============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 3 1.000 -14.176 39.950 34.532 -99.200 -91.000 PHE 7 1.000 -8.957 40.535 32.338 -99.200 -91.000 HIS 13 0.900 2.712 42.088 36.032 -99.200 -91.000 HIS 17 0.900 -2.212 54.857 31.033 -99.200 -91.000 TYR 47 0.840 -5.607 30.622 17.543 -99.200 -91.000 HIS 48 0.900 -15.215 27.445 16.841 -99.200 -91.000 TYR 50 0.840 -9.259 31.709 21.939 -99.200 -91.000 TYR 51 0.840 -15.078 37.379 19.056 -99.200 -91.000 TYR 58 0.840 -0.898 47.376 28.994 -99.200 -91.000 PHE 71 1.000 -13.795 41.291 29.421 -99.200 -91.000 HIS 76 0.900 3.311 47.247 26.546 -99.200 -91.000 TYR 81 0.840 6.320 41.439 19.676 -99.200 -91.000 TYR 83 0.840 2.150 34.571 26.754 -99.200 -91.000 PHE 84 1.000 4.271 34.054 15.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bpqB1 VAL 3 HA -0.10 -0.01 0.32 -0.75 4.13 3.59 3bpqB1 VAL 3 HB -0.60 -0.01 -0.13 -0.04 2.12 1.34 3bpqB1 VAL 3 HG13 0.08 -0.01 -0.06 -0.04 0.97 0.94 3bpqB1 VAL 3 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.81 3bpqB1 LEU 4 H -0.21 0.62 0.37 -0.55 8.37 8.61 3bpqB1 LEU 4 HA -0.09 0.20 0.78 -0.75 4.35 4.49 3bpqB1 LEU 4 HB2 -0.08 -0.03 0.01 -0.04 1.64 1.50 3bpqB1 LEU 4 HB3 -0.03 -0.07 0.06 -0.04 1.64 1.55 3bpqB1 LEU 4 HG -0.04 0.07 -0.26 -0.04 1.64 1.36 3bpqB1 LEU 4 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 3bpqB1 LEU 4 HD23 0.02 0.03 0.06 -0.04 0.89 0.96 3bpqB1 PHE 5 H 0.10 0.25 0.11 -0.55 8.34 8.25 3bpqB1 PHE 5 HA -0.12 0.22 0.99 -0.75 4.62 4.95 3bpqB1 PHE 5 HB2 -0.04 -0.03 0.06 -0.04 3.15 3.10 3bpqB1 PHE 5 HB3 -0.06 0.04 -0.02 -0.04 3.06 2.97 3bpqB1 PHE 5 HD2 -0.51 -0.01 -0.10 -0.04 7.28 6.62 3bpqB1 PHE 5 HE2 -0.58 0.03 -0.13 -0.04 7.38 6.65 3bpqB1 PHE 5 HZ -0.42 0.01 -0.11 -0.04 7.32 6.75 3bpqB1 ALA 6 H 0.07 0.54 0.19 -0.55 8.40 8.65 3bpqB1 ALA 6 HA 0.08 0.06 0.58 -0.75 4.34 4.30 3bpqB1 ALA 6 HB3 0.09 0.01 0.18 -0.04 1.41 1.65 3bpqB1 LYS 7 H 0.08 0.16 0.21 -0.55 8.42 8.31 3bpqB1 LYS 7 HA 0.09 0.12 0.39 -0.75 4.32 4.16 3bpqB1 LYS 7 HB2 0.06 0.01 0.21 -0.04 1.87 2.11 3bpqB1 LYS 7 HB3 0.06 0.01 0.05 -0.04 1.79 1.86 3bpqB1 LYS 7 HG2 0.05 0.04 0.09 -0.04 1.46 1.60 3bpqB1 LYS 7 HG3 0.04 0.03 0.05 -0.04 1.46 1.54 3bpqB1 LYS 7 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.63 3bpqB1 LYS 7 HD3 0.04 -0.05 0.07 -0.04 1.68 1.70 3bpqB1 LYS 7 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 3bpqB1 LYS 7 HE3 0.02 0.02 0.02 -0.04 2.99 3.02 3bpqB1 THR 8 H 0.09 0.07 -0.18 -0.55 8.28 7.72 3bpqB1 THR 8 HA 0.07 0.03 0.39 -0.75 4.39 4.13 3bpqB1 THR 8 HB 0.09 0.08 0.09 -0.04 4.32 4.54 3bpqB1 THR 8 HG23 0.06 0.01 -0.04 -0.04 1.22 1.20 3bpqB1 PHE 9 H 0.27 0.23 -0.17 -0.55 8.34 8.11 3bpqB1 PHE 9 HA 0.07 -0.08 0.37 -0.75 4.62 4.22 3bpqB1 PHE 9 HB2 0.14 0.10 0.02 -0.04 3.15 3.37 3bpqB1 PHE 9 HB3 0.15 0.09 -0.04 -0.04 3.06 3.22 3bpqB1 PHE 9 HD2 0.09 -0.03 -0.53 -0.04 7.28 6.78 3bpqB1 PHE 9 HE2 0.12 0.04 -0.21 -0.04 7.38 7.29 3bpqB1 PHE 9 HZ 0.21 -0.00 -0.12 -0.04 7.32 7.37 3bpqB1 VAL 10 H 0.17 0.43 -0.30 -0.55 8.24 7.99 3bpqB1 VAL 10 HA 0.00 0.03 0.44 -0.75 4.13 3.85 3bpqB1 VAL 10 HB 0.03 0.14 0.14 -0.04 2.12 2.39 3bpqB1 VAL 10 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 3bpqB1 VAL 10 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 3bpqB1 LYS 11 H 0.02 0.29 -0.03 -0.55 8.42 8.15 3bpqB1 LYS 11 HA -0.05 0.03 0.49 -0.75 4.32 4.04 3bpqB1 LYS 11 HB2 0.03 -0.03 0.17 -0.04 1.87 2.00 3bpqB1 LYS 11 HB3 0.04 0.08 0.13 -0.04 1.79 2.01 3bpqB1 LYS 11 HG2 0.04 -0.00 0.00 -0.04 1.46 1.46 3bpqB1 LYS 11 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 3bpqB1 LYS 11 HD2 0.05 -0.03 0.02 -0.04 1.69 1.70 3bpqB1 LYS 11 HD3 0.08 0.00 -0.02 -0.04 1.68 1.70 3bpqB1 LYS 11 HE2 0.04 -0.00 0.00 -0.04 2.99 2.98 3bpqB1 LYS 11 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.99 3bpqB1 ASP 12 H -0.03 0.57 -0.09 -0.55 8.40 8.31 3bpqB1 ASP 12 HA 0.08 0.00 0.42 -0.75 4.63 4.38 3bpqB1 ASP 12 HB2 -0.22 0.12 0.21 -0.04 2.71 2.78 3bpqB1 ASP 12 HB3 -0.14 0.14 0.14 -0.04 2.70 2.80 3bpqB1 LEU 13 H -0.19 0.39 -0.32 -0.55 8.37 7.70 3bpqB1 LEU 13 HA -0.22 -0.02 0.44 -0.75 4.35 3.79 3bpqB1 LEU 13 HB2 -0.29 0.20 0.16 -0.04 1.64 1.67 3bpqB1 LEU 13 HB3 -0.14 0.08 0.06 -0.04 1.64 1.60 3bpqB1 LEU 13 HG -0.13 -0.02 0.01 -0.04 1.64 1.45 3bpqB1 LEU 13 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.59 3bpqB1 LEU 13 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.74 3bpqB1 LYS 14 H -0.16 0.38 -0.19 -0.55 8.42 7.90 3bpqB1 LYS 14 HA -0.13 0.03 0.45 -0.75 4.32 3.92 3bpqB1 LYS 14 HB2 -0.29 0.20 0.14 -0.04 1.87 1.88 3bpqB1 LYS 14 HB3 -0.25 -0.05 0.08 -0.04 1.79 1.52 3bpqB1 LYS 14 HG2 -0.10 -0.04 0.06 -0.04 1.46 1.33 3bpqB1 LYS 14 HG3 -0.11 0.13 0.08 -0.04 1.46 1.52 3bpqB1 LYS 14 HD2 -0.12 -0.02 0.03 -0.04 1.69 1.55 3bpqB1 LYS 14 HD3 -0.07 -0.04 0.02 -0.04 1.68 1.55 3bpqB1 LYS 14 HE2 -0.09 0.06 0.05 -0.04 2.99 2.96 3bpqB1 LYS 14 HE3 -0.06 -0.04 0.01 -0.04 2.99 2.86 3bpqB1 HIS 15 H -0.08 0.26 -0.57 -0.55 8.41 7.47 3bpqB1 HIS 15 HA 0.00 0.13 0.79 -0.75 4.63 4.80 3bpqB1 HIS 15 HB2 0.04 0.17 0.10 -0.04 3.26 3.54 3bpqB1 HIS 15 HB3 0.07 -0.12 0.09 -0.04 3.20 3.20 3bpqB1 HIS 15 HD2 0.02 0.02 0.01 -0.04 6.97 6.97 3bpqB1 HIS 15 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 3bpqB1 VAL 16 H -0.06 0.29 -0.12 -0.55 8.24 7.81 3bpqB1 VAL 16 HA -0.26 0.02 0.52 -0.75 4.13 3.65 3bpqB1 VAL 16 HB -0.21 0.13 0.14 -0.04 2.12 2.14 3bpqB1 VAL 16 HG13 -0.55 -0.01 -0.11 -0.04 0.97 0.26 3bpqB1 VAL 16 HG23 -0.20 0.04 -0.02 -0.04 0.95 0.72 3bpqB1 PRO 17 HA -0.05 0.21 0.59 -0.51 4.44 4.68 3bpqB1 PRO 17 HB2 -0.01 -0.11 0.06 -0.04 2.28 2.18 3bpqB1 PRO 17 HB3 0.05 0.13 0.14 -0.04 2.02 2.30 3bpqB1 PRO 17 HG2 -0.55 -0.16 0.10 -0.04 2.03 1.37 3bpqB1 PRO 17 HG3 0.07 0.08 0.11 -0.04 2.03 2.25 3bpqB1 PRO 17 HD2 -0.77 0.02 0.23 -0.04 3.68 3.12 3bpqB1 PRO 17 HD3 -0.01 0.26 0.25 -0.04 3.65 4.11 3bpqB1 GLY 18 H -0.01 0.21 0.17 -0.55 8.43 8.25 3bpqB1 GLY 18 HA2 -0.05 0.13 0.35 -0.51 4.01 3.93 3bpqB1 GLY 18 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 3bpqB1 HIS 19 H 0.10 0.10 -0.16 -0.55 8.41 7.91 3bpqB1 HIS 19 HA -0.01 0.11 0.34 -0.75 4.63 4.31 3bpqB1 HIS 19 HB2 0.00 0.05 0.06 -0.04 3.26 3.34 3bpqB1 HIS 19 HB3 0.00 0.02 0.08 -0.04 3.20 3.26 3bpqB1 HIS 19 HD2 0.02 0.02 -0.14 -0.04 6.97 6.83 3bpqB1 HIS 19 HE1 0.06 0.04 0.03 -0.04 7.75 7.83 3bpqB1 ILE 20 H -0.65 0.20 -0.22 -0.55 8.25 7.03 3bpqB1 ILE 20 HA -0.15 0.09 0.67 -0.75 4.18 4.03 3bpqB1 ILE 20 HB -0.53 0.14 0.08 -0.04 1.89 1.54 3bpqB1 ILE 20 HG12 -0.85 -0.07 0.02 -0.04 1.49 0.54 3bpqB1 ILE 20 HG13 -0.31 -0.00 0.05 -0.04 1.21 0.91 3bpqB1 ILE 20 HG23 -0.28 -0.00 -0.08 -0.04 0.93 0.53 3bpqB1 ILE 20 HD13 0.04 0.03 -0.09 -0.04 0.88 0.82 3bpqB1 ARG 21 H -0.20 0.54 -0.12 -0.55 8.46 8.13 3bpqB1 ARG 21 HA -0.10 0.01 0.38 -0.75 4.34 3.88 3bpqB1 ARG 21 HB2 -0.10 0.05 0.04 -0.04 1.90 1.85 3bpqB1 ARG 21 HB3 -0.08 -0.02 -0.03 -0.04 1.80 1.63 3bpqB1 ARG 21 HG2 -0.13 -0.04 -0.02 -0.04 1.67 1.44 3bpqB1 ARG 21 HG3 -0.19 -0.04 -0.18 -0.04 1.67 1.22 3bpqB1 ARG 21 HD2 -0.12 0.38 -0.04 -0.04 3.22 3.39 3bpqB1 ARG 21 HD3 -0.09 -0.13 -0.18 -0.04 3.22 2.79 3bpqB1 LYS 22 H -0.05 0.51 -0.19 -0.55 8.42 8.13 3bpqB1 LYS 22 HA -0.02 0.05 0.49 -0.75 4.32 4.09 3bpqB1 LYS 22 HB2 0.01 0.12 0.08 -0.04 1.87 2.04 3bpqB1 LYS 22 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 3bpqB1 LYS 22 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 3bpqB1 LYS 22 HG3 -0.00 0.20 0.03 -0.04 1.46 1.65 3bpqB1 LYS 22 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 3bpqB1 LYS 22 HD3 0.01 0.00 -0.01 -0.04 1.68 1.63 3bpqB1 LYS 22 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 3bpqB1 LYS 22 HE3 0.03 -0.07 -0.12 -0.04 2.99 2.78 3bpqB1 ARG 23 H -0.02 0.30 -0.25 -0.55 8.46 7.95 3bpqB1 ARG 23 HA 0.02 0.05 0.48 -0.75 4.34 4.13 3bpqB1 ARG 23 HB2 -0.00 0.09 0.18 -0.04 1.90 2.13 3bpqB1 ARG 23 HB3 0.03 -0.03 0.01 -0.04 1.80 1.77 3bpqB1 ARG 23 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 3bpqB1 ARG 23 HG3 0.03 0.08 0.08 -0.04 1.67 1.82 3bpqB1 ARG 23 HD2 0.07 -0.02 -0.00 -0.04 3.22 3.23 3bpqB1 ARG 23 HD3 0.05 -0.02 0.00 -0.04 3.22 3.21 3bpqB1 ILE 24 H -0.01 0.59 -0.12 -0.55 8.25 8.16 3bpqB1 ILE 24 HA 0.09 0.02 0.44 -0.75 4.18 3.97 3bpqB1 ILE 24 HB 0.01 0.12 0.10 -0.04 1.89 2.08 3bpqB1 ILE 24 HG12 0.12 -0.04 -0.06 -0.04 1.49 1.47 3bpqB1 ILE 24 HG13 0.00 0.09 -0.01 -0.04 1.21 1.25 3bpqB1 ILE 24 HG23 0.18 -0.01 -0.14 -0.04 0.93 0.92 3bpqB1 ILE 24 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.61 3bpqB1 LYS 25 H -0.01 0.53 -0.20 -0.55 8.42 8.19 3bpqB1 LYS 25 HA -0.02 0.00 0.39 -0.75 4.32 3.94 3bpqB1 LYS 25 HB2 -0.03 0.07 0.13 -0.04 1.87 2.00 3bpqB1 LYS 25 HB3 -0.01 0.14 0.16 -0.04 1.79 2.03 3bpqB1 LYS 25 HG2 -0.02 -0.02 -0.16 -0.04 1.46 1.23 3bpqB1 LYS 25 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.38 3bpqB1 LYS 25 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.60 3bpqB1 LYS 25 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 3bpqB1 LYS 25 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 3bpqB1 LYS 25 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 3bpqB1 LEU 26 H 0.01 0.45 -0.20 -0.55 8.37 8.09 3bpqB1 LEU 26 HA 0.01 0.01 0.45 -0.75 4.35 4.07 3bpqB1 LEU 26 HB2 0.02 0.11 0.16 -0.04 1.64 1.89 3bpqB1 LEU 26 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.56 3bpqB1 LEU 26 HG 0.01 -0.02 0.04 -0.04 1.64 1.62 3bpqB1 LEU 26 HD13 0.00 0.03 -0.00 -0.04 0.93 0.92 3bpqB1 LEU 26 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3bpqB1 ILE 27 H 0.04 0.39 -0.31 -0.55 8.25 7.82 3bpqB1 ILE 27 HA 0.06 0.02 0.52 -0.75 4.18 4.03 3bpqB1 ILE 27 HB 0.13 0.13 0.18 -0.04 1.89 2.28 3bpqB1 ILE 27 HG12 0.06 -0.05 -0.03 -0.04 1.49 1.44 3bpqB1 ILE 27 HG13 0.06 0.10 0.02 -0.04 1.21 1.34 3bpqB1 ILE 27 HG23 0.20 -0.02 -0.14 -0.04 0.93 0.93 3bpqB1 ILE 27 HD13 0.08 -0.03 -0.12 -0.04 0.88 0.77 3bpqB1 ILE 28 H 0.02 0.68 0.02 -0.55 8.25 8.41 3bpqB1 ILE 28 HA -0.05 0.01 0.37 -0.75 4.18 3.76 3bpqB1 ILE 28 HB -0.04 0.06 0.14 -0.04 1.89 2.02 3bpqB1 ILE 28 HG12 -0.55 -0.03 -0.05 -0.04 1.49 0.82 3bpqB1 ILE 28 HG13 -0.16 0.09 -0.01 -0.04 1.21 1.09 3bpqB1 ILE 28 HG23 0.02 -0.00 -0.16 -0.04 0.93 0.74 3bpqB1 ILE 28 HD13 -0.08 -0.02 -0.12 -0.04 0.88 0.62 3bpqB1 GLU 29 H 0.00 0.77 -0.06 -0.55 8.60 8.77 3bpqB1 GLU 29 HA 0.00 -0.00 0.34 -0.75 4.29 3.88 3bpqB1 GLU 29 HB2 0.00 0.15 0.17 -0.04 2.09 2.38 3bpqB1 GLU 29 HB3 0.00 -0.02 -0.04 -0.04 1.99 1.89 3bpqB1 GLU 29 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.22 3bpqB1 GLU 29 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 3bpqB1 GLU 30 H 0.02 0.38 -0.40 -0.55 8.60 8.05 3bpqB1 GLU 30 HA 0.01 0.04 0.47 -0.75 4.29 4.06 3bpqB1 GLU 30 HB2 0.02 0.24 0.19 -0.04 2.09 2.50 3bpqB1 GLU 30 HB3 0.02 0.03 0.04 -0.04 1.99 2.03 3bpqB1 GLU 30 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 3bpqB1 GLU 30 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.28 3bpqB1 CYS 31 H 0.04 0.52 0.02 -0.55 8.50 8.52 3bpqB1 CYS 31 HA 0.01 -0.02 0.58 -0.75 4.58 4.39 3bpqB1 CYS 31 HB2 0.01 -0.11 -0.05 -0.04 2.97 2.78 3bpqB1 CYS 31 HB3 0.05 0.06 0.04 -0.04 2.97 3.07 3bpqB1 GLN 32 H 0.01 0.34 -0.50 -0.55 8.47 7.78 3bpqB1 GLN 32 HA 0.00 0.11 0.58 -0.75 4.36 4.30 3bpqB1 GLN 32 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 3bpqB1 GLN 32 HB3 0.01 0.17 0.11 -0.04 2.02 2.27 3bpqB1 GLN 32 HG2 0.00 -0.03 -0.14 -0.04 2.40 2.19 3bpqB1 GLN 32 HG3 0.00 0.01 -0.01 -0.04 2.39 2.36 3bpqB1 GLN 32 HE21 0.00 -0.07 -0.04 -0.04 6.97 6.83 3bpqB1 GLN 32 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 3bpqB1 ASN 33 H 0.00 0.31 -0.09 -0.55 8.53 8.21 3bpqB1 ASN 33 HA -0.00 0.18 0.81 -0.75 4.76 5.00 3bpqB1 ASN 33 HB2 -0.00 -0.05 0.11 -0.04 2.88 2.91 3bpqB1 ASN 33 HB3 0.00 -0.02 0.08 -0.04 2.79 2.81 3bpqB1 ASN 33 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.92 3bpqB1 ASN 33 HD22 -0.00 -0.04 -0.05 -0.04 7.74 7.61 3bpqB1 SER 34 H -0.00 0.29 0.03 -0.55 8.46 8.22 3bpqB1 SER 34 HA -0.01 0.17 0.84 -0.75 4.49 4.74 3bpqB1 SER 34 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.94 3bpqB1 SER 34 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.94 3bpqB1 ASN 35 H -0.01 0.32 -0.16 -0.55 8.53 8.13 3bpqB1 ASN 35 HA -0.02 0.23 0.38 -0.75 4.76 4.60 3bpqB1 ASN 35 HB2 -0.01 0.03 -0.09 -0.04 2.88 2.77 3bpqB1 ASN 35 HB3 -0.02 0.02 0.18 -0.04 2.79 2.93 3bpqB1 ASN 35 HD21 -0.02 0.35 0.23 -0.04 7.03 7.54 3bpqB1 ASN 35 HD22 -0.02 -0.09 0.13 -0.04 7.74 7.73 3bpqB1 SER 36 H -0.02 0.17 -0.17 -0.55 8.46 7.89 3bpqB1 SER 36 HA -0.07 0.09 0.50 -0.75 4.49 4.25 3bpqB1 SER 36 HB2 -0.06 -0.09 0.09 -0.04 3.95 3.85 3bpqB1 SER 36 HB3 -0.04 0.19 -0.23 -0.04 3.93 3.82 3bpqB1 LEU 37 H -0.13 0.15 0.04 -0.55 8.37 7.89 3bpqB1 LEU 37 HA -0.04 0.23 0.78 -0.75 4.35 4.56 3bpqB1 LEU 37 HB2 -0.20 -0.01 -0.04 -0.04 1.64 1.35 3bpqB1 LEU 37 HB3 -0.10 -0.01 0.06 -0.04 1.64 1.55 3bpqB1 LEU 37 HG -0.12 -0.05 -0.32 -0.04 1.64 1.11 3bpqB1 LEU 37 HD13 -0.30 -0.00 -0.16 -0.04 0.93 0.42 3bpqB1 LEU 37 HD23 0.00 0.02 -0.13 -0.04 0.89 0.75 3bpqB1 ASN 38 H -0.07 0.03 -0.20 -0.55 8.53 7.75 3bpqB1 ASN 38 HA -0.04 0.17 0.45 -0.75 4.76 4.59 3bpqB1 ASN 38 HB2 -0.04 -0.01 0.06 -0.04 2.88 2.85 3bpqB1 ASN 38 HB3 -0.02 0.07 0.06 -0.04 2.79 2.85 3bpqB1 ASN 38 HD21 -0.04 -0.00 -0.02 -0.04 7.03 6.93 3bpqB1 ASN 38 HD22 -0.05 0.02 0.01 -0.04 7.74 7.68 3bpqB1 LEU 40 HA 0.00 -0.08 0.25 -0.75 4.35 3.77 3bpqB1 LEU 40 HB2 -0.01 -0.03 -0.17 -0.04 1.64 1.39 3bpqB1 LEU 40 HB3 0.00 -0.06 -0.12 -0.04 1.64 1.42 3bpqB1 LEU 40 HG -0.01 0.17 -0.85 -0.04 1.64 0.91 3bpqB1 LEU 40 HD13 -0.00 -0.03 -0.21 -0.04 0.93 0.64 3bpqB1 LEU 40 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.77 3bpqB1 LYS 41 H 0.01 0.11 0.07 -0.55 8.42 8.05 3bpqB1 LYS 41 HA 0.01 0.13 0.36 -0.75 4.32 4.06 3bpqB1 LYS 41 HB2 0.01 -0.02 0.19 -0.04 1.87 2.01 3bpqB1 LYS 41 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 3bpqB1 LYS 41 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 3bpqB1 LYS 41 HG3 0.01 -0.00 0.11 -0.04 1.46 1.53 3bpqB1 LYS 41 HD2 0.01 0.02 -0.19 -0.04 1.69 1.49 3bpqB1 LYS 41 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 3bpqB1 LYS 41 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 3bpqB1 LYS 41 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 3bpqB1 LEU 42 H 0.00 0.30 -0.93 -0.55 8.37 7.20 3bpqB1 LEU 42 HA 0.02 -0.02 0.26 -0.75 4.35 3.85 3bpqB1 LEU 42 HB2 -0.00 0.16 0.05 -0.04 1.64 1.81 3bpqB1 LEU 42 HB3 0.00 -0.03 -0.17 -0.04 1.64 1.39 3bpqB1 LEU 42 HG 0.03 -0.03 -0.07 -0.04 1.64 1.53 3bpqB1 LEU 42 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 3bpqB1 LEU 42 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 3bpqB1 ASP 43 H 0.02 0.16 0.19 -0.55 8.40 8.22 3bpqB1 ASP 43 HA 0.01 0.13 0.72 -0.75 4.63 4.74 3bpqB1 ASP 43 HB2 0.02 0.03 0.22 -0.04 2.71 2.94 3bpqB1 ASP 43 HB3 0.02 0.05 0.37 -0.04 2.70 3.10 3bpqB1 ILE 44 H 0.01 0.47 0.06 -0.55 8.25 8.25 3bpqB1 ILE 44 HA 0.02 0.33 1.13 -0.75 4.18 4.91 3bpqB1 ILE 44 HB -0.01 -0.06 -0.14 -0.04 1.89 1.64 3bpqB1 ILE 44 HG12 0.05 -0.05 -0.29 -0.04 1.49 1.16 3bpqB1 ILE 44 HG13 0.03 0.04 -0.13 -0.04 1.21 1.11 3bpqB1 ILE 44 HG23 -0.01 0.07 -0.01 -0.04 0.93 0.94 3bpqB1 ILE 44 HD13 -0.16 -0.02 -0.17 -0.04 0.88 0.49 3bpqB1 LYS 45 H 0.06 0.64 0.36 -0.55 8.42 8.92 3bpqB1 LYS 45 HA 0.07 0.12 0.72 -0.75 4.32 4.48 3bpqB1 LYS 45 HB2 0.03 0.02 -0.19 -0.04 1.87 1.68 3bpqB1 LYS 45 HB3 0.03 -0.04 -0.05 -0.04 1.79 1.68 3bpqB1 LYS 45 HG2 0.03 0.07 0.10 -0.04 1.46 1.61 3bpqB1 LYS 45 HG3 0.03 0.02 0.12 -0.04 1.46 1.59 3bpqB1 LYS 45 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3bpqB1 LYS 45 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 3bpqB1 LYS 45 HE2 0.01 0.15 0.02 -0.04 2.99 3.13 3bpqB1 LYS 45 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 3bpqB1 LYS 46 H 0.06 0.15 0.15 -0.55 8.42 8.23 3bpqB1 LYS 46 HA -0.16 0.16 0.86 -0.75 4.32 4.43 3bpqB1 LYS 46 HB2 0.05 -0.02 0.12 -0.04 1.87 1.97 3bpqB1 LYS 46 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.77 3bpqB1 LYS 46 HG2 -0.21 0.07 -0.08 -0.04 1.46 1.20 3bpqB1 LYS 46 HG3 -0.71 0.08 0.06 -0.04 1.46 0.85 3bpqB1 LYS 46 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.66 3bpqB1 LYS 46 HD3 -0.05 -0.03 0.00 -0.04 1.68 1.57 3bpqB1 LYS 46 HE2 -0.27 -0.05 0.04 -0.04 2.99 2.66 3bpqB1 LYS 46 HE3 -0.08 -0.00 0.02 -0.04 2.99 2.89 3bpqB1 ILE 47 H -0.11 0.46 0.15 -0.55 8.25 8.20 3bpqB1 ILE 47 HA 0.02 0.04 0.57 -0.75 4.18 4.05 3bpqB1 ILE 47 HB 0.05 -0.04 -0.02 -0.04 1.89 1.84 3bpqB1 ILE 47 HG12 -0.01 0.02 -0.12 -0.04 1.49 1.34 3bpqB1 ILE 47 HG13 -0.01 -0.04 -0.19 -0.04 1.21 0.92 3bpqB1 ILE 47 HG23 0.08 0.04 -0.19 -0.04 0.93 0.82 3bpqB1 ILE 47 HD13 -0.06 -0.01 -0.20 -0.04 0.88 0.58 3bpqB1 LYS 48 H 0.05 0.12 0.18 -0.55 8.42 8.22 3bpqB1 LYS 48 HA 0.02 0.04 0.41 -0.75 4.32 4.03 3bpqB1 LYS 48 HB2 0.03 0.04 0.15 -0.04 1.87 2.05 3bpqB1 LYS 48 HB3 0.05 0.01 0.06 -0.04 1.79 1.87 3bpqB1 LYS 48 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 3bpqB1 LYS 48 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 3bpqB1 LYS 48 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 3bpqB1 LYS 48 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 3bpqB1 LYS 48 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 3bpqB1 LYS 48 HE3 0.01 0.02 0.04 -0.04 2.99 3.01 3bpqB1 GLY 49 H -0.02 0.13 0.17 -0.55 8.43 8.16 3bpqB1 GLY 49 HA2 -0.13 -0.01 0.35 -0.51 4.01 3.71 3bpqB1 GLY 49 HA3 -0.17 0.11 0.49 -0.51 4.01 3.93 3bpqB1 TYR 50 H 0.07 0.30 -0.26 -0.55 8.29 7.85 3bpqB1 TYR 50 HA -0.14 0.18 0.93 -0.75 4.56 4.77 3bpqB1 TYR 50 HB2 -0.10 0.08 -0.08 -0.04 3.06 2.92 3bpqB1 TYR 50 HB3 -0.55 -0.03 0.01 -0.04 2.98 2.37 3bpqB1 TYR 50 HD2 -0.14 0.10 -0.16 -0.04 7.15 6.90 3bpqB1 TYR 50 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.77 3bpqB1 HIS 51 H -0.11 0.19 0.13 -0.55 8.41 8.08 3bpqB1 HIS 51 HA -0.09 0.13 0.88 -0.75 4.63 4.79 3bpqB1 HIS 51 HB2 -0.11 0.01 0.08 -0.04 3.26 3.20 3bpqB1 HIS 51 HB3 -0.11 0.01 0.12 -0.04 3.20 3.18 3bpqB1 HIS 51 HD2 -0.02 0.00 -0.05 -0.04 6.97 6.87 3bpqB1 HIS 51 HE1 -0.03 0.00 0.01 -0.04 7.75 7.70 3bpqB1 ASN 52 H -0.32 0.19 0.18 -0.55 8.53 8.04 3bpqB1 ASN 52 HA -0.15 0.04 0.35 -0.75 4.76 4.25 3bpqB1 ASN 52 HB2 0.09 0.09 -0.19 -0.04 2.88 2.83 3bpqB1 ASN 52 HB3 0.12 0.01 0.30 -0.04 2.79 3.18 3bpqB1 ASN 52 HD21 -0.10 -0.01 0.08 -0.04 7.03 6.96 3bpqB1 ASN 52 HD22 -0.02 -0.01 0.13 -0.04 7.74 7.80 3bpqB1 TYR 53 H -0.08 0.10 -0.40 -0.55 8.29 7.36 3bpqB1 TYR 53 HA -0.08 0.34 1.06 -0.75 4.56 5.13 3bpqB1 TYR 53 HB2 -0.07 -0.04 -0.05 -0.04 3.06 2.87 3bpqB1 TYR 53 HB3 -0.14 -0.01 -0.06 -0.04 2.98 2.72 3bpqB1 TYR 53 HD2 -0.20 0.03 -0.26 -0.04 7.15 6.68 3bpqB1 TYR 53 HE2 -0.07 -0.01 -0.04 -0.04 6.85 6.69 3bpqB1 TYR 54 H 0.04 0.69 0.43 -0.55 8.29 8.90 3bpqB1 TYR 54 HA -0.01 0.12 1.05 -0.75 4.56 4.97 3bpqB1 TYR 54 HB2 -0.11 -0.05 -0.03 -0.04 3.06 2.83 3bpqB1 TYR 54 HB3 -0.06 0.04 -0.06 -0.04 2.98 2.86 3bpqB1 TYR 54 HD2 -0.04 0.05 -0.29 -0.04 7.15 6.82 3bpqB1 TYR 54 HE2 -0.03 0.00 -0.10 -0.04 6.85 6.68 3bpqB1 ARG 55 H 0.07 0.76 0.37 -0.55 8.46 9.11 3bpqB1 ARG 55 HA -0.01 0.33 1.09 -0.75 4.34 5.00 3bpqB1 ARG 55 HB2 -0.02 -0.02 -0.05 -0.04 1.90 1.76 3bpqB1 ARG 55 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 3bpqB1 ARG 55 HG2 -0.01 0.09 -0.26 -0.04 1.67 1.45 3bpqB1 ARG 55 HG3 -0.03 -0.04 -0.12 -0.04 1.67 1.44 3bpqB1 ARG 55 HD2 -0.02 -0.01 -0.17 -0.04 3.22 2.98 3bpqB1 ARG 55 HD3 -0.01 -0.01 -0.11 -0.04 3.22 3.04 3bpqB1 ILE 56 H -0.00 0.58 0.30 -0.55 8.25 8.58 3bpqB1 ILE 56 HA 0.01 0.39 1.03 -0.75 4.18 4.87 3bpqB1 ILE 56 HB 0.04 -0.12 0.11 -0.04 1.89 1.88 3bpqB1 ILE 56 HG12 -0.03 0.04 -0.14 -0.04 1.49 1.33 3bpqB1 ILE 56 HG13 -0.05 -0.03 -0.16 -0.04 1.21 0.93 3bpqB1 ILE 56 HG23 0.04 0.01 -0.22 -0.04 0.93 0.72 3bpqB1 ILE 56 HD13 -0.04 -0.00 -0.11 -0.04 0.88 0.69 3bpqB1 ARG 57 H 0.02 0.63 0.26 -0.55 8.46 8.81 3bpqB1 ARG 57 HA 0.02 0.16 0.83 -0.75 4.34 4.59 3bpqB1 ARG 57 HB2 0.01 -0.01 0.23 -0.04 1.90 2.09 3bpqB1 ARG 57 HB3 0.01 0.04 -0.01 -0.04 1.80 1.80 3bpqB1 ARG 57 HG2 -0.01 0.00 -0.04 -0.04 1.67 1.58 3bpqB1 ARG 57 HG3 -0.00 0.01 -0.03 -0.04 1.67 1.60 3bpqB1 ARG 57 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 3bpqB1 ARG 57 HD3 -0.01 0.05 -0.02 -0.04 3.22 3.20 3bpqB1 VAL 58 H 0.06 0.83 0.11 -0.55 8.24 8.70 3bpqB1 VAL 58 HA 0.05 0.15 0.84 -0.75 4.13 4.41 3bpqB1 VAL 58 HB 0.08 -0.09 0.09 -0.04 2.12 2.16 3bpqB1 VAL 58 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.90 3bpqB1 VAL 58 HG23 0.07 0.03 -0.29 -0.04 0.95 0.73 3bpqB1 GLY 59 H 0.05 0.19 0.01 -0.55 8.43 8.14 3bpqB1 GLY 59 HA2 0.05 0.07 0.33 -0.51 4.01 3.95 3bpqB1 GLY 59 HA3 0.10 -0.02 0.57 -0.51 4.01 4.15 3bpqB1 ASN 60 H 0.10 0.10 0.24 -0.55 8.53 8.42 3bpqB1 ASN 60 HA -0.14 0.20 0.65 -0.75 4.76 4.72 3bpqB1 ASN 60 HB2 -0.15 0.01 0.16 -0.04 2.88 2.87 3bpqB1 ASN 60 HB3 -0.74 -0.13 0.21 -0.04 2.79 2.09 3bpqB1 ASN 60 HD21 0.06 0.04 0.02 -0.04 7.03 7.11 3bpqB1 ASN 60 HD22 0.13 -0.01 0.06 -0.04 7.74 7.88 3bpqB1 TYR 61 H 0.17 0.48 -0.16 -0.55 8.29 8.23 3bpqB1 TYR 61 HA -0.10 0.19 0.81 -0.75 4.56 4.70 3bpqB1 TYR 61 HB2 -0.03 0.12 0.07 -0.04 3.06 3.18 3bpqB1 TYR 61 HB3 -0.02 0.01 -0.12 -0.04 2.98 2.81 3bpqB1 TYR 61 HD2 -0.01 -0.01 -0.19 -0.04 7.15 6.89 3bpqB1 TYR 61 HE2 0.12 0.03 -0.04 -0.04 6.85 6.92 3bpqB1 SER 62 H 0.04 0.60 0.29 -0.55 8.46 8.84 3bpqB1 SER 62 HA 0.03 0.31 0.89 -0.75 4.49 4.97 3bpqB1 SER 62 HB2 -0.04 -0.03 0.06 -0.04 3.95 3.91 3bpqB1 SER 62 HB3 -0.02 0.02 -0.09 -0.04 3.93 3.79 3bpqB1 ILE 63 H 0.06 0.74 0.30 -0.55 8.25 8.80 3bpqB1 ILE 63 HA 0.15 0.27 1.14 -0.75 4.18 4.98 3bpqB1 ILE 63 HB 0.09 -0.06 0.14 -0.04 1.89 2.01 3bpqB1 ILE 63 HG12 0.26 -0.00 -0.04 -0.04 1.49 1.66 3bpqB1 ILE 63 HG13 0.14 -0.02 -0.10 -0.04 1.21 1.19 3bpqB1 ILE 63 HG23 0.33 0.01 -0.14 -0.04 0.93 1.09 3bpqB1 ILE 63 HD13 0.28 -0.00 -0.08 -0.04 0.88 1.04 3bpqB1 GLY 64 H 0.06 0.72 0.34 -0.55 8.43 9.02 3bpqB1 GLY 64 HA2 -0.10 0.28 0.97 -0.51 4.01 4.66 3bpqB1 GLY 64 HA3 -0.12 -0.05 0.39 -0.51 4.01 3.73 3bpqB1 ILE 65 H -0.13 0.77 0.41 -0.55 8.25 8.75 3bpqB1 ILE 65 HA -0.28 0.21 1.16 -0.75 4.18 4.52 3bpqB1 ILE 65 HB -0.20 0.00 -0.01 -0.04 1.89 1.64 3bpqB1 ILE 65 HG12 -1.13 0.01 -0.21 -0.04 1.49 0.12 3bpqB1 ILE 65 HG13 -0.79 0.00 -0.11 -0.04 1.21 0.27 3bpqB1 ILE 65 HG23 -0.25 -0.01 -0.30 -0.04 0.93 0.33 3bpqB1 ILE 65 HD13 -0.51 -0.01 -0.30 -0.04 0.88 0.02 3bpqB1 GLU 66 H -0.17 0.59 0.39 -0.55 8.60 8.87 3bpqB1 GLU 66 HA 0.10 0.44 1.08 -0.75 4.29 5.15 3bpqB1 GLU 66 HB2 -0.07 -0.02 0.05 -0.04 2.09 2.00 3bpqB1 GLU 66 HB3 -0.03 -0.07 0.15 -0.04 1.99 2.00 3bpqB1 GLU 66 HG2 0.09 -0.07 -0.42 -0.04 2.34 1.90 3bpqB1 GLU 66 HG3 0.24 0.15 -0.04 -0.04 2.34 2.64 3bpqB1 VAL 67 H 0.21 0.59 0.20 -0.55 8.24 8.69 3bpqB1 VAL 67 HA -0.01 0.32 1.04 -0.75 4.13 4.73 3bpqB1 VAL 67 HB 0.21 -0.05 0.14 -0.04 2.12 2.37 3bpqB1 VAL 67 HG13 -0.01 -0.01 -0.31 -0.04 0.97 0.61 3bpqB1 VAL 67 HG23 -0.16 -0.02 -0.17 -0.04 0.95 0.56 3bpqB1 ASN 68 H 0.01 0.52 0.04 -0.55 8.53 8.56 3bpqB1 ASN 68 HA 0.06 0.09 0.76 -0.75 4.76 4.91 3bpqB1 ASN 68 HB2 0.04 -0.00 -0.00 -0.04 2.88 2.88 3bpqB1 ASN 68 HB3 0.02 0.01 0.16 -0.04 2.79 2.93 3bpqB1 ASN 68 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 3bpqB1 ASN 68 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 3bpqB1 GLY 69 H 0.04 0.24 0.06 -0.55 8.43 8.23 3bpqB1 GLY 69 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 3bpqB1 GLY 69 HA3 0.02 0.02 0.51 -0.51 4.01 4.04 3bpqB1 ASP 70 H 0.00 0.19 0.25 -0.55 8.40 8.30 3bpqB1 ASP 70 HA -0.01 0.20 0.76 -0.75 4.63 4.82 3bpqB1 ASP 70 HB2 -0.00 -0.08 0.03 -0.04 2.71 2.61 3bpqB1 ASP 70 HB3 -0.01 0.02 0.07 -0.04 2.70 2.74 3bpqB1 THR 71 H -0.01 0.42 -0.22 -0.55 8.28 7.93 3bpqB1 THR 71 HA -0.03 0.23 0.91 -0.75 4.39 4.75 3bpqB1 THR 71 HB -0.01 -0.02 0.13 -0.04 4.32 4.38 3bpqB1 THR 71 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.98 3bpqB1 ILE 72 H -0.06 0.29 0.12 -0.55 8.25 8.05 3bpqB1 ILE 72 HA -0.11 0.15 0.81 -0.75 4.18 4.28 3bpqB1 ILE 72 HB -0.05 0.07 0.09 -0.04 1.89 1.95 3bpqB1 ILE 72 HG12 -0.15 -0.04 -0.17 -0.04 1.49 1.09 3bpqB1 ILE 72 HG13 -0.08 0.04 -0.24 -0.04 1.21 0.90 3bpqB1 ILE 72 HG23 -0.24 -0.02 -0.24 -0.04 0.93 0.38 3bpqB1 ILE 72 HD13 -0.07 0.03 -0.30 -0.04 0.88 0.49 3bpqB1 ILE 73 H -0.15 0.78 0.31 -0.55 8.25 8.64 3bpqB1 ILE 73 HA -0.15 0.24 0.99 -0.75 4.18 4.50 3bpqB1 ILE 73 HB -0.07 -0.04 0.16 -0.04 1.89 1.90 3bpqB1 ILE 73 HG12 -0.05 -0.00 -0.19 -0.04 1.49 1.20 3bpqB1 ILE 73 HG13 -0.05 0.00 -0.46 -0.04 1.21 0.66 3bpqB1 ILE 73 HG23 -0.05 -0.03 -0.30 -0.04 0.93 0.50 3bpqB1 ILE 73 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 3bpqB1 PHE 74 H -0.17 0.78 0.30 -0.55 8.34 8.71 3bpqB1 PHE 74 HA -0.26 0.09 0.75 -0.75 4.62 4.44 3bpqB1 PHE 74 HB2 -0.91 0.06 0.23 -0.04 3.15 2.49 3bpqB1 PHE 74 HB3 -1.39 -0.03 -0.03 -0.04 3.06 1.56 3bpqB1 PHE 74 HD2 -0.40 0.05 -0.08 -0.04 7.28 6.81 3bpqB1 PHE 74 HE2 -0.11 0.02 -0.13 -0.04 7.38 7.11 3bpqB1 PHE 74 HZ -0.07 0.03 -0.20 -0.04 7.32 7.05 3bpqB1 ARG 75 H -0.06 0.65 0.45 -0.55 8.46 8.95 3bpqB1 ARG 75 HA 0.09 -0.02 0.82 -0.75 4.34 4.47 3bpqB1 ARG 75 HB2 -0.12 0.09 0.08 -0.04 1.90 1.91 3bpqB1 ARG 75 HB3 -0.04 -0.04 -0.01 -0.04 1.80 1.67 3bpqB1 ARG 75 HG2 -0.03 -0.08 -0.16 -0.04 1.67 1.35 3bpqB1 ARG 75 HG3 -0.12 0.11 -0.07 -0.04 1.67 1.55 3bpqB1 ARG 75 HD2 -0.22 0.04 -0.07 -0.04 3.22 2.93 3bpqB1 ARG 75 HD3 -0.05 -0.03 -0.04 -0.04 3.22 3.06 3bpqB1 ARG 76 H 0.13 0.41 0.35 -0.55 8.46 8.80 3bpqB1 ARG 76 HA 0.16 0.18 0.92 -0.75 4.34 4.85 3bpqB1 ARG 76 HB2 -0.04 -0.05 0.03 -0.04 1.90 1.79 3bpqB1 ARG 76 HB3 -0.04 0.03 -0.03 -0.04 1.80 1.72 3bpqB1 ARG 76 HG2 -0.07 -0.08 -0.30 -0.04 1.67 1.18 3bpqB1 ARG 76 HG3 -0.17 0.05 -0.10 -0.04 1.67 1.41 3bpqB1 ARG 76 HD2 0.04 0.26 -0.12 -0.04 3.22 3.36 3bpqB1 ARG 76 HD3 -0.05 -0.01 -0.11 -0.04 3.22 3.01 3bpqB1 VAL 77 H -0.07 0.24 0.09 -0.55 8.24 7.95 3bpqB1 VAL 77 HA 0.08 0.35 0.72 -0.75 4.13 4.54 3bpqB1 VAL 77 HB 0.05 0.02 0.04 -0.04 2.12 2.20 3bpqB1 VAL 77 HG13 -0.64 0.01 -0.09 -0.04 0.97 0.20 3bpqB1 VAL 77 HG23 0.05 -0.01 -0.22 -0.04 0.95 0.72 3bpqB1 LEU 78 H 0.08 0.66 0.25 -0.55 8.37 8.82 3bpqB1 LEU 78 HA 0.13 0.20 1.03 -0.75 4.35 4.95 3bpqB1 LEU 78 HB2 -0.02 0.01 -0.04 -0.04 1.64 1.56 3bpqB1 LEU 78 HB3 0.04 0.03 -0.08 -0.04 1.64 1.59 3bpqB1 LEU 78 HG -0.02 -0.14 -0.39 -0.04 1.64 1.05 3bpqB1 LEU 78 HD13 -0.18 0.02 -0.14 -0.04 0.93 0.59 3bpqB1 LEU 78 HD23 0.09 0.05 -0.03 -0.04 0.89 0.95 3bpqB1 HIS 79 H 0.05 0.18 0.17 -0.55 8.41 8.26 3bpqB1 HIS 79 HA -0.84 0.20 0.62 -0.75 4.63 3.85 3bpqB1 HIS 79 HB2 -0.53 0.12 0.13 -0.04 3.26 2.94 3bpqB1 HIS 79 HB3 -0.20 -0.11 0.12 -0.04 3.20 2.96 3bpqB1 HIS 79 HD2 -0.56 0.04 0.02 -0.04 6.97 6.43 3bpqB1 HIS 79 HE1 -0.05 0.05 0.05 -0.04 7.75 7.75 3bpqB1 ARG 80 H -0.62 0.64 0.33 -0.55 8.46 8.26 3bpqB1 ARG 80 HA -0.16 0.08 0.32 -0.75 4.34 3.82 3bpqB1 ARG 80 HB2 -0.11 0.01 0.05 -0.04 1.90 1.81 3bpqB1 ARG 80 HB3 -0.18 0.13 0.14 -0.04 1.80 1.85 3bpqB1 ARG 80 HG2 -0.45 0.01 0.22 -0.04 1.67 1.41 3bpqB1 ARG 80 HG3 0.04 -0.06 0.00 -0.04 1.67 1.61 3bpqB1 ARG 80 HD2 -0.12 0.07 0.07 -0.04 3.22 3.20 3bpqB1 ARG 80 HD3 -0.05 -0.03 0.04 -0.04 3.22 3.15 3bpqB1 LYS 81 H 0.48 0.07 -0.25 -0.55 8.42 8.16 3bpqB1 LYS 81 HA 0.38 0.00 0.42 -0.75 4.32 4.37 3bpqB1 LYS 81 HB2 0.08 0.00 0.06 -0.04 1.87 1.97 3bpqB1 LYS 81 HB3 0.16 0.00 0.08 -0.04 1.79 1.99 3bpqB1 LYS 81 HG2 0.03 -0.14 -0.01 -0.04 1.46 1.30 3bpqB1 LYS 81 HG3 -0.03 0.07 -0.15 -0.04 1.46 1.31 3bpqB1 LYS 81 HD2 -0.13 0.04 -0.01 -0.04 1.69 1.55 3bpqB1 LYS 81 HD3 -0.35 -0.01 0.02 -0.04 1.68 1.29 3bpqB1 LYS 81 HE2 -0.85 -0.05 0.02 -0.04 2.99 2.08 3bpqB1 LYS 81 HE3 -0.23 0.03 -0.00 -0.04 2.99 2.74 3bpqB1 SER 82 H 0.11 0.35 -0.23 -0.55 8.46 8.14 3bpqB1 SER 82 HA 0.08 0.12 0.50 -0.75 4.49 4.43 3bpqB1 SER 82 HB2 0.08 0.08 0.12 -0.04 3.95 4.19 3bpqB1 SER 82 HB3 0.14 0.03 0.04 -0.04 3.93 4.09 3bpqB1 ILE 83 H 0.02 0.30 -0.27 -0.55 8.25 7.75 3bpqB1 ILE 83 HA 0.22 0.05 0.36 -0.75 4.18 4.06 3bpqB1 ILE 83 HB -0.22 0.16 0.05 -0.04 1.89 1.84 3bpqB1 ILE 83 HG12 -0.05 -0.03 -0.10 -0.04 1.49 1.27 3bpqB1 ILE 83 HG13 -0.04 0.08 -0.23 -0.04 1.21 0.98 3bpqB1 ILE 83 HG23 -0.07 -0.00 -0.11 -0.04 0.93 0.70 3bpqB1 ILE 83 HD13 -0.10 0.00 -0.11 -0.04 0.88 0.63 3bpqB1 TYR 84 H 0.07 0.23 -0.36 -0.55 8.29 7.69 3bpqB1 TYR 84 HA 0.07 0.03 0.31 -0.75 4.56 4.22 3bpqB1 TYR 84 HB2 0.02 0.11 0.08 -0.04 3.06 3.23 3bpqB1 TYR 84 HB3 0.03 0.03 -0.00 -0.04 2.98 2.99 3bpqB1 TYR 84 HD2 -0.02 0.03 0.09 -0.04 7.15 7.21 3bpqB1 TYR 84 HE2 -0.04 -0.07 -0.08 -0.04 6.85 6.62 3bpqB1 ASP 85 H 0.11 0.20 -0.37 -0.55 8.40 7.81 3bpqB1 ASP 85 HA 0.03 0.10 0.38 -0.75 4.63 4.39 3bpqB1 ASP 85 HB2 -0.25 0.10 0.08 -0.04 2.71 2.59 3bpqB1 ASP 85 HB3 -0.21 -0.02 0.03 -0.04 2.70 2.46 3bpqB1 TYR 86 H 0.20 0.25 -0.29 -0.55 8.29 7.90 3bpqB1 TYR 86 HA 0.05 0.07 0.48 -0.75 4.56 4.41 3bpqB1 TYR 86 HB2 0.05 0.10 0.03 -0.04 3.06 3.20 3bpqB1 TYR 86 HB3 0.04 -0.04 0.06 -0.04 2.98 3.00 3bpqB1 TYR 86 HD2 0.03 0.04 0.03 -0.04 7.15 7.21 3bpqB1 TYR 86 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 3bpqB1 PHE 87 H 0.30 0.24 -0.33 -0.55 8.34 8.00 3bpqB1 PHE 87 HA 0.09 0.11 0.75 -0.75 4.62 4.81 3bpqB1 PHE 87 HB2 0.07 -0.05 0.02 -0.04 3.15 3.15 3bpqB1 PHE 87 HB3 0.10 0.10 0.10 -0.04 3.06 3.33 3bpqB1 PHE 87 HD2 0.07 0.02 -0.18 -0.04 7.28 7.15 3bpqB1 PHE 87 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.33 3bpqB1 PHE 87 HZ 0.05 -0.03 -0.02 -0.04 7.32 7.27 3bpqB1 PRO 88 HA -0.60 0.09 0.21 -0.51 4.44 3.63 3bpqB1 PRO 88 HB2 -0.30 0.02 0.05 -0.04 2.28 2.00 3bpqB1 PRO 88 HB3 -0.98 0.00 0.03 -0.04 2.02 1.03 3bpqB1 PRO 88 HG2 -0.08 0.01 0.05 -0.04 2.03 1.98 3bpqB1 PRO 88 HG3 -0.04 0.01 -0.01 -0.04 2.03 1.95 3bpqB1 PRO 88 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 3bpqB1 PRO 88 HD3 0.13 0.19 0.26 -0.04 3.65 4.18