============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 30 1.040 2.871 4.327 0.335 -99.200 -91.000 TRP6 30 1.020 0.889 3.456 -0.597 -99.200 -91.000 TRP 36 1.040 15.526 3.671 1.683 -99.200 -91.000 TRP6 36 1.020 16.629 1.590 1.836 -99.200 -91.000 PHE 42 1.000 20.055 2.865 -2.107 -99.200 -91.000 PHE 46 1.000 6.542 2.577 -0.657 -99.200 -91.000 PHE 47 1.000 7.017 -5.132 -4.006 -99.200 -91.000 TYR 50 0.840 -6.869 -3.724 -4.679 -99.200 -91.000 TRP 58 1.040 -3.007 -11.092 0.586 -99.200 -91.000 TRP6 58 1.020 -3.574 -8.908 1.257 -99.200 -91.000 HIS 60 0.900 2.763 -7.826 -8.185 -99.200 -91.000 HIS 69 0.900 -2.561 2.894 -6.127 -99.200 -91.000 TYR 75 0.840 -18.974 -3.530 -2.051 -99.200 -91.000 TYR 80 0.840 -11.777 -3.918 -1.147 -99.200 -91.000 TRP 94 1.040 10.402 -9.159 -4.486 -99.200 -91.000 TRP6 94 1.020 8.045 -9.253 -4.421 -99.200 -91.000 TRP 97 1.040 3.370 -10.273 1.646 -99.200 -91.000 TRP6 97 1.020 3.643 -8.897 -0.252 -99.200 -91.000 HIS 102 0.900 -8.832 -2.736 9.566 -99.200 -91.000 TRP 106 1.040 -19.988 8.617 1.896 -99.200 -91.000 TRP6 106 1.020 -20.801 9.504 -0.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uc6A16 GLY 1 HA2 0.01 -0.04 0.21 -0.51 4.01 3.68 1uc6A16 GLY 1 HA3 0.00 -0.05 0.15 -0.51 4.01 3.60 1uc6A16 PRO 2 HA 0.01 0.04 0.37 -0.51 4.44 4.36 1uc6A16 PRO 2 HB2 0.03 0.19 -0.02 -0.04 2.28 2.44 1uc6A16 PRO 2 HB3 0.03 -0.07 -0.06 -0.04 2.02 1.89 1uc6A16 PRO 2 HG2 0.04 -0.02 0.13 -0.04 2.03 2.14 1uc6A16 PRO 2 HG3 0.02 0.05 0.07 -0.04 2.03 2.12 1uc6A16 PRO 2 HD2 0.02 0.07 0.16 -0.04 3.68 3.88 1uc6A16 PRO 2 HD3 0.01 0.13 0.17 -0.04 3.65 3.93 1uc6A16 LEU 3 H 0.02 0.13 0.04 -0.55 8.37 8.02 1uc6A16 LEU 3 HA 0.02 0.15 0.88 -0.75 4.35 4.64 1uc6A16 LEU 3 HB2 0.01 0.11 -0.08 -0.04 1.64 1.64 1uc6A16 LEU 3 HB3 0.01 -0.04 0.16 -0.04 1.64 1.73 1uc6A16 LEU 3 HG 0.01 -0.03 -0.17 -0.04 1.64 1.41 1uc6A16 LEU 3 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1uc6A16 LEU 3 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1uc6A16 GLY 4 H 0.02 0.20 -0.01 -0.55 8.43 8.10 1uc6A16 GLY 4 HA2 0.03 -0.01 0.39 -0.51 4.01 3.91 1uc6A16 GLY 4 HA3 0.03 0.07 0.55 -0.51 4.01 4.16 1uc6A16 SER 5 H 0.04 0.51 -0.06 -0.55 8.46 8.41 1uc6A16 SER 5 HA 0.09 0.08 0.53 -0.75 4.49 4.44 1uc6A16 SER 5 HB2 0.06 -0.00 -0.19 -0.04 3.95 3.77 1uc6A16 SER 5 HB3 0.07 -0.09 -0.07 -0.04 3.93 3.80 1uc6A16 VAL 6 H 0.10 0.72 0.36 -0.55 8.24 8.87 1uc6A16 VAL 6 HA 0.07 0.19 0.91 -0.75 4.13 4.54 1uc6A16 VAL 6 HB 0.26 0.02 -0.09 -0.04 2.12 2.27 1uc6A16 VAL 6 HG13 0.06 0.03 -0.15 -0.04 0.97 0.86 1uc6A16 VAL 6 HG23 0.24 -0.02 -0.00 -0.04 0.95 1.13 1uc6A16 LYS 7 H 0.05 0.26 0.14 -0.55 8.42 8.31 1uc6A16 LYS 7 HA -0.18 0.14 1.03 -0.75 4.32 4.56 1uc6A16 LYS 7 HB2 -0.12 0.11 0.01 -0.04 1.87 1.83 1uc6A16 LYS 7 HB3 -0.05 -0.09 -0.17 -0.04 1.79 1.44 1uc6A16 LYS 7 HG2 -0.00 -0.11 0.03 -0.04 1.46 1.34 1uc6A16 LYS 7 HG3 -0.03 0.06 0.01 -0.04 1.46 1.45 1uc6A16 LYS 7 HD2 -0.03 0.02 -0.27 -0.04 1.69 1.37 1uc6A16 LYS 7 HD3 -0.01 0.01 -0.12 -0.04 1.68 1.52 1uc6A16 LYS 7 HE2 -0.05 0.04 -0.05 -0.04 2.99 2.90 1uc6A16 LYS 7 HE3 -0.08 -0.06 -0.04 -0.04 2.99 2.77 1uc6A16 PRO 8 HA -0.55 0.04 0.37 -0.51 4.44 3.79 1uc6A16 PRO 8 HB2 -0.56 0.14 -0.15 -0.04 2.28 1.67 1uc6A16 PRO 8 HB3 -1.22 0.00 0.03 -0.04 2.02 0.79 1uc6A16 PRO 8 HG2 -0.80 -0.02 -0.22 -0.04 2.03 0.95 1uc6A16 PRO 8 HG3 -1.38 0.02 -0.11 -0.04 2.03 0.51 1uc6A16 PRO 8 HD2 -0.44 0.32 -0.03 -0.04 3.68 3.50 1uc6A16 PRO 8 HD3 -0.45 0.04 0.18 -0.04 3.65 3.37 1uc6A16 ASP 9 H 0.01 0.04 0.07 -0.55 8.40 7.97 1uc6A16 ASP 9 HA -0.02 0.19 0.58 -0.75 4.63 4.62 1uc6A16 ASP 9 HB2 0.12 -0.09 0.07 -0.04 2.71 2.76 1uc6A16 ASP 9 HB3 0.05 0.04 -0.02 -0.04 2.70 2.72 1uc6A16 PRO 10 HA -0.04 0.07 0.45 -0.51 4.44 4.41 1uc6A16 PRO 10 HB2 0.02 0.07 0.03 -0.04 2.28 2.36 1uc6A16 PRO 10 HB3 0.00 0.01 0.14 -0.04 2.02 2.13 1uc6A16 PRO 10 HG2 0.02 -0.03 0.11 -0.04 2.03 2.09 1uc6A16 PRO 10 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1uc6A16 PRO 10 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 1uc6A16 PRO 10 HD3 -0.02 0.17 0.18 -0.04 3.65 3.95 1uc6A16 PRO 11 HA 0.11 0.05 0.42 -0.51 4.44 4.50 1uc6A16 PRO 11 HB2 0.05 -0.01 -0.07 -0.04 2.28 2.21 1uc6A16 PRO 11 HB3 0.32 0.08 0.05 -0.04 2.02 2.43 1uc6A16 PRO 11 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.00 1uc6A16 PRO 11 HG3 0.04 0.03 -0.20 -0.04 2.03 1.86 1uc6A16 PRO 11 HD2 -0.03 -0.00 0.30 -0.04 3.68 3.90 1uc6A16 PRO 11 HD3 -0.07 0.19 0.13 -0.04 3.65 3.86 1uc6A16 GLU 12 H 0.12 0.36 0.00 -0.55 8.60 8.54 1uc6A16 GLU 12 HA 0.07 0.19 0.90 -0.75 4.29 4.69 1uc6A16 GLU 12 HB2 0.06 -0.11 0.13 -0.04 2.09 2.13 1uc6A16 GLU 12 HB3 0.06 0.05 0.00 -0.04 1.99 2.06 1uc6A16 GLU 12 HG2 0.08 -0.24 0.01 -0.04 2.34 2.16 1uc6A16 GLU 12 HG3 0.10 0.13 -0.30 -0.04 2.34 2.22 1uc6A16 ASN 13 H 0.06 0.14 0.12 -0.55 8.53 8.30 1uc6A16 ASN 13 HA 0.04 0.03 0.27 -0.75 4.76 4.35 1uc6A16 ASN 13 HB2 0.05 -0.04 -0.21 -0.04 2.88 2.63 1uc6A16 ASN 13 HB3 0.06 0.11 -0.06 -0.04 2.79 2.86 1uc6A16 ASN 13 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 1uc6A16 ASN 13 HD22 -0.00 -0.02 -0.04 -0.04 7.74 7.63 1uc6A16 VAL 14 H 0.08 -0.01 -0.30 -0.55 8.24 7.47 1uc6A16 VAL 14 HA 0.20 0.43 0.96 -0.75 4.13 4.96 1uc6A16 VAL 14 HB 0.10 -0.06 -0.01 -0.04 2.12 2.11 1uc6A16 VAL 14 HG13 0.22 0.02 -0.12 -0.04 0.97 1.04 1uc6A16 VAL 14 HG23 0.10 -0.02 -0.35 -0.04 0.95 0.64 1uc6A16 VAL 15 H 0.11 0.98 0.36 -0.55 8.24 9.14 1uc6A16 VAL 15 HA 0.05 0.07 0.72 -0.75 4.13 4.22 1uc6A16 VAL 15 HB 0.02 0.03 -0.18 -0.04 2.12 1.95 1uc6A16 VAL 15 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.90 1uc6A16 VAL 15 HG23 0.01 -0.01 -0.28 -0.04 0.95 0.63 1uc6A16 ALA 16 H 0.05 0.18 0.02 -0.55 8.40 8.11 1uc6A16 ALA 16 HA 0.08 0.08 0.70 -0.75 4.34 4.45 1uc6A16 ALA 16 HB3 0.10 0.01 -0.09 -0.04 1.41 1.38 1uc6A16 ARG 17 H 0.01 0.51 -0.08 -0.55 8.46 8.36 1uc6A16 ARG 17 HA 0.01 0.25 0.90 -0.75 4.34 4.74 1uc6A16 ARG 17 HB2 -0.02 0.15 0.02 -0.04 1.90 2.01 1uc6A16 ARG 17 HB3 -0.02 -0.11 -0.04 -0.04 1.80 1.59 1uc6A16 ARG 17 HG2 -0.02 0.02 -0.06 -0.04 1.67 1.57 1uc6A16 ARG 17 HG3 -0.00 0.04 0.00 -0.04 1.67 1.67 1uc6A16 ARG 17 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1uc6A16 ARG 17 HD3 -0.01 0.00 -0.08 -0.04 3.22 3.08 1uc6A16 PRO 18 HA 0.03 0.07 0.47 -0.51 4.44 4.50 1uc6A16 PRO 18 HB2 0.07 -0.04 -0.04 -0.04 2.28 2.23 1uc6A16 PRO 18 HB3 0.07 0.26 0.04 -0.04 2.02 2.34 1uc6A16 PRO 18 HG2 0.05 0.01 0.07 -0.04 2.03 2.12 1uc6A16 PRO 18 HG3 0.05 0.02 0.03 -0.04 2.03 2.08 1uc6A16 PRO 18 HD2 0.02 0.08 0.18 -0.04 3.68 3.91 1uc6A16 PRO 18 HD3 0.03 0.25 0.26 -0.04 3.65 4.15 1uc6A16 VAL 19 H 0.03 0.64 0.40 -0.55 8.24 8.76 1uc6A16 VAL 19 HA -0.02 0.14 0.63 -0.75 4.13 4.13 1uc6A16 VAL 19 HB 0.02 0.04 0.29 -0.04 2.12 2.43 1uc6A16 VAL 19 HG13 -0.02 -0.06 -0.03 -0.04 0.97 0.82 1uc6A16 VAL 19 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 1uc6A16 PRO 20 HA -0.23 0.10 0.40 -0.51 4.44 4.20 1uc6A16 PRO 20 HB2 -0.37 0.02 -0.02 -0.04 2.28 1.87 1uc6A16 PRO 20 HB3 -0.23 0.06 0.10 -0.04 2.02 1.91 1uc6A16 PRO 20 HG2 -0.15 -0.01 0.06 -0.04 2.03 1.88 1uc6A16 PRO 20 HG3 -0.12 0.07 0.08 -0.04 2.03 2.02 1uc6A16 PRO 20 HD2 -0.07 0.02 0.27 -0.04 3.68 3.87 1uc6A16 PRO 20 HD3 -0.06 0.42 0.32 -0.04 3.65 4.30 1uc6A16 SER 21 H -0.10 0.09 -0.26 -0.55 8.46 7.65 1uc6A16 SER 21 HA -0.25 0.20 0.69 -0.75 4.49 4.38 1uc6A16 SER 21 HB2 -0.04 0.01 -0.02 -0.04 3.95 3.87 1uc6A16 SER 21 HB3 -0.10 0.03 0.08 -0.04 3.93 3.90 1uc6A16 ASN 22 H 0.13 0.28 -0.47 -0.55 8.53 7.93 1uc6A16 ASN 22 HA 0.19 0.25 0.79 -0.75 4.76 5.24 1uc6A16 ASN 22 HB2 0.04 0.04 -0.19 -0.04 2.88 2.74 1uc6A16 ASN 22 HB3 0.05 -0.07 0.18 -0.04 2.79 2.91 1uc6A16 ASN 22 HD21 0.01 0.01 -0.04 -0.04 7.03 6.98 1uc6A16 ASN 22 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1uc6A16 PRO 23 HA -0.00 0.43 0.48 -0.51 4.44 4.84 1uc6A16 PRO 23 HB2 -0.26 -0.02 0.23 -0.04 2.28 2.19 1uc6A16 PRO 23 HB3 -0.66 -0.01 0.16 -0.04 2.02 1.47 1uc6A16 PRO 23 HG2 -0.05 0.03 -0.01 -0.04 2.03 1.96 1uc6A16 PRO 23 HG3 -0.11 0.04 0.06 -0.04 2.03 1.98 1uc6A16 PRO 23 HD2 0.11 0.08 0.17 -0.04 3.68 4.01 1uc6A16 PRO 23 HD3 0.38 0.18 0.02 -0.04 3.65 4.18 1uc6A16 ARG 24 H 0.04 -0.08 -0.84 -0.55 8.46 7.02 1uc6A16 ARG 24 HA -0.06 0.28 0.68 -0.75 4.34 4.49 1uc6A16 ARG 24 HB2 -0.02 -0.08 -0.26 -0.04 1.90 1.50 1uc6A16 ARG 24 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.69 1uc6A16 ARG 24 HG2 -0.00 0.18 0.04 -0.04 1.67 1.85 1uc6A16 ARG 24 HG3 -0.02 0.46 0.12 -0.04 1.67 2.20 1uc6A16 ARG 24 HD2 0.06 -0.06 0.06 -0.04 3.22 3.24 1uc6A16 ARG 24 HD3 0.00 -0.05 -0.06 -0.04 3.22 3.07 1uc6A16 ARG 25 H 0.02 0.16 0.08 -0.55 8.46 8.16 1uc6A16 ARG 25 HA -0.06 0.34 0.84 -0.75 4.34 4.70 1uc6A16 ARG 25 HB2 0.00 -0.07 0.08 -0.04 1.90 1.87 1uc6A16 ARG 25 HB3 -0.02 -0.05 -0.05 -0.04 1.80 1.64 1uc6A16 ARG 25 HG2 -0.07 0.03 -0.50 -0.04 1.67 1.09 1uc6A16 ARG 25 HG3 -0.04 -0.02 -0.19 -0.04 1.67 1.38 1uc6A16 ARG 25 HD2 -0.03 -0.05 -0.09 -0.04 3.22 3.01 1uc6A16 ARG 25 HD3 -0.06 0.01 -0.16 -0.04 3.22 2.97 1uc6A16 LEU 26 H -0.08 0.78 0.29 -0.55 8.37 8.81 1uc6A16 LEU 26 HA -0.01 0.23 0.92 -0.75 4.35 4.73 1uc6A16 LEU 26 HB2 -0.05 0.00 0.13 -0.04 1.64 1.68 1uc6A16 LEU 26 HB3 0.02 -0.02 -0.17 -0.04 1.64 1.43 1uc6A16 LEU 26 HG -0.06 0.00 -0.37 -0.04 1.64 1.17 1uc6A16 LEU 26 HD13 0.06 0.01 -0.28 -0.04 0.93 0.68 1uc6A16 LEU 26 HD23 0.03 -0.01 -0.52 -0.04 0.89 0.34 1uc6A16 GLU 27 H -0.02 0.99 0.23 -0.55 8.60 9.25 1uc6A16 GLU 27 HA -0.08 0.05 0.58 -0.75 4.29 4.08 1uc6A16 GLU 27 HB2 -0.06 -0.02 0.01 -0.04 2.09 1.98 1uc6A16 GLU 27 HB3 -0.05 0.01 0.19 -0.04 1.99 2.09 1uc6A16 GLU 27 HG2 -0.13 0.03 -0.30 -0.04 2.34 1.90 1uc6A16 GLU 27 HG3 -0.10 -0.03 -0.11 -0.04 2.34 2.06 1uc6A16 VAL 28 H -0.01 0.57 0.01 -0.55 8.24 8.26 1uc6A16 VAL 28 HA 0.09 0.14 0.73 -0.75 4.13 4.33 1uc6A16 VAL 28 HB 0.62 -0.06 0.11 -0.04 2.12 2.75 1uc6A16 VAL 28 HG13 0.37 -0.01 -0.12 -0.04 0.97 1.17 1uc6A16 VAL 28 HG23 0.17 0.02 0.05 -0.04 0.95 1.14 1uc6A16 THR 29 H -0.04 0.78 0.41 -0.55 8.28 8.89 1uc6A16 THR 29 HA -0.79 0.30 1.20 -0.75 4.39 4.34 1uc6A16 THR 29 HB -0.14 0.02 0.11 -0.04 4.32 4.27 1uc6A16 THR 29 HG23 -0.30 0.01 0.03 -0.04 1.22 0.92 1uc6A16 TRP 30 H -0.92 0.62 0.37 -0.55 7.97 7.48 1uc6A16 TRP 30 HA -0.08 0.37 0.47 -0.75 4.62 4.63 1uc6A16 TRP 30 HB2 -0.20 -0.00 0.04 -0.04 3.23 3.03 1uc6A16 TRP 30 HB3 -0.13 -0.05 -0.15 -0.04 3.23 2.85 1uc6A16 TRP 30 HD1 -0.94 -0.03 -0.32 -0.04 7.22 5.90 1uc6A16 TRP 30 HE1 -0.99 0.29 0.13 -0.04 10.20 9.58 1uc6A16 TRP 30 HE3 -0.07 -0.02 -0.51 -0.04 7.59 6.94 1uc6A16 TRP 30 HZ2 -0.16 -0.01 -0.19 -0.04 7.44 7.03 1uc6A16 TRP 30 HZ3 0.02 -0.08 -0.14 -0.04 7.13 6.89 1uc6A16 TRP 30 HH2 0.02 -0.08 -0.08 -0.04 7.19 7.00 1uc6A16 GLN 31 H 0.23 0.48 0.19 -0.55 8.47 8.83 1uc6A16 GLN 31 HA 0.11 0.07 0.66 -0.75 4.36 4.44 1uc6A16 GLN 31 HB2 0.07 -0.01 -0.22 -0.04 2.15 1.96 1uc6A16 GLN 31 HB3 0.10 0.12 -0.05 -0.04 2.02 2.15 1uc6A16 GLN 31 HG2 -0.00 0.09 -0.09 -0.04 2.40 2.36 1uc6A16 GLN 31 HG3 0.03 -0.05 -0.02 -0.04 2.39 2.31 1uc6A16 GLN 31 HE21 -0.04 0.02 0.08 -0.04 6.97 6.98 1uc6A16 GLN 31 HE22 0.01 -0.06 0.07 -0.04 7.69 7.66 1uc6A16 THR 32 H 0.18 0.11 0.14 -0.55 8.28 8.16 1uc6A16 THR 32 HA 0.27 0.08 0.52 -0.75 4.39 4.50 1uc6A16 THR 32 HB 0.22 0.09 0.05 -0.04 4.32 4.64 1uc6A16 THR 32 HG23 0.22 -0.03 -0.01 -0.04 1.22 1.36 1uc6A16 PRO 33 HA 0.09 0.05 0.36 -0.51 4.44 4.44 1uc6A16 PRO 33 HB2 0.12 -0.23 -0.08 -0.04 2.28 2.05 1uc6A16 PRO 33 HB3 0.06 0.32 -0.24 -0.04 2.02 2.13 1uc6A16 PRO 33 HG2 0.22 -0.05 -0.01 -0.04 2.03 2.14 1uc6A16 PRO 33 HG3 -0.02 0.27 0.01 -0.04 2.03 2.25 1uc6A16 PRO 33 HD2 0.02 0.07 0.20 -0.04 3.68 3.92 1uc6A16 PRO 33 HD3 0.04 0.20 0.10 -0.04 3.65 3.96 1uc6A16 SER 34 H 0.08 0.15 0.14 -0.55 8.46 8.28 1uc6A16 SER 34 HA 0.07 0.17 0.33 -0.75 4.49 4.31 1uc6A16 SER 34 HB2 0.04 0.02 -0.02 -0.04 3.95 3.94 1uc6A16 SER 34 HB3 0.04 0.03 0.09 -0.04 3.93 4.05 1uc6A16 THR 35 H 0.10 0.01 -0.34 -0.55 8.28 7.50 1uc6A16 THR 35 HA 0.02 0.11 0.40 -0.75 4.39 4.16 1uc6A16 THR 35 HB 0.14 0.02 -0.04 -0.04 4.32 4.40 1uc6A16 THR 35 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1uc6A16 TRP 36 H 0.20 0.47 -0.87 -0.55 7.97 7.23 1uc6A16 TRP 36 HA -0.06 0.16 0.82 -0.75 4.62 4.79 1uc6A16 TRP 36 HB2 -0.05 -0.17 -0.15 -0.04 3.23 2.82 1uc6A16 TRP 36 HB3 -0.01 0.02 0.02 -0.04 3.23 3.22 1uc6A16 TRP 36 HD1 0.00 -0.01 -0.44 -0.04 7.22 6.74 1uc6A16 TRP 36 HE1 0.05 0.03 -0.02 -0.04 10.20 10.21 1uc6A16 TRP 36 HE3 -0.13 -0.07 -0.12 -0.04 7.59 7.23 1uc6A16 TRP 36 HZ2 -0.74 -0.04 -0.10 -0.04 7.44 6.52 1uc6A16 TRP 36 HZ3 -0.18 0.10 -0.18 -0.04 7.13 6.82 1uc6A16 TRP 36 HH2 -0.36 -0.04 -0.20 -0.04 7.19 6.55 1uc6A16 PRO 37 HA 0.07 0.12 0.39 -0.51 4.44 4.51 1uc6A16 PRO 37 HB2 -0.01 -0.21 0.18 -0.04 2.28 2.20 1uc6A16 PRO 37 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 1uc6A16 PRO 37 HG2 -0.12 -0.00 0.07 -0.04 2.03 1.93 1uc6A16 PRO 37 HG3 -0.07 0.09 -0.01 -0.04 2.03 2.00 1uc6A16 PRO 37 HD2 -0.38 0.07 0.13 -0.04 3.68 3.46 1uc6A16 PRO 37 HD3 -0.23 0.29 -0.07 -0.04 3.65 3.60 1uc6A16 ASP 38 H 0.03 0.10 0.09 -0.55 8.40 8.07 1uc6A16 ASP 38 HA 0.12 0.25 0.78 -0.75 4.63 5.03 1uc6A16 ASP 38 HB2 0.06 0.06 0.08 -0.04 2.71 2.88 1uc6A16 ASP 38 HB3 0.08 -0.00 0.17 -0.04 2.70 2.91 1uc6A16 PRO 39 HA 0.33 0.30 0.57 -0.51 4.44 5.13 1uc6A16 PRO 39 HB2 0.14 0.01 0.17 -0.04 2.28 2.56 1uc6A16 PRO 39 HB3 0.18 0.07 0.05 -0.04 2.02 2.29 1uc6A16 PRO 39 HG2 0.13 0.01 -0.02 -0.04 2.03 2.11 1uc6A16 PRO 39 HG3 0.16 0.07 0.07 -0.04 2.03 2.29 1uc6A16 PRO 39 HD2 0.12 0.01 0.19 -0.04 3.68 3.95 1uc6A16 PRO 39 HD3 0.15 0.41 0.34 -0.04 3.65 4.50 1uc6A16 GLU 40 H 0.14 -0.01 -0.37 -0.55 8.60 7.81 1uc6A16 GLU 40 HA 0.07 0.25 0.73 -0.75 4.29 4.59 1uc6A16 GLU 40 HB2 0.06 0.01 0.01 -0.04 2.09 2.14 1uc6A16 GLU 40 HB3 0.05 -0.03 0.01 -0.04 1.99 1.98 1uc6A16 GLU 40 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.29 1uc6A16 GLU 40 HG3 0.03 0.02 -0.06 -0.04 2.34 2.29 1uc6A16 SER 41 H 0.11 0.01 -0.08 -0.55 8.46 7.95 1uc6A16 SER 41 HA -0.03 0.11 0.43 -0.75 4.49 4.25 1uc6A16 SER 41 HB2 0.13 0.08 0.02 -0.04 3.95 4.13 1uc6A16 SER 41 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 1uc6A16 PHE 42 H 0.27 -0.01 -0.74 -0.55 8.34 7.30 1uc6A16 PHE 42 HA 0.13 0.17 0.75 -0.75 4.62 4.92 1uc6A16 PHE 42 HB2 0.55 0.06 0.03 -0.04 3.15 3.76 1uc6A16 PHE 42 HB3 0.60 -0.02 -0.00 -0.04 3.06 3.60 1uc6A16 PHE 42 HD2 0.14 -0.07 -0.11 -0.04 7.28 7.20 1uc6A16 PHE 42 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.31 1uc6A16 PHE 42 HZ 0.00 0.00 -0.03 -0.04 7.32 7.26 1uc6A16 PRO 43 HA 0.05 0.36 0.51 -0.51 4.44 4.85 1uc6A16 PRO 43 HB2 -0.01 0.02 0.14 -0.04 2.28 2.39 1uc6A16 PRO 43 HB3 0.02 0.08 0.13 -0.04 2.02 2.20 1uc6A16 PRO 43 HG2 0.01 -0.26 0.17 -0.04 2.03 1.91 1uc6A16 PRO 43 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1uc6A16 PRO 43 HD2 -0.02 0.03 0.09 -0.04 3.68 3.75 1uc6A16 PRO 43 HD3 0.00 0.38 -0.25 -0.04 3.65 3.74 1uc6A16 LEU 44 H -0.03 0.31 0.38 -0.55 8.37 8.48 1uc6A16 LEU 44 HA -0.38 0.03 0.45 -0.75 4.35 3.70 1uc6A16 LEU 44 HB2 -0.21 0.01 0.19 -0.04 1.64 1.59 1uc6A16 LEU 44 HB3 -0.66 -0.00 -0.09 -0.04 1.64 0.85 1uc6A16 LEU 44 HG -0.82 -0.04 -0.11 -0.04 1.64 0.64 1uc6A16 LEU 44 HD13 -1.03 0.03 -0.12 -0.04 0.93 -0.23 1uc6A16 LEU 44 HD23 -0.63 -0.01 -0.05 -0.04 0.89 0.16 1uc6A16 LYS 45 H -0.45 0.84 0.41 -0.55 8.42 8.67 1uc6A16 LYS 45 HA -0.24 0.27 0.71 -0.75 4.32 4.31 1uc6A16 LYS 45 HB2 -0.37 0.21 0.09 -0.04 1.87 1.75 1uc6A16 LYS 45 HB3 -0.62 -0.11 -0.13 -0.04 1.79 0.89 1uc6A16 LYS 45 HG2 -0.10 0.05 -0.12 -0.04 1.46 1.26 1uc6A16 LYS 45 HG3 -0.10 -0.01 -0.06 -0.04 1.46 1.26 1uc6A16 LYS 45 HD2 0.00 0.04 -0.10 -0.04 1.69 1.60 1uc6A16 LYS 45 HD3 0.09 -0.07 -0.14 -0.04 1.68 1.51 1uc6A16 LYS 45 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.88 1uc6A16 LYS 45 HE3 0.03 0.04 -0.01 -0.04 2.99 3.00 1uc6A16 PHE 46 H -0.14 0.61 0.30 -0.55 8.34 8.56 1uc6A16 PHE 46 HA -0.60 0.39 1.17 -0.75 4.62 4.82 1uc6A16 PHE 46 HB2 -0.11 -0.06 0.16 -0.04 3.15 3.11 1uc6A16 PHE 46 HB3 -0.57 -0.05 -0.02 -0.04 3.06 2.38 1uc6A16 PHE 46 HD2 -0.29 0.05 -0.10 -0.04 7.28 6.90 1uc6A16 PHE 46 HE2 -0.10 -0.04 -0.14 -0.04 7.38 7.05 1uc6A16 PHE 46 HZ -0.01 -0.05 -0.28 -0.04 7.32 6.95 1uc6A16 PHE 47 H -0.41 0.60 0.17 -0.55 8.34 8.14 1uc6A16 PHE 47 HA 0.03 0.17 0.84 -0.75 4.62 4.90 1uc6A16 PHE 47 HB2 0.19 -0.08 0.09 -0.04 3.15 3.31 1uc6A16 PHE 47 HB3 0.26 0.01 -0.08 -0.04 3.06 3.21 1uc6A16 PHE 47 HD2 -0.24 -0.03 -0.21 -0.04 7.28 6.76 1uc6A16 PHE 47 HE2 -0.72 0.01 -0.20 -0.04 7.38 6.43 1uc6A16 PHE 47 HZ -1.09 0.03 -0.17 -0.04 7.32 6.05 1uc6A16 LEU 48 H 0.13 0.77 0.35 -0.55 8.37 9.08 1uc6A16 LEU 48 HA -0.03 0.30 1.00 -0.75 4.35 4.86 1uc6A16 LEU 48 HB2 -0.06 0.03 -0.04 -0.04 1.64 1.52 1uc6A16 LEU 48 HB3 0.08 -0.05 0.18 -0.04 1.64 1.81 1uc6A16 LEU 48 HG 0.21 0.06 -0.24 -0.04 1.64 1.64 1uc6A16 LEU 48 HD13 0.35 0.00 -0.08 -0.04 0.93 1.16 1uc6A16 LEU 48 HD23 0.36 -0.04 -0.18 -0.04 0.89 0.99 1uc6A16 ARG 49 H -0.02 0.67 0.26 -0.55 8.46 8.80 1uc6A16 ARG 49 HA 0.17 0.03 0.82 -0.75 4.34 4.60 1uc6A16 ARG 49 HB2 -0.77 -0.06 0.05 -0.04 1.90 1.07 1uc6A16 ARG 49 HB3 -0.27 0.27 0.17 -0.04 1.80 1.93 1uc6A16 ARG 49 HG2 -0.49 -0.04 -0.32 -0.04 1.67 0.77 1uc6A16 ARG 49 HG3 -0.81 0.17 0.12 -0.04 1.67 1.11 1uc6A16 ARG 49 HD2 -2.91 -0.01 -0.10 -0.04 3.22 0.17 1uc6A16 ARG 49 HD3 -2.65 -0.07 -0.02 -0.04 3.22 0.43 1uc6A16 TYR 50 H 0.09 0.15 0.05 -0.55 8.29 8.03 1uc6A16 TYR 50 HA 0.37 0.30 0.98 -0.75 4.56 5.45 1uc6A16 TYR 50 HB2 0.48 0.01 -0.09 -0.04 3.06 3.42 1uc6A16 TYR 50 HB3 0.29 0.02 -0.15 -0.04 2.98 3.11 1uc6A16 TYR 50 HD2 0.42 -0.01 -0.12 -0.04 7.15 7.40 1uc6A16 TYR 50 HE2 0.20 0.04 -0.02 -0.04 6.85 7.04 1uc6A16 ARG 51 H 0.15 0.76 0.15 -0.55 8.46 8.97 1uc6A16 ARG 51 HA -0.45 0.41 0.86 -0.75 4.34 4.41 1uc6A16 ARG 51 HB2 -2.37 -0.05 -0.04 -0.04 1.90 -0.60 1uc6A16 ARG 51 HB3 -0.91 -0.06 0.15 -0.04 1.80 0.94 1uc6A16 ARG 51 HG2 -0.60 -0.02 -0.27 -0.04 1.67 0.75 1uc6A16 ARG 51 HG3 -0.77 0.09 -0.31 -0.04 1.67 0.65 1uc6A16 ARG 51 HD2 -0.78 0.07 -0.33 -0.04 3.22 2.14 1uc6A16 ARG 51 HD3 -2.28 -0.02 -0.23 -0.04 3.22 0.66 1uc6A16 PRO 52 HA -0.85 0.27 0.62 -0.51 4.44 3.96 1uc6A16 PRO 52 HB2 -0.31 -0.17 0.09 -0.04 2.28 1.85 1uc6A16 PRO 52 HB3 -1.14 0.12 0.14 -0.04 2.02 1.10 1uc6A16 PRO 52 HG2 -0.30 -0.21 0.24 -0.04 2.03 1.72 1uc6A16 PRO 52 HG3 -0.27 0.14 0.14 -0.04 2.03 2.00 1uc6A16 PRO 52 HD2 -0.40 0.20 0.42 -0.04 3.68 3.87 1uc6A16 PRO 52 HD3 -0.50 0.37 0.26 -0.04 3.65 3.75 1uc6A16 LEU 53 H -0.15 0.85 0.33 -0.55 8.37 8.85 1uc6A16 LEU 53 HA -0.17 0.08 0.36 -0.75 4.35 3.87 1uc6A16 LEU 53 HB2 -0.04 0.08 0.19 -0.04 1.64 1.83 1uc6A16 LEU 53 HB3 -0.06 0.00 0.11 -0.04 1.64 1.65 1uc6A16 LEU 53 HG -0.11 0.01 0.06 -0.04 1.64 1.56 1uc6A16 LEU 53 HD13 -0.10 0.03 -0.05 -0.04 0.93 0.76 1uc6A16 LEU 53 HD23 -0.08 -0.01 0.02 -0.04 0.89 0.77 1uc6A16 ILE 54 H -0.14 -0.06 -0.79 -0.55 8.25 6.71 1uc6A16 ILE 54 HA -0.06 0.23 0.82 -0.75 4.18 4.41 1uc6A16 ILE 54 HB -0.07 0.04 -0.07 -0.04 1.89 1.75 1uc6A16 ILE 54 HG12 0.05 -0.01 -0.08 -0.04 1.49 1.40 1uc6A16 ILE 54 HG13 -0.08 -0.11 -0.04 -0.04 1.21 0.94 1uc6A16 ILE 54 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.85 1uc6A16 ILE 54 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.71 1uc6A16 LEU 55 H -0.18 0.13 -0.04 -0.55 8.37 7.74 1uc6A16 LEU 55 HA -0.11 0.23 0.91 -0.75 4.35 4.63 1uc6A16 LEU 55 HB2 -0.19 -0.02 0.15 -0.04 1.64 1.54 1uc6A16 LEU 55 HB3 -0.14 0.02 0.00 -0.04 1.64 1.48 1uc6A16 LEU 55 HG -0.09 0.01 0.00 -0.04 1.64 1.52 1uc6A16 LEU 55 HD13 -0.08 0.06 -0.09 -0.04 0.93 0.78 1uc6A16 LEU 55 HD23 -0.11 -0.02 -0.06 -0.04 0.89 0.65 1uc6A16 ASP 56 H -0.25 0.52 0.19 -0.55 8.40 8.31 1uc6A16 ASP 56 HA -0.35 0.02 0.21 -0.75 4.63 3.75 1uc6A16 ASP 56 HB2 -0.17 -0.01 -0.27 -0.04 2.71 2.23 1uc6A16 ASP 56 HB3 -0.16 0.13 0.12 -0.04 2.70 2.75 1uc6A16 GLN 57 H -0.32 0.10 -0.05 -0.55 8.47 7.64 1uc6A16 GLN 57 HA -0.20 0.18 0.94 -0.75 4.36 4.52 1uc6A16 GLN 57 HB2 -0.15 -0.08 -0.01 -0.04 2.15 1.87 1uc6A16 GLN 57 HB3 -0.09 0.07 0.01 -0.04 2.02 1.97 1uc6A16 GLN 57 HG2 -0.07 -0.03 -0.00 -0.04 2.40 2.25 1uc6A16 GLN 57 HG3 -0.12 0.20 -0.41 -0.04 2.39 2.01 1uc6A16 GLN 57 HE21 -0.10 0.49 -0.03 -0.04 6.97 7.29 1uc6A16 GLN 57 HE22 -0.08 -0.08 0.01 -0.04 7.69 7.50 1uc6A16 TRP 58 H 0.01 0.14 0.12 -0.55 7.97 7.68 1uc6A16 TRP 58 HA -0.20 0.08 0.58 -0.75 4.62 4.33 1uc6A16 TRP 58 HB2 -0.15 -0.00 0.09 -0.04 3.23 3.12 1uc6A16 TRP 58 HB3 -0.23 0.11 -0.01 -0.04 3.23 3.07 1uc6A16 TRP 58 HD1 -0.17 0.01 -0.03 -0.04 7.22 6.99 1uc6A16 TRP 58 HE1 -0.17 0.01 -0.06 -0.04 10.20 9.94 1uc6A16 TRP 58 HE3 -0.20 -0.18 -0.05 -0.04 7.59 7.12 1uc6A16 TRP 58 HZ2 -0.11 0.00 -0.08 -0.04 7.44 7.21 1uc6A16 TRP 58 HZ3 -0.06 0.09 -0.40 -0.04 7.13 6.71 1uc6A16 TRP 58 HH2 -0.05 -0.00 -0.15 -0.04 7.19 6.94 1uc6A16 GLN 59 H 0.34 0.04 0.15 -0.55 8.47 8.45 1uc6A16 GLN 59 HA 0.03 0.25 0.89 -0.75 4.36 4.78 1uc6A16 GLN 59 HB2 -0.32 -0.14 0.10 -0.04 2.15 1.75 1uc6A16 GLN 59 HB3 0.05 0.08 0.12 -0.04 2.02 2.22 1uc6A16 GLN 59 HG2 -0.54 0.00 0.03 -0.04 2.40 1.85 1uc6A16 GLN 59 HG3 -0.02 -0.04 0.09 -0.04 2.39 2.38 1uc6A16 GLN 59 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.87 1uc6A16 GLN 59 HE22 -0.07 0.00 -0.06 -0.04 7.69 7.52 1uc6A16 HIS 60 H 0.15 0.15 0.05 -0.55 8.41 8.22 1uc6A16 HIS 60 HA 0.06 0.18 0.62 -0.75 4.63 4.72 1uc6A16 HIS 60 HB2 0.06 0.08 -0.18 -0.04 3.26 3.18 1uc6A16 HIS 60 HB3 0.08 -0.02 0.09 -0.04 3.20 3.30 1uc6A16 HIS 60 HD2 0.18 0.02 -0.25 -0.04 6.97 6.87 1uc6A16 HIS 60 HE1 0.15 0.01 -0.04 -0.04 7.75 7.82 1uc6A16 VAL 61 H 0.19 0.72 0.13 -0.55 8.24 8.74 1uc6A16 VAL 61 HA 0.02 0.14 0.95 -0.75 4.13 4.48 1uc6A16 VAL 61 HB 0.14 0.03 0.25 -0.04 2.12 2.50 1uc6A16 VAL 61 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.80 1uc6A16 VAL 61 HG23 0.35 -0.02 -0.07 -0.04 0.95 1.17 1uc6A16 GLU 62 H -0.08 0.22 0.09 -0.55 8.60 8.28 1uc6A16 GLU 62 HA 0.19 0.20 0.74 -0.75 4.29 4.67 1uc6A16 GLU 62 HB2 -0.06 0.01 0.04 -0.04 2.09 2.04 1uc6A16 GLU 62 HB3 0.05 -0.03 0.13 -0.04 1.99 2.10 1uc6A16 GLU 62 HG2 0.16 0.02 -0.18 -0.04 2.34 2.30 1uc6A16 GLU 62 HG3 0.54 0.02 -0.14 -0.04 2.34 2.72 1uc6A16 LEU 63 H 0.02 0.91 0.35 -0.55 8.37 9.10 1uc6A16 LEU 63 HA 0.02 -0.01 0.62 -0.75 4.35 4.23 1uc6A16 LEU 63 HB2 0.16 0.12 0.30 -0.04 1.64 2.18 1uc6A16 LEU 63 HB3 0.18 -0.24 0.12 -0.04 1.64 1.66 1uc6A16 LEU 63 HG -0.14 -0.05 -0.11 -0.04 1.64 1.29 1uc6A16 LEU 63 HD13 0.06 0.05 -0.03 -0.04 0.93 0.97 1uc6A16 LEU 63 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1uc6A16 SER 64 H 0.04 0.13 0.23 -0.55 8.46 8.33 1uc6A16 SER 64 HA 0.00 0.15 0.49 -0.75 4.49 4.38 1uc6A16 SER 64 HB2 0.04 -0.01 -0.00 -0.04 3.95 3.93 1uc6A16 SER 64 HB3 0.02 0.04 0.07 -0.04 3.93 4.02 1uc6A16 ASN 65 H 0.08 -0.06 -0.03 -0.55 8.53 7.98 1uc6A16 ASN 65 HA 0.13 0.29 0.45 -0.75 4.76 4.88 1uc6A16 ASN 65 HB2 0.05 -0.07 -0.29 -0.04 2.88 2.54 1uc6A16 ASN 65 HB3 0.05 -0.05 0.14 -0.04 2.79 2.89 1uc6A16 ASN 65 HD21 0.04 0.58 0.22 -0.04 7.03 7.83 1uc6A16 ASN 65 HD22 0.05 -0.03 0.08 -0.04 7.74 7.80 1uc6A16 GLY 66 H 0.18 0.09 -0.04 -0.55 8.43 8.11 1uc6A16 GLY 66 HA2 0.03 0.14 0.83 -0.51 4.01 4.50 1uc6A16 GLY 66 HA3 0.11 0.00 0.25 -0.51 4.01 3.86 1uc6A16 THR 67 H -0.15 0.09 0.18 -0.55 8.28 7.84 1uc6A16 THR 67 HA -0.74 0.24 0.81 -0.75 4.39 3.94 1uc6A16 THR 67 HB -0.39 0.09 0.06 -0.04 4.32 4.04 1uc6A16 THR 67 HG23 -0.05 0.00 -0.07 -0.04 1.22 1.06 1uc6A16 ALA 68 H -0.36 -0.05 0.06 -0.55 8.40 7.51 1uc6A16 ALA 68 HA -0.71 0.36 0.98 -0.75 4.34 4.22 1uc6A16 ALA 68 HB3 -0.25 0.00 0.05 -0.04 1.41 1.18 1uc6A16 HIS 69 H -0.68 0.79 0.04 -0.55 8.41 8.02 1uc6A16 HIS 69 HA -0.08 0.08 0.73 -0.75 4.63 4.61 1uc6A16 HIS 69 HB2 0.33 0.03 -0.03 -0.04 3.26 3.55 1uc6A16 HIS 69 HB3 0.25 0.01 0.20 -0.04 3.20 3.61 1uc6A16 HIS 69 HD2 0.10 -0.01 -0.05 -0.04 6.97 6.97 1uc6A16 HIS 69 HE1 0.05 0.00 -0.06 -0.04 7.75 7.70 1uc6A16 THR 70 H -0.15 0.32 0.04 -0.55 8.28 7.93 1uc6A16 THR 70 HA -0.12 0.25 0.61 -0.75 4.39 4.38 1uc6A16 THR 70 HB -0.11 -0.02 0.15 -0.04 4.32 4.29 1uc6A16 THR 70 HG23 -0.08 -0.00 -0.20 -0.04 1.22 0.90 1uc6A16 ILE 71 H -0.17 0.66 0.38 -0.55 8.25 8.57 1uc6A16 ILE 71 HA -0.28 0.09 0.67 -0.75 4.18 3.91 1uc6A16 ILE 71 HB -0.27 -0.15 -0.02 -0.04 1.89 1.42 1uc6A16 ILE 71 HG12 -0.14 0.10 0.06 -0.04 1.49 1.47 1uc6A16 ILE 71 HG13 -0.11 0.13 0.32 -0.04 1.21 1.51 1uc6A16 ILE 71 HG23 -0.36 0.01 -0.02 -0.04 0.93 0.51 1uc6A16 ILE 71 HD13 -0.13 -0.01 -0.03 -0.04 0.88 0.67 1uc6A16 THR 72 H -0.12 0.21 0.17 -0.55 8.28 8.00 1uc6A16 THR 72 HA -0.07 0.28 0.59 -0.75 4.39 4.43 1uc6A16 THR 72 HB -0.03 0.02 0.06 -0.04 4.32 4.34 1uc6A16 THR 72 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 1uc6A16 ASP 73 H -0.14 0.00 -0.55 -0.55 8.40 7.17 1uc6A16 ASP 73 HA 0.01 0.19 0.76 -0.75 4.63 4.84 1uc6A16 ASP 73 HB2 -0.03 -0.08 0.02 -0.04 2.71 2.58 1uc6A16 ASP 73 HB3 -0.12 0.01 -0.06 -0.04 2.70 2.49 1uc6A16 ALA 74 H -0.16 0.28 -0.24 -0.55 8.40 7.73 1uc6A16 ALA 74 HA -1.03 0.09 0.70 -0.75 4.34 3.34 1uc6A16 ALA 74 HB3 -0.30 0.01 -0.10 -0.04 1.41 0.98 1uc6A16 TYR 75 H -1.10 0.15 0.12 -0.55 8.29 6.91 1uc6A16 TYR 75 HA -0.09 0.15 0.72 -0.75 4.56 4.58 1uc6A16 TYR 75 HB2 0.19 0.06 0.09 -0.04 3.06 3.35 1uc6A16 TYR 75 HB3 0.26 0.06 0.18 -0.04 2.98 3.44 1uc6A16 TYR 75 HD2 0.04 0.05 -0.04 -0.04 7.15 7.16 1uc6A16 TYR 75 HE2 -0.00 0.06 -0.05 -0.04 6.85 6.81 1uc6A16 ALA 76 H -0.30 0.32 0.17 -0.55 8.40 8.03 1uc6A16 ALA 76 HA -0.12 0.10 0.29 -0.75 4.34 3.85 1uc6A16 ALA 76 HB3 -0.23 0.01 -0.31 -0.04 1.41 0.83 1uc6A16 GLY 77 H -1.07 -0.01 -0.37 -0.55 8.43 6.45 1uc6A16 GLY 77 HA2 -0.23 0.16 0.57 -0.51 4.01 4.01 1uc6A16 GLY 77 HA3 -0.52 -0.01 0.23 -0.51 4.01 3.20 1uc6A16 LYS 78 H 0.04 0.32 -0.37 -0.55 8.42 7.86 1uc6A16 LYS 78 HA 0.09 0.11 0.62 -0.75 4.32 4.38 1uc6A16 LYS 78 HB2 0.36 -0.05 -0.31 -0.04 1.87 1.83 1uc6A16 LYS 78 HB3 0.24 -0.06 -0.06 -0.04 1.79 1.87 1uc6A16 LYS 78 HG2 0.06 -0.07 -0.14 -0.04 1.46 1.26 1uc6A16 LYS 78 HG3 0.06 -0.05 0.08 -0.04 1.46 1.50 1uc6A16 LYS 78 HD2 0.12 0.15 -0.08 -0.04 1.69 1.84 1uc6A16 LYS 78 HD3 0.06 -0.03 -0.05 -0.04 1.68 1.62 1uc6A16 LYS 78 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1uc6A16 LYS 78 HE3 0.03 -0.08 0.07 -0.04 2.99 2.97 1uc6A16 GLU 79 H 0.07 0.11 0.09 -0.55 8.60 8.32 1uc6A16 GLU 79 HA 0.16 0.21 0.37 -0.75 4.29 4.28 1uc6A16 GLU 79 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 1uc6A16 GLU 79 HB3 -0.00 -0.07 0.03 -0.04 1.99 1.91 1uc6A16 GLU 79 HG2 -0.09 -0.03 -0.15 -0.04 2.34 2.03 1uc6A16 GLU 79 HG3 0.17 0.02 -0.12 -0.04 2.34 2.36 1uc6A16 TYR 80 H 0.29 0.79 0.35 -0.55 8.29 9.17 1uc6A16 TYR 80 HA 0.07 0.15 0.80 -0.75 4.56 4.83 1uc6A16 TYR 80 HB2 0.13 0.11 0.11 -0.04 3.06 3.37 1uc6A16 TYR 80 HB3 0.19 -0.04 -0.13 -0.04 2.98 2.96 1uc6A16 TYR 80 HD2 0.27 0.15 -0.24 -0.04 7.15 7.28 1uc6A16 TYR 80 HE2 0.33 0.05 0.04 -0.04 6.85 7.23 1uc6A16 ILE 81 H -0.01 0.63 0.11 -0.55 8.25 8.44 1uc6A16 ILE 81 HA 0.26 0.06 0.70 -0.75 4.18 4.44 1uc6A16 ILE 81 HB 0.12 -0.01 -0.01 -0.04 1.89 1.94 1uc6A16 ILE 81 HG12 0.26 -0.00 -0.15 -0.04 1.49 1.56 1uc6A16 ILE 81 HG13 0.32 0.04 -0.50 -0.04 1.21 1.02 1uc6A16 ILE 81 HG23 -0.18 0.04 0.11 -0.04 0.93 0.86 1uc6A16 ILE 81 HD13 0.23 -0.00 -0.24 -0.04 0.88 0.83 1uc6A16 ILE 82 H 0.26 0.75 0.11 -0.55 8.25 8.81 1uc6A16 ILE 82 HA 0.40 0.35 1.18 -0.75 4.18 5.35 1uc6A16 ILE 82 HB 0.22 0.04 0.23 -0.04 1.89 2.34 1uc6A16 ILE 82 HG12 0.36 -0.08 -0.11 -0.04 1.49 1.61 1uc6A16 ILE 82 HG13 0.33 -0.02 -0.27 -0.04 1.21 1.20 1uc6A16 ILE 82 HG23 0.25 -0.01 -0.20 -0.04 0.93 0.92 1uc6A16 ILE 82 HD13 0.20 -0.01 -0.03 -0.04 0.88 0.99 1uc6A16 GLN 83 H 0.15 0.51 0.29 -0.55 8.47 8.87 1uc6A16 GLN 83 HA 0.05 0.27 0.89 -0.75 4.36 4.82 1uc6A16 GLN 83 HB2 -0.14 -0.04 -0.04 -0.04 2.15 1.89 1uc6A16 GLN 83 HB3 -0.85 -0.04 0.09 -0.04 2.02 1.18 1uc6A16 GLN 83 HG2 -0.14 -0.06 -0.19 -0.04 2.40 1.96 1uc6A16 GLN 83 HG3 0.04 0.09 -0.33 -0.04 2.39 2.14 1uc6A16 GLN 83 HE21 0.19 0.01 -0.10 -0.04 6.97 7.04 1uc6A16 GLN 83 HE22 -0.25 -0.03 -0.09 -0.04 7.69 7.28 1uc6A16 VAL 84 H 0.00 0.71 0.33 -0.55 8.24 8.73 1uc6A16 VAL 84 HA -0.12 0.43 1.11 -0.75 4.13 4.79 1uc6A16 VAL 84 HB -0.18 -0.04 0.13 -0.04 2.12 1.99 1uc6A16 VAL 84 HG13 -0.86 -0.01 -0.09 -0.04 0.97 -0.03 1uc6A16 VAL 84 HG23 -0.24 -0.03 -0.24 -0.04 0.95 0.40 1uc6A16 ALA 85 H 0.01 0.45 0.34 -0.55 8.40 8.66 1uc6A16 ALA 85 HA -0.04 0.13 0.90 -0.75 4.34 4.58 1uc6A16 ALA 85 HB3 0.18 0.07 -0.06 -0.04 1.41 1.57 1uc6A16 ALA 86 H -0.29 0.23 0.20 -0.55 8.40 7.99 1uc6A16 ALA 86 HA -0.96 0.45 1.09 -0.75 4.34 4.17 1uc6A16 ALA 86 HB3 -0.72 -0.01 -0.06 -0.04 1.41 0.58 1uc6A16 LYS 87 H -0.83 0.50 0.28 -0.55 8.42 7.83 1uc6A16 LYS 87 HA -0.42 0.09 0.63 -0.75 4.32 3.86 1uc6A16 LYS 87 HB2 -0.41 0.04 -0.01 -0.04 1.87 1.45 1uc6A16 LYS 87 HB3 -0.64 -0.05 -0.14 -0.04 1.79 0.92 1uc6A16 LYS 87 HG2 -0.18 0.04 -0.15 -0.04 1.46 1.12 1uc6A16 LYS 87 HG3 -0.23 -0.00 -0.55 -0.04 1.46 0.65 1uc6A16 LYS 87 HD2 -0.29 -0.09 -0.15 -0.04 1.69 1.11 1uc6A16 LYS 87 HD3 -0.11 -0.03 -0.18 -0.04 1.68 1.32 1uc6A16 LYS 87 HE2 0.04 0.12 -0.02 -0.04 2.99 3.09 1uc6A16 LYS 87 HE3 0.21 0.06 -0.08 -0.04 2.99 3.13 1uc6A16 ASP 88 H -0.22 0.16 0.20 -0.55 8.40 7.99 1uc6A16 ASP 88 HA -0.15 0.22 0.42 -0.75 4.63 4.37 1uc6A16 ASP 88 HB2 0.06 0.07 -0.02 -0.04 2.71 2.78 1uc6A16 ASP 88 HB3 0.05 0.03 -0.24 -0.04 2.70 2.50 1uc6A16 ASN 89 H -0.01 0.25 0.20 -0.55 8.53 8.43 1uc6A16 ASN 89 HA -0.02 0.17 0.63 -0.75 4.76 4.80 1uc6A16 ASN 89 HB2 -0.03 0.25 0.18 -0.04 2.88 3.24 1uc6A16 ASN 89 HB3 -0.00 -0.07 0.06 -0.04 2.79 2.74 1uc6A16 ASN 89 HD21 -0.02 0.12 -0.01 -0.04 7.03 7.08 1uc6A16 ASN 89 HD22 0.01 -0.07 0.01 -0.04 7.74 7.65 1uc6A16 GLU 90 H 0.03 -0.02 -0.01 -0.55 8.60 8.06 1uc6A16 GLU 90 HA 0.02 0.24 0.80 -0.75 4.29 4.60 1uc6A16 GLU 90 HB2 0.01 -0.06 0.13 -0.04 2.09 2.13 1uc6A16 GLU 90 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 1uc6A16 GLU 90 HG2 -0.00 -0.09 -0.08 -0.04 2.34 2.12 1uc6A16 GLU 90 HG3 -0.05 0.06 0.05 -0.04 2.34 2.36 1uc6A16 ILE 91 H 0.09 0.02 -0.07 -0.55 8.25 7.74 1uc6A16 ILE 91 HA 0.07 0.29 0.86 -0.75 4.18 4.64 1uc6A16 ILE 91 HB 0.13 -0.12 0.32 -0.04 1.89 2.18 1uc6A16 ILE 91 HG12 0.07 0.07 -0.05 -0.04 1.49 1.54 1uc6A16 ILE 91 HG13 0.08 -0.19 0.02 -0.04 1.21 1.07 1uc6A16 ILE 91 HG23 0.06 0.03 -0.03 -0.04 0.93 0.95 1uc6A16 ILE 91 HD13 0.26 0.02 0.03 -0.04 0.88 1.15 1uc6A16 GLY 92 H 0.06 0.27 -0.54 -0.55 8.43 7.67 1uc6A16 GLY 92 HA2 -0.00 0.10 0.81 -0.51 4.01 4.40 1uc6A16 GLY 92 HA3 -0.02 0.40 0.25 -0.51 4.01 4.13 1uc6A16 THR 93 H -0.01 0.78 0.30 -0.55 8.28 8.81 1uc6A16 THR 93 HA 0.11 0.08 0.60 -0.75 4.39 4.42 1uc6A16 THR 93 HB 0.01 -0.04 -0.46 -0.04 4.32 3.79 1uc6A16 THR 93 HG23 0.03 0.04 -0.19 -0.04 1.22 1.06 1uc6A16 TRP 94 H 0.29 0.11 0.11 -0.55 7.97 7.93 1uc6A16 TRP 94 HA -0.05 0.06 0.54 -0.75 4.62 4.41 1uc6A16 TRP 94 HB2 -0.13 -0.06 0.16 -0.04 3.23 3.17 1uc6A16 TRP 94 HB3 -0.24 0.07 -0.01 -0.04 3.23 3.00 1uc6A16 TRP 94 HD1 -0.04 0.06 -0.02 -0.04 7.22 7.18 1uc6A16 TRP 94 HE1 -0.04 0.00 -0.05 -0.04 10.20 10.07 1uc6A16 TRP 94 HE3 -0.58 0.10 -0.08 -0.04 7.59 6.98 1uc6A16 TRP 94 HZ2 -0.32 -0.02 -0.07 -0.04 7.44 6.99 1uc6A16 TRP 94 HZ3 -0.52 -0.02 -0.08 -0.04 7.13 6.47 1uc6A16 TRP 94 HH2 -0.70 -0.03 -0.09 -0.04 7.19 6.33 1uc6A16 SER 95 H -0.20 0.23 0.29 -0.55 8.46 8.24 1uc6A16 SER 95 HA -0.11 0.08 0.56 -0.75 4.49 4.26 1uc6A16 SER 95 HB2 -0.22 -0.05 0.11 -0.04 3.95 3.76 1uc6A16 SER 95 HB3 -0.15 -0.04 0.15 -0.04 3.93 3.84 1uc6A16 ASP 96 H -0.15 0.10 0.11 -0.55 8.40 7.91 1uc6A16 ASP 96 HA -0.45 0.12 0.51 -0.75 4.63 4.05 1uc6A16 ASP 96 HB2 -0.10 0.01 0.08 -0.04 2.71 2.65 1uc6A16 ASP 96 HB3 -0.07 0.07 -0.14 -0.04 2.70 2.52 1uc6A16 TRP 97 H -0.28 0.10 0.06 -0.55 7.97 7.30 1uc6A16 TRP 97 HA -0.08 0.05 0.37 -0.75 4.62 4.21 1uc6A16 TRP 97 HB2 -0.06 -0.01 0.14 -0.04 3.23 3.27 1uc6A16 TRP 97 HB3 -0.15 0.00 -0.04 -0.04 3.23 3.00 1uc6A16 TRP 97 HD1 -0.06 -0.01 0.02 -0.04 7.22 7.13 1uc6A16 TRP 97 HE1 -0.10 -0.00 -0.03 -0.04 10.20 10.02 1uc6A16 TRP 97 HE3 -0.13 0.00 -0.23 -0.04 7.59 7.19 1uc6A16 TRP 97 HZ2 -0.06 -0.01 -0.07 -0.04 7.44 7.26 1uc6A16 TRP 97 HZ3 -0.02 -0.02 -0.14 -0.04 7.13 6.91 1uc6A16 TRP 97 HH2 -0.14 -0.02 -0.11 -0.04 7.19 6.88 1uc6A16 SER 98 H 0.13 0.24 0.22 -0.55 8.46 8.51 1uc6A16 SER 98 HA 0.06 0.11 0.69 -0.75 4.49 4.60 1uc6A16 SER 98 HB2 0.02 -0.06 0.29 -0.04 3.95 4.16 1uc6A16 SER 98 HB3 0.01 -0.04 0.14 -0.04 3.93 3.99 1uc6A16 VAL 99 H 0.04 0.36 0.27 -0.55 8.24 8.37 1uc6A16 VAL 99 HA 0.06 0.11 0.73 -0.75 4.13 4.28 1uc6A16 VAL 99 HB 0.05 0.09 0.07 -0.04 2.12 2.29 1uc6A16 VAL 99 HG13 0.01 -0.03 0.17 -0.04 0.97 1.07 1uc6A16 VAL 99 HG23 0.06 -0.02 -0.24 -0.04 0.95 0.72 1uc6A16 ALA 100 H 0.09 0.24 0.15 -0.55 8.40 8.34 1uc6A16 ALA 100 HA 0.14 0.13 0.67 -0.75 4.34 4.53 1uc6A16 ALA 100 HB3 0.17 -0.00 0.01 -0.04 1.41 1.54 1uc6A16 ALA 101 H 0.13 0.95 0.18 -0.55 8.40 9.12 1uc6A16 ALA 101 HA 0.01 0.15 0.93 -0.75 4.34 4.68 1uc6A16 ALA 101 HB3 0.09 -0.01 0.01 -0.04 1.41 1.46 1uc6A16 HIS 102 H -0.14 0.22 0.13 -0.55 8.41 8.08 1uc6A16 HIS 102 HA 0.14 0.26 1.03 -0.75 4.63 5.31 1uc6A16 HIS 102 HB2 0.08 -0.02 -0.16 -0.04 3.26 3.13 1uc6A16 HIS 102 HB3 0.09 -0.05 -0.03 -0.04 3.20 3.16 1uc6A16 HIS 102 HD2 0.06 0.03 0.01 -0.04 6.97 7.03 1uc6A16 HIS 102 HE1 0.04 -0.00 -0.02 -0.04 7.75 7.73 1uc6A16 ALA 103 H 0.24 0.62 0.32 -0.55 8.40 9.03 1uc6A16 ALA 103 HA 0.16 0.14 0.52 -0.75 4.34 4.40 1uc6A16 ALA 103 HB3 0.09 0.01 -0.19 -0.04 1.41 1.27 1uc6A16 THR 104 H 0.08 0.25 -0.01 -0.55 8.28 8.06 1uc6A16 THR 104 HA 0.06 0.17 0.49 -0.75 4.39 4.35 1uc6A16 THR 104 HB 0.05 0.04 -0.03 -0.04 4.32 4.33 1uc6A16 THR 104 HG23 0.03 0.07 -0.28 -0.04 1.22 0.99 1uc6A16 PRO 105 HA 0.05 -0.02 0.30 -0.51 4.44 4.25 1uc6A16 PRO 105 HB2 -0.05 0.11 -0.47 -0.04 2.28 1.83 1uc6A16 PRO 105 HB3 0.01 0.05 -0.14 -0.04 2.02 1.91 1uc6A16 PRO 105 HG2 -0.12 0.22 -0.58 -0.04 2.03 1.51 1uc6A16 PRO 105 HG3 -0.06 -0.01 -0.57 -0.04 2.03 1.35 1uc6A16 PRO 105 HD2 -0.09 0.17 -0.72 -0.04 3.68 3.01 1uc6A16 PRO 105 HD3 -0.06 0.08 -0.24 -0.04 3.65 3.39 1uc6A16 TRP 106 H 0.22 0.27 0.06 -0.55 7.97 7.98 1uc6A16 TRP 106 HA -0.03 0.03 0.37 -0.75 4.62 4.23 1uc6A16 TRP 106 HB2 -0.03 -0.03 -0.04 -0.04 3.23 3.10 1uc6A16 TRP 106 HB3 -0.04 0.08 -0.02 -0.04 3.23 3.21 1uc6A16 TRP 106 HD1 -0.02 -0.02 -0.06 -0.04 7.22 7.07 1uc6A16 TRP 106 HE1 -0.02 -0.03 -0.09 -0.04 10.20 10.02 1uc6A16 TRP 106 HE3 -0.03 -0.15 -0.48 -0.04 7.59 6.89 1uc6A16 TRP 106 HZ2 -0.02 -0.05 -0.04 -0.04 7.44 7.30 1uc6A16 TRP 106 HZ3 -0.02 -0.01 -0.15 -0.04 7.13 6.91 1uc6A16 TRP 106 HH2 -0.02 -0.03 -0.04 -0.04 7.19 7.07 1uc6A16 THR 107 H -0.08 0.15 0.14 -0.55 8.28 7.94 1uc6A16 THR 107 HA -0.41 0.08 0.56 -0.75 4.39 3.86 1uc6A16 THR 107 HB -0.17 -0.09 0.13 -0.04 4.32 4.15 1uc6A16 THR 107 HG23 -0.22 0.01 -0.21 -0.04 1.22 0.76 1uc6A16 GLU 108 H -0.77 0.28 0.15 -0.55 8.60 7.72 1uc6A16 GLU 108 HA -0.90 0.05 0.67 -0.75 4.29 3.37 1uc6A16 GLU 108 HB2 -2.23 0.03 0.01 -0.04 2.09 -0.14 1uc6A16 GLU 108 HB3 -0.68 0.01 0.19 -0.04 1.99 1.47 1uc6A16 GLU 108 HG2 -0.28 -0.02 -0.16 -0.04 2.34 1.84 1uc6A16 GLU 108 HG3 -0.29 0.00 -0.03 -0.04 2.34 1.98 1uc6A16 GLU 109 H -0.20 0.18 0.06 -0.55 8.60 8.10 1uc6A16 GLU 109 HA -0.13 0.25 0.71 -0.75 4.29 4.37 1uc6A16 GLU 109 HB2 -0.07 0.01 0.04 -0.04 2.09 2.03 1uc6A16 GLU 109 HB3 -0.07 0.00 0.02 -0.04 1.99 1.90 1uc6A16 GLU 109 HG2 -0.13 0.02 -0.22 -0.04 2.34 1.98 1uc6A16 GLU 109 HG3 -0.20 -0.03 -0.64 -0.04 2.34 1.43