============================================================================= 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. TRP 7 1.040 -1.858 62.774 15.166 -99.200 -91.000 TRP6 7 1.020 -3.785 63.001 13.861 -99.200 -91.000 TYR 12 0.840 -1.309 49.729 9.028 -99.200 -91.000 TRP 27 1.040 2.983 46.891 9.418 -99.200 -91.000 TRP6 27 1.020 4.422 46.857 11.273 -99.200 -91.000 HIS 33 0.900 12.862 57.537 9.047 -99.200 -91.000 TYR 37 0.840 6.795 47.835 2.083 -99.200 -91.000 PHE 44 1.000 5.569 43.242 -3.163 -99.200 -91.000 TYR 55 0.840 -2.629 49.515 -8.727 -99.200 -91.000 HIS 56 0.900 5.502 46.215 -7.417 -99.200 -91.000 HIS 58 0.900 8.945 52.678 -0.224 -99.200 -91.000 TRP 61 1.040 4.328 57.508 7.013 -99.200 -91.000 TRP6 61 1.020 2.920 59.394 6.860 -99.200 -91.000 TYR 64 0.840 12.300 57.583 17.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uw1A1 ASP 7 HA 0.01 -0.02 0.30 -0.75 4.63 4.16 1uw1A1 ASP 7 HB2 0.05 -0.06 0.16 -0.04 2.71 2.81 1uw1A1 ASP 7 HB3 0.03 -0.03 0.01 -0.04 2.70 2.67 1uw1A1 ASP 8 H -0.02 0.18 0.11 -0.55 8.40 8.13 1uw1A1 ASP 8 HA -0.05 0.02 0.26 -0.75 4.63 4.11 1uw1A1 ASP 8 HB2 -0.02 0.00 0.06 -0.04 2.71 2.71 1uw1A1 ASP 8 HB3 -0.04 0.04 0.01 -0.04 2.70 2.67 1uw1A1 LYS 9 H 0.02 0.17 -0.07 -0.55 8.42 7.98 1uw1A1 LYS 9 HA -0.00 0.10 0.76 -0.75 4.32 4.43 1uw1A1 LYS 9 HB2 0.15 0.03 0.01 -0.04 1.87 2.02 1uw1A1 LYS 9 HB3 0.05 0.01 0.11 -0.04 1.79 1.92 1uw1A1 LYS 9 HG2 0.05 0.05 0.09 -0.04 1.46 1.61 1uw1A1 LYS 9 HG3 0.08 0.04 0.02 -0.04 1.46 1.55 1uw1A1 LYS 9 HD2 0.04 0.03 0.00 -0.04 1.69 1.72 1uw1A1 LYS 9 HD3 0.04 0.02 0.01 -0.04 1.68 1.70 1uw1A1 LYS 9 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1uw1A1 LYS 9 HE3 0.01 -0.10 -0.06 -0.04 2.99 2.80 1uw1A1 LYS 10 H 0.06 0.63 0.11 -0.55 8.42 8.67 1uw1A1 LYS 10 HA 0.21 0.07 0.48 -0.75 4.32 4.32 1uw1A1 LYS 10 HB2 0.07 -0.01 0.01 -0.04 1.87 1.90 1uw1A1 LYS 10 HB3 0.03 0.05 -0.08 -0.04 1.79 1.75 1uw1A1 LYS 10 HG2 0.05 0.16 -0.53 -0.04 1.46 1.11 1uw1A1 LYS 10 HG3 0.03 -0.02 -0.49 -0.04 1.46 0.94 1uw1A1 LYS 10 HD2 0.12 -0.02 -0.10 -0.04 1.69 1.65 1uw1A1 LYS 10 HD3 0.13 -0.10 0.04 -0.04 1.68 1.71 1uw1A1 LYS 10 HE2 0.09 -0.07 0.01 -0.04 2.99 2.97 1uw1A1 LYS 10 HE3 0.07 0.01 -0.01 -0.04 2.99 3.03 1uw1A1 THR 11 H -0.02 0.13 -0.30 -0.55 8.28 7.54 1uw1A1 THR 11 HA -0.07 0.07 0.34 -0.75 4.39 3.97 1uw1A1 THR 11 HB -0.11 0.00 -0.01 -0.04 4.32 4.16 1uw1A1 THR 11 HG23 -0.12 0.01 -0.01 -0.04 1.22 1.06 1uw1A1 ASN 12 H -0.06 0.34 -0.43 -0.55 8.53 7.84 1uw1A1 ASN 12 HA -0.15 0.03 0.50 -0.75 4.76 4.38 1uw1A1 ASN 12 HB2 -0.17 0.13 0.17 -0.04 2.88 2.98 1uw1A1 ASN 12 HB3 -0.30 -0.03 -0.00 -0.04 2.79 2.42 1uw1A1 ASN 12 HD21 -0.09 -0.04 -0.01 -0.04 7.03 6.85 1uw1A1 ASN 12 HD22 -0.12 -0.02 0.03 -0.04 7.74 7.59 1uw1A1 TRP 13 H 0.07 0.45 -0.15 -0.55 7.97 7.79 1uw1A1 TRP 13 HA -0.08 0.02 0.61 -0.75 4.62 4.42 1uw1A1 TRP 13 HB2 -0.04 0.16 0.23 -0.04 3.23 3.54 1uw1A1 TRP 13 HB3 -0.06 -0.03 -0.03 -0.04 3.23 3.07 1uw1A1 TRP 13 HD1 -0.02 0.10 0.00 -0.04 7.22 7.27 1uw1A1 TRP 13 HE1 -0.01 -0.03 -0.01 -0.04 10.20 10.11 1uw1A1 TRP 13 HE3 -0.06 -0.04 0.07 -0.04 7.59 7.51 1uw1A1 TRP 13 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 1uw1A1 TRP 13 HZ3 -0.02 0.02 -0.01 -0.04 7.13 7.07 1uw1A1 TRP 13 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.14 1uw1A1 LEU 14 H 0.03 0.48 -0.13 -0.55 8.37 8.20 1uw1A1 LEU 14 HA -0.27 0.02 0.41 -0.75 4.35 3.76 1uw1A1 LEU 14 HB2 -0.13 0.10 0.11 -0.04 1.64 1.68 1uw1A1 LEU 14 HB3 -0.23 -0.04 -0.01 -0.04 1.64 1.32 1uw1A1 LEU 14 HG 0.02 0.16 -0.07 -0.04 1.64 1.71 1uw1A1 LEU 14 HD13 -0.00 0.03 -0.15 -0.04 0.93 0.76 1uw1A1 LEU 14 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.65 1uw1A1 LYS 15 H -0.14 0.47 -0.26 -0.55 8.42 7.94 1uw1A1 LYS 15 HA -0.16 0.01 0.43 -0.75 4.32 3.85 1uw1A1 LYS 15 HB2 -0.16 0.11 0.16 -0.04 1.87 1.95 1uw1A1 LYS 15 HB3 -0.14 -0.04 0.04 -0.04 1.79 1.61 1uw1A1 LYS 15 HG2 -0.24 -0.05 0.00 -0.04 1.46 1.13 1uw1A1 LYS 15 HG3 -0.18 0.25 0.07 -0.04 1.46 1.56 1uw1A1 LYS 15 HD2 -0.14 -0.02 -0.04 -0.04 1.69 1.45 1uw1A1 LYS 15 HD3 -0.14 -0.02 -0.01 -0.04 1.68 1.47 1uw1A1 LYS 15 HE2 -0.16 -0.01 -0.06 -0.04 2.99 2.72 1uw1A1 LYS 15 HE3 -0.13 -0.03 -0.04 -0.04 2.99 2.76 1uw1A1 ARG 16 H -0.15 0.43 -0.19 -0.55 8.46 8.00 1uw1A1 ARG 16 HA -0.10 0.02 0.49 -0.75 4.34 4.00 1uw1A1 ARG 16 HB2 -0.12 0.10 0.21 -0.04 1.90 2.05 1uw1A1 ARG 16 HB3 -0.09 -0.03 -0.02 -0.04 1.80 1.62 1uw1A1 ARG 16 HG2 -0.23 -0.04 0.03 -0.04 1.67 1.39 1uw1A1 ARG 16 HG3 -0.37 0.19 0.10 -0.04 1.67 1.56 1uw1A1 ARG 16 HD2 -1.27 -0.01 0.01 -0.04 3.22 1.91 1uw1A1 ARG 16 HD3 -0.41 -0.02 -0.00 -0.04 3.22 2.75 1uw1A1 ILE 17 H -0.04 0.61 -0.05 -0.55 8.25 8.22 1uw1A1 ILE 17 HA -0.04 0.01 0.39 -0.75 4.18 3.79 1uw1A1 ILE 17 HB -0.38 0.08 0.13 -0.04 1.89 1.68 1uw1A1 ILE 17 HG12 -0.05 -0.04 0.00 -0.04 1.49 1.37 1uw1A1 ILE 17 HG13 0.12 0.00 0.05 -0.04 1.21 1.35 1uw1A1 ILE 17 HG23 -0.51 -0.01 -0.14 -0.04 0.93 0.22 1uw1A1 ILE 17 HD13 -0.31 -0.02 -0.14 -0.04 0.88 0.37 1uw1A1 TYR 18 H -0.08 0.53 -0.20 -0.55 8.29 7.99 1uw1A1 TYR 18 HA -0.15 0.03 0.37 -0.75 4.56 4.06 1uw1A1 TYR 18 HB2 -0.28 -0.01 0.07 -0.04 3.06 2.80 1uw1A1 TYR 18 HB3 -0.22 0.07 0.12 -0.04 2.98 2.90 1uw1A1 TYR 18 HD2 -0.15 0.01 -0.10 -0.04 7.15 6.87 1uw1A1 TYR 18 HE2 0.05 0.02 -0.10 -0.04 6.85 6.77 1uw1A1 ARG 19 H -0.00 0.44 -0.23 -0.55 8.46 8.11 1uw1A1 ARG 19 HA -0.11 -0.03 0.34 -0.75 4.34 3.78 1uw1A1 ARG 19 HB2 -0.01 0.15 0.18 -0.04 1.90 2.18 1uw1A1 ARG 19 HB3 -0.05 0.07 0.13 -0.04 1.80 1.91 1uw1A1 ARG 19 HG2 -0.04 -0.01 -0.06 -0.04 1.67 1.52 1uw1A1 ARG 19 HG3 -0.02 -0.05 0.06 -0.04 1.67 1.62 1uw1A1 ARG 19 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1uw1A1 ARG 19 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1uw1A1 VAL 20 H -0.07 0.43 -0.24 -0.55 8.24 7.82 1uw1A1 VAL 20 HA -0.05 0.09 0.51 -0.75 4.13 3.92 1uw1A1 VAL 20 HB -0.01 -0.07 0.16 -0.04 2.12 2.15 1uw1A1 VAL 20 HG13 -0.02 0.03 0.01 -0.04 0.97 0.94 1uw1A1 VAL 20 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.88 1uw1A1 ARG 21 H -0.15 0.36 -0.62 -0.55 8.46 7.49 1uw1A1 ARG 21 HA -0.04 0.17 0.95 -0.75 4.34 4.66 1uw1A1 ARG 21 HB2 -0.11 0.03 0.17 -0.04 1.90 1.95 1uw1A1 ARG 21 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.75 1uw1A1 ARG 21 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.55 1uw1A1 ARG 21 HG3 -0.03 0.00 -0.25 -0.04 1.67 1.36 1uw1A1 ARG 21 HD2 0.03 -0.08 -0.07 -0.04 3.22 3.06 1uw1A1 ARG 21 HD3 -0.01 0.00 -0.07 -0.04 3.22 3.10 1uw1A1 PRO 22 HA -0.09 0.05 0.37 -0.51 4.44 4.26 1uw1A1 PRO 22 HB2 -0.03 -0.03 -0.29 -0.04 2.28 1.89 1uw1A1 PRO 22 HB3 -0.03 0.05 -0.38 -0.04 2.02 1.61 1uw1A1 PRO 22 HG2 -0.03 0.04 -0.03 -0.04 2.03 1.98 1uw1A1 PRO 22 HG3 -0.05 0.05 -0.08 -0.04 2.03 1.92 1uw1A1 PRO 22 HD2 -0.03 0.05 0.09 -0.04 3.68 3.75 1uw1A1 PRO 22 HD3 -0.05 0.26 -0.33 -0.04 3.65 3.49 1uw1A1 CYS 23 H -0.02 0.70 0.10 -0.55 8.50 8.73 1uw1A1 CYS 23 HA 0.03 0.24 0.49 -0.75 4.58 4.59 1uw1A1 CYS 23 HB2 0.03 0.10 0.03 -0.04 2.97 3.09 1uw1A1 CYS 23 HB3 0.00 -0.10 0.13 -0.04 2.97 2.96 1uw1A1 VAL 24 H 0.04 0.55 0.35 -0.55 8.24 8.63 1uw1A1 VAL 24 HA -0.01 0.20 0.30 -0.75 4.13 3.87 1uw1A1 VAL 24 HB 0.05 -0.01 0.10 -0.04 2.12 2.21 1uw1A1 VAL 24 HG13 0.09 0.07 0.09 -0.04 0.97 1.19 1uw1A1 VAL 24 HG23 0.08 -0.00 -0.10 -0.04 0.95 0.89 1uw1A1 LYS 25 H -0.07 -0.11 -0.24 -0.55 8.42 7.45 1uw1A1 LYS 25 HA -0.35 0.24 0.68 -0.75 4.32 4.14 1uw1A1 LYS 25 HB2 -0.17 0.02 -0.01 -0.04 1.87 1.67 1uw1A1 LYS 25 HB3 -0.05 -0.21 0.10 -0.04 1.79 1.59 1uw1A1 LYS 25 HG2 -0.03 -0.04 -0.06 -0.04 1.46 1.30 1uw1A1 LYS 25 HG3 -0.08 0.04 -0.24 -0.04 1.46 1.14 1uw1A1 LYS 25 HD2 -0.44 0.08 0.01 -0.04 1.69 1.30 1uw1A1 LYS 25 HD3 -0.15 -0.03 -0.05 -0.04 1.68 1.41 1uw1A1 LYS 25 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1uw1A1 LYS 25 HE3 -0.06 0.02 -0.05 -0.04 2.99 2.86 1uw1A1 CYS 26 H -0.03 -0.08 0.02 -0.55 8.50 7.86 1uw1A1 CYS 26 HA -0.03 0.26 0.69 -0.75 4.58 4.74 1uw1A1 CYS 26 HB2 -0.01 0.09 0.15 -0.04 2.97 3.16 1uw1A1 CYS 26 HB3 -0.01 -0.03 0.09 -0.04 2.97 2.98 1uw1A1 LYS 27 H -0.03 0.20 -0.31 -0.55 8.42 7.72 1uw1A1 LYS 27 HA -0.02 0.32 0.15 -0.75 4.32 4.01 1uw1A1 LYS 27 HB2 -0.02 0.07 -0.08 -0.04 1.87 1.79 1uw1A1 LYS 27 HB3 -0.02 0.00 0.06 -0.04 1.79 1.80 1uw1A1 LYS 27 HG2 -0.05 -0.01 -0.52 -0.04 1.46 0.84 1uw1A1 LYS 27 HG3 -0.03 0.03 -0.44 -0.04 1.46 0.97 1uw1A1 LYS 27 HD2 -0.02 -0.06 -0.07 -0.04 1.69 1.51 1uw1A1 LYS 27 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.58 1uw1A1 LYS 27 HE2 -0.05 0.11 0.01 -0.04 2.99 3.02 1uw1A1 LYS 27 HE3 -0.06 0.06 -0.06 -0.04 2.99 2.90 1uw1A1 VAL 28 H -0.01 -0.24 -0.52 -0.55 8.24 6.92 1uw1A1 VAL 28 HA -0.01 0.27 0.98 -0.75 4.13 4.61 1uw1A1 VAL 28 HB -0.00 -0.13 0.07 -0.04 2.12 2.01 1uw1A1 VAL 28 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 1uw1A1 VAL 28 HG23 -0.01 0.05 -0.10 -0.04 0.95 0.86 1uw1A1 ALA 29 H 0.00 -0.12 0.10 -0.55 8.40 7.83 1uw1A1 ALA 29 HA 0.01 0.17 0.36 -0.75 4.34 4.13 1uw1A1 ALA 29 HB3 0.03 -0.03 0.14 -0.04 1.41 1.51 1uw1A1 PRO 30 HA -0.14 0.22 0.63 -0.51 4.44 4.64 1uw1A1 PRO 30 HB2 0.21 0.06 -0.02 -0.04 2.28 2.49 1uw1A1 PRO 30 HB3 -0.10 0.13 0.10 -0.04 2.02 2.10 1uw1A1 PRO 30 HG2 0.12 -0.01 0.08 -0.04 2.03 2.18 1uw1A1 PRO 30 HG3 0.04 0.11 0.09 -0.04 2.03 2.23 1uw1A1 PRO 30 HD2 0.06 -0.02 0.23 -0.04 3.68 3.91 1uw1A1 PRO 30 HD3 0.03 0.17 0.22 -0.04 3.65 4.03 1uw1A1 ARG 31 H -0.23 0.32 0.10 -0.55 8.46 8.10 1uw1A1 ARG 31 HA 0.12 -0.15 0.27 -0.75 4.34 3.82 1uw1A1 ARG 31 HB2 0.11 -0.03 0.04 -0.04 1.90 1.97 1uw1A1 ARG 31 HB3 0.22 0.26 -0.01 -0.04 1.80 2.23 1uw1A1 ARG 31 HG2 0.07 -0.16 -0.29 -0.04 1.67 1.25 1uw1A1 ARG 31 HG3 -0.05 0.02 -0.12 -0.04 1.67 1.48 1uw1A1 ARG 31 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1uw1A1 ARG 31 HD3 0.12 0.15 -0.05 -0.04 3.22 3.40 1uw1A1 ASN 32 H 0.20 0.40 0.16 -0.55 8.53 8.74 1uw1A1 ASN 32 HA 0.25 0.08 0.76 -0.75 4.76 5.09 1uw1A1 ASN 32 HB2 0.05 -0.17 0.10 -0.04 2.88 2.82 1uw1A1 ASN 32 HB3 0.06 0.02 0.04 -0.04 2.79 2.88 1uw1A1 ASN 32 HD21 -0.19 0.02 0.02 -0.04 7.03 6.85 1uw1A1 ASN 32 HD22 -0.35 -0.02 -0.03 -0.04 7.74 7.30 1uw1A1 TRP 33 H -0.12 0.25 0.27 -0.55 7.97 7.82 1uw1A1 TRP 33 HA 0.08 0.18 0.73 -0.75 4.62 4.86 1uw1A1 TRP 33 HB2 -0.01 0.04 0.10 -0.04 3.23 3.33 1uw1A1 TRP 33 HB3 0.14 0.09 -0.16 -0.04 3.23 3.26 1uw1A1 TRP 33 HD1 0.15 0.28 -0.05 -0.04 7.22 7.56 1uw1A1 TRP 33 HE1 -0.06 -0.01 -0.01 -0.04 10.20 10.08 1uw1A1 TRP 33 HE3 -0.05 0.04 -0.31 -0.04 7.59 7.23 1uw1A1 TRP 33 HZ2 -0.08 -0.00 -0.03 -0.04 7.44 7.29 1uw1A1 TRP 33 HZ3 -0.05 -0.03 -0.11 -0.04 7.13 6.89 1uw1A1 TRP 33 HH2 -0.06 -0.01 -0.04 -0.04 7.19 7.04 1uw1A1 LYS 34 H 0.23 0.60 0.38 -0.55 8.42 9.07 1uw1A1 LYS 34 HA -0.30 0.09 0.42 -0.75 4.32 3.78 1uw1A1 LYS 34 HB2 -0.07 0.01 0.15 -0.04 1.87 1.91 1uw1A1 LYS 34 HB3 -0.00 0.06 -0.13 -0.04 1.79 1.68 1uw1A1 LYS 34 HG2 0.00 -0.04 -0.12 -0.04 1.46 1.26 1uw1A1 LYS 34 HG3 0.02 -0.02 -0.49 -0.04 1.46 0.93 1uw1A1 LYS 34 HD2 0.00 0.05 -0.09 -0.04 1.69 1.62 1uw1A1 LYS 34 HD3 0.05 -0.00 -0.08 -0.04 1.68 1.61 1uw1A1 LYS 34 HE2 0.02 -0.02 -0.12 -0.04 2.99 2.82 1uw1A1 LYS 34 HE3 -0.01 -0.02 -0.14 -0.04 2.99 2.78 1uw1A1 VAL 35 H 0.06 0.18 0.17 -0.55 8.24 8.10 1uw1A1 VAL 35 HA 0.18 0.22 0.97 -0.75 4.13 4.74 1uw1A1 VAL 35 HB 0.13 -0.04 0.17 -0.04 2.12 2.34 1uw1A1 VAL 35 HG13 0.10 0.00 -0.16 -0.04 0.97 0.88 1uw1A1 VAL 35 HG23 0.30 -0.00 -0.05 -0.04 0.95 1.16 1uw1A1 LYS 36 H 0.12 0.64 0.16 -0.55 8.42 8.78 1uw1A1 LYS 36 HA 0.06 0.11 0.75 -0.75 4.32 4.49 1uw1A1 LYS 36 HB2 0.02 -0.01 -0.01 -0.04 1.87 1.84 1uw1A1 LYS 36 HB3 0.02 0.05 -0.07 -0.04 1.79 1.75 1uw1A1 LYS 36 HG2 0.04 0.01 -0.09 -0.04 1.46 1.38 1uw1A1 LYS 36 HG3 0.03 -0.05 0.02 -0.04 1.46 1.42 1uw1A1 LYS 36 HD2 -0.05 0.02 -0.11 -0.04 1.69 1.50 1uw1A1 LYS 36 HD3 -0.09 -0.01 -0.10 -0.04 1.68 1.43 1uw1A1 LYS 36 HE2 -0.06 -0.00 -0.07 -0.04 2.99 2.82 1uw1A1 LYS 36 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1uw1A1 ASN 37 H 0.07 0.19 0.03 -0.55 8.53 8.27 1uw1A1 ASN 37 HA 0.08 0.06 0.34 -0.75 4.76 4.49 1uw1A1 ASN 37 HB2 0.10 -0.05 0.22 -0.04 2.88 3.12 1uw1A1 ASN 37 HB3 0.06 0.04 0.10 -0.04 2.79 2.95 1uw1A1 ASN 37 HD21 0.01 0.02 -0.05 -0.04 7.03 6.98 1uw1A1 ASN 37 HD22 0.06 0.00 0.02 -0.04 7.74 7.78 1uw1A1 LYS 38 H 0.23 0.16 0.24 -0.55 8.42 8.49 1uw1A1 LYS 38 HA 0.24 0.20 0.71 -0.75 4.32 4.71 1uw1A1 LYS 38 HB2 0.09 0.02 0.11 -0.04 1.87 2.05 1uw1A1 LYS 38 HB3 0.06 -0.04 0.17 -0.04 1.79 1.94 1uw1A1 LYS 38 HG2 -0.00 0.05 -0.05 -0.04 1.46 1.42 1uw1A1 LYS 38 HG3 0.06 -0.08 -0.11 -0.04 1.46 1.29 1uw1A1 LYS 38 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 1uw1A1 LYS 38 HD3 -0.24 0.02 0.02 -0.04 1.68 1.43 1uw1A1 LYS 38 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1uw1A1 LYS 38 HE3 -0.07 0.02 -0.00 -0.04 2.99 2.90 1uw1A1 HIS 39 H 0.26 0.47 -0.26 -0.55 8.41 8.33 1uw1A1 HIS 39 HA 0.13 0.26 1.08 -0.75 4.63 5.35 1uw1A1 HIS 39 HB2 0.06 0.06 0.01 -0.04 3.26 3.36 1uw1A1 HIS 39 HB3 0.09 -0.02 -0.09 -0.04 3.20 3.13 1uw1A1 HIS 39 HD2 0.03 -0.03 -0.41 -0.04 6.97 6.52 1uw1A1 HIS 39 HE1 0.03 0.01 -0.06 -0.04 7.75 7.69 1uw1A1 LEU 40 H 0.22 0.74 0.34 -0.55 8.37 9.13 1uw1A1 LEU 40 HA 0.18 0.15 0.92 -0.75 4.35 4.86 1uw1A1 LEU 40 HB2 0.04 -0.01 0.03 -0.04 1.64 1.66 1uw1A1 LEU 40 HB3 0.16 0.02 0.16 -0.04 1.64 1.94 1uw1A1 LEU 40 HG 0.13 -0.00 -0.42 -0.04 1.64 1.30 1uw1A1 LEU 40 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.80 1uw1A1 LEU 40 HD23 -0.22 0.00 -0.10 -0.04 0.89 0.54 1uw1A1 ARG 41 H 0.14 0.67 0.28 -0.55 8.46 9.00 1uw1A1 ARG 41 HA 0.10 0.23 0.93 -0.75 4.34 4.85 1uw1A1 ARG 41 HB2 -0.13 -0.04 -0.04 -0.04 1.90 1.65 1uw1A1 ARG 41 HB3 -0.18 -0.04 0.13 -0.04 1.80 1.67 1uw1A1 ARG 41 HG2 -1.11 -0.04 -0.36 -0.04 1.67 0.12 1uw1A1 ARG 41 HG3 -0.41 0.06 -0.22 -0.04 1.67 1.06 1uw1A1 ARG 41 HD2 -0.42 -0.02 -0.13 -0.04 3.22 2.61 1uw1A1 ARG 41 HD3 -0.99 -0.01 -0.18 -0.04 3.22 2.00 1uw1A1 ILE 42 H 0.26 0.74 0.30 -0.55 8.25 9.00 1uw1A1 ILE 42 HA 0.26 0.15 0.98 -0.75 4.18 4.81 1uw1A1 ILE 42 HB 0.35 -0.05 0.20 -0.04 1.89 2.35 1uw1A1 ILE 42 HG12 0.17 0.00 -0.10 -0.04 1.49 1.52 1uw1A1 ILE 42 HG13 0.20 -0.05 -0.20 -0.04 1.21 1.12 1uw1A1 ILE 42 HG23 0.24 0.06 -0.05 -0.04 0.93 1.14 1uw1A1 ILE 42 HD13 -0.16 0.01 -0.08 -0.04 0.88 0.61 1uw1A1 TYR 43 H 0.27 0.51 0.17 -0.55 8.29 8.69 1uw1A1 TYR 43 HA 0.17 0.13 0.93 -0.75 4.56 5.03 1uw1A1 TYR 43 HB2 0.04 0.07 0.04 -0.04 3.06 3.17 1uw1A1 TYR 43 HB3 -0.02 -0.11 0.18 -0.04 2.98 2.99 1uw1A1 TYR 43 HD2 0.01 0.03 -0.32 -0.04 7.15 6.83 1uw1A1 TYR 43 HE2 -0.13 0.00 -0.21 -0.04 6.85 6.47 1uw1A1 ASN 44 H 0.25 0.37 0.31 -0.55 8.53 8.92 1uw1A1 ASN 44 HA 0.16 0.14 0.15 -0.75 4.76 4.46 1uw1A1 ASN 44 HB2 0.22 0.19 0.14 -0.04 2.88 3.38 1uw1A1 ASN 44 HB3 0.19 -0.10 0.05 -0.04 2.79 2.88 1uw1A1 ASN 44 HD21 0.11 -0.04 -0.23 -0.04 7.03 6.83 1uw1A1 ASN 44 HD22 0.18 0.23 -0.43 -0.04 7.74 7.69 1uw1A1 MET 45 H 0.16 0.10 -0.06 -0.55 8.47 8.13 1uw1A1 MET 45 HA 0.10 0.06 1.12 -0.75 4.52 5.04 1uw1A1 MET 45 HB2 0.19 0.04 -0.01 -0.04 2.15 2.34 1uw1A1 MET 45 HB3 0.13 -0.13 0.07 -0.04 2.03 2.05 1uw1A1 MET 45 HG2 0.09 -0.17 -0.04 -0.04 2.63 2.46 1uw1A1 MET 45 HG3 0.21 0.17 -0.24 -0.04 2.56 2.66 1uw1A1 MET 45 HE3 0.45 0.06 -0.23 -0.04 2.10 2.34 1uw1A1 CYS 46 H 0.08 -0.01 0.18 -0.55 8.50 8.21 1uw1A1 CYS 46 HA 0.11 0.17 0.60 -0.75 4.58 4.71 1uw1A1 CYS 46 HB2 0.07 0.03 0.21 -0.04 2.97 3.25 1uw1A1 CYS 46 HB3 0.06 0.26 0.09 -0.04 2.97 3.34 1uw1A1 LYS 47 H 0.07 0.25 0.17 -0.55 8.42 8.36 1uw1A1 LYS 47 HA 0.07 0.13 0.51 -0.75 4.32 4.28 1uw1A1 LYS 47 HB2 0.01 0.07 0.17 -0.04 1.87 2.07 1uw1A1 LYS 47 HB3 0.03 0.00 0.17 -0.04 1.79 1.96 1uw1A1 LYS 47 HG2 0.01 0.06 0.02 -0.04 1.46 1.51 1uw1A1 LYS 47 HG3 0.04 -0.02 -0.12 -0.04 1.46 1.32 1uw1A1 LYS 47 HD2 0.11 -0.07 0.10 -0.04 1.69 1.80 1uw1A1 LYS 47 HD3 -0.03 0.03 0.06 -0.04 1.68 1.70 1uw1A1 LYS 47 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1uw1A1 LYS 47 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1uw1A1 THR 48 H 0.05 0.10 -0.05 -0.55 8.28 7.83 1uw1A1 THR 48 HA 0.03 0.12 0.32 -0.75 4.39 4.12 1uw1A1 THR 48 HB 0.03 -0.09 0.09 -0.04 4.32 4.32 1uw1A1 THR 48 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 1uw1A1 CYS 49 H 0.06 0.01 -0.21 -0.55 8.50 7.81 1uw1A1 CYS 49 HA 0.04 0.12 0.45 -0.75 4.58 4.43 1uw1A1 CYS 49 HB2 0.07 -0.08 0.11 -0.04 2.97 3.04 1uw1A1 CYS 49 HB3 0.06 0.07 0.01 -0.04 2.97 3.07 1uw1A1 PHE 50 H 0.20 0.46 -0.24 -0.55 8.34 8.20 1uw1A1 PHE 50 HA 0.05 0.03 0.42 -0.75 4.62 4.36 1uw1A1 PHE 50 HB2 -0.04 -0.01 0.04 -0.04 3.15 3.11 1uw1A1 PHE 50 HB3 -0.06 0.06 0.14 -0.04 3.06 3.16 1uw1A1 PHE 50 HD2 -0.17 -0.00 -0.04 -0.04 7.28 7.03 1uw1A1 PHE 50 HE2 -0.54 0.00 -0.04 -0.04 7.38 6.77 1uw1A1 PHE 50 HZ -0.20 0.02 -0.04 -0.04 7.32 7.06 1uw1A1 ASN 51 H 0.07 0.62 -0.04 -0.55 8.53 8.62 1uw1A1 ASN 51 HA -0.25 0.02 0.37 -0.75 4.76 4.15 1uw1A1 ASN 51 HB2 -0.00 0.08 0.15 -0.04 2.88 3.06 1uw1A1 ASN 51 HB3 -0.04 -0.02 -0.00 -0.04 2.79 2.69 1uw1A1 ASN 51 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 1uw1A1 ASN 51 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.68 1uw1A1 ASN 52 H -0.02 0.49 -0.18 -0.55 8.53 8.27 1uw1A1 ASN 52 HA -0.03 -0.00 0.52 -0.75 4.76 4.50 1uw1A1 ASN 52 HB2 -0.00 0.00 0.11 -0.04 2.88 2.95 1uw1A1 ASN 52 HB3 0.01 0.04 0.18 -0.04 2.79 2.99 1uw1A1 ASN 52 HD21 0.01 -0.00 -0.09 -0.04 7.03 6.91 1uw1A1 ASN 52 HD22 0.02 0.03 -0.11 -0.04 7.74 7.64 1uw1A1 SER 53 H -0.03 0.59 -0.11 -0.55 8.46 8.37 1uw1A1 SER 53 HA 0.03 -0.05 0.34 -0.75 4.49 4.06 1uw1A1 SER 53 HB2 0.14 0.31 0.19 -0.04 3.95 4.55 1uw1A1 SER 53 HB3 0.15 -0.06 0.11 -0.04 3.93 4.08 1uw1A1 ILE 54 H -0.19 0.40 -0.27 -0.55 8.25 7.64 1uw1A1 ILE 54 HA -0.05 0.02 0.55 -0.75 4.18 3.94 1uw1A1 ILE 54 HB -0.17 0.16 0.17 -0.04 1.89 2.01 1uw1A1 ILE 54 HG12 -0.63 0.18 0.07 -0.04 1.49 1.07 1uw1A1 ILE 54 HG13 -0.42 -0.05 0.01 -0.04 1.21 0.72 1uw1A1 ILE 54 HG23 -0.07 -0.01 -0.07 -0.04 0.93 0.74 1uw1A1 ILE 54 HD13 -0.10 -0.02 -0.05 -0.04 0.88 0.67 1uw1A1 ASP 55 H -0.07 0.36 -0.05 -0.55 8.40 8.09 1uw1A1 ASP 55 HA -0.03 0.03 0.42 -0.75 4.63 4.29 1uw1A1 ASP 55 HB2 -0.03 0.12 0.17 -0.04 2.71 2.94 1uw1A1 ASP 55 HB3 -0.02 -0.04 0.03 -0.04 2.70 2.63 1uw1A1 ILE 56 H -0.02 0.41 -0.19 -0.55 8.25 7.89 1uw1A1 ILE 56 HA -0.01 0.18 0.87 -0.75 4.18 4.47 1uw1A1 ILE 56 HB 0.00 -0.03 0.09 -0.04 1.89 1.91 1uw1A1 ILE 56 HG12 0.01 0.12 0.07 -0.04 1.49 1.64 1uw1A1 ILE 56 HG13 0.01 -0.05 -0.30 -0.04 1.21 0.83 1uw1A1 ILE 56 HG23 0.00 0.03 -0.04 -0.04 0.93 0.88 1uw1A1 ILE 56 HD13 0.03 -0.03 -0.08 -0.04 0.88 0.76 1uw1A1 GLY 57 H -0.02 0.27 -0.28 -0.55 8.43 7.86 1uw1A1 GLY 57 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 1uw1A1 GLY 57 HA3 -0.02 0.06 0.51 -0.51 4.01 4.05 1uw1A1 ASP 58 H -0.02 0.53 0.13 -0.55 8.40 8.49 1uw1A1 ASP 58 HA -0.07 0.14 1.01 -0.75 4.63 4.96 1uw1A1 ASP 58 HB2 0.01 0.10 -0.14 -0.04 2.71 2.64 1uw1A1 ASP 58 HB3 0.03 -0.03 0.11 -0.04 2.70 2.77 1uw1A1 ASP 59 H -0.17 0.24 0.11 -0.55 8.40 8.04 1uw1A1 ASP 59 HA -1.10 0.19 0.83 -0.75 4.63 3.79 1uw1A1 ASP 59 HB2 -0.35 0.00 0.13 -0.04 2.71 2.45 1uw1A1 ASP 59 HB3 -0.28 0.04 -0.04 -0.04 2.70 2.38 1uw1A1 THR 60 H -0.18 0.09 -0.18 -0.55 8.28 7.46 1uw1A1 THR 60 HA -0.23 0.09 0.26 -0.75 4.39 3.75 1uw1A1 THR 60 HB -0.51 -0.04 0.04 -0.04 4.32 3.76 1uw1A1 THR 60 HG23 -0.68 0.02 -0.10 -0.04 1.22 0.42 1uw1A1 TYR 61 H -0.00 0.04 -0.29 -0.55 8.29 7.49 1uw1A1 TYR 61 HA 0.09 0.26 0.68 -0.75 4.56 4.84 1uw1A1 TYR 61 HB2 0.13 -0.04 -0.05 -0.04 3.06 3.06 1uw1A1 TYR 61 HB3 0.11 -0.04 0.03 -0.04 2.98 3.04 1uw1A1 TYR 61 HD2 0.05 0.01 -0.09 -0.04 7.15 7.09 1uw1A1 TYR 61 HE2 0.02 0.02 -0.06 -0.04 6.85 6.79 1uw1A1 HIS 62 H 0.14 0.35 -0.41 -0.55 8.41 7.95 1uw1A1 HIS 62 HA 0.21 -0.04 0.54 -0.75 4.63 4.59 1uw1A1 HIS 62 HB2 0.09 0.17 0.12 -0.04 3.26 3.61 1uw1A1 HIS 62 HB3 0.16 -0.04 0.02 -0.04 3.20 3.30 1uw1A1 HIS 62 HD2 0.26 -0.11 -0.19 -0.04 6.97 6.88 1uw1A1 HIS 62 HE1 0.02 0.00 -0.09 -0.04 7.75 7.65 1uw1A1 GLY 63 H 0.21 0.10 0.27 -0.55 8.43 8.46 1uw1A1 GLY 63 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 1uw1A1 GLY 63 HA3 0.07 0.22 0.64 -0.51 4.01 4.44 1uw1A1 HIS 64 H -0.20 0.35 0.25 -0.55 8.41 8.27 1uw1A1 HIS 64 HA 0.10 0.20 0.78 -0.75 4.63 4.95 1uw1A1 HIS 64 HB2 -0.16 0.07 -0.13 -0.04 3.26 3.00 1uw1A1 HIS 64 HB3 0.02 -0.02 -0.26 -0.04 3.20 2.90 1uw1A1 HIS 64 HD2 -0.05 -0.04 -0.45 -0.04 6.97 6.39 1uw1A1 HIS 64 HE1 0.04 0.01 -0.08 -0.04 7.75 7.67 1uw1A1 ASP 65 H 0.23 0.69 0.34 -0.55 8.40 9.11 1uw1A1 ASP 65 HA 0.03 0.07 0.63 -0.75 4.63 4.61 1uw1A1 ASP 65 HB2 -0.24 0.05 0.04 -0.04 2.71 2.52 1uw1A1 ASP 65 HB3 -0.03 0.05 0.13 -0.04 2.70 2.81 1uw1A1 ASP 66 H -0.13 0.17 0.18 -0.55 8.40 8.07 1uw1A1 ASP 66 HA 0.16 0.30 0.95 -0.75 4.63 5.29 1uw1A1 ASP 66 HB2 -0.06 -0.01 0.09 -0.04 2.71 2.69 1uw1A1 ASP 66 HB3 0.04 -0.01 -0.09 -0.04 2.70 2.60 1uw1A1 TRP 67 H 0.38 0.53 0.32 -0.55 7.97 8.66 1uw1A1 TRP 67 HA 0.09 0.11 0.86 -0.75 4.62 4.92 1uw1A1 TRP 67 HB2 0.04 -0.05 0.09 -0.04 3.23 3.26 1uw1A1 TRP 67 HB3 0.03 0.06 -0.01 -0.04 3.23 3.27 1uw1A1 TRP 67 HD1 0.06 0.20 -0.10 -0.04 7.22 7.33 1uw1A1 TRP 67 HE1 0.06 0.02 -0.15 -0.04 10.20 10.10 1uw1A1 TRP 67 HE3 0.03 -0.00 -0.01 -0.04 7.59 7.56 1uw1A1 TRP 67 HZ2 0.04 0.02 -0.07 -0.04 7.44 7.39 1uw1A1 TRP 67 HZ3 0.00 -0.02 -0.03 -0.04 7.13 7.05 1uw1A1 TRP 67 HH2 0.02 0.00 -0.04 -0.04 7.19 7.14 1uw1A1 LEU 68 H 0.14 0.16 0.14 -0.55 8.37 8.27 1uw1A1 LEU 68 HA -0.38 0.11 0.67 -0.75 4.35 3.99 1uw1A1 LEU 68 HB2 -0.05 -0.02 0.10 -0.04 1.64 1.64 1uw1A1 LEU 68 HB3 0.05 0.04 0.16 -0.04 1.64 1.85 1uw1A1 LEU 68 HG 0.07 -0.10 -0.14 -0.04 1.64 1.43 1uw1A1 LEU 68 HD13 -0.12 0.04 0.03 -0.04 0.93 0.83 1uw1A1 LEU 68 HD23 0.03 0.00 -0.15 -0.04 0.89 0.73 1uw1A1 MET 69 H -0.01 0.64 0.37 -0.55 8.47 8.91 1uw1A1 MET 69 HA -0.04 0.10 0.45 -0.75 4.52 4.28 1uw1A1 MET 69 HB2 -0.08 0.12 0.01 -0.04 2.15 2.16 1uw1A1 MET 69 HB3 -0.27 -0.06 0.07 -0.04 2.03 1.73 1uw1A1 MET 69 HG2 -0.05 -0.02 -0.08 -0.04 2.63 2.44 1uw1A1 MET 69 HG3 0.03 -0.02 -0.14 -0.04 2.56 2.38 1uw1A1 MET 69 HE3 0.07 -0.01 -0.33 -0.04 2.10 1.79 1uw1A1 TYR 70 H 0.17 0.08 -0.33 -0.55 8.29 7.67 1uw1A1 TYR 70 HA -0.00 0.22 0.79 -0.75 4.56 4.82 1uw1A1 TYR 70 HB2 -0.03 0.03 -0.02 -0.04 3.06 3.00 1uw1A1 TYR 70 HB3 -0.01 -0.07 0.10 -0.04 2.98 2.97 1uw1A1 TYR 70 HD2 -0.03 -0.02 0.02 -0.04 7.15 7.07 1uw1A1 TYR 70 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80 1uw1A1 ALA 71 H 0.12 0.25 0.17 -0.55 8.40 8.39 1uw1A1 ALA 71 HA 0.07 0.13 0.58 -0.75 4.34 4.36 1uw1A1 ALA 71 HB3 0.06 0.01 0.14 -0.04 1.41 1.58 1uw1A1 ASP 72 H 0.10 0.07 0.00 -0.55 8.40 8.02 1uw1A1 ASP 72 HA 0.03 0.19 0.97 -0.75 4.63 5.07 1uw1A1 ASP 72 HB2 0.04 -0.01 0.01 -0.04 2.71 2.71 1uw1A1 ASP 72 HB3 0.02 0.00 0.08 -0.04 2.70 2.77 1uw1A1 SER 73 H 0.02 0.20 0.02 -0.55 8.46 8.15 1uw1A1 SER 73 HA 0.01 0.13 0.20 -0.75 4.49 4.07 1uw1A1 SER 73 HB2 0.01 0.02 0.05 -0.04 3.95 4.00 1uw1A1 SER 73 HB3 0.02 0.04 0.02 -0.04 3.93 3.97