.04 1.68 1.52 2b3qB1 LYS 3 HE2 -0.02 -0.15 0.08 -0.04 2.99 2.87 2b3qB1 LYS 3 HE3 -0.04 0.13 0.07 -0.04 2.99 3.11 2b3qB1 GLY 4 H -0.01 0.27 0.13 -0.55 8.43 8.27 2b3qB1 GLY 4 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 2b3qB1 GLY 4 HA3 0.06 0.40 0.36 -0.51 4.01 4.32 2b3qB1 GLU 5 H 0.02 0.02 -0.55 -0.55 8.60 7.54 2b3qB1 GLU 5 HA 0.09 0.08 0.30 -0.75 4.29 4.00 2b3qB1 GLU 5 HB2 -0.01 -0.00 0.01 -0.04 2.09 2.05 2b3qB1 GLU 5 HB3 0.01 -0.00 -0.03 -0.04 1.99 1.94 2b3qB1 GLU 5 HG2 0.02 0.00 -0.08 -0.04 2.34 2.24 2b3qB1 GLU 5 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.28 2b3qB1 GLU 6 H 0.02 0.30 -0.15 -0.55 8.60 8.22 2b3qB1 GLU 6 HA 0.03 -0.01 0.36 -0.75 4.29 3.93 2b3qB1 GLU 6 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.08 2b3qB1 GLU 6 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.04 2b3qB1 GLU 6 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.24 2b3qB1 GLU 6 HG3 -0.05 0.23 -0.02 -0.04 2.34 2.46 2b3qB1 LEU 7 H 0.00 0.32 -0.59 -0.55 8.37 7.55 2b3qB1 LEU 7 HA -0.20 0.01 0.38 -0.75 4.35 3.78 2b3qB1 LEU 7 HB2 -0.20 0.30 0.08 -0.04 1.64 1.78 2b3qB1 LEU 7 HB3 -0.75 -0.06 0.07 -0.04 1.64 0.87 2b3qB1 LEU 7 HG -0.17 0.07 -0.01 -0.04 1.64 1.48 2b3qB1 LEU 7 HD13 -0.43 -0.01 -0.05 -0.04 0.93 0.40 2b3qB1 LEU 7 HD23 -0.39 -0.02 -0.02 -0.04 0.89 0.43 2b3qB1 PHE 8 H 0.22 0.48 -0.45 -0.55 8.34 8.03 2b3qB1 PHE 8 HA 0.13 0.22 0.95 -0.75 4.62 5.18 2b3qB1 PHE 8 HB2 0.02 0.11 0.06 -0.04 3.15 3.30 2b3qB1 PHE 8 HB3 0.07 -0.13 0.14 -0.04 3.06 3.10 2b3qB1 PHE 8 HD2 -0.11 0.08 -0.03 -0.04 7.28 7.18 2b3qB1 PHE 8 HE2 -0.67 -0.04 -0.12 -0.04 7.38 6.51 2b3qB1 PHE 8 HZ -0.16 -0.06 -0.16 -0.04 7.32 6.90 2b3qB1 THR 9 H 0.10 0.34 -0.07 -0.55 8.28 8.10 2b3qB1 THR 9 HA 0.12 0.03 0.40 -0.75 4.39 4.18 2b3qB1 THR 9 HB 0.05 -0.05 0.08 -0.04 4.32 4.36 2b3qB1 THR 9 HG23 0.05 0.00 0.05 -0.04 1.22 1.28 2b3qB1 GLY 10 H 0.09 0.10 -0.35 -0.55 8.43 7.72 2b3qB1 GLY 10 HA2 0.10 0.14 0.79 -0.51 4.01 4.53 2b3qB1 GLY 10 HA3 0.07 -0.00 0.31 -0.51 4.01 3.87 2b3qB1 VAL 11 H 0.07 0.09 0.16 -0.55 8.24 8.00 2b3qB1 VAL 11 HA 0.10 0.23 0.78 -0.75 4.13 4.49 2b3qB1 VAL 11 HB 0.03 -0.03 0.15 -0.04 2.12 2.23 2b3qB1 VAL 11 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.77 2b3qB1 VAL 11 HG23 0.05 -0.01 -0.01 -0.04 0.95 0.94 2b3qB1 VAL 12 H 0.12 0.70 0.42 -0.55 8.24 8.93 2b3qB1 VAL 12 HA 0.10 0.25 1.09 -0.75 4.13 4.82 2b3qB1 VAL 12 HB 0.54 -0.08 0.19 -0.04 2.12 2.73 2b3qB1 VAL 12 HG13 0.19 0.05 -0.05 -0.04 0.97 1.11 2b3qB1 VAL 12 HG23 0.11 0.04 -0.12 -0.04 0.95 0.94 2b3qB1 PRO 13 HA -0.04 0.16 0.71 -0.51 4.44 4.76 2b3qB1 PRO 13 HB2 0.00 -0.05 0.05 -0.04 2.28 2.24 2b3qB1 PRO 13 HB3 -0.01 0.02 0.16 -0.04 2.02 2.14 2b3qB1 PRO 13 HG2 0.02 -0.01 0.06 -0.04 2.03 2.07 2b3qB1 PRO 13 HG3 0.01 0.00 0.11 -0.04 2.03 2.11 2b3qB1 PRO 13 HD2 0.08 0.37 0.37 -0.04 3.68 4.46 2b3qB1 PRO 13 HD3 0.05 0.22 0.38 -0.04 3.65 4.27 2b3qB1 ILE 14 H -0.08 0.71 0.37 -0.55 8.25 8.70 2b3qB1 ILE 14 HA -0.02 0.33 1.07 -0.75 4.18 4.80 2b3qB1 ILE 14 HB -0.15 -0.14 -0.24 -0.04 1.89 1.33 2b3qB1 ILE 14 HG12 -0.10 0.06 -0.17 -0.04 1.49 1.23 2b3qB1 ILE 14 HG13 -0.24 0.07 -0.27 -0.04 1.21 0.73 2b3qB1 ILE 14 HG23 -0.02 0.02 -0.25 -0.04 0.93 0.64 2b3qB1 ILE 14 HD13 -0.59 -0.01 -0.31 -0.04 0.88 -0.07 2b3qB1 LEU 15 H -0.02 0.67 0.31 -0.55 8.37 8.78 2b3qB1 LEU 15 HA -0.03 0.23 0.99 -0.75 4.35 4.79 2b3qB1 LEU 15 HB2 -0.02 -0.03 -0.19 -0.04 1.64 1.37 2b3qB1 LEU 15 HB3 -0.00 -0.07 0.00 -0.04 1.64 1.53 2b3qB1 LEU 15 HG 0.00 0.01 0.04 -0.04 1.64 1.66 2b3qB1 LEU 15 HD13 -0.03 0.03 0.17 -0.04 0.93 1.06 2b3qB1 LEU 15 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 2b3qB1 VAL 16 H 0.03 0.69 0.31 -0.55 8.24 8.72 2b3qB1 VAL 16 HA 0.08 0.29 1.16 -0.75 4.13 4.91 2b3qB1 VAL 16 HB 0.33 -0.15 0.04 -0.04 2.12 2.29 2b3qB1 VAL 16 HG13 0.22 0.03 -0.11 -0.04 0.97 1.06 2b3qB1 VAL 16 HG23 0.18 0.03 -0.29 -0.04 0.95 0.82 2b3qB1 GLU 17 H 0.07 0.66 0.36 -0.55 8.60 9.14 2b3qB1 GLU 17 HA 0.08 0.22 1.07 -0.75 4.29 4.90 2b3qB1 GLU 17 HB2 0.03 -0.04 0.16 -0.04 2.09 2.21 2b3qB1 GLU 17 HB3 0.03 0.00 0.06 -0.04 1.99 2.04 2b3qB1 GLU 17 HG2 0.04 -0.02 -0.29 -0.04 2.34 2.03 2b3qB1 GLU 17 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 2b3qB1 LEU 18 H 0.06 0.66 0.35 -0.55 8.37 8.90 2b3qB1 LEU 18 HA -0.01 0.37 1.18 -0.75 4.35 5.13 2b3qB1 LEU 18 HB2 0.04 0.03 -0.16 -0.04 1.64 1.51 2b3qB1 LEU 18 HB3 0.05 -0.08 0.06 -0.04 1.64 1.63 2b3qB1 LEU 18 HG -0.07 0.07 -0.23 -0.04 1.64 1.38 2b3qB1 LEU 18 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 2b3qB1 LEU 18 HD23 -0.15 -0.02 -0.56 -0.04 0.89 0.11 2b3qB1 ASP 19 H -0.08 0.64 0.39 -0.55 8.40 8.80 2b3qB1 ASP 19 HA -0.20 0.17 1.10 -0.75 4.63 4.94 2b3qB1 ASP 19 HB2 -0.08 0.02 0.29 -0.04 2.71 2.89 2b3qB1 ASP 19 HB3 -0.12 0.01 0.11 -0.04 2.70 2.66 2b3qB1 GLY 20 H -0.73 0.96 0.46 -0.55 8.43 8.57 2b3qB1 GLY 20 HA2 -0.37 0.43 1.11 -0.51 4.01 4.67 2b3qB1 GLY 20 HA3 -1.16 -0.08 0.22 -0.51 4.01 2.48 2b3qB1 ASP 21 H -0.12 0.30 0.11 -0.55 8.40 8.14 2b3qB1 ASP 21 HA 0.10 0.42 0.57 -0.75 4.63 4.96 2b3qB1 ASP 21 HB2 -0.04 0.08 -0.15 -0.04 2.71 2.57 2b3qB1 ASP 21 HB3 -0.02 0.01 0.11 -0.04 2.70 2.76 2b3qB1 VAL 22 H 0.25 0.68 0.07 -0.55 8.24 8.69 2b3qB1 VAL 22 HA 0.13 0.14 1.10 -0.75 4.13 4.74 2b3qB1 VAL 22 HB -0.13 0.10 0.04 -0.04 2.12 2.09 2b3qB1 VAL 22 HG13 -0.31 -0.02 -0.25 -0.04 0.97 0.35 2b3qB1 VAL 22 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.65 2b3qB1 ASN 23 H 0.18 0.72 0.25 -0.55 8.53 9.14 2b3qB1 ASN 23 HA 0.16 -0.01 0.39 -0.75 4.76 4.54 2b3qB1 ASN 23 HB2 0.09 0.22 -0.23 -0.04 2.88 2.92 2b3qB1 ASN 23 HB3 0.21 0.04 0.28 -0.04 2.79 3.28 2b3qB1 ASN 23 HD21 0.18 -0.05 0.11 -0.04 7.03 7.23 2b3qB1 ASN 23 HD22 0.12 0.10 0.03 -0.04 7.74 7.95 2b3qB1 GLY 24 H 0.12 0.11 -0.40 -0.55 8.43 7.72 2b3qB1 GLY 24 HA2 0.05 0.00 0.24 -0.51 4.01 3.79 2b3qB1 GLY 24 HA3 0.02 0.15 0.53 -0.51 4.01 4.21 2b3qB1 HIS 25 H 0.43 0.45 -0.71 -0.55 8.41 8.03 2b3qB1 HIS 25 HA 0.04 0.05 0.46 -0.75 4.63 4.42 2b3qB1 HIS 25 HB2 -0.00 -0.04 0.17 -0.04 3.26 3.36 2b3qB1 HIS 25 HB3 -0.00 0.04 0.02 -0.04 3.20 3.22 2b3qB1 HIS 25 HD2 -0.03 0.01 0.03 -0.04 6.97 6.93 2b3qB1 HIS 25 HE1 0.00 -0.05 0.09 -0.04 7.75 7.74 2b3qB1 LYS 26 H 0.07 0.16 0.32 -0.55 8.42 8.42 2b3qB1 LYS 26 HA 0.07 0.28 1.00 -0.75 4.32 4.91 2b3qB1 LYS 26 HB2 0.02 -0.04 0.18 -0.04 1.87 1.99 2b3qB1 LYS 26 HB3 -0.02 0.01 0.10 -0.04 1.79 1.84 2b3qB1 LYS 26 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2b3qB1 LYS 26 HG3 0.02 0.19 0.08 -0.04 1.46 1.71 2b3qB1 LYS 26 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 2b3qB1 LYS 26 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 2b3qB1 LYS 26 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 2b3qB1 LYS 26 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2b3qB1 PHE 27 H -0.32 0.78 0.47 -0.55 8.34 8.72 2b3qB1 PHE 27 HA -0.02 0.12 0.60 -0.75 4.62 4.57 2b3qB1 PHE 27 HB2 -0.07 -0.04 0.03 -0.04 3.15 3.03 2b3qB1 PHE 27 HB3 -0.05 0.17 -0.20 -0.04 3.06 2.94 2b3qB1 PHE 27 HD2 -0.09 0.09 -0.36 -0.04 7.28 6.88 2b3qB1 PHE 27 HE2 -0.16 -0.06 -0.27 -0.04 7.38 6.84 2b3qB1 PHE 27 HZ -0.27 -0.04 -0.24 -0.04 7.32 6.73 2b3qB1 SER 28 H 0.12 0.23 0.19 -0.55 8.46 8.45 2b3qB1 SER 28 HA -0.12 0.36 1.14 -0.75 4.49 5.12 2b3qB1 SER 28 HB2 0.03 -0.07 0.06 -0.04 3.95 3.93 2b3qB1 SER 28 HB3 0.01 0.06 0.04 -0.04 3.93 4.00 2b3qB1 VAL 29 H 0.06 0.58 0.40 -0.55 8.24 8.73 2b3qB1 VAL 29 HA 0.23 0.22 1.26 -0.75 4.13 5.09 2b3qB1 VAL 29 HB 0.46 0.00 -0.08 -0.04 2.12 2.46 2b3qB1 VAL 29 HG13 0.18 0.00 -0.22 -0.04 0.97 0.89 2b3qB1 VAL 29 HG23 0.22 -0.01 -0.24 -0.04 0.95 0.88 2b3qB1 SER 30 H 0.25 0.74 0.50 -0.55 8.46 9.40 2b3qB1 SER 30 HA 0.14 0.29 1.13 -0.75 4.49 5.30 2b3qB1 SER 30 HB2 0.10 -0.05 0.17 -0.04 3.95 4.13 2b3qB1 SER 30 HB3 0.07 0.05 0.10 -0.04 3.93 4.11 2b3qB1 GLY 31 H 0.11 0.75 0.47 -0.55 8.43 9.21 2b3qB1 GLY 31 HA2 -0.15 0.42 1.19 -0.51 4.01 4.95 2b3qB1 GLY 31 HA3 -0.23 -0.03 0.33 -0.51 4.01 3.57 2b3qB1 GLU 32 H -0.30 0.45 0.42 -0.55 8.60 8.62 2b3qB1 GLU 32 HA -0.11 0.32 0.74 -0.75 4.29 4.49 2b3qB1 GLU 32 HB2 -0.08 0.02 0.23 -0.04 2.09 2.22 2b3qB1 GLU 32 HB3 -0.06 0.05 0.11 -0.04 1.99 2.05 2b3qB1 GLU 32 HG2 -0.06 -0.01 -0.02 -0.04 2.34 2.21 2b3qB1 GLU 32 HG3 -0.10 -0.01 0.01 -0.04 2.34 2.20 2b3qB1 GLY 33 H -0.11 0.50 0.41 -0.55 8.43 8.69 2b3qB1 GLY 33 HA2 -0.13 -0.04 0.41 -0.51 4.01 3.74 2b3qB1 GLY 33 HA3 -0.18 0.40 0.90 -0.51 4.01 4.63 2b3qB1 GLU 34 H -0.17 0.50 0.42 -0.55 8.60 8.80 2b3qB1 GLU 34 HA -0.15 0.23 0.86 -0.75 4.29 4.47 2b3qB1 GLU 34 HB2 -0.07 0.01 -0.08 -0.04 2.09 1.91 2b3qB1 GLU 34 HB3 -0.07 0.02 -0.18 -0.04 1.99 1.71 2b3qB1 GLU 34 HG2 -0.10 -0.05 0.01 -0.04 2.34 2.15 2b3qB1 GLU 34 HG3 -0.10 0.01 -0.20 -0.04 2.34 2.01 2b3qB1 GLY 35 H -0.22 0.64 0.39 -0.55 8.43 8.68 2b3qB1 GLY 35 HA2 -0.40 0.24 1.12 -0.51 4.01 4.47 2b3qB1 GLY 35 HA3 -1.32 0.04 0.35 -0.51 4.01 2.57 2b3qB1 ASP 36 H -0.01 0.76 0.23 -0.55 8.40 8.84 2b3qB1 ASP 36 HA 0.21 0.31 0.87 -0.75 4.63 5.26 2b3qB1 ASP 36 HB2 0.04 -0.00 -0.11 -0.04 2.71 2.61 2b3qB1 ASP 36 HB3 0.13 -0.05 0.21 -0.04 2.70 2.95 2b3qB1 ALA 37 H 0.47 0.32 0.04 -0.55 8.40 8.68 2b3qB1 ALA 37 HA 0.24 0.23 0.33 -0.75 4.34 4.38 2b3qB1 ALA 37 HB3 0.20 0.08 0.05 -0.04 1.41 1.70 2b3qB1 THR 38 H 0.19 0.20 -0.33 -0.55 8.28 7.80 2b3qB1 THR 38 HA 0.00 0.04 0.38 -0.75 4.39 4.06 2b3qB1 THR 38 HB 0.11 -0.05 0.03 -0.04 4.32 4.37 2b3qB1 THR 38 HG23 -0.37 -0.02 -0.06 -0.04 1.22 0.73 2b3qB1 TYR 39 H 0.30 0.41 -0.17 -0.55 8.29 8.28 2b3qB1 TYR 39 HA 0.09 0.14 0.82 -0.75 4.56 4.86 2b3qB1 TYR 39 HB2 0.13 0.03 0.03 -0.04 3.06 3.21 2b3qB1 TYR 39 HB3 0.16 -0.03 0.09 -0.04 2.98 3.16 2b3qB1 TYR 39 HD2 0.07 0.01 -0.02 -0.04 7.15 7.17 2b3qB1 TYR 39 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.81 2b3qB1 GLY 40 H 0.19 0.12 -0.27 -0.55 8.43 7.92 2b3qB1 GLY 40 HA2 0.15 0.31 0.34 -0.51 4.01 4.31 2b3qB1 GLY 40 HA3 0.15 0.05 0.54 -0.51 4.01 4.24 2b3qB1 LYS 41 H 0.13 0.22 -0.07 -0.55 8.42 8.15 2b3qB1 LYS 41 HA -0.16 0.39 1.29 -0.75 4.32 5.08 2b3qB1 LYS 41 HB2 -0.81 0.08 0.14 -0.04 1.87 1.24 2b3qB1 LYS 41 HB3 -0.02 0.03 -0.22 -0.04 1.79 1.55 2b3qB1 LYS 41 HG2 0.06 -0.04 -0.02 -0.04 1.46 1.42 2b3qB1 LYS 41 HG3 -0.14 -0.04 -0.32 -0.04 1.46 0.93 2b3qB1 LYS 41 HD2 0.17 0.02 -0.08 -0.04 1.69 1.76 2b3qB1 LYS 41 HD3 -0.05 -0.05 -0.08 -0.04 1.68 1.45 2b3qB1 LYS 41 HE2 -0.19 -0.01 -0.14 -0.04 2.99 2.61 2b3qB1 LYS 41 HE3 -0.48 0.06 -0.06 -0.04 2.99 2.46 2b3qB1 LEU 42 H -0.30 0.53 0.37 -0.55 8.37 8.42 2b3qB1 LEU 42 HA -0.25 0.24 1.04 -0.75 4.35 4.63 2b3qB1 LEU 42 HB2 -0.14 -0.08 -0.06 -0.04 1.64 1.32 2b3qB1 LEU 42 HB3 -0.17 0.02 -0.12 -0.04 1.64 1.33 2b3qB1 LEU 42 HG -0.09 -0.04 -0.40 -0.04 1.64 1.06 2b3qB1 LEU 42 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.66 2b3qB1 LEU 42 HD23 -0.53 0.03 -0.07 -0.04 0.89 0.28 2b3qB1 THR 43 H -0.21 0.53 0.27 -0.55 8.28 8.32 2b3qB1 THR 43 HA -0.15 0.24 0.92 -0.75 4.39 4.65 2b3qB1 THR 43 HB -0.14 -0.03 0.22 -0.04 4.32 4.33 2b3qB1 THR 43 HG23 -0.11 -0.01 -0.06 -0.04 1.22 1.00 2b3qB1 LEU 44 H -0.15 0.66 0.33 -0.55 8.37 8.67 2b3qB1 LEU 44 HA -0.28 0.29 1.04 -0.75 4.35 4.64 2b3qB1 LEU 44 HB2 -0.20 -0.02 -0.08 -0.04 1.64 1.29 2b3qB1 LEU 44 HB3 -0.86 0.00 -0.14 -0.04 1.64 0.60 2b3qB1 LEU 44 HG -0.19 -0.19 -0.78 -0.04 1.64 0.45 2b3qB1 LEU 44 HD13 0.01 0.02 -0.24 -0.04 0.93 0.67 2b3qB1 LEU 44 HD23 -0.23 0.02 -0.30 -0.04 0.89 0.33 2b3qB1 LYS 45 H -0.38 0.59 0.39 -0.55 8.42 8.46 2b3qB1 LYS 45 HA -0.17 0.18 1.02 -0.75 4.32 4.59 2b3qB1 LYS 45 HB2 -0.12 -0.03 0.04 -0.04 1.87 1.72 2b3qB1 LYS 45 HB3 -0.15 0.01 0.22 -0.04 1.79 1.83 2b3qB1 LYS 45 HG2 -0.05 0.02 -0.20 -0.04 1.46 1.19 2b3qB1 LYS 45 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 2b3qB1 LYS 45 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.55 2b3qB1 LYS 45 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.55 2b3qB1 LYS 45 HE2 -0.09 0.01 -0.08 -0.04 2.99 2.80 2b3qB1 LYS 45 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 2b3qB1 PHE 46 H -0.08 0.78 0.39 -0.55 8.34 8.87 2b3qB1 PHE 46 HA 0.01 0.34 1.16 -0.75 4.62 5.37 2b3qB1 PHE 46 HB2 -0.41 -0.03 0.10 -0.04 3.15 2.77 2b3qB1 PHE 46 HB3 0.12 -0.03 -0.08 -0.04 3.06 3.03 2b3qB1 PHE 46 HD2 -0.01 0.04 -0.25 -0.04 7.28 7.02 2b3qB1 PHE 46 HE2 0.00 0.01 -0.21 -0.04 7.38 7.15 2b3qB1 PHE 46 HZ 0.01 0.18 -0.20 -0.04 7.32 7.27 2b3qB1 ILE 47 H 0.30 0.66 0.41 -0.55 8.25 9.08 2b3qB1 ILE 47 HA 0.29 0.22 1.00 -0.75 4.18 4.93 2b3qB1 ILE 47 HB 0.13 0.01 0.16 -0.04 1.89 2.15 2b3qB1 ILE 47 HG12 0.04 -0.02 -0.49 -0.04 1.49 0.99 2b3qB1 ILE 47 HG13 0.02 -0.02 -0.11 -0.04 1.21 1.06 2b3qB1 ILE 47 HG23 0.12 -0.01 -0.23 -0.04 0.93 0.76 2b3qB1 ILE 47 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 2b3qB1 CYS 48 H 0.46 0.62 0.25 -0.55 8.50 9.28 2b3qB1 CYS 48 HA 0.25 0.15 0.89 -0.75 4.58 5.11 2b3qB1 CYS 48 HB2 0.19 -0.08 0.05 -0.04 2.97 3.10 2b3qB1 CYS 48 HB3 0.22 0.05 0.27 -0.04 2.97 3.47 2b3qB1 THR 49 H 0.15 0.42 0.30 -0.55 8.28 8.60 2b3qB1 THR 49 HA 0.09 0.04 0.38 -0.75 4.39 4.14 2b3qB1 THR 49 HB 0.06 -0.02 0.17 -0.04 4.32 4.49 2b3qB1 THR 49 HG23 0.09 0.02 0.00 -0.04 1.22 1.28 2b3qB1 THR 50 H 0.10 0.16 -0.57 -0.55 8.28 7.41 2b3qB1 THR 50 HA 0.05 0.20 0.94 -0.75 4.39 4.82 2b3qB1 THR 50 HB 0.06 0.07 0.27 -0.04 4.32 4.68 2b3qB1 THR 50 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.14 2b3qB1 GLY 51 H 0.07 0.21 -0.04 -0.55 8.43 8.12 2b3qB1 GLY 51 HA2 0.05 -0.03 0.33 -0.51 4.01 3.85 2b3qB1 GLY 51 HA3 0.03 0.10 0.64 -0.51 4.01 4.27 2b3qB1 LYS 52 H 0.01 0.07 0.16 -0.55 8.42 8.11 2b3qB1 LYS 52 HA 0.00 -0.05 0.38 -0.75 4.32 3.90 2b3qB1 LYS 52 HB2 -0.03 0.00 0.07 -0.04 1.87 1.87 2b3qB1 LYS 52 HB3 -0.07 0.10 -0.13 -0.04 1.79 1.65 2b3qB1 LYS 52 HG2 -0.05 0.04 0.02 -0.04 1.46 1.43 2b3qB1 LYS 52 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.46 2b3qB1 LYS 52 HD2 0.01 -0.10 0.12 -0.04 1.69 1.67 2b3qB1 LYS 52 HD3 -0.01 0.02 0.09 -0.04 1.68 1.74 2b3qB1 LYS 52 HE2 -0.00 0.02 0.03 -0.04 2.99 2.99 2b3qB1 LYS 52 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.98 2b3qB1 LEU 53 H -0.12 0.07 0.12 -0.55 8.37 7.89 2b3qB1 LEU 53 HA -0.34 0.15 0.55 -0.75 4.35 3.97 2b3qB1 LEU 53 HB2 -0.54 -0.06 0.12 -0.04 1.64 1.12 2b3qB1 LEU 53 HB3 -0.58 0.21 0.18 -0.04 1.64 1.41 2b3qB1 LEU 53 HG -0.90 -0.03 -0.06 -0.04 1.64 0.61 2b3qB1 LEU 53 HD13 -1.82 0.04 -0.21 -0.04 0.93 -1.09 2b3qB1 LEU 53 HD23 -0.79 -0.04 -0.10 -0.04 0.89 -0.08 2b3qB1 PRO 54 HA -0.11 0.08 0.41 -0.51 4.44 4.30 2b3qB1 PRO 54 HB2 -0.33 -0.02 -0.01 -0.04 2.28 1.88 2b3qB1 PRO 54 HB3 -0.07 0.04 0.04 -0.04 2.02 1.99 2b3qB1 PRO 54 HG2 -0.98 -0.06 -0.16 -0.04 2.03 0.79 2b3qB1 PRO 54 HG3 -0.25 0.09 -0.19 -0.04 2.03 1.64 2b3qB1 PRO 54 HD2 -0.67 -0.01 0.14 -0.04 3.68 3.09 2b3qB1 PRO 54 HD3 -0.18 0.33 0.11 -0.04 3.65 3.87 2b3qB1 VAL 55 H -0.52 0.02 -0.84 -0.55 8.24 6.36 2b3qB1 VAL 55 HA -0.62 0.30 0.69 -0.75 4.13 3.75 2b3qB1 VAL 55 HB -0.36 -0.01 -0.09 -0.04 2.12 1.62 2b3qB1 VAL 55 HG13 -0.48 -0.03 -0.36 -0.04 0.97 0.06 2b3qB1 VAL 55 HG23 -0.60 -0.02 -0.31 -0.04 0.95 -0.02 2b3qB1 PRO 56 HA -0.07 0.11 0.48 -0.51 4.44 4.46 2b3qB1 PRO 56 HB2 -0.09 -0.14 -0.01 -0.04 2.28 2.00 2b3qB1 PRO 56 HB3 0.00 0.10 0.03 -0.04 2.02 2.12 2b3qB1 PRO 56 HG2 -0.25 -0.06 0.13 -0.04 2.03 1.80 2b3qB1 PRO 56 HG3 -0.42 0.11 0.13 -0.04 2.03 1.81 2b3qB1 PRO 56 HD2 -0.35 -0.06 0.16 -0.04 3.68 3.38 2b3qB1 PRO 56 HD3 -0.64 0.51 0.28 -0.04 3.65 3.76 2b3qB1 TRP 57 H 0.17 0.19 0.12 -0.55 7.97 7.90 2b3qB1 TRP 57 HA 0.02 0.05 0.26 -0.75 4.62 4.20 2b3qB1 TRP 57 HB2 0.30 0.03 0.09 -0.04 3.23 3.61 2b3qB1 TRP 57 HB3 0.16 -0.01 -0.12 -0.04 3.23 3.22 2b3qB1 TRP 57 HD1 -0.00 0.00 0.04 -0.04 7.22 7.22 2b3qB1 TRP 57 HE1 0.00 -0.07 -0.09 -0.04 10.20 10.00 2b3qB1 TRP 57 HE3 -0.03 -0.05 -0.14 -0.04 7.59 7.33 2b3qB1 TRP 57 HZ2 0.10 0.12 -0.38 -0.04 7.44 7.24 2b3qB1 TRP 57 HZ3 -0.02 -0.01 -0.22 -0.04 7.13 6.84 2b3qB1 TRP 57 HH2 0.14 -0.06 -0.41 -0.04 7.19 6.82 2b3qB1 PRO 58 HA 0.30 0.05 0.31 -0.51 4.44 4.59 2b3qB1 PRO 58 HB2 0.10 -0.04 -0.07 -0.04 2.28 2.23 2b3qB1 PRO 58 HB3 0.38 0.14 0.10 -0.04 2.02 2.60 2b3qB1 PRO 58 HG2 0.21 0.27 0.07 -0.04 2.03 2.54 2b3qB1 PRO 58 HG3 0.16 0.02 0.06 -0.04 2.03 2.24 2b3qB1 PRO 58 HD2 0.21 0.01 -0.20 -0.04 3.68 3.66 2b3qB1 PRO 58 HD3 0.51 0.08 0.06 -0.04 3.65 4.26 2b3qB1 THR 59 H 0.05 0.39 -0.54 -0.55 8.28 7.64 2b3qB1 THR 59 HA 0.15 0.05 0.34 -0.75 4.39 4.17 2b3qB1 THR 59 HB 0.23 -0.06 -0.06 -0.04 4.32 4.39 2b3qB1 THR 59 HG23 -0.25 -0.03 -0.08 -0.04 1.22 0.82 2b3qB1 LEU 60 H 0.17 0.57 -0.32 -0.55 8.37 8.25 2b3qB1 LEU 60 HA 0.22 0.12 0.62 -0.75 4.35 4.55 2b3qB1 LEU 60 HB2 0.11 0.14 -0.09 -0.04 1.64 1.77 2b3qB1 LEU 60 HB3 0.04 -0.07 -0.08 -0.04 1.64 1.49 2b3qB1 LEU 60 HG -0.06 0.08 -0.25 -0.04 1.64 1.37 2b3qB1 LEU 60 HD13 -0.13 -0.00 -0.22 -0.04 0.93 0.54 2b3qB1 LEU 60 HD23 -0.02 -0.00 -0.29 -0.04 0.89 0.53 2b3qB1 VAL 61 H 0.17 0.29 -0.35 -0.55 8.24 7.81 2b3qB1 VAL 61 HA -0.08 0.05 0.10 -0.75 4.13 3.45 2b3qB1 VAL 61 HB -0.08 0.03 -0.03 -0.04 2.12 1.99 2b3qB1 VAL 61 HG13 -0.50 0.01 -0.39 -0.04 0.97 0.05 2b3qB1 VAL 61 HG23 -0.20 0.00 -0.12 -0.04 0.95 0.59 2b3qB1 THR 62 H 0.21 0.12 -0.31 -0.55 8.28 7.76 2b3qB1 THR 62 HA 0.09 0.08 0.15 -0.75 4.39 3.95 2b3qB1 THR 62 HB 0.29 0.01 -0.16 -0.04 4.32 4.42 2b3qB1 THR 62 HG23 0.11 -0.01 -0.14 -0.04 1.22 1.14 2b3qB1 THR 63 H 0.17 0.11 -0.61 -0.55 8.28 7.40 2b3qB1 THR 63 HA 0.14 0.08 0.34 -0.75 4.39 4.19 2b3qB1 THR 63 HB 0.10 0.08 -0.02 -0.04 4.32 4.44 2b3qB1 THR 63 HG23 0.06 -0.02 -0.33 -0.04 1.22 0.89 2b3qB1 LEU 64 H 0.00 0.61 -0.17 -0.55 8.37 8.27 2b3qB1 LEU 64 HA 0.02 -0.02 -0.03 -0.75 4.35 3.57 2b3qB1 LEU 64 HB2 -0.28 0.12 -0.15 -0.04 1.64 1.29 2b3qB1 LEU 64 HB3 -0.43 -0.05 -0.13 -0.04 1.64 0.99 2b3qB1 LEU 64 HG -0.14 0.15 -0.23 -0.04 1.64 1.37 2b3qB1 LEU 64 HD13 -1.06 -0.02 -0.24 -0.04 0.93 -0.44 2b3qB1 LEU 64 HD23 -0.04 -0.02 -0.21 -0.04 0.89 0.58 2b3qB1 VAL 68 HA 0.13 -0.03 0.07 -0.75 4.13 3.55 2b3qB1 VAL 68 HB 0.40 -0.07 -0.01 -0.04 2.12 2.39 2b3qB1 VAL 68 HG13 0.14 0.03 -0.37 -0.04 0.97 0.74 2b3qB1 VAL 68 HG23 0.18 0.01 0.04 -0.04 0.95 1.14 2b3qB1 GLN 69 H -0.09 0.25 -0.02 -0.55 8.47 8.06 2b3qB1 GLN 69 HA -0.16 0.09 0.20 -0.75 4.36 3.73 2b3qB1 GLN 69 HB2 -1.19 0.00 -0.07 -0.04 2.15 0.85 2b3qB1 GLN 69 HB3 -0.79 -0.03 0.01 -0.04 2.02 1.17 2b3qB1 GLN 69 HG2 -0.18 0.00 -0.11 -0.04 2.40 2.07 2b3qB1 GLN 69 HG3 -0.13 0.12 -0.05 -0.04 2.39 2.29 2b3qB1 GLN 69 HE21 -0.09 -0.03 -0.14 -0.04 6.97 6.67 2b3qB1 GLN 69 HE22 -0.17 -0.00 -0.13 -0.04 7.69 7.34 2b3qB1 CYS 70 H -0.10 0.09 -1.17 -0.55 8.50 6.77 2b3qB1 CYS 70 HA -0.12 -0.03 0.29 -0.75 4.58 3.98 2b3qB1 CYS 70 HB2 -0.61 0.04 -0.16 -0.04 2.97 2.21 2b3qB1 CYS 70 HB3 0.10 -0.01 -0.21 -0.04 2.97 2.81 2b3qB1 PHE 71 H 0.00 0.38 -0.48 -0.55 8.34 7.69 2b3qB1 PHE 71 HA -0.06 0.14 0.63 -0.75 4.62 4.57 2b3qB1 PHE 71 HB2 -0.01 0.17 -0.10 -0.04 3.15 3.17 2b3qB1 PHE 71 HB3 0.03 -0.09 -0.06 -0.04 3.06 2.90 2b3qB1 PHE 71 HD2 0.13 0.04 -0.07 -0.04 7.28 7.34 2b3qB1 PHE 71 HE2 0.16 0.04 -0.07 -0.04 7.38 7.46 2b3qB1 PHE 71 HZ 0.04 0.04 -0.09 -0.04 7.32 7.27 2b3qB1 SER 72 H -0.01 0.26 -0.57 -0.55 8.46 7.59 2b3qB1 SER 72 HA 0.06 0.10 0.39 -0.75 4.49 4.28 2b3qB1 SER 72 HB2 0.23 0.02 -0.04 -0.04 3.95 4.12 2b3qB1 SER 72 HB3 0.00 -0.06 -0.21 -0.04 3.93 3.62 2b3qB1 ARG 73 H 0.04 0.75 0.33 -0.55 8.46 9.03 2b3qB1 ARG 73 HA 0.09 0.25 0.79 -0.75 4.34 4.72 2b3qB1 ARG 73 HB2 0.08 0.05 -0.14 -0.04 1.90 1.86 2b3qB1 ARG 73 HB3 0.04 -0.03 0.28 -0.04 1.80 2.04 2b3qB1 ARG 73 HG2 0.01 -0.13 -0.40 -0.04 1.67 1.10 2b3qB1 ARG 73 HG3 0.01 0.17 -0.10 -0.04 1.67 1.72 2b3qB1 ARG 73 HD2 0.02 0.08 -0.09 -0.04 3.22 3.19 2b3qB1 ARG 73 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.10 2b3qB1 TYR 74 H 0.22 0.27 0.04 -0.55 8.29 8.26 2b3qB1 TYR 74 HA -0.05 0.11 0.80 -0.75 4.56 4.67 2b3qB1 TYR 74 HB2 -0.03 0.01 0.04 -0.04 3.06 3.03 2b3qB1 TYR 74 HB3 -0.08 0.04 -0.24 -0.04 2.98 2.67 2b3qB1 TYR 74 HD2 -0.06 0.17 -0.26 -0.04 7.15 6.96 2b3qB1 TYR 74 HE2 -0.01 0.05 -0.21 -0.04 6.85 6.63 2b3qB1 PRO 75 HA 0.02 0.08 0.43 -0.51 4.44 4.46 2b3qB1 PRO 75 HB2 -0.15 -0.08 -0.02 -0.04 2.28 1.99 2b3qB1 PRO 75 HB3 0.14 0.00 0.09 -0.04 2.02 2.21 2b3qB1 PRO 75 HG2 -0.03 0.11 0.13 -0.04 2.03 2.20 2b3qB1 PRO 75 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 2b3qB1 PRO 75 HD2 -0.23 0.02 0.14 -0.04 3.68 3.57 2b3qB1 PRO 75 HD3 -0.18 0.30 0.37 -0.04 3.65 4.10 2b3qB1 ASP 76 H 0.05 0.17 0.16 -0.55 8.40 8.23 2b3qB1 ASP 76 HA 0.01 0.10 0.37 -0.75 4.63 4.36 2b3qB1 ASP 76 HB2 0.07 -0.03 0.11 -0.04 2.71 2.82 2b3qB1 ASP 76 HB3 0.03 0.02 0.04 -0.04 2.70 2.75 2b3qB1 HIS 77 H 0.22 0.08 -0.31 -0.55 8.41 7.85 2b3qB1 HIS 77 HA -0.14 0.09 0.36 -0.75 4.63 4.19 2b3qB1 HIS 77 HB2 -0.16 0.02 0.06 -0.04 3.26 3.15 2b3qB1 HIS 77 HB3 0.05 0.03 0.04 -0.04 3.20 3.27 2b3qB1 HIS 77 HD2 0.01 0.01 -0.53 -0.04 6.97 6.42 2b3qB1 HIS 77 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.67 2b3qB1 MET 78 H -0.22 0.66 -0.65 -0.55 8.47 7.71 2b3qB1 MET 78 HA -0.09 0.12 0.63 -0.75 4.52 4.43 2b3qB1 MET 78 HB2 -0.38 -0.07 0.09 -0.04 2.15 1.74 2b3qB1 MET 78 HB3 -0.55 0.06 -0.18 -0.04 2.03 1.32 2b3qB1 MET 78 HG2 -0.71 -0.04 -0.19 -0.04 2.63 1.65 2b3qB1 MET 78 HG3 -0.21 0.00 -0.12 -0.04 2.56 2.19 2b3qB1 MET 78 HE3 -0.34 0.01 -0.10 -0.04 2.10 1.63 2b3qB1 LYS 79 H -0.03 0.42 -0.05 -0.55 8.42 8.21 2b3qB1 LYS 79 HA -0.01 0.10 0.33 -0.75 4.32 3.99 2b3qB1 ARG 80 H 0.05 0.10 -0.39 -0.55 8.46 7.67 2b3qB1 ARG 80 HA -0.09 0.13 0.40 -0.75 4.34 4.02 2b3qB1 HIS 81 H 0.14 0.40 -0.63 -0.55 8.41 7.78 2b3qB1 HIS 81 HA -0.09 0.19 0.61 -0.75 4.63 4.59 2b3qB1 HIS 81 HB2 -0.17 0.18 -0.00 -0.04 3.26 3.24 2b3qB1 HIS 81 HB3 -0.31 -0.03 0.08 -0.04 3.20 2.90 2b3qB1 HIS 81 HD2 -0.10 -0.14 -0.20 -0.04 6.97 6.48 2b3qB1 HIS 81 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 2b3qB1 ASP 82 H -0.24 0.34 -0.47 -0.55 8.40 7.48 2b3qB1 ASP 82 HA -0.84 0.09 0.61 -0.75 4.63 3.73 2b3qB1 ASP 82 HB2 -0.97 0.04 0.02 -0.04 2.71 1.76 2b3qB1 ASP 82 HB3 -0.37 0.08 0.15 -0.04 2.70 2.51 2b3qB1 PHE 83 H -0.14 0.31 0.03 -0.55 8.34 8.00 2b3qB1 PHE 83 HA -0.22 0.15 0.39 -0.75 4.62 4.19 2b3qB1 PHE 83 HB2 -0.29 0.20 0.06 -0.04 3.15 3.08 2b3qB1 PHE 83 HB3 -0.76 -0.13 0.08 -0.04 3.06 2.20 2b3qB1 PHE 83 HD2 -0.58 0.06 -0.18 -0.04 7.28 6.54 2b3qB1 PHE 83 HE2 -0.31 0.09 -0.15 -0.04 7.38 6.97 2b3qB1 PHE 83 HZ -0.06 0.01 -0.25 -0.04 7.32 6.98 2b3qB1 PHE 84 H -0.74 0.11 -0.11 -0.55 8.34 7.05 2b3qB1 PHE 84 HA -0.13 0.07 0.19 -0.75 4.62 3.99 2b3qB1 PHE 84 HB2 -0.10 0.03 -0.09 -0.04 3.15 2.95 2b3qB1 PHE 84 HB3 0.09 -0.03 -0.20 -0.04 3.06 2.87 2b3qB1 PHE 84 HD2 -0.11 0.03 -0.13 -0.04 7.28 7.03 2b3qB1 PHE 84 HE2 0.08 0.03 -0.12 -0.04 7.38 7.32 2b3qB1 PHE 84 HZ 0.03 0.01 -0.14 -0.04 7.32 7.18 2b3qB1 LYS 85 H -0.10 0.10 -0.36 -0.55 8.42 7.51 2b3qB1 LYS 85 HA -0.02 0.11 0.47 -0.75 4.32 4.12 2b3qB1 LYS 85 HB2 -0.16 0.03 -0.06 -0.04 1.87 1.64 2b3qB1 LYS 85 HB3 -0.04 0.00 -0.23 -0.04 1.79 1.48 2b3qB1 LYS 85 HG2 -1.01 0.08 -0.02 -0.04 1.46 0.47 2b3qB1 LYS 85 HG3 -0.31 -0.10 -0.02 -0.04 1.46 0.99 2b3qB1 LYS 85 HD2 -0.17 -0.07 -0.02 -0.04 1.69 1.38 2b3qB1 LYS 85 HD3 -0.20 0.01 -0.01 -0.04 1.68 1.43 2b3qB1 LYS 85 HE2 -0.11 -0.08 -0.03 -0.04 2.99 2.73 2b3qB1 LYS 85 HE3 -0.78 0.18 0.10 -0.04 2.99 2.45 2b3qB1 SER 86 H -0.20 0.39 -0.17 -0.55 8.46 7.93 2b3qB1 SER 86 HA -0.08 -0.08 0.45 -0.75 4.49 4.02 2b3qB1 SER 86 HB2 -0.11 -0.04 0.16 -0.04 3.95 3.92 2b3qB1 SER 86 HB3 -0.14 0.11 0.17 -0.04 3.93 4.03 2b3qB1 ALA 87 H -0.27 0.32 -0.45 -0.55 8.40 7.46 2b3qB1 ALA 87 HA -0.12 0.15 0.58 -0.75 4.34 4.19 2b3qB1 ALA 87 HB3 -0.24 0.04 -0.04 -0.04 1.41 1.13 2b3qB1 MET 88 H 0.03 0.38 -0.32 -0.55 8.47 8.02 2b3qB1 MET 88 HA 0.10 -0.12 0.56 -0.75 4.52 4.30 2b3qB1 MET 88 HB2 0.26 0.12 0.12 -0.04 2.15 2.61 2b3qB1 MET 88 HB3 0.34 -0.04 0.09 -0.04 2.03 2.39 2b3qB1 MET 88 HG2 0.18 0.16 0.05 -0.04 2.63 2.98 2b3qB1 MET 88 HG3 0.56 -0.01 -0.03 -0.04 2.56 3.04 2b3qB1 MET 88 HE3 -0.16 0.07 -0.16 -0.04 2.10 1.81 2b3qB1 PRO 89 HA 0.25 0.03 0.42 -0.51 4.44 4.63 2b3qB1 PRO 89 HB2 0.02 0.04 0.10 -0.04 2.28 2.40 2b3qB1 PRO 89 HB3 -0.25 0.06 0.12 -0.04 2.02 1.91 2b3qB1 PRO 89 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 2b3qB1 PRO 89 HG3 -0.09 0.04 0.09 -0.04 2.03 2.02 2b3qB1 PRO 89 HD2 -0.03 0.10 0.28 -0.04 3.68 3.99 2b3qB1 PRO 89 HD3 -0.07 0.12 0.24 -0.04 3.65 3.89 2b3qB1 GLU 90 H 0.02 0.22 0.05 -0.55 8.60 8.35 2b3qB1 GLU 90 HA 0.03 0.04 0.45 -0.75 4.29 4.06 2b3qB1 GLU 90 HB2 0.02 0.12 0.18 -0.04 2.09 2.37 2b3qB1 GLU 90 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 2b3qB1 GLU 90 HG2 0.01 0.00 0.07 -0.04 2.34 2.38 2b3qB1 GLU 90 HG3 0.01 0.02 0.08 -0.04 2.34 2.40 2b3qB1 GLY 91 H 0.03 0.38 -0.02 -0.55 8.43 8.27 2b3qB1 GLY 91 HA2 -0.08 -0.04 0.24 -0.51 4.01 3.62 2b3qB1 GLY 91 HA3 -0.09 0.25 0.82 -0.51 4.01 4.49 2b3qB1 TYR 92 H -0.37 0.55 0.39 -0.55 8.29 8.32 2b3qB1 TYR 92 HA 0.08 0.06 0.80 -0.75 4.56 4.75 2b3qB1 TYR 92 HB2 0.25 0.10 -0.12 -0.04 3.06 3.25 2b3qB1 TYR 92 HB3 0.06 0.01 -0.24 -0.04 2.98 2.77 2b3qB1 TYR 92 HD2 0.05 0.07 -0.49 -0.04 7.15 6.74 2b3qB1 TYR 92 HE2 0.19 -0.01 -0.13 -0.04 6.85 6.87 2b3qB1 VAL 93 H 0.27 0.82 0.38 -0.55 8.24 9.16 2b3qB1 VAL 93 HA 0.16 0.23 1.01 -0.75 4.13 4.78 2b3qB1 VAL 93 HB 0.12 -0.04 0.16 -0.04 2.12 2.33 2b3qB1 VAL 93 HG13 0.09 -0.00 -0.09 -0.04 0.97 0.92 2b3qB1 VAL 93 HG23 0.09 0.00 -0.04 -0.04 0.95 0.96 2b3qB1 GLN 94 H 0.18 0.77 0.41 -0.55 8.47 9.28 2b3qB1 GLN 94 HA 0.15 0.24 1.14 -0.75 4.36 5.14 2b3qB1 GLN 94 HB2 0.40 -0.02 -0.10 -0.04 2.15 2.39 2b3qB1 GLN 94 HB3 0.22 -0.03 0.09 -0.04 2.02 2.27 2b3qB1 GLN 94 HG2 0.14 -0.04 -0.27 -0.04 2.40 2.20 2b3qB1 GLN 94 HG3 0.13 0.03 -0.06 -0.04 2.39 2.44 2b3qB1 GLN 94 HE21 0.14 0.02 -0.09 -0.04 6.97 7.00 2b3qB1 GLN 94 HE22 0.15 0.01 -0.13 -0.04 7.69 7.69 2b3qB1 GLU 95 H 0.04 0.78 0.43 -0.55 8.60 9.30 2b3qB1 GLU 95 HA 0.06 0.35 1.18 -0.75 4.29 5.12 2b3qB1 GLU 95 HB2 0.01 -0.01 0.15 -0.04 2.09 2.20 2b3qB1 GLU 95 HB3 0.03 0.00 0.11 -0.04 1.99 2.09 2b3qB1 GLU 95 HG2 0.05 0.05 0.19 -0.04 2.34 2.59 2b3qB1 GLU 95 HG3 0.06 -0.06 -0.22 -0.04 2.34 2.07 2b3qB1 ARG 96 H 0.05 0.58 0.43 -0.55 8.46 8.96 2b3qB1 ARG 96 HA -0.06 0.45 0.99 -0.75 4.34 4.96 2b3qB1 ARG 96 HB2 0.08 -0.06 -0.08 -0.04 1.90 1.79 2b3qB1 ARG 96 HB3 0.02 -0.09 -0.10 -0.04 1.80 1.59 2b3qB1 ARG 96 HG2 -0.00 0.13 0.07 -0.04 1.67 1.84 2b3qB1 ARG 96 HG3 0.09 -0.02 -0.38 -0.04 1.67 1.33 2b3qB1 ARG 96 HD2 0.21 -0.04 -0.24 -0.04 3.22 3.11 2b3qB1 ARG 96 HD3 0.11 -0.07 -0.27 -0.04 3.22 2.94 2b3qB1 THR 97 H 0.03 0.45 0.29 -0.55 8.28 8.50 2b3qB1 THR 97 HA 0.07 0.30 0.96 -0.75 4.39 4.96 2b3qB1 THR 97 HB 0.20 -0.05 0.26 -0.04 4.32 4.69 2b3qB1 THR 97 HG23 0.03 -0.00 -0.07 -0.04 1.22 1.14 2b3qB1 ILE 98 H 0.02 0.56 0.21 -0.55 8.25 8.49 2b3qB1 ILE 98 HA -0.45 0.45 0.95 -0.75 4.18 4.37 2b3qB1 ILE 98 HB -0.05 -0.20 0.23 -0.04 1.89 1.83 2b3qB1 ILE 98 HG12 -0.52 0.03 -0.17 -0.04 1.49 0.78 2b3qB1 ILE 98 HG13 -0.01 -0.01 -0.16 -0.04 1.21 0.98 2b3qB1 ILE 98 HG23 -1.00 0.01 -0.20 -0.04 0.93 -0.31 2b3qB1 ILE 98 HD13 0.20 0.00 -0.15 -0.04 0.88 0.90 2b3qB1 SER 99 H -0.29 0.67 0.36 -0.55 8.46 8.65 2b3qB1 SER 99 HA -0.07 0.17 0.91 -0.75 4.49 4.75 2b3qB1 SER 99 HB2 -0.12 -0.08 0.21 -0.04 3.95 3.92 2b3qB1 SER 99 HB3 -0.07 0.05 -0.00 -0.04 3.93 3.86 2b3qB1 PHE 100 H 0.18 0.66 0.26 -0.55 8.34 8.89 2b3qB1 PHE 100 HA -0.04 0.18 0.86 -0.75 4.62 4.86 2b3qB1 PHE 100 HB2 -0.05 0.07 0.09 -0.04 3.15 3.22 2b3qB1 PHE 100 HB3 -0.01 -0.02 0.05 -0.04 3.06 3.03 2b3qB1 PHE 100 HD2 -0.07 0.15 -0.10 -0.04 7.28 7.22 2b3qB1 PHE 100 HE2 -0.58 -0.03 -0.11 -0.04 7.38 6.63 2b3qB1 PHE 100 HZ -0.57 0.09 -0.10 -0.04 7.32 6.70 2b3qB1 LYS 101 H 0.03 0.51 0.31 -0.55 8.42 8.72 2b3qB1 LYS 101 HA 0.00 -0.00 0.57 -0.75 4.32 4.13 2b3qB1 ASP 102 H -0.00 0.11 0.23 -0.55 8.40 8.19 2b3qB1 ASP 102 HA -0.01 0.01 0.39 -0.75 4.63 4.27 2b3qB1 ASP 102 HB2 0.02 0.13 -0.09 -0.04 2.71 2.73 2b3qB1 ASP 102 HB3 0.00 -0.03 0.24 -0.04 2.70 2.87 2b3qB1 ASP 103 H -0.01 0.43 -0.06 -0.55 8.40 8.21 2b3qB1 ASP 103 HA -0.06 -0.01 0.47 -0.75 4.63 4.28 2b3qB1 ASP 103 HB2 0.03 0.16 -0.32 -0.04 2.71 2.54 2b3qB1 ASP 103 HB3 0.05 0.06 0.02 -0.04 2.70 2.78 2b3qB1 GLY 104 H -0.38 -0.16 0.21 -0.55 8.43 7.55 2b3qB1 GLY 104 HA2 -0.59 0.26 0.52 -0.51 4.01 3.69 2b3qB1 GLY 104 HA3 -2.33 -0.12 0.18 -0.51 4.01 1.23 2b3qB1 ASN 105 H -0.51 0.38 0.32 -0.55 8.53 8.17 2b3qB1 ASN 105 HA 0.21 0.23 1.05 -0.75 4.76 5.49 2b3qB1 ASN 105 HB2 0.02 0.09 -0.06 -0.04 2.88 2.88 2b3qB1 ASN 105 HB3 -0.05 -0.02 -0.05 -0.04 2.79 2.63 2b3qB1 ASN 105 HD21 -0.05 -0.03 -0.00 -0.04 7.03 6.90 2b3qB1 ASN 105 HD22 -0.08 0.03 -0.03 -0.04 7.74 7.62 2b3qB1 TYR 106 H 0.29 0.54 0.39 -0.55 8.29 8.95 2b3qB1 TYR 106 HA 0.24 0.17 0.90 -0.75 4.56 5.11 2b3qB1 TYR 106 HB2 0.18 -0.06 0.08 -0.04 3.06 3.22 2b3qB1 TYR 106 HB3 0.16 0.01 -0.09 -0.04 2.98 3.01 2b3qB1 TYR 106 HD2 0.32 0.02 -0.20 -0.04 7.15 7.26 2b3qB1 TYR 106 HE2 -0.23 0.04 -0.24 -0.04 6.85 6.38 2b3qB1 LYS 107 H 0.19 0.51 0.33 -0.55 8.42 8.89 2b3qB1 LYS 107 HA 0.11 0.27 1.06 -0.75 4.32 5.00 2b3qB1 LYS 107 HB2 0.09 0.04 0.23 -0.04 1.87 2.19 2b3qB1 LYS 107 HB3 0.07 0.02 0.09 -0.04 1.79 1.93 2b3qB1 LYS 107 HG2 0.08 0.06 0.15 -0.04 1.46 1.71 2b3qB1 LYS 107 HG3 0.09 -0.03 -0.17 -0.04 1.46 1.30 2b3qB1 LYS 107 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2b3qB1 LYS 107 HD3 0.06 0.02 0.00 -0.04 1.68 1.72 2b3qB1 LYS 107 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 2b3qB1 LYS 107 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 2b3qB1 THR 108 H 0.08 0.59 0.32 -0.55 8.28 8.73 2b3qB1 THR 108 HA 0.04 0.36 1.30 -0.75 4.39 5.34 2b3qB1 THR 108 HB 0.06 0.04 -0.08 -0.04 4.32 4.30 2b3qB1 THR 108 HG23 0.09 -0.03 -0.25 -0.04 1.22 0.98 2b3qB1 ARG 109 H 0.04 0.58 0.36 -0.55 8.46 8.88 2b3qB1 ARG 109 HA 0.06 0.21 1.02 -0.75 4.34 4.87 2b3qB1 ARG 109 HB2 0.04 -0.01 0.01 -0.04 1.90 1.90 2b3qB1 ARG 109 HB3 0.03 -0.00 0.23 -0.04 1.80 2.02 2b3qB1 ARG 109 HG2 0.04 0.03 -0.24 -0.04 1.67 1.47 2b3qB1 ARG 109 HG3 0.05 0.01 0.02 -0.04 1.67 1.71 2b3qB1 ARG 109 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 2b3qB1 ARG 109 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 2b3qB1 ALA 110 H 0.08 0.70 0.41 -0.55 8.40 9.04 2b3qB1 ALA 110 HA 0.05 0.33 1.21 -0.75 4.34 5.18 2b3qB1 ALA 110 HB3 0.08 -0.03 -0.08 -0.04 1.41 1.33 2b3qB1 GLU 111 H 0.03 0.60 0.39 -0.55 8.60 9.08 2b3qB1 GLU 111 HA 0.03 0.23 1.09 -0.75 4.29 4.89 2b3qB1 GLU 111 HB2 0.02 -0.02 0.20 -0.04 2.09 2.24 2b3qB1 GLU 111 HB3 -0.00 0.02 0.00 -0.04 1.99 1.97 2b3qB1 GLU 111 HG2 0.03 0.06 -0.04 -0.04 2.34 2.36 2b3qB1 GLU 111 HG3 0.04 -0.03 -0.14 -0.04 2.34 2.17 2b3qB1 VAL 112 H -0.16 0.65 0.34 -0.55 8.24 8.51 2b3qB1 VAL 112 HA -0.11 0.44 1.16 -0.75 4.13 4.86 2b3qB1 VAL 112 HB -1.01 -0.07 0.14 -0.04 2.12 1.14 2b3qB1 VAL 112 HG13 -0.13 -0.02 -0.16 -0.04 0.97 0.62 2b3qB1 VAL 112 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.81 2b3qB1 LYS 113 H -0.13 0.64 0.36 -0.55 8.42 8.74 2b3qB1 LYS 113 HA -0.08 0.03 0.54 -0.75 4.32 4.06 2b3qB1 LYS 113 HB2 0.01 0.19 0.02 -0.04 1.87 2.06 2b3qB1 LYS 113 HB3 -0.05 0.05 -0.21 -0.04 1.79 1.54 2b3qB1 LYS 113 HG2 -0.03 -0.09 -0.20 -0.04 1.46 1.10 2b3qB1 LYS 113 HG3 -0.01 -0.05 -0.46 -0.04 1.46 0.90 2b3qB1 LYS 113 HD2 0.02 0.05 -0.06 -0.04 1.69 1.66 2b3qB1 LYS 113 HD3 0.00 0.09 -0.03 -0.04 1.68 1.71 2b3qB1 LYS 113 HE2 0.01 -0.05 -0.10 -0.04 2.99 2.80 2b3qB1 LYS 113 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 2b3qB1 PHE 114 H 0.18 0.54 0.23 -0.55 8.34 8.74 2b3qB1 PHE 114 HA -0.03 0.14 0.71 -0.75 4.62 4.69 2b3qB1 PHE 114 HB2 -0.05 0.01 0.22 -0.04 3.15 3.29 2b3qB1 PHE 114 HB3 -0.05 0.05 -0.06 -0.04 3.06 2.96 2b3qB1 PHE 114 HD2 -0.07 -0.04 -0.22 -0.04 7.28 6.91 2b3qB1 PHE 114 HE2 -0.31 0.07 -0.14 -0.04 7.38 6.96 2b3qB1 PHE 114 HZ -0.87 0.10 -0.10 -0.04 7.32 6.41 2b3qB1 GLU 115 H 0.06 0.70 0.15 -0.55 8.60 8.96 2b3qB1 GLU 115 HA 0.05 0.14 0.77 -0.75 4.29 4.50 2b3qB1 GLU 115 HB2 0.01 0.04 0.17 -0.04 2.09 2.28 2b3qB1 GLU 115 HB3 0.02 -0.05 0.16 -0.04 1.99 2.08 2b3qB1 GLU 115 HG2 0.02 0.06 -0.10 -0.04 2.34 2.27 2b3qB1 GLU 115 HG3 -0.00 0.06 -0.24 -0.04 2.34 2.12 2b3qB1 GLY 116 H 0.09 0.29 -0.22 -0.55 8.43 8.05 2b3qB1 GLY 116 HA2 0.03 0.05 0.30 -0.51 4.01 3.88 2b3qB1 GLY 116 HA3 0.04 0.08 0.80 -0.51 4.01 4.43 2b3qB1 ASP 117 H 0.06 0.16 0.15 -0.55 8.40 8.23 2b3qB1 ASP 117 HA 0.07 0.20 0.73 -0.75 4.63 4.88 2b3qB1 ASP 117 HB2 0.04 0.05 0.17 -0.04 2.71 2.92 2b3qB1 ASP 117 HB3 0.02 -0.03 0.08 -0.04 2.70 2.73 2b3qB1 THR 118 H 0.11 0.09 -0.26 -0.55 8.28 7.67 2b3qB1 THR 118 HA 0.06 0.35 1.02 -0.75 4.39 5.06 2b3qB1 THR 118 HB 0.00 0.06 -0.15 -0.04 4.32 4.19 2b3qB1 THR 118 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.14 2b3qB1 LEU 119 H -0.11 0.60 0.23 -0.55 8.37 8.55 2b3qB1 LEU 119 HA -0.65 0.07 0.56 -0.75 4.35 3.58 2b3qB1 LEU 119 HB2 -0.58 0.02 -0.01 -0.04 1.64 1.03 2b3qB1 LEU 119 HB3 0.08 -0.02 0.08 -0.04 1.64 1.75 2b3qB1 LEU 119 HG -0.24 0.12 -0.19 -0.04 1.64 1.28 2b3qB1 LEU 119 HD13 -0.53 -0.01 -0.20 -0.04 0.93 0.15 2b3qB1 LEU 119 HD23 0.24 -0.03 -0.22 -0.04 0.89 0.84 2b3qB1 VAL 120 H -0.15 0.76 0.44 -0.55 8.24 8.74 2b3qB1 VAL 120 HA -0.02 0.29 1.19 -0.75 4.13 4.84 2b3qB1 VAL 120 HB -0.03 0.02 0.08 -0.04 2.12 2.14 2b3qB1 VAL 120 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 2b3qB1 VAL 120 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.74 2b3qB1 ASN 121 H 0.02 0.63 0.35 -0.55 8.53 8.99 2b3qB1 ASN 121 HA 0.00 0.38 1.01 -0.75 4.76 5.40 2b3qB1 ASN 121 HB2 0.06 -0.00 -0.17 -0.04 2.88 2.72 2b3qB1 ASN 121 HB3 0.08 -0.03 0.15 -0.04 2.79 2.95 2b3qB1 ASN 121 HD21 0.09 0.15 -0.06 -0.04 7.03 7.18 2b3qB1 ASN 121 HD22 0.12 0.03 -0.11 -0.04 7.74 7.74 2b3qB1 ARG 122 H 0.01 0.57 0.28 -0.55 8.46 8.77 2b3qB1 ARG 122 HA 0.03 0.19 0.98 -0.75 4.34 4.78 2b3qB1 ARG 122 HB2 0.01 -0.02 0.26 -0.04 1.90 2.11 2b3qB1 ARG 122 HB3 0.01 0.02 0.09 -0.04 1.80 1.87 2b3qB1 ARG 122 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.63 2b3qB1 ARG 122 HG3 0.01 -0.02 -0.10 -0.04 1.67 1.52 2b3qB1 ARG 122 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 2b3qB1 ARG 122 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 2b3qB1 ILE 123 H 0.02 0.79 0.52 -0.55 8.25 9.03 2b3qB1 ILE 123 HA 0.03 0.26 1.16 -0.75 4.18 4.87 2b3qB1 ILE 123 HB 0.01 -0.10 0.03 -0.04 1.89 1.79 2b3qB1 ILE 123 HG12 0.06 0.05 -0.26 -0.04 1.49 1.30 2b3qB1 ILE 123 HG13 0.05 -0.00 -0.39 -0.04 1.21 0.83 2b3qB1 ILE 123 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.66 2b3qB1 ILE 123 HD13 0.06 -0.03 -0.27 -0.04 0.88 0.61 2b3qB1 GLU 124 H 0.01 0.59 0.32 -0.55 8.60 8.98 2b3qB1 GLU 124 HA -0.05 0.20 0.95 -0.75 4.29 4.64 2b3qB1 LEU 125 H -0.10 0.61 0.34 -0.55 8.37 8.67 2b3qB1 LEU 125 HA -0.01 0.34 1.10 -0.75 4.35 5.02 2b3qB1 LEU 125 HB2 -0.05 -0.02 -0.15 -0.04 1.64 1.39 2b3qB1 LEU 125 HB3 -0.14 -0.00 -0.02 -0.04 1.64 1.44 2b3qB1 LEU 125 HG -0.07 0.01 -0.09 -0.04 1.64 1.44 2b3qB1 LEU 125 HD13 -0.30 -0.00 -0.20 -0.04 0.93 0.39 2b3qB1 LEU 125 HD23 -0.27 -0.01 -0.48 -0.04 0.89 0.09 2b3qB1 LYS 126 H 0.02 0.49 0.34 -0.55 8.42 8.72 2b3qB1 LYS 126 HA 0.01 0.16 0.90 -0.75 4.32 4.63 2b3qB1 LYS 126 HB2 0.02 0.03 -0.09 -0.04 1.87 1.78 2b3qB1 LYS 126 HB3 0.06 -0.02 0.13 -0.04 1.79 1.91 2b3qB1 LYS 126 HG2 0.08 -0.02 -0.08 -0.04 1.46 1.39 2b3qB1 LYS 126 HG3 0.04 0.08 0.16 -0.04 1.46 1.70 2b3qB1 LYS 126 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2b3qB1 LYS 126 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 2b3qB1 LYS 126 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 2b3qB1 LYS 126 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 2b3qB1 GLY 127 H 0.11 0.65 0.37 -0.55 8.43 9.02 2b3qB1 GLY 127 HA2 0.47 0.37 1.07 -0.51 4.01 5.41 2b3qB1 GLY 127 HA3 0.42 -0.05 0.30 -0.51 4.01 4.17 2b3qB1 ILE 128 H 0.26 0.52 0.34 -0.55 8.25 8.82 2b3qB1 ILE 128 HA 0.18 0.04 0.91 -0.75 4.18 4.55 2b3qB1 ILE 128 HB 0.04 -0.02 0.10 -0.04 1.89 1.97 2b3qB1 ILE 128 HG12 0.06 0.08 0.08 -0.04 1.49 1.67 2b3qB1 ILE 128 HG13 -0.03 -0.01 -0.16 -0.04 1.21 0.97 2b3qB1 ILE 128 HG23 0.09 0.01 -0.23 -0.04 0.93 0.76 2b3qB1 ILE 128 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 2b3qB1 ASP 129 H 0.04 0.15 0.18 -0.55 8.40 8.22 2b3qB1 ASP 129 HA -0.03 0.06 0.35 -0.75 4.63 4.25 2b3qB1 ASP 129 HB2 -0.19 0.19 0.18 -0.04 2.71 2.84 2b3qB1 ASP 129 HB3 -0.11 0.02 0.16 -0.04 2.70 2.73 2b3qB1 PHE 130 H 0.15 0.11 -0.01 -0.55 8.34 8.04 2b3qB1 PHE 130 HA -0.05 0.05 0.90 -0.75 4.62 4.77 2b3qB1 PHE 130 HB2 -0.05 0.05 -0.06 -0.04 3.15 3.04 2b3qB1 PHE 130 HB3 -0.11 0.01 -0.09 -0.04 3.06 2.83 2b3qB1 PHE 130 HD2 -0.11 -0.08 -0.17 -0.04 7.28 6.88 2b3qB1 PHE 130 HE2 -0.34 -0.02 -0.12 -0.04 7.38 6.86 2b3qB1 PHE 130 HZ -0.14 0.05 -0.39 -0.04 7.32 6.80 2b3qB1 LYS 131 H 0.07 0.07 0.17 -0.55 8.42 8.18 2b3qB1 LYS 131 HA 0.02 0.11 0.53 -0.75 4.32 4.23 2b3qB1 LYS 131 HB2 0.02 -0.11 0.21 -0.04 1.87 1.94 2b3qB1 LYS 131 HB3 0.01 0.02 -0.04 -0.04 1.79 1.73 2b3qB1 LYS 131 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 2b3qB1 LYS 131 HG3 -0.01 -0.01 0.09 -0.04 1.46 1.48 2b3qB1 LYS 131 HD2 0.00 0.06 0.12 -0.04 1.69 1.83 2b3qB1 LYS 131 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2b3qB1 LYS 131 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2b3qB1 LYS 131 HE3 -0.02 0.06 -0.08 -0.04 2.99 2.91 2b3qB1 GLU 132 H 0.03 0.20 0.20 -0.55 8.60 8.48 2b3qB1 GLU 132 HA 0.02 0.10 0.35 -0.75 4.29 4.00 2b3qB1 GLU 132 HB2 0.02 0.04 0.15 -0.04 2.09 2.27 2b3qB1 GLU 132 HB3 0.01 -0.09 0.13 -0.04 1.99 2.00 2b3qB1 GLU 132 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.29 2b3qB1 GLU 132 HG3 0.01 0.04 -0.30 -0.04 2.34 2.05 2b3qB1 ASP 133 H 0.01 0.03 -0.30 -0.55 8.40 7.59 2b3qB1 ASP 133 HA -0.00 0.28 0.78 -0.75 4.63 4.93 2b3qB1 ASP 133 HB2 0.01 -0.02 -0.02 -0.04 2.71 2.63 2b3qB1 ASP 133 HB3 0.00 -0.05 0.09 -0.04 2.70 2.70 2b3qB1 GLY 134 H -0.01 0.75 -0.28 -0.55 8.43 8.35 2b3qB1 GLY 134 HA2 -0.00 0.17 0.54 -0.51 4.01 4.20 2b3qB1 GLY 134 HA3 -0.01 -0.08 0.38 -0.51 4.01 3.79 2b3qB1 ASN 135 H -0.02 0.18 0.14 -0.55 8.53 8.28 2b3qB1 ASN 135 HA -0.03 0.17 0.39 -0.75 4.76 4.54 2b3qB1 ASN 135 HB2 -0.03 0.00 0.08 -0.04 2.88 2.89 2b3qB1 ASN 135 HB3 -0.02 -0.01 -0.07 -0.04 2.79 2.65 2b3qB1 ASN 135 HD21 0.02 0.03 -0.05 -0.04 7.03 7.00 2b3qB1 ASN 135 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.69 2b3qB1 ILE 136 H -0.14 0.04 -0.08 -0.55 8.25 7.53 2b3qB1 ILE 136 HA -0.32 0.11 0.47 -0.75 4.18 3.68 2b3qB1 ILE 136 HB -0.30 -0.11 0.09 -0.04 1.89 1.52 2b3qB1 ILE 136 HG12 -0.97 0.05 -0.05 -0.04 1.49 0.47 2b3qB1 ILE 136 HG13 -0.52 0.05 -0.04 -0.04 1.21 0.65 2b3qB1 ILE 136 HG23 -0.66 0.05 -0.19 -0.04 0.93 0.09 2b3qB1 ILE 136 HD13 -0.18 -0.04 -0.02 -0.04 0.88 0.60 2b3qB1 LEU 137 H -0.19 -0.01 -0.12 -0.55 8.37 7.51 2b3qB1 LEU 137 HA -0.32 0.27 0.52 -0.75 4.35 4.07 2b3qB1 LEU 137 HB2 -0.09 0.00 -0.04 -0.04 1.64 1.47 2b3qB1 LEU 137 HB3 -0.11 0.16 0.05 -0.04 1.64 1.71 2b3qB1 LEU 137 HG -0.26 -0.20 -0.12 -0.04 1.64 1.02 2b3qB1 LEU 137 HD13 -0.03 -0.02 -0.25 -0.04 0.93 0.59 2b3qB1 LEU 137 HD23 -0.41 0.06 -0.02 -0.04 0.89 0.48 2b3qB1 GLY 138 H -0.09 0.08 -0.65 -0.55 8.43 7.22 2b3qB1 GLY 138 HA2 0.05 0.15 0.67 -0.51 4.01 4.38 2b3qB1 GLY 138 HA3 0.00 0.08 0.17 -0.51 4.01 3.75 2b3qB1 HIS 139 H -0.23 0.21 -0.63 -0.55 8.41 7.22 2b3qB1 HIS 139 HA -0.07 -0.04 0.37 -0.75 4.63 4.13 2b3qB1 HIS 139 HB2 -0.05 0.10 -0.12 -0.04 3.26 3.15 2b3qB1 HIS 139 HB3 -0.04 -0.06 0.12 -0.04 3.20 3.17 2b3qB1 HIS 139 HD2 -0.11 -0.12 -0.16 -0.04 6.97 6.53 2b3qB1 HIS 139 HE1 -0.17 0.06 -0.11 -0.04 7.75 7.48 2b3qB1 LYS 140 H -0.03 0.53 0.11 -0.55 8.42 8.47 2b3qB1 LYS 140 HA 0.04 0.27 0.83 -0.75 4.32 4.70 2b3qB1 LYS 140 HB2 0.00 -0.16 0.05 -0.04 1.87 1.71 2b3qB1 LYS 140 HB3 0.02 -0.13 0.12 -0.04 1.79 1.76 2b3qB1 LYS 140 HG2 0.02 0.12 -0.14 -0.04 1.46 1.42 2b3qB1 LYS 140 HG3 0.00 0.07 -0.34 -0.04 1.46 1.15 2b3qB1 LYS 140 HD2 0.00 -0.16 -0.24 -0.04 1.69 1.25 2b3qB1 LYS 140 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.51 2b3qB1 LYS 140 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 2b3qB1 LYS 140 HE3 0.00 0.15 -0.23 -0.04 2.99 2.87 2b3qB1 LEU 141 H 0.00 0.08 -0.09 -0.55 8.37 7.82 2b3qB1 LEU 141 HA 0.05 0.03 0.52 -0.75 4.35 4.19 2b3qB1 LEU 141 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.56 2b3qB1 LEU 141 HB3 0.06 0.17 0.00 -0.04 1.64 1.83 2b3qB1 LEU 141 HG 0.02 -0.00 -0.16 -0.04 1.64 1.45 2b3qB1 LEU 141 HD13 -0.09 -0.05 -0.18 -0.04 0.93 0.57 2b3qB1 LEU 141 HD23 -0.21 -0.00 -0.12 -0.04 0.89 0.52 2b3qB1 GLU 142 H 0.09 0.56 0.27 -0.55 8.60 8.97 2b3qB1 GLU 142 HA 0.11 0.12 0.61 -0.75 4.29 4.37 2b3qB1 GLU 142 HB2 0.08 -0.03 -0.00 -0.04 2.09 2.10 2b3qB1 GLU 142 HB3 0.09 -0.02 -0.04 -0.04 1.99 1.98 2b3qB1 GLU 142 HG2 0.06 -0.02 -0.20 -0.04 2.34 2.14 2b3qB1 GLU 142 HG3 0.06 0.08 -0.44 -0.04 2.34 2.01 2b3qB1 TYR 143 H 0.22 0.17 0.07 -0.55 8.29 8.20 2b3qB1 TYR 143 HA 0.12 0.10 0.67 -0.75 4.56 4.69 2b3qB1 TYR 143 HB2 0.08 0.02 0.09 -0.04 3.06 3.21 2b3qB1 TYR 143 HB3 0.06 0.01 0.23 -0.04 2.98 3.23 2b3qB1 TYR 143 HD2 0.09 -0.02 0.01 -0.04 7.15 7.19 2b3qB1 TYR 143 HE2 -0.01 -0.08 -0.16 -0.04 6.85 6.55 2b3qB1 ASN 144 H 0.05 0.52 0.08 -0.55 8.53 8.64 2b3qB1 ASN 144 HA -0.11 0.07 0.51 -0.75 4.76 4.47 2b3qB1 ASN 144 HB2 0.03 -0.02 0.16 -0.04 2.88 3.01 2b3qB1 ASN 144 HB3 0.02 0.16 -0.07 -0.04 2.79 2.86 2b3qB1 ASN 144 HD21 0.05 -0.01 -0.13 -0.04 7.03 6.90 2b3qB1 ASN 144 HD22 0.04 0.05 -0.11 -0.04 7.74 7.68 2b3qB1 TYR 145 H 0.10 0.33 0.24 -0.55 8.29 8.41 2b3qB1 TYR 145 HA 0.08 0.08 0.68 -0.75 4.56 4.65 2b3qB1 TYR 145 HB2 0.01 -0.08 -0.40 -0.04 3.06 2.54 2b3qB1 TYR 145 HB3 0.03 0.09 -0.16 -0.04 2.98 2.90 2b3qB1 TYR 145 HD2 0.13 0.12 -0.01 -0.04 7.15 7.34 2b3qB1 TYR 145 HE2 0.14 0.14 -0.05 -0.04 6.85 7.04 2b3qB1 ASN 146 H -0.19 0.13 0.17 -0.55 8.53 8.09 2b3qB1 ASN 146 HA -0.00 0.22 1.03 -0.75 4.76 5.25 2b3qB1 ASN 146 HB2 -0.27 0.03 0.10 -0.04 2.88 2.70 2b3qB1 ASN 146 HB3 -0.18 -0.04 0.22 -0.04 2.79 2.75 2b3qB1 ASN 146 HD21 -0.02 -0.02 -0.09 -0.04 7.03 6.87 2b3qB1 ASN 146 HD22 -0.03 0.06 0.00 -0.04 7.74 7.73 2b3qB1 SER 147 H -0.15 0.09 0.23 -0.55 8.46 8.08 2b3qB1 SER 147 HA 0.01 0.25 0.84 -0.75 4.49 4.84 2b3qB1 SER 147 HB2 -0.10 -0.07 0.15 -0.04 3.95 3.89 2b3qB1 SER 147 HB3 -0.05 0.07 0.06 -0.04 3.93 3.98 2b3qB1 HIS 148 H 0.05 0.59 0.40 -0.55 8.41 8.91 2b3qB1 HIS 148 HA -0.05 0.13 0.76 -0.75 4.63 4.71 2b3qB1 HIS 148 HB2 -0.09 -0.01 -0.09 -0.04 3.26 3.04 2b3qB1 HIS 148 HB3 -0.05 -0.03 0.07 -0.04 3.20 3.15 2b3qB1 HIS 148 HD2 -0.05 0.23 0.17 -0.04 6.97 7.28 2b3qB1 HIS 148 HE1 -0.51 -0.12 -0.05 -0.04 7.75 7.03 2b3qB1 ASN 149 H -0.03 0.20 0.19 -0.55 8.53 8.34 2b3qB1 ASN 149 HA -0.12 0.31 0.97 -0.75 4.76 5.16 2b3qB1 ASN 149 HB2 -0.41 -0.02 0.14 -0.04 2.88 2.54 2b3qB1 ASN 149 HB3 -0.90 -0.00 -0.10 -0.04 2.79 1.75 2b3qB1 ASN 149 HD21 -0.14 0.02 -0.08 -0.04 7.03 6.78 2b3qB1 ASN 149 HD22 -0.28 -0.00 -0.04 -0.04 7.74 7.37 2b3qB1 VAL 150 H -0.22 0.51 0.22 -0.55 8.24 8.21 2b3qB1 VAL 150 HA -0.33 0.18 0.83 -0.75 4.13 4.04 2b3qB1 VAL 150 HB -0.25 -0.08 0.20 -0.04 2.12 1.95 2b3qB1 VAL 150 HG13 -0.17 0.01 -0.22 -0.04 0.97 0.56 2b3qB1 VAL 150 HG23 -0.98 0.02 -0.15 -0.04 0.95 -0.19 2b3qB1 TYR 151 H 0.01 0.39 0.26 -0.55 8.29 8.40 2b3qB1 TYR 151 HA 0.06 0.16 0.80 -0.75 4.56 4.83 2b3qB1 TYR 151 HB2 0.06 0.04 0.29 -0.04 3.06 3.41 2b3qB1 TYR 151 HB3 0.04 0.04 0.08 -0.04 2.98 3.09 2b3qB1 TYR 151 HD2 0.05 0.11 0.05 -0.04 7.15 7.32 2b3qB1 TYR 151 HE2 -0.23 -0.02 -0.01 -0.04 6.85 6.55 2b3qB1 ILE 152 H -0.04 0.74 0.53 -0.55 8.25 8.93 2b3qB1 ILE 152 HA 0.03 0.35 1.21 -0.75 4.18 5.01 2b3qB1 ILE 152 HB -0.51 -0.02 0.05 -0.04 1.89 1.37 2b3qB1 ILE 152 HG12 0.05 0.01 -0.19 -0.04 1.49 1.32 2b3qB1 ILE 152 HG13 -0.07 0.04 -0.27 -0.04 1.21 0.86 2b3qB1 ILE 152 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.76 2b3qB1 ILE 152 HD13 0.18 -0.02 -0.12 -0.04 0.88 0.88 2b3qB1 THR 153 H -0.00 0.62 0.43 -0.55 8.28 8.78 2b3qB1 THR 153 HA 0.05 0.15 0.72 -0.75 4.39 4.56 2b3qB1 THR 153 HB 0.03 0.03 0.07 -0.04 4.32 4.40 2b3qB1 THR 153 HG23 0.06 -0.02 -0.19 -0.04 1.22 1.03 2b3qB1 ALA 154 H 0.02 0.18 0.13 -0.55 8.40 8.18 2b3qB1 ALA 154 HA -0.10 0.16 0.68 -0.75 4.34 4.32 2b3qB1 ALA 154 HB3 -0.02 0.06 0.11 -0.04 1.41 1.52 2b3qB1 ASP 155 H -0.11 0.72 0.04 -0.55 8.40 8.50 2b3qB1 ASP 155 HA -0.03 0.15 0.74 -0.75 4.63 4.75 2b3qB1 ASP 155 HB2 -0.07 0.07 -0.28 -0.04 2.71 2.39 2b3qB1 ASP 155 HB3 -0.09 -0.06 -0.10 -0.04 2.70 2.41 2b3qB1 LYS 156 H -0.02 0.22 -0.16 -0.55 8.42 7.91 2b3qB1 LYS 156 HA -0.02 0.11 0.34 -0.75 4.32 3.99 2b3qB1 LYS 156 HB2 -0.00 -0.07 0.09 -0.04 1.87 1.84 2b3qB1 LYS 156 HB3 -0.00 0.07 -0.01 -0.04 1.79 1.81 2b3qB1 LYS 156 HG2 -0.01 0.05 0.04 -0.04 1.46 1.50 2b3qB1 LYS 156 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.42 2b3qB1 LYS 156 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 2b3qB1 LYS 156 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2b3qB1 LYS 156 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 2b3qB1 LYS 156 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 2b3qB1 GLN 157 H -0.00 0.06 -0.17 -0.55 8.47 7.80 2b3qB1 GLN 157 HA 0.00 0.11 0.44 -0.75 4.36 4.15 2b3qB1 GLN 157 HB2 0.00 0.00 0.02 -0.04 2.15 2.13 2b3qB1 GLN 157 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 2b3qB1 GLN 157 HG2 0.00 -0.09 0.05 -0.04 2.40 2.32 2b3qB1 GLN 157 HG3 0.00 0.03 0.01 -0.04 2.39 2.40 2b3qB1 GLN 157 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 2b3qB1 GLN 157 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.62 2b3qB1 LYS 158 H -0.01 0.16 -0.11 -0.55 8.42 7.91 2b3qB1 LYS 158 HA 0.01 0.12 0.56 -0.75 4.32 4.25 2b3qB1 ASN 159 H -0.01 0.20 -0.66 -0.55 8.53 7.52 2b3qB1 ASN 159 HA 0.00 -0.01 0.27 -0.75 4.76 4.27 2b3qB1 ASN 159 HB2 0.02 0.01 -0.11 -0.04 2.88 2.76 2b3qB1 ASN 159 HB3 0.05 0.17 0.05 -0.04 2.79 3.02 2b3qB1 ASN 159 HD21 0.06 -0.08 0.10 -0.04 7.03 7.06 2b3qB1 ASN 159 HD22 0.07 0.10 0.07 -0.04 7.74 7.93 2b3qB1 GLY 160 H -0.09 0.10 -0.36 -0.55 8.43 7.53 2b3qB1 GLY 160 HA2 -0.42 0.15 0.79 -0.51 4.01 4.01 2b3qB1 GLY 160 HA3 -0.25 0.34 0.51 -0.51 4.01 4.09 2b3qB1 ILE 161 H -0.46 0.57 0.38 -0.55 8.25 8.20 2b3qB1 ILE 161 HA -0.23 0.06 0.91 -0.75 4.18 4.16 2b3qB1 ILE 161 HB -0.25 0.06 0.11 -0.04 1.89 1.77 2b3qB1 ILE 161 HG12 -0.96 0.00 -0.06 -0.04 1.49 0.44 2b3qB1 ILE 161 HG13 -0.31 -0.05 -0.32 -0.04 1.21 0.48 2b3qB1 ILE 161 HG23 -0.66 -0.02 -0.26 -0.04 0.93 -0.05 2b3qB1 ILE 161 HD13 -0.43 -0.01 -0.14 -0.04 0.88 0.26 2b3qB1 LYS 162 H -0.09 0.70 0.41 -0.55 8.42 8.89 2b3qB1 LYS 162 HA -0.09 0.22 0.89 -0.75 4.32 4.59 2b3qB1 LYS 162 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 2b3qB1 LYS 162 HB3 0.05 0.02 0.08 -0.04 1.79 1.91 2b3qB1 LYS 162 HG2 -0.03 0.11 0.17 -0.04 1.46 1.68 2b3qB1 LYS 162 HG3 -0.02 -0.08 -0.26 -0.04 1.46 1.05 2b3qB1 LYS 162 HD2 0.06 -0.02 -0.05 -0.04 1.69 1.63 2b3qB1 LYS 162 HD3 0.18 0.00 0.00 -0.04 1.68 1.83 2b3qB1 LYS 162 HE2 0.18 0.03 -0.01 -0.04 2.99 3.15 2b3qB1 LYS 162 HE3 0.06 -0.05 -0.04 -0.04 2.99 2.92 2b3qB1 ALA 163 H -0.01 0.47 0.32 -0.55 8.40 8.64 2b3qB1 ALA 163 HA 0.12 0.50 1.00 -0.75 4.34 5.21 2b3qB1 ALA 163 HB3 0.18 -0.04 -0.14 -0.04 1.41 1.37 2b3qB1 ASN 164 H 0.27 0.45 0.33 -0.55 8.53 9.04 2b3qB1 ASN 164 HA 0.14 0.37 1.06 -0.75 4.76 5.57 2b3qB1 ASN 164 HB2 0.17 -0.03 0.14 -0.04 2.88 3.11 2b3qB1 ASN 164 HB3 0.12 -0.02 0.10 -0.04 2.79 2.95 2b3qB1 ASN 164 HD21 0.15 0.01 -0.12 -0.04 7.03 7.03 2b3qB1 ASN 164 HD22 0.12 0.01 -0.15 -0.04 7.74 7.68 2b3qB1 PHE 165 H -0.11 0.54 0.41 -0.55 8.34 8.63 2b3qB1 PHE 165 HA 0.09 0.08 0.54 -0.75 4.62 4.58 2b3qB1 PHE 165 HB2 -0.03 -0.01 0.11 -0.04 3.15 3.18 2b3qB1 PHE 165 HB3 0.01 0.17 0.21 -0.04 3.06 3.41 2b3qB1 PHE 165 HD2 -0.14 -0.03 -0.43 -0.04 7.28 6.64 2b3qB1 PHE 165 HE2 -0.31 0.00 -0.23 -0.04 7.38 6.80 2b3qB1 PHE 165 HZ -0.06 0.05 -0.20 -0.04 7.32 7.07 2b3qB1 LYS 166 H 0.18 0.23 0.21 -0.55 8.42 8.49 2b3qB1 LYS 166 HA -0.01 0.30 1.13 -0.75 4.32 4.99 2b3qB1 LYS 166 HB2 0.06 -0.02 0.14 -0.04 1.87 2.01 2b3qB1 LYS 166 HB3 0.02 0.03 -0.08 -0.04 1.79 1.72 2b3qB1 LYS 166 HG2 -0.02 0.00 -0.05 -0.04 1.46 1.35 2b3qB1 LYS 166 HG3 0.02 -0.04 -0.14 -0.04 1.46 1.26 2b3qB1 LYS 166 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2b3qB1 LYS 166 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 2b3qB1 LYS 166 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2b3qB1 LYS 166 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 2b3qB1 ILE 167 H -0.05 0.58 0.30 -0.55 8.25 8.53 2b3qB1 ILE 167 HA -0.54 0.14 0.68 -0.75 4.18 3.71 2b3qB1 ILE 167 HB -0.20 -0.02 0.09 -0.04 1.89 1.72 2b3qB1 ILE 167 HG12 -0.56 -0.00 -0.14 -0.04 1.49 0.74 2b3qB1 ILE 167 HG13 -0.21 -0.01 -0.10 -0.04 1.21 0.85 2b3qB1 ILE 167 HG23 -0.95 -0.01 -0.27 -0.04 0.93 -0.34 2b3qB1 ILE 167 HD13 -0.79 0.02 -0.14 -0.04 0.88 -0.07 2b3qB1 ARG 168 H 0.30 0.20 0.07 -0.55 8.46 8.49 2b3qB1 ARG 168 HA -0.03 0.21 0.84 -0.75 4.34 4.60 2b3qB1 ARG 168 HB2 -0.01 -0.02 0.17 -0.04 1.90 2.00 2b3qB1 ARG 168 HB3 -0.01 0.01 -0.05 -0.04 1.80 1.70 2b3qB1 ARG 168 HG2 0.02 0.01 -0.17 -0.04 1.67 1.49 2b3qB1 ARG 168 HG3 0.09 0.05 -0.07 -0.04 1.67 1.70 2b3qB1 ARG 168 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2b3qB1 ARG 168 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.16 2b3qB1 HIS 169 H 0.00 0.70 0.12 -0.55 8.41 8.69 2b3qB1 HIS 169 HA -0.04 0.10 0.68 -0.75 4.63 4.62 2b3qB1 HIS 169 HB2 0.07 0.00 0.10 -0.04 3.26 3.39 2b3qB1 HIS 169 HB3 0.06 -0.01 -0.07 -0.04 3.20 3.14 2b3qB1 HIS 169 HD2 0.05 0.08 -0.09 -0.04 6.97 6.97 2b3qB1 HIS 169 HE1 0.20 -0.00 -0.13 -0.04 7.75 7.78 2b3qB1 ASN 170 H 0.07 0.19 0.12 -0.55 8.53 8.36 2b3qB1 ASN 170 HA 0.05 0.12 0.70 -0.75 4.76 4.87 2b3qB1 ASN 170 HB2 0.04 -0.06 0.08 -0.04 2.88 2.90 2b3qB1 ASN 170 HB3 0.03 0.12 -0.03 -0.04 2.79 2.88 2b3qB1 ASN 170 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.93 2b3qB1 ASN 170 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.63 2b3qB1 ILE 171 H 0.05 0.67 0.30 -0.55 8.25 8.72 2b3qB1 ILE 171 HA 0.05 0.13 0.70 -0.75 4.18 4.31 2b3qB1 ILE 171 HB 0.03 -0.13 0.03 -0.04 1.89 1.78 2b3qB1 ILE 171 HG12 0.05 -0.01 -0.11 -0.04 1.49 1.38 2b3qB1 ILE 171 HG13 0.04 -0.02 -0.14 -0.04 1.21 1.05 2b3qB1 ILE 171 HG23 0.03 -0.03 0.01 -0.04 0.93 0.90 2b3qB1 ILE 171 HD13 0.05 -0.00 -0.23 -0.04 0.88 0.65 2b3qB1 GLU 172 H 0.04 0.74 0.27 -0.55 8.60 9.11 2b3qB1 GLU 172 HA 0.04 0.07 0.36 -0.75 4.29 4.00 2b3qB1 GLU 172 HB2 0.03 -0.01 0.04 -0.04 2.09 2.12 2b3qB1 GLU 172 HB3 0.04 0.07 0.02 -0.04 1.99 2.08 2b3qB1 GLU 172 HG2 0.03 0.36 0.24 -0.04 2.34 2.93 2b3qB1 GLU 172 HG3 0.03 -0.12 -0.00 -0.04 2.34 2.20 2b3qB1 ASP 173 H 0.03 0.01 -0.24 -0.55 8.40 7.64 2b3qB1 ASP 173 HA 0.02 0.18 0.56 -0.75 4.63 4.64 2b3qB1 ASP 173 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 2b3qB1 ASP 173 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 2b3qB1 GLY 174 H 0.03 0.31 -0.33 -0.55 8.43 7.89 2b3qB1 GLY 174 HA2 0.02 0.06 0.26 -0.51 4.01 3.84 2b3qB1 GLY 174 HA3 0.02 0.19 0.87 -0.51 4.01 4.58 2b3qB1 SER 175 H 0.02 -0.07 -0.08 -0.55 8.46 7.79 2b3qB1 SER 175 HA 0.02 0.20 0.59 -0.75 4.49 4.55 2b3qB1 SER 175 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 2b3qB1 SER 175 HB3 0.02 0.06 -0.00 -0.04 3.93 3.96 2b3qB1 VAL 176 H 0.02 0.20 0.10 -0.55 8.24 8.01 2b3qB1 VAL 176 HA 0.04 0.18 1.07 -0.75 4.13 4.67 2b3qB1 VAL 176 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 2b3qB1 VAL 176 HG13 0.02 -0.00 -0.38 -0.04 0.97 0.56 2b3qB1 VAL 176 HG23 0.01 0.01 -0.23 -0.04 0.95 0.70 2b3qB1 GLN 177 H 0.09 0.58 0.23 -0.55 8.47 8.81 2b3qB1 GLN 177 HA 0.08 0.04 0.57 -0.75 4.36 4.30 2b3qB1 GLN 177 HB2 0.09 -0.07 0.03 -0.04 2.15 2.16 2b3qB1 GLN 177 HB3 0.17 0.06 0.13 -0.04 2.02 2.34 2b3qB1 GLN 177 HG2 0.15 -0.09 -0.10 -0.04 2.40 2.33 2b3qB1 GLN 177 HG3 0.29 0.05 -0.32 -0.04 2.39 2.36 2b3qB1 GLN 177 HE21 0.11 0.39 0.05 -0.04 6.97 7.48 2b3qB1 GLN 177 HE22 0.17 0.16 0.10 -0.04 7.69 8.08 2b3qB1 LEU 178 H 0.07 0.14 0.27 -0.55 8.37 8.30 2b3qB1 LEU 178 HA 0.02 0.35 1.00 -0.75 4.35 4.97 2b3qB1 LEU 178 HB2 0.01 -0.09 0.16 -0.04 1.64 1.68 2b3qB1 LEU 178 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 2b3qB1 LEU 178 HG 0.02 0.09 0.03 -0.04 1.64 1.74 2b3qB1 LEU 178 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 2b3qB1 LEU 178 HD23 0.01 0.01 -0.22 -0.04 0.89 0.65 2b3qB1 ALA 179 H -0.05 0.60 0.28 -0.55 8.40 8.69 2b3qB1 ALA 179 HA -0.37 0.20 0.91 -0.75 4.34 4.32 2b3qB1 ALA 179 HB3 -0.29 -0.02 -0.05 -0.04 1.41 1.01 2b3qB1 ASP 180 H -0.24 1.05 0.35 -0.55 8.40 9.01 2b3qB1 ASP 180 HA -0.09 0.05 0.72 -0.75 4.63 4.57 2b3qB1 ASP 180 HB2 -0.10 0.02 0.19 -0.04 2.71 2.78 2b3qB1 ASP 180 HB3 -0.13 -0.08 0.24 -0.04 2.70 2.68 2b3qB1 HIS 181 H -0.15 0.69 0.50 -0.55 8.41 8.91 2b3qB1 HIS 181 HA -0.27 0.17 1.10 -0.75 4.63 4.88 2b3qB1 HIS 181 HB2 -1.53 0.14 0.18 -0.04 3.26 2.02 2b3qB1 HIS 181 HB3 -1.13 -0.01 -0.13 -0.04 3.20 1.88 2b3qB1 HIS 181 HD2 -0.10 0.03 -0.21 -0.04 6.97 6.65 2b3qB1 HIS 181 HE1 -0.15 -0.05 -0.12 -0.04 7.75 7.39 2b3qB1 TYR 182 H -0.04 0.35 0.24 -0.55 8.29 8.29 2b3qB1 TYR 182 HA -0.04 0.21 1.10 -0.75 4.56 5.08 2b3qB1 TYR 182 HB2 -0.05 -0.01 0.09 -0.04 3.06 3.04 2b3qB1 TYR 182 HB3 -0.05 -0.01 0.30 -0.04 2.98 3.17 2b3qB1 TYR 182 HD2 -0.01 -0.02 0.06 -0.04 7.15 7.14 2b3qB1 TYR 182 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 2b3qB1 GLN 183 H -0.17 0.64 0.39 -0.55 8.47 8.79 2b3qB1 GLN 183 HA -0.22 0.38 1.24 -0.75 4.36 5.00 2b3qB1 GLN 183 HB2 0.12 -0.06 -0.18 -0.04 2.15 1.99 2b3qB1 GLN 183 HB3 0.06 -0.11 0.05 -0.04 2.02 1.97 2b3qB1 GLN 183 HG2 0.03 -0.01 -0.16 -0.04 2.40 2.22 2b3qB1 GLN 183 HG3 0.07 0.08 -0.05 -0.04 2.39 2.45 2b3qB1 GLN 183 HE21 0.18 -0.03 -0.16 -0.04 6.97 6.92 2b3qB1 GLN 183 HE22 0.16 0.02 -0.19 -0.04 7.69 7.64 2b3qB1 GLN 184 H -0.13 0.60 0.37 -0.55 8.47 8.76 2b3qB1 GLN 184 HA -0.15 0.21 0.97 -0.75 4.36 4.64 2b3qB1 GLN 184 HB2 -0.34 -0.02 -0.21 -0.04 2.15 1.55 2b3qB1 GLN 184 HB3 -0.11 -0.05 0.12 -0.04 2.02 1.94 2b3qB1 GLN 184 HG2 -0.04 0.03 -0.13 -0.04 2.40 2.23 2b3qB1 GLN 184 HG3 -0.06 0.04 0.09 -0.04 2.39 2.42 2b3qB1 GLN 184 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.90 2b3qB1 GLN 184 HE22 0.02 0.05 -0.08 -0.04 7.69 7.63 2b3qB1 ASN 185 H -0.15 0.60 0.33 -0.55 8.53 8.76 2b3qB1 ASN 185 HA 0.03 0.44 1.24 -0.75 4.76 5.72 2b3qB1 ASN 185 HB2 -0.30 -0.10 0.03 -0.04 2.88 2.47 2b3qB1 ASN 185 HB3 -0.12 0.04 -0.06 -0.04 2.79 2.61 2b3qB1 ASN 185 HD21 0.19 -0.04 -0.12 -0.04 7.03 7.01 2b3qB1 ASN 185 HD22 -0.27 0.06 -0.18 -0.04 7.74 7.31 2b3qB1 THR 186 H 0.15 0.59 0.37 -0.55 8.28 8.84 2b3qB1 THR 186 HA 0.08 0.22 0.92 -0.75 4.39 4.85 2b3qB1 THR 186 HB 0.09 -0.10 0.08 -0.04 4.32 4.35 2b3qB1 THR 186 HG23 0.07 0.13 -0.01 -0.04 1.22 1.38 2b3qB1 PRO 187 HA 0.23 0.08 0.72 -0.51 4.44 4.96 2b3qB1 PRO 187 HB2 0.08 0.11 0.08 -0.04 2.28 2.51 2b3qB1 PRO 187 HB3 0.12 -0.05 0.13 -0.04 2.02 2.17 2b3qB1 PRO 187 HG2 0.10 0.03 0.09 -0.04 2.03 2.22 2b3qB1 PRO 187 HG3 0.14 0.10 0.13 -0.04 2.03 2.35 2b3qB1 PRO 187 HD2 0.13 0.17 0.19 -0.04 3.68 4.13 2b3qB1 PRO 187 HD3 0.36 0.15 0.21 -0.04 3.65 4.33 2b3qB1 ILE 188 H 0.10 0.63 0.28 -0.55 8.25 8.70 2b3qB1 ILE 188 HA 0.07 0.09 0.64 -0.75 4.18 4.23 2b3qB1 ILE 188 HB 0.04 0.11 -0.28 -0.04 1.89 1.72 2b3qB1 ILE 188 HG12 0.07 -0.03 -0.15 -0.04 1.49 1.34 2b3qB1 ILE 188 HG13 0.10 -0.12 -0.31 -0.04 1.21 0.83 2b3qB1 ILE 188 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 2b3qB1 ILE 188 HD13 0.01 0.02 -0.14 -0.04 0.88 0.73 2b3qB1 GLY 189 H 0.04 0.12 0.07 -0.55 8.43 8.11 2b3qB1 GLY 189 HA2 0.02 0.08 0.65 -0.51 4.01 4.25 2b3qB1 GLY 189 HA3 0.02 -0.03 0.33 -0.51 4.01 3.82 2b3qB1 ASP 190 H 0.02 0.06 0.16 -0.55 8.40 8.09 2b3qB1 ASP 190 HA 0.02 0.20 0.49 -0.75 4.63 4.59 2b3qB1 ASP 190 HB2 0.01 -0.04 0.02 -0.04 2.71 2.66 2b3qB1 ASP 190 HB3 0.01 0.00 0.11 -0.04 2.70 2.78 2b3qB1 GLY 191 H 0.01 -0.10 -0.22 -0.55 8.43 7.58 2b3qB1 GLY 191 HA2 0.00 0.02 0.40 -0.51 4.01 3.92 2b3qB1 GLY 191 HA3 -0.00 0.01 0.28 -0.51 4.01 3.79 2b3qB1 PRO 192 HA 0.02 0.11 0.59 -0.51 4.44 4.64 2b3qB1 PRO 192 HB2 -0.00 0.05 0.02 -0.04 2.28 2.31 2b3qB1 PRO 192 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 2b3qB1 PRO 192 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 2b3qB1 PRO 192 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 2b3qB1 PRO 192 HD2 -0.00 0.03 0.24 -0.04 3.68 3.90 2b3qB1 PRO 192 HD3 0.00 0.11 0.19 -0.04 3.65 3.91 2b3qB1 VAL 193 H 0.03 0.15 0.17 -0.55 8.24 8.04 2b3qB1 VAL 193 HA -0.04 0.24 0.82 -0.75 4.13 4.39 2b3qB1 VAL 193 HB -0.10 -0.10 -0.01 -0.04 2.12 1.87 2b3qB1 VAL 193 HG13 -0.02 0.05 -0.22 -0.04 0.97 0.74 2b3qB1 VAL 193 HG23 0.27 0.00 -0.17 -0.04 0.95 1.02 2b3qB1 LEU 194 H -0.05 0.15 0.05 -0.55 8.37 7.97 2b3qB1 LEU 194 HA -0.03 0.11 0.72 -0.75 4.35 4.41 2b3qB1 LEU 194 HB2 -0.08 -0.05 -0.13 -0.04 1.64 1.35 2b3qB1 LEU 194 HB3 -0.09 0.24 -0.18 -0.04 1.64 1.57 2b3qB1 LEU 194 HG -0.08 -0.05 -0.02 -0.04 1.64 1.45 2b3qB1 LEU 194 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.75 2b3qB1 LEU 194 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.72 2b3qB1 LEU 195 H -0.02 0.18 0.11 -0.55 8.37 8.09 2b3qB1 LEU 195 HA -0.01 0.16 0.63 -0.75 4.35 4.37 2b3qB1 LEU 195 HB2 -0.03 -0.04 0.15 -0.04 1.64 1.69 2b3qB1 LEU 195 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.57 2b3qB1 LEU 195 HG 0.01 0.06 -0.07 -0.04 1.64 1.60 2b3qB1 LEU 195 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 2b3qB1 LEU 195 HD23 -0.00 0.03 -0.28 -0.04 0.89 0.60 2b3qB1 PRO 196 HA -0.12 0.08 0.51 -0.51 4.44 4.40 2b3qB1 PRO 196 HB2 0.32 0.36 -0.11 -0.04 2.28 2.80 2b3qB1 PRO 196 HB3 0.18 0.04 0.13 -0.04 2.02 2.33 2b3qB1 PRO 196 HG2 0.10 -0.04 -0.08 -0.04 2.03 1.98 2b3qB1 PRO 196 HG3 0.12 0.05 0.03 -0.04 2.03 2.18 2b3qB1 PRO 196 HD2 -0.06 0.01 0.16 -0.04 3.68 3.75 2b3qB1 PRO 196 HD3 -0.01 0.36 0.20 -0.04 3.65 4.16 2b3qB1 ASP 197 H 0.47 0.05 0.06 -0.55 8.40 8.44 2b3qB1 ASP 197 HA 0.12 0.09 0.62 -0.75 4.63 4.71 2b3qB1 ASP 197 HB2 0.30 0.03 0.03 -0.04 2.71 3.03 2b3qB1 ASP 197 HB3 0.16 -0.11 0.21 -0.04 2.70 2.92 2b3qB1 ASN 198 H 0.14 0.07 0.18 -0.55 8.53 8.37 2b3qB1 ASN 198 HA 0.16 0.39 0.78 -0.75 4.76 5.33 2b3qB1 ASN 198 HB2 0.11 -0.06 0.18 -0.04 2.88 3.07 2b3qB1 ASN 198 HB3 0.12 0.03 0.09 -0.04 2.79 2.99 2b3qB1 ASN 198 HD21 0.05 -0.01 0.05 -0.04 7.03 7.08 2b3qB1 ASN 198 HD22 0.06 -0.02 0.07 -0.04 7.74 7.81 2b3qB1 HIS 199 H 0.10 0.52 0.43 -0.55 8.41 8.92 2b3qB1 HIS 199 HA 0.14 0.00 0.51 -0.75 4.63 4.52 2b3qB1 HIS 199 HB2 -0.11 0.32 0.35 -0.04 3.26 3.78 2b3qB1 HIS 199 HB3 -0.02 0.05 -0.19 -0.04 3.20 3.00 2b3qB1 HIS 199 HD2 -0.17 0.01 -0.06 -0.04 6.97 6.71 2b3qB1 HIS 199 HE1 0.15 0.01 -0.04 -0.04 7.75 7.83 2b3qB1 TYR 200 H -0.16 0.58 0.33 -0.55 8.29 8.50 2b3qB1 TYR 200 HA -0.26 0.34 0.88 -0.75 4.56 4.76 2b3qB1 TYR 200 HB2 -0.53 -0.07 -0.36 -0.04 3.06 2.06 2b3qB1 TYR 200 HB3 -0.15 0.02 -0.34 -0.04 2.98 2.46 2b3qB1 TYR 200 HD2 -0.05 0.01 -0.37 -0.04 7.15 6.70 2b3qB1 TYR 200 HE2 0.00 0.02 -0.09 -0.04 6.85 6.74 2b3qB1 LEU 201 H -0.08 0.42 0.27 -0.55 8.37 8.44 2b3qB1 LEU 201 HA -0.18 0.20 0.90 -0.75 4.35 4.51 2b3qB1 LEU 201 HB2 -0.13 -0.08 0.15 -0.04 1.64 1.54 2b3qB1 LEU 201 HB3 -0.10 0.04 -0.14 -0.04 1.64 1.41 2b3qB1 LEU 201 HG -0.02 -0.01 -0.11 -0.04 1.64 1.46 2b3qB1 LEU 201 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 2b3qB1 LEU 201 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 2b3qB1 SER 202 H -0.11 0.79 0.33 -0.55 8.46 8.93 2b3qB1 SER 202 HA 0.07 0.11 0.80 -0.75 4.49 4.72 2b3qB1 SER 202 HB2 0.18 -0.08 0.08 -0.04 3.95 4.09 2b3qB1 SER 202 HB3 -0.00 0.09 0.27 -0.04 3.93 4.25 2b3qB1 THR 203 H -0.01 0.55 0.41 -0.55 8.28 8.69 2b3qB1 THR 203 HA 0.04 0.42 1.33 -0.75 4.39 5.42 2b3qB1 THR 203 HB -0.02 0.02 -0.05 -0.04 4.32 4.23 2b3qB1 THR 203 HG23 -0.11 -0.01 -0.16 -0.04 1.22 0.90 2b3qB1 GLN 204 H 0.09 0.62 0.39 -0.55 8.47 9.03 2b3qB1 GLN 204 HA 0.11 0.10 0.80 -0.75 4.36 4.62 2b3qB1 GLN 204 HB2 0.17 -0.01 0.07 -0.04 2.15 2.34 2b3qB1 GLN 204 HB3 0.10 0.01 0.01 -0.04 2.02 2.10 2b3qB1 GLN 204 HG2 0.04 -0.03 -0.06 -0.04 2.40 2.30 2b3qB1 GLN 204 HG3 0.06 -0.01 -0.47 -0.04 2.39 1.92 2b3qB1 GLN 204 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.81 2b3qB1 GLN 204 HE22 0.03 0.08 -0.11 -0.04 7.69 7.65 2b3qB1 SER 205 H 0.15 0.27 0.06 -0.55 8.46 8.40 2b3qB1 SER 205 HA 0.00 0.34 1.00 -0.75 4.49 5.07 2b3qB1 SER 205 HB2 -0.01 -0.05 -0.14 -0.04 3.95 3.71 2b3qB1 SER 205 HB3 -0.18 0.01 -0.09 -0.04 3.93 3.64 2b3qB1 ALA 206 H -0.03 0.50 0.27 -0.55 8.40 8.60 2b3qB1 ALA 206 HA 0.02 0.11 0.85 -0.75 4.34 4.56 2b3qB1 ALA 206 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 2b3qB1 LEU 207 H -0.09 0.14 0.15 -0.55 8.37 8.02 2b3qB1 LEU 207 HA -0.12 0.37 1.08 -0.75 4.35 4.93 2b3qB1 LEU 207 HB2 -0.74 0.04 -0.07 -0.04 1.64 0.82 2b3qB1 LEU 207 HB3 -0.54 0.04 0.00 -0.04 1.64 1.10 2b3qB1 LEU 207 HG -0.09 -0.09 -0.22 -0.04 1.64 1.19 2b3qB1 LEU 207 HD13 -0.11 -0.00 -0.22 -0.04 0.93 0.55 2b3qB1 LEU 207 HD23 -0.15 0.01 -0.38 -0.04 0.89 0.33 2b3qB1 SER 208 H -0.01 0.68 0.39 -0.55 8.46 8.98 2b3qB1 SER 208 HA 0.18 0.17 0.70 -0.75 4.49 4.78 2b3qB1 SER 208 HB2 0.04 -0.06 0.18 -0.04 3.95 4.06 2b3qB1 SER 208 HB3 0.03 0.06 -0.15 -0.04 3.93 3.83 2b3qB1 LYS 209 H 0.04 0.25 0.21 -0.55 8.42 8.37 2b3qB1 LYS 209 HA -0.18 0.12 0.92 -0.75 4.32 4.43 2b3qB1 LYS 209 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.77 2b3qB1 LYS 209 HB3 -0.02 0.11 -0.03 -0.04 1.79 1.81 2b3qB1 LYS 209 HG2 -0.09 -0.11 -0.39 -0.04 1.46 0.83 2b3qB1 LYS 209 HG3 -0.18 0.02 -0.06 -0.04 1.46 1.21 2b3qB1 LYS 209 HD2 -0.52 0.02 0.03 -0.04 1.69 1.18 2b3qB1 LYS 209 HD3 -0.57 0.08 0.02 -0.04 1.68 1.16 2b3qB1 LYS 209 HE2 -1.43 -0.05 -0.03 -0.04 2.99 1.44 2b3qB1 LYS 209 HE3 -0.46 -0.02 0.01 -0.04 2.99 2.48 2b3qB1 ASP 210 H 0.65 0.21 0.12 -0.55 8.40 8.83 2b3qB1 ASP 210 HA 0.06 0.19 0.74 -0.75 4.63 4.86 2b3qB1 ASP 210 HB2 0.07 0.05 0.05 -0.04 2.71 2.84 2b3qB1 ASP 210 HB3 0.03 0.02 0.17 -0.04 2.70 2.88 2b3qB1 PRO 211 HA 0.03 0.12 0.26 -0.51 4.44 4.34 2b3qB1 PRO 211 HB2 0.01 0.04 -0.11 -0.04 2.28 2.17 2b3qB1 PRO 211 HB3 0.01 0.04 0.08 -0.04 2.02 2.12 2b3qB1 PRO 211 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 2b3qB1 PRO 211 HG3 0.01 0.07 0.09 -0.04 2.03 2.17 2b3qB1 PRO 211 HD2 0.01 0.04 0.24 -0.04 3.68 3.94 2b3qB1 PRO 211 HD3 0.03 0.34 0.29 -0.04 3.65 4.27 2b3qB1 ASN 212 H -0.01 0.03 -0.29 -0.55 8.53 7.72 2b3qB1 ASN 212 HA -0.02 0.17 0.53 -0.75 4.76 4.68 2b3qB1 ASN 212 HB2 -0.03 -0.03 -0.01 -0.04 2.88 2.77 2b3qB1 ASN 212 HB3 -0.03 0.01 0.07 -0.04 2.79 2.80 2b3qB1 ASN 212 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 2b3qB1 ASN 212 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 2b3qB1 GLU 213 H -0.08 0.29 -0.38 -0.55 8.60 7.89 2b3qB1 GLU 213 HA -0.15 0.01 0.61 -0.75 4.29 4.01 2b3qB1 GLU 213 HB2 -0.31 -0.08 0.04 -0.04 2.09 1.70 2b3qB1 GLU 213 HB3 -0.64 0.13 0.18 -0.04 1.99 1.62 2b3qB1 GLU 213 HG2 -1.24 -0.02 -0.08 -0.04 2.34 0.95 2b3qB1 GLU 213 HG3 -0.64 0.17 -0.31 -0.04 2.34 1.52 2b3qB1 LYS 214 H -0.09 0.08 0.19 -0.55 8.42 8.05 2b3qB1 LYS 214 HA -0.02 0.22 0.67 -0.75 4.32 4.44 2b3qB1 LYS 214 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.85 2b3qB1 LYS 214 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.78 2b3qB1 LYS 214 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.39 2b3qB1 LYS 214 HG3 -0.03 0.11 -0.08 -0.04 1.46 1.42 2b3qB1 LYS 214 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2b3qB1 LYS 214 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2b3qB1 LYS 214 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2b3qB1 LYS 214 HE3 -0.01 0.05 0.00 -0.04 2.99 2.99 2b3qB1 ARG 215 H -0.08 -0.05 -0.04 -0.55 8.46 7.74 2b3qB1 ARG 215 HA 0.05 0.10 0.53 -0.75 4.34 4.26 2b3qB1 ARG 215 HB2 -0.01 -0.04 -0.03 -0.04 1.90 1.78 2b3qB1 ARG 215 HB3 0.09 0.09 0.06 -0.04 1.80 1.99 2b3qB1 ARG 215 HG2 0.03 0.04 0.02 -0.04 1.67 1.72 2b3qB1 ARG 215 HG3 -0.01 -0.09 0.01 -0.04 1.67 1.55 2b3qB1 ARG 215 HD2 0.05 0.04 -0.05 -0.04 3.22 3.22 2b3qB1 ARG 215 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 2b3qB1 ASP 216 H 0.15 0.12 0.13 -0.55 8.40 8.26 2b3qB1 ASP 216 HA 0.28 0.10 0.54 -0.75 4.63 4.80 2b3qB1 ASP 216 HB2 0.15 -0.02 0.08 -0.04 2.71 2.88 2b3qB1 ASP 216 HB3 0.27 0.05 0.14 -0.04 2.70 3.12 2b3qB1 HIS 217 H 0.25 0.23 0.24 -0.55 8.41 8.59 2b3qB1 HIS 217 HA -0.09 0.06 0.76 -0.75 4.63 4.61 2b3qB1 HIS 217 HB2 -0.16 0.24 0.26 -0.04 3.26 3.57 2b3qB1 HIS 217 HB3 -0.00 -0.06 -0.30 -0.04 3.20 2.79 2b3qB1 HIS 217 HD2 -0.11 -0.02 -0.08 -0.04 6.97 6.72 2b3qB1 HIS 217 HE1 -0.05 0.15 0.05 -0.04 7.75 7.86 2b3qB1 MET 218 H -0.48 0.59 0.30 -0.55 8.47 8.33 2b3qB1 MET 218 HA -0.57 0.20 0.85 -0.75 4.52 4.25 2b3qB1 MET 218 HB2 -1.59 0.02 -0.14 -0.04 2.15 0.40 2b3qB1 MET 218 HB3 -0.89 -0.07 -0.01 -0.04 2.03 1.02 2b3qB1 MET 218 HG2 -0.05 -0.00 -0.49 -0.04 2.63 2.04 2b3qB1 MET 218 HG3 -0.08 0.07 -0.04 -0.04 2.56 2.46 2b3qB1 MET 218 HE3 -0.05 -0.01 -0.24 -0.04 2.10 1.76 2b3qB1 VAL 219 H -0.14 0.67 0.33 -0.55 8.24 8.56 2b3qB1 VAL 219 HA -0.07 0.18 0.98 -0.75 4.13 4.46 2b3qB1 VAL 219 HB -0.03 -0.10 -0.20 -0.04 2.12 1.75 2b3qB1 VAL 219 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.75 2b3qB1 VAL 219 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.76 2b3qB1 LEU 220 H -0.07 0.77 0.39 -0.55 8.37 8.92 2b3qB1 LEU 220 HA -0.05 0.35 1.07 -0.75 4.35 4.96 2b3qB1 LEU 220 HB2 0.03 -0.03 -0.30 -0.04 1.64 1.30 2b3qB1 LEU 220 HB3 0.11 0.01 -0.06 -0.04 1.64 1.66 2b3qB1 LEU 220 HG -0.06 0.03 -0.15 -0.04 1.64 1.42 2b3qB1 LEU 220 HD13 -0.08 -0.01 -0.23 -0.04 0.93 0.57 2b3qB1 LEU 220 HD23 0.01 -0.01 -0.45 -0.04 0.89 0.39 2b3qB1 LEU 221 H -0.06 0.50 0.33 -0.55 8.37 8.59 2b3qB1 LEU 221 HA -0.16 0.34 1.03 -0.75 4.35 4.80 2b3qB1 LEU 221 HB2 -0.08 -0.04 -0.01 -0.04 1.64 1.47 2b3qB1 LEU 221 HB3 -0.05 -0.05 0.12 -0.04 1.64 1.61 2b3qB1 LEU 221 HG -0.36 0.13 0.08 -0.04 1.64 1.45 2b3qB1 LEU 221 HD13 -0.10 -0.01 0.00 -0.04 0.93 0.77 2b3qB1 LEU 221 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.71 2b3qB1 GLU 222 H -0.29 0.51 0.33 -0.55 8.60 8.60 2b3qB1 GLU 222 HA -0.08 0.29 1.05 -0.75 4.29 4.79 2b3qB1 GLU 222 HB2 -0.08 -0.02 -0.20 -0.04 2.09 1.75 2b3qB1 GLU 222 HB3 -0.11 -0.07 -0.08 -0.04 1.99 1.69 2b3qB1 GLU 222 HG2 -0.03 0.02 -0.45 -0.04 2.34 1.84 2b3qB1 GLU 222 HG3 -0.02 0.08 -0.09 -0.04 2.34 2.26 2b3qB1 PHE 223 H 0.10 0.56 0.32 -0.55 8.34 8.77 2b3qB1 PHE 223 HA 0.02 0.46 1.04 -0.75 4.62 5.38 2b3qB1 PHE 223 HB2 0.01 -0.10 0.12 -0.04 3.15 3.14 2b3qB1 PHE 223 HB3 0.02 0.04 0.02 -0.04 3.06 3.09 2b3qB1 PHE 223 HD2 0.03 0.10 -0.12 -0.04 7.28 7.25 2b3qB1 PHE 223 HE2 0.02 -0.02 -0.10 -0.04 7.38 7.23 2b3qB1 PHE 223 HZ -0.01 -0.04 -0.07 -0.04 7.32 7.16 2b3qB1 VAL 224 H 0.14 0.84 0.31 -0.55 8.24 8.98 2b3qB1 VAL 224 HA 0.04 0.32 1.08 -0.75 4.13 4.81 2b3qB1 VAL 224 HB 0.02 -0.02 -0.01 -0.04 2.12 2.07 2b3qB1 VAL 224 HG13 -0.06 -0.02 -0.30 -0.04 0.97 0.56 2b3qB1 VAL 224 HG23 -0.00 -0.01 -0.33 -0.04 0.95 0.56 2b3qB1 THR 225 H -0.02 0.60 0.27 -0.55 8.28 8.59 2b3qB1 THR 225 HA -0.05 0.23 1.07 -0.75 4.39 4.89 2b3qB1 THR 225 HB -0.04 -0.08 0.12 -0.04 4.32 4.28 2b3qB1 THR 225 HG23 -0.06 0.05 0.02 -0.04 1.22 1.19 2b3qB1 ALA 226 H -0.28 0.68 0.27 -0.55 8.40 8.53 2b3qB1 ALA 226 HA -0.33 0.10 0.93 -0.75 4.34 4.28 2b3qB1 ALA 226 HB3 -0.84 -0.01 0.05 -0.04 1.41 0.57 2b3qB1 ALA 227 H -0.56 0.76 0.47 -0.55 8.40 8.52 2b3qB1 ALA 227 HA -0.21 0.16 0.68 -0.75 4.34 4.22 2b3qB1 ALA 227 HB3 -0.41 -0.02 0.02 -0.04 1.41 0.96 2b3qB1 GLY 228 H -0.09 0.18 0.08 -0.55 8.43 8.06 2b3qB1 GLY 228 HA2 0.27 0.01 0.38 -0.51 4.01 4.16 2b3qB1 GLY 228 HA3 0.11 0.12 0.87 -0.51 4.01 4.60 2b3qB1 ILE 229 H -0.04 0.15 -0.39 -0.55 8.25 7.42 2b3qB1 ILE 229 HA 0.05 0.16 0.85 -0.75 4.18 4.48 2b3qB1 ILE 229 HB -0.18 -0.03 -0.03 -0.04 1.89 1.61 2b3qB1 ILE 229 HG12 -0.03 0.05 -0.01 -0.04 1.49 1.46 2b3qB1 ILE 229 HG13 -0.06 -0.02 -0.06 -0.04 1.21 1.03 2b3qB1 ILE 229 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 2b3qB1 ILE 229 HD13 -0.57 -0.01 -0.08 -0.04 0.88 0.18 2b3qB1 THR 230 H 0.08 0.18 0.17 -0.55 8.28 8.16 2b3qB1 THR 230 HA 0.02 0.17 0.92 -0.75 4.39 4.74 2b3qB1 THR 230 HB -0.02 -0.05 0.02 -0.04 4.32 4.24 2b3qB1 THR 230 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 2b3qB1 HIS 231 H -0.20 0.09 0.05 -0.55 8.41 7.81 2b3qB1 HIS 231 HA -0.05 0.09 0.19 -0.75 4.63 4.10 2b3qB1 HIS 231 HB2 0.09 0.35 0.10 -0.04 3.26 3.76 2b3qB1 HIS 231 HB3 0.07 -0.04 -0.16 -0.04 3.20 3.02 2b3qB1 HIS 231 HD2 0.04 0.03 0.06 -0.04 6.97 7.06 2b3qB1 HIS 231 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73