============================================================================= 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 3.178 4.111 0.760 -99.200 -91.000 TRP6 30 1.020 1.495 3.839 -0.866 -99.200 -91.000 TRP 36 1.040 14.726 4.015 1.961 -99.200 -91.000 TRP6 36 1.020 16.052 2.065 1.934 -99.200 -91.000 PHE 42 1.000 19.813 4.017 -0.726 -99.200 -91.000 PHE 46 1.000 7.071 2.391 -0.397 -99.200 -91.000 PHE 47 1.000 7.257 -4.817 -4.742 -99.200 -91.000 TYR 50 0.840 -5.222 -2.087 -4.061 -99.200 -91.000 TRP 58 1.040 -3.407 -11.260 -0.876 -99.200 -91.000 TRP6 58 1.020 -3.744 -9.224 0.255 -99.200 -91.000 HIS 60 0.900 2.884 -7.379 -6.302 -99.200 -91.000 HIS 69 0.900 -2.393 2.495 -6.060 -99.200 -91.000 TYR 75 0.840 -15.658 -4.688 -3.367 -99.200 -91.000 TYR 80 0.840 -10.835 -3.471 -0.903 -99.200 -91.000 TRP 94 1.040 10.765 -8.219 -4.984 -99.200 -91.000 TRP6 94 1.020 8.612 -8.665 -5.838 -99.200 -91.000 TRP 97 1.040 3.674 -9.783 0.642 -99.200 -91.000 TRP6 97 1.020 3.393 -8.093 -0.978 -99.200 -91.000 HIS 102 0.900 -7.294 -5.216 8.410 -99.200 -91.000 TRP 106 1.040 -19.702 8.720 1.816 -99.200 -91.000 TRP6 106 1.020 -20.619 9.813 -0.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uc6A14 GLY 1 HA2 0.01 -0.04 0.14 -0.51 4.01 3.60 1uc6A14 GLY 1 HA3 0.01 -0.02 0.12 -0.51 4.01 3.61 1uc6A14 PRO 2 HA 0.03 0.05 0.53 -0.51 4.44 4.54 1uc6A14 PRO 2 HB2 0.03 -0.08 -0.06 -0.04 2.28 2.13 1uc6A14 PRO 2 HB3 0.03 0.06 -0.01 -0.04 2.02 2.05 1uc6A14 PRO 2 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1uc6A14 PRO 2 HG3 0.01 0.05 0.02 -0.04 2.03 2.08 1uc6A14 PRO 2 HD2 0.01 0.10 0.15 -0.04 3.68 3.89 1uc6A14 PRO 2 HD3 0.01 0.12 0.12 -0.04 3.65 3.86 1uc6A14 LEU 3 H 0.04 0.21 0.19 -0.55 8.37 8.26 1uc6A14 LEU 3 HA 0.03 0.17 0.76 -0.75 4.35 4.55 1uc6A14 LEU 3 HB2 0.02 0.11 -0.15 -0.04 1.64 1.58 1uc6A14 LEU 3 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 1uc6A14 LEU 3 HG 0.02 -0.05 0.03 -0.04 1.64 1.59 1uc6A14 LEU 3 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 1uc6A14 LEU 3 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1uc6A14 GLY 4 H 0.03 0.24 -0.01 -0.55 8.43 8.14 1uc6A14 GLY 4 HA2 0.04 0.05 0.34 -0.51 4.01 3.92 1uc6A14 GLY 4 HA3 0.08 0.14 0.89 -0.51 4.01 4.62 1uc6A14 SER 5 H 0.11 0.18 0.03 -0.55 8.46 8.24 1uc6A14 SER 5 HA -0.10 0.12 0.42 -0.75 4.49 4.17 1uc6A14 SER 5 HB2 0.16 0.19 -0.05 -0.04 3.95 4.21 1uc6A14 SER 5 HB3 0.15 -0.00 0.04 -0.04 3.93 4.08 1uc6A14 VAL 6 H 0.07 -0.02 -0.15 -0.55 8.24 7.58 1uc6A14 VAL 6 HA 0.03 -0.01 0.17 -0.75 4.13 3.57 1uc6A14 VAL 6 HB 0.03 0.17 0.03 -0.04 2.12 2.31 1uc6A14 VAL 6 HG13 0.01 0.02 -0.00 -0.04 0.97 0.96 1uc6A14 VAL 6 HG23 0.03 0.01 -0.55 -0.04 0.95 0.40 1uc6A14 LYS 7 H -0.02 0.14 0.10 -0.55 8.42 8.09 1uc6A14 LYS 7 HA -0.17 0.25 0.95 -0.75 4.32 4.59 1uc6A14 LYS 7 HB2 -0.13 0.02 -0.10 -0.04 1.87 1.61 1uc6A14 LYS 7 HB3 -0.06 0.04 -0.48 -0.04 1.79 1.24 1uc6A14 LYS 7 HG2 -0.03 -0.06 -0.06 -0.04 1.46 1.27 1uc6A14 LYS 7 HG3 -0.05 -0.01 0.12 -0.04 1.46 1.48 1uc6A14 LYS 7 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.56 1uc6A14 LYS 7 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.57 1uc6A14 LYS 7 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1uc6A14 LYS 7 HE3 -0.06 0.06 -0.02 -0.04 2.99 2.93 1uc6A14 PRO 8 HA -0.52 0.06 0.35 -0.51 4.44 3.82 1uc6A14 PRO 8 HB2 -0.75 0.14 -0.06 -0.04 2.28 1.57 1uc6A14 PRO 8 HB3 -1.91 0.00 0.02 -0.04 2.02 0.10 1uc6A14 PRO 8 HG2 -0.65 -0.02 -0.15 -0.04 2.03 1.17 1uc6A14 PRO 8 HG3 -0.93 -0.03 -0.12 -0.04 2.03 0.90 1uc6A14 PRO 8 HD2 -0.39 0.16 0.12 -0.04 3.68 3.52 1uc6A14 PRO 8 HD3 -0.57 0.15 -0.02 -0.04 3.65 3.17 1uc6A14 ASP 9 H -0.14 0.02 0.08 -0.55 8.40 7.81 1uc6A14 ASP 9 HA -0.08 0.15 0.52 -0.75 4.63 4.47 1uc6A14 ASP 9 HB2 0.03 -0.10 0.10 -0.04 2.71 2.70 1uc6A14 ASP 9 HB3 0.01 0.05 -0.01 -0.04 2.70 2.71 1uc6A14 PRO 10 HA -0.05 0.08 0.46 -0.51 4.44 4.42 1uc6A14 PRO 10 HB2 0.01 -0.00 0.12 -0.04 2.28 2.36 1uc6A14 PRO 10 HB3 -0.01 0.00 0.13 -0.04 2.02 2.10 1uc6A14 PRO 10 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 1uc6A14 PRO 10 HG3 -0.02 0.05 0.12 -0.04 2.03 2.14 1uc6A14 PRO 10 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 1uc6A14 PRO 10 HD3 -0.04 0.15 0.22 -0.04 3.65 3.94 1uc6A14 PRO 11 HA 0.15 0.03 0.40 -0.51 4.44 4.51 1uc6A14 PRO 11 HB2 0.05 0.03 -0.06 -0.04 2.28 2.26 1uc6A14 PRO 11 HB3 0.25 0.05 0.10 -0.04 2.02 2.38 1uc6A14 PRO 11 HG2 -0.04 -0.05 0.10 -0.04 2.03 1.99 1uc6A14 PRO 11 HG3 -0.06 0.03 -0.07 -0.04 2.03 1.89 1uc6A14 PRO 11 HD2 -0.03 -0.01 0.29 -0.04 3.68 3.89 1uc6A14 PRO 11 HD3 -0.02 0.18 0.10 -0.04 3.65 3.87 1uc6A14 GLU 12 H 0.15 0.51 -0.07 -0.55 8.60 8.64 1uc6A14 GLU 12 HA 0.07 0.16 0.85 -0.75 4.29 4.62 1uc6A14 GLU 12 HB2 0.09 0.33 -0.10 -0.04 2.09 2.37 1uc6A14 GLU 12 HB3 0.07 -0.03 -0.04 -0.04 1.99 1.95 1uc6A14 GLU 12 HG2 0.06 0.03 -0.04 -0.04 2.34 2.36 1uc6A14 GLU 12 HG3 0.06 -0.01 0.03 -0.04 2.34 2.38 1uc6A14 ASN 13 H 0.06 0.14 0.11 -0.55 8.53 8.30 1uc6A14 ASN 13 HA 0.05 0.03 0.28 -0.75 4.76 4.37 1uc6A14 ASN 13 HB2 0.05 -0.04 -0.25 -0.04 2.88 2.59 1uc6A14 ASN 13 HB3 0.04 0.05 0.03 -0.04 2.79 2.87 1uc6A14 ASN 13 HD21 0.01 0.00 -0.06 -0.04 7.03 6.95 1uc6A14 ASN 13 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 1uc6A14 VAL 14 H 0.08 0.02 -0.37 -0.55 8.24 7.42 1uc6A14 VAL 14 HA 0.21 0.23 0.71 -0.75 4.13 4.53 1uc6A14 VAL 14 HB 0.04 -0.05 0.01 -0.04 2.12 2.09 1uc6A14 VAL 14 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.85 1uc6A14 VAL 14 HG23 0.05 -0.03 -0.21 -0.04 0.95 0.73 1uc6A14 VAL 15 H 0.15 1.01 0.43 -0.55 8.24 9.27 1uc6A14 VAL 15 HA 0.07 0.07 0.77 -0.75 4.13 4.29 1uc6A14 VAL 15 HB 0.05 -0.02 -0.19 -0.04 2.12 1.92 1uc6A14 VAL 15 HG13 0.05 0.00 -0.12 -0.04 0.97 0.86 1uc6A14 VAL 15 HG23 0.05 0.04 -0.06 -0.04 0.95 0.94 1uc6A14 ALA 16 H 0.07 0.19 0.02 -0.55 8.40 8.13 1uc6A14 ALA 16 HA 0.07 0.15 0.71 -0.75 4.34 4.52 1uc6A14 ALA 16 HB3 0.06 -0.01 -0.08 -0.04 1.41 1.35 1uc6A14 ARG 17 H 0.03 0.60 -0.09 -0.55 8.46 8.44 1uc6A14 ARG 17 HA 0.03 0.26 0.90 -0.75 4.34 4.76 1uc6A14 ARG 17 HB2 0.02 0.06 -0.05 -0.04 1.90 1.89 1uc6A14 ARG 17 HB3 0.00 -0.08 0.16 -0.04 1.80 1.83 1uc6A14 ARG 17 HG2 0.00 0.12 -0.16 -0.04 1.67 1.60 1uc6A14 ARG 17 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.61 1uc6A14 ARG 17 HD2 -0.02 -0.05 -0.07 -0.04 3.22 3.04 1uc6A14 ARG 17 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1uc6A14 PRO 18 HA 0.03 0.12 0.47 -0.51 4.44 4.56 1uc6A14 PRO 18 HB2 0.09 -0.03 -0.13 -0.04 2.28 2.17 1uc6A14 PRO 18 HB3 0.07 0.14 0.12 -0.04 2.02 2.32 1uc6A14 PRO 18 HG2 0.04 -0.03 0.10 -0.04 2.03 2.09 1uc6A14 PRO 18 HG3 0.06 0.17 0.09 -0.04 2.03 2.31 1uc6A14 PRO 18 HD2 0.03 0.08 0.25 -0.04 3.68 4.00 1uc6A14 PRO 18 HD3 0.04 0.16 0.04 -0.04 3.65 3.85 1uc6A14 VAL 19 H 0.03 0.64 0.42 -0.55 8.24 8.78 1uc6A14 VAL 19 HA -0.03 0.18 0.67 -0.75 4.13 4.19 1uc6A14 VAL 19 HB 0.03 -0.02 0.28 -0.04 2.12 2.37 1uc6A14 VAL 19 HG13 -0.03 -0.06 0.02 -0.04 0.97 0.85 1uc6A14 VAL 19 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.88 1uc6A14 PRO 20 HA -0.65 0.08 0.32 -0.51 4.44 3.68 1uc6A14 PRO 20 HB2 -0.48 0.02 0.03 -0.04 2.28 1.82 1uc6A14 PRO 20 HB3 -0.35 0.05 0.10 -0.04 2.02 1.78 1uc6A14 PRO 20 HG2 -0.19 -0.00 0.02 -0.04 2.03 1.81 1uc6A14 PRO 20 HG3 -0.16 0.06 0.07 -0.04 2.03 1.96 1uc6A14 PRO 20 HD2 -0.10 0.03 0.26 -0.04 3.68 3.84 1uc6A14 PRO 20 HD3 -0.10 0.37 0.29 -0.04 3.65 4.17 1uc6A14 SER 21 H -0.14 0.00 -0.60 -0.55 8.46 7.18 1uc6A14 SER 21 HA -0.24 0.21 0.81 -0.75 4.49 4.52 1uc6A14 SER 21 HB2 -0.03 -0.00 -0.05 -0.04 3.95 3.83 1uc6A14 SER 21 HB3 -0.05 0.02 0.08 -0.04 3.93 3.94 1uc6A14 ASN 22 H 0.12 0.31 -0.14 -0.55 8.53 8.27 1uc6A14 ASN 22 HA 0.25 0.26 0.92 -0.75 4.76 5.43 1uc6A14 ASN 22 HB2 0.07 0.03 -0.13 -0.04 2.88 2.81 1uc6A14 ASN 22 HB3 0.08 -0.07 0.18 -0.04 2.79 2.93 1uc6A14 ASN 22 HD21 0.05 0.04 -0.01 -0.04 7.03 7.07 1uc6A14 ASN 22 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 1uc6A14 PRO 23 HA 0.11 0.25 0.48 -0.51 4.44 4.77 1uc6A14 PRO 23 HB2 -0.12 0.01 -0.01 -0.04 2.28 2.12 1uc6A14 PRO 23 HB3 -0.41 -0.02 0.20 -0.04 2.02 1.75 1uc6A14 PRO 23 HG2 -0.15 0.04 0.07 -0.04 2.03 1.95 1uc6A14 PRO 23 HG3 -0.52 0.04 0.02 -0.04 2.03 1.54 1uc6A14 PRO 23 HD2 0.07 0.08 0.20 -0.04 3.68 3.99 1uc6A14 PRO 23 HD3 0.29 0.25 0.15 -0.04 3.65 4.30 1uc6A14 ARG 24 H 0.06 0.01 -0.38 -0.55 8.46 7.59 1uc6A14 ARG 24 HA -0.01 0.35 0.93 -0.75 4.34 4.85 1uc6A14 ARG 24 HB2 0.01 -0.11 0.01 -0.04 1.90 1.77 1uc6A14 ARG 24 HB3 0.00 0.08 0.05 -0.04 1.80 1.89 1uc6A14 ARG 24 HG2 0.03 0.05 -0.04 -0.04 1.67 1.67 1uc6A14 ARG 24 HG3 0.05 0.11 0.09 -0.04 1.67 1.88 1uc6A14 ARG 24 HD2 0.09 -0.02 -0.01 -0.04 3.22 3.23 1uc6A14 ARG 24 HD3 0.03 -0.06 -0.03 -0.04 3.22 3.12 1uc6A14 ARG 25 H 0.05 0.23 -0.13 -0.55 8.46 8.06 1uc6A14 ARG 25 HA -0.05 0.31 0.87 -0.75 4.34 4.72 1uc6A14 ARG 25 HB2 0.02 -0.07 0.04 -0.04 1.90 1.85 1uc6A14 ARG 25 HB3 0.02 -0.06 0.12 -0.04 1.80 1.83 1uc6A14 ARG 25 HG2 -0.03 -0.01 -0.33 -0.04 1.67 1.26 1uc6A14 ARG 25 HG3 -0.04 -0.01 -0.40 -0.04 1.67 1.18 1uc6A14 ARG 25 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.09 1uc6A14 ARG 25 HD3 -0.02 0.01 -0.12 -0.04 3.22 3.05 1uc6A14 LEU 26 H -0.10 0.88 0.36 -0.55 8.37 8.97 1uc6A14 LEU 26 HA -0.02 0.14 0.64 -0.75 4.35 4.36 1uc6A14 LEU 26 HB2 -0.14 0.04 0.11 -0.04 1.64 1.60 1uc6A14 LEU 26 HB3 -0.04 -0.03 -0.20 -0.04 1.64 1.32 1uc6A14 LEU 26 HG -0.11 0.02 -0.38 -0.04 1.64 1.13 1uc6A14 LEU 26 HD13 -0.07 -0.01 -0.28 -0.04 0.93 0.54 1uc6A14 LEU 26 HD23 0.01 -0.04 -0.56 -0.04 0.89 0.26 1uc6A14 GLU 27 H -0.01 0.90 0.07 -0.55 8.60 9.02 1uc6A14 GLU 27 HA -0.03 0.03 0.59 -0.75 4.29 4.13 1uc6A14 GLU 27 HB2 -0.01 0.32 0.24 -0.04 2.09 2.60 1uc6A14 GLU 27 HB3 -0.01 -0.00 0.16 -0.04 1.99 2.10 1uc6A14 GLU 27 HG2 -0.03 -0.07 -0.06 -0.04 2.34 2.15 1uc6A14 GLU 27 HG3 -0.03 0.00 -0.01 -0.04 2.34 2.27 1uc6A14 VAL 28 H 0.02 0.50 0.00 -0.55 8.24 8.22 1uc6A14 VAL 28 HA 0.14 0.07 0.57 -0.75 4.13 4.15 1uc6A14 VAL 28 HB 0.29 0.22 0.24 -0.04 2.12 2.83 1uc6A14 VAL 28 HG13 0.28 0.00 -0.19 -0.04 0.97 1.02 1uc6A14 VAL 28 HG23 0.01 -0.04 -0.07 -0.04 0.95 0.81 1uc6A14 THR 29 H 0.14 0.84 0.46 -0.55 8.28 9.17 1uc6A14 THR 29 HA -0.16 0.13 1.06 -0.75 4.39 4.66 1uc6A14 THR 29 HB -0.01 0.01 0.11 -0.04 4.32 4.39 1uc6A14 THR 29 HG23 -0.18 -0.00 0.16 -0.04 1.22 1.15 1uc6A14 TRP 30 H -0.54 0.75 0.38 -0.55 7.97 8.01 1uc6A14 TRP 30 HA -0.06 0.54 0.54 -0.75 4.62 4.88 1uc6A14 TRP 30 HB2 -0.13 0.06 0.06 -0.04 3.23 3.18 1uc6A14 TRP 30 HB3 -0.09 -0.06 -0.22 -0.04 3.23 2.82 1uc6A14 TRP 30 HD1 -0.66 0.11 -0.19 -0.04 7.22 6.44 1uc6A14 TRP 30 HE1 -2.38 0.08 0.02 -0.04 10.20 7.88 1uc6A14 TRP 30 HE3 -0.07 -0.04 -0.72 -0.04 7.59 6.72 1uc6A14 TRP 30 HZ2 -0.25 0.08 -0.26 -0.04 7.44 6.97 1uc6A14 TRP 30 HZ3 0.05 0.07 -0.13 -0.04 7.13 7.07 1uc6A14 TRP 30 HH2 -0.04 -0.02 -0.21 -0.04 7.19 6.89 1uc6A14 GLN 31 H 0.23 0.75 0.25 -0.55 8.47 9.14 1uc6A14 GLN 31 HA -0.12 0.10 0.68 -0.75 4.36 4.27 1uc6A14 GLN 31 HB2 0.02 -0.04 -0.25 -0.04 2.15 1.84 1uc6A14 GLN 31 HB3 0.06 0.10 -0.03 -0.04 2.02 2.11 1uc6A14 GLN 31 HG2 -0.07 0.07 -0.03 -0.04 2.40 2.33 1uc6A14 GLN 31 HG3 0.00 -0.03 0.01 -0.04 2.39 2.33 1uc6A14 GLN 31 HE21 -0.17 0.09 0.12 -0.04 6.97 6.98 1uc6A14 GLN 31 HE22 -0.11 -0.06 0.05 -0.04 7.69 7.53 1uc6A14 THR 32 H 0.13 0.10 0.14 -0.55 8.28 8.11 1uc6A14 THR 32 HA 0.37 0.11 0.57 -0.75 4.39 4.68 1uc6A14 THR 32 HB 0.26 0.09 0.07 -0.04 4.32 4.71 1uc6A14 THR 32 HG23 0.32 -0.00 0.04 -0.04 1.22 1.54 1uc6A14 PRO 33 HA 0.09 0.12 0.37 -0.51 4.44 4.51 1uc6A14 PRO 33 HB2 0.08 -0.25 -0.04 -0.04 2.28 2.03 1uc6A14 PRO 33 HB3 0.03 0.40 -0.29 -0.04 2.02 2.12 1uc6A14 PRO 33 HG2 0.12 -0.07 0.01 -0.04 2.03 2.05 1uc6A14 PRO 33 HG3 -0.13 0.18 0.02 -0.04 2.03 2.06 1uc6A14 PRO 33 HD2 -0.03 0.05 0.20 -0.04 3.68 3.85 1uc6A14 PRO 33 HD3 0.04 0.24 0.09 -0.04 3.65 3.98 1uc6A14 SER 34 H 0.08 0.17 0.15 -0.55 8.46 8.31 1uc6A14 SER 34 HA 0.09 0.18 0.41 -0.75 4.49 4.41 1uc6A14 SER 34 HB2 0.05 0.02 -0.03 -0.04 3.95 3.95 1uc6A14 SER 34 HB3 0.05 0.02 0.11 -0.04 3.93 4.07 1uc6A14 THR 35 H 0.10 -0.00 -0.27 -0.55 8.28 7.56 1uc6A14 THR 35 HA 0.07 0.11 0.40 -0.75 4.39 4.22 1uc6A14 THR 35 HB 0.15 0.02 -0.06 -0.04 4.32 4.39 1uc6A14 THR 35 HG23 0.06 0.01 0.04 -0.04 1.22 1.28 1uc6A14 TRP 36 H 0.28 0.27 -0.63 -0.55 7.97 7.33 1uc6A14 TRP 36 HA -0.06 0.13 0.65 -0.75 4.62 4.58 1uc6A14 TRP 36 HB2 -0.02 -0.13 0.01 -0.04 3.23 3.05 1uc6A14 TRP 36 HB3 0.02 0.07 -0.04 -0.04 3.23 3.24 1uc6A14 TRP 36 HD1 0.05 -0.03 -0.20 -0.04 7.22 7.00 1uc6A14 TRP 36 HE1 0.05 0.12 -0.05 -0.04 10.20 10.27 1uc6A14 TRP 36 HE3 -0.15 -0.05 -0.16 -0.04 7.59 7.19 1uc6A14 TRP 36 HZ2 -0.38 -0.08 -0.11 -0.04 7.44 6.83 1uc6A14 TRP 36 HZ3 -0.25 0.17 -0.08 -0.04 7.13 6.92 1uc6A14 TRP 36 HH2 -0.46 -0.07 -0.05 -0.04 7.19 6.57 1uc6A14 PRO 37 HA -0.04 0.14 0.42 -0.51 4.44 4.45 1uc6A14 PRO 37 HB2 -0.09 -0.13 0.20 -0.04 2.28 2.23 1uc6A14 PRO 37 HB3 -0.10 0.07 0.09 -0.04 2.02 2.03 1uc6A14 PRO 37 HG2 -0.28 -0.02 0.08 -0.04 2.03 1.76 1uc6A14 PRO 37 HG3 -0.26 0.06 0.08 -0.04 2.03 1.86 1uc6A14 PRO 37 HD2 -1.53 0.06 0.09 -0.04 3.68 2.25 1uc6A14 PRO 37 HD3 -0.44 0.32 0.22 -0.04 3.65 3.71 1uc6A14 ASP 38 H -0.08 0.12 0.09 -0.55 8.40 7.99 1uc6A14 ASP 38 HA 0.04 0.27 0.77 -0.75 4.63 4.95 1uc6A14 ASP 38 HB2 -0.02 0.07 0.10 -0.04 2.71 2.82 1uc6A14 ASP 38 HB3 -0.04 -0.01 0.22 -0.04 2.70 2.82 1uc6A14 PRO 39 HA 0.52 0.20 0.44 -0.51 4.44 5.09 1uc6A14 PRO 39 HB2 0.27 0.01 0.14 -0.04 2.28 2.66 1uc6A14 PRO 39 HB3 0.53 0.05 0.05 -0.04 2.02 2.60 1uc6A14 PRO 39 HG2 0.14 0.00 -0.01 -0.04 2.03 2.12 1uc6A14 PRO 39 HG3 0.20 0.07 0.06 -0.04 2.03 2.32 1uc6A14 PRO 39 HD2 0.09 0.00 0.22 -0.04 3.68 3.96 1uc6A14 PRO 39 HD3 0.14 0.60 0.29 -0.04 3.65 4.64 1uc6A14 GLU 40 H 0.09 -0.04 -0.62 -0.55 8.60 7.48 1uc6A14 GLU 40 HA 0.08 0.24 0.75 -0.75 4.29 4.60 1uc6A14 GLU 40 HB2 0.02 -0.07 0.07 -0.04 2.09 2.06 1uc6A14 GLU 40 HB3 0.02 0.04 0.00 -0.04 1.99 2.01 1uc6A14 GLU 40 HG2 0.06 -0.03 -0.19 -0.04 2.34 2.14 1uc6A14 GLU 40 HG3 0.03 0.01 -0.01 -0.04 2.34 2.32 1uc6A14 SER 41 H -0.01 0.02 -0.04 -0.55 8.46 7.88 1uc6A14 SER 41 HA -0.08 0.12 0.43 -0.75 4.49 4.21 1uc6A14 SER 41 HB2 -0.31 0.06 0.04 -0.04 3.95 3.70 1uc6A14 SER 41 HB3 -0.22 0.02 0.12 -0.04 3.93 3.81 1uc6A14 PHE 42 H 0.14 0.01 -0.65 -0.55 8.34 7.29 1uc6A14 PHE 42 HA 0.09 0.18 0.85 -0.75 4.62 4.98 1uc6A14 PHE 42 HB2 0.03 0.18 0.11 -0.04 3.15 3.42 1uc6A14 PHE 42 HB3 0.61 -0.03 -0.02 -0.04 3.06 3.58 1uc6A14 PHE 42 HD2 -0.20 0.01 -0.00 -0.04 7.28 7.04 1uc6A14 PHE 42 HE2 -0.19 -0.05 -0.02 -0.04 7.38 7.08 1uc6A14 PHE 42 HZ -0.16 -0.02 -0.08 -0.04 7.32 7.03 1uc6A14 PRO 43 HA 0.11 0.14 0.43 -0.51 4.44 4.61 1uc6A14 PRO 43 HB2 0.05 -0.04 0.06 -0.04 2.28 2.31 1uc6A14 PRO 43 HB3 0.06 0.10 0.06 -0.04 2.02 2.20 1uc6A14 PRO 43 HG2 0.10 -0.22 0.15 -0.04 2.03 2.02 1uc6A14 PRO 43 HG3 0.06 0.09 0.04 -0.04 2.03 2.18 1uc6A14 PRO 43 HD2 0.17 0.06 0.20 -0.04 3.68 4.07 1uc6A14 PRO 43 HD3 0.06 0.28 -0.22 -0.04 3.65 3.73 1uc6A14 LEU 44 H 0.08 0.29 0.34 -0.55 8.37 8.53 1uc6A14 LEU 44 HA -0.22 0.19 0.88 -0.75 4.35 4.44 1uc6A14 LEU 44 HB2 -0.06 0.12 0.19 -0.04 1.64 1.85 1uc6A14 LEU 44 HB3 -0.42 -0.03 0.04 -0.04 1.64 1.19 1uc6A14 LEU 44 HG -0.91 -0.07 -0.11 -0.04 1.64 0.51 1uc6A14 LEU 44 HD13 -0.54 0.02 -0.27 -0.04 0.93 0.10 1uc6A14 LEU 44 HD23 -1.04 0.00 -0.03 -0.04 0.89 -0.22 1uc6A14 LYS 45 H -0.38 0.92 0.29 -0.55 8.42 8.69 1uc6A14 LYS 45 HA -0.19 0.01 0.67 -0.75 4.32 4.06 1uc6A14 LYS 45 HB2 -0.20 -0.00 -0.02 -0.04 1.87 1.61 1uc6A14 LYS 45 HB3 -0.57 0.02 0.08 -0.04 1.79 1.28 1uc6A14 LYS 45 HG2 -0.22 0.02 -0.16 -0.04 1.46 1.06 1uc6A14 LYS 45 HG3 -0.08 -0.08 -0.06 -0.04 1.46 1.20 1uc6A14 LYS 45 HD2 -0.02 0.05 -0.08 -0.04 1.69 1.59 1uc6A14 LYS 45 HD3 0.11 0.00 -0.09 -0.04 1.68 1.66 1uc6A14 LYS 45 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.88 1uc6A14 LYS 45 HE3 0.05 0.03 -0.04 -0.04 2.99 2.98 1uc6A14 PHE 46 H -0.02 0.56 0.06 -0.55 8.34 8.39 1uc6A14 PHE 46 HA -0.55 0.08 0.77 -0.75 4.62 4.17 1uc6A14 PHE 46 HB2 0.09 0.17 0.27 -0.04 3.15 3.63 1uc6A14 PHE 46 HB3 -0.14 -0.01 0.00 -0.04 3.06 2.88 1uc6A14 PHE 46 HD2 -0.14 0.12 0.12 -0.04 7.28 7.34 1uc6A14 PHE 46 HE2 -0.04 -0.03 -0.03 -0.04 7.38 7.24 1uc6A14 PHE 46 HZ 0.03 -0.07 -0.10 -0.04 7.32 7.15 1uc6A14 PHE 47 H -0.26 0.80 0.18 -0.55 8.34 8.50 1uc6A14 PHE 47 HA -0.24 0.32 1.03 -0.75 4.62 4.99 1uc6A14 PHE 47 HB2 -0.46 -0.10 -0.08 -0.04 3.15 2.47 1uc6A14 PHE 47 HB3 -0.28 0.01 -0.10 -0.04 3.06 2.65 1uc6A14 PHE 47 HD2 -0.54 0.04 -0.16 -0.04 7.28 6.57 1uc6A14 PHE 47 HE2 -1.00 -0.04 -0.18 -0.04 7.38 6.11 1uc6A14 PHE 47 HZ -1.39 -0.03 -0.16 -0.04 7.32 5.70 1uc6A14 LEU 48 H -0.06 0.56 0.29 -0.55 8.37 8.62 1uc6A14 LEU 48 HA -0.08 0.36 1.09 -0.75 4.35 4.97 1uc6A14 LEU 48 HB2 -0.11 -0.02 -0.07 -0.04 1.64 1.39 1uc6A14 LEU 48 HB3 0.16 -0.01 -0.15 -0.04 1.64 1.60 1uc6A14 LEU 48 HG -0.18 0.08 -0.12 -0.04 1.64 1.39 1uc6A14 LEU 48 HD13 -1.11 0.00 -0.20 -0.04 0.93 -0.42 1uc6A14 LEU 48 HD23 0.13 -0.02 -0.15 -0.04 0.89 0.81 1uc6A14 ARG 49 H -0.11 0.49 0.18 -0.55 8.46 8.46 1uc6A14 ARG 49 HA -0.39 0.58 0.64 -0.75 4.34 4.41 1uc6A14 ARG 49 HB2 -0.99 -0.05 -0.06 -0.04 1.90 0.76 1uc6A14 ARG 49 HB3 -0.52 -0.05 -0.32 -0.04 1.80 0.87 1uc6A14 ARG 49 HG2 -1.13 0.01 -0.43 -0.04 1.67 0.08 1uc6A14 ARG 49 HG3 -0.81 0.22 -0.02 -0.04 1.67 1.01 1uc6A14 ARG 49 HD2 -2.68 0.00 -0.13 -0.04 3.22 0.37 1uc6A14 ARG 49 HD3 -3.10 -0.02 -0.07 -0.04 3.22 -0.02 1uc6A14 TYR 50 H -0.56 0.23 0.13 -0.55 8.29 7.54 1uc6A14 TYR 50 HA 0.20 0.38 1.04 -0.75 4.56 5.43 1uc6A14 TYR 50 HB2 0.40 0.00 0.03 -0.04 3.06 3.46 1uc6A14 TYR 50 HB3 0.24 0.00 -0.06 -0.04 2.98 3.12 1uc6A14 TYR 50 HD2 0.20 0.01 -0.13 -0.04 7.15 7.19 1uc6A14 TYR 50 HE2 0.19 -0.02 -0.09 -0.04 6.85 6.89 1uc6A14 ARG 51 H -0.01 0.52 0.14 -0.55 8.46 8.57 1uc6A14 ARG 51 HA -0.49 0.33 0.82 -0.75 4.34 4.24 1uc6A14 ARG 51 HB2 -1.54 -0.14 -0.17 -0.04 1.90 0.00 1uc6A14 ARG 51 HB3 -1.71 0.01 0.11 -0.04 1.80 0.16 1uc6A14 ARG 51 HG2 -0.58 0.41 -0.24 -0.04 1.67 1.22 1uc6A14 ARG 51 HG3 -0.76 -0.37 0.11 -0.04 1.67 0.61 1uc6A14 ARG 51 HD2 -1.48 -0.07 -0.05 -0.04 3.22 1.58 1uc6A14 ARG 51 HD3 -0.55 0.07 -0.14 -0.04 3.22 2.55 1uc6A14 PRO 52 HA -0.41 0.17 0.53 -0.51 4.44 4.21 1uc6A14 PRO 52 HB2 -0.01 -0.16 0.08 -0.04 2.28 2.15 1uc6A14 PRO 52 HB3 0.22 0.04 0.12 -0.04 2.02 2.36 1uc6A14 PRO 52 HG2 -0.07 -0.02 0.11 -0.04 2.03 2.00 1uc6A14 PRO 52 HG3 -0.40 0.09 0.13 -0.04 2.03 1.80 1uc6A14 PRO 52 HD2 -0.34 0.17 0.31 -0.04 3.68 3.78 1uc6A14 PRO 52 HD3 -0.49 0.33 0.40 -0.04 3.65 3.84 1uc6A14 LEU 53 H 0.01 0.68 0.23 -0.55 8.37 8.75 1uc6A14 LEU 53 HA -0.07 0.07 0.34 -0.75 4.35 3.93 1uc6A14 LEU 53 HB2 0.04 0.08 0.19 -0.04 1.64 1.90 1uc6A14 LEU 53 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.52 1uc6A14 LEU 53 HG -0.01 -0.06 0.02 -0.04 1.64 1.54 1uc6A14 LEU 53 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.80 1uc6A14 LEU 53 HD23 -0.00 0.04 -0.08 -0.04 0.89 0.80 1uc6A14 ILE 54 H -0.01 0.05 -0.23 -0.55 8.25 7.52 1uc6A14 ILE 54 HA -0.06 0.24 0.82 -0.75 4.18 4.42 1uc6A14 ILE 54 HB -0.03 -0.00 0.15 -0.04 1.89 1.97 1uc6A14 ILE 54 HG12 0.01 -0.03 -0.01 -0.04 1.49 1.42 1uc6A14 ILE 54 HG13 0.01 0.03 -0.18 -0.04 1.21 1.03 1uc6A14 ILE 54 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1uc6A14 ILE 54 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.80 1uc6A14 LEU 55 H -0.11 0.43 -0.45 -0.55 8.37 7.69 1uc6A14 LEU 55 HA -0.06 0.15 0.90 -0.75 4.35 4.59 1uc6A14 LEU 55 HB2 -0.01 -0.06 0.07 -0.04 1.64 1.61 1uc6A14 LEU 55 HB3 -0.04 0.02 -0.10 -0.04 1.64 1.48 1uc6A14 LEU 55 HG 0.11 0.01 -0.05 -0.04 1.64 1.67 1uc6A14 LEU 55 HD13 -0.00 0.03 -0.02 -0.04 0.93 0.90 1uc6A14 LEU 55 HD23 0.10 -0.03 -0.16 -0.04 0.89 0.75 1uc6A14 ASP 56 H -0.11 0.18 0.01 -0.55 8.40 7.92 1uc6A14 ASP 56 HA -0.34 0.13 0.52 -0.75 4.63 4.19 1uc6A14 ASP 56 HB2 -0.13 0.03 0.07 -0.04 2.71 2.64 1uc6A14 ASP 56 HB3 -0.10 -0.01 0.22 -0.04 2.70 2.77 1uc6A14 GLN 57 H -0.36 0.57 0.08 -0.55 8.47 8.21 1uc6A14 GLN 57 HA -0.08 0.18 0.79 -0.75 4.36 4.49 1uc6A14 GLN 57 HB2 -0.15 0.03 -0.01 -0.04 2.15 1.98 1uc6A14 GLN 57 HB3 -0.09 0.02 0.15 -0.04 2.02 2.06 1uc6A14 GLN 57 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.32 1uc6A14 GLN 57 HG3 -0.03 0.07 0.02 -0.04 2.39 2.40 1uc6A14 GLN 57 HE21 -0.04 0.20 -0.16 -0.04 6.97 6.93 1uc6A14 GLN 57 HE22 -0.02 -0.06 -0.13 -0.04 7.69 7.44 1uc6A14 TRP 58 H -0.01 0.17 -0.14 -0.55 7.97 7.44 1uc6A14 TRP 58 HA -0.23 0.03 0.45 -0.75 4.62 4.12 1uc6A14 TRP 58 HB2 -0.15 0.01 0.11 -0.04 3.23 3.16 1uc6A14 TRP 58 HB3 -0.21 0.01 -0.00 -0.04 3.23 2.99 1uc6A14 TRP 58 HD1 -0.17 -0.00 -0.03 -0.04 7.22 6.98 1uc6A14 TRP 58 HE1 -0.19 0.01 -0.04 -0.04 10.20 9.94 1uc6A14 TRP 58 HE3 -0.29 -0.13 -0.06 -0.04 7.59 7.07 1uc6A14 TRP 58 HZ2 -0.18 0.01 -0.04 -0.04 7.44 7.19 1uc6A14 TRP 58 HZ3 -0.20 0.17 -0.40 -0.04 7.13 6.66 1uc6A14 TRP 58 HH2 -0.17 0.04 -0.03 -0.04 7.19 6.99 1uc6A14 GLN 59 H 0.15 0.13 0.09 -0.55 8.47 8.29 1uc6A14 GLN 59 HA -0.04 0.17 0.77 -0.75 4.36 4.51 1uc6A14 GLN 59 HB2 -0.19 0.22 0.11 -0.04 2.15 2.25 1uc6A14 GLN 59 HB3 -0.96 -0.12 0.24 -0.04 2.02 1.15 1uc6A14 GLN 59 HG2 0.07 -0.03 -0.01 -0.04 2.40 2.39 1uc6A14 GLN 59 HG3 -0.04 0.03 -0.08 -0.04 2.39 2.26 1uc6A14 GLN 59 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 1uc6A14 GLN 59 HE22 0.03 -0.03 -0.07 -0.04 7.69 7.58 1uc6A14 HIS 60 H 0.04 0.26 -0.00 -0.55 8.41 8.15 1uc6A14 HIS 60 HA -0.16 0.32 0.59 -0.75 4.63 4.63 1uc6A14 HIS 60 HB2 -0.16 -0.03 -0.03 -0.04 3.26 3.00 1uc6A14 HIS 60 HB3 -0.03 -0.02 0.11 -0.04 3.20 3.22 1uc6A14 HIS 60 HD2 0.04 -0.07 -0.71 -0.04 6.97 6.19 1uc6A14 HIS 60 HE1 -0.19 0.00 -0.13 -0.04 7.75 7.39 1uc6A14 VAL 61 H -0.10 0.69 0.44 -0.55 8.24 8.72 1uc6A14 VAL 61 HA 0.17 0.14 0.94 -0.75 4.13 4.62 1uc6A14 VAL 61 HB 0.02 0.04 -0.09 -0.04 2.12 2.05 1uc6A14 VAL 61 HG13 0.21 -0.01 -0.18 -0.04 0.97 0.96 1uc6A14 VAL 61 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 1uc6A14 GLU 62 H 0.16 0.15 0.14 -0.55 8.60 8.50 1uc6A14 GLU 62 HA 0.22 0.30 0.87 -0.75 4.29 4.94 1uc6A14 GLU 62 HB2 0.13 -0.03 0.10 -0.04 2.09 2.25 1uc6A14 GLU 62 HB3 0.18 0.01 0.02 -0.04 1.99 2.16 1uc6A14 GLU 62 HG2 0.31 -0.07 -0.14 -0.04 2.34 2.40 1uc6A14 GLU 62 HG3 0.17 0.00 0.01 -0.04 2.34 2.48 1uc6A14 LEU 63 H 0.00 0.95 0.19 -0.55 8.37 8.96 1uc6A14 LEU 63 HA 0.08 0.20 0.85 -0.75 4.35 4.72 1uc6A14 LEU 63 HB2 0.28 0.01 0.10 -0.04 1.64 1.98 1uc6A14 LEU 63 HB3 0.24 -0.09 0.02 -0.04 1.64 1.77 1uc6A14 LEU 63 HG -0.02 0.08 -0.64 -0.04 1.64 1.02 1uc6A14 LEU 63 HD13 -0.03 0.04 -0.29 -0.04 0.93 0.62 1uc6A14 LEU 63 HD23 0.12 -0.02 -0.17 -0.04 0.89 0.79 1uc6A14 SER 64 H 0.04 0.20 -0.11 -0.55 8.46 8.04 1uc6A14 SER 64 HA -0.01 0.13 0.65 -0.75 4.49 4.51 1uc6A14 SER 64 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 1uc6A14 SER 64 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.89 1uc6A14 ASN 65 H 0.09 0.70 0.46 -0.55 8.53 9.24 1uc6A14 ASN 65 HA 0.11 0.04 0.41 -0.75 4.76 4.56 1uc6A14 ASN 65 HB2 0.04 0.09 -0.36 -0.04 2.88 2.62 1uc6A14 ASN 65 HB3 0.03 -0.03 0.28 -0.04 2.79 3.03 1uc6A14 ASN 65 HD21 0.04 -0.02 -0.13 -0.04 7.03 6.88 1uc6A14 ASN 65 HD22 0.05 0.04 0.02 -0.04 7.74 7.81 1uc6A14 GLY 66 H 0.18 0.37 -0.07 -0.55 8.43 8.36 1uc6A14 GLY 66 HA2 -0.08 0.15 0.91 -0.51 4.01 4.48 1uc6A14 GLY 66 HA3 0.04 -0.01 0.14 -0.51 4.01 3.67 1uc6A14 THR 67 H -0.44 0.12 0.13 -0.55 8.28 7.54 1uc6A14 THR 67 HA -2.63 0.17 0.61 -0.75 4.39 1.79 1uc6A14 THR 67 HB -0.75 0.25 0.25 -0.04 4.32 4.03 1uc6A14 THR 67 HG23 -0.61 0.03 -0.17 -0.04 1.22 0.43 1uc6A14 ALA 68 H -0.64 0.02 0.01 -0.55 8.40 7.24 1uc6A14 ALA 68 HA -0.44 0.27 0.84 -0.75 4.34 4.26 1uc6A14 ALA 68 HB3 -0.22 -0.01 0.08 -0.04 1.41 1.22 1uc6A14 HIS 69 H 0.13 0.56 0.08 -0.55 8.41 8.64 1uc6A14 HIS 69 HA 0.07 0.10 0.70 -0.75 4.63 4.74 1uc6A14 HIS 69 HB2 0.66 -0.03 -0.03 -0.04 3.26 3.81 1uc6A14 HIS 69 HB3 0.36 -0.00 0.15 -0.04 3.20 3.66 1uc6A14 HIS 69 HD2 0.12 -0.02 -0.11 -0.04 6.97 6.91 1uc6A14 HIS 69 HE1 0.15 -0.00 -0.07 -0.04 7.75 7.79 1uc6A14 THR 70 H -0.06 0.30 0.10 -0.55 8.28 8.08 1uc6A14 THR 70 HA -0.08 0.10 0.72 -0.75 4.39 4.37 1uc6A14 THR 70 HB -0.07 -0.01 0.12 -0.04 4.32 4.31 1uc6A14 THR 70 HG23 -0.05 0.00 -0.14 -0.04 1.22 0.99 1uc6A14 ILE 71 H -0.17 0.67 0.41 -0.55 8.25 8.61 1uc6A14 ILE 71 HA -0.21 0.19 1.01 -0.75 4.18 4.41 1uc6A14 ILE 71 HB -0.28 -0.18 -0.02 -0.04 1.89 1.36 1uc6A14 ILE 71 HG12 -0.40 0.15 -0.01 -0.04 1.49 1.20 1uc6A14 ILE 71 HG13 -0.24 0.11 0.34 -0.04 1.21 1.37 1uc6A14 ILE 71 HG23 -0.38 0.04 -0.08 -0.04 0.93 0.47 1uc6A14 ILE 71 HD13 -0.70 -0.01 -0.03 -0.04 0.88 0.09 1uc6A14 THR 72 H -0.08 0.24 0.12 -0.55 8.28 8.01 1uc6A14 THR 72 HA -0.05 0.23 0.57 -0.75 4.39 4.38 1uc6A14 THR 72 HB -0.01 0.04 0.04 -0.04 4.32 4.35 1uc6A14 THR 72 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 1uc6A14 ASP 73 H -0.11 0.01 -0.43 -0.55 8.40 7.33 1uc6A14 ASP 73 HA -0.01 0.17 0.74 -0.75 4.63 4.78 1uc6A14 ASP 73 HB2 0.04 -0.09 0.04 -0.04 2.71 2.65 1uc6A14 ASP 73 HB3 0.10 0.06 -0.02 -0.04 2.70 2.80 1uc6A14 ALA 74 H -0.20 0.22 -0.23 -0.55 8.40 7.64 1uc6A14 ALA 74 HA -1.30 0.10 0.60 -0.75 4.34 2.98 1uc6A14 ALA 74 HB3 -0.42 0.04 -0.09 -0.04 1.41 0.89 1uc6A14 TYR 75 H -1.01 0.18 0.14 -0.55 8.29 7.04 1uc6A14 TYR 75 HA -0.08 0.11 0.71 -0.75 4.56 4.55 1uc6A14 TYR 75 HB2 0.20 0.20 0.22 -0.04 3.06 3.64 1uc6A14 TYR 75 HB3 0.05 -0.17 0.01 -0.04 2.98 2.83 1uc6A14 TYR 75 HD2 0.09 0.00 -0.11 -0.04 7.15 7.09 1uc6A14 TYR 75 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.82 1uc6A14 ALA 76 H 0.05 0.24 0.16 -0.55 8.40 8.30 1uc6A14 ALA 76 HA 0.02 0.12 0.38 -0.75 4.34 4.10 1uc6A14 ALA 76 HB3 -0.03 0.02 -0.27 -0.04 1.41 1.09 1uc6A14 GLY 77 H 0.01 0.04 -0.13 -0.55 8.43 7.81 1uc6A14 GLY 77 HA2 -0.00 0.19 0.61 -0.51 4.01 4.30 1uc6A14 GLY 77 HA3 -0.03 0.00 0.25 -0.51 4.01 3.72 1uc6A14 LYS 78 H 0.13 0.22 -0.80 -0.55 8.42 7.41 1uc6A14 LYS 78 HA 0.09 0.10 0.75 -0.75 4.32 4.51 1uc6A14 LYS 78 HB2 0.14 -0.06 -0.19 -0.04 1.87 1.71 1uc6A14 LYS 78 HB3 0.43 0.00 0.08 -0.04 1.79 2.26 1uc6A14 LYS 78 HG2 0.15 -0.04 -0.03 -0.04 1.46 1.50 1uc6A14 LYS 78 HG3 0.10 -0.06 0.05 -0.04 1.46 1.52 1uc6A14 LYS 78 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 1uc6A14 LYS 78 HD3 0.03 0.20 0.18 -0.04 1.68 2.05 1uc6A14 LYS 78 HE2 -0.05 -0.10 -0.22 -0.04 2.99 2.58 1uc6A14 LYS 78 HE3 -0.04 -0.03 -0.06 -0.04 2.99 2.82 1uc6A14 GLU 79 H 0.09 0.10 0.03 -0.55 8.60 8.27 1uc6A14 GLU 79 HA 0.15 0.18 0.36 -0.75 4.29 4.23 1uc6A14 GLU 79 HB2 0.05 -0.07 0.07 -0.04 2.09 2.10 1uc6A14 GLU 79 HB3 0.09 0.06 -0.01 -0.04 1.99 2.09 1uc6A14 GLU 79 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 1uc6A14 GLU 79 HG3 0.06 0.05 -0.02 -0.04 2.34 2.38 1uc6A14 TYR 80 H 0.28 0.68 0.39 -0.55 8.29 9.09 1uc6A14 TYR 80 HA 0.05 0.16 0.89 -0.75 4.56 4.91 1uc6A14 TYR 80 HB2 0.06 0.14 0.14 -0.04 3.06 3.35 1uc6A14 TYR 80 HB3 0.07 -0.07 -0.18 -0.04 2.98 2.77 1uc6A14 TYR 80 HD2 0.08 0.12 -0.16 -0.04 7.15 7.14 1uc6A14 TYR 80 HE2 -0.13 -0.01 0.02 -0.04 6.85 6.69 1uc6A14 ILE 81 H -0.09 0.75 0.16 -0.55 8.25 8.52 1uc6A14 ILE 81 HA -0.09 0.34 0.95 -0.75 4.18 4.63 1uc6A14 ILE 81 HB 0.19 -0.01 -0.04 -0.04 1.89 1.99 1uc6A14 ILE 81 HG12 0.30 -0.08 -0.22 -0.04 1.49 1.45 1uc6A14 ILE 81 HG13 -0.18 0.03 -0.21 -0.04 1.21 0.80 1uc6A14 ILE 81 HG23 -0.20 0.09 0.11 -0.04 0.93 0.89 1uc6A14 ILE 81 HD13 0.18 -0.01 -0.06 -0.04 0.88 0.94 1uc6A14 ILE 82 H 0.04 1.01 0.24 -0.55 8.25 8.98 1uc6A14 ILE 82 HA 0.26 0.37 1.16 -0.75 4.18 5.22 1uc6A14 ILE 82 HB 0.08 -0.07 0.17 -0.04 1.89 2.03 1uc6A14 ILE 82 HG12 0.35 -0.05 -0.25 -0.04 1.49 1.49 1uc6A14 ILE 82 HG13 0.18 0.21 -0.13 -0.04 1.21 1.42 1uc6A14 ILE 82 HG23 0.24 -0.01 -0.18 -0.04 0.93 0.93 1uc6A14 ILE 82 HD13 0.10 -0.02 -0.12 -0.04 0.88 0.80 1uc6A14 GLN 83 H 0.08 0.55 0.23 -0.55 8.47 8.79 1uc6A14 GLN 83 HA -0.01 0.30 0.75 -0.75 4.36 4.65 1uc6A14 GLN 83 HB2 -0.02 -0.01 -0.05 -0.04 2.15 2.03 1uc6A14 GLN 83 HB3 -0.43 -0.06 0.03 -0.04 2.02 1.52 1uc6A14 GLN 83 HG2 0.14 -0.11 -0.32 -0.04 2.40 2.07 1uc6A14 GLN 83 HG3 0.05 0.03 -0.62 -0.04 2.39 1.80 1uc6A14 GLN 83 HE21 0.10 0.18 -0.51 -0.04 6.97 6.71 1uc6A14 GLN 83 HE22 0.09 -0.06 -0.08 -0.04 7.69 7.60 1uc6A14 VAL 84 H -0.03 0.70 0.30 -0.55 8.24 8.66 1uc6A14 VAL 84 HA -0.11 0.29 1.09 -0.75 4.13 4.65 1uc6A14 VAL 84 HB -0.18 -0.10 0.16 -0.04 2.12 1.96 1uc6A14 VAL 84 HG13 -0.70 0.01 -0.00 -0.04 0.97 0.24 1uc6A14 VAL 84 HG23 -0.28 0.02 -0.08 -0.04 0.95 0.57 1uc6A14 ALA 85 H -0.03 0.79 0.43 -0.55 8.40 9.04 1uc6A14 ALA 85 HA -0.17 0.14 0.77 -0.75 4.34 4.33 1uc6A14 ALA 85 HB3 -0.48 0.03 -0.14 -0.04 1.41 0.79 1uc6A14 ALA 86 H -0.39 0.26 0.21 -0.55 8.40 7.93 1uc6A14 ALA 86 HA -0.98 0.14 0.74 -0.75 4.34 3.50 1uc6A14 ALA 86 HB3 -1.09 0.01 -0.11 -0.04 1.41 0.18 1uc6A14 LYS 87 H -0.84 0.23 0.12 -0.55 8.42 7.38 1uc6A14 LYS 87 HA -0.34 0.28 0.67 -0.75 4.32 4.18 1uc6A14 LYS 87 HB2 -0.28 0.00 0.03 -0.04 1.87 1.58 1uc6A14 LYS 87 HB3 -0.79 -0.01 -0.23 -0.04 1.79 0.71 1uc6A14 LYS 87 HG2 -0.15 0.24 -0.54 -0.04 1.46 0.98 1uc6A14 LYS 87 HG3 0.04 -0.13 -0.30 -0.04 1.46 1.03 1uc6A14 LYS 87 HD2 -0.27 -0.04 -0.17 -0.04 1.69 1.17 1uc6A14 LYS 87 HD3 -0.40 -0.06 -0.17 -0.04 1.68 1.01 1uc6A14 LYS 87 HE2 -0.04 -0.12 -0.26 -0.04 2.99 2.54 1uc6A14 LYS 87 HE3 0.08 0.18 -0.16 -0.04 2.99 3.05 1uc6A14 ASP 88 H -0.15 0.39 0.27 -0.55 8.40 8.37 1uc6A14 ASP 88 HA -0.08 0.14 0.67 -0.75 4.63 4.61 1uc6A14 ASP 88 HB2 0.06 0.04 0.06 -0.04 2.71 2.83 1uc6A14 ASP 88 HB3 0.04 0.34 0.23 -0.04 2.70 3.27 1uc6A14 ASN 89 H 0.03 0.71 0.32 -0.55 8.53 9.04 1uc6A14 ASN 89 HA 0.01 0.10 0.42 -0.75 4.76 4.54 1uc6A14 ASN 89 HB2 0.01 0.16 0.09 -0.04 2.88 3.10 1uc6A14 ASN 89 HB3 0.04 -0.01 -0.04 -0.04 2.79 2.73 1uc6A14 ASN 89 HD21 0.03 0.01 -0.04 -0.04 7.03 6.98 1uc6A14 ASN 89 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.67 1uc6A14 GLU 90 H 0.10 0.01 -0.20 -0.55 8.60 7.96 1uc6A14 GLU 90 HA 0.06 0.17 0.63 -0.75 4.29 4.39 1uc6A14 GLU 90 HB2 0.14 -0.06 0.17 -0.04 2.09 2.30 1uc6A14 GLU 90 HB3 0.09 0.03 0.06 -0.04 1.99 2.13 1uc6A14 GLU 90 HG2 0.06 0.00 0.02 -0.04 2.34 2.39 1uc6A14 GLU 90 HG3 0.05 0.02 0.05 -0.04 2.34 2.42 1uc6A14 ILE 91 H 0.11 0.03 -0.05 -0.55 8.25 7.78 1uc6A14 ILE 91 HA 0.07 0.17 0.72 -0.75 4.18 4.39 1uc6A14 ILE 91 HB 0.09 -0.11 0.21 -0.04 1.89 2.04 1uc6A14 ILE 91 HG12 0.06 0.06 0.06 -0.04 1.49 1.63 1uc6A14 ILE 91 HG13 0.07 0.00 -0.12 -0.04 1.21 1.12 1uc6A14 ILE 91 HG23 0.06 0.00 -0.06 -0.04 0.93 0.89 1uc6A14 ILE 91 HD13 0.11 0.06 0.12 -0.04 0.88 1.12 1uc6A14 GLY 92 H 0.08 0.25 0.01 -0.55 8.43 8.23 1uc6A14 GLY 92 HA2 0.14 0.26 0.31 -0.51 4.01 4.22 1uc6A14 GLY 92 HA3 0.16 -0.01 0.30 -0.51 4.01 3.96 1uc6A14 THR 93 H 0.10 0.35 0.34 -0.55 8.28 8.52 1uc6A14 THR 93 HA 0.15 0.12 0.88 -0.75 4.39 4.79 1uc6A14 THR 93 HB 0.01 0.21 -0.40 -0.04 4.32 4.10 1uc6A14 THR 93 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 1uc6A14 TRP 94 H 0.39 0.13 0.06 -0.55 7.97 8.01 1uc6A14 TRP 94 HA -0.03 0.13 0.76 -0.75 4.62 4.72 1uc6A14 TRP 94 HB2 -0.12 -0.05 0.11 -0.04 3.23 3.12 1uc6A14 TRP 94 HB3 -0.20 0.11 -0.01 -0.04 3.23 3.10 1uc6A14 TRP 94 HD1 0.01 -0.11 -0.33 -0.04 7.22 6.75 1uc6A14 TRP 94 HE1 0.05 0.00 -0.12 -0.04 10.20 10.09 1uc6A14 TRP 94 HE3 -0.42 0.04 -0.08 -0.04 7.59 7.09 1uc6A14 TRP 94 HZ2 -0.07 -0.01 -0.08 -0.04 7.44 7.24 1uc6A14 TRP 94 HZ3 -0.18 -0.02 -0.09 -0.04 7.13 6.80 1uc6A14 TRP 94 HH2 -0.31 -0.02 -0.08 -0.04 7.19 6.74 1uc6A14 SER 95 H -0.16 0.73 0.45 -0.55 8.46 8.93 1uc6A14 SER 95 HA -0.12 0.07 0.57 -0.75 4.49 4.26 1uc6A14 SER 95 HB2 -0.28 -0.25 0.14 -0.04 3.95 3.52 1uc6A14 SER 95 HB3 -0.19 -0.01 0.14 -0.04 3.93 3.84 1uc6A14 ASP 96 H -0.14 0.12 0.14 -0.55 8.40 7.97 1uc6A14 ASP 96 HA -0.27 0.12 0.56 -0.75 4.63 4.29 1uc6A14 ASP 96 HB2 -0.06 0.01 0.07 -0.04 2.71 2.68 1uc6A14 ASP 96 HB3 -0.05 0.01 -0.08 -0.04 2.70 2.54 1uc6A14 TRP 97 H -0.09 0.12 0.03 -0.55 7.97 7.48 1uc6A14 TRP 97 HA -0.10 0.08 0.28 -0.75 4.62 4.12 1uc6A14 TRP 97 HB2 -0.09 -0.02 0.14 -0.04 3.23 3.22 1uc6A14 TRP 97 HB3 -0.18 0.01 -0.05 -0.04 3.23 2.97 1uc6A14 TRP 97 HD1 -0.08 -0.02 0.01 -0.04 7.22 7.09 1uc6A14 TRP 97 HE1 -0.07 -0.01 -0.05 -0.04 10.20 10.03 1uc6A14 TRP 97 HE3 -0.23 0.02 -0.37 -0.04 7.59 6.97 1uc6A14 TRP 97 HZ2 0.05 -0.01 -0.11 -0.04 7.44 7.33 1uc6A14 TRP 97 HZ3 -0.28 0.06 -0.43 -0.04 7.13 6.44 1uc6A14 TRP 97 HH2 -0.63 -0.02 -0.20 -0.04 7.19 6.30 1uc6A14 SER 98 H 0.02 0.40 0.32 -0.55 8.46 8.65 1uc6A14 SER 98 HA 0.04 0.09 0.66 -0.75 4.49 4.53 1uc6A14 SER 98 HB2 -0.01 -0.06 0.18 -0.04 3.95 4.02 1uc6A14 SER 98 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.92 1uc6A14 VAL 99 H -0.00 0.33 0.27 -0.55 8.24 8.29 1uc6A14 VAL 99 HA 0.01 0.08 0.57 -0.75 4.13 4.05 1uc6A14 VAL 99 HB -0.04 -0.04 0.25 -0.04 2.12 2.25 1uc6A14 VAL 99 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 1uc6A14 VAL 99 HG23 0.00 -0.00 0.06 -0.04 0.95 0.96 1uc6A14 ALA 100 H 0.01 0.25 0.18 -0.55 8.40 8.30 1uc6A14 ALA 100 HA -0.03 0.10 0.51 -0.75 4.34 4.16 1uc6A14 ALA 100 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1uc6A14 ALA 101 H -0.04 0.86 0.16 -0.55 8.40 8.83 1uc6A14 ALA 101 HA -0.02 0.06 0.54 -0.75 4.34 4.17 1uc6A14 ALA 101 HB3 0.03 0.06 0.01 -0.04 1.41 1.46 1uc6A14 HIS 102 H 0.08 0.17 0.17 -0.55 8.41 8.29 1uc6A14 HIS 102 HA 0.09 0.50 1.10 -0.75 4.63 5.57 1uc6A14 HIS 102 HB2 0.05 -0.03 0.19 -0.04 3.26 3.43 1uc6A14 HIS 102 HB3 0.06 -0.03 0.02 -0.04 3.20 3.21 1uc6A14 HIS 102 HD2 0.05 0.03 -0.37 -0.04 6.97 6.63 1uc6A14 HIS 102 HE1 0.04 -0.02 -0.05 -0.04 7.75 7.68 1uc6A14 ALA 103 H 0.19 0.51 0.27 -0.55 8.40 8.82 1uc6A14 ALA 103 HA 0.10 0.19 0.79 -0.75 4.34 4.67 1uc6A14 ALA 103 HB3 0.08 0.01 -0.04 -0.04 1.41 1.41 1uc6A14 THR 104 H 0.06 0.26 0.07 -0.55 8.28 8.13 1uc6A14 THR 104 HA 0.03 0.19 0.59 -0.75 4.39 4.44 1uc6A14 THR 104 HB 0.05 0.15 0.02 -0.04 4.32 4.50 1uc6A14 THR 104 HG23 0.09 -0.00 -0.15 -0.04 1.22 1.11 1uc6A14 PRO 105 HA 0.06 -0.02 0.27 -0.51 4.44 4.24 1uc6A14 PRO 105 HB2 0.05 0.16 -0.43 -0.04 2.28 2.02 1uc6A14 PRO 105 HB3 -0.00 0.01 -0.59 -0.04 2.02 1.41 1uc6A14 PRO 105 HG2 -0.03 0.09 -0.47 -0.04 2.03 1.58 1uc6A14 PRO 105 HG3 -0.12 0.04 -0.56 -0.04 2.03 1.34 1uc6A14 PRO 105 HD2 -0.05 0.38 -0.49 -0.04 3.68 3.48 1uc6A14 PRO 105 HD3 -0.12 0.04 -0.28 -0.04 3.65 3.25 1uc6A14 TRP 106 H 0.24 0.20 0.04 -0.55 7.97 7.90 1uc6A14 TRP 106 HA -0.01 0.02 0.30 -0.75 4.62 4.18 1uc6A14 TRP 106 HB2 -0.01 0.08 -0.14 -0.04 3.23 3.12 1uc6A14 TRP 106 HB3 -0.01 -0.05 -0.13 -0.04 3.23 3.00 1uc6A14 TRP 106 HD1 -0.00 -0.01 -0.11 -0.04 7.22 7.06 1uc6A14 TRP 106 HE1 -0.00 -0.02 -0.11 -0.04 10.20 10.03 1uc6A14 TRP 106 HE3 -0.01 -0.16 -0.61 -0.04 7.59 6.76 1uc6A14 TRP 106 HZ2 -0.00 -0.04 -0.04 -0.04 7.44 7.31 1uc6A14 TRP 106 HZ3 -0.01 0.04 -0.19 -0.04 7.13 6.93 1uc6A14 TRP 106 HH2 -0.01 -0.03 -0.03 -0.04 7.19 7.08 1uc6A14 THR 107 H 0.15 0.16 0.13 -0.55 8.28 8.17 1uc6A14 THR 107 HA -0.15 0.08 0.53 -0.75 4.39 4.09 1uc6A14 THR 107 HB -0.03 -0.08 0.18 -0.04 4.32 4.35 1uc6A14 THR 107 HG23 -0.05 -0.02 -0.22 -0.04 1.22 0.88 1uc6A14 GLU 108 H -0.54 0.41 0.13 -0.55 8.60 8.06 1uc6A14 GLU 108 HA -0.88 0.03 0.45 -0.75 4.29 3.14 1uc6A14 GLU 108 HB2 -0.89 0.07 0.14 -0.04 2.09 1.36 1uc6A14 GLU 108 HB3 -0.47 -0.01 0.18 -0.04 1.99 1.65 1uc6A14 GLU 108 HG2 -2.35 0.02 -0.05 -0.04 2.34 -0.08 1uc6A14 GLU 108 HG3 -0.83 0.00 -0.01 -0.04 2.34 1.46 1uc6A14 GLU 109 H -0.20 0.28 0.15 -0.55 8.60 8.28 1uc6A14 GLU 109 HA -0.12 0.17 0.51 -0.75 4.29 4.10 1uc6A14 GLU 109 HB2 -0.06 -0.02 0.01 -0.04 2.09 1.98 1uc6A14 GLU 109 HB3 -0.10 0.05 -0.21 -0.04 1.99 1.69 1uc6A14 GLU 109 HG2 -0.10 0.03 -0.35 -0.04 2.34 1.88 1uc6A14 GLU 109 HG3 -0.06 0.02 0.01 -0.04 2.34 2.27