============================================================================= 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 8.977 -9.848 -2.257 -99.200 -91.000 HIS 11 0.900 1.976 -8.547 1.398 -99.200 -91.000 TYR 12 0.840 5.750 -14.752 -1.993 -99.200 -91.000 TYR 13 0.840 -2.516 -9.790 1.331 -99.200 -91.000 TRP 20 1.040 -8.524 -6.684 -9.233 -99.200 -91.000 TRP6 20 1.020 -6.191 -6.316 -9.231 -99.200 -91.000 TYR 30 0.840 -10.823 4.655 3.071 -99.200 -91.000 TRP 34 1.040 -18.161 4.107 -3.208 -99.200 -91.000 TRP6 34 1.020 -16.930 4.795 -1.355 -99.200 -91.000 TRP 42 1.040 -10.293 3.365 -15.155 -99.200 -91.000 TRP6 42 1.020 -10.276 3.686 -12.852 -99.200 -91.000 TYR 46 0.840 -2.740 3.968 -14.965 -99.200 -91.000 TRP 48 1.040 -5.487 -3.130 -7.131 -99.200 -91.000 TRP6 48 1.020 -7.760 -3.507 -6.842 -99.200 -91.000 PHE 51 1.000 -3.630 6.765 0.747 -99.200 -91.000 TRP 95 1.040 4.068 -10.880 -5.087 -99.200 -91.000 TRP6 95 1.020 3.969 -12.680 -6.554 -99.200 -91.000 PHE 99 1.000 9.393 -5.818 -4.207 -99.200 -91.000 TYR 109 0.840 14.434 -14.107 -0.340 -99.200 -91.000 HIS 113 0.900 12.295 -5.769 5.121 -99.200 -91.000 TYR 118 0.840 5.641 8.100 -1.946 -99.200 -91.000 PHE 120 1.000 0.350 11.840 -3.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bw3A9 GLU 1 HA -1.17 -0.11 0.26 -0.75 4.29 2.52 1bw3A9 GLU 1 HB2 -0.16 -0.01 0.05 -0.04 2.09 1.93 1bw3A9 GLU 1 HB3 -0.20 -0.04 0.05 -0.04 1.99 1.77 1bw3A9 GLU 1 HG2 -0.24 0.01 0.05 -0.04 2.34 2.12 1bw3A9 GLU 1 HG3 -0.21 -0.02 0.02 -0.04 2.34 2.10 1bw3A9 GLN 2 H -0.06 0.28 0.20 -0.55 8.47 8.34 1bw3A9 GLN 2 HA 0.03 0.12 1.06 -0.75 4.36 4.81 1bw3A9 GLN 2 HB2 -0.01 -0.00 0.02 -0.04 2.15 2.12 1bw3A9 GLN 2 HB3 -0.04 -0.03 0.11 -0.04 2.02 2.02 1bw3A9 GLN 2 HG2 -0.07 -0.05 -0.29 -0.04 2.40 1.94 1bw3A9 GLN 2 HG3 -0.07 0.07 0.06 -0.04 2.39 2.42 1bw3A9 GLN 2 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.92 1bw3A9 GLN 2 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 1bw3A9 ALA 3 H -0.31 0.79 0.43 -0.55 8.40 8.76 1bw3A9 ALA 3 HA -0.19 0.09 0.69 -0.75 4.34 4.18 1bw3A9 ALA 3 HB3 -0.77 0.02 -0.07 -0.04 1.41 0.55 1bw3A9 ASN 4 H -0.13 0.25 0.20 -0.55 8.53 8.29 1bw3A9 ASN 4 HA -0.09 0.03 0.90 -0.75 4.76 4.85 1bw3A9 ASN 4 HB2 -0.03 -0.04 0.10 -0.04 2.88 2.87 1bw3A9 ASN 4 HB3 -0.06 0.05 -0.09 -0.04 2.79 2.65 1bw3A9 ASN 4 HD21 -0.07 -0.08 0.02 -0.04 7.03 6.87 1bw3A9 ASN 4 HD22 -0.04 0.04 -0.02 -0.04 7.74 7.68 1bw3A9 ASP 5 H -0.01 0.07 0.02 -0.55 8.40 7.93 1bw3A9 ASP 5 HA 0.03 0.01 0.17 -0.75 4.63 4.09 1bw3A9 ASP 5 HB2 -0.00 0.00 -0.19 -0.04 2.71 2.48 1bw3A9 ASP 5 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 1bw3A9 VAL 6 H 0.06 0.58 0.01 -0.55 8.24 8.34 1bw3A9 VAL 6 HA 0.06 0.17 0.94 -0.75 4.13 4.54 1bw3A9 VAL 6 HB 0.21 -0.03 -0.08 -0.04 2.12 2.18 1bw3A9 VAL 6 HG13 0.17 0.01 -0.03 -0.04 0.97 1.08 1bw3A9 VAL 6 HG23 0.03 0.00 -0.28 -0.04 0.95 0.66 1bw3A9 ARG 7 H 0.05 0.13 0.13 -0.55 8.46 8.22 1bw3A9 ARG 7 HA 0.05 0.07 0.44 -0.75 4.34 4.15 1bw3A9 ARG 7 HB2 0.01 -0.04 0.14 -0.04 1.90 1.97 1bw3A9 ARG 7 HB3 -0.02 0.04 -0.05 -0.04 1.80 1.72 1bw3A9 ARG 7 HG2 0.03 0.03 -0.04 -0.04 1.67 1.64 1bw3A9 ARG 7 HG3 0.03 -0.01 0.05 -0.04 1.67 1.69 1bw3A9 ARG 7 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1bw3A9 ARG 7 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1bw3A9 ALA 8 H 0.08 0.54 0.35 -0.55 8.40 8.81 1bw3A9 ALA 8 HA 0.00 0.18 0.83 -0.75 4.34 4.60 1bw3A9 ALA 8 HB3 0.12 -0.02 -0.01 -0.04 1.41 1.46 1bw3A9 THR 9 H -0.08 0.29 0.15 -0.55 8.28 8.09 1bw3A9 THR 9 HA -0.02 0.14 0.93 -0.75 4.39 4.69 1bw3A9 THR 9 HB -0.07 0.06 0.01 -0.04 4.32 4.29 1bw3A9 THR 9 HG23 -0.18 0.01 -0.11 -0.04 1.22 0.90 1bw3A9 TYR 10 H -0.02 0.31 0.19 -0.55 8.29 8.22 1bw3A9 TYR 10 HA -0.47 0.12 0.97 -0.75 4.56 4.43 1bw3A9 TYR 10 HB2 -0.36 -0.03 0.06 -0.04 3.06 2.69 1bw3A9 TYR 10 HB3 -1.85 -0.04 -0.16 -0.04 2.98 0.88 1bw3A9 TYR 10 HD2 0.20 0.05 0.05 -0.04 7.15 7.41 1bw3A9 TYR 10 HE2 0.44 0.03 -0.01 -0.04 6.85 7.27 1bw3A9 HIS 11 H -0.62 0.13 0.18 -0.55 8.41 7.56 1bw3A9 HIS 11 HA -0.90 0.23 0.86 -0.75 4.63 4.06 1bw3A9 HIS 11 HB2 -0.21 -0.03 0.06 -0.04 3.26 3.04 1bw3A9 HIS 11 HB3 -0.28 0.08 -0.11 -0.04 3.20 2.85 1bw3A9 HIS 11 HD2 -0.04 -0.07 -0.19 -0.04 6.97 6.63 1bw3A9 HIS 11 HE1 -0.29 0.02 -0.02 -0.04 7.75 7.41 1bw3A9 TYR 12 H -0.41 0.17 0.09 -0.55 8.29 7.58 1bw3A9 TYR 12 HA -0.82 0.12 0.81 -0.75 4.56 3.91 1bw3A9 TYR 12 HB2 -0.26 0.00 0.23 -0.04 3.06 2.99 1bw3A9 TYR 12 HB3 -0.55 0.04 0.12 -0.04 2.98 2.55 1bw3A9 TYR 12 HD2 -1.12 0.02 -0.05 -0.04 7.15 5.96 1bw3A9 TYR 12 HE2 0.09 0.01 -0.04 -0.04 6.85 6.87 1bw3A9 TYR 13 H 0.36 0.30 -0.02 -0.55 8.29 8.38 1bw3A9 TYR 13 HA -0.01 0.12 0.52 -0.75 4.56 4.43 1bw3A9 TYR 13 HB2 0.28 0.38 0.22 -0.04 3.06 3.90 1bw3A9 TYR 13 HB3 0.19 -0.16 0.19 -0.04 2.98 3.17 1bw3A9 TYR 13 HD2 -0.10 -0.06 -0.03 -0.04 7.15 6.92 1bw3A9 TYR 13 HE2 -0.20 -0.01 -0.01 -0.04 6.85 6.60 1bw3A9 ARG 14 H 0.04 0.14 0.08 -0.55 8.46 8.18 1bw3A9 ARG 14 HA 0.08 0.21 0.77 -0.75 4.34 4.64 1bw3A9 ARG 14 HB2 -0.04 -0.00 0.16 -0.04 1.90 1.98 1bw3A9 ARG 14 HB3 -0.00 -0.04 0.16 -0.04 1.80 1.88 1bw3A9 ARG 14 HG2 -0.02 0.06 -0.08 -0.04 1.67 1.59 1bw3A9 ARG 14 HG3 -0.07 0.01 -0.29 -0.04 1.67 1.27 1bw3A9 ARG 14 HD2 -0.09 -0.02 -0.00 -0.04 3.22 3.07 1bw3A9 ARG 14 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.12 1bw3A9 PRO 15 HA 0.38 0.08 0.15 -0.51 4.44 4.54 1bw3A9 PRO 15 HB2 0.36 0.08 0.14 -0.04 2.28 2.82 1bw3A9 PRO 15 HB3 0.56 0.06 0.09 -0.04 2.02 2.69 1bw3A9 PRO 15 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 1bw3A9 PRO 15 HG3 0.32 -0.09 0.01 -0.04 2.03 2.23 1bw3A9 PRO 15 HD2 0.22 0.32 -0.19 -0.04 3.68 3.99 1bw3A9 PRO 15 HD3 0.38 0.13 -0.29 -0.04 3.65 3.82 1bw3A9 ALA 16 H -0.48 0.19 0.10 -0.55 8.40 7.66 1bw3A9 ALA 16 HA -1.17 0.09 0.34 -0.75 4.34 2.85 1bw3A9 ALA 16 HB3 -1.03 0.06 0.04 -0.04 1.41 0.45 1bw3A9 GLN 17 H -0.13 -0.03 -0.99 -0.55 8.47 6.78 1bw3A9 GLN 17 HA -0.08 0.05 0.27 -0.75 4.36 3.86 1bw3A9 GLN 17 HB2 -0.01 -0.09 -0.10 -0.04 2.15 1.90 1bw3A9 GLN 17 HB3 -0.01 0.27 0.06 -0.04 2.02 2.30 1bw3A9 GLN 17 HG2 -0.01 0.01 -0.05 -0.04 2.40 2.30 1bw3A9 GLN 17 HG3 -0.02 0.02 -0.18 -0.04 2.39 2.17 1bw3A9 GLN 17 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1bw3A9 GLN 17 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 1bw3A9 ASN 18 H -0.01 0.27 -0.17 -0.55 8.53 8.08 1bw3A9 ASN 18 HA -0.01 0.20 0.73 -0.75 4.76 4.94 1bw3A9 ASN 18 HB2 0.01 -0.02 -0.01 -0.04 2.88 2.82 1bw3A9 ASN 18 HB3 0.05 -0.04 -0.04 -0.04 2.79 2.73 1bw3A9 ASN 18 HD21 0.05 0.03 0.12 -0.04 7.03 7.19 1bw3A9 ASN 18 HD22 0.03 -0.00 0.03 -0.04 7.74 7.76 1bw3A9 ASN 19 H -0.08 0.43 -0.70 -0.55 8.53 7.63 1bw3A9 ASN 19 HA -0.16 0.06 0.30 -0.75 4.76 4.21 1bw3A9 ASN 19 HB2 0.02 -0.05 -0.19 -0.04 2.88 2.62 1bw3A9 ASN 19 HB3 0.10 0.15 0.35 -0.04 2.79 3.34 1bw3A9 ASN 19 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1bw3A9 ASN 19 HD22 0.07 -0.05 0.01 -0.04 7.74 7.72 1bw3A9 TRP 20 H -0.12 0.02 -0.08 -0.55 7.97 7.23 1bw3A9 TRP 20 HA 0.20 -0.26 -0.32 -0.75 4.62 3.49 1bw3A9 TRP 20 HB2 0.25 0.27 0.38 -0.04 3.23 4.09 1bw3A9 TRP 20 HB3 0.71 -0.10 -0.10 -0.04 3.23 3.70 1bw3A9 TRP 20 HD1 -0.13 0.28 -0.28 -0.04 7.22 7.05 1bw3A9 TRP 20 HE1 -0.35 0.04 -0.11 -0.04 10.20 9.74 1bw3A9 TRP 20 HE3 0.36 -0.10 -0.12 -0.04 7.59 7.70 1bw3A9 TRP 20 HZ2 -0.46 0.06 -0.07 -0.04 7.44 6.93 1bw3A9 TRP 20 HZ3 0.01 -0.16 0.01 -0.04 7.13 6.95 1bw3A9 TRP 20 HH2 -0.36 0.06 -0.01 -0.04 7.19 6.84 1bw3A9 ASP 21 H 0.35 0.20 0.06 -0.55 8.40 8.47 1bw3A9 ASP 21 HA 0.16 0.07 0.27 -0.75 4.63 4.38 1bw3A9 ASP 21 HB2 0.15 0.24 0.16 -0.04 2.71 3.23 1bw3A9 ASP 21 HB3 0.20 -0.04 0.09 -0.04 2.70 2.91 1bw3A9 LEU 22 H 0.29 0.82 0.11 -0.55 8.37 9.04 1bw3A9 LEU 22 HA 0.12 0.07 0.60 -0.75 4.35 4.38 1bw3A9 LEU 22 HB2 0.16 0.06 0.14 -0.04 1.64 1.96 1bw3A9 LEU 22 HB3 0.06 -0.10 0.00 -0.04 1.64 1.55 1bw3A9 LEU 22 HG 0.58 0.21 -0.11 -0.04 1.64 2.28 1bw3A9 LEU 22 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1bw3A9 LEU 22 HD23 0.03 -0.04 -0.36 -0.04 0.89 0.48 1bw3A9 GLY 23 H 0.11 0.21 0.13 -0.55 8.43 8.34 1bw3A9 GLY 23 HA2 0.01 0.07 0.37 -0.51 4.01 3.95 1bw3A9 GLY 23 HA3 0.04 0.08 0.28 -0.51 4.01 3.90 1bw3A9 ALA 24 H 0.07 -0.02 -0.45 -0.55 8.40 7.45 1bw3A9 ALA 24 HA 0.02 0.07 0.27 -0.75 4.34 3.95 1bw3A9 ALA 24 HB3 0.05 0.04 -0.06 -0.04 1.41 1.40 1bw3A9 PRO 25 HA -0.01 0.14 0.29 -0.51 4.44 4.36 1bw3A9 PRO 25 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 1bw3A9 PRO 25 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1bw3A9 PRO 25 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 1bw3A9 PRO 25 HG3 -0.01 0.06 0.09 -0.04 2.03 2.14 1bw3A9 PRO 25 HD2 0.00 0.02 0.17 -0.04 3.68 3.84 1bw3A9 PRO 25 HD3 0.00 0.21 0.18 -0.04 3.65 4.00 1bw3A9 ALA 26 H -0.01 0.05 -0.12 -0.55 8.40 7.78 1bw3A9 ALA 26 HA -0.01 0.03 0.32 -0.75 4.34 3.92 1bw3A9 ALA 26 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 1bw3A9 VAL 27 H 0.02 0.47 -0.54 -0.55 8.24 7.63 1bw3A9 VAL 27 HA 0.06 0.05 0.74 -0.75 4.13 4.24 1bw3A9 VAL 27 HB 0.07 0.10 0.15 -0.04 2.12 2.39 1bw3A9 VAL 27 HG13 0.14 -0.05 -0.11 -0.04 0.97 0.91 1bw3A9 VAL 27 HG23 0.06 -0.03 -0.04 -0.04 0.95 0.90 1bw3A9 SER 28 H 0.03 0.33 -0.02 -0.55 8.46 8.25 1bw3A9 SER 28 HA -0.00 0.25 0.37 -0.75 4.49 4.35 1bw3A9 SER 28 HB2 -0.04 -0.09 0.03 -0.04 3.95 3.81 1bw3A9 SER 28 HB3 -0.01 0.16 0.01 -0.04 3.93 4.04 1bw3A9 ALA 29 H -0.00 0.14 0.01 -0.55 8.40 8.00 1bw3A9 ALA 29 HA 0.01 0.19 0.64 -0.75 4.34 4.42 1bw3A9 ALA 29 HB3 -0.07 -0.02 -0.04 -0.04 1.41 1.25 1bw3A9 TYR 30 H 0.15 0.11 0.18 -0.55 8.29 8.18 1bw3A9 TYR 30 HA -0.03 0.12 0.37 -0.75 4.56 4.27 1bw3A9 TYR 30 HB2 -0.03 -0.15 0.29 -0.04 3.06 3.13 1bw3A9 TYR 30 HB3 0.07 0.17 0.13 -0.04 2.98 3.31 1bw3A9 TYR 30 HD2 0.08 0.02 0.02 -0.04 7.15 7.23 1bw3A9 TYR 30 HE2 0.07 -0.02 0.01 -0.04 6.85 6.87 1bw3A9 CYS 31 H 0.14 0.13 -0.12 -0.55 8.50 8.11 1bw3A9 CYS 31 HA 0.34 0.17 0.64 -0.75 4.58 4.97 1bw3A9 CYS 31 HB2 0.13 0.03 0.03 -0.04 2.97 3.13 1bw3A9 CYS 31 HB3 0.31 -0.04 0.23 -0.04 2.97 3.43 1bw3A9 ALA 32 H -0.08 0.64 -0.54 -0.55 8.40 7.87 1bw3A9 ALA 32 HA 0.01 -0.03 0.32 -0.75 4.34 3.88 1bw3A9 ALA 32 HB3 -0.05 0.00 -0.04 -0.04 1.41 1.27 1bw3A9 THR 33 H -0.46 0.15 -0.70 -0.55 8.28 6.72 1bw3A9 THR 33 HA -0.35 0.13 0.53 -0.75 4.39 3.95 1bw3A9 THR 33 HB -1.94 0.02 0.03 -0.04 4.32 2.39 1bw3A9 THR 33 HG23 -0.57 0.00 0.02 -0.04 1.22 0.63 1bw3A9 TRP 34 H -0.20 0.27 -0.12 -0.55 7.97 7.38 1bw3A9 TRP 34 HA 0.01 0.19 0.85 -0.75 4.62 4.92 1bw3A9 TRP 34 HB2 0.04 -0.03 0.20 -0.04 3.23 3.39 1bw3A9 TRP 34 HB3 0.02 0.03 0.06 -0.04 3.23 3.30 1bw3A9 TRP 34 HD1 0.00 0.07 0.01 -0.04 7.22 7.26 1bw3A9 TRP 34 HE1 -0.01 0.01 -0.05 -0.04 10.20 10.11 1bw3A9 TRP 34 HE3 0.04 -0.04 0.08 -0.04 7.59 7.63 1bw3A9 TRP 34 HZ2 -0.03 0.00 -0.01 -0.04 7.44 7.36 1bw3A9 TRP 34 HZ3 -0.01 -0.03 -0.03 -0.04 7.13 7.02 1bw3A9 TRP 34 HH2 -0.07 -0.02 0.01 -0.04 7.19 7.07 1bw3A9 ASP 35 H 0.21 0.66 0.32 -0.55 8.40 9.04 1bw3A9 ASP 35 HA 0.18 0.10 0.60 -0.75 4.63 4.75 1bw3A9 ASP 35 HB2 0.19 -0.06 -0.01 -0.04 2.71 2.79 1bw3A9 ASP 35 HB3 0.30 0.10 0.03 -0.04 2.70 3.09 1bw3A9 ALA 36 H 0.10 0.12 -0.12 -0.55 8.40 7.95 1bw3A9 ALA 36 HA 0.17 0.06 0.37 -0.75 4.34 4.18 1bw3A9 ALA 36 HB3 0.06 -0.01 0.09 -0.04 1.41 1.51 1bw3A9 SER 37 H 0.09 -0.03 -1.01 -0.55 8.46 6.97 1bw3A9 SER 37 HA 0.06 0.02 0.41 -0.75 4.49 4.24 1bw3A9 SER 37 HB2 0.05 -0.07 0.01 -0.04 3.95 3.89 1bw3A9 SER 37 HB3 0.07 -0.03 -0.04 -0.04 3.93 3.89 1bw3A9 LYS 38 H 0.10 0.16 -0.01 -0.55 8.42 8.11 1bw3A9 LYS 38 HA 0.01 -0.04 0.43 -0.75 4.32 3.97 1bw3A9 LYS 38 HB2 0.18 0.13 0.18 -0.04 1.87 2.33 1bw3A9 LYS 38 HB3 0.13 -0.12 0.05 -0.04 1.79 1.80 1bw3A9 LYS 38 HG2 0.02 0.04 0.18 -0.04 1.46 1.65 1bw3A9 LYS 38 HG3 0.01 -0.02 0.09 -0.04 1.46 1.51 1bw3A9 LYS 38 HD2 -0.56 -0.05 0.04 -0.04 1.69 1.08 1bw3A9 LYS 38 HD3 -0.19 -0.00 0.05 -0.04 1.68 1.49 1bw3A9 LYS 38 HE2 -0.43 0.03 0.02 -0.04 2.99 2.57 1bw3A9 LYS 38 HE3 -0.52 -0.04 0.02 -0.04 2.99 2.40 1bw3A9 PRO 39 HA 0.08 0.16 0.40 -0.51 4.44 4.57 1bw3A9 PRO 39 HB2 0.09 -0.20 0.14 -0.04 2.28 2.27 1bw3A9 PRO 39 HB3 0.06 0.10 0.18 -0.04 2.02 2.31 1bw3A9 PRO 39 HG2 0.12 -0.11 0.03 -0.04 2.03 2.02 1bw3A9 PRO 39 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 1bw3A9 PRO 39 HD2 -0.01 0.06 0.25 -0.04 3.68 3.94 1bw3A9 PRO 39 HD3 0.02 0.20 0.21 -0.04 3.65 4.04 1bw3A9 LEU 40 H 0.09 0.08 0.15 -0.55 8.37 8.14 1bw3A9 LEU 40 HA 0.17 0.25 0.63 -0.75 4.35 4.65 1bw3A9 LEU 40 HB2 0.07 -0.04 0.19 -0.04 1.64 1.82 1bw3A9 LEU 40 HB3 0.07 0.02 0.01 -0.04 1.64 1.69 1bw3A9 LEU 40 HG 0.12 0.12 -0.04 -0.04 1.64 1.80 1bw3A9 LEU 40 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1bw3A9 LEU 40 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1bw3A9 SER 41 H 0.08 0.05 0.05 -0.55 8.46 8.10 1bw3A9 SER 41 HA 0.03 0.10 0.30 -0.75 4.49 4.16 1bw3A9 SER 41 HB2 0.05 0.05 0.11 -0.04 3.95 4.12 1bw3A9 SER 41 HB3 0.10 -0.07 0.14 -0.04 3.93 4.06 1bw3A9 TRP 42 H 0.25 0.07 -0.12 -0.55 7.97 7.63 1bw3A9 TRP 42 HA -0.03 0.03 0.32 -0.75 4.62 4.18 1bw3A9 TRP 42 HB2 0.01 -0.04 0.08 -0.04 3.23 3.25 1bw3A9 TRP 42 HB3 0.02 0.06 -0.02 -0.04 3.23 3.24 1bw3A9 TRP 42 HD1 0.04 -0.04 0.01 -0.04 7.22 7.18 1bw3A9 TRP 42 HE1 0.07 -0.04 -0.02 -0.04 10.20 10.17 1bw3A9 TRP 42 HE3 0.04 0.03 -0.35 -0.04 7.59 7.27 1bw3A9 TRP 42 HZ2 0.07 -0.03 -0.03 -0.04 7.44 7.42 1bw3A9 TRP 42 HZ3 0.09 0.03 0.02 -0.04 7.13 7.23 1bw3A9 TRP 42 HH2 0.08 0.10 0.01 -0.04 7.19 7.34 1bw3A9 ARG 43 H 0.29 0.06 -0.56 -0.55 8.46 7.70 1bw3A9 ARG 43 HA 0.12 0.14 0.35 -0.75 4.34 4.21 1bw3A9 ARG 43 HB2 0.17 0.06 0.01 -0.04 1.90 2.10 1bw3A9 ARG 43 HB3 0.04 0.08 0.12 -0.04 1.80 1.99 1bw3A9 ARG 43 HG2 -1.22 -0.12 -0.23 -0.04 1.67 0.07 1bw3A9 ARG 43 HG3 -0.41 -0.03 -0.04 -0.04 1.67 1.15 1bw3A9 ARG 43 HD2 -0.34 -0.12 -0.09 -0.04 3.22 2.64 1bw3A9 ARG 43 HD3 0.16 -0.08 -0.10 -0.04 3.22 3.16 1bw3A9 SER 44 H -0.03 0.71 -0.06 -0.55 8.46 8.54 1bw3A9 SER 44 HA -0.20 -0.04 0.48 -0.75 4.49 3.98 1bw3A9 SER 44 HB2 0.09 -0.08 0.03 -0.04 3.95 3.95 1bw3A9 SER 44 HB3 0.27 -0.09 0.03 -0.04 3.93 4.11 1bw3A9 LYS 45 H -0.23 0.35 -0.44 -0.55 8.42 7.55 1bw3A9 LYS 45 HA -0.49 -0.03 0.44 -0.75 4.32 3.50 1bw3A9 LYS 45 HB2 -0.27 -0.03 -0.07 -0.04 1.87 1.45 1bw3A9 LYS 45 HB3 -0.56 0.14 0.23 -0.04 1.79 1.56 1bw3A9 LYS 45 HG2 -1.26 0.02 -0.19 -0.04 1.46 -0.01 1bw3A9 LYS 45 HG3 -0.45 -0.04 -0.04 -0.04 1.46 0.89 1bw3A9 LYS 45 HD2 -0.10 -0.03 -0.07 -0.04 1.69 1.45 1bw3A9 LYS 45 HD3 -0.15 -0.09 -0.10 -0.04 1.68 1.31 1bw3A9 LYS 45 HE2 0.08 -0.02 -0.12 -0.04 2.99 2.90 1bw3A9 LYS 45 HE3 0.04 -0.08 -0.05 -0.04 2.99 2.86 1bw3A9 TYR 46 H -0.74 0.78 0.16 -0.55 8.29 7.94 1bw3A9 TYR 46 HA -0.21 0.06 0.44 -0.75 4.56 4.10 1bw3A9 TYR 46 HB2 -0.52 -0.03 -0.15 -0.04 3.06 2.32 1bw3A9 TYR 46 HB3 -0.23 -0.13 0.06 -0.04 2.98 2.64 1bw3A9 TYR 46 HD2 -0.20 -0.04 -0.11 -0.04 7.15 6.75 1bw3A9 TYR 46 HE2 -0.08 -0.01 -0.08 -0.04 6.85 6.64 1bw3A9 GLY 47 H -0.00 -0.03 0.16 -0.55 8.43 8.01 1bw3A9 GLY 47 HA2 0.06 0.24 0.16 -0.51 4.01 3.95 1bw3A9 GLY 47 HA3 0.07 0.16 0.54 -0.51 4.01 4.27 1bw3A9 TRP 48 H 0.06 -0.25 -0.42 -0.55 7.97 6.82 1bw3A9 TRP 48 HA -0.13 0.05 0.37 -0.75 4.62 4.17 1bw3A9 TRP 48 HB2 -0.34 0.44 -0.50 -0.04 3.23 2.80 1bw3A9 TRP 48 HB3 -0.22 -0.07 -0.04 -0.04 3.23 2.87 1bw3A9 TRP 48 HD1 -0.07 -0.10 0.14 -0.04 7.22 7.14 1bw3A9 TRP 48 HE1 0.25 -0.21 -0.05 -0.04 10.20 10.15 1bw3A9 TRP 48 HE3 -0.39 0.38 0.05 -0.04 7.59 7.59 1bw3A9 TRP 48 HZ2 0.42 -0.16 -0.19 -0.04 7.44 7.47 1bw3A9 TRP 48 HZ3 -0.28 0.05 -0.11 -0.04 7.13 6.75 1bw3A9 TRP 48 HH2 0.02 0.02 -0.13 -0.04 7.19 7.07 1bw3A9 THR 49 H -0.15 0.09 0.17 -0.55 8.28 7.84 1bw3A9 THR 49 HA -0.15 -0.11 0.66 -0.75 4.39 4.04 1bw3A9 THR 49 HB -0.04 0.34 0.24 -0.04 4.32 4.83 1bw3A9 THR 49 HG23 0.04 -0.05 -0.05 -0.04 1.22 1.12 1bw3A9 ALA 50 H -0.10 0.04 -0.20 -0.55 8.40 7.60 1bw3A9 ALA 50 HA -0.15 0.15 0.40 -0.75 4.34 3.99 1bw3A9 ALA 50 HB3 -0.13 0.06 -0.31 -0.04 1.41 0.98 1bw3A9 PHE 51 H -0.10 0.83 0.21 -0.55 8.34 8.73 1bw3A9 PHE 51 HA -0.14 0.08 0.68 -0.75 4.62 4.48 1bw3A9 PHE 51 HB2 -0.17 -0.04 0.01 -0.04 3.15 2.90 1bw3A9 PHE 51 HB3 -0.19 0.02 -0.03 -0.04 3.06 2.82 1bw3A9 PHE 51 HD2 -0.09 -0.05 -0.21 -0.04 7.28 6.89 1bw3A9 PHE 51 HE2 -0.08 -0.02 -0.15 -0.04 7.38 7.08 1bw3A9 PHE 51 HZ -0.12 -0.15 -0.31 -0.04 7.32 6.70 1bw3A9 CYS 52 H 0.03 0.13 0.14 -0.55 8.50 8.26 1bw3A9 CYS 52 HA -0.15 0.10 0.80 -0.75 4.58 4.57 1bw3A9 CYS 52 HB2 0.03 0.00 0.10 -0.04 2.97 3.06 1bw3A9 CYS 52 HB3 -0.01 0.11 -0.01 -0.04 2.97 3.02 1bw3A9 GLY 53 H 0.17 -0.08 0.08 -0.55 8.43 8.06 1bw3A9 GLY 53 HA2 0.32 0.14 0.17 -0.51 4.01 4.14 1bw3A9 GLY 53 HA3 0.27 0.20 0.57 -0.51 4.01 4.54 1bw3A9 PRO 54 HA 0.08 0.09 0.03 -0.51 4.44 4.13 1bw3A9 PRO 54 HB2 0.10 0.11 -0.01 -0.04 2.28 2.43 1bw3A9 PRO 54 HB3 0.09 0.02 0.06 -0.04 2.02 2.15 1bw3A9 PRO 54 HG2 0.32 0.06 -0.01 -0.04 2.03 2.36 1bw3A9 PRO 54 HG3 0.23 0.06 0.02 -0.04 2.03 2.30 1bw3A9 PRO 54 HD2 0.22 0.06 0.09 -0.04 3.68 4.02 1bw3A9 PRO 54 HD3 0.13 0.06 0.11 -0.04 3.65 3.90 1bw3A9 ALA 55 H 0.22 0.01 -0.38 -0.55 8.40 7.70 1bw3A9 ALA 55 HA 0.04 0.17 0.71 -0.75 4.34 4.51 1bw3A9 ALA 55 HB3 0.03 0.00 0.04 -0.04 1.41 1.43 1bw3A9 GLY 56 H 0.13 0.57 -0.28 -0.55 8.43 8.30 1bw3A9 GLY 56 HA2 -0.16 0.20 0.40 -0.51 4.01 3.95 1bw3A9 GLY 56 HA3 0.21 -0.05 0.25 -0.51 4.01 3.92 1bw3A9 PRO 57 HA 0.17 0.08 0.57 -0.51 4.44 4.75 1bw3A9 PRO 57 HB2 0.05 -0.03 0.08 -0.04 2.28 2.34 1bw3A9 PRO 57 HB3 0.08 0.06 0.04 -0.04 2.02 2.16 1bw3A9 PRO 57 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 1bw3A9 PRO 57 HG3 0.02 0.06 0.05 -0.04 2.03 2.11 1bw3A9 PRO 57 HD2 -0.08 0.13 0.07 -0.04 3.68 3.76 1bw3A9 PRO 57 HD3 -0.02 0.14 0.04 -0.04 3.65 3.78 1bw3A9 ARG 58 H -0.08 0.31 0.01 -0.55 8.46 8.15 1bw3A9 ARG 58 HA 0.01 0.04 0.57 -0.75 4.34 4.20 1bw3A9 ARG 58 HB2 0.07 0.02 -0.48 -0.04 1.90 1.48 1bw3A9 ARG 58 HB3 -0.08 -0.01 0.05 -0.04 1.80 1.72 1bw3A9 ARG 58 HG2 0.01 0.02 -0.31 -0.04 1.67 1.35 1bw3A9 ARG 58 HG3 0.01 0.01 -0.06 -0.04 1.67 1.59 1bw3A9 ARG 58 HD2 0.07 0.01 -0.10 -0.04 3.22 3.16 1bw3A9 ARG 58 HD3 0.18 -0.03 -0.02 -0.04 3.22 3.31 1bw3A9 GLY 59 H 0.07 0.12 -0.11 -0.55 8.43 7.97 1bw3A9 GLY 59 HA2 0.22 0.26 0.72 -0.51 4.01 4.70 1bw3A9 GLY 59 HA3 0.12 -0.00 0.32 -0.51 4.01 3.94 1bw3A9 GLN 60 H 0.17 0.16 0.09 -0.55 8.47 8.33 1bw3A9 GLN 60 HA 0.13 0.08 0.37 -0.75 4.36 4.19 1bw3A9 GLN 60 HB2 0.04 -0.06 0.11 -0.04 2.15 2.20 1bw3A9 GLN 60 HB3 -0.02 0.08 0.04 -0.04 2.02 2.08 1bw3A9 GLN 60 HG2 0.16 0.04 0.09 -0.04 2.40 2.65 1bw3A9 GLN 60 HG3 0.17 -0.05 0.13 -0.04 2.39 2.60 1bw3A9 GLN 60 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1bw3A9 GLN 60 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1bw3A9 ALA 61 H 0.03 0.05 -0.28 -0.55 8.40 7.66 1bw3A9 ALA 61 HA 0.00 0.14 0.47 -0.75 4.34 4.20 1bw3A9 ALA 61 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1bw3A9 ALA 62 H 0.04 0.40 -0.75 -0.55 8.40 7.55 1bw3A9 ALA 62 HA -0.00 0.11 0.69 -0.75 4.34 4.38 1bw3A9 ALA 62 HB3 -0.09 -0.04 -0.21 -0.04 1.41 1.03 1bw3A9 CYS 63 H 0.08 0.24 0.10 -0.55 8.50 8.37 1bw3A9 CYS 63 HA 0.12 0.22 0.48 -0.75 4.58 4.65 1bw3A9 CYS 63 HB2 0.17 0.01 0.19 -0.04 2.97 3.30 1bw3A9 CYS 63 HB3 0.11 0.04 0.18 -0.04 2.97 3.26 1bw3A9 GLY 64 H 0.08 0.29 -1.01 -0.55 8.43 7.25 1bw3A9 GLY 64 HA2 0.35 0.13 0.60 -0.51 4.01 4.57 1bw3A9 GLY 64 HA3 0.15 -0.04 0.24 -0.51 4.01 3.86 1bw3A9 LYS 65 H 0.04 0.55 0.32 -0.55 8.42 8.78 1bw3A9 LYS 65 HA -0.02 0.06 1.00 -0.75 4.32 4.60 1bw3A9 LYS 65 HB2 -0.04 0.07 0.20 -0.04 1.87 2.05 1bw3A9 LYS 65 HB3 -0.05 0.14 0.24 -0.04 1.79 2.08 1bw3A9 LYS 65 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.38 1bw3A9 LYS 65 HG3 0.02 -0.04 -0.15 -0.04 1.46 1.25 1bw3A9 LYS 65 HD2 0.06 0.03 0.04 -0.04 1.69 1.77 1bw3A9 LYS 65 HD3 0.04 0.03 -0.00 -0.04 1.68 1.71 1bw3A9 LYS 65 HE2 0.03 0.05 -0.01 -0.04 2.99 3.01 1bw3A9 LYS 65 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1bw3A9 CYS 66 H -0.11 0.48 0.37 -0.55 8.50 8.69 1bw3A9 CYS 66 HA -0.13 0.07 0.97 -0.75 4.58 4.74 1bw3A9 CYS 66 HB2 -0.26 -0.01 -0.35 -0.04 2.97 2.31 1bw3A9 CYS 66 HB3 -0.27 0.06 -0.07 -0.04 2.97 2.65 1bw3A9 LEU 67 H -0.12 0.58 0.21 -0.55 8.37 8.48 1bw3A9 LEU 67 HA -0.18 0.14 0.97 -0.75 4.35 4.53 1bw3A9 LEU 67 HB2 -0.26 -0.08 -0.21 -0.04 1.64 1.05 1bw3A9 LEU 67 HB3 -0.20 -0.04 -0.14 -0.04 1.64 1.22 1bw3A9 LEU 67 HG -0.74 0.06 -0.05 -0.04 1.64 0.87 1bw3A9 LEU 67 HD13 -0.60 -0.02 -0.15 -0.04 0.93 0.11 1bw3A9 LEU 67 HD23 -0.18 0.06 -0.28 -0.04 0.89 0.46 1bw3A9 ARG 68 H -0.00 0.84 0.29 -0.55 8.46 9.04 1bw3A9 ARG 68 HA -0.01 0.18 1.04 -0.75 4.34 4.79 1bw3A9 ARG 68 HB2 -0.01 -0.01 0.02 -0.04 1.90 1.86 1bw3A9 ARG 68 HB3 0.03 0.03 0.19 -0.04 1.80 2.01 1bw3A9 ARG 68 HG2 0.02 -0.05 -0.27 -0.04 1.67 1.33 1bw3A9 ARG 68 HG3 0.00 0.07 -0.02 -0.04 1.67 1.68 1bw3A9 ARG 68 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.14 1bw3A9 ARG 68 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1bw3A9 VAL 69 H 0.01 0.74 0.42 -0.55 8.24 8.86 1bw3A9 VAL 69 HA 0.09 0.25 0.99 -0.75 4.13 4.71 1bw3A9 VAL 69 HB 0.02 -0.01 0.06 -0.04 2.12 2.15 1bw3A9 VAL 69 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.78 1bw3A9 VAL 69 HG23 0.01 -0.01 -0.28 -0.04 0.95 0.63 1bw3A9 THR 70 H 0.05 0.69 0.38 -0.55 8.28 8.86 1bw3A9 THR 70 HA 0.01 0.20 1.01 -0.75 4.39 4.85 1bw3A9 THR 70 HB 0.02 -0.01 0.04 -0.04 4.32 4.32 1bw3A9 THR 70 HG23 0.00 0.01 -0.19 -0.04 1.22 1.00 1bw3A9 ASN 71 H -0.01 0.91 0.24 -0.55 8.53 9.14 1bw3A9 ASN 71 HA 0.01 0.13 0.93 -0.75 4.76 5.07 1bw3A9 ASN 71 HB2 -0.02 0.03 -0.10 -0.04 2.88 2.75 1bw3A9 ASN 71 HB3 -0.03 -0.02 0.13 -0.04 2.79 2.83 1bw3A9 ASN 71 HD21 -0.05 -0.07 -0.01 -0.04 7.03 6.86 1bw3A9 ASN 71 HD22 -0.03 0.04 -0.08 -0.04 7.74 7.62 1bw3A9 PRO 72 HA -0.00 0.11 0.12 -0.51 4.44 4.16 1bw3A9 PRO 72 HB2 0.00 0.02 0.16 -0.04 2.28 2.43 1bw3A9 PRO 72 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1bw3A9 PRO 72 HG2 0.01 0.05 0.16 -0.04 2.03 2.22 1bw3A9 PRO 72 HG3 0.01 0.06 0.12 -0.04 2.03 2.17 1bw3A9 PRO 72 HD2 0.01 0.15 0.25 -0.04 3.68 4.05 1bw3A9 PRO 72 HD3 0.01 0.19 0.28 -0.04 3.65 4.09 1bw3A9 ALA 73 H -0.00 0.12 0.11 -0.55 8.40 8.08 1bw3A9 ALA 73 HA -0.00 0.06 0.38 -0.75 4.34 4.02 1bw3A9 ALA 73 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 1bw3A9 THR 74 H -0.02 0.09 -0.27 -0.55 8.28 7.53 1bw3A9 THR 74 HA -0.02 0.15 0.77 -0.75 4.39 4.54 1bw3A9 THR 74 HB -0.04 0.03 0.08 -0.04 4.32 4.35 1bw3A9 THR 74 HG23 -0.04 -0.06 -0.01 -0.04 1.22 1.08 1bw3A9 GLY 75 H -0.01 0.57 0.12 -0.55 8.43 8.56 1bw3A9 GLY 75 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.73 1bw3A9 GLY 75 HA3 -0.01 0.04 0.46 -0.51 4.01 3.99 1bw3A9 ALA 76 H -0.02 -0.07 -0.45 -0.55 8.40 7.31 1bw3A9 ALA 76 HA -0.02 0.18 0.58 -0.75 4.34 4.33 1bw3A9 ALA 76 HB3 -0.04 0.03 -0.10 -0.04 1.41 1.26 1bw3A9 GLN 77 H -0.02 0.28 0.24 -0.55 8.47 8.42 1bw3A9 GLN 77 HA -0.01 0.07 0.85 -0.75 4.36 4.52 1bw3A9 GLN 77 HB2 0.00 0.07 0.03 -0.04 2.15 2.21 1bw3A9 GLN 77 HB3 -0.00 -0.06 -0.02 -0.04 2.02 1.90 1bw3A9 GLN 77 HG2 -0.00 -0.00 -0.06 -0.04 2.40 2.29 1bw3A9 GLN 77 HG3 -0.01 0.01 -0.11 -0.04 2.39 2.24 1bw3A9 GLN 77 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 1bw3A9 GLN 77 HE22 -0.00 -0.00 -0.12 -0.04 7.69 7.53 1bw3A9 ILE 78 H 0.00 0.77 0.42 -0.55 8.25 8.90 1bw3A9 ILE 78 HA 0.01 0.16 0.75 -0.75 4.18 4.35 1bw3A9 ILE 78 HB -0.01 -0.03 -0.25 -0.04 1.89 1.56 1bw3A9 ILE 78 HG12 0.01 0.11 0.04 -0.04 1.49 1.61 1bw3A9 ILE 78 HG13 0.03 -0.17 0.18 -0.04 1.21 1.20 1bw3A9 ILE 78 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 1bw3A9 ILE 78 HD13 -0.01 0.06 0.04 -0.04 0.88 0.93 1bw3A9 THR 79 H 0.05 0.24 0.16 -0.55 8.28 8.18 1bw3A9 THR 79 HA -0.01 0.21 1.06 -0.75 4.39 4.88 1bw3A9 THR 79 HB 0.12 0.02 0.15 -0.04 4.32 4.57 1bw3A9 THR 79 HG23 -0.20 0.02 -0.12 -0.04 1.22 0.88 1bw3A9 ALA 80 H -0.03 0.78 0.34 -0.55 8.40 8.95 1bw3A9 ALA 80 HA 0.04 0.10 0.49 -0.75 4.34 4.22 1bw3A9 ALA 80 HB3 -0.06 -0.02 -0.06 -0.04 1.41 1.23 1bw3A9 ARG 81 H 0.06 0.22 0.06 -0.55 8.46 8.25 1bw3A9 ARG 81 HA 0.04 0.26 0.95 -0.75 4.34 4.83 1bw3A9 ARG 81 HB2 0.15 -0.04 0.05 -0.04 1.90 2.02 1bw3A9 ARG 81 HB3 0.06 0.13 -0.38 -0.04 1.80 1.57 1bw3A9 ARG 81 HG2 0.18 0.27 -0.09 -0.04 1.67 1.99 1bw3A9 ARG 81 HG3 0.11 -0.12 0.01 -0.04 1.67 1.63 1bw3A9 ARG 81 HD2 0.11 -0.19 -0.08 -0.04 3.22 3.02 1bw3A9 ARG 81 HD3 -0.03 0.10 -0.46 -0.04 3.22 2.79 1bw3A9 ILE 82 H -0.06 0.77 0.33 -0.55 8.25 8.75 1bw3A9 ILE 82 HA -0.07 0.03 0.57 -0.75 4.18 3.95 1bw3A9 ILE 82 HB -0.12 0.16 0.08 -0.04 1.89 1.97 1bw3A9 ILE 82 HG12 -0.27 -0.06 -0.30 -0.04 1.49 0.82 1bw3A9 ILE 82 HG13 -0.19 -0.07 -0.41 -0.04 1.21 0.50 1bw3A9 ILE 82 HG23 -0.27 -0.00 -0.16 -0.04 0.93 0.46 1bw3A9 ILE 82 HD13 -0.49 0.02 -0.21 -0.04 0.88 0.16 1bw3A9 VAL 83 H 0.01 0.46 0.31 -0.55 8.24 8.48 1bw3A9 VAL 83 HA 0.08 0.18 0.70 -0.75 4.13 4.33 1bw3A9 VAL 83 HB -0.05 -0.11 -0.99 -0.04 2.12 0.93 1bw3A9 VAL 83 HG13 -0.46 -0.01 -0.19 -0.04 0.97 0.26 1bw3A9 VAL 83 HG23 0.07 0.04 -0.04 -0.04 0.95 0.98 1bw3A9 ASP 84 H -0.11 0.46 0.23 -0.55 8.40 8.43 1bw3A9 ASP 84 HA -0.03 0.09 0.80 -0.75 4.63 4.74 1bw3A9 ASP 84 HB2 -0.18 -0.04 -0.10 -0.04 2.71 2.35 1bw3A9 ASP 84 HB3 -0.20 -0.03 -0.13 -0.04 2.70 2.30 1bw3A9 GLN 85 H -0.22 0.11 0.23 -0.55 8.47 8.05 1bw3A9 GLN 85 HA -0.87 0.35 0.99 -0.75 4.36 4.07 1bw3A9 GLN 85 HB2 -0.48 -0.10 0.09 -0.04 2.15 1.61 1bw3A9 GLN 85 HB3 -0.42 0.14 0.06 -0.04 2.02 1.76 1bw3A9 GLN 85 HG2 -2.02 0.16 0.02 -0.04 2.40 0.51 1bw3A9 GLN 85 HG3 -0.98 -0.08 -0.22 -0.04 2.39 1.07 1bw3A9 GLN 85 HE21 -0.31 0.10 0.05 -0.04 6.97 6.77 1bw3A9 GLN 85 HE22 -0.14 -0.03 -0.00 -0.04 7.69 7.47 1bw3A9 CYS 86 H -0.35 0.54 0.12 -0.55 8.50 8.26 1bw3A9 CYS 86 HA -0.12 0.17 0.77 -0.75 4.58 4.64 1bw3A9 CYS 86 HB2 -0.09 -0.02 0.05 -0.04 2.97 2.88 1bw3A9 CYS 86 HB3 -0.13 0.05 -0.34 -0.04 2.97 2.50 1bw3A9 ALA 87 H -0.06 0.06 0.11 -0.55 8.40 7.96 1bw3A9 ALA 87 HA -0.05 0.27 0.90 -0.75 4.34 4.71 1bw3A9 ALA 87 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1bw3A9 ASN 88 H -0.03 0.04 0.07 -0.55 8.53 8.06 1bw3A9 ASN 88 HA -0.03 0.25 0.77 -0.75 4.76 5.00 1bw3A9 ASN 88 HB2 -0.02 0.05 0.18 -0.04 2.88 3.04 1bw3A9 ASN 88 HB3 -0.02 0.06 -0.02 -0.04 2.79 2.76 1bw3A9 ASN 88 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.00 1bw3A9 ASN 88 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 1bw3A9 GLY 89 H -0.04 -0.02 -0.25 -0.55 8.43 7.58 1bw3A9 GLY 89 HA2 -0.04 0.01 0.25 -0.51 4.01 3.73 1bw3A9 GLY 89 HA3 -0.05 0.26 0.89 -0.51 4.01 4.60 1bw3A9 GLY 90 H -0.06 -0.02 -0.02 -0.55 8.43 7.79 1bw3A9 GLY 90 HA2 -0.06 0.29 0.84 -0.51 4.01 4.57 1bw3A9 GLY 90 HA3 -0.07 -0.07 0.37 -0.51 4.01 3.73 1bw3A9 LEU 91 H -0.07 0.30 0.09 -0.55 8.37 8.15 1bw3A9 LEU 91 HA -0.05 -0.04 0.44 -0.75 4.35 3.94 1bw3A9 LEU 91 HB2 -0.03 0.21 0.36 -0.04 1.64 2.15 1bw3A9 LEU 91 HB3 -0.03 -0.02 0.13 -0.04 1.64 1.68 1bw3A9 LEU 91 HG -0.06 -0.06 -0.09 -0.04 1.64 1.39 1bw3A9 LEU 91 HD13 -0.17 -0.02 -0.00 -0.04 0.93 0.70 1bw3A9 LEU 91 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 1bw3A9 ASP 92 H -0.06 0.27 -0.19 -0.55 8.40 7.88 1bw3A9 ASP 92 HA -0.00 0.04 0.79 -0.75 4.63 4.70 1bw3A9 ASP 92 HB2 0.09 -0.17 0.05 -0.04 2.71 2.63 1bw3A9 ASP 92 HB3 0.03 0.08 -0.14 -0.04 2.70 2.63 1bw3A9 LEU 93 H 0.05 0.10 0.17 -0.55 8.37 8.14 1bw3A9 LEU 93 HA -0.05 0.27 0.82 -0.75 4.35 4.64 1bw3A9 LEU 93 HB2 0.02 0.11 -0.00 -0.04 1.64 1.73 1bw3A9 LEU 93 HB3 -0.11 -0.07 -0.12 -0.04 1.64 1.30 1bw3A9 LEU 93 HG 0.26 -0.01 -0.23 -0.04 1.64 1.62 1bw3A9 LEU 93 HD13 -0.53 0.02 -0.21 -0.04 0.93 0.17 1bw3A9 LEU 93 HD23 -0.58 -0.03 -0.18 -0.04 0.89 0.06 1bw3A9 ASP 94 H 0.29 -0.09 0.07 -0.55 8.40 8.13 1bw3A9 ASP 94 HA 0.49 0.17 0.69 -0.75 4.63 5.22 1bw3A9 ASP 94 HB2 0.51 -0.03 0.20 -0.04 2.71 3.35 1bw3A9 ASP 94 HB3 0.85 0.11 0.08 -0.04 2.70 3.71 1bw3A9 TRP 95 H 0.38 -0.08 0.16 -0.55 7.97 7.89 1bw3A9 TRP 95 HA 0.13 0.11 0.45 -0.75 4.62 4.56 1bw3A9 TRP 95 HB2 0.26 0.19 0.21 -0.04 3.23 3.85 1bw3A9 TRP 95 HB3 0.22 -0.18 -0.07 -0.04 3.23 3.16 1bw3A9 TRP 95 HD1 0.19 -0.11 0.15 -0.04 7.22 7.41 1bw3A9 TRP 95 HE1 0.69 -0.00 -0.10 -0.04 10.20 10.75 1bw3A9 TRP 95 HE3 0.18 -0.06 -0.08 -0.04 7.59 7.58 1bw3A9 TRP 95 HZ2 0.37 0.01 -0.06 -0.04 7.44 7.73 1bw3A9 TRP 95 HZ3 0.09 0.01 -0.05 -0.04 7.13 7.14 1bw3A9 TRP 95 HH2 0.08 0.02 -0.04 -0.04 7.19 7.21 1bw3A9 ASP 96 H 0.26 0.02 0.16 -0.55 8.40 8.29 1bw3A9 ASP 96 HA -0.45 0.20 0.61 -0.75 4.63 4.24 1bw3A9 ASP 96 HB2 -0.37 0.04 -0.02 -0.04 2.71 2.32 1bw3A9 ASP 96 HB3 -0.00 -0.04 0.04 -0.04 2.70 2.65 1bw3A9 THR 97 H 0.15 -0.22 -0.08 -0.55 8.28 7.57 1bw3A9 THR 97 HA 0.07 0.32 0.71 -0.75 4.39 4.74 1bw3A9 THR 97 HB 0.20 0.23 0.06 -0.04 4.32 4.78 1bw3A9 THR 97 HG23 0.41 -0.05 0.04 -0.04 1.22 1.57 1bw3A9 VAL 98 H 0.12 -0.15 -0.06 -0.55 8.24 7.60 1bw3A9 VAL 98 HA 0.05 0.28 0.61 -0.75 4.13 4.32 1bw3A9 VAL 98 HB 0.11 -0.15 0.07 -0.04 2.12 2.10 1bw3A9 VAL 98 HG13 0.08 0.03 -0.23 -0.04 0.97 0.81 1bw3A9 VAL 98 HG23 0.07 0.02 -0.08 -0.04 0.95 0.91 1bw3A9 PHE 99 H 0.21 -0.00 -0.05 -0.55 8.34 7.94 1bw3A9 PHE 99 HA -0.03 0.07 0.24 -0.75 4.62 4.15 1bw3A9 PHE 99 HB2 0.05 -0.03 0.06 -0.04 3.15 3.19 1bw3A9 PHE 99 HB3 -0.01 0.06 0.15 -0.04 3.06 3.22 1bw3A9 PHE 99 HD2 -0.09 -0.01 -0.10 -0.04 7.28 7.04 1bw3A9 PHE 99 HE2 -0.56 0.02 -0.09 -0.04 7.38 6.71 1bw3A9 PHE 99 HZ -0.16 -0.07 -0.12 -0.04 7.32 6.93 1bw3A9 THR 100 H -0.01 0.22 -0.03 -0.55 8.28 7.91 1bw3A9 THR 100 HA -0.25 0.12 0.26 -0.75 4.39 3.77 1bw3A9 THR 100 HB -0.16 0.01 0.07 -0.04 4.32 4.21 1bw3A9 THR 100 HG23 -0.59 -0.03 0.04 -0.04 1.22 0.60 1bw3A9 LYS 101 H -0.12 0.10 -1.50 -0.55 8.42 6.35 1bw3A9 LYS 101 HA -0.09 0.20 0.79 -0.75 4.32 4.46 1bw3A9 LYS 101 HB2 -0.04 0.21 -0.18 -0.04 1.87 1.82 1bw3A9 LYS 101 HB3 -0.04 -0.03 0.04 -0.04 1.79 1.71 1bw3A9 LYS 101 HG2 -0.08 -0.25 -0.55 -0.04 1.46 0.55 1bw3A9 LYS 101 HG3 -0.03 0.17 -0.02 -0.04 1.46 1.54 1bw3A9 LYS 101 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 1bw3A9 LYS 101 HD3 -0.10 0.02 -0.21 -0.04 1.68 1.36 1bw3A9 LYS 101 HE2 -0.10 0.08 0.05 -0.04 2.99 2.98 1bw3A9 LYS 101 HE3 -0.04 -0.02 0.06 -0.04 2.99 2.95 1bw3A9 ILE 102 H -0.15 0.35 -0.07 -0.55 8.25 7.83 1bw3A9 ILE 102 HA -0.06 0.21 0.64 -0.75 4.18 4.22 1bw3A9 ILE 102 HB -0.08 -0.08 -0.12 -0.04 1.89 1.57 1bw3A9 ILE 102 HG12 -0.18 0.10 0.06 -0.04 1.49 1.43 1bw3A9 ILE 102 HG13 -0.28 -0.01 0.10 -0.04 1.21 0.98 1bw3A9 ILE 102 HG23 -0.04 0.03 -0.21 -0.04 0.93 0.67 1bw3A9 ILE 102 HD13 -0.17 -0.04 -0.08 -0.04 0.88 0.54 1bw3A9 ASP 103 H -0.17 0.11 -0.13 -0.55 8.40 7.67 1bw3A9 ASP 103 HA -0.08 0.19 0.36 -0.75 4.63 4.35 1bw3A9 ASP 103 HB2 -0.06 0.25 -0.07 -0.04 2.71 2.79 1bw3A9 ASP 103 HB3 -0.07 -0.19 -0.01 -0.04 2.70 2.39 1bw3A9 THR 104 H -0.11 0.10 0.06 -0.55 8.28 7.78 1bw3A9 THR 104 HA -0.08 -0.05 0.32 -0.75 4.39 3.83 1bw3A9 THR 104 HB -0.08 0.02 0.02 -0.04 4.32 4.24 1bw3A9 THR 104 HG23 -0.16 0.01 0.02 -0.04 1.22 1.05 1bw3A9 ASN 105 H -0.06 0.03 0.14 -0.55 8.53 8.10 1bw3A9 ASN 105 HA -0.08 0.25 0.68 -0.75 4.76 4.85 1bw3A9 ASN 105 HB2 -0.01 0.04 0.09 -0.04 2.88 2.96 1bw3A9 ASN 105 HB3 -0.04 0.19 0.12 -0.04 2.79 3.01 1bw3A9 ASN 105 HD21 0.00 0.11 0.07 -0.04 7.03 7.18 1bw3A9 ASN 105 HD22 -0.00 0.06 0.09 -0.04 7.74 7.85 1bw3A9 GLY 106 H 0.01 0.15 0.15 -0.55 8.43 8.19 1bw3A9 GLY 106 HA2 0.11 0.18 0.60 -0.51 4.01 4.39 1bw3A9 GLY 106 HA3 0.06 0.09 0.30 -0.51 4.01 3.95 1bw3A9 ILE 107 H 0.02 -0.01 -0.13 -0.55 8.25 7.59 1bw3A9 ILE 107 HA 0.04 0.10 0.26 -0.75 4.18 3.82 1bw3A9 ILE 107 HB -0.02 -0.09 -0.12 -0.04 1.89 1.62 1bw3A9 ILE 107 HG12 -0.01 0.05 0.01 -0.04 1.49 1.49 1bw3A9 ILE 107 HG13 0.01 0.09 0.03 -0.04 1.21 1.30 1bw3A9 ILE 107 HG23 0.00 0.03 -0.16 -0.04 0.93 0.77 1bw3A9 ILE 107 HD13 0.00 -0.03 0.07 -0.04 0.88 0.88 1bw3A9 GLY 108 H 0.03 0.12 -0.65 -0.55 8.43 7.39 1bw3A9 GLY 108 HA2 0.10 0.13 0.34 -0.51 4.01 4.07 1bw3A9 GLY 108 HA3 0.20 0.05 0.07 -0.51 4.01 3.82 1bw3A9 TYR 109 H 0.22 0.11 -0.13 -0.55 8.29 7.94 1bw3A9 TYR 109 HA 0.27 0.06 0.33 -0.75 4.56 4.46 1bw3A9 TYR 109 HB2 0.28 -0.00 0.13 -0.04 3.06 3.43 1bw3A9 TYR 109 HB3 0.13 0.06 0.19 -0.04 2.98 3.31 1bw3A9 TYR 109 HD2 0.20 0.00 -0.14 -0.04 7.15 7.18 1bw3A9 TYR 109 HE2 0.09 -0.00 -0.06 -0.04 6.85 6.83 1bw3A9 GLN 110 H 0.26 0.58 -0.33 -0.55 8.47 8.43 1bw3A9 GLN 110 HA 0.14 -0.04 0.27 -0.75 4.36 3.97 1bw3A9 GLN 110 HB2 0.06 0.30 -0.02 -0.04 2.15 2.45 1bw3A9 GLN 110 HB3 0.04 -0.03 -0.06 -0.04 2.02 1.92 1bw3A9 GLN 110 HG2 0.15 0.02 -0.25 -0.04 2.40 2.28 1bw3A9 GLN 110 HG3 0.07 -0.08 -0.09 -0.04 2.39 2.25 1bw3A9 GLN 110 HE21 0.19 -0.02 -0.06 -0.04 6.97 7.05 1bw3A9 GLN 110 HE22 0.10 -0.00 -0.02 -0.04 7.69 7.72 1bw3A9 GLN 111 H -0.04 0.38 -0.46 -0.55 8.47 7.80 1bw3A9 GLN 111 HA -0.12 0.09 0.84 -0.75 4.36 4.42 1bw3A9 GLN 111 HB2 -0.08 0.19 0.21 -0.04 2.15 2.42 1bw3A9 GLN 111 HB3 -0.15 -0.08 0.09 -0.04 2.02 1.84 1bw3A9 GLN 111 HG2 -0.04 -0.02 0.01 -0.04 2.40 2.31 1bw3A9 GLN 111 HG3 -0.02 -0.04 -0.10 -0.04 2.39 2.19 1bw3A9 GLN 111 HE21 -0.01 0.25 0.12 -0.04 6.97 7.28 1bw3A9 GLN 111 HE22 0.01 -0.11 0.04 -0.04 7.69 7.60 1bw3A9 GLY 112 H -0.13 0.53 0.09 -0.55 8.43 8.37 1bw3A9 GLY 112 HA2 -0.16 -0.00 0.41 -0.51 4.01 3.76 1bw3A9 GLY 112 HA3 -0.33 0.11 0.79 -0.51 4.01 4.07 1bw3A9 HIS 113 H -0.46 0.19 -0.16 -0.55 8.41 7.43 1bw3A9 HIS 113 HA 0.07 0.11 0.84 -0.75 4.63 4.89 1bw3A9 HIS 113 HB2 0.03 0.01 -0.12 -0.04 3.26 3.14 1bw3A9 HIS 113 HB3 0.00 -0.00 -0.03 -0.04 3.20 3.13 1bw3A9 HIS 113 HD2 0.01 -0.02 -0.10 -0.04 6.97 6.82 1bw3A9 HIS 113 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.68 1bw3A9 LEU 114 H 0.20 0.61 0.33 -0.55 8.37 8.96 1bw3A9 LEU 114 HA 0.10 0.16 0.76 -0.75 4.35 4.63 1bw3A9 LEU 114 HB2 0.18 -0.01 -0.15 -0.04 1.64 1.61 1bw3A9 LEU 114 HB3 0.30 0.03 -0.02 -0.04 1.64 1.91 1bw3A9 LEU 114 HG 0.09 0.05 -0.21 -0.04 1.64 1.53 1bw3A9 LEU 114 HD13 0.05 -0.01 0.06 -0.04 0.93 0.98 1bw3A9 LEU 114 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 1bw3A9 ASN 115 H 0.08 0.18 0.11 -0.55 8.53 8.35 1bw3A9 ASN 115 HA 0.08 0.34 0.87 -0.75 4.76 5.30 1bw3A9 ASN 115 HB2 0.06 -0.02 -0.06 -0.04 2.88 2.82 1bw3A9 ASN 115 HB3 0.04 -0.04 0.01 -0.04 2.79 2.77 1bw3A9 ASN 115 HD21 0.03 -0.09 -0.12 -0.04 7.03 6.82 1bw3A9 ASN 115 HD22 0.04 0.30 -0.35 -0.04 7.74 7.68 1bw3A9 VAL 116 H 0.09 0.49 0.20 -0.55 8.24 8.47 1bw3A9 VAL 116 HA 0.05 0.15 0.93 -0.75 4.13 4.51 1bw3A9 VAL 116 HB 0.07 0.11 0.04 -0.04 2.12 2.30 1bw3A9 VAL 116 HG13 0.09 -0.01 -0.23 -0.04 0.97 0.78 1bw3A9 VAL 116 HG23 0.13 0.02 -0.19 -0.04 0.95 0.86 1bw3A9 ASN 117 H 0.05 0.55 0.38 -0.55 8.53 8.96 1bw3A9 ASN 117 HA -0.01 0.03 0.95 -0.75 4.76 4.98 1bw3A9 ASN 117 HB2 0.01 0.09 0.21 -0.04 2.88 3.15 1bw3A9 ASN 117 HB3 -0.02 0.10 0.15 -0.04 2.79 2.98 1bw3A9 ASN 117 HD21 0.00 0.05 0.04 -0.04 7.03 7.08 1bw3A9 ASN 117 HD22 0.00 -0.02 0.04 -0.04 7.74 7.73 1bw3A9 TYR 118 H -0.21 0.59 0.30 -0.55 8.29 8.42 1bw3A9 TYR 118 HA 0.01 0.28 1.06 -0.75 4.56 5.15 1bw3A9 TYR 118 HB2 -0.01 0.08 -0.02 -0.04 3.06 3.07 1bw3A9 TYR 118 HB3 0.01 -0.09 -0.32 -0.04 2.98 2.53 1bw3A9 TYR 118 HD2 0.04 0.04 -0.43 -0.04 7.15 6.75 1bw3A9 TYR 118 HE2 0.16 0.03 -0.22 -0.04 6.85 6.78 1bw3A9 GLN 119 H 0.19 0.72 0.38 -0.55 8.47 9.22 1bw3A9 GLN 119 HA 0.20 0.16 1.04 -0.75 4.36 5.00 1bw3A9 GLN 119 HB2 0.07 0.08 0.04 -0.04 2.15 2.30 1bw3A9 GLN 119 HB3 0.05 0.00 0.14 -0.04 2.02 2.18 1bw3A9 GLN 119 HG2 0.05 0.04 -0.00 -0.04 2.40 2.45 1bw3A9 GLN 119 HG3 0.03 0.00 -0.06 -0.04 2.39 2.32 1bw3A9 GLN 119 HE21 -0.02 -0.03 -0.20 -0.04 6.97 6.68 1bw3A9 GLN 119 HE22 0.02 0.03 -0.23 -0.04 7.69 7.48 1bw3A9 PHE 120 H 0.47 0.77 0.37 -0.55 8.34 9.40 1bw3A9 PHE 120 HA -0.00 -0.03 0.58 -0.75 4.62 4.42 1bw3A9 PHE 120 HB2 -0.00 0.05 0.24 -0.04 3.15 3.39 1bw3A9 PHE 120 HB3 -0.03 -0.02 0.06 -0.04 3.06 3.03 1bw3A9 PHE 120 HD2 0.03 0.06 0.02 -0.04 7.28 7.34 1bw3A9 PHE 120 HE2 -0.03 -0.04 -0.15 -0.04 7.38 7.12 1bw3A9 PHE 120 HZ -0.17 0.14 -0.06 -0.04 7.32 7.19 1bw3A9 VAL 121 H -0.04 0.59 0.41 -0.55 8.24 8.65 1bw3A9 VAL 121 HA 0.02 0.08 0.64 -0.75 4.13 4.12 1bw3A9 VAL 121 HB -0.02 -0.06 -0.32 -0.04 2.12 1.67 1bw3A9 VAL 121 HG13 -0.10 0.03 -0.28 -0.04 0.97 0.58 1bw3A9 VAL 121 HG23 -0.00 0.02 0.05 -0.04 0.95 0.98 1bw3A9 ASP 122 H -0.03 0.15 0.14 -0.55 8.40 8.11 1bw3A9 ASP 122 HA -0.05 0.10 0.84 -0.75 4.63 4.77 1bw3A9 ASP 122 HB2 -0.03 0.04 0.08 -0.04 2.71 2.77 1bw3A9 ASP 122 HB3 -0.02 -0.05 0.08 -0.04 2.70 2.66 1bw3A9 CYS 123 H -0.09 0.14 0.21 -0.55 8.50 8.20 1bw3A9 CYS 123 HA -0.46 0.20 0.59 -0.75 4.58 4.16 1bw3A9 CYS 123 HB2 -0.08 -0.08 0.07 -0.04 2.97 2.83 1bw3A9 CYS 123 HB3 -0.55 0.07 -0.08 -0.04 2.97 2.37 1bw3A9 ARG 124 H -0.04 -0.02 0.07 -0.55 8.46 7.92 1bw3A9 ARG 124 HA 0.01 0.02 0.27 -0.75 4.34 3.89 1bw3A9 ARG 124 HB2 -0.03 -0.03 -0.51 -0.04 1.90 1.28 1bw3A9 ARG 124 HB3 -0.01 0.18 0.33 -0.04 1.80 2.26 1bw3A9 ARG 124 HG2 0.01 -0.01 0.08 -0.04 1.67 1.72 1bw3A9 ARG 124 HG3 0.00 -0.04 0.01 -0.04 1.67 1.60 1bw3A9 ARG 124 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 1bw3A9 ARG 124 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1bw3A9 ASP 125 H 0.08 -0.01 -0.05 -0.55 8.40 7.87 1bw3A9 ASP 125 HA 0.12 0.23 0.41 -0.75 4.63 4.64 1bw3A9 ASP 125 HB2 0.20 0.02 -0.09 -0.04 2.71 2.79 1bw3A9 ASP 125 HB3 0.26 0.01 0.04 -0.04 2.70 2.97