============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 10 0.840 7.754 -8.961 -1.140 -99.200 -91.000 HIS 11 0.900 1.572 -10.146 4.310 -99.200 -91.000 TYR 12 0.840 2.484 -13.607 -0.691 -99.200 -91.000 TYR 13 0.840 -4.335 -8.673 1.348 -99.200 -91.000 TRP 20 1.040 -7.230 -7.290 -8.345 -99.200 -91.000 TRP6 20 1.020 -4.984 -6.842 -8.759 -99.200 -91.000 TYR 30 0.840 -12.198 6.025 2.553 -99.200 -91.000 TRP 34 1.040 -18.027 4.657 -5.678 -99.200 -91.000 TRP6 34 1.020 -17.454 5.579 -3.621 -99.200 -91.000 TRP 42 1.040 -9.080 1.187 -15.148 -99.200 -91.000 TRP6 42 1.020 -9.560 1.260 -12.869 -99.200 -91.000 TYR 46 0.840 -2.926 3.852 -14.122 -99.200 -91.000 TRP 48 1.040 -5.587 -2.927 -6.691 -99.200 -91.000 TRP6 48 1.020 -7.775 -3.694 -6.717 -99.200 -91.000 PHE 51 1.000 -5.974 6.555 2.515 -99.200 -91.000 TRP 95 1.040 4.077 -11.854 -5.519 -99.200 -91.000 TRP6 95 1.020 3.504 -13.006 -7.450 -99.200 -91.000 PHE 99 1.000 9.525 -5.512 -3.833 -99.200 -91.000 TYR 109 0.840 9.488 -12.564 -4.697 -99.200 -91.000 HIS 113 0.900 14.811 -4.163 3.669 -99.200 -91.000 TYR 118 0.840 5.829 7.674 -1.547 -99.200 -91.000 PHE 120 1.000 0.082 11.381 -2.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bw3A1 GLU 1 HA 0.15 -0.02 0.21 -0.75 4.29 3.88 1bw3A1 GLU 1 HB2 0.07 -0.03 0.02 -0.04 2.09 2.11 1bw3A1 GLU 1 HB3 0.11 -0.03 0.08 -0.04 1.99 2.11 1bw3A1 GLU 1 HG2 -0.04 0.01 0.05 -0.04 2.34 2.31 1bw3A1 GLU 1 HG3 0.01 -0.00 0.05 -0.04 2.34 2.35 1bw3A1 GLN 2 H 0.07 0.25 0.18 -0.55 8.47 8.43 1bw3A1 GLN 2 HA 0.03 0.19 1.06 -0.75 4.36 4.88 1bw3A1 GLN 2 HB2 0.03 -0.01 0.01 -0.04 2.15 2.14 1bw3A1 GLN 2 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 1bw3A1 GLN 2 HG2 -0.07 0.10 0.02 -0.04 2.40 2.41 1bw3A1 GLN 2 HG3 -0.02 -0.05 -0.05 -0.04 2.39 2.23 1bw3A1 GLN 2 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 1bw3A1 GLN 2 HE22 -0.03 -0.06 -0.12 -0.04 7.69 7.43 1bw3A1 ALA 3 H -0.34 0.67 0.38 -0.55 8.40 8.57 1bw3A1 ALA 3 HA -0.15 0.12 0.87 -0.75 4.34 4.42 1bw3A1 ALA 3 HB3 -0.56 0.02 0.01 -0.04 1.41 0.84 1bw3A1 ASN 4 H -0.12 0.20 0.18 -0.55 8.53 8.23 1bw3A1 ASN 4 HA -0.13 0.09 0.93 -0.75 4.76 4.90 1bw3A1 ASN 4 HB2 -0.05 -0.05 0.12 -0.04 2.88 2.86 1bw3A1 ASN 4 HB3 -0.07 0.04 -0.02 -0.04 2.79 2.69 1bw3A1 ASN 4 HD21 -0.03 -0.02 -0.10 -0.04 7.03 6.84 1bw3A1 ASN 4 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.64 1bw3A1 ASP 5 H -0.04 0.09 0.09 -0.55 8.40 8.00 1bw3A1 ASP 5 HA -0.01 -0.01 0.29 -0.75 4.63 4.15 1bw3A1 ASP 5 HB2 -0.02 0.06 -0.14 -0.04 2.71 2.57 1bw3A1 ASP 5 HB3 -0.01 0.01 0.17 -0.04 2.70 2.83 1bw3A1 VAL 6 H 0.02 0.45 -0.01 -0.55 8.24 8.15 1bw3A1 VAL 6 HA 0.04 0.17 0.96 -0.75 4.13 4.54 1bw3A1 VAL 6 HB 0.19 -0.02 -0.00 -0.04 2.12 2.24 1bw3A1 VAL 6 HG13 0.14 -0.00 -0.08 -0.04 0.97 0.98 1bw3A1 VAL 6 HG23 0.06 0.03 -0.17 -0.04 0.95 0.83 1bw3A1 ARG 7 H 0.03 0.17 0.15 -0.55 8.46 8.26 1bw3A1 ARG 7 HA -0.01 0.23 0.77 -0.75 4.34 4.58 1bw3A1 ARG 7 HB2 -0.03 0.02 0.02 -0.04 1.90 1.87 1bw3A1 ARG 7 HB3 -0.03 -0.01 0.06 -0.04 1.80 1.78 1bw3A1 ARG 7 HG2 0.02 -0.05 0.20 -0.04 1.67 1.81 1bw3A1 ARG 7 HG3 0.03 0.02 0.09 -0.04 1.67 1.78 1bw3A1 ARG 7 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 1bw3A1 ARG 7 HD3 0.02 0.00 0.05 -0.04 3.22 3.26 1bw3A1 ALA 8 H 0.08 0.64 0.45 -0.55 8.40 9.02 1bw3A1 ALA 8 HA 0.05 0.15 0.77 -0.75 4.34 4.56 1bw3A1 ALA 8 HB3 0.15 -0.02 0.01 -0.04 1.41 1.50 1bw3A1 THR 9 H 0.00 0.23 0.17 -0.55 8.28 8.13 1bw3A1 THR 9 HA -0.13 0.18 0.71 -0.75 4.39 4.39 1bw3A1 THR 9 HB -0.24 0.10 0.06 -0.04 4.32 4.21 1bw3A1 THR 9 HG23 0.02 0.01 -0.33 -0.04 1.22 0.88 1bw3A1 TYR 10 H -0.98 0.34 0.20 -0.55 8.29 7.30 1bw3A1 TYR 10 HA -0.05 0.23 0.89 -0.75 4.56 4.88 1bw3A1 TYR 10 HB2 0.05 -0.07 0.01 -0.04 3.06 3.01 1bw3A1 TYR 10 HB3 -0.46 -0.10 -0.10 -0.04 2.98 2.28 1bw3A1 TYR 10 HD2 -0.76 -0.06 -0.21 -0.04 7.15 6.08 1bw3A1 TYR 10 HE2 -0.07 0.02 -0.10 -0.04 6.85 6.65 1bw3A1 HIS 11 H 0.23 0.24 0.18 -0.55 8.41 8.52 1bw3A1 HIS 11 HA -0.11 0.14 0.67 -0.75 4.63 4.56 1bw3A1 HIS 11 HB2 -0.10 0.08 -0.21 -0.04 3.26 2.99 1bw3A1 HIS 11 HB3 0.03 -0.08 -0.01 -0.04 3.20 3.09 1bw3A1 HIS 11 HD2 0.09 -0.09 -0.30 -0.04 6.97 6.62 1bw3A1 HIS 11 HE1 -0.16 0.01 -0.01 -0.04 7.75 7.55 1bw3A1 TYR 12 H -1.21 0.23 0.09 -0.55 8.29 6.85 1bw3A1 TYR 12 HA -0.15 0.11 0.91 -0.75 4.56 4.67 1bw3A1 TYR 12 HB2 -0.23 0.02 -0.10 -0.04 3.06 2.71 1bw3A1 TYR 12 HB3 -0.08 -0.02 -0.15 -0.04 2.98 2.69 1bw3A1 TYR 12 HD2 -0.04 -0.01 -0.12 -0.04 7.15 6.94 1bw3A1 TYR 12 HE2 0.02 0.04 -0.00 -0.04 6.85 6.86 1bw3A1 TYR 13 H -0.58 0.07 -0.01 -0.55 8.29 7.22 1bw3A1 TYR 13 HA -0.02 0.22 0.82 -0.75 4.56 4.83 1bw3A1 TYR 13 HB2 0.03 0.07 0.01 -0.04 3.06 3.13 1bw3A1 TYR 13 HB3 0.05 0.06 -0.06 -0.04 2.98 2.99 1bw3A1 TYR 13 HD2 0.07 0.04 -0.14 -0.04 7.15 7.09 1bw3A1 TYR 13 HE2 0.05 0.06 -0.06 -0.04 6.85 6.86 1bw3A1 ARG 14 H -0.29 0.12 -0.02 -0.55 8.46 7.72 1bw3A1 ARG 14 HA 0.01 0.20 0.80 -0.75 4.34 4.59 1bw3A1 ARG 14 HB2 0.20 -0.01 0.09 -0.04 1.90 2.14 1bw3A1 ARG 14 HB3 0.09 0.01 0.08 -0.04 1.80 1.94 1bw3A1 ARG 14 HG2 0.06 0.05 -0.04 -0.04 1.67 1.70 1bw3A1 ARG 14 HG3 0.12 -0.02 -0.49 -0.04 1.67 1.25 1bw3A1 ARG 14 HD2 0.12 -0.01 -0.09 -0.04 3.22 3.20 1bw3A1 ARG 14 HD3 0.09 -0.02 -0.05 -0.04 3.22 3.20 1bw3A1 PRO 15 HA 0.27 0.23 0.60 -0.51 4.44 5.02 1bw3A1 PRO 15 HB2 0.08 -0.03 0.12 -0.04 2.28 2.41 1bw3A1 PRO 15 HB3 0.23 0.12 0.09 -0.04 2.02 2.41 1bw3A1 PRO 15 HG2 -0.14 0.09 -0.05 -0.04 2.03 1.89 1bw3A1 PRO 15 HG3 -0.06 0.02 -0.08 -0.04 2.03 1.86 1bw3A1 PRO 15 HD2 -0.06 0.13 0.01 -0.04 3.68 3.71 1bw3A1 PRO 15 HD3 -0.11 0.15 -0.63 -0.04 3.65 3.02 1bw3A1 ALA 16 H 0.07 0.26 0.07 -0.55 8.40 8.26 1bw3A1 ALA 16 HA -0.47 0.06 0.18 -0.75 4.34 3.36 1bw3A1 ALA 16 HB3 -0.75 0.06 0.02 -0.04 1.41 0.69 1bw3A1 GLN 17 H -0.08 -0.01 -0.97 -0.55 8.47 6.86 1bw3A1 GLN 17 HA -0.08 0.07 0.38 -0.75 4.36 3.97 1bw3A1 GLN 17 HB2 -0.03 0.02 0.01 -0.04 2.15 2.10 1bw3A1 GLN 17 HB3 -0.04 0.04 -0.02 -0.04 2.02 1.97 1bw3A1 GLN 17 HG2 -0.13 -0.09 -0.06 -0.04 2.40 2.08 1bw3A1 GLN 17 HG3 -0.11 0.06 -0.02 -0.04 2.39 2.28 1bw3A1 GLN 17 HE21 -0.13 -0.05 -0.07 -0.04 6.97 6.68 1bw3A1 GLN 17 HE22 -0.09 0.03 -0.03 -0.04 7.69 7.56 1bw3A1 ASN 18 H 0.04 0.64 -0.20 -0.55 8.53 8.46 1bw3A1 ASN 18 HA 0.03 0.19 0.70 -0.75 4.76 4.93 1bw3A1 ASN 18 HB2 0.05 -0.02 -0.01 -0.04 2.88 2.86 1bw3A1 ASN 18 HB3 0.11 -0.00 0.07 -0.04 2.79 2.92 1bw3A1 ASN 18 HD21 0.09 -0.03 0.06 -0.04 7.03 7.10 1bw3A1 ASN 18 HD22 0.06 0.00 0.03 -0.04 7.74 7.78 1bw3A1 ASN 19 H -0.01 0.54 -0.79 -0.55 8.53 7.73 1bw3A1 ASN 19 HA -0.08 0.10 0.30 -0.75 4.76 4.33 1bw3A1 ASN 19 HB2 0.04 0.03 -0.07 -0.04 2.88 2.83 1bw3A1 ASN 19 HB3 0.12 0.07 -0.22 -0.04 2.79 2.72 1bw3A1 ASN 19 HD21 0.06 -0.02 -0.02 -0.04 7.03 7.01 1bw3A1 ASN 19 HD22 0.08 0.01 -0.00 -0.04 7.74 7.78 1bw3A1 TRP 20 H 0.19 0.05 -0.98 -0.55 7.97 6.68 1bw3A1 TRP 20 HA 0.15 0.18 -0.06 -0.75 4.62 4.13 1bw3A1 TRP 20 HB2 0.57 0.04 0.12 -0.04 3.23 3.92 1bw3A1 TRP 20 HB3 0.23 -0.34 -0.11 -0.04 3.23 2.97 1bw3A1 TRP 20 HD1 0.17 0.44 -0.35 -0.04 7.22 7.44 1bw3A1 TRP 20 HE1 -0.46 0.07 -0.15 -0.04 10.20 9.61 1bw3A1 TRP 20 HE3 0.28 -0.15 0.06 -0.04 7.59 7.74 1bw3A1 TRP 20 HZ2 -0.50 0.16 -0.47 -0.04 7.44 6.59 1bw3A1 TRP 20 HZ3 0.16 0.03 0.06 -0.04 7.13 7.33 1bw3A1 TRP 20 HH2 -0.16 0.05 -0.01 -0.04 7.19 7.04 1bw3A1 ASP 21 H 0.31 0.47 -0.69 -0.55 8.40 7.94 1bw3A1 ASP 21 HA 0.37 0.07 0.49 -0.75 4.63 4.80 1bw3A1 ASP 21 HB2 0.19 0.16 0.12 -0.04 2.71 3.14 1bw3A1 ASP 21 HB3 0.15 0.03 0.16 -0.04 2.70 3.00 1bw3A1 LEU 22 H 0.19 0.25 0.32 -0.55 8.37 8.59 1bw3A1 LEU 22 HA -0.06 0.10 0.43 -0.75 4.35 4.07 1bw3A1 LEU 22 HB2 -0.02 -0.03 0.15 -0.04 1.64 1.70 1bw3A1 LEU 22 HB3 -0.15 -0.11 0.17 -0.04 1.64 1.51 1bw3A1 LEU 22 HG -0.42 0.18 0.19 -0.04 1.64 1.55 1bw3A1 LEU 22 HD13 -0.46 -0.01 -0.05 -0.04 0.93 0.37 1bw3A1 LEU 22 HD23 -0.94 0.00 0.03 -0.04 0.89 -0.06 1bw3A1 GLY 23 H 0.08 0.01 -0.80 -0.55 8.43 7.17 1bw3A1 GLY 23 HA2 -0.01 0.09 0.56 -0.51 4.01 4.13 1bw3A1 GLY 23 HA3 0.02 0.05 0.17 -0.51 4.01 3.74 1bw3A1 ALA 24 H 0.07 0.39 -0.18 -0.55 8.40 8.14 1bw3A1 ALA 24 HA 0.05 0.06 0.35 -0.75 4.34 4.04 1bw3A1 ALA 24 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 1bw3A1 PRO 25 HA -0.00 0.11 0.25 -0.51 4.44 4.29 1bw3A1 PRO 25 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 1bw3A1 PRO 25 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 1bw3A1 PRO 25 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1bw3A1 PRO 25 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 1bw3A1 PRO 25 HD2 0.04 0.07 0.17 -0.04 3.68 3.92 1bw3A1 PRO 25 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 1bw3A1 ALA 26 H 0.02 0.07 -0.14 -0.55 8.40 7.80 1bw3A1 ALA 26 HA -0.02 0.15 0.58 -0.75 4.34 4.29 1bw3A1 ALA 26 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1bw3A1 VAL 27 H -0.01 0.45 -0.45 -0.55 8.24 7.68 1bw3A1 VAL 27 HA -0.06 0.10 0.82 -0.75 4.13 4.24 1bw3A1 VAL 27 HB 0.01 0.01 -0.00 -0.04 2.12 2.09 1bw3A1 VAL 27 HG13 0.01 -0.04 -0.09 -0.04 0.97 0.81 1bw3A1 VAL 27 HG23 0.12 0.01 -0.23 -0.04 0.95 0.81 1bw3A1 SER 28 H -0.02 0.24 -0.06 -0.55 8.46 8.08 1bw3A1 SER 28 HA -0.05 0.19 0.45 -0.75 4.49 4.32 1bw3A1 SER 28 HB2 -0.07 -0.05 0.12 -0.04 3.95 3.90 1bw3A1 SER 28 HB3 -0.05 0.06 0.05 -0.04 3.93 3.95 1bw3A1 ALA 29 H -0.07 0.42 0.10 -0.55 8.40 8.30 1bw3A1 ALA 29 HA -0.04 0.10 0.69 -0.75 4.34 4.34 1bw3A1 ALA 29 HB3 -0.10 -0.01 0.00 -0.04 1.41 1.26 1bw3A1 TYR 30 H 0.11 0.09 0.24 -0.55 8.29 8.17 1bw3A1 TYR 30 HA 0.04 0.04 0.42 -0.75 4.56 4.30 1bw3A1 TYR 30 HB2 0.18 -0.03 0.33 -0.04 3.06 3.49 1bw3A1 TYR 30 HB3 0.13 0.13 0.14 -0.04 2.98 3.34 1bw3A1 TYR 30 HD2 0.22 -0.01 0.02 -0.04 7.15 7.34 1bw3A1 TYR 30 HE2 0.10 -0.01 0.01 -0.04 6.85 6.90 1bw3A1 CYS 31 H 0.23 0.37 -0.03 -0.55 8.50 8.52 1bw3A1 CYS 31 HA 0.39 0.14 0.73 -0.75 4.58 5.09 1bw3A1 CYS 31 HB2 0.22 0.10 0.24 -0.04 2.97 3.49 1bw3A1 CYS 31 HB3 0.25 -0.02 0.22 -0.04 2.97 3.38 1bw3A1 ALA 32 H 0.00 0.77 -0.49 -0.55 8.40 8.14 1bw3A1 ALA 32 HA 0.04 -0.03 0.51 -0.75 4.34 4.11 1bw3A1 ALA 32 HB3 -0.06 -0.02 -0.07 -0.04 1.41 1.23 1bw3A1 THR 33 H -0.29 0.27 -0.06 -0.55 8.28 7.66 1bw3A1 THR 33 HA -0.32 0.06 0.32 -0.75 4.39 3.70 1bw3A1 THR 33 HB -1.80 0.04 0.03 -0.04 4.32 2.55 1bw3A1 THR 33 HG23 -0.61 0.01 0.03 -0.04 1.22 0.60 1bw3A1 TRP 34 H -0.08 0.04 -0.75 -0.55 7.97 6.64 1bw3A1 TRP 34 HA 0.03 0.18 0.84 -0.75 4.62 4.92 1bw3A1 TRP 34 HB2 0.06 0.01 0.08 -0.04 3.23 3.34 1bw3A1 TRP 34 HB3 0.03 0.03 0.05 -0.04 3.23 3.30 1bw3A1 TRP 34 HD1 0.01 0.04 0.02 -0.04 7.22 7.25 1bw3A1 TRP 34 HE1 0.02 -0.01 -0.05 -0.04 10.20 10.12 1bw3A1 TRP 34 HE3 0.07 0.02 0.05 -0.04 7.59 7.68 1bw3A1 TRP 34 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.41 1bw3A1 TRP 34 HZ3 0.11 0.01 0.01 -0.04 7.13 7.22 1bw3A1 TRP 34 HH2 0.07 -0.02 0.01 -0.04 7.19 7.21 1bw3A1 ASP 35 H 0.24 0.53 0.21 -0.55 8.40 8.83 1bw3A1 ASP 35 HA 0.23 0.17 0.96 -0.75 4.63 5.24 1bw3A1 ASP 35 HB2 0.35 0.15 0.20 -0.04 2.71 3.37 1bw3A1 ASP 35 HB3 0.57 -0.01 0.02 -0.04 2.70 3.25 1bw3A1 ALA 36 H 0.20 0.37 0.29 -0.55 8.40 8.71 1bw3A1 ALA 36 HA 0.38 0.10 0.46 -0.75 4.34 4.52 1bw3A1 ALA 36 HB3 0.15 -0.01 0.17 -0.04 1.41 1.67 1bw3A1 SER 37 H 0.15 -0.02 -0.95 -0.55 8.46 7.09 1bw3A1 SER 37 HA 0.09 0.06 0.47 -0.75 4.49 4.35 1bw3A1 SER 37 HB2 0.06 -0.05 0.02 -0.04 3.95 3.94 1bw3A1 SER 37 HB3 0.06 0.01 -0.11 -0.04 3.93 3.85 1bw3A1 LYS 38 H 0.16 0.51 -0.24 -0.55 8.42 8.30 1bw3A1 LYS 38 HA -0.02 0.05 0.61 -0.75 4.32 4.20 1bw3A1 LYS 38 HB2 0.22 0.21 0.22 -0.04 1.87 2.47 1bw3A1 LYS 38 HB3 0.17 -0.11 0.02 -0.04 1.79 1.83 1bw3A1 LYS 38 HG2 -1.54 -0.03 0.07 -0.04 1.46 -0.09 1bw3A1 LYS 38 HG3 -0.60 -0.06 0.07 -0.04 1.46 0.82 1bw3A1 LYS 38 HD2 -0.11 -0.03 -0.16 -0.04 1.69 1.35 1bw3A1 LYS 38 HD3 -0.05 0.02 0.14 -0.04 1.68 1.76 1bw3A1 LYS 38 HE2 -0.33 -0.10 0.04 -0.04 2.99 2.56 1bw3A1 LYS 38 HE3 -0.06 0.00 0.07 -0.04 2.99 2.97 1bw3A1 PRO 39 HA 0.10 0.14 0.28 -0.51 4.44 4.45 1bw3A1 PRO 39 HB2 0.09 -0.17 0.14 -0.04 2.28 2.30 1bw3A1 PRO 39 HB3 0.06 0.09 0.15 -0.04 2.02 2.28 1bw3A1 PRO 39 HG2 0.15 -0.11 -0.01 -0.04 2.03 2.02 1bw3A1 PRO 39 HG3 0.05 0.07 0.08 -0.04 2.03 2.19 1bw3A1 PRO 39 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 1bw3A1 PRO 39 HD3 0.01 0.21 0.21 -0.04 3.65 4.04 1bw3A1 LEU 40 H 0.08 0.08 0.13 -0.55 8.37 8.12 1bw3A1 LEU 40 HA 0.12 0.25 0.63 -0.75 4.35 4.60 1bw3A1 LEU 40 HB2 0.03 -0.06 0.19 -0.04 1.64 1.77 1bw3A1 LEU 40 HB3 -0.00 0.03 0.00 -0.04 1.64 1.63 1bw3A1 LEU 40 HG -0.01 0.00 0.02 -0.04 1.64 1.61 1bw3A1 LEU 40 HD13 -0.04 0.02 0.00 -0.04 0.93 0.87 1bw3A1 LEU 40 HD23 0.07 0.03 -0.08 -0.04 0.89 0.86 1bw3A1 SER 41 H 0.07 0.07 0.04 -0.55 8.46 8.09 1bw3A1 SER 41 HA 0.04 0.09 0.29 -0.75 4.49 4.15 1bw3A1 SER 41 HB2 0.06 0.05 0.11 -0.04 3.95 4.12 1bw3A1 SER 41 HB3 0.11 -0.07 0.11 -0.04 3.93 4.04 1bw3A1 TRP 42 H 0.27 0.05 -0.17 -0.55 7.97 7.58 1bw3A1 TRP 42 HA 0.05 0.04 0.31 -0.75 4.62 4.27 1bw3A1 TRP 42 HB2 0.05 -0.02 0.06 -0.04 3.23 3.28 1bw3A1 TRP 42 HB3 0.05 0.02 -0.04 -0.04 3.23 3.22 1bw3A1 TRP 42 HD1 0.09 0.00 0.00 -0.04 7.22 7.28 1bw3A1 TRP 42 HE1 0.13 -0.05 -0.04 -0.04 10.20 10.20 1bw3A1 TRP 42 HE3 0.04 0.03 -0.12 -0.04 7.59 7.51 1bw3A1 TRP 42 HZ2 0.03 -0.05 -0.05 -0.04 7.44 7.33 1bw3A1 TRP 42 HZ3 0.11 0.04 0.04 -0.04 7.13 7.27 1bw3A1 TRP 42 HH2 0.09 -0.00 -0.01 -0.04 7.19 7.23 1bw3A1 ARG 43 H 0.37 0.14 -0.43 -0.55 8.46 8.00 1bw3A1 ARG 43 HA -0.45 0.07 0.38 -0.75 4.34 3.58 1bw3A1 ARG 43 HB2 0.18 0.11 0.18 -0.04 1.90 2.33 1bw3A1 ARG 43 HB3 -0.12 -0.10 -0.03 -0.04 1.80 1.50 1bw3A1 ARG 43 HG2 0.32 -0.10 0.02 -0.04 1.67 1.87 1bw3A1 ARG 43 HG3 0.49 0.07 -0.05 -0.04 1.67 2.13 1bw3A1 ARG 43 HD2 -0.08 -0.16 -0.02 -0.04 3.22 2.91 1bw3A1 ARG 43 HD3 0.33 0.17 0.06 -0.04 3.22 3.74 1bw3A1 SER 44 H 0.06 0.73 -0.07 -0.55 8.46 8.63 1bw3A1 SER 44 HA 0.28 -0.02 0.46 -0.75 4.49 4.46 1bw3A1 SER 44 HB2 -0.06 -0.07 -0.01 -0.04 3.95 3.76 1bw3A1 SER 44 HB3 -0.12 -0.09 -0.00 -0.04 3.93 3.67 1bw3A1 LYS 45 H -0.07 0.55 -0.27 -0.55 8.42 8.07 1bw3A1 LYS 45 HA -0.08 -0.04 0.42 -0.75 4.32 3.86 1bw3A1 LYS 45 HB2 -0.03 -0.07 -0.14 -0.04 1.87 1.58 1bw3A1 LYS 45 HB3 -0.15 0.10 0.14 -0.04 1.79 1.84 1bw3A1 LYS 45 HG2 -0.20 0.02 -0.16 -0.04 1.46 1.08 1bw3A1 LYS 45 HG3 -0.08 -0.06 -0.02 -0.04 1.46 1.26 1bw3A1 LYS 45 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1bw3A1 LYS 45 HD3 0.05 -0.09 -0.08 -0.04 1.68 1.52 1bw3A1 LYS 45 HE2 -0.10 0.06 -0.08 -0.04 2.99 2.83 1bw3A1 LYS 45 HE3 -0.19 0.01 -0.08 -0.04 2.99 2.69 1bw3A1 TYR 46 H -0.30 0.71 0.02 -0.55 8.29 8.17 1bw3A1 TYR 46 HA -0.18 0.07 0.87 -0.75 4.56 4.57 1bw3A1 TYR 46 HB2 -0.75 -0.03 0.08 -0.04 3.06 2.33 1bw3A1 TYR 46 HB3 -0.55 0.03 0.01 -0.04 2.98 2.43 1bw3A1 TYR 46 HD2 -0.09 -0.01 -0.04 -0.04 7.15 6.96 1bw3A1 TYR 46 HE2 0.02 0.03 -0.18 -0.04 6.85 6.67 1bw3A1 GLY 47 H 0.07 0.18 0.12 -0.55 8.43 8.26 1bw3A1 GLY 47 HA2 -0.07 0.16 0.35 -0.51 4.01 3.94 1bw3A1 GLY 47 HA3 0.08 -0.15 0.34 -0.51 4.01 3.77 1bw3A1 TRP 48 H 0.32 0.08 0.11 -0.55 7.97 7.93 1bw3A1 TRP 48 HA -0.10 0.17 0.64 -0.75 4.62 4.57 1bw3A1 TRP 48 HB2 -0.14 -0.02 0.04 -0.04 3.23 3.07 1bw3A1 TRP 48 HB3 -0.25 0.30 -0.23 -0.04 3.23 3.01 1bw3A1 TRP 48 HD1 -0.34 -0.14 0.12 -0.04 7.22 6.82 1bw3A1 TRP 48 HE1 -1.14 -0.04 0.09 -0.04 10.20 9.07 1bw3A1 TRP 48 HE3 -0.11 0.02 -0.04 -0.04 7.59 7.42 1bw3A1 TRP 48 HZ2 -1.28 -0.10 0.04 -0.04 7.44 6.06 1bw3A1 TRP 48 HZ3 -0.04 -0.05 -0.07 -0.04 7.13 6.93 1bw3A1 TRP 48 HH2 -0.20 0.18 -0.00 -0.04 7.19 7.13 1bw3A1 THR 49 H 0.07 0.17 0.12 -0.55 8.28 8.09 1bw3A1 THR 49 HA -0.06 -0.02 0.65 -0.75 4.39 4.21 1bw3A1 THR 49 HB -0.01 -0.24 0.25 -0.04 4.32 4.27 1bw3A1 THR 49 HG23 0.08 -0.01 -0.07 -0.04 1.22 1.18 1bw3A1 ALA 50 H -0.06 -0.03 0.12 -0.55 8.40 7.89 1bw3A1 ALA 50 HA -0.01 0.08 0.94 -0.75 4.34 4.60 1bw3A1 ALA 50 HB3 -0.18 -0.04 -0.28 -0.04 1.41 0.88 1bw3A1 PHE 51 H -0.19 0.76 0.24 -0.55 8.34 8.60 1bw3A1 PHE 51 HA 0.04 0.12 0.78 -0.75 4.62 4.81 1bw3A1 PHE 51 HB2 0.11 0.07 0.14 -0.04 3.15 3.43 1bw3A1 PHE 51 HB3 0.07 -0.01 0.10 -0.04 3.06 3.18 1bw3A1 PHE 51 HD2 0.03 -0.02 -0.08 -0.04 7.28 7.17 1bw3A1 PHE 51 HE2 0.11 -0.05 -0.12 -0.04 7.38 7.28 1bw3A1 PHE 51 HZ 0.19 -0.02 -0.04 -0.04 7.32 7.41 1bw3A1 CYS 52 H -0.03 0.25 -0.05 -0.55 8.50 8.13 1bw3A1 CYS 52 HA -0.00 0.20 0.51 -0.75 4.58 4.52 1bw3A1 CYS 52 HB2 -0.20 -0.01 -0.40 -0.04 2.97 2.31 1bw3A1 CYS 52 HB3 -0.12 -0.07 -0.19 -0.04 2.97 2.56 1bw3A1 GLY 53 H -0.01 0.07 0.00 -0.55 8.43 7.94 1bw3A1 GLY 53 HA2 0.06 0.07 0.29 -0.51 4.01 3.92 1bw3A1 GLY 53 HA3 0.14 0.19 0.62 -0.51 4.01 4.45 1bw3A1 PRO 54 HA 0.06 0.09 0.48 -0.51 4.44 4.56 1bw3A1 PRO 54 HB2 0.05 0.07 0.03 -0.04 2.28 2.38 1bw3A1 PRO 54 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 1bw3A1 PRO 54 HG2 0.09 0.05 0.05 -0.04 2.03 2.18 1bw3A1 PRO 54 HG3 0.06 0.10 0.08 -0.04 2.03 2.23 1bw3A1 PRO 54 HD2 0.21 0.10 0.18 -0.04 3.68 4.13 1bw3A1 PRO 54 HD3 0.09 0.14 0.14 -0.04 3.65 3.98 1bw3A1 ALA 55 H 0.17 0.04 -0.46 -0.55 8.40 7.61 1bw3A1 ALA 55 HA 0.10 0.17 0.66 -0.75 4.34 4.52 1bw3A1 ALA 55 HB3 0.09 0.01 -0.01 -0.04 1.41 1.46 1bw3A1 GLY 56 H 0.16 0.19 -0.41 -0.55 8.43 7.82 1bw3A1 GLY 56 HA2 0.45 0.20 0.58 -0.51 4.01 4.73 1bw3A1 GLY 56 HA3 0.36 0.18 0.23 -0.51 4.01 4.27 1bw3A1 PRO 57 HA 0.13 0.04 0.49 -0.51 4.44 4.59 1bw3A1 PRO 57 HB2 0.01 -0.02 0.06 -0.04 2.28 2.29 1bw3A1 PRO 57 HB3 0.05 0.02 0.04 -0.04 2.02 2.10 1bw3A1 PRO 57 HG2 -0.03 0.04 0.10 -0.04 2.03 2.10 1bw3A1 PRO 57 HG3 0.02 0.05 0.03 -0.04 2.03 2.08 1bw3A1 PRO 57 HD2 0.07 0.22 -0.18 -0.04 3.68 3.75 1bw3A1 PRO 57 HD3 0.09 0.06 -0.08 -0.04 3.65 3.67 1bw3A1 ARG 58 H 0.19 0.31 0.04 -0.55 8.46 8.44 1bw3A1 ARG 58 HA -0.16 0.03 0.43 -0.75 4.34 3.89 1bw3A1 ARG 58 HB2 -0.26 0.06 -0.69 -0.04 1.90 0.97 1bw3A1 ARG 58 HB3 0.19 -0.01 0.04 -0.04 1.80 1.98 1bw3A1 ARG 58 HG2 -0.15 -0.00 -0.07 -0.04 1.67 1.41 1bw3A1 ARG 58 HG3 -0.16 -0.06 -0.23 -0.04 1.67 1.18 1bw3A1 ARG 58 HD2 -0.25 -0.04 -0.00 -0.04 3.22 2.88 1bw3A1 ARG 58 HD3 -0.62 0.07 -0.08 -0.04 3.22 2.54 1bw3A1 GLY 59 H -0.30 0.08 -0.06 -0.55 8.43 7.60 1bw3A1 GLY 59 HA2 -1.70 0.28 0.83 -0.51 4.01 2.92 1bw3A1 GLY 59 HA3 -0.98 0.01 0.32 -0.51 4.01 2.86 1bw3A1 GLN 60 H -0.34 0.14 0.11 -0.55 8.47 7.84 1bw3A1 GLN 60 HA -0.36 0.10 0.37 -0.75 4.36 3.72 1bw3A1 GLN 60 HB2 -0.13 -0.04 0.10 -0.04 2.15 2.04 1bw3A1 GLN 60 HB3 -0.10 0.08 0.04 -0.04 2.02 2.00 1bw3A1 GLN 60 HG2 -0.04 0.04 0.08 -0.04 2.40 2.44 1bw3A1 GLN 60 HG3 -0.10 -0.06 0.12 -0.04 2.39 2.32 1bw3A1 GLN 60 HE21 -0.03 0.01 0.01 -0.04 6.97 6.92 1bw3A1 GLN 60 HE22 -0.00 0.03 0.01 -0.04 7.69 7.68 1bw3A1 ALA 61 H -0.20 0.03 -0.28 -0.55 8.40 7.41 1bw3A1 ALA 61 HA -0.13 0.15 0.56 -0.75 4.34 4.17 1bw3A1 ALA 61 HB3 -0.11 0.02 0.05 -0.04 1.41 1.32 1bw3A1 ALA 62 H -0.24 0.52 -0.75 -0.55 8.40 7.38 1bw3A1 ALA 62 HA -0.06 0.14 0.70 -0.75 4.34 4.36 1bw3A1 ALA 62 HB3 -0.17 -0.03 -0.21 -0.04 1.41 0.95 1bw3A1 CYS 63 H -0.13 0.21 -0.04 -0.55 8.50 7.99 1bw3A1 CYS 63 HA 0.05 0.14 0.47 -0.75 4.58 4.49 1bw3A1 CYS 63 HB2 -0.08 0.05 0.13 -0.04 2.97 3.03 1bw3A1 CYS 63 HB3 -0.07 0.01 0.04 -0.04 2.97 2.92 1bw3A1 GLY 64 H -0.01 0.02 -0.81 -0.55 8.43 7.08 1bw3A1 GLY 64 HA2 0.07 0.16 0.53 -0.51 4.01 4.26 1bw3A1 GLY 64 HA3 -0.00 -0.03 0.30 -0.51 4.01 3.77 1bw3A1 LYS 65 H 0.04 0.38 0.03 -0.55 8.42 8.31 1bw3A1 LYS 65 HA 0.02 0.07 0.87 -0.75 4.32 4.53 1bw3A1 LYS 65 HB2 0.05 -0.03 0.10 -0.04 1.87 1.95 1bw3A1 LYS 65 HB3 0.11 0.12 0.10 -0.04 1.79 2.07 1bw3A1 LYS 65 HG2 0.00 0.06 0.04 -0.04 1.46 1.52 1bw3A1 LYS 65 HG3 0.03 0.00 0.09 -0.04 1.46 1.54 1bw3A1 LYS 65 HD2 -0.00 0.24 -0.32 -0.04 1.69 1.57 1bw3A1 LYS 65 HD3 -0.02 -0.19 -0.40 -0.04 1.68 1.03 1bw3A1 LYS 65 HE2 -0.04 0.13 -0.01 -0.04 2.99 3.03 1bw3A1 LYS 65 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1bw3A1 CYS 66 H 0.04 0.49 0.26 -0.55 8.50 8.74 1bw3A1 CYS 66 HA -0.05 0.08 0.96 -0.75 4.58 4.81 1bw3A1 CYS 66 HB2 -0.05 -0.03 -0.59 -0.04 2.97 2.27 1bw3A1 CYS 66 HB3 -0.08 0.06 -0.17 -0.04 2.97 2.73 1bw3A1 LEU 67 H -0.01 0.87 0.21 -0.55 8.37 8.89 1bw3A1 LEU 67 HA -0.05 0.12 0.97 -0.75 4.35 4.64 1bw3A1 LEU 67 HB2 -0.07 -0.01 -0.29 -0.04 1.64 1.22 1bw3A1 LEU 67 HB3 -0.09 -0.13 -0.09 -0.04 1.64 1.29 1bw3A1 LEU 67 HG -0.59 0.04 -0.09 -0.04 1.64 0.96 1bw3A1 LEU 67 HD13 -0.38 -0.01 -0.10 -0.04 0.93 0.39 1bw3A1 LEU 67 HD23 -0.19 0.02 -0.22 -0.04 0.89 0.46 1bw3A1 ARG 68 H 0.02 0.70 0.29 -0.55 8.46 8.93 1bw3A1 ARG 68 HA 0.06 0.11 0.92 -0.75 4.34 4.68 1bw3A1 ARG 68 HB2 0.06 -0.01 0.05 -0.04 1.90 1.95 1bw3A1 ARG 68 HB3 0.05 -0.02 0.13 -0.04 1.80 1.92 1bw3A1 ARG 68 HG2 0.04 0.08 -0.07 -0.04 1.67 1.69 1bw3A1 ARG 68 HG3 0.05 -0.01 -0.05 -0.04 1.67 1.62 1bw3A1 ARG 68 HD2 0.03 -0.00 -0.09 -0.04 3.22 3.11 1bw3A1 ARG 68 HD3 0.04 -0.00 -0.06 -0.04 3.22 3.16 1bw3A1 VAL 69 H 0.05 0.82 0.50 -0.55 8.24 9.07 1bw3A1 VAL 69 HA 0.11 0.20 1.07 -0.75 4.13 4.75 1bw3A1 VAL 69 HB 0.06 -0.05 0.06 -0.04 2.12 2.14 1bw3A1 VAL 69 HG13 0.10 -0.00 -0.10 -0.04 0.97 0.93 1bw3A1 VAL 69 HG23 0.04 0.00 -0.23 -0.04 0.95 0.72 1bw3A1 THR 70 H 0.06 0.72 0.43 -0.55 8.28 8.95 1bw3A1 THR 70 HA 0.02 0.18 0.99 -0.75 4.39 4.82 1bw3A1 THR 70 HB 0.01 -0.05 0.04 -0.04 4.32 4.29 1bw3A1 THR 70 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 1bw3A1 ASN 71 H -0.00 0.86 0.22 -0.55 8.53 9.06 1bw3A1 ASN 71 HA 0.00 0.17 0.98 -0.75 4.76 5.16 1bw3A1 ASN 71 HB2 -0.02 -0.01 -0.08 -0.04 2.88 2.74 1bw3A1 ASN 71 HB3 -0.03 0.00 0.25 -0.04 2.79 2.97 1bw3A1 ASN 71 HD21 -0.09 0.59 0.08 -0.04 7.03 7.57 1bw3A1 ASN 71 HD22 -0.08 -0.11 -0.00 -0.04 7.74 7.51 1bw3A1 PRO 72 HA -0.01 0.09 0.20 -0.51 4.44 4.21 1bw3A1 PRO 72 HB2 -0.01 0.07 0.01 -0.04 2.28 2.31 1bw3A1 PRO 72 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1bw3A1 PRO 72 HG2 -0.00 0.10 0.12 -0.04 2.03 2.20 1bw3A1 PRO 72 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1bw3A1 PRO 72 HD2 0.00 0.21 0.36 -0.04 3.68 4.22 1bw3A1 PRO 72 HD3 0.00 0.14 0.08 -0.04 3.65 3.84 1bw3A1 ALA 73 H -0.01 0.09 -0.23 -0.55 8.40 7.70 1bw3A1 ALA 73 HA -0.01 0.04 0.37 -0.75 4.34 3.98 1bw3A1 ALA 73 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1bw3A1 THR 74 H -0.02 0.29 -0.04 -0.55 8.28 7.95 1bw3A1 THR 74 HA -0.02 0.19 0.93 -0.75 4.39 4.73 1bw3A1 THR 74 HB -0.03 0.02 0.11 -0.04 4.32 4.38 1bw3A1 THR 74 HG23 -0.05 -0.03 0.01 -0.04 1.22 1.11 1bw3A1 GLY 75 H -0.02 0.46 0.18 -0.55 8.43 8.50 1bw3A1 GLY 75 HA2 -0.01 -0.04 0.23 -0.51 4.01 3.68 1bw3A1 GLY 75 HA3 -0.01 0.16 0.71 -0.51 4.01 4.36 1bw3A1 ALA 76 H -0.02 -0.05 -0.05 -0.55 8.40 7.73 1bw3A1 ALA 76 HA -0.02 0.13 0.48 -0.75 4.34 4.18 1bw3A1 ALA 76 HB3 -0.03 0.03 0.11 -0.04 1.41 1.47 1bw3A1 GLN 77 H -0.01 0.26 0.27 -0.55 8.47 8.44 1bw3A1 GLN 77 HA 0.01 0.08 0.83 -0.75 4.36 4.53 1bw3A1 GLN 77 HB2 0.02 0.07 0.08 -0.04 2.15 2.27 1bw3A1 GLN 77 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 1bw3A1 GLN 77 HG2 0.01 0.00 -0.04 -0.04 2.40 2.32 1bw3A1 GLN 77 HG3 -0.00 0.04 -0.03 -0.04 2.39 2.35 1bw3A1 GLN 77 HE21 -0.01 -0.03 0.13 -0.04 6.97 7.02 1bw3A1 GLN 77 HE22 -0.01 0.01 0.06 -0.04 7.69 7.71 1bw3A1 ILE 78 H 0.02 0.79 0.43 -0.55 8.25 8.95 1bw3A1 ILE 78 HA 0.00 0.16 0.65 -0.75 4.18 4.24 1bw3A1 ILE 78 HB 0.01 -0.05 -0.39 -0.04 1.89 1.42 1bw3A1 ILE 78 HG12 0.00 0.05 -0.00 -0.04 1.49 1.50 1bw3A1 ILE 78 HG13 -0.01 -0.08 0.17 -0.04 1.21 1.25 1bw3A1 ILE 78 HG23 0.04 -0.03 -0.20 -0.04 0.93 0.69 1bw3A1 ILE 78 HD13 -0.03 0.04 0.08 -0.04 0.88 0.93 1bw3A1 THR 79 H 0.03 0.23 0.17 -0.55 8.28 8.17 1bw3A1 THR 79 HA 0.09 0.17 1.05 -0.75 4.39 4.94 1bw3A1 THR 79 HB 0.19 0.02 0.11 -0.04 4.32 4.61 1bw3A1 THR 79 HG23 0.20 0.03 -0.22 -0.04 1.22 1.19 1bw3A1 ALA 80 H 0.07 0.76 0.31 -0.55 8.40 9.00 1bw3A1 ALA 80 HA 0.14 0.14 0.73 -0.75 4.34 4.59 1bw3A1 ALA 80 HB3 0.06 -0.06 -0.04 -0.04 1.41 1.33 1bw3A1 ARG 81 H 0.06 0.04 -0.66 -0.55 8.46 7.35 1bw3A1 ARG 81 HA -0.07 0.12 0.92 -0.75 4.34 4.55 1bw3A1 ARG 81 HB2 -0.15 0.19 0.05 -0.04 1.90 1.95 1bw3A1 ARG 81 HB3 0.10 -0.12 0.23 -0.04 1.80 1.97 1bw3A1 ARG 81 HG2 0.05 0.12 0.10 -0.04 1.67 1.89 1bw3A1 ARG 81 HG3 -0.11 -0.07 -0.05 -0.04 1.67 1.39 1bw3A1 ARG 81 HD2 0.23 -0.04 -0.08 -0.04 3.22 3.29 1bw3A1 ARG 81 HD3 0.30 -0.03 -0.05 -0.04 3.22 3.39 1bw3A1 ILE 82 H 0.04 0.59 0.26 -0.55 8.25 8.60 1bw3A1 ILE 82 HA 0.08 0.00 0.42 -0.75 4.18 3.92 1bw3A1 ILE 82 HB 0.10 0.18 0.17 -0.04 1.89 2.30 1bw3A1 ILE 82 HG12 0.07 -0.02 -0.28 -0.04 1.49 1.22 1bw3A1 ILE 82 HG13 0.07 -0.07 -0.35 -0.04 1.21 0.82 1bw3A1 ILE 82 HG23 0.22 -0.02 -0.19 -0.04 0.93 0.89 1bw3A1 ILE 82 HD13 0.32 0.00 -0.15 -0.04 0.88 1.01 1bw3A1 VAL 83 H 0.09 0.28 0.22 -0.55 8.24 8.28 1bw3A1 VAL 83 HA 0.13 0.19 0.90 -0.75 4.13 4.61 1bw3A1 VAL 83 HB -0.11 0.18 -0.03 -0.04 2.12 2.12 1bw3A1 VAL 83 HG13 -0.12 -0.06 -0.21 -0.04 0.97 0.53 1bw3A1 VAL 83 HG23 0.17 0.00 -0.29 -0.04 0.95 0.80 1bw3A1 ASP 84 H 0.02 0.31 0.25 -0.55 8.40 8.42 1bw3A1 ASP 84 HA 0.23 0.11 0.87 -0.75 4.63 5.09 1bw3A1 ASP 84 HB2 -0.10 0.03 -0.01 -0.04 2.71 2.59 1bw3A1 ASP 84 HB3 -0.11 0.07 0.07 -0.04 2.70 2.70 1bw3A1 GLN 85 H -0.11 0.13 0.17 -0.55 8.47 8.12 1bw3A1 GLN 85 HA -0.84 0.28 0.69 -0.75 4.36 3.74 1bw3A1 GLN 85 HB2 -0.26 0.03 0.13 -0.04 2.15 2.02 1bw3A1 GLN 85 HB3 -0.17 0.04 0.08 -0.04 2.02 1.92 1bw3A1 GLN 85 HG2 -0.11 -0.03 0.08 -0.04 2.40 2.30 1bw3A1 GLN 85 HG3 -0.13 -0.10 -0.16 -0.04 2.39 1.96 1bw3A1 GLN 85 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 1bw3A1 GLN 85 HE22 -0.03 0.06 0.01 -0.04 7.69 7.70 1bw3A1 CYS 86 H -0.23 0.26 0.03 -0.55 8.50 8.01 1bw3A1 CYS 86 HA -0.12 0.18 0.84 -0.75 4.58 4.73 1bw3A1 CYS 86 HB2 -0.09 -0.08 0.22 -0.04 2.97 2.98 1bw3A1 CYS 86 HB3 -0.12 -0.00 -0.06 -0.04 2.97 2.75 1bw3A1 ALA 87 H -0.12 0.25 -0.19 -0.55 8.40 7.79 1bw3A1 ALA 87 HA -0.10 0.10 0.30 -0.75 4.34 3.89 1bw3A1 ALA 87 HB3 -0.14 0.03 0.05 -0.04 1.41 1.30 1bw3A1 ASN 88 H -0.10 -0.18 -0.67 -0.55 8.53 7.03 1bw3A1 ASN 88 HA -0.13 0.21 0.69 -0.75 4.76 4.77 1bw3A1 ASN 88 HB2 -0.13 0.07 -0.10 -0.04 2.88 2.68 1bw3A1 ASN 88 HB3 -0.13 -0.00 -0.10 -0.04 2.79 2.52 1bw3A1 ASN 88 HD21 -0.00 -0.00 -0.22 -0.04 7.03 6.76 1bw3A1 ASN 88 HD22 -0.01 0.47 -0.20 -0.04 7.74 7.96 1bw3A1 GLY 89 H -0.08 -0.27 -0.10 -0.55 8.43 7.43 1bw3A1 GLY 89 HA2 -0.06 0.04 0.27 -0.51 4.01 3.75 1bw3A1 GLY 89 HA3 -0.05 0.23 0.81 -0.51 4.01 4.49 1bw3A1 GLY 90 H -0.07 -0.12 0.12 -0.55 8.43 7.82 1bw3A1 GLY 90 HA2 -0.07 -0.04 0.24 -0.51 4.01 3.63 1bw3A1 GLY 90 HA3 -0.04 0.29 0.66 -0.51 4.01 4.41 1bw3A1 LEU 91 H -0.06 0.17 0.06 -0.55 8.37 7.99 1bw3A1 LEU 91 HA -0.02 -0.18 0.41 -0.75 4.35 3.80 1bw3A1 LEU 91 HB2 0.04 0.08 0.10 -0.04 1.64 1.83 1bw3A1 LEU 91 HB3 0.03 -0.06 0.04 -0.04 1.64 1.60 1bw3A1 LEU 91 HG -0.11 -0.01 0.09 -0.04 1.64 1.57 1bw3A1 LEU 91 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1bw3A1 LEU 91 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.75 1bw3A1 ASP 92 H 0.02 -0.04 0.25 -0.55 8.40 8.08 1bw3A1 ASP 92 HA 0.13 0.19 1.02 -0.75 4.63 5.22 1bw3A1 ASP 92 HB2 0.22 0.09 0.09 -0.04 2.71 3.07 1bw3A1 ASP 92 HB3 0.05 0.12 0.02 -0.04 2.70 2.85 1bw3A1 LEU 93 H 0.06 0.03 0.15 -0.55 8.37 8.07 1bw3A1 LEU 93 HA 0.19 0.13 0.39 -0.75 4.35 4.31 1bw3A1 LEU 93 HB2 0.04 -0.05 -0.02 -0.04 1.64 1.57 1bw3A1 LEU 93 HB3 0.25 0.05 0.22 -0.04 1.64 2.12 1bw3A1 LEU 93 HG -0.03 -0.03 0.05 -0.04 1.64 1.59 1bw3A1 LEU 93 HD13 -0.21 0.04 0.19 -0.04 0.93 0.91 1bw3A1 LEU 93 HD23 -1.21 0.09 0.11 -0.04 0.89 -0.17 1bw3A1 ASP 94 H 0.23 0.49 -0.76 -0.55 8.40 7.81 1bw3A1 ASP 94 HA 0.26 0.09 0.72 -0.75 4.63 4.95 1bw3A1 ASP 94 HB2 0.22 0.24 0.05 -0.04 2.71 3.18 1bw3A1 ASP 94 HB3 0.22 -0.22 0.12 -0.04 2.70 2.79 1bw3A1 TRP 95 H 0.25 0.07 0.04 -0.55 7.97 7.79 1bw3A1 TRP 95 HA 0.09 0.05 0.32 -0.75 4.62 4.32 1bw3A1 TRP 95 HB2 0.15 -0.02 -0.24 -0.04 3.23 3.09 1bw3A1 TRP 95 HB3 0.09 0.17 0.18 -0.04 3.23 3.63 1bw3A1 TRP 95 HD1 0.05 -0.02 -0.03 -0.04 7.22 7.18 1bw3A1 TRP 95 HE1 0.27 0.05 -0.02 -0.04 10.20 10.47 1bw3A1 TRP 95 HE3 -0.01 0.00 -0.35 -0.04 7.59 7.19 1bw3A1 TRP 95 HZ2 -0.06 0.03 -0.02 -0.04 7.44 7.34 1bw3A1 TRP 95 HZ3 -0.07 0.01 -0.08 -0.04 7.13 6.95 1bw3A1 TRP 95 HH2 -0.08 0.03 -0.03 -0.04 7.19 7.06 1bw3A1 ASP 96 H 0.31 0.33 -0.89 -0.55 8.40 7.60 1bw3A1 ASP 96 HA -0.26 0.22 0.67 -0.75 4.63 4.50 1bw3A1 ASP 96 HB2 0.07 0.07 0.00 -0.04 2.71 2.81 1bw3A1 ASP 96 HB3 0.41 0.01 -0.11 -0.04 2.70 2.97 1bw3A1 THR 97 H 0.19 -0.17 -0.15 -0.55 8.28 7.60 1bw3A1 THR 97 HA 0.08 0.31 0.46 -0.75 4.39 4.48 1bw3A1 THR 97 HB 0.13 0.07 0.05 -0.04 4.32 4.54 1bw3A1 THR 97 HG23 0.36 0.07 0.13 -0.04 1.22 1.73 1bw3A1 VAL 98 H 0.13 -0.06 -0.03 -0.55 8.24 7.74 1bw3A1 VAL 98 HA 0.05 0.28 0.52 -0.75 4.13 4.23 1bw3A1 VAL 98 HB 0.15 -0.18 0.09 -0.04 2.12 2.14 1bw3A1 VAL 98 HG13 0.10 0.04 -0.18 -0.04 0.97 0.89 1bw3A1 VAL 98 HG23 0.09 0.03 -0.12 -0.04 0.95 0.91 1bw3A1 PHE 99 H 0.25 0.05 -0.02 -0.55 8.34 8.06 1bw3A1 PHE 99 HA 0.03 0.11 0.19 -0.75 4.62 4.18 1bw3A1 PHE 99 HB2 0.09 -0.01 0.04 -0.04 3.15 3.22 1bw3A1 PHE 99 HB3 -0.05 -0.08 0.00 -0.04 3.06 2.89 1bw3A1 PHE 99 HD2 -0.04 0.01 -0.16 -0.04 7.28 7.05 1bw3A1 PHE 99 HE2 0.11 0.03 -0.30 -0.04 7.38 7.18 1bw3A1 PHE 99 HZ 0.25 0.07 -0.42 -0.04 7.32 7.18 1bw3A1 THR 100 H 0.08 -0.03 -0.37 -0.55 8.28 7.41 1bw3A1 THR 100 HA -0.18 0.04 0.19 -0.75 4.39 3.69 1bw3A1 THR 100 HB -0.24 0.16 -0.37 -0.04 4.32 3.83 1bw3A1 THR 100 HG23 -0.66 0.01 0.03 -0.04 1.22 0.57 1bw3A1 LYS 101 H -0.06 0.27 -0.86 -0.55 8.42 7.22 1bw3A1 LYS 101 HA -0.10 0.21 0.78 -0.75 4.32 4.46 1bw3A1 LYS 101 HB2 -0.04 0.09 0.04 -0.04 1.87 1.92 1bw3A1 LYS 101 HB3 -0.05 -0.04 -0.01 -0.04 1.79 1.65 1bw3A1 LYS 101 HG2 -0.08 -0.03 -0.15 -0.04 1.46 1.16 1bw3A1 LYS 101 HG3 -0.05 0.02 -0.24 -0.04 1.46 1.14 1bw3A1 LYS 101 HD2 -0.03 0.03 0.08 -0.04 1.69 1.73 1bw3A1 LYS 101 HD3 -0.05 -0.08 0.02 -0.04 1.68 1.53 1bw3A1 LYS 101 HE2 -0.05 -0.05 0.04 -0.04 2.99 2.89 1bw3A1 LYS 101 HE3 -0.02 0.09 0.19 -0.04 2.99 3.21 1bw3A1 ILE 102 H -0.08 0.54 0.01 -0.55 8.25 8.18 1bw3A1 ILE 102 HA -0.06 0.12 0.54 -0.75 4.18 4.02 1bw3A1 ILE 102 HB -0.05 -0.06 -0.01 -0.04 1.89 1.73 1bw3A1 ILE 102 HG12 -0.10 0.22 -0.11 -0.04 1.49 1.46 1bw3A1 ILE 102 HG13 -0.17 -0.06 -0.28 -0.04 1.21 0.66 1bw3A1 ILE 102 HG23 -0.01 0.04 -0.23 -0.04 0.93 0.69 1bw3A1 ILE 102 HD13 0.03 -0.03 -0.27 -0.04 0.88 0.57 1bw3A1 ASP 103 H -0.17 0.33 -0.60 -0.55 8.40 7.41 1bw3A1 ASP 103 HA -0.16 0.02 0.57 -0.75 4.63 4.30 1bw3A1 ASP 103 HB2 -0.30 0.26 -0.14 -0.04 2.71 2.49 1bw3A1 ASP 103 HB3 -0.20 -0.10 0.06 -0.04 2.70 2.42 1bw3A1 THR 104 H -0.09 0.28 -0.34 -0.55 8.28 7.58 1bw3A1 THR 104 HA -0.08 0.13 0.27 -0.75 4.39 3.96 1bw3A1 THR 104 HB -0.05 0.04 -0.04 -0.04 4.32 4.23 1bw3A1 THR 104 HG23 -0.05 0.03 0.02 -0.04 1.22 1.18 1bw3A1 ASN 105 H -0.06 -0.06 -0.39 -0.55 8.53 7.48 1bw3A1 ASN 105 HA -0.04 0.22 0.71 -0.75 4.76 4.91 1bw3A1 ASN 105 HB2 -0.01 0.03 -0.01 -0.04 2.88 2.85 1bw3A1 ASN 105 HB3 -0.02 0.08 0.03 -0.04 2.79 2.84 1bw3A1 ASN 105 HD21 -0.02 0.12 -0.00 -0.04 7.03 7.09 1bw3A1 ASN 105 HD22 -0.03 -0.02 0.00 -0.04 7.74 7.66 1bw3A1 GLY 106 H -0.05 -0.04 -0.07 -0.55 8.43 7.72 1bw3A1 GLY 106 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 1bw3A1 GLY 106 HA3 -0.01 0.27 0.67 -0.51 4.01 4.43 1bw3A1 ILE 107 H -0.00 0.04 -0.10 -0.55 8.25 7.64 1bw3A1 ILE 107 HA 0.06 0.13 0.28 -0.75 4.18 3.90 1bw3A1 ILE 107 HB 0.01 -0.11 0.08 -0.04 1.89 1.83 1bw3A1 ILE 107 HG12 0.01 -0.07 -0.01 -0.04 1.49 1.37 1bw3A1 ILE 107 HG13 0.01 0.04 0.02 -0.04 1.21 1.24 1bw3A1 ILE 107 HG23 0.05 0.03 -0.09 -0.04 0.93 0.88 1bw3A1 ILE 107 HD13 0.03 0.03 -0.02 -0.04 0.88 0.88 1bw3A1 GLY 108 H 0.00 -0.02 -0.31 -0.55 8.43 7.55 1bw3A1 GLY 108 HA2 0.25 0.20 0.35 -0.51 4.01 4.30 1bw3A1 GLY 108 HA3 0.12 -0.01 0.15 -0.51 4.01 3.75 1bw3A1 TYR 109 H 0.26 -0.00 -0.16 -0.55 8.29 7.83 1bw3A1 TYR 109 HA 0.31 0.01 0.25 -0.75 4.56 4.38 1bw3A1 TYR 109 HB2 0.02 -0.10 0.05 -0.04 3.06 2.99 1bw3A1 TYR 109 HB3 0.04 0.12 0.05 -0.04 2.98 3.14 1bw3A1 TYR 109 HD2 -0.04 -0.02 -0.17 -0.04 7.15 6.88 1bw3A1 TYR 109 HE2 -0.05 -0.00 -0.02 -0.04 6.85 6.73 1bw3A1 GLN 110 H 0.25 0.46 -0.32 -0.55 8.47 8.31 1bw3A1 GLN 110 HA 0.22 0.07 0.55 -0.75 4.36 4.45 1bw3A1 GLN 110 HB2 0.14 -0.04 0.01 -0.04 2.15 2.22 1bw3A1 GLN 110 HB3 0.12 0.02 -0.02 -0.04 2.02 2.10 1bw3A1 GLN 110 HG2 0.09 0.03 -0.07 -0.04 2.40 2.40 1bw3A1 GLN 110 HG3 0.11 -0.02 0.06 -0.04 2.39 2.50 1bw3A1 GLN 110 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.93 1bw3A1 GLN 110 HE22 0.06 0.00 -0.01 -0.04 7.69 7.70 1bw3A1 GLN 111 H 0.18 0.33 -0.13 -0.55 8.47 8.30 1bw3A1 GLN 111 HA 0.07 0.06 0.67 -0.75 4.36 4.40 1bw3A1 GLN 111 HB2 0.11 -0.02 0.15 -0.04 2.15 2.35 1bw3A1 GLN 111 HB3 0.19 0.04 0.27 -0.04 2.02 2.48 1bw3A1 GLN 111 HG2 -0.00 -0.08 -0.12 -0.04 2.40 2.15 1bw3A1 GLN 111 HG3 0.04 -0.01 0.07 -0.04 2.39 2.45 1bw3A1 GLN 111 HE21 0.17 0.07 0.00 -0.04 6.97 7.17 1bw3A1 GLN 111 HE22 0.16 -0.07 -0.01 -0.04 7.69 7.73 1bw3A1 GLY 112 H 0.24 0.69 0.09 -0.55 8.43 8.91 1bw3A1 GLY 112 HA2 0.01 -0.00 0.30 -0.51 4.01 3.81 1bw3A1 GLY 112 HA3 -0.07 0.16 0.78 -0.51 4.01 4.38 1bw3A1 HIS 113 H 0.14 0.17 -0.05 -0.55 8.41 8.12 1bw3A1 HIS 113 HA 0.06 0.22 1.01 -0.75 4.63 5.17 1bw3A1 HIS 113 HB2 0.04 0.06 -0.02 -0.04 3.26 3.29 1bw3A1 HIS 113 HB3 -0.01 -0.01 -0.12 -0.04 3.20 3.01 1bw3A1 HIS 113 HD2 0.01 0.01 -0.08 -0.04 6.97 6.87 1bw3A1 HIS 113 HE1 0.05 -0.01 -0.06 -0.04 7.75 7.68 1bw3A1 LEU 114 H 0.19 0.88 0.36 -0.55 8.37 9.26 1bw3A1 LEU 114 HA 0.07 0.14 0.71 -0.75 4.35 4.51 1bw3A1 LEU 114 HB2 0.36 -0.02 -0.30 -0.04 1.64 1.64 1bw3A1 LEU 114 HB3 0.35 -0.02 -0.12 -0.04 1.64 1.81 1bw3A1 LEU 114 HG 0.04 0.08 -0.13 -0.04 1.64 1.59 1bw3A1 LEU 114 HD13 0.03 -0.00 0.05 -0.04 0.93 0.96 1bw3A1 LEU 114 HD23 -0.15 -0.02 -0.14 -0.04 0.89 0.53 1bw3A1 ASN 115 H 0.01 0.16 0.11 -0.55 8.53 8.26 1bw3A1 ASN 115 HA 0.00 0.28 0.89 -0.75 4.76 5.17 1bw3A1 ASN 115 HB2 -0.05 0.03 -0.02 -0.04 2.88 2.80 1bw3A1 ASN 115 HB3 -0.01 -0.04 0.18 -0.04 2.79 2.88 1bw3A1 ASN 115 HD21 -0.03 0.04 -0.08 -0.04 7.03 6.92 1bw3A1 ASN 115 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.63 1bw3A1 VAL 116 H 0.06 0.57 0.29 -0.55 8.24 8.61 1bw3A1 VAL 116 HA 0.03 0.15 0.95 -0.75 4.13 4.51 1bw3A1 VAL 116 HB 0.09 0.12 0.12 -0.04 2.12 2.41 1bw3A1 VAL 116 HG13 0.10 -0.03 -0.28 -0.04 0.97 0.71 1bw3A1 VAL 116 HG23 0.15 0.01 -0.10 -0.04 0.95 0.96 1bw3A1 ASN 117 H 0.05 0.57 0.42 -0.55 8.53 9.02 1bw3A1 ASN 117 HA -0.10 0.17 0.98 -0.75 4.76 5.06 1bw3A1 ASN 117 HB2 -0.02 0.00 0.09 -0.04 2.88 2.91 1bw3A1 ASN 117 HB3 -0.09 0.10 0.20 -0.04 2.79 2.96 1bw3A1 ASN 117 HD21 -0.01 0.05 -0.02 -0.04 7.03 7.01 1bw3A1 ASN 117 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1bw3A1 TYR 118 H -0.49 0.78 0.45 -0.55 8.29 8.47 1bw3A1 TYR 118 HA -0.02 0.14 0.91 -0.75 4.56 4.83 1bw3A1 TYR 118 HB2 -0.10 0.09 0.04 -0.04 3.06 3.05 1bw3A1 TYR 118 HB3 -0.03 -0.07 -0.15 -0.04 2.98 2.68 1bw3A1 TYR 118 HD2 -0.12 0.00 -0.32 -0.04 7.15 6.68 1bw3A1 TYR 118 HE2 -0.03 0.05 -0.12 -0.04 6.85 6.72 1bw3A1 GLN 119 H 0.10 0.75 0.38 -0.55 8.47 9.15 1bw3A1 GLN 119 HA 0.09 0.21 0.95 -0.75 4.36 4.85 1bw3A1 GLN 119 HB2 0.04 -0.10 -0.07 -0.04 2.15 1.98 1bw3A1 GLN 119 HB3 0.07 0.06 -0.03 -0.04 2.02 2.08 1bw3A1 GLN 119 HG2 0.03 -0.03 0.17 -0.04 2.40 2.53 1bw3A1 GLN 119 HG3 0.04 -0.06 -0.02 -0.04 2.39 2.31 1bw3A1 GLN 119 HE21 0.16 0.24 -0.03 -0.04 6.97 7.30 1bw3A1 GLN 119 HE22 0.17 -0.07 0.05 -0.04 7.69 7.81 1bw3A1 PHE 120 H 0.33 0.41 0.28 -0.55 8.34 8.80 1bw3A1 PHE 120 HA 0.07 0.02 0.65 -0.75 4.62 4.61 1bw3A1 PHE 120 HB2 0.05 0.01 0.20 -0.04 3.15 3.37 1bw3A1 PHE 120 HB3 0.04 0.02 0.09 -0.04 3.06 3.17 1bw3A1 PHE 120 HD2 0.07 0.19 0.11 -0.04 7.28 7.60 1bw3A1 PHE 120 HE2 0.10 0.07 -0.02 -0.04 7.38 7.49 1bw3A1 PHE 120 HZ 0.09 -0.02 -0.08 -0.04 7.32 7.27 1bw3A1 VAL 121 H 0.14 0.78 0.46 -0.55 8.24 9.08 1bw3A1 VAL 121 HA 0.10 0.10 0.66 -0.75 4.13 4.24 1bw3A1 VAL 121 HB 0.07 -0.07 -0.17 -0.04 2.12 1.91 1bw3A1 VAL 121 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.82 1bw3A1 VAL 121 HG23 0.07 0.01 0.01 -0.04 0.95 1.00 1bw3A1 ASP 122 H 0.07 0.13 0.14 -0.55 8.40 8.18 1bw3A1 ASP 122 HA 0.04 0.11 0.71 -0.75 4.63 4.73 1bw3A1 ASP 122 HB2 0.05 0.03 0.08 -0.04 2.71 2.83 1bw3A1 ASP 122 HB3 0.05 -0.05 -0.01 -0.04 2.70 2.65 1bw3A1 CYS 123 H 0.03 0.10 0.14 -0.55 8.50 8.23 1bw3A1 CYS 123 HA -0.04 0.23 0.61 -0.75 4.58 4.63 1bw3A1 CYS 123 HB2 0.05 -0.10 0.08 -0.04 2.97 2.95 1bw3A1 CYS 123 HB3 -0.09 0.07 -0.12 -0.04 2.97 2.79 1bw3A1 ARG 124 H 0.09 -0.01 0.07 -0.55 8.46 8.05 1bw3A1 ARG 124 HA 0.09 -0.03 0.30 -0.75 4.34 3.95 1bw3A1 ARG 124 HB2 0.11 0.15 -0.35 -0.04 1.90 1.77 1bw3A1 ARG 124 HB3 0.09 0.04 0.15 -0.04 1.80 2.04 1bw3A1 ARG 124 HG2 0.06 -0.08 -0.06 -0.04 1.67 1.55 1bw3A1 ARG 124 HG3 0.06 0.04 -0.06 -0.04 1.67 1.66 1bw3A1 ARG 124 HD2 0.05 0.03 -0.00 -0.04 3.22 3.26 1bw3A1 ARG 124 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 1bw3A1 ASP 125 H 0.16 0.02 -0.09 -0.55 8.40 7.94 1bw3A1 ASP 125 HA 0.27 0.22 0.27 -0.75 4.63 4.64 1bw3A1 ASP 125 HB2 0.36 -0.01 -0.07 -0.04 2.71 2.96 1bw3A1 ASP 125 HB3 0.20 -0.00 0.04 -0.04 2.70 2.89