============================================================================= 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 3.098 4.585 0.475 -99.200 -91.000 TRP6 30 1.020 1.303 3.564 -0.662 -99.200 -91.000 TRP 36 1.040 15.215 4.229 2.103 -99.200 -91.000 TRP6 36 1.020 16.157 2.130 1.582 -99.200 -91.000 PHE 42 1.000 21.131 4.617 -0.973 -99.200 -91.000 PHE 46 1.000 6.763 3.019 -0.431 -99.200 -91.000 PHE 47 1.000 6.993 -3.929 -5.343 -99.200 -91.000 TYR 50 0.840 -6.538 -3.276 -4.840 -99.200 -91.000 TRP 58 1.040 -3.294 -11.399 0.878 -99.200 -91.000 TRP6 58 1.020 -3.946 -9.195 1.374 -99.200 -91.000 HIS 60 0.900 3.525 -7.910 -7.443 -99.200 -91.000 HIS 69 0.900 -3.116 2.562 -5.342 -99.200 -91.000 TYR 75 0.840 -15.829 -4.921 -3.551 -99.200 -91.000 TYR 80 0.840 -11.438 -3.611 -1.173 -99.200 -91.000 TRP 94 1.040 10.080 -8.315 -4.182 -99.200 -91.000 TRP6 94 1.020 7.925 -7.646 -3.499 -99.200 -91.000 TRP 97 1.040 3.522 -9.507 0.410 -99.200 -91.000 TRP6 97 1.020 3.365 -7.722 -1.127 -99.200 -91.000 HIS 102 0.900 -7.883 -2.608 9.674 -99.200 -91.000 TRP 106 1.040 -18.854 9.350 2.277 -99.200 -91.000 TRP6 106 1.020 -20.495 9.880 0.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uc6A11 GLY 1 HA2 -0.01 -0.01 0.17 -0.51 4.01 3.66 1uc6A11 GLY 1 HA3 -0.01 -0.05 0.09 -0.51 4.01 3.53 1uc6A11 PRO 2 HA -0.02 0.07 0.49 -0.51 4.44 4.47 1uc6A11 PRO 2 HB2 -0.02 0.13 -0.08 -0.04 2.28 2.27 1uc6A11 PRO 2 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.96 1uc6A11 PRO 2 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 1uc6A11 PRO 2 HG3 -0.01 0.02 0.00 -0.04 2.03 2.00 1uc6A11 PRO 2 HD2 -0.00 0.06 0.10 -0.04 3.68 3.80 1uc6A11 PRO 2 HD3 -0.01 0.12 0.13 -0.04 3.65 3.86 1uc6A11 LEU 3 H -0.02 0.25 0.19 -0.55 8.37 8.24 1uc6A11 LEU 3 HA -0.02 0.12 0.65 -0.75 4.35 4.34 1uc6A11 LEU 3 HB2 -0.01 0.04 0.15 -0.04 1.64 1.77 1uc6A11 LEU 3 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1uc6A11 LEU 3 HG -0.01 -0.02 -0.01 -0.04 1.64 1.56 1uc6A11 LEU 3 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 1uc6A11 LEU 3 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.78 1uc6A11 GLY 4 H -0.04 0.19 0.03 -0.55 8.43 8.07 1uc6A11 GLY 4 HA2 -0.06 0.03 0.39 -0.51 4.01 3.87 1uc6A11 GLY 4 HA3 -0.09 0.16 0.61 -0.51 4.01 4.18 1uc6A11 SER 5 H -0.12 0.44 -0.70 -0.55 8.46 7.53 1uc6A11 SER 5 HA -0.22 0.15 0.58 -0.75 4.49 4.24 1uc6A11 SER 5 HB2 -0.06 -0.03 0.18 -0.04 3.95 4.00 1uc6A11 SER 5 HB3 -0.10 -0.10 0.13 -0.04 3.93 3.83 1uc6A11 VAL 6 H -0.11 0.40 -0.60 -0.55 8.24 7.38 1uc6A11 VAL 6 HA 0.02 0.16 0.45 -0.75 4.13 4.00 1uc6A11 VAL 6 HB 0.09 0.01 0.03 -0.04 2.12 2.22 1uc6A11 VAL 6 HG13 -0.02 0.04 -0.03 -0.04 0.97 0.92 1uc6A11 VAL 6 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 1uc6A11 LYS 7 H 0.07 0.09 0.10 -0.55 8.42 8.12 1uc6A11 LYS 7 HA -0.03 0.19 0.61 -0.75 4.32 4.33 1uc6A11 LYS 7 HB2 -0.00 -0.07 0.02 -0.04 1.87 1.77 1uc6A11 LYS 7 HB3 0.02 -0.06 0.07 -0.04 1.79 1.78 1uc6A11 LYS 7 HG2 -0.09 0.20 -0.26 -0.04 1.46 1.27 1uc6A11 LYS 7 HG3 -0.07 0.04 -0.58 -0.04 1.46 0.82 1uc6A11 LYS 7 HD2 -0.03 0.10 -0.09 -0.04 1.69 1.62 1uc6A11 LYS 7 HD3 -0.01 -0.08 -0.07 -0.04 1.68 1.48 1uc6A11 LYS 7 HE2 -0.00 -0.07 -0.11 -0.04 2.99 2.77 1uc6A11 LYS 7 HE3 -0.05 0.27 -0.07 -0.04 2.99 3.10 1uc6A11 PRO 8 HA -0.32 -0.00 0.33 -0.51 4.44 3.94 1uc6A11 PRO 8 HB2 -0.49 0.01 -0.15 -0.04 2.28 1.61 1uc6A11 PRO 8 HB3 -1.03 0.04 0.05 -0.04 2.02 1.04 1uc6A11 PRO 8 HG2 -0.61 -0.07 -0.05 -0.04 2.03 1.26 1uc6A11 PRO 8 HG3 -1.05 0.07 -0.02 -0.04 2.03 0.98 1uc6A11 PRO 8 HD2 -0.28 0.13 0.08 -0.04 3.68 3.57 1uc6A11 PRO 8 HD3 -0.21 0.27 0.26 -0.04 3.65 3.93 1uc6A11 ASP 9 H 0.03 0.05 0.14 -0.55 8.40 8.06 1uc6A11 ASP 9 HA 0.00 0.18 0.65 -0.75 4.63 4.70 1uc6A11 ASP 9 HB2 0.14 -0.05 0.09 -0.04 2.71 2.85 1uc6A11 ASP 9 HB3 0.07 -0.03 0.01 -0.04 2.70 2.72 1uc6A11 PRO 10 HA -0.04 0.06 0.44 -0.51 4.44 4.39 1uc6A11 PRO 10 HB2 0.02 -0.00 0.13 -0.04 2.28 2.39 1uc6A11 PRO 10 HB3 0.01 -0.02 0.15 -0.04 2.02 2.12 1uc6A11 PRO 10 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 1uc6A11 PRO 10 HG3 -0.00 0.07 0.12 -0.04 2.03 2.17 1uc6A11 PRO 10 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 1uc6A11 PRO 10 HD3 -0.01 0.17 0.21 -0.04 3.65 3.99 1uc6A11 PRO 11 HA 0.11 0.03 0.42 -0.51 4.44 4.49 1uc6A11 PRO 11 HB2 0.07 -0.02 -0.05 -0.04 2.28 2.23 1uc6A11 PRO 11 HB3 0.34 0.10 0.11 -0.04 2.02 2.53 1uc6A11 PRO 11 HG2 -0.01 -0.04 0.05 -0.04 2.03 1.99 1uc6A11 PRO 11 HG3 0.03 0.08 -0.07 -0.04 2.03 2.03 1uc6A11 PRO 11 HD2 -0.03 -0.02 0.26 -0.04 3.68 3.85 1uc6A11 PRO 11 HD3 -0.08 0.20 0.08 -0.04 3.65 3.81 1uc6A11 GLU 12 H 0.13 0.48 -0.12 -0.55 8.60 8.55 1uc6A11 GLU 12 HA 0.07 0.16 0.90 -0.75 4.29 4.66 1uc6A11 GLU 12 HB2 0.10 0.20 -0.09 -0.04 2.09 2.26 1uc6A11 GLU 12 HB3 0.08 0.00 -0.08 -0.04 1.99 1.95 1uc6A11 GLU 12 HG2 0.06 0.10 0.05 -0.04 2.34 2.51 1uc6A11 GLU 12 HG3 0.07 -0.28 0.08 -0.04 2.34 2.18 1uc6A11 ASN 13 H 0.06 0.14 0.13 -0.55 8.53 8.31 1uc6A11 ASN 13 HA 0.05 0.03 0.28 -0.75 4.76 4.37 1uc6A11 ASN 13 HB2 0.05 -0.05 -0.20 -0.04 2.88 2.64 1uc6A11 ASN 13 HB3 0.06 0.09 0.10 -0.04 2.79 3.00 1uc6A11 ASN 13 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.97 1uc6A11 ASN 13 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1uc6A11 VAL 14 H 0.08 0.03 -0.25 -0.55 8.24 7.56 1uc6A11 VAL 14 HA 0.21 0.33 0.86 -0.75 4.13 4.77 1uc6A11 VAL 14 HB 0.09 -0.06 0.07 -0.04 2.12 2.18 1uc6A11 VAL 14 HG13 0.18 0.03 -0.12 -0.04 0.97 1.02 1uc6A11 VAL 14 HG23 0.09 0.03 -0.33 -0.04 0.95 0.70 1uc6A11 VAL 15 H 0.10 0.97 0.39 -0.55 8.24 9.14 1uc6A11 VAL 15 HA 0.04 0.10 0.89 -0.75 4.13 4.41 1uc6A11 VAL 15 HB 0.02 0.02 -0.13 -0.04 2.12 1.99 1uc6A11 VAL 15 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1uc6A11 VAL 15 HG23 0.01 0.04 -0.00 -0.04 0.95 0.96 1uc6A11 ALA 16 H 0.04 0.18 0.07 -0.55 8.40 8.14 1uc6A11 ALA 16 HA 0.05 0.15 0.80 -0.75 4.34 4.59 1uc6A11 ALA 16 HB3 0.09 -0.01 -0.15 -0.04 1.41 1.30 1uc6A11 ARG 17 H -0.00 0.52 0.09 -0.55 8.46 8.52 1uc6A11 ARG 17 HA 0.03 0.18 0.81 -0.75 4.34 4.60 1uc6A11 ARG 17 HB2 -0.01 0.03 -0.12 -0.04 1.90 1.76 1uc6A11 ARG 17 HB3 -0.01 0.02 0.01 -0.04 1.80 1.77 1uc6A11 ARG 17 HG2 0.02 0.01 0.08 -0.04 1.67 1.74 1uc6A11 ARG 17 HG3 0.02 0.07 0.04 -0.04 1.67 1.76 1uc6A11 ARG 17 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1uc6A11 ARG 17 HD3 0.00 -0.04 0.00 -0.04 3.22 3.14 1uc6A11 PRO 18 HA 0.02 0.15 0.61 -0.51 4.44 4.71 1uc6A11 PRO 18 HB2 0.14 -0.08 -0.11 -0.04 2.28 2.19 1uc6A11 PRO 18 HB3 0.08 0.07 0.10 -0.04 2.02 2.23 1uc6A11 PRO 18 HG2 0.09 -0.04 0.04 -0.04 2.03 2.08 1uc6A11 PRO 18 HG3 0.09 0.22 0.07 -0.04 2.03 2.37 1uc6A11 PRO 18 HD2 0.04 0.09 0.24 -0.04 3.68 4.02 1uc6A11 PRO 18 HD3 0.05 0.10 0.07 -0.04 3.65 3.83 1uc6A11 VAL 19 H 0.02 0.63 0.35 -0.55 8.24 8.69 1uc6A11 VAL 19 HA -0.06 0.21 0.90 -0.75 4.13 4.43 1uc6A11 VAL 19 HB -0.04 -0.07 0.19 -0.04 2.12 2.15 1uc6A11 VAL 19 HG13 -0.09 0.04 -0.03 -0.04 0.97 0.84 1uc6A11 VAL 19 HG23 -0.07 -0.02 -0.19 -0.04 0.95 0.63 1uc6A11 PRO 20 HA -0.80 -0.02 0.39 -0.51 4.44 3.51 1uc6A11 PRO 20 HB2 -0.41 0.04 0.00 -0.04 2.28 1.87 1uc6A11 PRO 20 HB3 -0.59 -0.00 0.10 -0.04 2.02 1.48 1uc6A11 PRO 20 HG2 -0.16 0.04 0.08 -0.04 2.03 1.94 1uc6A11 PRO 20 HG3 -0.13 0.06 0.05 -0.04 2.03 1.97 1uc6A11 PRO 20 HD2 -0.14 0.08 0.22 -0.04 3.68 3.80 1uc6A11 PRO 20 HD3 -0.08 0.42 0.29 -0.04 3.65 4.24 1uc6A11 SER 21 H -2.50 0.11 0.12 -0.55 8.46 5.64 1uc6A11 SER 21 HA -1.04 -0.01 0.31 -0.75 4.49 3.00 1uc6A11 SER 21 HB2 -0.27 0.20 0.13 -0.04 3.95 3.97 1uc6A11 SER 21 HB3 -0.26 -0.02 0.15 -0.04 3.93 3.75 1uc6A11 ASN 22 H -0.08 0.15 -0.58 -0.55 8.53 7.48 1uc6A11 ASN 22 HA 0.11 0.21 0.89 -0.75 4.76 5.22 1uc6A11 ASN 22 HB2 -0.04 0.10 -0.18 -0.04 2.88 2.72 1uc6A11 ASN 22 HB3 0.02 -0.08 0.28 -0.04 2.79 2.96 1uc6A11 ASN 22 HD21 -0.03 0.06 -0.06 -0.04 7.03 6.97 1uc6A11 ASN 22 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1uc6A11 PRO 23 HA 0.21 0.46 0.50 -0.51 4.44 5.09 1uc6A11 PRO 23 HB2 0.03 -0.04 0.29 -0.04 2.28 2.52 1uc6A11 PRO 23 HB3 0.02 -0.01 0.19 -0.04 2.02 2.17 1uc6A11 PRO 23 HG2 0.10 0.04 0.02 -0.04 2.03 2.15 1uc6A11 PRO 23 HG3 0.14 0.02 0.06 -0.04 2.03 2.20 1uc6A11 PRO 23 HD2 0.17 0.14 0.13 -0.04 3.68 4.08 1uc6A11 PRO 23 HD3 0.46 0.09 -0.12 -0.04 3.65 4.04 1uc6A11 ARG 24 H 0.08 0.23 -0.50 -0.55 8.46 7.71 1uc6A11 ARG 24 HA -0.01 0.39 0.59 -0.75 4.34 4.56 1uc6A11 ARG 24 HB2 0.04 -0.11 -0.39 -0.04 1.90 1.41 1uc6A11 ARG 24 HB3 -0.00 -0.01 -0.09 -0.04 1.80 1.66 1uc6A11 ARG 24 HG2 0.01 -0.02 -0.14 -0.04 1.67 1.47 1uc6A11 ARG 24 HG3 0.06 0.02 0.12 -0.04 1.67 1.82 1uc6A11 ARG 24 HD2 0.04 -0.00 -0.00 -0.04 3.22 3.21 1uc6A11 ARG 24 HD3 0.08 -0.04 -0.03 -0.04 3.22 3.19 1uc6A11 ARG 25 H 0.02 0.09 0.21 -0.55 8.46 8.23 1uc6A11 ARG 25 HA -0.09 0.34 0.95 -0.75 4.34 4.80 1uc6A11 ARG 25 HB2 -0.02 -0.01 0.18 -0.04 1.90 2.00 1uc6A11 ARG 25 HB3 -0.05 -0.04 0.01 -0.04 1.80 1.68 1uc6A11 ARG 25 HG2 -0.09 -0.00 -0.23 -0.04 1.67 1.30 1uc6A11 ARG 25 HG3 -0.07 -0.03 -0.19 -0.04 1.67 1.33 1uc6A11 ARG 25 HD2 -0.04 -0.00 -0.03 -0.04 3.22 3.10 1uc6A11 ARG 25 HD3 -0.06 0.01 -0.07 -0.04 3.22 3.05 1uc6A11 LEU 26 H -0.13 0.94 0.42 -0.55 8.37 9.04 1uc6A11 LEU 26 HA -0.04 0.12 0.81 -0.75 4.35 4.49 1uc6A11 LEU 26 HB2 -0.12 -0.01 0.05 -0.04 1.64 1.52 1uc6A11 LEU 26 HB3 -0.03 0.00 -0.22 -0.04 1.64 1.36 1uc6A11 LEU 26 HG -0.08 -0.02 -0.48 -0.04 1.64 1.01 1uc6A11 LEU 26 HD13 -0.04 0.00 -0.31 -0.04 0.93 0.54 1uc6A11 LEU 26 HD23 0.02 -0.03 -0.57 -0.04 0.89 0.27 1uc6A11 GLU 27 H -0.05 0.92 0.21 -0.55 8.60 9.13 1uc6A11 GLU 27 HA -0.14 0.30 1.05 -0.75 4.29 4.75 1uc6A11 GLU 27 HB2 -0.08 0.11 0.10 -0.04 2.09 2.17 1uc6A11 GLU 27 HB3 -0.11 -0.02 0.04 -0.04 1.99 1.87 1uc6A11 GLU 27 HG2 -0.15 0.03 -0.24 -0.04 2.34 1.94 1uc6A11 GLU 27 HG3 -0.11 -0.05 -0.14 -0.04 2.34 2.00 1uc6A11 VAL 28 H -0.07 0.70 0.25 -0.55 8.24 8.57 1uc6A11 VAL 28 HA 0.06 0.12 0.70 -0.75 4.13 4.26 1uc6A11 VAL 28 HB 0.56 -0.09 0.06 -0.04 2.12 2.61 1uc6A11 VAL 28 HG13 0.31 0.03 -0.16 -0.04 0.97 1.10 1uc6A11 VAL 28 HG23 0.19 -0.03 -0.04 -0.04 0.95 1.03 1uc6A11 THR 29 H -0.04 0.79 0.41 -0.55 8.28 8.88 1uc6A11 THR 29 HA -0.62 0.17 1.15 -0.75 4.39 4.34 1uc6A11 THR 29 HB -0.12 0.01 0.14 -0.04 4.32 4.31 1uc6A11 THR 29 HG23 -0.25 -0.02 0.07 -0.04 1.22 0.98 1uc6A11 TRP 30 H -0.80 0.76 0.42 -0.55 7.97 7.80 1uc6A11 TRP 30 HA -0.07 0.36 0.64 -0.75 4.62 4.80 1uc6A11 TRP 30 HB2 -0.16 0.04 -0.00 -0.04 3.23 3.07 1uc6A11 TRP 30 HB3 -0.12 -0.06 -0.21 -0.04 3.23 2.81 1uc6A11 TRP 30 HD1 -0.85 0.00 -0.38 -0.04 7.22 5.95 1uc6A11 TRP 30 HE1 -1.22 0.41 -0.13 -0.04 10.20 9.22 1uc6A11 TRP 30 HE3 -0.08 -0.01 -0.46 -0.04 7.59 7.00 1uc6A11 TRP 30 HZ2 -0.22 -0.09 -0.32 -0.04 7.44 6.78 1uc6A11 TRP 30 HZ3 0.01 -0.05 -0.14 -0.04 7.13 6.91 1uc6A11 TRP 30 HH2 -0.10 -0.09 -0.18 -0.04 7.19 6.78 1uc6A11 GLN 31 H 0.22 0.58 0.21 -0.55 8.47 8.94 1uc6A11 GLN 31 HA 0.12 0.13 0.91 -0.75 4.36 4.77 1uc6A11 GLN 31 HB2 0.09 0.08 -0.08 -0.04 2.15 2.20 1uc6A11 GLN 31 HB3 0.10 0.03 0.07 -0.04 2.02 2.18 1uc6A11 GLN 31 HG2 0.01 0.04 -0.24 -0.04 2.40 2.17 1uc6A11 GLN 31 HG3 0.04 -0.05 -0.04 -0.04 2.39 2.29 1uc6A11 GLN 31 HE21 -0.05 0.06 0.02 -0.04 6.97 6.96 1uc6A11 GLN 31 HE22 -0.02 -0.08 0.06 -0.04 7.69 7.62 1uc6A11 THR 32 H 0.18 0.09 0.17 -0.55 8.28 8.18 1uc6A11 THR 32 HA 0.27 0.14 0.62 -0.75 4.39 4.67 1uc6A11 THR 32 HB 0.15 0.13 0.09 -0.04 4.32 4.64 1uc6A11 THR 32 HG23 0.11 -0.01 0.06 -0.04 1.22 1.34 1uc6A11 PRO 33 HA 0.10 0.07 0.38 -0.51 4.44 4.48 1uc6A11 PRO 33 HB2 0.14 -0.24 -0.00 -0.04 2.28 2.14 1uc6A11 PRO 33 HB3 0.06 0.36 -0.19 -0.04 2.02 2.20 1uc6A11 PRO 33 HG2 0.22 -0.07 0.13 -0.04 2.03 2.28 1uc6A11 PRO 33 HG3 -0.05 0.17 0.12 -0.04 2.03 2.23 1uc6A11 PRO 33 HD2 -0.12 0.08 0.25 -0.04 3.68 3.85 1uc6A11 PRO 33 HD3 -0.02 0.24 0.12 -0.04 3.65 3.94 1uc6A11 SER 34 H 0.09 0.13 0.17 -0.55 8.46 8.31 1uc6A11 SER 34 HA 0.10 0.16 0.39 -0.75 4.49 4.39 1uc6A11 SER 34 HB2 0.06 0.01 -0.04 -0.04 3.95 3.94 1uc6A11 SER 34 HB3 0.06 0.02 0.11 -0.04 3.93 4.07 1uc6A11 THR 35 H 0.12 -0.04 -0.26 -0.55 8.28 7.55 1uc6A11 THR 35 HA 0.07 0.08 0.44 -0.75 4.39 4.22 1uc6A11 THR 35 HB 0.13 0.04 -0.09 -0.04 4.32 4.36 1uc6A11 THR 35 HG23 0.05 0.00 0.02 -0.04 1.22 1.25 1uc6A11 TRP 36 H 0.31 -0.02 -0.34 -0.55 7.97 7.37 1uc6A11 TRP 36 HA 0.04 0.01 0.37 -0.75 4.62 4.28 1uc6A11 TRP 36 HB2 0.02 -0.19 0.11 -0.04 3.23 3.13 1uc6A11 TRP 36 HB3 0.04 0.15 0.03 -0.04 3.23 3.41 1uc6A11 TRP 36 HD1 0.06 0.07 -0.25 -0.04 7.22 7.05 1uc6A11 TRP 36 HE1 0.12 0.57 0.06 -0.04 10.20 10.91 1uc6A11 TRP 36 HE3 0.00 -0.10 -0.05 -0.04 7.59 7.40 1uc6A11 TRP 36 HZ2 -0.01 -0.03 -0.16 -0.04 7.44 7.20 1uc6A11 TRP 36 HZ3 -0.04 0.01 -0.64 -0.04 7.13 6.42 1uc6A11 TRP 36 HH2 -0.13 0.14 -0.11 -0.04 7.19 7.05 1uc6A11 PRO 37 HA -0.12 0.12 0.41 -0.51 4.44 4.34 1uc6A11 PRO 37 HB2 -0.37 -0.28 0.24 -0.04 2.28 1.84 1uc6A11 PRO 37 HB3 -0.28 0.04 0.14 -0.04 2.02 1.88 1uc6A11 PRO 37 HG2 -0.75 0.09 -0.02 -0.04 2.03 1.30 1uc6A11 PRO 37 HG3 -0.53 0.01 0.08 -0.04 2.03 1.55 1uc6A11 PRO 37 HD2 -2.05 0.08 0.12 -0.04 3.68 1.78 1uc6A11 PRO 37 HD3 -0.52 0.17 0.19 -0.04 3.65 3.44 1uc6A11 ASP 38 H -0.21 0.07 0.13 -0.55 8.40 7.84 1uc6A11 ASP 38 HA 0.03 0.18 0.49 -0.75 4.63 4.58 1uc6A11 ASP 38 HB2 -0.09 0.06 0.18 -0.04 2.71 2.81 1uc6A11 ASP 38 HB3 -0.11 -0.10 0.20 -0.04 2.70 2.65 1uc6A11 PRO 39 HA 0.50 0.34 0.36 -0.51 4.44 5.13 1uc6A11 PRO 39 HB2 0.16 -0.02 -0.03 -0.04 2.28 2.35 1uc6A11 PRO 39 HB3 0.22 0.05 0.14 -0.04 2.02 2.39 1uc6A11 PRO 39 HG2 0.15 -0.02 0.09 -0.04 2.03 2.21 1uc6A11 PRO 39 HG3 0.28 0.18 0.10 -0.04 2.03 2.55 1uc6A11 PRO 39 HD2 0.11 -0.01 0.21 -0.04 3.68 3.94 1uc6A11 PRO 39 HD3 0.14 0.30 0.32 -0.04 3.65 4.37 1uc6A11 GLU 40 H 0.10 -0.01 -0.40 -0.55 8.60 7.74 1uc6A11 GLU 40 HA 0.09 0.20 0.58 -0.75 4.29 4.42 1uc6A11 GLU 40 HB2 0.05 -0.06 0.06 -0.04 2.09 2.09 1uc6A11 GLU 40 HB3 0.04 0.03 -0.07 -0.04 1.99 1.95 1uc6A11 GLU 40 HG2 0.06 0.02 -0.07 -0.04 2.34 2.31 1uc6A11 GLU 40 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.30 1uc6A11 SER 41 H 0.04 -0.04 -0.18 -0.55 8.46 7.73 1uc6A11 SER 41 HA 0.06 0.09 0.48 -0.75 4.49 4.36 1uc6A11 SER 41 HB2 -0.28 0.07 0.05 -0.04 3.95 3.75 1uc6A11 SER 41 HB3 -0.10 -0.00 0.09 -0.04 3.93 3.87 1uc6A11 PHE 42 H 0.20 0.41 -0.24 -0.55 8.34 8.16 1uc6A11 PHE 42 HA 0.12 0.19 0.85 -0.75 4.62 5.03 1uc6A11 PHE 42 HB2 -0.09 0.06 0.07 -0.04 3.15 3.15 1uc6A11 PHE 42 HB3 0.34 -0.01 0.04 -0.04 3.06 3.39 1uc6A11 PHE 42 HD2 -0.41 0.16 -0.18 -0.04 7.28 6.82 1uc6A11 PHE 42 HE2 -0.16 -0.04 0.01 -0.04 7.38 7.15 1uc6A11 PHE 42 HZ -0.10 -0.08 0.03 -0.04 7.32 7.13 1uc6A11 PRO 43 HA 0.15 0.25 0.69 -0.51 4.44 5.01 1uc6A11 PRO 43 HB2 0.04 -0.04 0.09 -0.04 2.28 2.33 1uc6A11 PRO 43 HB3 0.08 0.03 0.11 -0.04 2.02 2.19 1uc6A11 PRO 43 HG2 0.08 -0.07 0.05 -0.04 2.03 2.05 1uc6A11 PRO 43 HG3 0.11 0.26 -0.07 -0.04 2.03 2.29 1uc6A11 PRO 43 HD2 0.13 -0.04 0.14 -0.04 3.68 3.87 1uc6A11 PRO 43 HD3 0.23 0.40 -0.47 -0.04 3.65 3.77 1uc6A11 LEU 44 H -0.12 0.16 0.28 -0.55 8.37 8.15 1uc6A11 LEU 44 HA -0.25 0.05 0.98 -0.75 4.35 4.38 1uc6A11 LEU 44 HB2 -0.71 0.03 0.07 -0.04 1.64 0.99 1uc6A11 LEU 44 HB3 -0.84 -0.03 -0.01 -0.04 1.64 0.72 1uc6A11 LEU 44 HG -0.60 -0.04 0.16 -0.04 1.64 1.12 1uc6A11 LEU 44 HD13 -1.24 0.02 -0.19 -0.04 0.93 -0.52 1uc6A11 LEU 44 HD23 -1.80 -0.00 0.04 -0.04 0.89 -0.92 1uc6A11 LYS 45 H -0.38 0.76 0.37 -0.55 8.42 8.62 1uc6A11 LYS 45 HA -0.32 0.18 0.60 -0.75 4.32 4.03 1uc6A11 LYS 45 HB2 -0.48 -0.08 -0.08 -0.04 1.87 1.19 1uc6A11 LYS 45 HB3 -0.64 0.06 0.04 -0.04 1.79 1.21 1uc6A11 LYS 45 HG2 -0.17 -0.04 0.03 -0.04 1.46 1.24 1uc6A11 LYS 45 HG3 -0.20 0.08 -0.17 -0.04 1.46 1.12 1uc6A11 LYS 45 HD2 -0.04 0.12 -0.08 -0.04 1.69 1.66 1uc6A11 LYS 45 HD3 0.11 -0.05 -0.15 -0.04 1.68 1.54 1uc6A11 LYS 45 HE2 0.10 -0.04 -0.12 -0.04 2.99 2.89 1uc6A11 LYS 45 HE3 -0.11 -0.09 -0.09 -0.04 2.99 2.66 1uc6A11 PHE 46 H -0.38 0.61 0.26 -0.55 8.34 8.27 1uc6A11 PHE 46 HA -0.44 0.32 1.12 -0.75 4.62 4.86 1uc6A11 PHE 46 HB2 -0.15 -0.15 0.05 -0.04 3.15 2.87 1uc6A11 PHE 46 HB3 -0.58 -0.04 -0.05 -0.04 3.06 2.35 1uc6A11 PHE 46 HD2 -0.34 -0.06 0.01 -0.04 7.28 6.84 1uc6A11 PHE 46 HE2 -0.15 -0.04 -0.04 -0.04 7.38 7.11 1uc6A11 PHE 46 HZ -0.03 -0.07 -0.22 -0.04 7.32 6.95 1uc6A11 PHE 47 H -0.03 0.64 0.19 -0.55 8.34 8.59 1uc6A11 PHE 47 HA 0.06 0.37 1.04 -0.75 4.62 5.34 1uc6A11 PHE 47 HB2 0.08 -0.08 -0.07 -0.04 3.15 3.05 1uc6A11 PHE 47 HB3 0.67 -0.01 0.01 -0.04 3.06 3.69 1uc6A11 PHE 47 HD2 -0.33 0.03 -0.28 -0.04 7.28 6.66 1uc6A11 PHE 47 HE2 -0.39 -0.02 -0.27 -0.04 7.38 6.65 1uc6A11 PHE 47 HZ -0.27 0.01 -0.20 -0.04 7.32 6.82 1uc6A11 LEU 48 H 0.24 0.27 -0.04 -0.55 8.37 8.30 1uc6A11 LEU 48 HA 0.12 0.43 1.07 -0.75 4.35 5.21 1uc6A11 LEU 48 HB2 -0.04 0.02 -0.28 -0.04 1.64 1.30 1uc6A11 LEU 48 HB3 0.03 -0.14 -0.18 -0.04 1.64 1.30 1uc6A11 LEU 48 HG 0.18 0.12 -0.13 -0.04 1.64 1.77 1uc6A11 LEU 48 HD13 0.28 0.00 -0.17 -0.04 0.93 1.00 1uc6A11 LEU 48 HD23 0.21 -0.05 -0.35 -0.04 0.89 0.67 1uc6A11 ARG 49 H 0.09 0.68 0.25 -0.55 8.46 8.93 1uc6A11 ARG 49 HA 0.25 0.02 0.67 -0.75 4.34 4.52 1uc6A11 ARG 49 HB2 0.37 -0.17 0.12 -0.04 1.90 2.17 1uc6A11 ARG 49 HB3 -0.31 0.60 0.07 -0.04 1.80 2.11 1uc6A11 ARG 49 HG2 -0.41 0.30 0.15 -0.04 1.67 1.66 1uc6A11 ARG 49 HG3 -1.32 -0.08 0.02 -0.04 1.67 0.24 1uc6A11 ARG 49 HD2 -1.80 0.26 -0.07 -0.04 3.22 1.57 1uc6A11 ARG 49 HD3 -1.85 -0.02 -0.19 -0.04 3.22 1.11 1uc6A11 TYR 50 H 0.20 0.13 0.03 -0.55 8.29 8.10 1uc6A11 TYR 50 HA 0.30 0.39 0.79 -0.75 4.56 5.29 1uc6A11 TYR 50 HB2 0.47 0.01 -0.06 -0.04 3.06 3.44 1uc6A11 TYR 50 HB3 0.27 0.05 -0.20 -0.04 2.98 3.06 1uc6A11 TYR 50 HD2 0.29 -0.05 -0.18 -0.04 7.15 7.16 1uc6A11 TYR 50 HE2 0.13 -0.01 -0.06 -0.04 6.85 6.87 1uc6A11 ARG 51 H 0.01 0.34 0.08 -0.55 8.46 8.34 1uc6A11 ARG 51 HA -0.48 0.20 0.86 -0.75 4.34 4.17 1uc6A11 ARG 51 HB2 -1.02 -0.14 0.01 -0.04 1.90 0.71 1uc6A11 ARG 51 HB3 -1.03 0.06 0.08 -0.04 1.80 0.87 1uc6A11 ARG 51 HG2 -0.53 -0.22 -0.43 -0.04 1.67 0.45 1uc6A11 ARG 51 HG3 -0.54 0.41 -0.12 -0.04 1.67 1.38 1uc6A11 ARG 51 HD2 -0.27 -0.11 -0.07 -0.04 3.22 2.72 1uc6A11 ARG 51 HD3 -0.41 0.12 0.19 -0.04 3.22 3.09 1uc6A11 PRO 52 HA -0.50 0.16 0.57 -0.51 4.44 4.16 1uc6A11 PRO 52 HB2 -0.09 -0.03 -0.09 -0.04 2.28 2.03 1uc6A11 PRO 52 HB3 -0.53 0.08 -0.02 -0.04 2.02 1.51 1uc6A11 PRO 52 HG2 -0.17 -0.06 0.02 -0.04 2.03 1.78 1uc6A11 PRO 52 HG3 -0.09 0.07 0.06 -0.04 2.03 2.03 1uc6A11 PRO 52 HD2 -0.45 0.06 0.26 -0.04 3.68 3.51 1uc6A11 PRO 52 HD3 -1.28 0.24 0.18 -0.04 3.65 2.76 1uc6A11 LEU 53 H -0.10 0.84 0.27 -0.55 8.37 8.83 1uc6A11 LEU 53 HA -0.15 0.11 0.44 -0.75 4.35 4.00 1uc6A11 LEU 53 HB2 -0.04 0.06 0.22 -0.04 1.64 1.84 1uc6A11 LEU 53 HB3 -0.05 -0.02 0.27 -0.04 1.64 1.80 1uc6A11 LEU 53 HG -0.07 0.01 0.04 -0.04 1.64 1.58 1uc6A11 LEU 53 HD13 -0.04 0.02 -0.10 -0.04 0.93 0.77 1uc6A11 LEU 53 HD23 -0.07 -0.01 0.02 -0.04 0.89 0.79 1uc6A11 ILE 54 H -0.15 0.48 -0.73 -0.55 8.25 7.30 1uc6A11 ILE 54 HA -0.07 0.16 0.70 -0.75 4.18 4.22 1uc6A11 ILE 54 HB -0.04 -0.01 0.11 -0.04 1.89 1.90 1uc6A11 ILE 54 HG12 0.02 -0.06 -0.23 -0.04 1.49 1.18 1uc6A11 ILE 54 HG13 -0.05 0.08 -0.31 -0.04 1.21 0.90 1uc6A11 ILE 54 HG23 -0.02 0.03 -0.22 -0.04 0.93 0.68 1uc6A11 ILE 54 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.77 1uc6A11 LEU 55 H -0.19 0.38 0.18 -0.55 8.37 8.19 1uc6A11 LEU 55 HA -0.12 0.11 0.64 -0.75 4.35 4.22 1uc6A11 LEU 55 HB2 -0.12 -0.04 -0.25 -0.04 1.64 1.19 1uc6A11 LEU 55 HB3 -0.20 -0.03 -0.13 -0.04 1.64 1.24 1uc6A11 LEU 55 HG -0.09 -0.02 0.10 -0.04 1.64 1.59 1uc6A11 LEU 55 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 1uc6A11 LEU 55 HD23 -0.09 -0.00 -0.08 -0.04 0.89 0.67 1uc6A11 ASP 56 H -0.15 0.20 0.02 -0.55 8.40 7.91 1uc6A11 ASP 56 HA -0.40 0.19 0.89 -0.75 4.63 4.55 1uc6A11 ASP 56 HB2 -0.14 0.01 -0.01 -0.04 2.71 2.52 1uc6A11 ASP 56 HB3 -0.12 0.01 0.23 -0.04 2.70 2.78 1uc6A11 GLN 57 H -0.42 0.28 -0.29 -0.55 8.47 7.50 1uc6A11 GLN 57 HA -0.10 0.17 0.75 -0.75 4.36 4.43 1uc6A11 GLN 57 HB2 -0.14 -0.09 -0.15 -0.04 2.15 1.72 1uc6A11 GLN 57 HB3 -0.12 0.02 0.15 -0.04 2.02 2.03 1uc6A11 GLN 57 HG2 -0.05 0.06 0.12 -0.04 2.40 2.49 1uc6A11 GLN 57 HG3 -0.07 -0.02 -0.03 -0.04 2.39 2.23 1uc6A11 GLN 57 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 1uc6A11 GLN 57 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 1uc6A11 TRP 58 H -0.05 0.11 -0.05 -0.55 7.97 7.43 1uc6A11 TRP 58 HA -0.17 -0.03 0.43 -0.75 4.62 4.09 1uc6A11 TRP 58 HB2 -0.15 -0.01 0.09 -0.04 3.23 3.12 1uc6A11 TRP 58 HB3 -0.28 0.14 0.00 -0.04 3.23 3.05 1uc6A11 TRP 58 HD1 -0.12 0.01 -0.01 -0.04 7.22 7.06 1uc6A11 TRP 58 HE1 -0.09 0.01 -0.02 -0.04 10.20 10.07 1uc6A11 TRP 58 HE3 -0.20 -0.24 0.14 -0.04 7.59 7.24 1uc6A11 TRP 58 HZ2 -0.05 0.01 -0.04 -0.04 7.44 7.31 1uc6A11 TRP 58 HZ3 -0.07 0.01 -0.22 -0.04 7.13 6.81 1uc6A11 TRP 58 HH2 -0.03 0.04 -0.11 -0.04 7.19 7.05 1uc6A11 GLN 59 H 0.41 -0.02 0.21 -0.55 8.47 8.53 1uc6A11 GLN 59 HA 0.08 0.26 0.86 -0.75 4.36 4.81 1uc6A11 GLN 59 HB2 -0.07 -0.02 0.06 -0.04 2.15 2.08 1uc6A11 GLN 59 HB3 0.15 0.01 0.10 -0.04 2.02 2.23 1uc6A11 GLN 59 HG2 0.11 -0.02 -0.02 -0.04 2.40 2.44 1uc6A11 GLN 59 HG3 0.10 -0.07 0.08 -0.04 2.39 2.46 1uc6A11 GLN 59 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 1uc6A11 GLN 59 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 1uc6A11 HIS 60 H 0.18 0.16 -0.02 -0.55 8.41 8.19 1uc6A11 HIS 60 HA 0.20 0.15 0.55 -0.75 4.63 4.78 1uc6A11 HIS 60 HB2 0.25 0.08 -0.02 -0.04 3.26 3.53 1uc6A11 HIS 60 HB3 0.14 -0.05 -0.08 -0.04 3.20 3.16 1uc6A11 HIS 60 HD2 0.74 -0.00 -0.07 -0.04 6.97 7.60 1uc6A11 HIS 60 HE1 0.20 -0.02 -0.06 -0.04 7.75 7.83 1uc6A11 VAL 61 H 0.19 0.53 0.17 -0.55 8.24 8.58 1uc6A11 VAL 61 HA -0.02 0.23 0.80 -0.75 4.13 4.38 1uc6A11 VAL 61 HB 0.04 -0.32 0.24 -0.04 2.12 2.04 1uc6A11 VAL 61 HG13 0.10 0.05 0.11 -0.04 0.97 1.19 1uc6A11 VAL 61 HG23 0.29 0.03 -0.09 -0.04 0.95 1.14 1uc6A11 GLU 62 H -0.03 0.10 0.15 -0.55 8.60 8.27 1uc6A11 GLU 62 HA -0.15 -0.02 0.21 -0.75 4.29 3.57 1uc6A11 GLU 62 HB2 -0.02 -0.28 -0.36 -0.04 2.09 1.39 1uc6A11 GLU 62 HB3 -0.14 0.55 0.35 -0.04 1.99 2.70 1uc6A11 GLU 62 HG2 -0.07 0.01 -0.31 -0.04 2.34 1.93 1uc6A11 GLU 62 HG3 0.13 0.01 -0.17 -0.04 2.34 2.27 1uc6A11 LEU 63 H -0.14 0.39 0.24 -0.55 8.37 8.32 1uc6A11 LEU 63 HA -0.08 0.18 0.82 -0.75 4.35 4.53 1uc6A11 LEU 63 HB2 0.01 -0.21 -0.26 -0.04 1.64 1.14 1uc6A11 LEU 63 HB3 -0.00 0.08 0.01 -0.04 1.64 1.69 1uc6A11 LEU 63 HG 0.01 -0.19 -0.53 -0.04 1.64 0.89 1uc6A11 LEU 63 HD13 0.24 0.02 -0.19 -0.04 0.93 0.96 1uc6A11 LEU 63 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.78 1uc6A11 SER 64 H -0.06 0.16 0.15 -0.55 8.46 8.16 1uc6A11 SER 64 HA -0.23 0.13 0.59 -0.75 4.49 4.23 1uc6A11 SER 64 HB2 -0.04 0.03 0.01 -0.04 3.95 3.91 1uc6A11 SER 64 HB3 -0.07 0.07 0.08 -0.04 3.93 3.97 1uc6A11 ASN 65 H -0.00 -0.04 -0.23 -0.55 8.53 7.71 1uc6A11 ASN 65 HA 0.11 0.23 0.51 -0.75 4.76 4.86 1uc6A11 ASN 65 HB2 0.02 -0.06 -0.34 -0.04 2.88 2.45 1uc6A11 ASN 65 HB3 0.05 -0.06 0.03 -0.04 2.79 2.76 1uc6A11 ASN 65 HD21 -0.02 0.66 0.35 -0.04 7.03 7.98 1uc6A11 ASN 65 HD22 0.03 -0.15 0.10 -0.04 7.74 7.67 1uc6A11 GLY 66 H 0.35 0.39 0.11 -0.55 8.43 8.74 1uc6A11 GLY 66 HA2 0.04 0.09 0.50 -0.51 4.01 4.13 1uc6A11 GLY 66 HA3 0.12 0.00 0.26 -0.51 4.01 3.89 1uc6A11 THR 67 H -0.20 0.03 0.16 -0.55 8.28 7.73 1uc6A11 THR 67 HA -0.68 0.28 0.92 -0.75 4.39 4.15 1uc6A11 THR 67 HB -0.31 0.03 0.05 -0.04 4.32 4.05 1uc6A11 THR 67 HG23 -0.06 0.06 0.05 -0.04 1.22 1.23 1uc6A11 ALA 68 H -0.46 -0.06 0.12 -0.55 8.40 7.46 1uc6A11 ALA 68 HA -0.85 0.35 0.96 -0.75 4.34 4.05 1uc6A11 ALA 68 HB3 -0.30 -0.01 -0.01 -0.04 1.41 1.06 1uc6A11 HIS 69 H -0.68 0.92 0.20 -0.55 8.41 8.31 1uc6A11 HIS 69 HA -0.14 0.08 0.79 -0.75 4.63 4.60 1uc6A11 HIS 69 HB2 0.27 0.01 -0.04 -0.04 3.26 3.46 1uc6A11 HIS 69 HB3 0.08 -0.01 0.12 -0.04 3.20 3.34 1uc6A11 HIS 69 HD2 -0.03 0.01 -0.16 -0.04 6.97 6.75 1uc6A11 HIS 69 HE1 -0.03 0.03 -0.06 -0.04 7.75 7.64 1uc6A11 THR 70 H -0.22 0.19 0.13 -0.55 8.28 7.84 1uc6A11 THR 70 HA -0.24 0.25 0.90 -0.75 4.39 4.54 1uc6A11 THR 70 HB -0.15 -0.02 0.17 -0.04 4.32 4.27 1uc6A11 THR 70 HG23 -0.12 0.01 -0.14 -0.04 1.22 0.92 1uc6A11 ILE 71 H -0.34 0.83 0.32 -0.55 8.25 8.52 1uc6A11 ILE 71 HA -0.34 0.13 0.92 -0.75 4.18 4.14 1uc6A11 ILE 71 HB -0.29 -0.09 -0.02 -0.04 1.89 1.45 1uc6A11 ILE 71 HG12 -0.45 -0.04 -0.11 -0.04 1.49 0.84 1uc6A11 ILE 71 HG13 -0.25 0.38 0.23 -0.04 1.21 1.53 1uc6A11 ILE 71 HG23 -0.56 0.00 -0.02 -0.04 0.93 0.31 1uc6A11 ILE 71 HD13 -0.12 -0.00 -0.09 -0.04 0.88 0.63 1uc6A11 THR 72 H -0.12 0.21 0.15 -0.55 8.28 7.98 1uc6A11 THR 72 HA -0.10 0.44 0.87 -0.75 4.39 4.85 1uc6A11 THR 72 HB -0.06 -0.01 -0.11 -0.04 4.32 4.09 1uc6A11 THR 72 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.14 1uc6A11 ASP 73 H -0.12 0.04 -0.20 -0.55 8.40 7.57 1uc6A11 ASP 73 HA 0.03 0.18 0.71 -0.75 4.63 4.80 1uc6A11 ASP 73 HB2 0.15 -0.10 0.06 -0.04 2.71 2.77 1uc6A11 ASP 73 HB3 0.30 0.05 -0.04 -0.04 2.70 2.97 1uc6A11 ALA 74 H -0.26 0.18 -0.23 -0.55 8.40 7.54 1uc6A11 ALA 74 HA -1.53 0.10 0.69 -0.75 4.34 2.85 1uc6A11 ALA 74 HB3 -0.74 0.02 -0.11 -0.04 1.41 0.54 1uc6A11 TYR 75 H -0.70 0.15 0.12 -0.55 8.29 7.32 1uc6A11 TYR 75 HA -0.00 0.16 0.65 -0.75 4.56 4.61 1uc6A11 TYR 75 HB2 0.10 -0.08 0.08 -0.04 3.06 3.12 1uc6A11 TYR 75 HB3 0.05 0.02 0.07 -0.04 2.98 3.08 1uc6A11 TYR 75 HD2 0.12 -0.01 -0.05 -0.04 7.15 7.17 1uc6A11 TYR 75 HE2 0.07 -0.01 0.01 -0.04 6.85 6.88 1uc6A11 ALA 76 H 0.08 0.38 0.14 -0.55 8.40 8.45 1uc6A11 ALA 76 HA 0.03 0.06 0.15 -0.75 4.34 3.83 1uc6A11 ALA 76 HB3 -0.01 -0.02 -0.24 -0.04 1.41 1.10 1uc6A11 GLY 77 H 0.09 0.03 -0.42 -0.55 8.43 7.58 1uc6A11 GLY 77 HA2 0.02 0.17 0.56 -0.51 4.01 4.24 1uc6A11 GLY 77 HA3 0.03 -0.02 0.23 -0.51 4.01 3.74 1uc6A11 LYS 78 H 0.17 0.58 -0.54 -0.55 8.42 8.08 1uc6A11 LYS 78 HA 0.11 0.13 0.91 -0.75 4.32 4.72 1uc6A11 LYS 78 HB2 0.41 -0.10 -0.07 -0.04 1.87 2.07 1uc6A11 LYS 78 HB3 0.42 -0.03 -0.02 -0.04 1.79 2.12 1uc6A11 LYS 78 HG2 0.23 -0.02 -0.09 -0.04 1.46 1.53 1uc6A11 LYS 78 HG3 0.11 -0.05 -0.12 -0.04 1.46 1.36 1uc6A11 LYS 78 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.62 1uc6A11 LYS 78 HD3 0.07 0.19 0.11 -0.04 1.68 2.01 1uc6A11 LYS 78 HE2 0.08 -0.12 -0.31 -0.04 2.99 2.60 1uc6A11 LYS 78 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.84 1uc6A11 GLU 79 H 0.07 0.14 0.03 -0.55 8.60 8.30 1uc6A11 GLU 79 HA 0.13 0.16 0.34 -0.75 4.29 4.16 1uc6A11 GLU 79 HB2 0.02 -0.03 0.15 -0.04 2.09 2.18 1uc6A11 GLU 79 HB3 0.03 -0.00 -0.07 -0.04 1.99 1.90 1uc6A11 GLU 79 HG2 0.05 0.03 -0.09 -0.04 2.34 2.29 1uc6A11 GLU 79 HG3 0.00 0.00 -0.03 -0.04 2.34 2.27 1uc6A11 TYR 80 H 0.26 0.79 0.39 -0.55 8.29 9.18 1uc6A11 TYR 80 HA 0.02 0.02 0.67 -0.75 4.56 4.52 1uc6A11 TYR 80 HB2 0.05 0.16 0.14 -0.04 3.06 3.36 1uc6A11 TYR 80 HB3 0.10 -0.05 -0.20 -0.04 2.98 2.79 1uc6A11 TYR 80 HD2 0.09 0.16 -0.19 -0.04 7.15 7.16 1uc6A11 TYR 80 HE2 -0.34 -0.01 0.03 -0.04 6.85 6.50 1uc6A11 ILE 81 H -0.03 0.51 -0.01 -0.55 8.25 8.17 1uc6A11 ILE 81 HA 0.27 0.08 0.71 -0.75 4.18 4.48 1uc6A11 ILE 81 HB 0.15 -0.02 -0.05 -0.04 1.89 1.93 1uc6A11 ILE 81 HG12 0.45 -0.02 -0.13 -0.04 1.49 1.74 1uc6A11 ILE 81 HG13 0.32 0.01 -0.39 -0.04 1.21 1.12 1uc6A11 ILE 81 HG23 0.02 0.01 0.10 -0.04 0.93 1.02 1uc6A11 ILE 81 HD13 0.29 0.00 -0.14 -0.04 0.88 0.99 1uc6A11 ILE 82 H 0.25 0.62 -0.02 -0.55 8.25 8.55 1uc6A11 ILE 82 HA 0.37 0.39 1.17 -0.75 4.18 5.35 1uc6A11 ILE 82 HB 0.21 0.05 0.23 -0.04 1.89 2.35 1uc6A11 ILE 82 HG12 0.38 -0.09 -0.21 -0.04 1.49 1.54 1uc6A11 ILE 82 HG13 0.30 0.04 -0.34 -0.04 1.21 1.17 1uc6A11 ILE 82 HG23 0.28 -0.02 -0.13 -0.04 0.93 1.02 1uc6A11 ILE 82 HD13 0.16 -0.02 -0.12 -0.04 0.88 0.86 1uc6A11 GLN 83 H 0.16 0.28 0.09 -0.55 8.47 8.45 1uc6A11 GLN 83 HA 0.06 0.22 0.89 -0.75 4.36 4.78 1uc6A11 GLN 83 HB2 -0.15 -0.05 -0.10 -0.04 2.15 1.81 1uc6A11 GLN 83 HB3 -0.52 -0.05 -0.02 -0.04 2.02 1.39 1uc6A11 GLN 83 HG2 0.06 -0.03 -0.47 -0.04 2.40 1.93 1uc6A11 GLN 83 HG3 0.02 0.02 -0.82 -0.04 2.39 1.56 1uc6A11 GLN 83 HE21 0.05 0.23 -0.45 -0.04 6.97 6.76 1uc6A11 GLN 83 HE22 0.02 -0.01 -0.13 -0.04 7.69 7.52 1uc6A11 VAL 84 H 0.05 0.79 0.29 -0.55 8.24 8.82 1uc6A11 VAL 84 HA 0.06 0.33 1.14 -0.75 4.13 4.91 1uc6A11 VAL 84 HB -0.14 -0.03 0.13 -0.04 2.12 2.04 1uc6A11 VAL 84 HG13 -0.73 0.02 -0.06 -0.04 0.97 0.16 1uc6A11 VAL 84 HG23 -0.12 -0.01 -0.23 -0.04 0.95 0.54 1uc6A11 ALA 85 H 0.20 0.71 0.38 -0.55 8.40 9.15 1uc6A11 ALA 85 HA -0.01 0.11 0.86 -0.75 4.34 4.55 1uc6A11 ALA 85 HB3 -0.11 0.01 -0.01 -0.04 1.41 1.25 1uc6A11 ALA 86 H -0.26 0.23 0.18 -0.55 8.40 8.01 1uc6A11 ALA 86 HA -0.43 0.32 0.93 -0.75 4.34 4.41 1uc6A11 ALA 86 HB3 -0.59 0.02 -0.03 -0.04 1.41 0.77 1uc6A11 LYS 87 H -0.52 0.45 0.28 -0.55 8.42 8.09 1uc6A11 LYS 87 HA -0.42 0.29 0.57 -0.75 4.32 4.00 1uc6A11 LYS 87 HB2 -1.53 0.04 0.10 -0.04 1.87 0.45 1uc6A11 LYS 87 HB3 -0.39 -0.04 -0.20 -0.04 1.79 1.12 1uc6A11 LYS 87 HG2 -0.34 0.15 -0.10 -0.04 1.46 1.13 1uc6A11 LYS 87 HG3 -0.72 -0.13 -0.37 -0.04 1.46 0.19 1uc6A11 LYS 87 HD2 -0.84 -0.08 -0.15 -0.04 1.69 0.58 1uc6A11 LYS 87 HD3 -0.16 0.06 -0.18 -0.04 1.68 1.36 1uc6A11 LYS 87 HE2 -0.08 0.17 -0.13 -0.04 2.99 2.91 1uc6A11 LYS 87 HE3 0.03 -0.11 -0.11 -0.04 2.99 2.77 1uc6A11 ASP 88 H -0.22 0.23 0.17 -0.55 8.40 8.02 1uc6A11 ASP 88 HA -0.18 0.09 0.63 -0.75 4.63 4.41 1uc6A11 ASP 88 HB2 -0.06 0.26 0.10 -0.04 2.71 2.97 1uc6A11 ASP 88 HB3 -0.08 0.16 0.19 -0.04 2.70 2.93 1uc6A11 ASN 89 H -0.07 0.22 0.28 -0.55 8.53 8.41 1uc6A11 ASN 89 HA -0.06 0.15 0.66 -0.75 4.76 4.76 1uc6A11 ASN 89 HB2 -0.03 0.24 0.24 -0.04 2.88 3.29 1uc6A11 ASN 89 HB3 -0.02 -0.06 0.01 -0.04 2.79 2.67 1uc6A11 ASN 89 HD21 -0.05 0.44 -0.14 -0.04 7.03 7.23 1uc6A11 ASN 89 HD22 -0.08 0.26 -0.11 -0.04 7.74 7.77 1uc6A11 GLU 90 H -0.05 -0.04 0.02 -0.55 8.60 7.99 1uc6A11 GLU 90 HA -0.01 0.20 0.83 -0.75 4.29 4.56 1uc6A11 GLU 90 HB2 -0.05 -0.03 0.15 -0.04 2.09 2.12 1uc6A11 GLU 90 HB3 -0.03 0.00 -0.02 -0.04 1.99 1.90 1uc6A11 GLU 90 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 1uc6A11 GLU 90 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.28 1uc6A11 ILE 91 H -0.04 -0.00 0.08 -0.55 8.25 7.73 1uc6A11 ILE 91 HA -0.01 0.23 0.85 -0.75 4.18 4.49 1uc6A11 ILE 91 HB -0.04 -0.01 0.12 -0.04 1.89 1.92 1uc6A11 ILE 91 HG12 -0.01 0.00 0.02 -0.04 1.49 1.46 1uc6A11 ILE 91 HG13 -0.01 0.08 -0.06 -0.04 1.21 1.17 1uc6A11 ILE 91 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1uc6A11 ILE 91 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.79 1uc6A11 GLY 92 H 0.01 0.16 0.05 -0.55 8.43 8.09 1uc6A11 GLY 92 HA2 -0.00 0.23 0.46 -0.51 4.01 4.19 1uc6A11 GLY 92 HA3 0.06 0.02 0.36 -0.51 4.01 3.93 1uc6A11 THR 93 H -0.05 0.45 -0.65 -0.55 8.28 7.48 1uc6A11 THR 93 HA 0.00 0.10 0.54 -0.75 4.39 4.28 1uc6A11 THR 93 HB -0.05 -0.04 0.04 -0.04 4.32 4.23 1uc6A11 THR 93 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.16 1uc6A11 TRP 94 H 0.15 0.40 0.16 -0.55 7.97 8.13 1uc6A11 TRP 94 HA -0.23 0.08 0.63 -0.75 4.62 4.35 1uc6A11 TRP 94 HB2 -0.20 0.02 0.13 -0.04 3.23 3.14 1uc6A11 TRP 94 HB3 -0.30 -0.01 -0.12 -0.04 3.23 2.76 1uc6A11 TRP 94 HD1 -0.19 0.01 -0.05 -0.04 7.22 6.95 1uc6A11 TRP 94 HE1 -0.30 -0.02 -0.08 -0.04 10.20 9.75 1uc6A11 TRP 94 HE3 -0.70 0.29 -0.05 -0.04 7.59 7.09 1uc6A11 TRP 94 HZ2 -0.85 -0.02 -0.11 -0.04 7.44 6.42 1uc6A11 TRP 94 HZ3 -1.82 -0.05 -0.08 -0.04 7.13 5.14 1uc6A11 TRP 94 HH2 -0.56 -0.06 -0.11 -0.04 7.19 6.43 1uc6A11 SER 95 H -0.27 0.66 0.39 -0.55 8.46 8.70 1uc6A11 SER 95 HA -0.07 0.07 0.76 -0.75 4.49 4.50 1uc6A11 SER 95 HB2 -0.20 -0.24 0.08 -0.04 3.95 3.56 1uc6A11 SER 95 HB3 -0.12 0.06 0.05 -0.04 3.93 3.88 1uc6A11 ASP 96 H -0.07 0.10 0.13 -0.55 8.40 8.01 1uc6A11 ASP 96 HA -0.25 0.06 0.39 -0.75 4.63 4.07 1uc6A11 ASP 96 HB2 -0.06 -0.02 0.08 -0.04 2.71 2.67 1uc6A11 ASP 96 HB3 -0.05 0.00 0.12 -0.04 2.70 2.73 1uc6A11 TRP 97 H -0.16 0.08 0.07 -0.55 7.97 7.41 1uc6A11 TRP 97 HA -0.02 0.02 0.30 -0.75 4.62 4.17 1uc6A11 TRP 97 HB2 -0.16 -0.02 0.13 -0.04 3.23 3.13 1uc6A11 TRP 97 HB3 -0.22 0.00 -0.06 -0.04 3.23 2.91 1uc6A11 TRP 97 HD1 -0.20 -0.03 0.02 -0.04 7.22 6.97 1uc6A11 TRP 97 HE1 -0.29 -0.01 -0.05 -0.04 10.20 9.81 1uc6A11 TRP 97 HE3 -0.02 -0.01 -0.31 -0.04 7.59 7.21 1uc6A11 TRP 97 HZ2 -0.17 -0.01 -0.07 -0.04 7.44 7.15 1uc6A11 TRP 97 HZ3 0.22 -0.01 -0.41 -0.04 7.13 6.89 1uc6A11 TRP 97 HH2 0.54 -0.04 -0.10 -0.04 7.19 7.55 1uc6A11 SER 98 H 0.12 0.21 0.25 -0.55 8.46 8.49 1uc6A11 SER 98 HA 0.06 0.11 0.70 -0.75 4.49 4.60 1uc6A11 SER 98 HB2 0.03 -0.10 0.28 -0.04 3.95 4.11 1uc6A11 SER 98 HB3 0.02 -0.04 0.12 -0.04 3.93 3.99 1uc6A11 VAL 99 H 0.05 0.32 0.28 -0.55 8.24 8.34 1uc6A11 VAL 99 HA 0.05 0.07 0.59 -0.75 4.13 4.09 1uc6A11 VAL 99 HB 0.04 -0.04 0.18 -0.04 2.12 2.26 1uc6A11 VAL 99 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.90 1uc6A11 VAL 99 HG23 0.04 0.05 0.07 -0.04 0.95 1.07 1uc6A11 ALA 100 H 0.06 0.24 0.19 -0.55 8.40 8.35 1uc6A11 ALA 100 HA 0.08 0.04 0.60 -0.75 4.34 4.31 1uc6A11 ALA 100 HB3 0.12 0.00 -0.00 -0.04 1.41 1.49 1uc6A11 ALA 101 H 0.10 0.75 0.12 -0.55 8.40 8.82 1uc6A11 ALA 101 HA -0.07 0.12 0.87 -0.75 4.34 4.50 1uc6A11 ALA 101 HB3 0.08 -0.01 0.02 -0.04 1.41 1.45 1uc6A11 HIS 102 H -0.43 0.21 0.16 -0.55 8.41 7.80 1uc6A11 HIS 102 HA 0.14 0.30 1.03 -0.75 4.63 5.35 1uc6A11 HIS 102 HB2 0.09 -0.01 -0.15 -0.04 3.26 3.16 1uc6A11 HIS 102 HB3 0.11 -0.07 -0.08 -0.04 3.20 3.11 1uc6A11 HIS 102 HD2 0.08 0.01 -0.01 -0.04 6.97 7.01 1uc6A11 HIS 102 HE1 0.05 -0.01 0.01 -0.04 7.75 7.76 1uc6A11 ALA 103 H 0.23 0.67 0.32 -0.55 8.40 9.08 1uc6A11 ALA 103 HA 0.16 0.09 0.46 -0.75 4.34 4.30 1uc6A11 ALA 103 HB3 0.09 0.05 -0.23 -0.04 1.41 1.28 1uc6A11 THR 104 H 0.09 0.24 0.07 -0.55 8.28 8.13 1uc6A11 THR 104 HA 0.08 0.22 0.80 -0.75 4.39 4.75 1uc6A11 THR 104 HB 0.05 0.19 -0.05 -0.04 4.32 4.47 1uc6A11 THR 104 HG23 0.08 0.09 -0.33 -0.04 1.22 1.03 1uc6A11 PRO 105 HA 0.05 0.06 0.28 -0.51 4.44 4.32 1uc6A11 PRO 105 HB2 0.03 0.00 -0.40 -0.04 2.28 1.87 1uc6A11 PRO 105 HB3 0.01 -0.04 -0.24 -0.04 2.02 1.70 1uc6A11 PRO 105 HG2 -0.09 0.13 -0.87 -0.04 2.03 1.16 1uc6A11 PRO 105 HG3 -0.15 0.02 -0.45 -0.04 2.03 1.41 1uc6A11 PRO 105 HD2 0.01 0.24 -0.17 -0.04 3.68 3.72 1uc6A11 PRO 105 HD3 -0.05 0.12 -0.13 -0.04 3.65 3.56 1uc6A11 TRP 106 H 0.23 0.22 0.13 -0.55 7.97 8.01 1uc6A11 TRP 106 HA -0.00 0.05 0.31 -0.75 4.62 4.22 1uc6A11 TRP 106 HB2 -0.01 0.08 -0.18 -0.04 3.23 3.07 1uc6A11 TRP 106 HB3 -0.01 -0.01 -0.14 -0.04 3.23 3.02 1uc6A11 TRP 106 HD1 -0.00 0.09 -0.06 -0.04 7.22 7.21 1uc6A11 TRP 106 HE1 -0.00 0.04 -0.05 -0.04 10.20 10.15 1uc6A11 TRP 106 HE3 -0.01 0.03 -0.28 -0.04 7.59 7.29 1uc6A11 TRP 106 HZ2 -0.00 0.04 -0.02 -0.04 7.44 7.42 1uc6A11 TRP 106 HZ3 -0.00 0.11 -0.08 -0.04 7.13 7.12 1uc6A11 TRP 106 HH2 -0.00 0.06 -0.01 -0.04 7.19 7.20 1uc6A11 THR 107 H -0.26 0.18 0.11 -0.55 8.28 7.76 1uc6A11 THR 107 HA -0.32 0.11 0.82 -0.75 4.39 4.25 1uc6A11 THR 107 HB -0.19 -0.07 0.06 -0.04 4.32 4.08 1uc6A11 THR 107 HG23 -0.11 0.01 -0.21 -0.04 1.22 0.87 1uc6A11 GLU 108 H -0.78 0.21 0.01 -0.55 8.60 7.50 1uc6A11 GLU 108 HA -1.07 -0.03 0.45 -0.75 4.29 2.89 1uc6A11 GLU 108 HB2 -0.35 0.04 -0.02 -0.04 2.09 1.72 1uc6A11 GLU 108 HB3 -1.43 -0.03 0.04 -0.04 1.99 0.53 1uc6A11 GLU 108 HG2 -0.48 0.03 0.10 -0.04 2.34 1.94 1uc6A11 GLU 108 HG3 -0.31 0.01 0.15 -0.04 2.34 2.15 1uc6A11 GLU 109 H -0.25 0.10 0.14 -0.55 8.60 8.04 1uc6A11 GLU 109 HA -0.12 0.23 0.63 -0.75 4.29 4.27 1uc6A11 GLU 109 HB2 -0.06 -0.02 0.09 -0.04 2.09 2.06 1uc6A11 GLU 109 HB3 -0.07 0.01 0.05 -0.04 1.99 1.94 1uc6A11 GLU 109 HG2 -0.08 -0.01 -0.03 -0.04 2.34 2.17 1uc6A11 GLU 109 HG3 -0.19 0.17 -0.18 -0.04 2.34 2.10