============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 9 1.000 20.376 34.564 -28.648 -99.200 -91.000 PHE 15 1.000 29.758 49.131 -28.968 -99.200 -91.000 PHE 20 1.000 28.281 50.511 -33.915 -99.200 -91.000 TRP 24 1.040 28.002 51.343 -38.313 -99.200 -91.000 TRP6 24 1.020 29.475 49.582 -38.821 -99.200 -91.000 TYR 25 0.840 26.097 53.242 -46.487 -99.200 -91.000 PHE 36 1.000 8.977 52.709 -38.501 -99.200 -91.000 PHE 45 1.000 24.576 53.168 -34.067 -99.200 -91.000 TRP 67 1.040 1.268 56.853 -45.870 -99.200 -91.000 TRP6 67 1.020 2.106 58.804 -46.890 -99.200 -91.000 PHE 77 1.000 21.253 53.309 -29.740 -99.200 -91.000 PHE 86 1.000 25.199 50.346 -26.066 -99.200 -91.000 TYR 90 0.840 11.795 52.927 -31.581 -99.200 -91.000 TRP 91 1.040 12.530 61.045 -30.955 -99.200 -91.000 TRP6 91 1.020 14.103 60.492 -29.294 -99.200 -91.000 PHE 96 1.000 3.500 60.954 -39.939 -99.200 -91.000 HIS 104 0.900 21.089 48.962 -31.229 -99.200 -91.000 TRP 105 1.040 21.093 43.154 -25.855 -99.200 -91.000 TRP6 105 1.020 21.030 40.839 -25.472 -99.200 -91.000 TYR 111 0.840 34.629 48.314 -32.428 -99.200 -91.000 TYR 114 0.840 31.824 41.924 -38.558 -99.200 -91.000 TYR 118 0.840 18.742 39.035 -30.505 -99.200 -91.000 TYR 133 0.840 14.570 45.316 -33.587 -99.200 -91.000 PHE 135 1.000 17.853 46.809 -38.537 -99.200 -91.000 PHE 137 1.000 22.972 48.453 -39.041 -99.200 -91.000 TYR 165 0.840 19.617 38.034 -39.931 -99.200 -91.000 HIS 170 0.900 21.192 50.205 -48.431 -99.200 -91.000 TYR 173 0.840 10.928 56.151 -52.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brqA1 GLU 1 HA 0.01 -0.05 0.18 -0.75 4.29 3.68 1brqA1 GLU 1 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 1brqA1 GLU 1 HB3 0.01 -0.06 0.04 -0.04 1.99 1.93 1brqA1 GLU 1 HG2 0.01 -0.00 0.01 -0.04 2.34 2.31 1brqA1 GLU 1 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.28 1brqA1 ARG 2 H 0.01 0.07 0.07 -0.55 8.46 8.05 1brqA1 ARG 2 HA 0.02 -0.00 0.54 -0.75 4.34 4.15 1brqA1 ARG 2 HB2 0.01 -0.06 0.09 -0.04 1.90 1.90 1brqA1 ARG 2 HB3 0.01 -0.02 0.10 -0.04 1.80 1.85 1brqA1 ARG 2 HG2 0.06 0.10 0.07 -0.04 1.67 1.85 1brqA1 ARG 2 HG3 0.03 -0.07 0.06 -0.04 1.67 1.65 1brqA1 ARG 2 HD2 0.02 0.29 0.03 -0.04 3.22 3.52 1brqA1 ARG 2 HD3 -0.02 -0.13 0.00 -0.04 3.22 3.03 1brqA1 ASP 3 H 0.05 0.06 0.20 -0.55 8.40 8.16 1brqA1 ASP 3 HA 0.04 0.06 0.51 -0.75 4.63 4.49 1brqA1 ASP 3 HB2 0.04 0.04 0.16 -0.04 2.71 2.91 1brqA1 ASP 3 HB3 0.08 0.04 -0.03 -0.04 2.70 2.75 1brqA1 CYS 4 H 0.05 0.09 0.14 -0.55 8.50 8.23 1brqA1 CYS 4 HA 0.28 0.36 0.89 -0.75 4.58 5.35 1brqA1 CYS 4 HB2 0.05 -0.03 0.05 -0.04 2.97 3.00 1brqA1 CYS 4 HB3 0.09 -0.07 0.15 -0.04 2.97 3.11 1brqA1 ARG 5 H -0.01 0.06 -0.07 -0.55 8.46 7.88 1brqA1 ARG 5 HA -0.14 0.14 0.46 -0.75 4.34 4.04 1brqA1 ARG 5 HB2 -0.05 -0.03 0.07 -0.04 1.90 1.85 1brqA1 ARG 5 HB3 -0.08 -0.01 -0.07 -0.04 1.80 1.60 1brqA1 ARG 5 HG2 -0.04 0.03 -0.07 -0.04 1.67 1.55 1brqA1 ARG 5 HG3 -0.02 -0.11 -0.11 -0.04 1.67 1.39 1brqA1 ARG 5 HD2 -0.02 0.05 0.04 -0.04 3.22 3.26 1brqA1 ARG 5 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 1brqA1 VAL 6 H -0.28 0.48 0.32 -0.55 8.24 8.21 1brqA1 VAL 6 HA -1.06 0.06 0.33 -0.75 4.13 2.71 1brqA1 VAL 6 HB -0.08 0.02 0.13 -0.04 2.12 2.14 1brqA1 VAL 6 HG13 0.13 0.01 -0.16 -0.04 0.97 0.91 1brqA1 VAL 6 HG23 -0.16 -0.00 0.04 -0.04 0.95 0.78 1brqA1 SER 7 H -0.05 0.12 -0.08 -0.55 8.46 7.90 1brqA1 SER 7 HA 0.08 0.05 0.29 -0.75 4.49 4.15 1brqA1 SER 7 HB2 0.00 0.02 0.08 -0.04 3.95 4.02 1brqA1 SER 7 HB3 0.02 -0.03 0.09 -0.04 3.93 3.97 1brqA1 SER 8 H -0.12 0.40 -0.83 -0.55 8.46 7.36 1brqA1 SER 8 HA 0.03 0.10 0.80 -0.75 4.49 4.67 1brqA1 SER 8 HB2 0.04 -0.08 0.03 -0.04 3.95 3.90 1brqA1 SER 8 HB3 -0.01 -0.04 -0.00 -0.04 3.93 3.83 1brqA1 PHE 9 H 0.03 0.41 0.10 -0.55 8.34 8.32 1brqA1 PHE 9 HA 0.02 -0.02 0.36 -0.75 4.62 4.21 1brqA1 PHE 9 HB2 0.42 -0.00 0.05 -0.04 3.15 3.58 1brqA1 PHE 9 HB3 0.08 0.03 -0.01 -0.04 3.06 3.12 1brqA1 PHE 9 HD2 -0.31 -0.06 -0.11 -0.04 7.28 6.77 1brqA1 PHE 9 HE2 -0.15 0.02 -0.11 -0.04 7.38 7.10 1brqA1 PHE 9 HZ -0.07 0.09 -0.13 -0.04 7.32 7.17 1brqA1 ARG 10 H 0.10 0.03 0.17 -0.55 8.46 8.21 1brqA1 ARG 10 HA 0.03 0.16 0.68 -0.75 4.34 4.46 1brqA1 ARG 10 HB2 0.02 -0.04 0.15 -0.04 1.90 1.99 1brqA1 ARG 10 HB3 0.01 0.04 0.02 -0.04 1.80 1.83 1brqA1 ARG 10 HG2 0.00 -0.01 0.13 -0.04 1.67 1.75 1brqA1 ARG 10 HG3 0.02 0.03 0.05 -0.04 1.67 1.73 1brqA1 ARG 10 HD2 0.01 -0.03 0.04 -0.04 3.22 3.19 1brqA1 ARG 10 HD3 0.01 0.04 0.07 -0.04 3.22 3.30 1brqA1 VAL 11 H -0.02 0.16 0.19 -0.55 8.24 8.02 1brqA1 VAL 11 HA 0.01 0.25 0.78 -0.75 4.13 4.41 1brqA1 VAL 11 HB -0.11 -0.02 0.02 -0.04 2.12 1.97 1brqA1 VAL 11 HG13 -0.02 0.01 -0.42 -0.04 0.97 0.49 1brqA1 VAL 11 HG23 -0.24 -0.01 -0.22 -0.04 0.95 0.44 1brqA1 LYS 12 H -0.05 0.62 0.17 -0.55 8.42 8.61 1brqA1 LYS 12 HA 0.02 0.04 0.61 -0.75 4.32 4.23 1brqA1 LYS 12 HB2 -0.03 -0.08 -0.12 -0.04 1.87 1.60 1brqA1 LYS 12 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 1brqA1 LYS 12 HG2 0.19 -0.10 -0.11 -0.04 1.46 1.39 1brqA1 LYS 12 HG3 0.16 0.25 -0.46 -0.04 1.46 1.37 1brqA1 LYS 12 HD2 0.05 0.00 0.05 -0.04 1.69 1.75 1brqA1 LYS 12 HD3 -0.02 -0.18 0.07 -0.04 1.68 1.51 1brqA1 LYS 12 HE2 -0.10 0.09 0.04 -0.04 2.99 2.97 1brqA1 LYS 12 HE3 0.19 0.04 -0.06 -0.04 2.99 3.12 1brqA1 GLU 13 H 0.03 0.19 0.29 -0.55 8.60 8.56 1brqA1 GLU 13 HA 0.01 -0.02 0.39 -0.75 4.29 3.92 1brqA1 GLU 13 HB2 0.02 -0.00 0.08 -0.04 2.09 2.14 1brqA1 GLU 13 HB3 0.01 0.07 0.18 -0.04 1.99 2.22 1brqA1 GLU 13 HG2 0.06 0.01 -0.04 -0.04 2.34 2.33 1brqA1 GLU 13 HG3 0.04 0.01 0.01 -0.04 2.34 2.35 1brqA1 ASN 14 H 0.03 0.09 0.16 -0.55 8.53 8.26 1brqA1 ASN 14 HA 0.04 0.02 0.33 -0.75 4.76 4.39 1brqA1 ASN 14 HB2 0.06 0.12 -0.14 -0.04 2.88 2.88 1brqA1 ASN 14 HB3 0.03 -0.01 0.13 -0.04 2.79 2.90 1brqA1 ASN 14 HD21 0.01 0.00 -0.03 -0.04 7.03 6.98 1brqA1 ASN 14 HD22 0.03 0.03 -0.08 -0.04 7.74 7.68 1brqA1 PHE 15 H 0.18 0.12 -0.28 -0.55 8.34 7.81 1brqA1 PHE 15 HA 0.15 0.02 0.23 -0.75 4.62 4.27 1brqA1 PHE 15 HB2 0.01 0.07 -0.03 -0.04 3.15 3.16 1brqA1 PHE 15 HB3 0.03 0.07 -0.26 -0.04 3.06 2.86 1brqA1 PHE 15 HD2 0.15 0.11 -0.08 -0.04 7.28 7.41 1brqA1 PHE 15 HE2 -0.14 -0.03 -0.15 -0.04 7.38 7.02 1brqA1 PHE 15 HZ -0.80 0.01 -0.17 -0.04 7.32 6.32 1brqA1 ASP 16 H -0.08 0.15 0.11 -0.55 8.40 8.02 1brqA1 ASP 16 HA -0.33 0.23 1.26 -0.75 4.63 5.04 1brqA1 ASP 16 HB2 -0.17 0.10 0.01 -0.04 2.71 2.61 1brqA1 ASP 16 HB3 -0.29 0.08 0.09 -0.04 2.70 2.53 1brqA1 LYS 17 H -0.27 0.26 0.09 -0.55 8.42 7.95 1brqA1 LYS 17 HA -0.18 0.11 0.30 -0.75 4.32 3.79 1brqA1 LYS 17 HB2 0.01 -0.11 0.09 -0.04 1.87 1.81 1brqA1 LYS 17 HB3 0.11 0.03 -0.09 -0.04 1.79 1.79 1brqA1 LYS 17 HG2 0.04 0.04 -0.01 -0.04 1.46 1.49 1brqA1 LYS 17 HG3 0.04 0.04 0.08 -0.04 1.46 1.59 1brqA1 LYS 17 HD2 0.22 -0.07 -0.10 -0.04 1.69 1.70 1brqA1 LYS 17 HD3 0.50 0.04 -0.05 -0.04 1.68 2.13 1brqA1 LYS 17 HE2 0.28 0.06 0.01 -0.04 2.99 3.31 1brqA1 LYS 17 HE3 0.13 -0.02 0.02 -0.04 2.99 3.08 1brqA1 ALA 18 H -0.07 0.10 -0.06 -0.55 8.40 7.82 1brqA1 ALA 18 HA 0.01 0.07 0.32 -0.75 4.34 3.99 1brqA1 ALA 18 HB3 -0.06 -0.01 0.04 -0.04 1.41 1.34 1brqA1 ARG 19 H -0.19 -0.01 -0.29 -0.55 8.46 7.42 1brqA1 ARG 19 HA -0.12 0.05 0.29 -0.75 4.34 3.81 1brqA1 ARG 19 HB2 -0.70 -0.02 0.03 -0.04 1.90 1.17 1brqA1 ARG 19 HB3 -0.95 0.02 -0.08 -0.04 1.80 0.75 1brqA1 ARG 19 HG2 -0.25 0.00 0.02 -0.04 1.67 1.40 1brqA1 ARG 19 HG3 -0.27 -0.07 0.00 -0.04 1.67 1.29 1brqA1 ARG 19 HD2 -0.28 -0.02 -0.01 -0.04 3.22 2.88 1brqA1 ARG 19 HD3 -0.77 -0.01 -0.01 -0.04 3.22 2.40 1brqA1 PHE 20 H 0.17 0.20 -0.51 -0.55 8.34 7.64 1brqA1 PHE 20 HA 0.46 -0.02 0.46 -0.75 4.62 4.76 1brqA1 PHE 20 HB2 0.24 -0.01 0.02 -0.04 3.15 3.35 1brqA1 PHE 20 HB3 0.12 0.06 0.03 -0.04 3.06 3.23 1brqA1 PHE 20 HD2 -0.18 -0.03 -0.15 -0.04 7.28 6.87 1brqA1 PHE 20 HE2 -2.13 -0.07 -0.14 -0.04 7.38 5.00 1brqA1 PHE 20 HZ -1.14 -0.06 -0.17 -0.04 7.32 5.90 1brqA1 SER 21 H 0.18 0.37 -0.03 -0.55 8.46 8.43 1brqA1 SER 21 HA 0.19 -0.10 0.12 -0.75 4.49 3.95 1brqA1 SER 21 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.86 1brqA1 SER 21 HB3 0.08 -0.12 0.12 -0.04 3.93 3.96 1brqA1 GLY 22 H 0.05 0.67 0.34 -0.55 8.43 8.95 1brqA1 GLY 22 HA2 -0.10 -0.09 0.41 -0.51 4.01 3.72 1brqA1 GLY 22 HA3 -0.24 0.32 1.10 -0.51 4.01 4.69 1brqA1 THR 23 H -0.26 0.10 0.22 -0.55 8.28 7.80 1brqA1 THR 23 HA -0.20 0.20 0.82 -0.75 4.39 4.46 1brqA1 THR 23 HB -0.20 0.01 0.15 -0.04 4.32 4.25 1brqA1 THR 23 HG23 -0.41 0.00 -0.15 -0.04 1.22 0.62 1brqA1 TRP 24 H -0.14 0.72 0.41 -0.55 7.97 8.41 1brqA1 TRP 24 HA -0.08 0.15 0.61 -0.75 4.62 4.54 1brqA1 TRP 24 HB2 -0.48 -0.01 -0.01 -0.04 3.23 2.68 1brqA1 TRP 24 HB3 -0.40 -0.11 -0.21 -0.04 3.23 2.47 1brqA1 TRP 24 HD1 -0.37 -0.00 -0.21 -0.04 7.22 6.60 1brqA1 TRP 24 HE1 -1.65 0.43 -0.12 -0.04 10.20 8.82 1brqA1 TRP 24 HE3 0.08 -0.11 -0.57 -0.04 7.59 6.95 1brqA1 TRP 24 HZ2 -0.40 0.09 -0.04 -0.04 7.44 7.05 1brqA1 TRP 24 HZ3 0.05 -0.06 -0.67 -0.04 7.13 6.40 1brqA1 TRP 24 HH2 -0.11 -0.27 -0.41 -0.04 7.19 6.35 1brqA1 TYR 25 H 0.48 0.68 0.16 -0.55 8.29 9.06 1brqA1 TYR 25 HA 0.23 0.12 0.94 -0.75 4.56 5.09 1brqA1 TYR 25 HB2 0.06 0.11 -0.03 -0.04 3.06 3.15 1brqA1 TYR 25 HB3 -0.18 0.02 -0.10 -0.04 2.98 2.68 1brqA1 TYR 25 HD2 -0.09 0.09 -0.14 -0.04 7.15 6.97 1brqA1 TYR 25 HE2 -0.05 0.06 -0.08 -0.04 6.85 6.74 1brqA1 ALA 26 H 0.53 0.63 0.29 -0.55 8.40 9.31 1brqA1 ALA 26 HA 0.34 0.11 0.78 -0.75 4.34 4.81 1brqA1 ALA 26 HB3 0.34 -0.01 0.06 -0.04 1.41 1.76 1brqA1 MET 27 H 0.19 0.35 0.38 -0.55 8.47 8.85 1brqA1 MET 27 HA 0.25 0.28 0.88 -0.75 4.52 5.18 1brqA1 MET 27 HB2 0.09 -0.05 0.01 -0.04 2.15 2.15 1brqA1 MET 27 HB3 0.11 0.01 0.10 -0.04 2.03 2.21 1brqA1 MET 27 HG2 0.22 0.07 0.04 -0.04 2.63 2.92 1brqA1 MET 27 HG3 0.13 -0.10 -0.05 -0.04 2.56 2.50 1brqA1 MET 27 HE3 0.07 0.01 -0.11 -0.04 2.10 2.03 1brqA1 ALA 28 H 0.07 0.26 0.29 -0.55 8.40 8.47 1brqA1 ALA 28 HA 0.09 0.34 1.03 -0.75 4.34 5.05 1brqA1 ALA 28 HB3 0.05 -0.02 -0.12 -0.04 1.41 1.28 1brqA1 LYS 29 H 0.07 0.65 0.29 -0.55 8.42 8.87 1brqA1 LYS 29 HA -0.21 0.33 1.01 -0.75 4.32 4.70 1brqA1 LYS 29 HB2 0.01 -0.06 -0.11 -0.04 1.87 1.67 1brqA1 LYS 29 HB3 -0.11 0.04 -0.01 -0.04 1.79 1.67 1brqA1 LYS 29 HG2 -0.70 0.03 0.01 -0.04 1.46 0.76 1brqA1 LYS 29 HG3 -1.03 -0.06 -0.01 -0.04 1.46 0.33 1brqA1 LYS 29 HD2 -0.21 -0.05 -0.10 -0.04 1.69 1.28 1brqA1 LYS 29 HD3 -0.15 -0.02 -0.05 -0.04 1.68 1.42 1brqA1 LYS 29 HE2 0.13 -0.08 -0.11 -0.04 2.99 2.89 1brqA1 LYS 29 HE3 0.01 -0.08 -0.06 -0.04 2.99 2.81 1brqA1 LYS 30 H -0.42 0.51 0.21 -0.55 8.42 8.16 1brqA1 LYS 30 HA -0.34 0.23 0.67 -0.75 4.32 4.13 1brqA1 LYS 30 HB2 -1.53 -0.04 -0.11 -0.04 1.87 0.14 1brqA1 LYS 30 HB3 -0.74 -0.14 0.17 -0.04 1.79 1.03 1brqA1 LYS 30 HG2 -0.51 0.05 -0.11 -0.04 1.46 0.85 1brqA1 LYS 30 HG3 -0.35 -0.09 -0.13 -0.04 1.46 0.85 1brqA1 LYS 30 HD2 -0.20 0.13 -0.56 -0.04 1.69 1.02 1brqA1 LYS 30 HD3 -0.21 0.07 -0.06 -0.04 1.68 1.45 1brqA1 LYS 30 HE2 -0.10 -0.01 -0.06 -0.04 2.99 2.78 1brqA1 LYS 30 HE3 -0.11 -0.15 -0.23 -0.04 2.99 2.47 1brqA1 ASP 31 H -0.16 0.16 0.07 -0.55 8.40 7.92 1brqA1 ASP 31 HA -0.16 0.07 0.51 -0.75 4.63 4.29 1brqA1 ASP 31 HB2 -0.08 -0.02 0.06 -0.04 2.71 2.63 1brqA1 ASP 31 HB3 -0.08 0.04 0.08 -0.04 2.70 2.71 1brqA1 PRO 32 HA -0.03 0.31 0.79 -0.51 4.44 5.00 1brqA1 PRO 32 HB2 -0.01 -0.00 -0.02 -0.04 2.28 2.21 1brqA1 PRO 32 HB3 0.09 0.01 -0.19 -0.04 2.02 1.89 1brqA1 PRO 32 HG2 -0.11 0.19 -0.32 -0.04 2.03 1.74 1brqA1 PRO 32 HG3 -0.34 -0.03 -0.09 -0.04 2.03 1.53 1brqA1 PRO 32 HD2 -0.10 -0.01 0.02 -0.04 3.68 3.55 1brqA1 PRO 32 HD3 -0.19 0.09 0.17 -0.04 3.65 3.67 1brqA1 GLU 33 H -0.01 0.07 0.11 -0.55 8.60 8.23 1brqA1 GLU 33 HA -0.02 0.01 0.44 -0.75 4.29 3.96 1brqA1 GLU 33 HB2 -0.01 -0.02 0.19 -0.04 2.09 2.22 1brqA1 GLU 33 HB3 -0.01 0.02 0.00 -0.04 1.99 1.97 1brqA1 GLU 33 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.34 1brqA1 GLU 33 HG3 -0.01 0.04 0.08 -0.04 2.34 2.40 1brqA1 GLY 34 H -0.01 0.05 0.18 -0.55 8.43 8.11 1brqA1 GLY 34 HA2 0.01 -0.03 0.34 -0.51 4.01 3.83 1brqA1 GLY 34 HA3 0.01 0.05 0.44 -0.51 4.01 4.00 1brqA1 LEU 35 H -0.00 -0.00 0.08 -0.55 8.37 7.90 1brqA1 LEU 35 HA -0.01 0.11 0.38 -0.75 4.35 4.08 1brqA1 LEU 35 HB2 -0.04 0.04 0.08 -0.04 1.64 1.68 1brqA1 LEU 35 HB3 -0.02 -0.06 0.11 -0.04 1.64 1.63 1brqA1 LEU 35 HG -0.02 0.05 -0.63 -0.04 1.64 1.00 1brqA1 LEU 35 HD13 -0.05 0.00 -0.07 -0.04 0.93 0.77 1brqA1 LEU 35 HD23 -0.02 -0.04 -0.10 -0.04 0.89 0.70 1brqA1 PHE 36 H 0.08 0.39 0.23 -0.55 8.34 8.49 1brqA1 PHE 36 HA -0.04 -0.00 0.58 -0.75 4.62 4.40 1brqA1 PHE 36 HB2 -0.03 0.14 -0.12 -0.04 3.15 3.10 1brqA1 PHE 36 HB3 -0.07 0.03 -0.02 -0.04 3.06 2.95 1brqA1 PHE 36 HD2 -0.03 0.06 -0.10 -0.04 7.28 7.17 1brqA1 PHE 36 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 1brqA1 PHE 36 HZ -0.03 -0.06 -0.01 -0.04 7.32 7.17 1brqA1 LEU 37 H -0.75 0.02 0.08 -0.55 8.37 7.18 1brqA1 LEU 37 HA -0.31 0.12 0.35 -0.75 4.35 3.76 1brqA1 LEU 37 HB2 0.05 0.24 -0.22 -0.04 1.64 1.67 1brqA1 LEU 37 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 1brqA1 LEU 37 HG 0.06 -0.01 -0.24 -0.04 1.64 1.40 1brqA1 LEU 37 HD13 0.00 -0.01 -0.21 -0.04 0.93 0.67 1brqA1 LEU 37 HD23 -0.40 -0.02 -0.14 -0.04 0.89 0.29 1brqA1 GLN 38 H -0.19 0.56 0.11 -0.55 8.47 8.40 1brqA1 GLN 38 HA -0.08 0.18 0.58 -0.75 4.36 4.29 1brqA1 GLN 38 HB2 -0.15 -0.13 -0.15 -0.04 2.15 1.68 1brqA1 GLN 38 HB3 -0.14 -0.07 -0.07 -0.04 2.02 1.70 1brqA1 GLN 38 HG2 -0.09 -0.03 -0.11 -0.04 2.40 2.13 1brqA1 GLN 38 HG3 -0.07 0.03 -0.15 -0.04 2.39 2.15 1brqA1 GLN 38 HE21 -0.04 0.02 -0.03 -0.04 6.97 6.87 1brqA1 GLN 38 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.58 1brqA1 ASP 39 H -0.11 0.18 0.17 -0.55 8.40 8.09 1brqA1 ASP 39 HA -0.08 0.15 0.50 -0.75 4.63 4.45 1brqA1 ASP 39 HB2 -0.10 0.08 0.16 -0.04 2.71 2.81 1brqA1 ASP 39 HB3 -0.06 0.17 0.08 -0.04 2.70 2.84 1brqA1 ASN 40 H -0.39 0.64 0.35 -0.55 8.53 8.58 1brqA1 ASN 40 HA -0.41 0.08 0.55 -0.75 4.76 4.22 1brqA1 ASN 40 HB2 -0.03 0.15 0.32 -0.04 2.88 3.28 1brqA1 ASN 40 HB3 0.05 0.06 0.40 -0.04 2.79 3.26 1brqA1 ASN 40 HD21 0.07 -0.15 -0.01 -0.04 7.03 6.90 1brqA1 ASN 40 HD22 0.01 0.13 -0.17 -0.04 7.74 7.67 1brqA1 ILE 41 H -0.13 0.12 0.02 -0.55 8.25 7.70 1brqA1 ILE 41 HA 0.03 0.41 0.84 -0.75 4.18 4.70 1brqA1 ILE 41 HB 0.15 -0.01 0.15 -0.04 1.89 2.14 1brqA1 ILE 41 HG12 -0.00 -0.00 -0.28 -0.04 1.49 1.16 1brqA1 ILE 41 HG13 -0.00 -0.16 -0.36 -0.04 1.21 0.64 1brqA1 ILE 41 HG23 0.07 -0.01 -0.31 -0.04 0.93 0.64 1brqA1 ILE 41 HD13 0.19 0.04 -0.23 -0.04 0.88 0.84 1brqA1 VAL 42 H 0.05 0.65 0.40 -0.55 8.24 8.78 1brqA1 VAL 42 HA 0.05 0.13 1.10 -0.75 4.13 4.65 1brqA1 VAL 42 HB -0.01 0.03 0.10 -0.04 2.12 2.19 1brqA1 VAL 42 HG13 -0.35 0.01 -0.19 -0.04 0.97 0.40 1brqA1 VAL 42 HG23 0.18 -0.00 -0.16 -0.04 0.95 0.93 1brqA1 ALA 43 H -0.10 0.88 0.39 -0.55 8.40 9.03 1brqA1 ALA 43 HA -0.10 0.22 1.27 -0.75 4.34 4.98 1brqA1 ALA 43 HB3 -0.16 -0.02 -0.08 -0.04 1.41 1.11 1brqA1 GLU 44 H -0.12 0.61 0.22 -0.55 8.60 8.77 1brqA1 GLU 44 HA -0.02 0.23 0.91 -0.75 4.29 4.65 1brqA1 GLU 44 HB2 -0.08 -0.01 -0.05 -0.04 2.09 1.90 1brqA1 GLU 44 HB3 -0.06 -0.05 0.09 -0.04 1.99 1.93 1brqA1 GLU 44 HG2 -0.08 0.02 -0.09 -0.04 2.34 2.14 1brqA1 GLU 44 HG3 -0.07 -0.01 -0.07 -0.04 2.34 2.15 1brqA1 PHE 45 H 0.24 0.61 0.20 -0.55 8.34 8.84 1brqA1 PHE 45 HA 0.06 0.10 0.80 -0.75 4.62 4.83 1brqA1 PHE 45 HB2 0.09 0.29 0.10 -0.04 3.15 3.58 1brqA1 PHE 45 HB3 0.17 -0.04 -0.17 -0.04 3.06 2.97 1brqA1 PHE 45 HD2 0.05 0.05 -0.11 -0.04 7.28 7.23 1brqA1 PHE 45 HE2 -0.65 -0.04 -0.20 -0.04 7.38 6.45 1brqA1 PHE 45 HZ -0.34 -0.03 -0.21 -0.04 7.32 6.69 1brqA1 SER 46 H 0.20 0.69 0.44 -0.55 8.46 9.24 1brqA1 SER 46 HA 0.13 0.10 0.68 -0.75 4.49 4.64 1brqA1 SER 46 HB2 0.06 -0.01 -0.18 -0.04 3.95 3.78 1brqA1 SER 46 HB3 0.06 -0.03 0.07 -0.04 3.93 3.99 1brqA1 VAL 47 H 0.08 0.29 0.15 -0.55 8.24 8.21 1brqA1 VAL 47 HA 0.11 0.31 0.72 -0.75 4.13 4.52 1brqA1 VAL 47 HB 0.14 0.04 -0.27 -0.04 2.12 1.99 1brqA1 VAL 47 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.86 1brqA1 VAL 47 HG23 0.10 0.02 -0.45 -0.04 0.95 0.58 1brqA1 ASP 48 H 0.08 0.40 0.22 -0.55 8.40 8.55 1brqA1 ASP 48 HA 0.04 0.18 0.71 -0.75 4.63 4.81 1brqA1 ASP 48 HB2 0.04 0.00 0.10 -0.04 2.71 2.82 1brqA1 ASP 48 HB3 0.05 0.05 0.06 -0.04 2.70 2.81 1brqA1 GLU 49 H 0.03 0.18 0.13 -0.55 8.60 8.39 1brqA1 GLU 49 HA 0.03 0.06 0.63 -0.75 4.29 4.26 1brqA1 GLU 49 HB2 0.02 0.00 0.15 -0.04 2.09 2.22 1brqA1 GLU 49 HB3 0.02 0.04 0.16 -0.04 1.99 2.16 1brqA1 GLU 49 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1brqA1 GLU 49 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1brqA1 THR 50 H 0.04 0.17 0.29 -0.55 8.28 8.23 1brqA1 THR 50 HA 0.03 0.10 0.44 -0.75 4.39 4.20 1brqA1 THR 50 HB 0.05 0.05 -0.29 -0.04 4.32 4.09 1brqA1 THR 50 HG23 0.04 0.04 0.04 -0.04 1.22 1.30 1brqA1 GLY 51 H 0.06 0.26 0.26 -0.55 8.43 8.46 1brqA1 GLY 51 HA2 0.07 0.00 0.34 -0.51 4.01 3.91 1brqA1 GLY 51 HA3 0.06 0.22 0.90 -0.51 4.01 4.68 1brqA1 GLN 52 H 0.09 0.13 0.16 -0.55 8.47 8.31 1brqA1 GLN 52 HA 0.16 0.27 1.14 -0.75 4.36 5.18 1brqA1 GLN 52 HB2 0.12 0.12 0.09 -0.04 2.15 2.44 1brqA1 GLN 52 HB3 0.09 -0.08 -0.10 -0.04 2.02 1.88 1brqA1 GLN 52 HG2 0.08 -0.09 -0.00 -0.04 2.40 2.35 1brqA1 GLN 52 HG3 0.12 -0.00 -0.19 -0.04 2.39 2.27 1brqA1 GLN 52 HE21 0.09 0.02 -0.05 -0.04 6.97 6.99 1brqA1 GLN 52 HE22 0.08 -0.08 -0.06 -0.04 7.69 7.59 1brqA1 MET 53 H 0.25 0.19 0.15 -0.55 8.47 8.51 1brqA1 MET 53 HA 0.19 0.19 0.83 -0.75 4.52 4.98 1brqA1 MET 53 HB2 0.22 -0.04 0.08 -0.04 2.15 2.36 1brqA1 MET 53 HB3 0.18 -0.05 -0.01 -0.04 2.03 2.12 1brqA1 MET 53 HG2 0.33 0.09 0.17 -0.04 2.63 3.18 1brqA1 MET 53 HG3 0.23 -0.04 -0.02 -0.04 2.56 2.70 1brqA1 MET 53 HE3 -0.99 -0.01 -0.13 -0.04 2.10 0.93 1brqA1 SER 54 H 0.23 0.78 0.49 -0.55 8.46 9.41 1brqA1 SER 54 HA 0.12 -0.10 0.52 -0.75 4.49 4.28 1brqA1 SER 54 HB2 -0.02 0.16 0.30 -0.04 3.95 4.36 1brqA1 SER 54 HB3 0.08 0.06 -0.21 -0.04 3.93 3.82 1brqA1 ALA 55 H -0.17 0.61 0.31 -0.55 8.40 8.61 1brqA1 ALA 55 HA -0.15 0.15 0.63 -0.75 4.34 4.21 1brqA1 ALA 55 HB3 -0.61 0.02 -0.16 -0.04 1.41 0.62 1brqA1 THR 56 H -0.19 0.66 0.36 -0.55 8.28 8.57 1brqA1 THR 56 HA -0.21 0.30 1.07 -0.75 4.39 4.79 1brqA1 THR 56 HB -0.12 0.18 0.27 -0.04 4.32 4.61 1brqA1 THR 56 HG23 -0.10 0.01 -0.04 -0.04 1.22 1.06 1brqA1 ALA 57 H -0.13 0.40 0.32 -0.55 8.40 8.45 1brqA1 ALA 57 HA -0.10 0.32 0.89 -0.75 4.34 4.71 1brqA1 ALA 57 HB3 -0.10 -0.02 -0.16 -0.04 1.41 1.09 1brqA1 LYS 58 H -0.04 0.30 0.22 -0.55 8.42 8.34 1brqA1 LYS 58 HA -0.05 -0.01 0.48 -0.75 4.32 3.98 1brqA1 LYS 58 HB2 -0.03 0.08 0.27 -0.04 1.87 2.14 1brqA1 LYS 58 HB3 -0.03 -0.03 -0.14 -0.04 1.79 1.54 1brqA1 LYS 58 HG2 -0.00 0.05 -0.78 -0.04 1.46 0.69 1brqA1 LYS 58 HG3 -0.00 0.08 0.03 -0.04 1.46 1.53 1brqA1 LYS 58 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 1brqA1 LYS 58 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.62 1brqA1 LYS 58 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1brqA1 LYS 58 HE3 0.04 0.21 -0.02 -0.04 2.99 3.18 1brqA1 GLY 59 H -0.08 0.32 0.21 -0.55 8.43 8.33 1brqA1 GLY 59 HA2 -0.03 0.29 0.55 -0.51 4.01 4.32 1brqA1 GLY 59 HA3 -0.07 -0.03 0.24 -0.51 4.01 3.64 1brqA1 ARG 60 H -0.11 0.52 0.33 -0.55 8.46 8.64 1brqA1 ARG 60 HA -0.27 0.28 0.64 -0.75 4.34 4.23 1brqA1 ARG 60 HB2 -0.19 0.07 0.22 -0.04 1.90 1.96 1brqA1 ARG 60 HB3 -0.22 -0.17 0.03 -0.04 1.80 1.41 1brqA1 ARG 60 HG2 -0.44 0.01 0.01 -0.04 1.67 1.21 1brqA1 ARG 60 HG3 -0.82 0.08 0.00 -0.04 1.67 0.89 1brqA1 ARG 60 HD2 -0.59 0.05 -0.04 -0.04 3.22 2.60 1brqA1 ARG 60 HD3 -0.32 -0.05 -0.01 -0.04 3.22 2.80 1brqA1 VAL 61 H -0.34 0.55 0.43 -0.55 8.24 8.33 1brqA1 VAL 61 HA -0.32 -0.01 0.85 -0.75 4.13 3.90 1brqA1 VAL 61 HB -0.33 -0.05 0.07 -0.04 2.12 1.76 1brqA1 VAL 61 HG13 -0.45 -0.04 0.01 -0.04 0.97 0.45 1brqA1 VAL 61 HG23 -0.51 0.03 -0.20 -0.04 0.95 0.22 1brqA1 ARG 62 H -0.16 0.22 0.04 -0.55 8.46 8.01 1brqA1 ARG 62 HA -0.16 0.16 1.13 -0.75 4.34 4.72 1brqA1 ARG 62 HB2 -0.10 -0.04 -0.02 -0.04 1.90 1.70 1brqA1 ARG 62 HB3 -0.06 0.04 0.16 -0.04 1.80 1.90 1brqA1 ARG 62 HG2 -0.00 0.23 -0.15 -0.04 1.67 1.70 1brqA1 ARG 62 HG3 -0.04 -0.10 -0.02 -0.04 1.67 1.46 1brqA1 ARG 62 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1brqA1 ARG 62 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13 1brqA1 LEU 63 H -0.22 0.63 0.24 -0.55 8.37 8.48 1brqA1 LEU 63 HA 0.08 0.08 0.49 -0.75 4.35 4.24 1brqA1 LEU 63 HB2 0.37 0.09 0.10 -0.04 1.64 2.16 1brqA1 LEU 63 HB3 0.30 -0.08 0.16 -0.04 1.64 1.99 1brqA1 LEU 63 HG -0.36 -0.01 0.02 -0.04 1.64 1.25 1brqA1 LEU 63 HD13 -0.48 -0.01 -0.06 -0.04 0.93 0.35 1brqA1 LEU 63 HD23 0.10 -0.00 -0.10 -0.04 0.89 0.85 1brqA1 LEU 64 H 0.22 0.08 0.11 -0.55 8.37 8.24 1brqA1 LEU 64 HA 0.10 0.12 0.55 -0.75 4.35 4.36 1brqA1 LEU 64 HB2 0.07 -0.01 0.09 -0.04 1.64 1.75 1brqA1 LEU 64 HB3 0.09 0.02 0.11 -0.04 1.64 1.81 1brqA1 LEU 64 HG 0.06 0.03 -0.09 -0.04 1.64 1.60 1brqA1 LEU 64 HD13 0.07 0.00 0.02 -0.04 0.93 0.98 1brqA1 LEU 64 HD23 0.16 -0.00 0.07 -0.04 0.89 1.07 1brqA1 ASN 65 H 0.07 0.11 0.15 -0.55 8.53 8.31 1brqA1 ASN 65 HA 0.05 -0.01 0.31 -0.75 4.76 4.35 1brqA1 ASN 65 HB2 0.03 -0.03 0.11 -0.04 2.88 2.96 1brqA1 ASN 65 HB3 0.05 -0.09 -0.24 -0.04 2.79 2.47 1brqA1 ASN 65 HD21 0.03 -0.06 -0.04 -0.04 7.03 6.92 1brqA1 ASN 65 HD22 0.11 0.43 -0.01 -0.04 7.74 8.22 1brqA1 ASN 66 H 0.10 0.27 -0.47 -0.55 8.53 7.88 1brqA1 ASN 66 HA 0.07 -0.11 0.25 -0.75 4.76 4.22 1brqA1 ASN 66 HB2 0.06 0.33 0.31 -0.04 2.88 3.55 1brqA1 ASN 66 HB3 0.07 -0.06 0.05 -0.04 2.79 2.82 1brqA1 ASN 66 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.96 1brqA1 ASN 66 HD22 0.04 0.00 -0.02 -0.04 7.74 7.72 1brqA1 TRP 67 H 0.11 0.10 -0.26 -0.55 7.97 7.38 1brqA1 TRP 67 HA 0.01 0.05 0.36 -0.75 4.62 4.29 1brqA1 TRP 67 HB2 0.00 0.21 0.12 -0.04 3.23 3.52 1brqA1 TRP 67 HB3 0.01 0.06 -0.45 -0.04 3.23 2.81 1brqA1 TRP 67 HD1 0.03 -0.06 -0.03 -0.04 7.22 7.13 1brqA1 TRP 67 HE1 0.03 -0.01 -0.04 -0.04 10.20 10.13 1brqA1 TRP 67 HE3 0.02 0.03 -0.01 -0.04 7.59 7.58 1brqA1 TRP 67 HZ2 -0.02 -0.02 -0.06 -0.04 7.44 7.30 1brqA1 TRP 67 HZ3 0.03 0.03 -0.04 -0.04 7.13 7.10 1brqA1 TRP 67 HH2 0.03 0.00 -0.04 -0.04 7.19 7.14 1brqA1 ASP 68 H -0.05 0.24 0.14 -0.55 8.40 8.18 1brqA1 ASP 68 HA -0.40 0.28 1.41 -0.75 4.63 5.17 1brqA1 ASP 68 HB2 -0.28 -0.01 0.16 -0.04 2.71 2.54 1brqA1 ASP 68 HB3 -0.36 0.05 0.14 -0.04 2.70 2.49 1brqA1 VAL 69 H -0.51 0.20 0.28 -0.55 8.24 7.66 1brqA1 VAL 69 HA -0.31 0.30 1.02 -0.75 4.13 4.38 1brqA1 VAL 69 HB -0.26 0.06 0.05 -0.04 2.12 1.93 1brqA1 VAL 69 HG13 -1.00 0.01 -0.13 -0.04 0.97 -0.20 1brqA1 VAL 69 HG23 -0.17 -0.03 -0.43 -0.04 0.95 0.28 1brqA1 CYS 70 H -0.07 0.27 0.10 -0.55 8.50 8.25 1brqA1 CYS 70 HA -0.09 0.13 0.76 -0.75 4.58 4.62 1brqA1 CYS 70 HB2 0.12 0.00 0.09 -0.04 2.97 3.14 1brqA1 CYS 70 HB3 0.04 0.09 0.09 -0.04 2.97 3.15 1brqA1 ALA 71 H -0.15 0.42 0.13 -0.55 8.40 8.25 1brqA1 ALA 71 HA -0.07 0.03 0.53 -0.75 4.34 4.08 1brqA1 ALA 71 HB3 -0.16 0.00 0.04 -0.04 1.41 1.25 1brqA1 ASP 72 H -0.04 0.13 0.13 -0.55 8.40 8.08 1brqA1 ASP 72 HA -0.05 0.30 0.91 -0.75 4.63 5.03 1brqA1 ASP 72 HB2 -0.02 -0.09 0.09 -0.04 2.71 2.65 1brqA1 ASP 72 HB3 -0.03 -0.02 0.11 -0.04 2.70 2.72 1brqA1 MET 73 H -0.07 0.49 0.12 -0.55 8.47 8.46 1brqA1 MET 73 HA -0.11 0.40 2.01 -0.75 4.52 6.06 1brqA1 MET 73 HB2 -0.08 0.02 -0.10 -0.04 2.15 1.94 1brqA1 MET 73 HB3 -0.05 0.09 0.00 -0.04 2.03 2.03 1brqA1 MET 73 HG2 -0.01 -0.14 -0.33 -0.04 2.63 2.12 1brqA1 MET 73 HG3 0.09 0.04 -0.21 -0.04 2.56 2.44 1brqA1 MET 73 HE3 0.23 0.03 -0.22 -0.04 2.10 2.09 1brqA1 VAL 74 H -0.39 0.45 0.30 -0.55 8.24 8.05 1brqA1 VAL 74 HA -0.40 0.24 1.18 -0.75 4.13 4.39 1brqA1 VAL 74 HB -1.78 0.05 0.12 -0.04 2.12 0.47 1brqA1 VAL 74 HG13 -0.39 0.01 -0.02 -0.04 0.97 0.52 1brqA1 VAL 74 HG23 -0.23 -0.00 -0.23 -0.04 0.95 0.44 1brqA1 GLY 75 H -0.44 0.89 0.45 -0.55 8.43 8.79 1brqA1 GLY 75 HA2 -0.53 0.27 1.03 -0.51 4.01 4.27 1brqA1 GLY 75 HA3 -0.54 -0.07 0.19 -0.51 4.01 3.08 1brqA1 THR 76 H -0.47 0.38 0.13 -0.55 8.28 7.77 1brqA1 THR 76 HA -0.16 0.04 0.86 -0.75 4.39 4.38 1brqA1 THR 76 HB 0.09 0.02 0.08 -0.04 4.32 4.46 1brqA1 THR 76 HG23 0.12 0.02 -0.26 -0.04 1.22 1.06 1brqA1 PHE 77 H 0.05 0.24 -0.01 -0.55 8.34 8.06 1brqA1 PHE 77 HA 0.12 0.19 0.86 -0.75 4.62 5.04 1brqA1 PHE 77 HB2 -0.00 -0.06 -0.05 -0.04 3.15 3.00 1brqA1 PHE 77 HB3 0.07 0.02 -0.20 -0.04 3.06 2.91 1brqA1 PHE 77 HD2 -0.07 0.03 -0.37 -0.04 7.28 6.82 1brqA1 PHE 77 HE2 -0.47 0.03 -0.31 -0.04 7.38 6.59 1brqA1 PHE 77 HZ -0.40 0.01 -0.26 -0.04 7.32 6.63 1brqA1 THR 78 H 0.27 1.35 0.55 -0.55 8.28 9.90 1brqA1 THR 78 HA 0.20 0.09 0.94 -0.75 4.39 4.86 1brqA1 THR 78 HB 0.16 -0.06 0.33 -0.04 4.32 4.71 1brqA1 THR 78 HG23 0.10 0.07 -0.06 -0.04 1.22 1.29 1brqA1 ASP 79 H 0.19 0.13 0.20 -0.55 8.40 8.37 1brqA1 ASP 79 HA -0.02 0.08 0.33 -0.75 4.63 4.26 1brqA1 ASP 79 HB2 0.06 -0.04 0.10 -0.04 2.71 2.80 1brqA1 ASP 79 HB3 -0.02 0.04 0.15 -0.04 2.70 2.83 1brqA1 THR 80 H -0.13 0.32 0.22 -0.55 8.28 8.15 1brqA1 THR 80 HA -0.01 0.08 0.51 -0.75 4.39 4.21 1brqA1 THR 80 HB -0.02 -0.17 0.20 -0.04 4.32 4.29 1brqA1 THR 80 HG23 0.06 0.01 -0.20 -0.04 1.22 1.05 1brqA1 GLU 81 H -0.04 0.15 0.14 -0.55 8.60 8.30 1brqA1 GLU 81 HA -0.05 0.11 0.40 -0.75 4.29 4.00 1brqA1 GLU 81 HB2 -0.05 0.02 -0.01 -0.04 2.09 2.00 1brqA1 GLU 81 HB3 -0.03 0.02 0.14 -0.04 1.99 2.07 1brqA1 GLU 81 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 1brqA1 GLU 81 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 1brqA1 ASP 82 H -0.14 0.07 -0.33 -0.55 8.40 7.46 1brqA1 ASP 82 HA -0.12 0.32 1.17 -0.75 4.63 5.24 1brqA1 ASP 82 HB2 -0.13 0.08 -0.04 -0.04 2.71 2.58 1brqA1 ASP 82 HB3 -0.19 -0.03 0.01 -0.04 2.70 2.45 1brqA1 PRO 83 HA -0.15 0.12 0.36 -0.51 4.44 4.27 1brqA1 PRO 83 HB2 0.06 -0.09 0.03 -0.04 2.28 2.24 1brqA1 PRO 83 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 1brqA1 PRO 83 HG2 -0.02 -0.07 0.15 -0.04 2.03 2.04 1brqA1 PRO 83 HG3 -0.03 0.08 0.15 -0.04 2.03 2.19 1brqA1 PRO 83 HD2 -0.10 0.06 0.25 -0.04 3.68 3.85 1brqA1 PRO 83 HD3 -0.08 0.43 0.37 -0.04 3.65 4.33 1brqA1 ALA 84 H -0.17 0.07 -0.33 -0.55 8.40 7.43 1brqA1 ALA 84 HA -0.10 0.19 0.86 -0.75 4.34 4.54 1brqA1 ALA 84 HB3 -0.11 0.09 0.09 -0.04 1.41 1.43 1brqA1 LYS 85 H -0.38 0.61 -0.16 -0.55 8.42 7.94 1brqA1 LYS 85 HA -0.01 0.24 1.32 -0.75 4.32 5.11 1brqA1 LYS 85 HB2 -0.28 -0.06 0.02 -0.04 1.87 1.52 1brqA1 LYS 85 HB3 -0.59 0.02 -0.02 -0.04 1.79 1.16 1brqA1 LYS 85 HG2 -0.88 -0.01 -0.38 -0.04 1.46 0.15 1brqA1 LYS 85 HG3 -0.49 -0.09 -0.10 -0.04 1.46 0.74 1brqA1 LYS 85 HD2 -0.58 -0.04 -0.08 -0.04 1.69 0.95 1brqA1 LYS 85 HD3 -2.29 0.03 -0.12 -0.04 1.68 -0.75 1brqA1 LYS 85 HE2 -0.84 -0.03 -0.18 -0.04 2.99 1.89 1brqA1 LYS 85 HE3 -0.52 -0.03 -0.10 -0.04 2.99 2.30 1brqA1 PHE 86 H 0.62 0.88 0.35 -0.55 8.34 9.63 1brqA1 PHE 86 HA 0.16 0.32 1.10 -0.75 4.62 5.45 1brqA1 PHE 86 HB2 0.32 -0.06 -0.18 -0.04 3.15 3.19 1brqA1 PHE 86 HB3 0.29 -0.02 -0.28 -0.04 3.06 3.00 1brqA1 PHE 86 HD2 0.10 0.08 -0.30 -0.04 7.28 7.12 1brqA1 PHE 86 HE2 -0.17 -0.06 -0.13 -0.04 7.38 6.98 1brqA1 PHE 86 HZ 0.46 -0.01 -0.09 -0.04 7.32 7.64 1brqA1 LYS 87 H 0.33 1.15 0.33 -0.55 8.42 9.67 1brqA1 LYS 87 HA 0.27 0.09 0.86 -0.75 4.32 4.78 1brqA1 LYS 87 HB2 0.17 0.19 0.20 -0.04 1.87 2.39 1brqA1 LYS 87 HB3 0.16 -0.05 0.03 -0.04 1.79 1.89 1brqA1 LYS 87 HG2 0.14 -0.02 -0.08 -0.04 1.46 1.46 1brqA1 LYS 87 HG3 0.20 -0.00 -0.12 -0.04 1.46 1.50 1brqA1 LYS 87 HD2 0.12 0.07 -0.04 -0.04 1.69 1.80 1brqA1 LYS 87 HD3 0.10 -0.01 -0.01 -0.04 1.68 1.72 1brqA1 LYS 87 HE2 0.15 -0.02 -0.07 -0.04 2.99 3.01 1brqA1 LYS 87 HE3 0.09 -0.02 -0.03 -0.04 2.99 2.99 1brqA1 MET 88 H 0.27 0.75 0.20 -0.55 8.47 9.14 1brqA1 MET 88 HA -0.04 0.19 1.06 -0.75 4.52 4.98 1brqA1 MET 88 HB2 0.40 -0.05 -0.18 -0.04 2.15 2.28 1brqA1 MET 88 HB3 0.28 0.15 0.01 -0.04 2.03 2.42 1brqA1 MET 88 HG2 -0.17 0.02 -0.70 -0.04 2.63 1.74 1brqA1 MET 88 HG3 -1.39 -0.09 -0.28 -0.04 2.56 0.75 1brqA1 MET 88 HE3 -0.16 -0.01 -0.28 -0.04 2.10 1.61 1brqA1 LYS 89 H -0.02 0.53 0.23 -0.55 8.42 8.61 1brqA1 LYS 89 HA 0.16 0.15 0.96 -0.75 4.32 4.83 1brqA1 LYS 89 HB2 0.12 -0.04 0.12 -0.04 1.87 2.02 1brqA1 LYS 89 HB3 0.16 0.06 0.24 -0.04 1.79 2.21 1brqA1 LYS 89 HG2 0.67 -0.06 -0.22 -0.04 1.46 1.81 1brqA1 LYS 89 HG3 0.24 0.22 0.02 -0.04 1.46 1.90 1brqA1 LYS 89 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 1brqA1 LYS 89 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.65 1brqA1 LYS 89 HE2 -0.30 0.02 -0.08 -0.04 2.99 2.59 1brqA1 LYS 89 HE3 -0.10 0.01 -0.02 -0.04 2.99 2.84 1brqA1 TYR 90 H 0.16 0.48 0.22 -0.55 8.29 8.60 1brqA1 TYR 90 HA -0.39 0.32 1.13 -0.75 4.56 4.86 1brqA1 TYR 90 HB2 -0.23 0.02 0.00 -0.04 3.06 2.81 1brqA1 TYR 90 HB3 -0.17 -0.10 -0.23 -0.04 2.98 2.43 1brqA1 TYR 90 HD2 -0.04 0.02 -0.29 -0.04 7.15 6.80 1brqA1 TYR 90 HE2 -0.12 -0.05 -0.35 -0.04 6.85 6.30 1brqA1 TRP 91 H -0.39 0.64 0.40 -0.55 7.97 8.07 1brqA1 TRP 91 HA -0.22 0.23 0.60 -0.75 4.62 4.47 1brqA1 TRP 91 HB2 -0.12 0.06 0.07 -0.04 3.23 3.20 1brqA1 TRP 91 HB3 -0.17 0.05 0.05 -0.04 3.23 3.12 1brqA1 TRP 91 HD1 -0.05 0.42 -0.29 -0.04 7.22 7.25 1brqA1 TRP 91 HE1 -0.04 -0.05 -0.13 -0.04 10.20 9.94 1brqA1 TRP 91 HE3 -0.11 0.03 -0.62 -0.04 7.59 6.84 1brqA1 TRP 91 HZ2 -0.04 -0.03 -0.11 -0.04 7.44 7.22 1brqA1 TRP 91 HZ3 -0.07 0.04 -0.21 -0.04 7.13 6.85 1brqA1 TRP 91 HH2 -0.05 -0.03 -0.13 -0.04 7.19 6.94 1brqA1 GLY 92 H 0.11 0.27 0.00 -0.55 8.43 8.27 1brqA1 GLY 92 HA2 -0.06 0.11 0.86 -0.51 4.01 4.42 1brqA1 GLY 92 HA3 0.01 -0.07 0.31 -0.51 4.01 3.75 1brqA1 VAL 93 H -0.01 0.24 0.25 -0.55 8.24 8.17 1brqA1 VAL 93 HA 0.13 0.14 0.49 -0.75 4.13 4.14 1brqA1 VAL 93 HB 0.05 0.01 0.07 -0.04 2.12 2.21 1brqA1 VAL 93 HG13 0.00 0.08 0.08 -0.04 0.97 1.09 1brqA1 VAL 93 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 1brqA1 ALA 94 H -0.09 0.03 0.05 -0.55 8.40 7.84 1brqA1 ALA 94 HA 0.01 0.10 0.55 -0.75 4.34 4.25 1brqA1 ALA 94 HB3 -0.39 0.01 0.13 -0.04 1.41 1.12 1brqA1 SER 95 H 0.05 0.19 0.20 -0.55 8.46 8.36 1brqA1 SER 95 HA 0.01 0.16 0.24 -0.75 4.49 4.15 1brqA1 SER 95 HB2 0.05 0.02 0.09 -0.04 3.95 4.07 1brqA1 SER 95 HB3 0.03 0.05 0.13 -0.04 3.93 4.10 1brqA1 PHE 96 H -0.05 -0.15 -0.81 -0.55 8.34 6.78 1brqA1 PHE 96 HA 0.05 0.18 0.71 -0.75 4.62 4.82 1brqA1 PHE 96 HB2 0.09 0.01 0.05 -0.04 3.15 3.26 1brqA1 PHE 96 HB3 0.07 -0.03 -0.02 -0.04 3.06 3.05 1brqA1 PHE 96 HD2 0.13 -0.01 -0.15 -0.04 7.28 7.21 1brqA1 PHE 96 HE2 0.17 -0.01 -0.04 -0.04 7.38 7.46 1brqA1 PHE 96 HZ 0.19 0.01 -0.02 -0.04 7.32 7.45 1brqA1 LEU 97 H -0.59 0.42 0.03 -0.55 8.37 7.68 1brqA1 LEU 97 HA -0.02 0.00 0.41 -0.75 4.35 3.99 1brqA1 LEU 97 HB2 -0.11 0.05 0.02 -0.04 1.64 1.56 1brqA1 LEU 97 HB3 0.10 -0.08 0.11 -0.04 1.64 1.73 1brqA1 LEU 97 HG -0.74 -0.03 0.12 -0.04 1.64 0.95 1brqA1 LEU 97 HD13 -0.06 -0.03 0.10 -0.04 0.93 0.90 1brqA1 LEU 97 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 1brqA1 GLN 98 H -0.12 -0.01 0.11 -0.55 8.47 7.90 1brqA1 GLN 98 HA -0.12 0.19 0.59 -0.75 4.36 4.26 1brqA1 GLN 98 HB2 -0.23 0.05 0.08 -0.04 2.15 2.01 1brqA1 GLN 98 HB3 -0.72 -0.09 0.10 -0.04 2.02 1.26 1brqA1 GLN 98 HG2 -0.34 -0.11 -0.23 -0.04 2.40 1.67 1brqA1 GLN 98 HG3 -0.16 0.23 -0.22 -0.04 2.39 2.20 1brqA1 GLN 98 HE21 -0.12 0.07 -0.09 -0.04 6.97 6.79 1brqA1 GLN 98 HE22 0.12 -0.05 -0.19 -0.04 7.69 7.54 1brqA1 LYS 99 H -0.16 0.19 0.21 -0.55 8.42 8.11 1brqA1 LYS 99 HA -0.39 0.23 1.05 -0.75 4.32 4.46 1brqA1 LYS 99 HB2 -0.13 -0.04 0.05 -0.04 1.87 1.71 1brqA1 LYS 99 HB3 -0.09 0.07 0.23 -0.04 1.79 1.96 1brqA1 LYS 99 HG2 -0.00 0.00 -0.16 -0.04 1.46 1.25 1brqA1 LYS 99 HG3 -0.07 -0.09 -0.27 -0.04 1.46 0.99 1brqA1 LYS 99 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.55 1brqA1 LYS 99 HD3 -0.07 -0.05 0.00 -0.04 1.68 1.53 1brqA1 LYS 99 HE2 -0.01 0.27 -0.03 -0.04 2.99 3.17 1brqA1 LYS 99 HE3 -0.01 -0.06 0.05 -0.04 2.99 2.92 1brqA1 GLY 100 H -0.58 0.65 0.34 -0.55 8.43 8.30 1brqA1 GLY 100 HA2 -0.15 0.04 0.35 -0.51 4.01 3.74 1brqA1 GLY 100 HA3 -0.27 0.06 0.42 -0.51 4.01 3.72 1brqA1 ASN 101 H 0.13 0.27 0.09 -0.55 8.53 8.48 1brqA1 ASN 101 HA 0.19 0.22 0.83 -0.75 4.76 5.25 1brqA1 ASN 101 HB2 0.06 0.03 -0.05 -0.04 2.88 2.88 1brqA1 ASN 101 HB3 0.07 -0.02 0.08 -0.04 2.79 2.88 1brqA1 ASN 101 HD21 0.12 -0.05 -0.20 -0.04 7.03 6.87 1brqA1 ASN 101 HD22 0.10 -0.02 -0.20 -0.04 7.74 7.57 1brqA1 ASP 102 H 0.25 0.91 0.29 -0.55 8.40 9.31 1brqA1 ASP 102 HA 0.13 0.14 0.96 -0.75 4.63 5.11 1brqA1 ASP 102 HB2 0.19 -0.00 -0.01 -0.04 2.71 2.85 1brqA1 ASP 102 HB3 0.19 0.13 -0.21 -0.04 2.70 2.77 1brqA1 ASP 103 H 0.03 0.14 0.15 -0.55 8.40 8.17 1brqA1 ASP 103 HA 0.22 0.14 0.54 -0.75 4.63 4.77 1brqA1 ASP 103 HB2 -0.21 -0.07 0.18 -0.04 2.71 2.57 1brqA1 ASP 103 HB3 -0.15 0.02 -0.04 -0.04 2.70 2.48 1brqA1 HIS 104 H 0.46 0.88 0.41 -0.55 8.41 9.62 1brqA1 HIS 104 HA 0.07 0.19 0.88 -0.75 4.63 5.01 1brqA1 HIS 104 HB2 0.39 0.03 -0.15 -0.04 3.26 3.49 1brqA1 HIS 104 HB3 0.37 -0.07 -0.02 -0.04 3.20 3.45 1brqA1 HIS 104 HD2 -0.25 -0.03 -0.45 -0.04 6.97 6.19 1brqA1 HIS 104 HE1 0.30 -0.02 -0.20 -0.04 7.75 7.80 1brqA1 TRP 105 H -0.02 0.41 0.29 -0.55 7.97 8.11 1brqA1 TRP 105 HA 0.13 0.38 1.42 -0.75 4.62 5.79 1brqA1 TRP 105 HB2 0.08 -0.05 0.06 -0.04 3.23 3.28 1brqA1 TRP 105 HB3 0.04 0.05 -0.15 -0.04 3.23 3.13 1brqA1 TRP 105 HD1 0.11 0.07 -0.52 -0.04 7.22 6.85 1brqA1 TRP 105 HE1 0.05 -0.01 -0.12 -0.04 10.20 10.08 1brqA1 TRP 105 HE3 0.21 0.02 -0.19 -0.04 7.59 7.59 1brqA1 TRP 105 HZ2 0.04 -0.03 -0.11 -0.04 7.44 7.30 1brqA1 TRP 105 HZ3 0.23 0.08 -0.13 -0.04 7.13 7.27 1brqA1 TRP 105 HH2 0.04 0.00 -0.21 -0.04 7.19 6.99 1brqA1 ILE 106 H -0.01 0.67 0.28 -0.55 8.25 8.64 1brqA1 ILE 106 HA -0.16 0.15 1.08 -0.75 4.18 4.50 1brqA1 ILE 106 HB -0.73 -0.04 0.12 -0.04 1.89 1.20 1brqA1 ILE 106 HG12 -0.25 -0.10 -0.36 -0.04 1.49 0.74 1brqA1 ILE 106 HG13 -1.21 0.04 -0.07 -0.04 1.21 -0.07 1brqA1 ILE 106 HG23 -0.53 -0.01 -0.10 -0.04 0.93 0.25 1brqA1 ILE 106 HD13 -0.96 0.00 -0.18 -0.04 0.88 -0.30 1brqA1 VAL 107 H 0.02 0.39 0.30 -0.55 8.24 8.40 1brqA1 VAL 107 HA 0.07 0.09 0.51 -0.75 4.13 4.05 1brqA1 VAL 107 HB 0.02 0.10 0.02 -0.04 2.12 2.22 1brqA1 VAL 107 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.73 1brqA1 VAL 107 HG23 0.12 0.02 -0.11 -0.04 0.95 0.94 1brqA1 ASP 108 H -0.03 0.41 0.12 -0.55 8.40 8.35 1brqA1 ASP 108 HA -0.02 0.08 0.42 -0.75 4.63 4.36 1brqA1 ASP 108 HB2 0.04 0.18 -0.32 -0.04 2.71 2.58 1brqA1 ASP 108 HB3 0.15 -0.08 -0.16 -0.04 2.70 2.57 1brqA1 THR 109 H -0.14 0.38 0.19 -0.55 8.28 8.16 1brqA1 THR 109 HA -0.72 0.17 0.55 -0.75 4.39 3.63 1brqA1 THR 109 HB -0.23 0.03 0.05 -0.04 4.32 4.13 1brqA1 THR 109 HG23 -0.51 0.02 -0.17 -0.04 1.22 0.51 1brqA1 ASP 110 H -0.56 0.36 0.32 -0.55 8.40 7.97 1brqA1 ASP 110 HA -0.08 0.29 0.96 -0.75 4.63 5.04 1brqA1 ASP 110 HB2 0.08 0.08 0.20 -0.04 2.71 3.02 1brqA1 ASP 110 HB3 -0.04 0.02 -0.03 -0.04 2.70 2.60 1brqA1 TYR 111 H -0.18 0.02 0.09 -0.55 8.29 7.66 1brqA1 TYR 111 HA 0.37 0.09 0.33 -0.75 4.56 4.59 1brqA1 TYR 111 HB2 0.06 0.18 0.05 -0.04 3.06 3.32 1brqA1 TYR 111 HB3 0.09 0.27 -0.05 -0.04 2.98 3.25 1brqA1 TYR 111 HD2 0.17 0.10 -0.38 -0.04 7.15 7.01 1brqA1 TYR 111 HE2 -0.05 0.09 -0.05 -0.04 6.85 6.80 1brqA1 ASP 112 H 0.15 0.25 -0.55 -0.55 8.40 7.70 1brqA1 ASP 112 HA -0.05 0.39 1.04 -0.75 4.63 5.26 1brqA1 ASP 112 HB2 0.04 -0.06 0.02 -0.04 2.71 2.67 1brqA1 ASP 112 HB3 -0.00 0.05 0.14 -0.04 2.70 2.84 1brqA1 THR 113 H 0.15 -0.12 -0.04 -0.55 8.28 7.72 1brqA1 THR 113 HA 0.10 0.31 1.17 -0.75 4.39 5.21 1brqA1 THR 113 HB 0.29 -0.13 0.15 -0.04 4.32 4.60 1brqA1 THR 113 HG23 0.22 -0.00 -0.09 -0.04 1.22 1.31 1brqA1 TYR 114 H 0.16 -0.01 0.24 -0.55 8.29 8.12 1brqA1 TYR 114 HA 0.42 0.55 1.20 -0.75 4.56 5.97 1brqA1 TYR 114 HB2 0.10 0.08 0.14 -0.04 3.06 3.34 1brqA1 TYR 114 HB3 0.12 -0.07 -0.05 -0.04 2.98 2.94 1brqA1 TYR 114 HD2 0.05 0.00 -0.20 -0.04 7.15 6.96 1brqA1 TYR 114 HE2 0.01 0.04 -0.22 -0.04 6.85 6.64 1brqA1 ALA 115 H 0.26 0.59 0.46 -0.55 8.40 9.17 1brqA1 ALA 115 HA -0.17 0.18 0.94 -0.75 4.34 4.53 1brqA1 ALA 115 HB3 -0.54 0.01 -0.09 -0.04 1.41 0.74 1brqA1 VAL 116 H -0.01 0.57 0.32 -0.55 8.24 8.57 1brqA1 VAL 116 HA 0.05 0.31 1.08 -0.75 4.13 4.82 1brqA1 VAL 116 HB 0.01 0.03 0.17 -0.04 2.12 2.29 1brqA1 VAL 116 HG13 0.12 0.02 -0.24 -0.04 0.97 0.82 1brqA1 VAL 116 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 1brqA1 GLN 117 H 0.07 0.68 0.37 -0.55 8.47 9.05 1brqA1 GLN 117 HA -0.03 0.22 1.02 -0.75 4.36 4.82 1brqA1 GLN 117 HB2 0.12 -0.02 -0.02 -0.04 2.15 2.19 1brqA1 GLN 117 HB3 0.22 -0.03 0.08 -0.04 2.02 2.25 1brqA1 GLN 117 HG2 -0.49 0.03 0.13 -0.04 2.40 2.03 1brqA1 GLN 117 HG3 -0.52 -0.02 -0.11 -0.04 2.39 1.70 1brqA1 GLN 117 HE21 -0.00 0.01 -0.31 -0.04 6.97 6.63 1brqA1 GLN 117 HE22 -0.28 0.01 -0.17 -0.04 7.69 7.20 1brqA1 TYR 118 H -0.05 0.41 0.37 -0.55 8.29 8.47 1brqA1 TYR 118 HA -0.22 0.25 1.06 -0.75 4.56 4.89 1brqA1 TYR 118 HB2 -0.06 0.01 -0.15 -0.04 3.06 2.81 1brqA1 TYR 118 HB3 -0.05 -0.03 0.02 -0.04 2.98 2.88 1brqA1 TYR 118 HD2 -0.35 0.02 -0.06 -0.04 7.15 6.72 1brqA1 TYR 118 HE2 -0.17 0.00 -0.09 -0.04 6.85 6.55 1brqA1 SER 119 H -1.09 0.58 0.35 -0.55 8.46 7.76 1brqA1 SER 119 HA -0.98 0.12 0.77 -0.75 4.49 3.64 1brqA1 SER 119 HB2 -0.65 0.24 0.12 -0.04 3.95 3.62 1brqA1 SER 119 HB3 -2.05 -0.07 -0.08 -0.04 3.93 1.69 1brqA1 CYS 120 H -0.77 0.25 0.11 -0.55 8.50 7.54 1brqA1 CYS 120 HA -0.39 0.19 1.16 -0.75 4.58 4.78 1brqA1 CYS 120 HB2 -0.41 0.04 -0.04 -0.04 2.97 2.52 1brqA1 CYS 120 HB3 -0.41 0.02 0.09 -0.04 2.97 2.63 1brqA1 ARG 121 H -0.12 0.60 0.34 -0.55 8.46 8.74 1brqA1 ARG 121 HA -0.04 0.07 0.70 -0.75 4.34 4.32 1brqA1 ARG 121 HB2 -0.00 0.05 0.09 -0.04 1.90 2.01 1brqA1 ARG 121 HB3 0.02 -0.00 0.10 -0.04 1.80 1.88 1brqA1 ARG 121 HG2 0.04 -0.10 -0.11 -0.04 1.67 1.45 1brqA1 ARG 121 HG3 0.11 0.05 -0.06 -0.04 1.67 1.72 1brqA1 ARG 121 HD2 0.08 0.01 0.01 -0.04 3.22 3.27 1brqA1 ARG 121 HD3 0.20 -0.03 -0.07 -0.04 3.22 3.28 1brqA1 LEU 122 H -0.06 0.18 -0.01 -0.55 8.37 7.94 1brqA1 LEU 122 HA -0.02 0.13 0.70 -0.75 4.35 4.40 1brqA1 LEU 122 HB2 -0.01 0.11 -0.19 -0.04 1.64 1.51 1brqA1 LEU 122 HB3 -0.01 -0.06 -0.03 -0.04 1.64 1.50 1brqA1 LEU 122 HG -0.01 0.13 -0.23 -0.04 1.64 1.49 1brqA1 LEU 122 HD13 -0.00 -0.01 0.07 -0.04 0.93 0.95 1brqA1 LEU 122 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1brqA1 LEU 123 H -0.02 0.18 0.07 -0.55 8.37 8.06 1brqA1 LEU 123 HA -0.03 -0.03 0.61 -0.75 4.35 4.14 1brqA1 LEU 123 HB2 -0.01 -0.00 0.05 -0.04 1.64 1.64 1brqA1 LEU 123 HB3 -0.02 0.14 -0.00 -0.04 1.64 1.72 1brqA1 LEU 123 HG -0.02 0.01 -0.02 -0.04 1.64 1.56 1brqA1 LEU 123 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1brqA1 LEU 123 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.62 1brqA1 ASN 124 H -0.02 0.86 0.30 -0.55 8.53 9.12 1brqA1 ASN 124 HA -0.01 0.20 0.66 -0.75 4.76 4.85 1brqA1 ASN 124 HB2 -0.01 0.07 0.06 -0.04 2.88 2.96 1brqA1 ASN 124 HB3 -0.01 -0.17 0.10 -0.04 2.79 2.68 1brqA1 ASN 124 HD21 0.00 0.10 -0.11 -0.04 7.03 6.98 1brqA1 ASN 124 HD22 0.00 -0.09 -0.24 -0.04 7.74 7.37 1brqA1 LEU 125 H -0.00 0.20 0.16 -0.55 8.37 8.17 1brqA1 LEU 125 HA -0.00 0.15 0.42 -0.75 4.35 4.16 1brqA1 LEU 125 HB2 -0.00 -0.02 0.14 -0.04 1.64 1.72 1brqA1 LEU 125 HB3 -0.00 0.04 0.06 -0.04 1.64 1.70 1brqA1 LEU 125 HG -0.00 0.02 0.06 -0.04 1.64 1.68 1brqA1 LEU 125 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 1brqA1 LEU 125 HD23 -0.00 0.00 0.04 -0.04 0.89 0.89 1brqA1 ASP 126 H -0.01 -0.02 -0.44 -0.55 8.40 7.38 1brqA1 ASP 126 HA -0.01 0.29 0.89 -0.75 4.63 5.05 1brqA1 ASP 126 HB2 -0.00 0.06 0.12 -0.04 2.71 2.84 1brqA1 ASP 126 HB3 -0.00 0.01 -0.01 -0.04 2.70 2.66 1brqA1 GLY 127 H -0.01 0.45 -0.30 -0.55 8.43 8.02 1brqA1 GLY 127 HA2 -0.03 0.04 0.31 -0.51 4.01 3.83 1brqA1 GLY 127 HA3 -0.03 0.19 0.74 -0.51 4.01 4.39 1brqA1 THR 128 H -0.02 -0.03 -0.30 -0.55 8.28 7.37 1brqA1 THR 128 HA -0.06 0.26 0.73 -0.75 4.39 4.56 1brqA1 THR 128 HB 0.02 0.16 0.10 -0.04 4.32 4.56 1brqA1 THR 128 HG23 -0.00 -0.02 -0.23 -0.04 1.22 0.93 1brqA1 CYS 129 H 0.02 0.30 0.22 -0.55 8.50 8.49 1brqA1 CYS 129 HA -0.02 0.02 0.64 -0.75 4.58 4.47 1brqA1 CYS 129 HB2 0.06 0.03 0.07 -0.04 2.97 3.09 1brqA1 CYS 129 HB3 0.10 0.12 0.05 -0.04 2.97 3.20 1brqA1 ALA 130 H -0.02 0.65 0.40 -0.55 8.40 8.88 1brqA1 ALA 130 HA -0.00 0.16 0.82 -0.75 4.34 4.56 1brqA1 ALA 130 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.32 1brqA1 ASP 131 H -0.03 -0.01 -0.08 -0.55 8.40 7.73 1brqA1 ASP 131 HA -0.02 0.13 0.60 -0.75 4.63 4.58 1brqA1 ASP 131 HB2 -0.01 0.23 -0.15 -0.04 2.71 2.73 1brqA1 ASP 131 HB3 -0.02 -0.17 0.11 -0.04 2.70 2.57 1brqA1 SER 132 H -0.03 0.29 0.15 -0.55 8.46 8.32 1brqA1 SER 132 HA -0.21 0.14 1.19 -0.75 4.49 4.86 1brqA1 SER 132 HB2 -0.20 0.06 0.11 -0.04 3.95 3.87 1brqA1 SER 132 HB3 -0.03 -0.17 -0.05 -0.04 3.93 3.64 1brqA1 TYR 133 H -0.48 0.73 0.46 -0.55 8.29 8.45 1brqA1 TYR 133 HA -0.25 0.33 0.60 -0.75 4.56 4.49 1brqA1 TYR 133 HB2 -0.30 0.10 0.16 -0.04 3.06 2.98 1brqA1 TYR 133 HB3 -0.18 0.03 -0.16 -0.04 2.98 2.63 1brqA1 TYR 133 HD2 -0.19 -0.01 -0.27 -0.04 7.15 6.64 1brqA1 TYR 133 HE2 0.08 -0.03 -0.19 -0.04 6.85 6.67 1brqA1 SER 134 H -0.28 0.47 0.34 -0.55 8.46 8.45 1brqA1 SER 134 HA -0.10 0.19 0.89 -0.75 4.49 4.72 1brqA1 SER 134 HB2 -0.07 0.00 -0.14 -0.04 3.95 3.70 1brqA1 SER 134 HB3 -0.31 -0.10 -0.05 -0.04 3.93 3.43 1brqA1 PHE 135 H 0.09 0.50 0.25 -0.55 8.34 8.63 1brqA1 PHE 135 HA -0.11 0.35 1.07 -0.75 4.62 5.17 1brqA1 PHE 135 HB2 -0.15 -0.09 -0.03 -0.04 3.15 2.84 1brqA1 PHE 135 HB3 -1.23 0.01 -0.18 -0.04 3.06 1.62 1brqA1 PHE 135 HD2 -0.02 -0.01 -0.17 -0.04 7.28 7.04 1brqA1 PHE 135 HE2 0.09 0.00 -0.17 -0.04 7.38 7.26 1brqA1 PHE 135 HZ 0.00 0.04 -0.13 -0.04 7.32 7.19 1brqA1 VAL 136 H -0.01 0.73 0.38 -0.55 8.24 8.79 1brqA1 VAL 136 HA -0.02 0.20 0.99 -0.75 4.13 4.55 1brqA1 VAL 136 HB -0.02 -0.17 0.26 -0.04 2.12 2.15 1brqA1 VAL 136 HG13 0.03 0.00 -0.08 -0.04 0.97 0.88 1brqA1 VAL 136 HG23 -0.22 0.01 -0.06 -0.04 0.95 0.64 1brqA1 PHE 137 H 0.13 1.05 0.40 -0.55 8.34 9.37 1brqA1 PHE 137 HA 0.22 0.31 1.48 -0.75 4.62 5.88 1brqA1 PHE 137 HB2 -0.34 -0.09 -0.08 -0.04 3.15 2.60 1brqA1 PHE 137 HB3 0.16 0.04 -0.22 -0.04 3.06 3.00 1brqA1 PHE 137 HD2 0.06 0.02 -0.47 -0.04 7.28 6.84 1brqA1 PHE 137 HE2 0.03 0.00 -0.23 -0.04 7.38 7.14 1brqA1 PHE 137 HZ -0.51 0.01 -0.22 -0.04 7.32 6.55 1brqA1 SER 138 H 0.58 0.84 0.36 -0.55 8.46 9.70 1brqA1 SER 138 HA 0.51 0.34 1.31 -0.75 4.49 5.90 1brqA1 SER 138 HB2 0.23 -0.06 -0.04 -0.04 3.95 4.04 1brqA1 SER 138 HB3 0.24 0.05 0.08 -0.04 3.93 4.26 1brqA1 ARG 139 H 0.27 0.73 0.26 -0.55 8.46 9.17 1brqA1 ARG 139 HA -0.20 0.16 0.50 -0.75 4.34 4.04 1brqA1 ARG 139 HB2 -0.15 -0.10 -0.04 -0.04 1.90 1.57 1brqA1 ARG 139 HB3 -0.11 0.01 0.10 -0.04 1.80 1.75 1brqA1 ARG 139 HG2 -0.34 -0.02 0.10 -0.04 1.67 1.37 1brqA1 ARG 139 HG3 -0.67 0.15 0.16 -0.04 1.67 1.26 1brqA1 ARG 139 HD2 -1.37 -0.24 -0.35 -0.04 3.22 1.22 1brqA1 ARG 139 HD3 -0.47 -0.00 0.05 -0.04 3.22 2.76 1brqA1 ASP 140 H 0.10 0.02 -0.44 -0.55 8.40 7.53 1brqA1 ASP 140 HA -0.15 0.31 1.01 -0.75 4.63 5.05 1brqA1 ASP 140 HB2 -0.04 0.05 -0.05 -0.04 2.71 2.63 1brqA1 ASP 140 HB3 -0.02 0.12 0.14 -0.04 2.70 2.90 1brqA1 PRO 141 HA -0.50 0.09 0.34 -0.51 4.44 3.86 1brqA1 PRO 141 HB2 -0.33 0.04 0.08 -0.04 2.28 2.03 1brqA1 PRO 141 HB3 -0.74 0.02 0.12 -0.04 2.02 1.37 1brqA1 PRO 141 HG2 -0.36 0.03 0.03 -0.04 2.03 1.69 1brqA1 PRO 141 HG3 -0.84 0.05 0.04 -0.04 2.03 1.24 1brqA1 PRO 141 HD2 -0.38 0.12 0.23 -0.04 3.68 3.61 1brqA1 PRO 141 HD3 -1.36 0.20 0.04 -0.04 3.65 2.49 1brqA1 ASN 142 H -0.13 0.06 -0.90 -0.55 8.53 7.03 1brqA1 ASN 142 HA -0.06 0.28 1.11 -0.75 4.76 5.34 1brqA1 ASN 142 HB2 -0.06 -0.00 -0.06 -0.04 2.88 2.72 1brqA1 ASN 142 HB3 -0.04 -0.02 0.10 -0.04 2.79 2.79 1brqA1 ASN 142 HD21 -0.08 0.01 -0.09 -0.04 7.03 6.84 1brqA1 ASN 142 HD22 -0.07 -0.01 -0.08 -0.04 7.74 7.54 1brqA1 GLY 143 H -0.03 0.40 0.08 -0.55 8.43 8.34 1brqA1 GLY 143 HA2 0.04 -0.02 0.31 -0.51 4.01 3.83 1brqA1 GLY 143 HA3 0.01 0.24 0.90 -0.51 4.01 4.65 1brqA1 LEU 144 H 0.03 0.12 0.14 -0.55 8.37 8.12 1brqA1 LEU 144 HA 0.07 0.26 0.97 -0.75 4.35 4.89 1brqA1 LEU 144 HB2 0.02 -0.05 -0.14 -0.04 1.64 1.43 1brqA1 LEU 144 HB3 0.09 -0.03 0.07 -0.04 1.64 1.72 1brqA1 LEU 144 HG 0.10 -0.05 -0.07 -0.04 1.64 1.58 1brqA1 LEU 144 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.74 1brqA1 LEU 144 HD23 0.25 0.02 -0.05 -0.04 0.89 1.06 1brqA1 PRO 145 HA 0.01 0.25 0.50 -0.51 4.44 4.70 1brqA1 PRO 145 HB2 0.02 -0.23 0.05 -0.04 2.28 2.08 1brqA1 PRO 145 HB3 0.02 0.16 0.13 -0.04 2.02 2.29 1brqA1 PRO 145 HG2 0.07 -0.05 0.13 -0.04 2.03 2.14 1brqA1 PRO 145 HG3 0.05 0.16 0.10 -0.04 2.03 2.30 1brqA1 PRO 145 HD2 0.09 0.04 0.25 -0.04 3.68 4.02 1brqA1 PRO 145 HD3 0.05 0.32 0.21 -0.04 3.65 4.19 1brqA1 PRO 146 HA -0.02 0.10 0.34 -0.51 4.44 4.35 1brqA1 PRO 146 HB2 -0.01 0.05 -0.06 -0.04 2.28 2.22 1brqA1 PRO 146 HB3 -0.01 0.08 0.11 -0.04 2.02 2.15 1brqA1 PRO 146 HG2 -0.00 0.06 0.08 -0.04 2.03 2.12 1brqA1 PRO 146 HG3 -0.00 0.11 0.11 -0.04 2.03 2.20 1brqA1 PRO 146 HD2 0.00 0.07 0.20 -0.04 3.68 3.92 1brqA1 PRO 146 HD3 0.00 0.25 0.26 -0.04 3.65 4.12 1brqA1 GLU 147 H -0.00 0.07 -0.51 -0.55 8.60 7.61 1brqA1 GLU 147 HA -0.02 0.14 0.51 -0.75 4.29 4.16 1brqA1 GLU 147 HB2 0.02 -0.00 0.01 -0.04 2.09 2.08 1brqA1 GLU 147 HB3 0.01 0.04 0.04 -0.04 1.99 2.03 1brqA1 GLU 147 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1brqA1 GLU 147 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 1brqA1 ALA 148 H -0.00 0.24 -0.02 -0.55 8.40 8.07 1brqA1 ALA 148 HA -0.17 0.06 0.50 -0.75 4.34 3.97 1brqA1 ALA 148 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 1brqA1 GLN 149 H -0.05 0.66 -0.25 -0.55 8.47 8.27 1brqA1 GLN 149 HA -0.11 -0.00 0.27 -0.75 4.36 3.76 1brqA1 GLN 149 HB2 -0.03 0.06 -0.19 -0.04 2.15 1.94 1brqA1 GLN 149 HB3 -0.05 0.06 -0.07 -0.04 2.02 1.92 1brqA1 GLN 149 HG2 -0.07 -0.03 0.03 -0.04 2.40 2.28 1brqA1 GLN 149 HG3 -0.05 -0.05 -0.04 -0.04 2.39 2.21 1brqA1 GLN 149 HE21 -0.01 0.05 -0.01 -0.04 6.97 6.96 1brqA1 GLN 149 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.55 1brqA1 LYS 150 H -0.09 0.33 -0.56 -0.55 8.42 7.55 1brqA1 LYS 150 HA -0.08 0.05 0.43 -0.75 4.32 3.96 1brqA1 LYS 150 HB2 -0.05 0.19 0.18 -0.04 1.87 2.14 1brqA1 LYS 150 HB3 -0.06 -0.00 0.01 -0.04 1.79 1.70 1brqA1 LYS 150 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.35 1brqA1 LYS 150 HG3 -0.05 -0.03 0.04 -0.04 1.46 1.38 1brqA1 LYS 150 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 1brqA1 LYS 150 HD3 -0.03 0.13 0.03 -0.04 1.68 1.76 1brqA1 LYS 150 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 1brqA1 LYS 150 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1brqA1 ILE 151 H -0.16 0.35 0.00 -0.55 8.25 7.89 1brqA1 ILE 151 HA -0.10 0.08 0.48 -0.75 4.18 3.90 1brqA1 ILE 151 HB -0.07 0.01 0.07 -0.04 1.89 1.85 1brqA1 ILE 151 HG12 -0.25 -0.01 -0.02 -0.04 1.49 1.17 1brqA1 ILE 151 HG13 -0.55 0.04 0.04 -0.04 1.21 0.70 1brqA1 ILE 151 HG23 -0.06 0.04 0.06 -0.04 0.93 0.93 1brqA1 ILE 151 HD13 -0.11 -0.02 -0.36 -0.04 0.88 0.35 1brqA1 VAL 152 H -0.31 0.56 -0.23 -0.55 8.24 7.72 1brqA1 VAL 152 HA -0.19 0.00 0.28 -0.75 4.13 3.47 1brqA1 VAL 152 HB -0.20 0.13 0.03 -0.04 2.12 2.04 1brqA1 VAL 152 HG13 -0.17 -0.01 -0.18 -0.04 0.97 0.57 1brqA1 VAL 152 HG23 -0.34 -0.01 -0.07 -0.04 0.95 0.49 1brqA1 ARG 153 H -0.14 0.52 -0.24 -0.55 8.46 8.05 1brqA1 ARG 153 HA -0.16 -0.02 0.39 -0.75 4.34 3.79 1brqA1 ARG 153 HB2 -0.10 0.02 0.08 -0.04 1.90 1.86 1brqA1 ARG 153 HB3 -0.08 0.07 0.07 -0.04 1.80 1.82 1brqA1 ARG 153 HG2 -0.07 0.02 -0.07 -0.04 1.67 1.51 1brqA1 ARG 153 HG3 -0.11 -0.10 0.12 -0.04 1.67 1.54 1brqA1 ARG 153 HD2 -0.07 -0.06 0.01 -0.04 3.22 3.05 1brqA1 ARG 153 HD3 -0.06 0.04 -0.01 -0.04 3.22 3.14 1brqA1 GLN 154 H -0.10 0.47 -0.27 -0.55 8.47 8.02 1brqA1 GLN 154 HA -0.07 -0.01 0.40 -0.75 4.36 3.93 1brqA1 GLN 154 HB2 -0.07 0.07 0.19 -0.04 2.15 2.30 1brqA1 GLN 154 HB3 -0.07 0.10 0.19 -0.04 2.02 2.19 1brqA1 GLN 154 HG2 -0.05 -0.02 -0.03 -0.04 2.40 2.26 1brqA1 GLN 154 HG3 -0.04 -0.02 0.04 -0.04 2.39 2.33 1brqA1 GLN 154 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1brqA1 GLN 154 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1brqA1 ARG 155 H -0.11 0.92 -0.05 -0.55 8.46 8.67 1brqA1 ARG 155 HA -0.10 0.05 0.44 -0.75 4.34 3.98 1brqA1 ARG 155 HB2 -0.08 -0.02 -0.05 -0.04 1.90 1.72 1brqA1 ARG 155 HB3 -0.07 -0.00 0.00 -0.04 1.80 1.69 1brqA1 ARG 155 HG2 -0.08 0.05 -0.10 -0.04 1.67 1.50 1brqA1 ARG 155 HG3 0.00 -0.06 -0.16 -0.04 1.67 1.42 1brqA1 ARG 155 HD2 -0.05 -0.07 -0.10 -0.04 3.22 2.96 1brqA1 ARG 155 HD3 -0.07 -0.06 -0.14 -0.04 3.22 2.91 1brqA1 GLN 156 H -0.15 0.59 -0.15 -0.55 8.47 8.22 1brqA1 GLN 156 HA -0.05 0.03 0.26 -0.75 4.36 3.84 1brqA1 GLN 156 HB2 -0.15 0.09 0.03 -0.04 2.15 2.08 1brqA1 GLN 156 HB3 -0.10 -0.09 -0.11 -0.04 2.02 1.69 1brqA1 GLN 156 HG2 -0.73 -0.04 -0.08 -0.04 2.40 1.50 1brqA1 GLN 156 HG3 -0.29 0.43 0.02 -0.04 2.39 2.50 1brqA1 GLN 156 HE21 -0.47 -0.03 -0.08 -0.04 6.97 6.35 1brqA1 GLN 156 HE22 -1.54 0.00 -0.12 -0.04 7.69 5.99 1brqA1 GLU 157 H -0.09 0.47 -0.52 -0.55 8.60 7.91 1brqA1 GLU 157 HA -0.05 -0.07 0.63 -0.75 4.29 4.04 1brqA1 GLU 157 HB2 -0.06 0.12 0.14 -0.04 2.09 2.25 1brqA1 GLU 157 HB3 -0.06 0.09 0.09 -0.04 1.99 2.07 1brqA1 GLU 157 HG2 -0.03 0.01 -0.00 -0.04 2.34 2.28 1brqA1 GLU 157 HG3 -0.03 -0.05 0.08 -0.04 2.34 2.30 1brqA1 GLU 158 H -0.12 0.43 0.01 -0.55 8.60 8.37 1brqA1 GLU 158 HA -0.11 0.08 0.43 -0.75 4.29 3.93 1brqA1 GLU 158 HB2 -0.18 0.05 0.08 -0.04 2.09 2.00 1brqA1 GLU 158 HB3 -0.13 -0.03 0.11 -0.04 1.99 1.91 1brqA1 GLU 158 HG2 -0.05 -0.04 0.03 -0.04 2.34 2.24 1brqA1 GLU 158 HG3 -0.08 0.08 0.06 -0.04 2.34 2.37 1brqA1 LEU 159 H -0.28 0.22 -0.63 -0.55 8.37 7.14 1brqA1 LEU 159 HA -1.48 0.14 0.57 -0.75 4.35 2.83 1brqA1 LEU 159 HB2 -0.26 -0.00 -0.07 -0.04 1.64 1.27 1brqA1 LEU 159 HB3 -0.67 -0.04 0.03 -0.04 1.64 0.92 1brqA1 LEU 159 HG -0.43 0.13 -0.10 -0.04 1.64 1.20 1brqA1 LEU 159 HD13 -0.18 -0.04 -0.14 -0.04 0.93 0.54 1brqA1 LEU 159 HD23 -1.24 0.01 -0.10 -0.04 0.89 -0.48 1brqA1 CYS 160 H -0.16 0.48 -0.60 -0.55 8.50 7.68 1brqA1 CYS 160 HA -0.03 0.04 0.32 -0.75 4.58 4.16 1brqA1 CYS 160 HB2 0.07 0.15 0.12 -0.04 2.97 3.27 1brqA1 CYS 160 HB3 0.04 -0.06 0.17 -0.04 2.97 3.07 1brqA1 LEU 161 H -0.02 0.38 -0.07 -0.55 8.37 8.11 1brqA1 LEU 161 HA -0.00 0.22 0.76 -0.75 4.35 4.57 1brqA1 LEU 161 HB2 0.16 -0.01 -0.12 -0.04 1.64 1.63 1brqA1 LEU 161 HB3 -0.13 -0.11 -0.01 -0.04 1.64 1.35 1brqA1 LEU 161 HG -0.04 0.42 -0.54 -0.04 1.64 1.43 1brqA1 LEU 161 HD13 0.02 -0.05 -0.13 -0.04 0.93 0.73 1brqA1 LEU 161 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.73 1brqA1 ALA 162 H 0.03 0.07 -0.01 -0.55 8.40 7.94 1brqA1 ALA 162 HA 0.08 -0.09 0.29 -0.75 4.34 3.87 1brqA1 ALA 162 HB3 -0.01 0.01 -0.10 -0.04 1.41 1.27 1brqA1 ARG 163 H 0.05 0.05 0.13 -0.55 8.46 8.14 1brqA1 ARG 163 HA 0.05 -0.02 0.35 -0.75 4.34 3.97 1brqA1 ARG 163 HB2 0.01 0.14 0.02 -0.04 1.90 2.03 1brqA1 ARG 163 HB3 0.01 0.01 0.13 -0.04 1.80 1.90 1brqA1 ARG 163 HG2 0.00 -0.01 0.03 -0.04 1.67 1.64 1brqA1 ARG 163 HG3 0.01 -0.14 -0.28 -0.04 1.67 1.22 1brqA1 ARG 163 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.18 1brqA1 ARG 163 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1brqA1 GLN 164 H 0.17 -0.43 -0.00 -0.55 8.47 7.67 1brqA1 GLN 164 HA -0.00 0.10 0.67 -0.75 4.36 4.37 1brqA1 GLN 164 HB2 0.01 0.21 -0.37 -0.04 2.15 1.95 1brqA1 GLN 164 HB3 -0.11 -0.08 -0.04 -0.04 2.02 1.75 1brqA1 GLN 164 HG2 -0.05 -0.08 0.13 -0.04 2.40 2.37 1brqA1 GLN 164 HG3 -0.02 0.06 0.08 -0.04 2.39 2.48 1brqA1 GLN 164 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.87 1brqA1 GLN 164 HE22 -0.06 -0.03 0.03 -0.04 7.69 7.59 1brqA1 TYR 165 H 0.30 -0.39 0.13 -0.55 8.29 7.78 1brqA1 TYR 165 HA -0.06 0.18 0.49 -0.75 4.56 4.42 1brqA1 TYR 165 HB2 -0.04 -0.09 -0.02 -0.04 3.06 2.86 1brqA1 TYR 165 HB3 -0.05 -0.06 -0.06 -0.04 2.98 2.77 1brqA1 TYR 165 HD2 -0.07 -0.06 -0.29 -0.04 7.15 6.69 1brqA1 TYR 165 HE2 -0.09 -0.02 -0.35 -0.04 6.85 6.36 1brqA1 ARG 166 H 0.11 0.40 0.26 -0.55 8.46 8.68 1brqA1 ARG 166 HA 0.04 0.01 0.65 -0.75 4.34 4.29 1brqA1 ARG 166 HB2 0.01 -0.03 0.11 -0.04 1.90 1.94 1brqA1 ARG 166 HB3 -0.00 0.09 -0.10 -0.04 1.80 1.74 1brqA1 ARG 166 HG2 -0.03 0.06 0.10 -0.04 1.67 1.75 1brqA1 ARG 166 HG3 0.00 -0.06 0.03 -0.04 1.67 1.60 1brqA1 ARG 166 HD2 -0.01 0.07 -0.03 -0.04 3.22 3.21 1brqA1 ARG 166 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.13 1brqA1 LEU 167 H 0.03 0.10 0.14 -0.55 8.37 8.09 1brqA1 LEU 167 HA 0.05 0.12 0.55 -0.75 4.35 4.31 1brqA1 LEU 167 HB2 0.03 -0.04 0.18 -0.04 1.64 1.76 1brqA1 LEU 167 HB3 0.04 0.02 -0.05 -0.04 1.64 1.60 1brqA1 LEU 167 HG 0.03 0.03 0.02 -0.04 1.64 1.68 1brqA1 LEU 167 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 1brqA1 LEU 167 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 1brqA1 ILE 168 H 0.09 0.78 0.44 -0.55 8.25 9.01 1brqA1 ILE 168 HA 0.01 0.17 1.11 -0.75 4.18 4.72 1brqA1 ILE 168 HB 0.14 0.10 -0.06 -0.04 1.89 2.04 1brqA1 ILE 168 HG12 0.06 -0.01 -0.05 -0.04 1.49 1.44 1brqA1 ILE 168 HG13 0.04 0.14 -0.14 -0.04 1.21 1.21 1brqA1 ILE 168 HG23 -0.14 -0.06 -0.01 -0.04 0.93 0.67 1brqA1 ILE 168 HD13 0.14 -0.06 -0.50 -0.04 0.88 0.42 1brqA1 VAL 169 H -0.04 0.15 0.23 -0.55 8.24 8.03 1brqA1 VAL 169 HA 0.09 0.20 0.66 -0.75 4.13 4.32 1brqA1 VAL 169 HB -0.02 -0.02 0.11 -0.04 2.12 2.15 1brqA1 VAL 169 HG13 0.03 -0.05 -0.12 -0.04 0.97 0.79 1brqA1 VAL 169 HG23 0.02 0.04 -0.05 -0.04 0.95 0.93 1brqA1 HIS 170 H 0.15 0.30 -0.02 -0.55 8.41 8.29 1brqA1 HIS 170 HA 0.08 -0.00 0.70 -0.75 4.63 4.66 1brqA1 HIS 170 HB2 0.05 0.11 0.23 -0.04 3.26 3.61 1brqA1 HIS 170 HB3 0.08 0.03 0.14 -0.04 3.20 3.42 1brqA1 HIS 170 HD2 0.09 0.13 -0.15 -0.04 6.97 6.99 1brqA1 HIS 170 HE1 0.25 0.18 -0.05 -0.04 7.75 8.08 1brqA1 ASN 171 H 0.07 0.11 0.02 -0.55 8.53 8.18 1brqA1 ASN 171 HA 0.06 0.22 0.70 -0.75 4.76 4.99 1brqA1 ASN 171 HB2 0.05 0.08 0.12 -0.04 2.88 3.09 1brqA1 ASN 171 HB3 0.05 0.00 0.05 -0.04 2.79 2.85 1brqA1 ASN 171 HD21 0.07 0.00 -0.05 -0.04 7.03 7.01 1brqA1 ASN 171 HD22 0.05 0.05 -0.02 -0.04 7.74 7.78 1brqA1 GLY 172 H 0.10 -0.08 -0.22 -0.55 8.43 7.68 1brqA1 GLY 172 HA2 0.07 0.08 0.16 -0.51 4.01 3.81 1brqA1 GLY 172 HA3 0.03 0.21 0.59 -0.51 4.01 4.33 1brqA1 TYR 173 H 0.14 -0.13 -0.05 -0.55 8.29 7.71 1brqA1 TYR 173 HA -0.00 0.10 0.27 -0.75 4.56 4.17 1brqA1 TYR 173 HB2 -0.02 -0.07 0.06 -0.04 3.06 2.99 1brqA1 TYR 173 HB3 -0.03 -0.08 0.10 -0.04 2.98 2.92 1brqA1 TYR 173 HD2 -0.03 0.01 -0.25 -0.04 7.15 6.85 1brqA1 TYR 173 HE2 -0.03 -0.02 -0.07 -0.04 6.85 6.69 1brqA1 CYS 174 H 0.18 -0.08 -0.06 -0.55 8.50 7.99 1brqA1 CYS 174 HA 0.16 -0.00 0.13 -0.75 4.58 4.11 1brqA1 CYS 174 HB2 0.08 -0.06 0.07 -0.04 2.97 3.02 1brqA1 CYS 174 HB3 0.05 0.04 0.01 -0.04 2.97 3.03