============================================================================= 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 3.140 4.526 0.643 -99.200 -91.000 TRP6 30 1.020 1.367 3.750 -0.704 -99.200 -91.000 TRP 36 1.040 14.796 4.250 1.725 -99.200 -91.000 TRP6 36 1.020 15.947 2.195 1.567 -99.200 -91.000 PHE 42 1.000 20.051 4.464 -1.418 -99.200 -91.000 PHE 46 1.000 6.969 2.690 -0.450 -99.200 -91.000 PHE 47 1.000 7.076 -4.760 -4.818 -99.200 -91.000 TYR 50 0.840 -6.531 -2.863 -4.618 -99.200 -91.000 TRP 58 1.040 -3.576 -11.511 -0.234 -99.200 -91.000 TRP6 58 1.020 -3.783 -9.399 0.799 -99.200 -91.000 HIS 60 0.900 2.331 -7.529 -7.450 -99.200 -91.000 HIS 69 0.900 -2.325 2.978 -6.035 -99.200 -91.000 TYR 75 0.840 -17.256 -4.625 -3.488 -99.200 -91.000 TYR 80 0.840 -11.399 -3.855 -0.970 -99.200 -91.000 TRP 94 1.040 10.623 -8.841 -4.623 -99.200 -91.000 TRP6 94 1.020 8.278 -8.587 -4.568 -99.200 -91.000 TRP 97 1.040 3.096 -9.994 1.007 -99.200 -91.000 TRP6 97 1.020 3.385 -8.615 -0.885 -99.200 -91.000 HIS 102 0.900 -7.853 -4.572 8.992 -99.200 -91.000 TRP 106 1.040 -19.694 8.673 1.922 -99.200 -91.000 TRP6 106 1.020 -20.915 9.325 0.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uc6A1 GLY 1 HA2 0.00 0.02 0.15 -0.51 4.01 3.68 1uc6A1 GLY 1 HA3 0.01 0.01 0.20 -0.51 4.01 3.72 1uc6A1 PRO 2 HA 0.02 0.11 0.33 -0.51 4.44 4.39 1uc6A1 PRO 2 HB2 0.04 -0.02 -0.05 -0.04 2.28 2.21 1uc6A1 PRO 2 HB3 0.03 0.05 -0.01 -0.04 2.02 2.04 1uc6A1 PRO 2 HG2 0.04 -0.20 -0.92 -0.04 2.03 0.91 1uc6A1 PRO 2 HG3 0.04 0.21 -0.28 -0.04 2.03 1.95 1uc6A1 PRO 2 HD2 0.02 0.06 0.01 -0.04 3.68 3.73 1uc6A1 PRO 2 HD3 0.02 0.13 0.05 -0.04 3.65 3.81 1uc6A1 LEU 3 H 0.01 0.15 -1.42 -0.55 8.37 6.56 1uc6A1 LEU 3 HA -0.00 0.01 0.24 -0.75 4.35 3.85 1uc6A1 LEU 3 HB2 0.02 0.11 0.08 -0.04 1.64 1.81 1uc6A1 LEU 3 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 1uc6A1 LEU 3 HG 0.01 -0.06 -0.03 -0.04 1.64 1.52 1uc6A1 LEU 3 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1uc6A1 LEU 3 HD23 0.01 0.08 -0.21 -0.04 0.89 0.73 1uc6A1 GLY 4 H -0.02 0.13 -0.11 -0.55 8.43 7.89 1uc6A1 GLY 4 HA2 -0.04 0.03 0.35 -0.51 4.01 3.84 1uc6A1 GLY 4 HA3 0.07 0.27 0.88 -0.51 4.01 4.72 1uc6A1 SER 5 H 0.07 0.37 -0.41 -0.55 8.46 7.95 1uc6A1 SER 5 HA 0.18 0.15 0.44 -0.75 4.49 4.50 1uc6A1 SER 5 HB2 0.12 -0.03 0.07 -0.04 3.95 4.06 1uc6A1 SER 5 HB3 0.07 0.02 -0.00 -0.04 3.93 3.98 1uc6A1 VAL 6 H 0.02 0.16 -1.15 -0.55 8.24 6.71 1uc6A1 VAL 6 HA 0.04 -0.05 0.27 -0.75 4.13 3.64 1uc6A1 VAL 6 HB 0.05 0.10 -0.15 -0.04 2.12 2.09 1uc6A1 VAL 6 HG13 0.00 -0.06 -0.03 -0.04 0.97 0.84 1uc6A1 VAL 6 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.87 1uc6A1 LYS 7 H 0.03 0.00 0.12 -0.55 8.42 8.01 1uc6A1 LYS 7 HA -0.04 0.17 0.37 -0.75 4.32 4.06 1uc6A1 LYS 7 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 1uc6A1 LYS 7 HB3 -0.01 -0.11 0.12 -0.04 1.79 1.74 1uc6A1 LYS 7 HG2 -0.09 0.20 -0.19 -0.04 1.46 1.35 1uc6A1 LYS 7 HG3 -0.05 0.00 -0.06 -0.04 1.46 1.31 1uc6A1 LYS 7 HD2 -0.03 -0.08 -0.19 -0.04 1.69 1.36 1uc6A1 LYS 7 HD3 -0.06 0.05 -0.12 -0.04 1.68 1.51 1uc6A1 LYS 7 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 1uc6A1 LYS 7 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1uc6A1 PRO 8 HA -0.17 -0.04 0.33 -0.51 4.44 4.06 1uc6A1 PRO 8 HB2 -0.57 -0.00 -0.06 -0.04 2.28 1.61 1uc6A1 PRO 8 HB3 -1.32 -0.01 0.04 -0.04 2.02 0.68 1uc6A1 PRO 8 HG2 -0.64 -0.11 -0.16 -0.04 2.03 1.09 1uc6A1 PRO 8 HG3 -0.99 0.07 -0.05 -0.04 2.03 1.01 1uc6A1 PRO 8 HD2 -0.25 0.15 0.04 -0.04 3.68 3.58 1uc6A1 PRO 8 HD3 -0.13 0.20 0.07 -0.04 3.65 3.74 1uc6A1 ASP 9 H -0.00 -0.00 0.10 -0.55 8.40 7.95 1uc6A1 ASP 9 HA -0.03 0.12 0.39 -0.75 4.63 4.36 1uc6A1 ASP 9 HB2 0.06 -0.10 0.11 -0.04 2.71 2.74 1uc6A1 ASP 9 HB3 0.02 0.03 -0.03 -0.04 2.70 2.68 1uc6A1 PRO 10 HA -0.04 0.11 0.41 -0.51 4.44 4.40 1uc6A1 PRO 10 HB2 0.00 -0.00 0.09 -0.04 2.28 2.33 1uc6A1 PRO 10 HB3 -0.01 -0.06 0.16 -0.04 2.02 2.08 1uc6A1 PRO 10 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 1uc6A1 PRO 10 HG3 -0.02 0.09 0.11 -0.04 2.03 2.17 1uc6A1 PRO 10 HD2 0.00 0.01 0.19 -0.04 3.68 3.84 1uc6A1 PRO 10 HD3 -0.02 0.15 0.21 -0.04 3.65 3.95 1uc6A1 PRO 11 HA 0.10 0.03 0.37 -0.51 4.44 4.44 1uc6A1 PRO 11 HB2 -0.12 -0.02 -0.05 -0.04 2.28 2.05 1uc6A1 PRO 11 HB3 0.14 0.06 0.06 -0.04 2.02 2.25 1uc6A1 PRO 11 HG2 -0.08 -0.05 0.03 -0.04 2.03 1.89 1uc6A1 PRO 11 HG3 -0.02 0.12 -0.15 -0.04 2.03 1.94 1uc6A1 PRO 11 HD2 -0.03 0.00 0.20 -0.04 3.68 3.81 1uc6A1 PRO 11 HD3 -0.04 0.21 0.01 -0.04 3.65 3.78 1uc6A1 GLU 12 H 0.10 0.40 0.06 -0.55 8.60 8.62 1uc6A1 GLU 12 HA 0.05 0.17 0.92 -0.75 4.29 4.68 1uc6A1 GLU 12 HB2 0.07 -0.02 0.01 -0.04 2.09 2.11 1uc6A1 GLU 12 HB3 0.07 0.05 -0.05 -0.04 1.99 2.01 1uc6A1 GLU 12 HG2 0.05 -0.15 0.15 -0.04 2.34 2.35 1uc6A1 GLU 12 HG3 0.04 0.08 0.04 -0.04 2.34 2.46 1uc6A1 ASN 13 H 0.06 0.14 0.13 -0.55 8.53 8.31 1uc6A1 ASN 13 HA 0.06 0.02 0.27 -0.75 4.76 4.35 1uc6A1 ASN 13 HB2 0.06 -0.03 -0.20 -0.04 2.88 2.67 1uc6A1 ASN 13 HB3 0.07 0.08 0.01 -0.04 2.79 2.91 1uc6A1 ASN 13 HD21 0.02 0.04 -0.05 -0.04 7.03 7.01 1uc6A1 ASN 13 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.67 1uc6A1 VAL 14 H 0.08 0.00 -0.42 -0.55 8.24 7.35 1uc6A1 VAL 14 HA 0.23 0.31 0.70 -0.75 4.13 4.62 1uc6A1 VAL 14 HB 0.06 -0.08 0.11 -0.04 2.12 2.16 1uc6A1 VAL 14 HG13 0.09 0.01 -0.14 -0.04 0.97 0.88 1uc6A1 VAL 14 HG23 0.03 -0.04 -0.28 -0.04 0.95 0.62 1uc6A1 VAL 15 H 0.13 0.84 0.36 -0.55 8.24 9.03 1uc6A1 VAL 15 HA 0.08 0.10 0.91 -0.75 4.13 4.46 1uc6A1 VAL 15 HB 0.05 -0.04 -0.05 -0.04 2.12 2.04 1uc6A1 VAL 15 HG13 0.05 0.00 -0.04 -0.04 0.97 0.94 1uc6A1 VAL 15 HG23 0.05 0.01 -0.18 -0.04 0.95 0.79 1uc6A1 ALA 16 H 0.10 0.19 0.02 -0.55 8.40 8.16 1uc6A1 ALA 16 HA 0.10 0.16 0.74 -0.75 4.34 4.58 1uc6A1 ALA 16 HB3 0.12 0.01 -0.13 -0.04 1.41 1.37 1uc6A1 ARG 17 H 0.04 0.58 0.15 -0.55 8.46 8.68 1uc6A1 ARG 17 HA 0.04 0.19 0.73 -0.75 4.34 4.54 1uc6A1 ARG 17 HB2 0.02 0.01 0.01 -0.04 1.90 1.89 1uc6A1 ARG 17 HB3 0.00 -0.04 0.08 -0.04 1.80 1.79 1uc6A1 ARG 17 HG2 0.00 0.05 -0.15 -0.04 1.67 1.53 1uc6A1 ARG 17 HG3 0.02 0.03 0.05 -0.04 1.67 1.73 1uc6A1 ARG 17 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 1uc6A1 ARG 17 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1uc6A1 PRO 18 HA 0.03 0.11 0.67 -0.51 4.44 4.74 1uc6A1 PRO 18 HB2 0.11 -0.05 -0.08 -0.04 2.28 2.22 1uc6A1 PRO 18 HB3 0.06 0.09 -0.24 -0.04 2.02 1.90 1uc6A1 PRO 18 HG2 0.07 -0.02 0.08 -0.04 2.03 2.12 1uc6A1 PRO 18 HG3 0.06 0.12 0.07 -0.04 2.03 2.24 1uc6A1 PRO 18 HD2 0.03 0.06 0.20 -0.04 3.68 3.94 1uc6A1 PRO 18 HD3 0.05 0.21 0.28 -0.04 3.65 4.15 1uc6A1 VAL 19 H 0.03 0.41 0.26 -0.55 8.24 8.38 1uc6A1 VAL 19 HA -0.04 0.16 0.56 -0.75 4.13 4.06 1uc6A1 VAL 19 HB 0.01 0.01 0.25 -0.04 2.12 2.34 1uc6A1 VAL 19 HG13 -0.06 -0.05 -0.00 -0.04 0.97 0.82 1uc6A1 VAL 19 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.85 1uc6A1 PRO 20 HA -0.55 0.11 0.39 -0.51 4.44 3.88 1uc6A1 PRO 20 HB2 -0.48 0.03 0.02 -0.04 2.28 1.81 1uc6A1 PRO 20 HB3 -0.29 0.06 0.11 -0.04 2.02 1.86 1uc6A1 PRO 20 HG2 -0.20 -0.00 0.04 -0.04 2.03 1.83 1uc6A1 PRO 20 HG3 -0.15 0.07 0.09 -0.04 2.03 2.00 1uc6A1 PRO 20 HD2 -0.10 0.01 0.26 -0.04 3.68 3.81 1uc6A1 PRO 20 HD3 -0.08 0.36 0.31 -0.04 3.65 4.20 1uc6A1 SER 21 H -0.19 0.05 -0.35 -0.55 8.46 7.43 1uc6A1 SER 21 HA -0.35 0.20 0.69 -0.75 4.49 4.27 1uc6A1 SER 21 HB2 -0.09 -0.01 -0.03 -0.04 3.95 3.77 1uc6A1 SER 21 HB3 -0.11 0.02 0.10 -0.04 3.93 3.90 1uc6A1 ASN 22 H -0.00 0.25 -0.37 -0.55 8.53 7.86 1uc6A1 ASN 22 HA 0.17 0.26 0.83 -0.75 4.76 5.27 1uc6A1 ASN 22 HB2 0.02 -0.00 -0.15 -0.04 2.88 2.70 1uc6A1 ASN 22 HB3 0.05 -0.15 0.20 -0.04 2.79 2.85 1uc6A1 ASN 22 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 1uc6A1 ASN 22 HD22 0.02 0.03 -0.02 -0.04 7.74 7.73 1uc6A1 PRO 23 HA 0.24 0.26 0.54 -0.51 4.44 4.97 1uc6A1 PRO 23 HB2 -0.16 -0.00 0.29 -0.04 2.28 2.37 1uc6A1 PRO 23 HB3 -0.39 0.01 0.16 -0.04 2.02 1.76 1uc6A1 PRO 23 HG2 0.03 0.02 0.00 -0.04 2.03 2.04 1uc6A1 PRO 23 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1uc6A1 PRO 23 HD2 0.17 0.07 0.15 -0.04 3.68 4.03 1uc6A1 PRO 23 HD3 0.51 0.19 0.03 -0.04 3.65 4.34 1uc6A1 ARG 24 H 0.09 -0.10 -0.78 -0.55 8.46 7.12 1uc6A1 ARG 24 HA -0.01 0.29 0.47 -0.75 4.34 4.34 1uc6A1 ARG 24 HB2 0.03 -0.12 -0.30 -0.04 1.90 1.46 1uc6A1 ARG 24 HB3 0.01 0.07 -0.02 -0.04 1.80 1.82 1uc6A1 ARG 24 HG2 0.05 0.36 0.16 -0.04 1.67 2.21 1uc6A1 ARG 24 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1uc6A1 ARG 24 HD2 0.04 0.05 0.02 -0.04 3.22 3.29 1uc6A1 ARG 24 HD3 0.10 -0.04 -0.10 -0.04 3.22 3.14 1uc6A1 ARG 25 H 0.05 -0.02 0.08 -0.55 8.46 8.01 1uc6A1 ARG 25 HA -0.05 0.22 0.76 -0.75 4.34 4.52 1uc6A1 ARG 25 HB2 -0.00 -0.01 0.04 -0.04 1.90 1.89 1uc6A1 ARG 25 HB3 0.00 -0.02 0.16 -0.04 1.80 1.89 1uc6A1 ARG 25 HG2 -0.04 -0.03 -0.23 -0.04 1.67 1.33 1uc6A1 ARG 25 HG3 -0.05 -0.02 -0.25 -0.04 1.67 1.31 1uc6A1 ARG 25 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.08 1uc6A1 ARG 25 HD3 -0.05 0.01 -0.10 -0.04 3.22 3.05 1uc6A1 LEU 26 H -0.07 0.44 0.16 -0.55 8.37 8.36 1uc6A1 LEU 26 HA -0.00 0.16 0.90 -0.75 4.35 4.65 1uc6A1 LEU 26 HB2 -0.09 0.06 0.05 -0.04 1.64 1.62 1uc6A1 LEU 26 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.52 1uc6A1 LEU 26 HG -0.04 0.04 -0.35 -0.04 1.64 1.25 1uc6A1 LEU 26 HD13 -0.01 -0.02 -0.26 -0.04 0.93 0.59 1uc6A1 LEU 26 HD23 0.04 0.01 -0.47 -0.04 0.89 0.42 1uc6A1 GLU 27 H -0.01 0.43 0.15 -0.55 8.60 8.63 1uc6A1 GLU 27 HA -0.04 0.03 0.49 -0.75 4.29 4.01 1uc6A1 GLU 27 HB2 -0.04 -0.08 0.06 -0.04 2.09 1.99 1uc6A1 GLU 27 HB3 -0.02 0.03 0.22 -0.04 1.99 2.18 1uc6A1 GLU 27 HG2 -0.06 0.00 -0.05 -0.04 2.34 2.20 1uc6A1 GLU 27 HG3 -0.08 0.05 -0.21 -0.04 2.34 2.07 1uc6A1 VAL 28 H 0.05 0.58 0.45 -0.55 8.24 8.77 1uc6A1 VAL 28 HA 0.14 0.04 0.61 -0.75 4.13 4.16 1uc6A1 VAL 28 HB 0.46 -0.07 0.18 -0.04 2.12 2.65 1uc6A1 VAL 28 HG13 0.39 -0.01 -0.20 -0.04 0.97 1.11 1uc6A1 VAL 28 HG23 0.16 -0.03 -0.06 -0.04 0.95 0.98 1uc6A1 THR 29 H 0.06 0.58 0.41 -0.55 8.28 8.78 1uc6A1 THR 29 HA -0.43 0.14 1.03 -0.75 4.39 4.37 1uc6A1 THR 29 HB -0.10 0.05 0.08 -0.04 4.32 4.31 1uc6A1 THR 29 HG23 -0.19 -0.04 0.04 -0.04 1.22 0.99 1uc6A1 TRP 30 H -0.58 0.71 0.43 -0.55 7.97 7.97 1uc6A1 TRP 30 HA -0.07 0.40 0.44 -0.75 4.62 4.64 1uc6A1 TRP 30 HB2 -0.16 0.02 0.03 -0.04 3.23 3.08 1uc6A1 TRP 30 HB3 -0.11 -0.02 -0.25 -0.04 3.23 2.81 1uc6A1 TRP 30 HD1 -0.71 0.01 -0.31 -0.04 7.22 6.17 1uc6A1 TRP 30 HE1 -1.46 0.22 0.06 -0.04 10.20 8.98 1uc6A1 TRP 30 HE3 -0.06 -0.00 -0.60 -0.04 7.59 6.89 1uc6A1 TRP 30 HZ2 -0.14 0.03 -0.18 -0.04 7.44 7.11 1uc6A1 TRP 30 HZ3 0.04 -0.02 -0.13 -0.04 7.13 6.98 1uc6A1 TRP 30 HH2 -0.03 -0.09 -0.16 -0.04 7.19 6.88 1uc6A1 GLN 31 H 0.25 0.59 0.22 -0.55 8.47 8.99 1uc6A1 GLN 31 HA 0.06 0.08 0.69 -0.75 4.36 4.44 1uc6A1 GLN 31 HB2 0.04 -0.00 -0.28 -0.04 2.15 1.87 1uc6A1 GLN 31 HB3 0.09 0.02 -0.14 -0.04 2.02 1.94 1uc6A1 GLN 31 HG2 0.05 -0.04 0.01 -0.04 2.40 2.37 1uc6A1 GLN 31 HG3 0.09 0.01 0.10 -0.04 2.39 2.56 1uc6A1 GLN 31 HE21 -0.03 -0.02 0.04 -0.04 6.97 6.93 1uc6A1 GLN 31 HE22 -0.05 -0.06 0.09 -0.04 7.69 7.63 1uc6A1 THR 32 H 0.17 0.08 0.14 -0.55 8.28 8.12 1uc6A1 THR 32 HA 0.32 0.10 0.47 -0.75 4.39 4.52 1uc6A1 THR 32 HB 0.29 0.12 0.02 -0.04 4.32 4.70 1uc6A1 THR 32 HG23 0.27 -0.01 0.04 -0.04 1.22 1.49 1uc6A1 PRO 33 HA 0.09 0.07 0.38 -0.51 4.44 4.47 1uc6A1 PRO 33 HB2 0.14 -0.22 -0.02 -0.04 2.28 2.14 1uc6A1 PRO 33 HB3 0.05 0.12 -0.07 -0.04 2.02 2.07 1uc6A1 PRO 33 HG2 -0.13 -0.04 -0.01 -0.04 2.03 1.81 1uc6A1 PRO 33 HG3 -0.02 0.25 -0.34 -0.04 2.03 1.88 1uc6A1 PRO 33 HD2 -0.03 0.07 0.16 -0.04 3.68 3.84 1uc6A1 PRO 33 HD3 0.04 0.16 0.20 -0.04 3.65 4.01 1uc6A1 SER 34 H 0.08 0.15 0.16 -0.55 8.46 8.30 1uc6A1 SER 34 HA 0.09 0.18 0.41 -0.75 4.49 4.41 1uc6A1 SER 34 HB2 0.05 -0.00 -0.01 -0.04 3.95 3.95 1uc6A1 SER 34 HB3 0.05 0.02 0.10 -0.04 3.93 4.06 1uc6A1 THR 35 H 0.11 -0.03 -0.29 -0.55 8.28 7.51 1uc6A1 THR 35 HA 0.05 0.10 0.44 -0.75 4.39 4.23 1uc6A1 THR 35 HB 0.14 0.03 -0.11 -0.04 4.32 4.35 1uc6A1 THR 35 HG23 0.04 0.00 0.02 -0.04 1.22 1.24 1uc6A1 TRP 36 H 0.28 0.08 -0.52 -0.55 7.97 7.26 1uc6A1 TRP 36 HA -0.08 0.08 0.48 -0.75 4.62 4.34 1uc6A1 TRP 36 HB2 -0.02 -0.13 0.05 -0.04 3.23 3.09 1uc6A1 TRP 36 HB3 0.02 0.07 -0.06 -0.04 3.23 3.22 1uc6A1 TRP 36 HD1 0.05 -0.06 -0.30 -0.04 7.22 6.86 1uc6A1 TRP 36 HE1 0.08 0.25 0.02 -0.04 10.20 10.50 1uc6A1 TRP 36 HE3 -0.12 -0.11 -0.11 -0.04 7.59 7.21 1uc6A1 TRP 36 HZ2 -0.05 -0.06 -0.09 -0.04 7.44 7.20 1uc6A1 TRP 36 HZ3 -0.18 0.15 -0.14 -0.04 7.13 6.93 1uc6A1 TRP 36 HH2 -0.21 0.02 -0.07 -0.04 7.19 6.89 1uc6A1 PRO 37 HA -0.06 0.13 0.41 -0.51 4.44 4.42 1uc6A1 PRO 37 HB2 -0.15 -0.33 0.25 -0.04 2.28 2.01 1uc6A1 PRO 37 HB3 -0.12 0.03 0.10 -0.04 2.02 1.99 1uc6A1 PRO 37 HG2 -0.51 -0.00 0.11 -0.04 2.03 1.58 1uc6A1 PRO 37 HG3 -0.31 0.10 0.10 -0.04 2.03 1.88 1uc6A1 PRO 37 HD2 -1.43 0.09 0.09 -0.04 3.68 2.40 1uc6A1 PRO 37 HD3 -0.74 0.21 0.28 -0.04 3.65 3.36 1uc6A1 ASP 38 H -0.09 0.12 0.10 -0.55 8.40 7.99 1uc6A1 ASP 38 HA 0.07 0.25 0.80 -0.75 4.63 5.00 1uc6A1 ASP 38 HB2 0.03 0.05 0.11 -0.04 2.71 2.86 1uc6A1 ASP 38 HB3 0.08 -0.09 0.17 -0.04 2.70 2.82 1uc6A1 PRO 39 HA 0.51 0.22 0.40 -0.51 4.44 5.07 1uc6A1 PRO 39 HB2 0.21 0.04 0.03 -0.04 2.28 2.51 1uc6A1 PRO 39 HB3 0.31 0.05 0.08 -0.04 2.02 2.43 1uc6A1 PRO 39 HG2 0.13 -0.02 0.03 -0.04 2.03 2.13 1uc6A1 PRO 39 HG3 0.15 0.07 0.08 -0.04 2.03 2.29 1uc6A1 PRO 39 HD2 0.11 -0.01 0.26 -0.04 3.68 4.00 1uc6A1 PRO 39 HD3 0.17 0.44 0.23 -0.04 3.65 4.45 1uc6A1 GLU 40 H 0.12 0.01 -0.34 -0.55 8.60 7.84 1uc6A1 GLU 40 HA 0.08 0.19 0.55 -0.75 4.29 4.36 1uc6A1 GLU 40 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 1uc6A1 GLU 40 HB3 0.02 0.01 -0.02 -0.04 1.99 1.97 1uc6A1 GLU 40 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 1uc6A1 GLU 40 HG3 0.04 0.05 0.01 -0.04 2.34 2.39 1uc6A1 SER 41 H 0.03 0.01 -0.06 -0.55 8.46 7.90 1uc6A1 SER 41 HA -0.11 0.06 0.37 -0.75 4.49 4.05 1uc6A1 SER 41 HB2 -0.12 0.03 0.06 -0.04 3.95 3.88 1uc6A1 SER 41 HB3 -0.33 0.02 0.07 -0.04 3.93 3.65 1uc6A1 PHE 42 H 0.19 0.11 -0.70 -0.55 8.34 7.39 1uc6A1 PHE 42 HA 0.11 0.16 0.86 -0.75 4.62 5.00 1uc6A1 PHE 42 HB2 0.11 0.18 0.12 -0.04 3.15 3.52 1uc6A1 PHE 42 HB3 0.60 -0.02 0.01 -0.04 3.06 3.61 1uc6A1 PHE 42 HD2 -0.08 -0.02 -0.02 -0.04 7.28 7.12 1uc6A1 PHE 42 HE2 -0.13 -0.06 -0.06 -0.04 7.38 7.08 1uc6A1 PHE 42 HZ -0.13 -0.04 -0.02 -0.04 7.32 7.09 1uc6A1 PRO 43 HA 0.11 0.17 0.46 -0.51 4.44 4.66 1uc6A1 PRO 43 HB2 0.03 -0.16 0.23 -0.04 2.28 2.34 1uc6A1 PRO 43 HB3 0.04 0.07 0.11 -0.04 2.02 2.19 1uc6A1 PRO 43 HG2 0.02 -0.06 0.07 -0.04 2.03 2.03 1uc6A1 PRO 43 HG3 0.03 0.13 0.06 -0.04 2.03 2.21 1uc6A1 PRO 43 HD2 0.07 -0.06 0.15 -0.04 3.68 3.80 1uc6A1 PRO 43 HD3 0.00 0.33 -0.38 -0.04 3.65 3.56 1uc6A1 LEU 44 H 0.06 0.23 0.41 -0.55 8.37 8.53 1uc6A1 LEU 44 HA -0.32 0.14 0.82 -0.75 4.35 4.23 1uc6A1 LEU 44 HB2 -0.28 0.07 0.23 -0.04 1.64 1.62 1uc6A1 LEU 44 HB3 -0.65 -0.05 0.13 -0.04 1.64 1.02 1uc6A1 LEU 44 HG -0.97 0.05 0.03 -0.04 1.64 0.71 1uc6A1 LEU 44 HD13 -1.67 -0.02 0.01 -0.04 0.93 -0.79 1uc6A1 LEU 44 HD23 -1.23 -0.03 -0.10 -0.04 0.89 -0.52 1uc6A1 LYS 45 H -0.44 0.52 0.26 -0.55 8.42 8.21 1uc6A1 LYS 45 HA -0.30 0.21 0.58 -0.75 4.32 4.06 1uc6A1 LYS 45 HB2 -0.34 0.02 -0.13 -0.04 1.87 1.38 1uc6A1 LYS 45 HB3 -0.84 -0.07 -0.16 -0.04 1.79 0.69 1uc6A1 LYS 45 HG2 -0.28 -0.09 -0.27 -0.04 1.46 0.77 1uc6A1 LYS 45 HG3 -0.16 -0.00 -0.14 -0.04 1.46 1.12 1uc6A1 LYS 45 HD2 -0.07 0.04 -0.11 -0.04 1.69 1.51 1uc6A1 LYS 45 HD3 -0.06 0.00 -0.17 -0.04 1.68 1.42 1uc6A1 LYS 45 HE2 0.06 -0.04 -0.13 -0.04 2.99 2.84 1uc6A1 LYS 45 HE3 -0.00 -0.06 -0.09 -0.04 2.99 2.80 1uc6A1 PHE 46 H -0.13 0.57 0.25 -0.55 8.34 8.48 1uc6A1 PHE 46 HA -0.50 0.30 0.78 -0.75 4.62 4.45 1uc6A1 PHE 46 HB2 -0.00 -0.05 0.20 -0.04 3.15 3.26 1uc6A1 PHE 46 HB3 -0.47 -0.05 -0.04 -0.04 3.06 2.46 1uc6A1 PHE 46 HD2 -0.17 0.11 0.05 -0.04 7.28 7.23 1uc6A1 PHE 46 HE2 -0.07 -0.04 -0.05 -0.04 7.38 7.19 1uc6A1 PHE 46 HZ -0.02 -0.09 -0.12 -0.04 7.32 7.05 1uc6A1 PHE 47 H -0.18 0.31 0.05 -0.55 8.34 7.97 1uc6A1 PHE 47 HA 0.08 0.29 0.98 -0.75 4.62 5.22 1uc6A1 PHE 47 HB2 0.30 -0.06 0.13 -0.04 3.15 3.48 1uc6A1 PHE 47 HB3 0.51 0.03 -0.04 -0.04 3.06 3.52 1uc6A1 PHE 47 HD2 -0.25 0.02 -0.16 -0.04 7.28 6.86 1uc6A1 PHE 47 HE2 -0.85 -0.02 -0.19 -0.04 7.38 6.28 1uc6A1 PHE 47 HZ -0.75 -0.01 -0.18 -0.04 7.32 6.34 1uc6A1 LEU 48 H 0.13 0.57 0.26 -0.55 8.37 8.79 1uc6A1 LEU 48 HA -0.00 0.36 0.93 -0.75 4.35 4.88 1uc6A1 LEU 48 HB2 -0.12 0.00 -0.11 -0.04 1.64 1.38 1uc6A1 LEU 48 HB3 0.04 -0.09 -0.00 -0.04 1.64 1.55 1uc6A1 LEU 48 HG 0.18 0.01 -0.22 -0.04 1.64 1.56 1uc6A1 LEU 48 HD13 -0.06 0.01 -0.22 -0.04 0.93 0.63 1uc6A1 LEU 48 HD23 0.31 -0.02 -0.19 -0.04 0.89 0.94 1uc6A1 ARG 49 H 0.03 0.55 0.18 -0.55 8.46 8.67 1uc6A1 ARG 49 HA 0.01 -0.01 0.67 -0.75 4.34 4.25 1uc6A1 ARG 49 HB2 0.01 -0.08 -0.00 -0.04 1.90 1.79 1uc6A1 ARG 49 HB3 -0.33 0.15 -0.12 -0.04 1.80 1.46 1uc6A1 ARG 49 HG2 -0.47 0.31 0.19 -0.04 1.67 1.66 1uc6A1 ARG 49 HG3 -0.99 -0.08 0.13 -0.04 1.67 0.69 1uc6A1 ARG 49 HD2 -2.25 0.02 -0.12 -0.04 3.22 0.82 1uc6A1 ARG 49 HD3 -2.41 -0.05 -0.04 -0.04 3.22 0.68 1uc6A1 TYR 50 H -0.33 0.12 0.07 -0.55 8.29 7.60 1uc6A1 TYR 50 HA 0.21 0.31 0.86 -0.75 4.56 5.19 1uc6A1 TYR 50 HB2 0.47 0.02 -0.17 -0.04 3.06 3.35 1uc6A1 TYR 50 HB3 0.27 0.01 -0.15 -0.04 2.98 3.06 1uc6A1 TYR 50 HD2 0.32 0.03 -0.16 -0.04 7.15 7.31 1uc6A1 TYR 50 HE2 0.17 0.03 -0.07 -0.04 6.85 6.94 1uc6A1 ARG 51 H -0.17 0.45 0.14 -0.55 8.46 8.33 1uc6A1 ARG 51 HA -0.53 0.37 1.10 -0.75 4.34 4.54 1uc6A1 ARG 51 HB2 -1.61 -0.08 -0.15 -0.04 1.90 0.02 1uc6A1 ARG 51 HB3 -1.44 -0.02 0.12 -0.04 1.80 0.42 1uc6A1 ARG 51 HG2 -0.62 0.23 0.21 -0.04 1.67 1.45 1uc6A1 ARG 51 HG3 -1.01 -0.22 -0.26 -0.04 1.67 0.14 1uc6A1 ARG 51 HD2 -0.63 -0.01 -0.17 -0.04 3.22 2.37 1uc6A1 ARG 51 HD3 -0.51 0.01 -0.06 -0.04 3.22 2.63 1uc6A1 PRO 52 HA -0.85 0.16 0.50 -0.51 4.44 3.75 1uc6A1 PRO 52 HB2 -0.23 -0.26 0.14 -0.04 2.28 1.88 1uc6A1 PRO 52 HB3 -0.17 0.05 0.15 -0.04 2.02 2.00 1uc6A1 PRO 52 HG2 -0.26 0.00 0.14 -0.04 2.03 1.87 1uc6A1 PRO 52 HG3 -0.40 0.08 0.12 -0.04 2.03 1.80 1uc6A1 PRO 52 HD2 -0.41 0.14 0.37 -0.04 3.68 3.74 1uc6A1 PRO 52 HD3 -0.48 0.29 0.35 -0.04 3.65 3.77 1uc6A1 LEU 53 H -0.11 0.39 0.26 -0.55 8.37 8.37 1uc6A1 LEU 53 HA -0.16 0.16 0.53 -0.75 4.35 4.13 1uc6A1 LEU 53 HB2 -0.06 0.19 0.23 -0.04 1.64 1.97 1uc6A1 LEU 53 HB3 -0.05 -0.04 0.14 -0.04 1.64 1.65 1uc6A1 LEU 53 HG -0.09 0.01 0.10 -0.04 1.64 1.62 1uc6A1 LEU 53 HD13 -0.15 0.02 -0.10 -0.04 0.93 0.66 1uc6A1 LEU 53 HD23 -0.09 -0.02 0.04 -0.04 0.89 0.78 1uc6A1 ILE 54 H -0.12 -0.09 -0.66 -0.55 8.25 6.84 1uc6A1 ILE 54 HA -0.05 0.23 0.84 -0.75 4.18 4.45 1uc6A1 ILE 54 HB 0.00 0.01 0.04 -0.04 1.89 1.90 1uc6A1 ILE 54 HG12 0.09 -0.02 -0.07 -0.04 1.49 1.45 1uc6A1 ILE 54 HG13 -0.01 -0.06 -0.03 -0.04 1.21 1.07 1uc6A1 ILE 54 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 1uc6A1 ILE 54 HD13 0.15 0.01 -0.08 -0.04 0.88 0.92 1uc6A1 LEU 55 H -0.17 0.10 -0.14 -0.55 8.37 7.62 1uc6A1 LEU 55 HA -0.11 0.15 0.81 -0.75 4.35 4.46 1uc6A1 LEU 55 HB2 -0.12 -0.08 -0.01 -0.04 1.64 1.39 1uc6A1 LEU 55 HB3 -0.15 0.01 -0.06 -0.04 1.64 1.39 1uc6A1 LEU 55 HG -0.06 0.13 0.05 -0.04 1.64 1.72 1uc6A1 LEU 55 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 1uc6A1 LEU 55 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.73 1uc6A1 ASP 56 H -0.14 0.17 0.02 -0.55 8.40 7.90 1uc6A1 ASP 56 HA -0.36 0.18 0.53 -0.75 4.63 4.22 1uc6A1 ASP 56 HB2 -0.14 0.02 0.07 -0.04 2.71 2.61 1uc6A1 ASP 56 HB3 -0.12 -0.01 0.21 -0.04 2.70 2.74 1uc6A1 GLN 57 H -0.38 0.61 -0.06 -0.55 8.47 8.09 1uc6A1 GLN 57 HA -0.14 0.16 0.91 -0.75 4.36 4.53 1uc6A1 GLN 57 HB2 -0.16 -0.08 -0.13 -0.04 2.15 1.74 1uc6A1 GLN 57 HB3 -0.20 0.03 0.17 -0.04 2.02 1.98 1uc6A1 GLN 57 HG2 -0.08 0.00 -0.12 -0.04 2.40 2.16 1uc6A1 GLN 57 HG3 -0.07 0.04 -0.01 -0.04 2.39 2.30 1uc6A1 GLN 57 HE21 -0.05 0.03 -0.06 -0.04 6.97 6.85 1uc6A1 GLN 57 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.55 1uc6A1 TRP 58 H -0.02 0.19 -0.00 -0.55 7.97 7.59 1uc6A1 TRP 58 HA -0.23 0.07 0.55 -0.75 4.62 4.25 1uc6A1 TRP 58 HB2 -0.16 -0.03 0.12 -0.04 3.23 3.11 1uc6A1 TRP 58 HB3 -0.26 0.10 -0.01 -0.04 3.23 3.01 1uc6A1 TRP 58 HD1 -0.14 -0.01 -0.03 -0.04 7.22 6.99 1uc6A1 TRP 58 HE1 -0.13 -0.01 -0.04 -0.04 10.20 9.98 1uc6A1 TRP 58 HE3 -0.28 -0.08 -0.14 -0.04 7.59 7.04 1uc6A1 TRP 58 HZ2 -0.12 -0.02 -0.03 -0.04 7.44 7.23 1uc6A1 TRP 58 HZ3 -0.16 0.34 0.02 -0.04 7.13 7.29 1uc6A1 TRP 58 HH2 -0.11 0.03 0.03 -0.04 7.19 7.10 1uc6A1 GLN 59 H 0.02 0.16 0.07 -0.55 8.47 8.17 1uc6A1 GLN 59 HA -0.06 0.11 0.47 -0.75 4.36 4.13 1uc6A1 GLN 59 HB2 -0.68 -0.29 0.17 -0.04 2.15 1.31 1uc6A1 GLN 59 HB3 -0.38 -0.06 0.11 -0.04 2.02 1.65 1uc6A1 GLN 59 HG2 -0.34 0.20 0.06 -0.04 2.40 2.28 1uc6A1 GLN 59 HG3 -1.08 -0.01 0.09 -0.04 2.39 1.35 1uc6A1 GLN 59 HE21 -0.08 0.07 -0.01 -0.04 6.97 6.91 1uc6A1 GLN 59 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 1uc6A1 HIS 60 H 0.05 0.13 0.08 -0.55 8.41 8.12 1uc6A1 HIS 60 HA 0.02 0.21 0.75 -0.75 4.63 4.85 1uc6A1 HIS 60 HB2 0.02 0.08 -0.22 -0.04 3.26 3.10 1uc6A1 HIS 60 HB3 0.05 -0.05 0.13 -0.04 3.20 3.29 1uc6A1 HIS 60 HD2 0.08 -0.02 -0.06 -0.04 6.97 6.92 1uc6A1 HIS 60 HE1 0.12 -0.01 -0.14 -0.04 7.75 7.68 1uc6A1 VAL 61 H 0.19 0.64 0.20 -0.55 8.24 8.73 1uc6A1 VAL 61 HA 0.04 0.14 1.01 -0.75 4.13 4.56 1uc6A1 VAL 61 HB 0.01 -0.04 0.05 -0.04 2.12 2.10 1uc6A1 VAL 61 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.92 1uc6A1 VAL 61 HG23 0.29 0.03 -0.20 -0.04 0.95 1.03 1uc6A1 GLU 62 H 0.02 0.17 0.15 -0.55 8.60 8.40 1uc6A1 GLU 62 HA 0.11 0.29 0.95 -0.75 4.29 4.88 1uc6A1 GLU 62 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 1uc6A1 GLU 62 HB3 0.08 0.01 -0.09 -0.04 1.99 1.95 1uc6A1 GLU 62 HG2 0.32 0.07 -0.22 -0.04 2.34 2.47 1uc6A1 GLU 62 HG3 -0.14 -0.01 -0.17 -0.04 2.34 1.98 1uc6A1 LEU 63 H -0.02 0.69 0.18 -0.55 8.37 8.67 1uc6A1 LEU 63 HA 0.10 0.14 0.99 -0.75 4.35 4.82 1uc6A1 LEU 63 HB2 0.29 0.16 0.27 -0.04 1.64 2.32 1uc6A1 LEU 63 HB3 0.27 -0.22 0.19 -0.04 1.64 1.84 1uc6A1 LEU 63 HG 0.10 0.05 -0.29 -0.04 1.64 1.46 1uc6A1 LEU 63 HD13 0.11 0.03 -0.20 -0.04 0.93 0.84 1uc6A1 LEU 63 HD23 0.34 -0.01 -0.11 -0.04 0.89 1.07 1uc6A1 SER 64 H 0.04 0.23 -0.00 -0.55 8.46 8.19 1uc6A1 SER 64 HA -0.04 0.06 0.28 -0.75 4.49 4.04 1uc6A1 SER 64 HB2 0.04 -0.04 0.03 -0.04 3.95 3.94 1uc6A1 SER 64 HB3 0.01 0.06 -0.00 -0.04 3.93 3.96 1uc6A1 ASN 65 H 0.09 -0.09 -0.39 -0.55 8.53 7.59 1uc6A1 ASN 65 HA 0.16 0.31 0.50 -0.75 4.76 4.98 1uc6A1 ASN 65 HB2 0.06 -0.08 -0.32 -0.04 2.88 2.50 1uc6A1 ASN 65 HB3 0.06 -0.06 0.12 -0.04 2.79 2.87 1uc6A1 ASN 65 HD21 0.07 0.51 0.35 -0.04 7.03 7.91 1uc6A1 ASN 65 HD22 0.10 0.07 0.18 -0.04 7.74 8.04 1uc6A1 GLY 66 H 0.23 0.18 -0.09 -0.55 8.43 8.20 1uc6A1 GLY 66 HA2 0.01 0.10 0.74 -0.51 4.01 4.36 1uc6A1 GLY 66 HA3 0.13 -0.01 0.27 -0.51 4.01 3.89 1uc6A1 THR 67 H -0.26 0.06 0.19 -0.55 8.28 7.72 1uc6A1 THR 67 HA -1.32 0.24 0.81 -0.75 4.39 3.36 1uc6A1 THR 67 HB -0.42 0.19 0.17 -0.04 4.32 4.22 1uc6A1 THR 67 HG23 -0.05 0.03 -0.16 -0.04 1.22 0.99 1uc6A1 ALA 68 H -0.48 -0.09 0.02 -0.55 8.40 7.31 1uc6A1 ALA 68 HA -0.60 0.28 0.82 -0.75 4.34 4.08 1uc6A1 ALA 68 HB3 -0.24 -0.01 0.04 -0.04 1.41 1.17 1uc6A1 HIS 69 H -0.58 0.54 0.05 -0.55 8.41 7.88 1uc6A1 HIS 69 HA -0.06 0.05 0.69 -0.75 4.63 4.55 1uc6A1 HIS 69 HB2 0.28 -0.02 -0.04 -0.04 3.26 3.45 1uc6A1 HIS 69 HB3 0.30 0.05 0.05 -0.04 3.20 3.56 1uc6A1 HIS 69 HD2 0.12 -0.02 -0.23 -0.04 6.97 6.79 1uc6A1 HIS 69 HE1 0.11 0.01 -0.05 -0.04 7.75 7.78 1uc6A1 THR 70 H -0.39 0.19 0.14 -0.55 8.28 7.67 1uc6A1 THR 70 HA -0.11 0.21 0.88 -0.75 4.39 4.61 1uc6A1 THR 70 HB -0.14 -0.02 0.08 -0.04 4.32 4.20 1uc6A1 THR 70 HG23 -0.08 -0.01 -0.15 -0.04 1.22 0.94 1uc6A1 ILE 71 H -0.11 0.52 0.16 -0.55 8.25 8.27 1uc6A1 ILE 71 HA -0.16 0.18 0.97 -0.75 4.18 4.42 1uc6A1 ILE 71 HB -0.38 -0.08 -0.02 -0.04 1.89 1.36 1uc6A1 ILE 71 HG12 0.12 0.01 -0.13 -0.04 1.49 1.45 1uc6A1 ILE 71 HG13 -0.08 0.18 0.24 -0.04 1.21 1.51 1uc6A1 ILE 71 HG23 -0.22 0.03 -0.05 -0.04 0.93 0.64 1uc6A1 ILE 71 HD13 -0.28 0.00 -0.08 -0.04 0.88 0.48 1uc6A1 THR 72 H -0.07 0.25 0.12 -0.55 8.28 8.02 1uc6A1 THR 72 HA -0.06 0.28 0.67 -0.75 4.39 4.52 1uc6A1 THR 72 HB -0.01 0.04 0.05 -0.04 4.32 4.35 1uc6A1 THR 72 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.04 1uc6A1 ASP 73 H -0.13 -0.02 -0.50 -0.55 8.40 7.20 1uc6A1 ASP 73 HA 0.01 0.21 0.75 -0.75 4.63 4.84 1uc6A1 ASP 73 HB2 0.06 -0.09 0.01 -0.04 2.71 2.65 1uc6A1 ASP 73 HB3 0.18 0.03 -0.00 -0.04 2.70 2.86 1uc6A1 ALA 74 H -0.19 0.29 -0.27 -0.55 8.40 7.69 1uc6A1 ALA 74 HA -1.31 0.06 0.63 -0.75 4.34 2.97 1uc6A1 ALA 74 HB3 -0.40 0.04 -0.13 -0.04 1.41 0.88 1uc6A1 TYR 75 H -0.82 0.11 0.09 -0.55 8.29 7.13 1uc6A1 TYR 75 HA -0.09 0.10 0.57 -0.75 4.56 4.39 1uc6A1 TYR 75 HB2 0.21 0.04 0.14 -0.04 3.06 3.41 1uc6A1 TYR 75 HB3 0.03 -0.21 0.02 -0.04 2.98 2.78 1uc6A1 TYR 75 HD2 0.03 0.02 -0.09 -0.04 7.15 7.07 1uc6A1 TYR 75 HE2 0.03 0.01 -0.03 -0.04 6.85 6.81 1uc6A1 ALA 76 H -0.03 0.19 0.20 -0.55 8.40 8.21 1uc6A1 ALA 76 HA -0.02 0.17 0.26 -0.75 4.34 4.00 1uc6A1 ALA 76 HB3 -0.11 -0.02 -0.09 -0.04 1.41 1.14 1uc6A1 GLY 77 H -0.09 -0.02 -0.11 -0.55 8.43 7.67 1uc6A1 GLY 77 HA2 -0.06 0.18 0.59 -0.51 4.01 4.21 1uc6A1 GLY 77 HA3 -0.09 -0.03 0.25 -0.51 4.01 3.63 1uc6A1 LYS 78 H 0.10 0.08 -0.44 -0.55 8.42 7.61 1uc6A1 LYS 78 HA 0.06 0.18 0.89 -0.75 4.32 4.69 1uc6A1 LYS 78 HB2 0.34 -0.04 0.01 -0.04 1.87 2.14 1uc6A1 LYS 78 HB3 0.13 -0.05 0.05 -0.04 1.79 1.88 1uc6A1 LYS 78 HG2 0.08 -0.13 -0.48 -0.04 1.46 0.89 1uc6A1 LYS 78 HG3 0.27 -0.03 -0.09 -0.04 1.46 1.57 1uc6A1 LYS 78 HD2 0.06 -0.02 -0.08 -0.04 1.69 1.60 1uc6A1 LYS 78 HD3 0.04 0.01 -0.03 -0.04 1.68 1.67 1uc6A1 LYS 78 HE2 0.00 0.10 -0.00 -0.04 2.99 3.05 1uc6A1 LYS 78 HE3 -0.00 -0.06 -0.30 -0.04 2.99 2.59 1uc6A1 GLU 79 H 0.04 0.07 0.14 -0.55 8.60 8.30 1uc6A1 GLU 79 HA 0.09 0.30 0.61 -0.75 4.29 4.54 1uc6A1 GLU 79 HB2 -0.08 -0.07 0.11 -0.04 2.09 2.01 1uc6A1 GLU 79 HB3 -0.10 0.03 0.03 -0.04 1.99 1.90 1uc6A1 GLU 79 HG2 0.00 0.09 -0.09 -0.04 2.34 2.30 1uc6A1 GLU 79 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.26 1uc6A1 TYR 80 H 0.19 0.68 0.35 -0.55 8.29 8.96 1uc6A1 TYR 80 HA -0.00 0.19 0.91 -0.75 4.56 4.91 1uc6A1 TYR 80 HB2 0.06 0.08 0.02 -0.04 3.06 3.17 1uc6A1 TYR 80 HB3 0.10 -0.04 -0.17 -0.04 2.98 2.83 1uc6A1 TYR 80 HD2 0.11 0.05 -0.41 -0.04 7.15 6.87 1uc6A1 TYR 80 HE2 0.12 0.02 -0.05 -0.04 6.85 6.89 1uc6A1 ILE 81 H -0.08 0.54 0.15 -0.55 8.25 8.31 1uc6A1 ILE 81 HA 0.35 0.29 0.82 -0.75 4.18 4.89 1uc6A1 ILE 81 HB 0.25 -0.02 0.01 -0.04 1.89 2.09 1uc6A1 ILE 81 HG12 0.45 -0.06 -0.06 -0.04 1.49 1.78 1uc6A1 ILE 81 HG13 0.24 0.09 -0.29 -0.04 1.21 1.21 1uc6A1 ILE 81 HG23 -0.18 -0.02 0.17 -0.04 0.93 0.85 1uc6A1 ILE 81 HD13 0.18 0.00 -0.07 -0.04 0.88 0.95 1uc6A1 ILE 82 H 0.24 0.64 0.19 -0.55 8.25 8.77 1uc6A1 ILE 82 HA 0.32 0.34 0.88 -0.75 4.18 4.97 1uc6A1 ILE 82 HB 0.18 -0.04 0.04 -0.04 1.89 2.03 1uc6A1 ILE 82 HG12 0.32 -0.09 -0.22 -0.04 1.49 1.46 1uc6A1 ILE 82 HG13 0.25 0.24 -0.04 -0.04 1.21 1.61 1uc6A1 ILE 82 HG23 0.31 -0.02 -0.26 -0.04 0.93 0.91 1uc6A1 ILE 82 HD13 0.17 -0.02 -0.15 -0.04 0.88 0.84 1uc6A1 GLN 83 H 0.18 0.58 0.35 -0.55 8.47 9.02 1uc6A1 GLN 83 HA 0.03 0.30 0.96 -0.75 4.36 4.89 1uc6A1 GLN 83 HB2 -0.10 -0.02 0.05 -0.04 2.15 2.03 1uc6A1 GLN 83 HB3 -0.48 -0.06 0.08 -0.04 2.02 1.52 1uc6A1 GLN 83 HG2 0.09 -0.14 -0.22 -0.04 2.40 2.09 1uc6A1 GLN 83 HG3 0.04 0.34 -0.29 -0.04 2.39 2.43 1uc6A1 GLN 83 HE21 0.08 0.25 -0.55 -0.04 6.97 6.72 1uc6A1 GLN 83 HE22 0.07 -0.07 -0.16 -0.04 7.69 7.50 1uc6A1 VAL 84 H -0.01 0.63 0.34 -0.55 8.24 8.65 1uc6A1 VAL 84 HA -0.07 0.28 1.02 -0.75 4.13 4.62 1uc6A1 VAL 84 HB -0.22 -0.04 0.09 -0.04 2.12 1.91 1uc6A1 VAL 84 HG13 -0.78 0.03 -0.09 -0.04 0.97 0.09 1uc6A1 VAL 84 HG23 -0.26 -0.01 -0.19 -0.04 0.95 0.45 1uc6A1 ALA 85 H 0.12 0.37 0.29 -0.55 8.40 8.63 1uc6A1 ALA 85 HA 0.04 0.17 0.98 -0.75 4.34 4.77 1uc6A1 ALA 85 HB3 0.22 0.02 0.10 -0.04 1.41 1.71 1uc6A1 ALA 86 H -0.17 0.30 0.25 -0.55 8.40 8.23 1uc6A1 ALA 86 HA -0.65 0.21 0.89 -0.75 4.34 4.03 1uc6A1 ALA 86 HB3 -0.42 0.03 -0.06 -0.04 1.41 0.92 1uc6A1 LYS 87 H -0.70 0.28 0.22 -0.55 8.42 7.67 1uc6A1 LYS 87 HA -0.34 0.22 0.46 -0.75 4.32 3.91 1uc6A1 LYS 87 HB2 -0.45 0.07 -0.23 -0.04 1.87 1.22 1uc6A1 LYS 87 HB3 -0.58 0.00 -0.15 -0.04 1.79 1.02 1uc6A1 LYS 87 HG2 -0.24 -0.23 0.03 -0.04 1.46 0.97 1uc6A1 LYS 87 HG3 -0.70 -0.08 -0.15 -0.04 1.46 0.49 1uc6A1 LYS 87 HD2 -0.23 -0.05 -0.22 -0.04 1.69 1.15 1uc6A1 LYS 87 HD3 -0.15 0.44 -0.22 -0.04 1.68 1.70 1uc6A1 LYS 87 HE2 0.03 -0.10 -0.02 -0.04 2.99 2.86 1uc6A1 LYS 87 HE3 -0.37 -0.06 -0.08 -0.04 2.99 2.44 1uc6A1 ASP 88 H -0.17 0.11 0.16 -0.55 8.40 7.96 1uc6A1 ASP 88 HA -0.09 0.22 0.96 -0.75 4.63 4.97 1uc6A1 ASP 88 HB2 0.09 0.09 0.03 -0.04 2.71 2.87 1uc6A1 ASP 88 HB3 0.05 0.29 0.20 -0.04 2.70 3.19 1uc6A1 ASN 89 H -0.01 0.59 0.26 -0.55 8.53 8.82 1uc6A1 ASN 89 HA -0.03 0.02 0.34 -0.75 4.76 4.34 1uc6A1 ASN 89 HB2 0.00 0.30 0.25 -0.04 2.88 3.39 1uc6A1 ASN 89 HB3 0.02 -0.03 -0.02 -0.04 2.79 2.71 1uc6A1 ASN 89 HD21 0.01 0.00 -0.02 -0.04 7.03 6.99 1uc6A1 ASN 89 HD22 0.01 -0.07 -0.00 -0.04 7.74 7.64 1uc6A1 GLU 90 H 0.07 0.04 -0.18 -0.55 8.60 7.98 1uc6A1 GLU 90 HA 0.04 0.08 0.45 -0.75 4.29 4.10 1uc6A1 GLU 90 HB2 0.10 -0.04 0.14 -0.04 2.09 2.25 1uc6A1 GLU 90 HB3 0.06 0.02 0.03 -0.04 1.99 2.06 1uc6A1 GLU 90 HG2 0.03 0.00 0.04 -0.04 2.34 2.37 1uc6A1 GLU 90 HG3 0.02 0.03 0.05 -0.04 2.34 2.39 1uc6A1 ILE 91 H 0.08 0.05 -0.00 -0.55 8.25 7.83 1uc6A1 ILE 91 HA 0.05 0.14 0.79 -0.75 4.18 4.41 1uc6A1 ILE 91 HB 0.07 -0.02 0.08 -0.04 1.89 1.98 1uc6A1 ILE 91 HG12 0.05 0.04 -0.03 -0.04 1.49 1.50 1uc6A1 ILE 91 HG13 0.06 -0.11 -0.12 -0.04 1.21 1.00 1uc6A1 ILE 91 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.84 1uc6A1 ILE 91 HD13 0.06 -0.00 0.01 -0.04 0.88 0.90 1uc6A1 GLY 92 H 0.07 0.14 0.11 -0.55 8.43 8.20 1uc6A1 GLY 92 HA2 0.07 0.13 0.42 -0.51 4.01 4.11 1uc6A1 GLY 92 HA3 0.15 -0.00 0.38 -0.51 4.01 4.02 1uc6A1 THR 93 H -0.01 0.26 0.27 -0.55 8.28 8.25 1uc6A1 THR 93 HA 0.06 0.17 0.91 -0.75 4.39 4.79 1uc6A1 THR 93 HB -0.03 -0.04 0.21 -0.04 4.32 4.42 1uc6A1 THR 93 HG23 0.03 -0.03 0.02 -0.04 1.22 1.19 1uc6A1 TRP 94 H 0.29 0.15 -0.22 -0.55 7.97 7.64 1uc6A1 TRP 94 HA -0.05 0.05 0.43 -0.75 4.62 4.30 1uc6A1 TRP 94 HB2 -0.12 -0.02 0.08 -0.04 3.23 3.13 1uc6A1 TRP 94 HB3 -0.23 0.01 -0.13 -0.04 3.23 2.85 1uc6A1 TRP 94 HD1 -0.05 -0.01 -0.06 -0.04 7.22 7.06 1uc6A1 TRP 94 HE1 -0.05 -0.00 -0.05 -0.04 10.20 10.06 1uc6A1 TRP 94 HE3 -0.57 0.05 -0.11 -0.04 7.59 6.92 1uc6A1 TRP 94 HZ2 -0.35 -0.02 -0.08 -0.04 7.44 6.95 1uc6A1 TRP 94 HZ3 -0.88 0.01 -0.07 -0.04 7.13 6.14 1uc6A1 TRP 94 HH2 -0.73 -0.01 -0.09 -0.04 7.19 6.31 1uc6A1 SER 95 H -0.13 0.32 0.34 -0.55 8.46 8.45 1uc6A1 SER 95 HA -0.07 0.08 0.96 -0.75 4.49 4.70 1uc6A1 SER 95 HB2 -0.16 -0.21 0.22 -0.04 3.95 3.76 1uc6A1 SER 95 HB3 -0.11 0.01 0.07 -0.04 3.93 3.85 1uc6A1 ASP 96 H -0.12 0.12 0.11 -0.55 8.40 7.96 1uc6A1 ASP 96 HA -0.50 -0.02 0.34 -0.75 4.63 3.69 1uc6A1 ASP 96 HB2 -0.17 -0.02 0.09 -0.04 2.71 2.56 1uc6A1 ASP 96 HB3 -0.11 -0.02 0.12 -0.04 2.70 2.65 1uc6A1 TRP 97 H -0.80 0.03 0.13 -0.55 7.97 6.78 1uc6A1 TRP 97 HA -0.06 0.04 0.31 -0.75 4.62 4.15 1uc6A1 TRP 97 HB2 -0.14 -0.01 0.05 -0.04 3.23 3.09 1uc6A1 TRP 97 HB3 -0.18 0.04 -0.07 -0.04 3.23 2.97 1uc6A1 TRP 97 HD1 -0.20 -0.01 0.03 -0.04 7.22 7.00 1uc6A1 TRP 97 HE1 -0.26 -0.02 -0.01 -0.04 10.20 9.87 1uc6A1 TRP 97 HE3 -0.07 0.04 -0.17 -0.04 7.59 7.35 1uc6A1 TRP 97 HZ2 -0.25 -0.02 -0.05 -0.04 7.44 7.07 1uc6A1 TRP 97 HZ3 0.14 0.01 -0.07 -0.04 7.13 7.16 1uc6A1 TRP 97 HH2 -0.03 -0.03 -0.09 -0.04 7.19 6.99 1uc6A1 SER 98 H 0.12 0.27 0.19 -0.55 8.46 8.49 1uc6A1 SER 98 HA 0.05 0.16 0.91 -0.75 4.49 4.86 1uc6A1 SER 98 HB2 0.01 -0.11 0.24 -0.04 3.95 4.05 1uc6A1 SER 98 HB3 0.00 0.00 0.10 -0.04 3.93 3.99 1uc6A1 VAL 99 H 0.02 0.18 0.24 -0.55 8.24 8.13 1uc6A1 VAL 99 HA 0.01 -0.00 0.45 -0.75 4.13 3.84 1uc6A1 VAL 99 HB 0.00 -0.03 0.01 -0.04 2.12 2.06 1uc6A1 VAL 99 HG13 0.01 0.06 0.07 -0.04 0.97 1.07 1uc6A1 VAL 99 HG23 -0.04 0.06 0.21 -0.04 0.95 1.13 1uc6A1 ALA 100 H -0.00 0.14 0.13 -0.55 8.40 8.12 1uc6A1 ALA 100 HA 0.05 0.17 0.79 -0.75 4.34 4.59 1uc6A1 ALA 100 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 1uc6A1 ALA 101 H 0.05 0.41 -0.05 -0.55 8.40 8.26 1uc6A1 ALA 101 HA 0.03 0.01 0.48 -0.75 4.34 4.11 1uc6A1 ALA 101 HB3 0.10 0.06 -0.01 -0.04 1.41 1.52 1uc6A1 HIS 102 H 0.12 0.14 0.24 -0.55 8.41 8.38 1uc6A1 HIS 102 HA 0.09 0.25 0.96 -0.75 4.63 5.18 1uc6A1 HIS 102 HB2 0.06 -0.03 0.18 -0.04 3.26 3.43 1uc6A1 HIS 102 HB3 0.06 -0.00 -0.02 -0.04 3.20 3.19 1uc6A1 HIS 102 HD2 0.08 0.07 -0.14 -0.04 6.97 6.93 1uc6A1 HIS 102 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.69 1uc6A1 ALA 103 H 0.17 0.40 0.30 -0.55 8.40 8.73 1uc6A1 ALA 103 HA 0.10 0.16 0.67 -0.75 4.34 4.52 1uc6A1 ALA 103 HB3 0.10 -0.00 -0.15 -0.04 1.41 1.32 1uc6A1 THR 104 H 0.06 0.22 0.01 -0.55 8.28 8.02 1uc6A1 THR 104 HA 0.04 0.20 0.57 -0.75 4.39 4.45 1uc6A1 THR 104 HB 0.04 -0.05 0.03 -0.04 4.32 4.30 1uc6A1 THR 104 HG23 0.03 0.10 -0.19 -0.04 1.22 1.11 1uc6A1 PRO 105 HA 0.06 -0.03 0.29 -0.51 4.44 4.25 1uc6A1 PRO 105 HB2 0.04 0.02 -0.47 -0.04 2.28 1.83 1uc6A1 PRO 105 HB3 0.00 0.06 -0.38 -0.04 2.02 1.67 1uc6A1 PRO 105 HG2 -0.03 -0.02 -0.97 -0.04 2.03 0.96 1uc6A1 PRO 105 HG3 -0.11 0.08 -0.67 -0.04 2.03 1.28 1uc6A1 PRO 105 HD2 -0.03 0.43 -0.01 -0.04 3.68 4.02 1uc6A1 PRO 105 HD3 -0.07 0.00 -0.21 -0.04 3.65 3.33 1uc6A1 TRP 106 H 0.24 0.21 0.09 -0.55 7.97 7.96 1uc6A1 TRP 106 HA -0.01 0.01 0.29 -0.75 4.62 4.15 1uc6A1 TRP 106 HB2 -0.02 0.08 -0.07 -0.04 3.23 3.18 1uc6A1 TRP 106 HB3 -0.02 -0.06 -0.08 -0.04 3.23 3.03 1uc6A1 TRP 106 HD1 -0.01 -0.01 -0.08 -0.04 7.22 7.08 1uc6A1 TRP 106 HE1 -0.01 -0.02 -0.10 -0.04 10.20 10.03 1uc6A1 TRP 106 HE3 -0.02 -0.14 -0.37 -0.04 7.59 7.02 1uc6A1 TRP 106 HZ2 -0.01 -0.02 -0.03 -0.04 7.44 7.34 1uc6A1 TRP 106 HZ3 -0.02 -0.02 -0.09 -0.04 7.13 6.97 1uc6A1 TRP 106 HH2 -0.01 -0.03 -0.02 -0.04 7.19 7.09 1uc6A1 THR 107 H -0.00 0.13 0.14 -0.55 8.28 8.00 1uc6A1 THR 107 HA -0.24 0.07 0.44 -0.75 4.39 3.90 1uc6A1 THR 107 HB -0.12 -0.11 0.19 -0.04 4.32 4.24 1uc6A1 THR 107 HG23 -0.11 -0.00 -0.10 -0.04 1.22 0.97 1uc6A1 GLU 108 H -0.75 0.45 0.18 -0.55 8.60 7.93 1uc6A1 GLU 108 HA -1.10 0.01 0.45 -0.75 4.29 2.90 1uc6A1 GLU 108 HB2 -2.51 0.01 0.04 -0.04 2.09 -0.41 1uc6A1 GLU 108 HB3 -0.71 -0.01 0.18 -0.04 1.99 1.40 1uc6A1 GLU 108 HG2 -0.43 0.11 -0.21 -0.04 2.34 1.76 1uc6A1 GLU 108 HG3 -0.70 -0.01 -0.02 -0.04 2.34 1.57 1uc6A1 GLU 109 H -0.28 0.17 0.12 -0.55 8.60 8.06 1uc6A1 GLU 109 HA -0.16 0.21 0.61 -0.75 4.29 4.19 1uc6A1 GLU 109 HB2 -0.09 -0.02 0.03 -0.04 2.09 1.96 1uc6A1 GLU 109 HB3 -0.15 0.08 -0.27 -0.04 1.99 1.62 1uc6A1 GLU 109 HG2 -0.09 -0.04 0.09 -0.04 2.34 2.26 1uc6A1 GLU 109 HG3 -0.06 -0.03 0.02 -0.04 2.34 2.22