============================================================================= 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 3.129 4.277 0.748 -99.200 -91.000 TRP6 30 1.020 1.393 3.859 -0.787 -99.200 -91.000 TRP 36 1.040 14.964 4.557 2.141 -99.200 -91.000 TRP6 36 1.020 16.285 2.607 2.003 -99.200 -91.000 PHE 42 1.000 20.092 4.398 -1.653 -99.200 -91.000 PHE 46 1.000 6.790 2.066 -0.170 -99.200 -91.000 PHE 47 1.000 7.404 -4.908 -4.822 -99.200 -91.000 TYR 50 0.840 -5.574 -2.768 -4.789 -99.200 -91.000 TRP 58 1.040 -4.015 -11.402 -0.864 -99.200 -91.000 TRP6 58 1.020 -4.066 -9.282 0.144 -99.200 -91.000 HIS 60 0.900 1.309 -8.010 -7.666 -99.200 -91.000 HIS 69 0.900 -2.482 2.666 -6.161 -99.200 -91.000 TYR 75 0.840 -16.525 -4.643 -3.745 -99.200 -91.000 TYR 80 0.840 -11.011 -3.553 -1.206 -99.200 -91.000 TRP 94 1.040 10.529 -8.894 -3.843 -99.200 -91.000 TRP6 94 1.020 8.239 -8.654 -3.330 -99.200 -91.000 TRP 97 1.040 3.093 -10.172 1.306 -99.200 -91.000 TRP6 97 1.020 3.456 -8.563 -0.383 -99.200 -91.000 HIS 102 0.900 -8.088 -3.923 9.501 -99.200 -91.000 TRP 106 1.040 -19.195 8.719 2.257 -99.200 -91.000 TRP6 106 1.020 -20.579 9.313 0.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uc6A17 GLY 1 HA2 -0.00 -0.07 0.16 -0.51 4.01 3.58 1uc6A17 GLY 1 HA3 -0.01 0.00 0.16 -0.51 4.01 3.65 1uc6A17 PRO 2 HA -0.00 0.06 0.42 -0.51 4.44 4.40 1uc6A17 PRO 2 HB2 -0.02 -0.07 -0.10 -0.04 2.28 2.05 1uc6A17 PRO 2 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 1uc6A17 PRO 2 HG2 -0.02 0.05 -0.30 -0.04 2.03 1.72 1uc6A17 PRO 2 HG3 -0.01 0.06 0.04 -0.04 2.03 2.09 1uc6A17 PRO 2 HD2 -0.01 0.11 0.13 -0.04 3.68 3.88 1uc6A17 PRO 2 HD3 -0.01 0.09 0.13 -0.04 3.65 3.82 1uc6A17 LEU 3 H -0.01 0.14 0.12 -0.55 8.37 8.07 1uc6A17 LEU 3 HA -0.11 0.23 0.84 -0.75 4.35 4.56 1uc6A17 LEU 3 HB2 0.03 0.00 0.12 -0.04 1.64 1.74 1uc6A17 LEU 3 HB3 0.11 -0.02 0.01 -0.04 1.64 1.69 1uc6A17 LEU 3 HG -0.04 -0.02 0.03 -0.04 1.64 1.57 1uc6A17 LEU 3 HD13 -0.03 0.02 -0.15 -0.04 0.93 0.73 1uc6A17 LEU 3 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 1uc6A17 GLY 4 H -0.37 0.28 -0.00 -0.55 8.43 7.79 1uc6A17 GLY 4 HA2 -0.78 0.07 0.33 -0.51 4.01 3.12 1uc6A17 GLY 4 HA3 -1.79 0.14 0.50 -0.51 4.01 2.35 1uc6A17 SER 5 H -0.16 0.57 -0.49 -0.55 8.46 7.84 1uc6A17 SER 5 HA -0.03 -0.06 0.34 -0.75 4.49 3.99 1uc6A17 SER 5 HB2 -0.01 0.08 0.17 -0.04 3.95 4.15 1uc6A17 SER 5 HB3 0.01 -0.12 -0.05 -0.04 3.93 3.72 1uc6A17 VAL 6 H 0.00 0.48 -0.79 -0.55 8.24 7.37 1uc6A17 VAL 6 HA -0.01 0.18 0.75 -0.75 4.13 4.30 1uc6A17 VAL 6 HB -0.02 0.06 -0.35 -0.04 2.12 1.76 1uc6A17 VAL 6 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1uc6A17 VAL 6 HG23 -0.00 -0.01 0.09 -0.04 0.95 0.98 1uc6A17 LYS 7 H -0.03 -0.09 0.06 -0.55 8.42 7.81 1uc6A17 LYS 7 HA -0.15 -0.01 0.49 -0.75 4.32 3.90 1uc6A17 LYS 7 HB2 -0.06 -0.14 -0.12 -0.04 1.87 1.51 1uc6A17 LYS 7 HB3 -0.04 0.24 0.33 -0.04 1.79 2.28 1uc6A17 LYS 7 HG2 -0.12 0.28 -0.10 -0.04 1.46 1.48 1uc6A17 LYS 7 HG3 -0.13 0.12 -0.00 -0.04 1.46 1.40 1uc6A17 LYS 7 HD2 -0.07 -0.07 -0.11 -0.04 1.69 1.40 1uc6A17 LYS 7 HD3 -0.04 -0.05 -0.08 -0.04 1.68 1.47 1uc6A17 LYS 7 HE2 -0.05 0.17 -0.04 -0.04 2.99 3.03 1uc6A17 LYS 7 HE3 -0.06 -0.09 0.01 -0.04 2.99 2.81 1uc6A17 PRO 8 HA -0.30 0.08 0.44 -0.51 4.44 4.15 1uc6A17 PRO 8 HB2 -0.74 0.10 0.06 -0.04 2.28 1.67 1uc6A17 PRO 8 HB3 -1.79 -0.03 0.03 -0.04 2.02 0.19 1uc6A17 PRO 8 HG2 -0.48 0.14 -0.17 -0.04 2.03 1.47 1uc6A17 PRO 8 HG3 -0.69 -0.09 -0.19 -0.04 2.03 1.02 1uc6A17 PRO 8 HD2 -0.30 0.25 0.18 -0.04 3.68 3.76 1uc6A17 PRO 8 HD3 -0.38 -0.10 0.15 -0.04 3.65 3.28 1uc6A17 ASP 9 H -0.12 0.02 0.08 -0.55 8.40 7.83 1uc6A17 ASP 9 HA -0.03 0.21 0.71 -0.75 4.63 4.78 1uc6A17 ASP 9 HB2 0.09 -0.13 0.06 -0.04 2.71 2.69 1uc6A17 ASP 9 HB3 0.04 0.12 0.04 -0.04 2.70 2.87 1uc6A17 PRO 10 HA -0.03 0.08 0.46 -0.51 4.44 4.45 1uc6A17 PRO 10 HB2 0.03 0.03 0.04 -0.04 2.28 2.35 1uc6A17 PRO 10 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1uc6A17 PRO 10 HG2 0.02 0.01 0.09 -0.04 2.03 2.12 1uc6A17 PRO 10 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 1uc6A17 PRO 10 HD2 0.02 0.03 0.19 -0.04 3.68 3.89 1uc6A17 PRO 10 HD3 -0.00 0.15 0.23 -0.04 3.65 3.99 1uc6A17 PRO 11 HA 0.23 0.05 0.38 -0.51 4.44 4.59 1uc6A17 PRO 11 HB2 0.08 0.01 -0.09 -0.04 2.28 2.24 1uc6A17 PRO 11 HB3 0.36 0.05 0.04 -0.04 2.02 2.43 1uc6A17 PRO 11 HG2 0.04 -0.06 0.10 -0.04 2.03 2.08 1uc6A17 PRO 11 HG3 0.06 0.01 -0.12 -0.04 2.03 1.94 1uc6A17 PRO 11 HD2 0.01 0.03 0.29 -0.04 3.68 3.97 1uc6A17 PRO 11 HD3 -0.02 0.14 0.12 -0.04 3.65 3.85 1uc6A17 GLU 12 H 0.19 0.55 0.13 -0.55 8.60 8.92 1uc6A17 GLU 12 HA 0.09 0.15 0.89 -0.75 4.29 4.67 1uc6A17 GLU 12 HB2 0.12 0.11 -0.30 -0.04 2.09 1.97 1uc6A17 GLU 12 HB3 0.09 0.01 -0.13 -0.04 1.99 1.92 1uc6A17 GLU 12 HG2 0.08 0.10 0.04 -0.04 2.34 2.51 1uc6A17 GLU 12 HG3 0.09 -0.23 0.06 -0.04 2.34 2.22 1uc6A17 ASN 13 H 0.08 0.14 0.13 -0.55 8.53 8.33 1uc6A17 ASN 13 HA 0.07 0.03 0.30 -0.75 4.76 4.41 1uc6A17 ASN 13 HB2 0.06 -0.05 -0.21 -0.04 2.88 2.65 1uc6A17 ASN 13 HB3 0.08 0.06 0.05 -0.04 2.79 2.94 1uc6A17 ASN 13 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 1uc6A17 ASN 13 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 1uc6A17 VAL 14 H 0.10 0.03 -0.27 -0.55 8.24 7.55 1uc6A17 VAL 14 HA 0.23 0.25 0.79 -0.75 4.13 4.65 1uc6A17 VAL 14 HB 0.07 -0.04 0.01 -0.04 2.12 2.11 1uc6A17 VAL 14 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 1uc6A17 VAL 14 HG23 0.09 -0.02 -0.28 -0.04 0.95 0.69 1uc6A17 VAL 15 H 0.17 0.87 0.39 -0.55 8.24 9.12 1uc6A17 VAL 15 HA 0.07 0.05 0.66 -0.75 4.13 4.16 1uc6A17 VAL 15 HB 0.05 0.05 -0.19 -0.04 2.12 1.98 1uc6A17 VAL 15 HG13 0.03 0.03 -0.06 -0.04 0.97 0.94 1uc6A17 VAL 15 HG23 0.06 -0.01 -0.21 -0.04 0.95 0.74 1uc6A17 ALA 16 H 0.06 0.17 0.06 -0.55 8.40 8.14 1uc6A17 ALA 16 HA 0.10 0.11 0.77 -0.75 4.34 4.57 1uc6A17 ALA 16 HB3 0.09 0.00 -0.09 -0.04 1.41 1.38 1uc6A17 ARG 17 H 0.05 0.29 -0.22 -0.55 8.46 8.03 1uc6A17 ARG 17 HA 0.04 0.23 0.97 -0.75 4.34 4.82 1uc6A17 ARG 17 HB2 0.02 0.21 0.08 -0.04 1.90 2.17 1uc6A17 ARG 17 HB3 0.01 0.03 -0.05 -0.04 1.80 1.74 1uc6A17 ARG 17 HG2 0.01 -0.05 -0.04 -0.04 1.67 1.55 1uc6A17 ARG 17 HG3 0.02 0.04 0.02 -0.04 1.67 1.71 1uc6A17 ARG 17 HD2 0.02 -0.05 -0.15 -0.04 3.22 3.00 1uc6A17 ARG 17 HD3 0.04 -0.06 -0.70 -0.04 3.22 2.46 1uc6A17 PRO 18 HA 0.06 0.06 0.51 -0.51 4.44 4.56 1uc6A17 PRO 18 HB2 0.15 -0.06 -0.19 -0.04 2.28 2.15 1uc6A17 PRO 18 HB3 0.11 0.21 0.11 -0.04 2.02 2.41 1uc6A17 PRO 18 HG2 0.06 -0.04 0.07 -0.04 2.03 2.08 1uc6A17 PRO 18 HG3 0.08 0.11 0.09 -0.04 2.03 2.27 1uc6A17 PRO 18 HD2 0.04 0.06 0.24 -0.04 3.68 3.99 1uc6A17 PRO 18 HD3 0.05 0.18 0.11 -0.04 3.65 3.95 1uc6A17 VAL 19 H 0.06 0.36 0.30 -0.55 8.24 8.41 1uc6A17 VAL 19 HA -0.07 0.22 0.98 -0.75 4.13 4.51 1uc6A17 VAL 19 HB -0.02 0.04 0.23 -0.04 2.12 2.34 1uc6A17 VAL 19 HG13 -0.09 -0.00 -0.05 -0.04 0.97 0.79 1uc6A17 VAL 19 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.68 1uc6A17 PRO 20 HA -1.45 -0.01 0.36 -0.51 4.44 2.84 1uc6A17 PRO 20 HB2 -0.40 0.03 0.02 -0.04 2.28 1.89 1uc6A17 PRO 20 HB3 -0.62 0.00 0.08 -0.04 2.02 1.44 1uc6A17 PRO 20 HG2 -0.19 0.04 0.06 -0.04 2.03 1.90 1uc6A17 PRO 20 HG3 -0.23 0.05 0.02 -0.04 2.03 1.83 1uc6A17 PRO 20 HD2 -0.17 0.09 0.20 -0.04 3.68 3.76 1uc6A17 PRO 20 HD3 -0.12 0.38 0.17 -0.04 3.65 4.04 1uc6A17 SER 21 H -2.44 0.12 0.11 -0.55 8.46 5.71 1uc6A17 SER 21 HA -0.53 -0.02 0.33 -0.75 4.49 3.51 1uc6A17 SER 21 HB2 -0.23 0.24 0.17 -0.04 3.95 4.09 1uc6A17 SER 21 HB3 -0.16 -0.04 0.14 -0.04 3.93 3.83 1uc6A17 ASN 22 H -0.19 0.33 -0.76 -0.55 8.53 7.37 1uc6A17 ASN 22 HA 0.10 0.15 0.93 -0.75 4.76 5.19 1uc6A17 ASN 22 HB2 -0.05 0.07 -0.15 -0.04 2.88 2.71 1uc6A17 ASN 22 HB3 0.01 -0.04 0.20 -0.04 2.79 2.91 1uc6A17 ASN 22 HD21 -0.04 0.03 -0.08 -0.04 7.03 6.91 1uc6A17 ASN 22 HD22 -0.02 -0.03 -0.03 -0.04 7.74 7.62 1uc6A17 PRO 23 HA 0.33 0.33 0.51 -0.51 4.44 5.10 1uc6A17 PRO 23 HB2 0.02 -0.03 0.09 -0.04 2.28 2.32 1uc6A17 PRO 23 HB3 -0.07 0.03 0.17 -0.04 2.02 2.11 1uc6A17 PRO 23 HG2 0.08 0.04 0.10 -0.04 2.03 2.21 1uc6A17 PRO 23 HG3 0.13 0.00 0.07 -0.04 2.03 2.20 1uc6A17 PRO 23 HD2 0.17 0.12 0.18 -0.04 3.68 4.11 1uc6A17 PRO 23 HD3 0.52 0.13 -0.27 -0.04 3.65 3.99 1uc6A17 ARG 24 H 0.04 0.12 -0.06 -0.55 8.46 8.01 1uc6A17 ARG 24 HA -0.02 0.19 0.56 -0.75 4.34 4.32 1uc6A17 ARG 24 HB2 -0.02 -0.10 0.14 -0.04 1.90 1.87 1uc6A17 ARG 24 HB3 -0.04 0.25 0.19 -0.04 1.80 2.16 1uc6A17 ARG 24 HG2 -0.09 0.36 0.13 -0.04 1.67 2.03 1uc6A17 ARG 24 HG3 -0.09 -0.21 0.06 -0.04 1.67 1.39 1uc6A17 ARG 24 HD2 -0.07 -0.07 0.05 -0.04 3.22 3.09 1uc6A17 ARG 24 HD3 -0.06 0.11 0.09 -0.04 3.22 3.31 1uc6A17 ARG 25 H 0.04 0.27 -0.63 -0.55 8.46 7.59 1uc6A17 ARG 25 HA -0.05 0.19 0.73 -0.75 4.34 4.45 1uc6A17 ARG 25 HB2 -0.00 -0.10 0.01 -0.04 1.90 1.77 1uc6A17 ARG 25 HB3 -0.01 0.04 0.13 -0.04 1.80 1.92 1uc6A17 ARG 25 HG2 -0.06 0.01 -0.30 -0.04 1.67 1.29 1uc6A17 ARG 25 HG3 -0.04 -0.04 -0.16 -0.04 1.67 1.38 1uc6A17 ARG 25 HD2 -0.04 0.03 -0.06 -0.04 3.22 3.10 1uc6A17 ARG 25 HD3 -0.05 -0.01 -0.17 -0.04 3.22 2.95 1uc6A17 LEU 26 H -0.09 0.82 0.32 -0.55 8.37 8.87 1uc6A17 LEU 26 HA -0.00 0.20 0.80 -0.75 4.35 4.59 1uc6A17 LEU 26 HB2 -0.13 0.04 0.13 -0.04 1.64 1.64 1uc6A17 LEU 26 HB3 -0.02 -0.05 -0.07 -0.04 1.64 1.46 1uc6A17 LEU 26 HG -0.05 0.01 -0.29 -0.04 1.64 1.27 1uc6A17 LEU 26 HD13 0.00 0.01 -0.19 -0.04 0.93 0.71 1uc6A17 LEU 26 HD23 0.04 -0.02 -0.51 -0.04 0.89 0.36 1uc6A17 GLU 27 H -0.00 0.88 0.16 -0.55 8.60 9.10 1uc6A17 GLU 27 HA -0.03 0.01 0.63 -0.75 4.29 4.15 1uc6A17 GLU 27 HB2 -0.02 0.19 0.11 -0.04 2.09 2.33 1uc6A17 GLU 27 HB3 -0.02 -0.01 0.10 -0.04 1.99 2.02 1uc6A17 GLU 27 HG2 -0.05 -0.01 -0.06 -0.04 2.34 2.18 1uc6A17 GLU 27 HG3 -0.04 -0.04 -0.11 -0.04 2.34 2.11 1uc6A17 VAL 28 H 0.05 0.47 0.10 -0.55 8.24 8.31 1uc6A17 VAL 28 HA 0.15 0.06 0.69 -0.75 4.13 4.27 1uc6A17 VAL 28 HB 0.32 0.32 0.24 -0.04 2.12 2.96 1uc6A17 VAL 28 HG13 0.49 -0.03 -0.20 -0.04 0.97 1.19 1uc6A17 VAL 28 HG23 0.13 -0.02 -0.06 -0.04 0.95 0.96 1uc6A17 THR 29 H 0.18 0.76 0.42 -0.55 8.28 9.08 1uc6A17 THR 29 HA -0.21 0.13 1.00 -0.75 4.39 4.56 1uc6A17 THR 29 HB -0.04 0.02 0.01 -0.04 4.32 4.27 1uc6A17 THR 29 HG23 -0.17 0.01 0.07 -0.04 1.22 1.09 1uc6A17 TRP 30 H -0.56 0.79 0.41 -0.55 7.97 8.06 1uc6A17 TRP 30 HA -0.04 0.61 0.71 -0.75 4.62 5.14 1uc6A17 TRP 30 HB2 -0.09 0.05 0.02 -0.04 3.23 3.17 1uc6A17 TRP 30 HB3 -0.06 -0.08 -0.19 -0.04 3.23 2.86 1uc6A17 TRP 30 HD1 -0.62 0.08 -0.25 -0.04 7.22 6.38 1uc6A17 TRP 30 HE1 -1.81 0.17 -0.01 -0.04 10.20 8.51 1uc6A17 TRP 30 HE3 -0.03 -0.01 -0.54 -0.04 7.59 6.96 1uc6A17 TRP 30 HZ2 -0.21 0.02 -0.30 -0.04 7.44 6.91 1uc6A17 TRP 30 HZ3 0.08 0.03 -0.21 -0.04 7.13 6.99 1uc6A17 TRP 30 HH2 0.01 -0.01 -0.18 -0.04 7.19 6.97 1uc6A17 GLN 31 H 0.24 0.80 0.28 -0.55 8.47 9.24 1uc6A17 GLN 31 HA -0.07 0.12 0.81 -0.75 4.36 4.47 1uc6A17 GLN 31 HB2 0.07 -0.04 -0.17 -0.04 2.15 1.98 1uc6A17 GLN 31 HB3 0.05 -0.04 0.09 -0.04 2.02 2.08 1uc6A17 GLN 31 HG2 -0.02 0.02 -0.54 -0.04 2.40 1.81 1uc6A17 GLN 31 HG3 0.01 -0.06 -0.10 -0.04 2.39 2.20 1uc6A17 GLN 31 HE21 -0.20 0.50 0.11 -0.04 6.97 7.35 1uc6A17 GLN 31 HE22 -0.14 -0.11 0.06 -0.04 7.69 7.45 1uc6A17 THR 32 H 0.11 0.11 0.14 -0.55 8.28 8.09 1uc6A17 THR 32 HA 0.31 0.10 0.59 -0.75 4.39 4.64 1uc6A17 THR 32 HB 0.25 0.08 0.07 -0.04 4.32 4.68 1uc6A17 THR 32 HG23 0.26 -0.00 0.02 -0.04 1.22 1.46 1uc6A17 PRO 33 HA 0.12 0.08 0.39 -0.51 4.44 4.52 1uc6A17 PRO 33 HB2 0.20 -0.15 -0.04 -0.04 2.28 2.26 1uc6A17 PRO 33 HB3 0.10 0.11 0.01 -0.04 2.02 2.20 1uc6A17 PRO 33 HG2 -0.06 -0.17 0.00 -0.04 2.03 1.77 1uc6A17 PRO 33 HG3 0.04 0.30 -0.48 -0.04 2.03 1.85 1uc6A17 PRO 33 HD2 0.01 0.06 0.15 -0.04 3.68 3.86 1uc6A17 PRO 33 HD3 0.13 0.15 0.16 -0.04 3.65 4.06 1uc6A17 SER 34 H 0.11 0.14 0.17 -0.55 8.46 8.33 1uc6A17 SER 34 HA 0.11 0.18 0.41 -0.75 4.49 4.44 1uc6A17 SER 34 HB2 0.07 0.01 -0.02 -0.04 3.95 3.97 1uc6A17 SER 34 HB3 0.07 0.03 0.10 -0.04 3.93 4.09 1uc6A17 THR 35 H 0.13 0.00 -0.19 -0.55 8.28 7.67 1uc6A17 THR 35 HA 0.08 0.11 0.37 -0.75 4.39 4.19 1uc6A17 THR 35 HB 0.13 0.04 -0.04 -0.04 4.32 4.42 1uc6A17 THR 35 HG23 0.06 0.00 0.01 -0.04 1.22 1.25 1uc6A17 TRP 36 H 0.31 0.17 -0.76 -0.55 7.97 7.14 1uc6A17 TRP 36 HA 0.04 0.08 0.56 -0.75 4.62 4.55 1uc6A17 TRP 36 HB2 0.05 -0.16 0.02 -0.04 3.23 3.10 1uc6A17 TRP 36 HB3 0.08 0.16 0.02 -0.04 3.23 3.45 1uc6A17 TRP 36 HD1 0.11 0.02 -0.28 -0.04 7.22 7.02 1uc6A17 TRP 36 HE1 0.20 0.04 -0.07 -0.04 10.20 10.33 1uc6A17 TRP 36 HE3 -0.02 -0.00 -0.06 -0.04 7.59 7.47 1uc6A17 TRP 36 HZ2 -0.06 -0.07 -0.05 -0.04 7.44 7.22 1uc6A17 TRP 36 HZ3 -0.12 0.15 -0.17 -0.04 7.13 6.95 1uc6A17 TRP 36 HH2 -0.34 0.16 0.06 -0.04 7.19 7.03 1uc6A17 PRO 37 HA -0.06 0.15 0.42 -0.51 4.44 4.44 1uc6A17 PRO 37 HB2 -0.15 -0.07 0.16 -0.04 2.28 2.18 1uc6A17 PRO 37 HB3 -0.12 0.08 0.09 -0.04 2.02 2.03 1uc6A17 PRO 37 HG2 -0.42 -0.09 0.15 -0.04 2.03 1.62 1uc6A17 PRO 37 HG3 -0.26 0.06 0.11 -0.04 2.03 1.90 1uc6A17 PRO 37 HD2 -1.30 0.03 0.16 -0.04 3.68 2.53 1uc6A17 PRO 37 HD3 -0.28 0.39 0.28 -0.04 3.65 4.00 1uc6A17 ASP 38 H -0.24 0.11 0.09 -0.55 8.40 7.81 1uc6A17 ASP 38 HA -0.04 0.23 0.72 -0.75 4.63 4.79 1uc6A17 ASP 38 HB2 -0.15 0.06 0.11 -0.04 2.71 2.69 1uc6A17 ASP 38 HB3 -0.31 -0.02 0.20 -0.04 2.70 2.53 1uc6A17 PRO 39 HA 0.68 0.17 0.58 -0.51 4.44 5.35 1uc6A17 PRO 39 HB2 0.26 0.03 0.10 -0.04 2.28 2.62 1uc6A17 PRO 39 HB3 0.53 0.05 0.00 -0.04 2.02 2.57 1uc6A17 PRO 39 HG2 0.13 0.00 -0.02 -0.04 2.03 2.10 1uc6A17 PRO 39 HG3 0.19 0.12 0.04 -0.04 2.03 2.34 1uc6A17 PRO 39 HD2 0.06 -0.02 0.23 -0.04 3.68 3.90 1uc6A17 PRO 39 HD3 0.09 0.64 0.39 -0.04 3.65 4.72 1uc6A17 GLU 40 H 0.04 -0.01 -0.25 -0.55 8.60 7.83 1uc6A17 GLU 40 HA 0.06 0.25 0.71 -0.75 4.29 4.56 1uc6A17 GLU 40 HB2 -0.02 -0.08 0.09 -0.04 2.09 2.04 1uc6A17 GLU 40 HB3 -0.01 0.04 -0.04 -0.04 1.99 1.93 1uc6A17 GLU 40 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1uc6A17 GLU 40 HG3 0.04 0.07 -0.10 -0.04 2.34 2.31 1uc6A17 SER 41 H -0.14 -0.01 -0.07 -0.55 8.46 7.70 1uc6A17 SER 41 HA -0.11 0.13 0.42 -0.75 4.49 4.18 1uc6A17 SER 41 HB2 -0.76 0.04 -0.01 -0.04 3.95 3.17 1uc6A17 SER 41 HB3 -0.29 0.03 0.07 -0.04 3.93 3.70 1uc6A17 PHE 42 H -0.01 0.05 -0.48 -0.55 8.34 7.35 1uc6A17 PHE 42 HA 0.12 0.18 0.79 -0.75 4.62 4.96 1uc6A17 PHE 42 HB2 0.49 0.12 0.14 -0.04 3.15 3.86 1uc6A17 PHE 42 HB3 0.49 -0.05 -0.06 -0.04 3.06 3.40 1uc6A17 PHE 42 HD2 -0.17 0.13 -0.01 -0.04 7.28 7.19 1uc6A17 PHE 42 HE2 -0.18 0.02 -0.05 -0.04 7.38 7.14 1uc6A17 PHE 42 HZ -0.10 -0.00 -0.17 -0.04 7.32 7.01 1uc6A17 PRO 43 HA 0.11 0.22 0.41 -0.51 4.44 4.67 1uc6A17 PRO 43 HB2 0.05 -0.04 0.11 -0.04 2.28 2.35 1uc6A17 PRO 43 HB3 0.07 0.14 0.03 -0.04 2.02 2.22 1uc6A17 PRO 43 HG2 0.08 -0.31 0.19 -0.04 2.03 1.96 1uc6A17 PRO 43 HG3 0.08 0.13 0.06 -0.04 2.03 2.25 1uc6A17 PRO 43 HD2 0.25 -0.04 0.20 -0.04 3.68 4.04 1uc6A17 PRO 43 HD3 0.15 0.45 0.06 -0.04 3.65 4.26 1uc6A17 LEU 44 H 0.11 0.44 0.24 -0.55 8.37 8.61 1uc6A17 LEU 44 HA -0.20 0.08 0.47 -0.75 4.35 3.95 1uc6A17 LEU 44 HB2 -0.00 0.13 0.17 -0.04 1.64 1.90 1uc6A17 LEU 44 HB3 -0.09 -0.00 0.09 -0.04 1.64 1.60 1uc6A17 LEU 44 HG -0.69 -0.02 -0.16 -0.04 1.64 0.73 1uc6A17 LEU 44 HD13 -0.61 -0.04 -0.25 -0.04 0.93 -0.01 1uc6A17 LEU 44 HD23 -0.87 0.01 -0.03 -0.04 0.89 -0.04 1uc6A17 LYS 45 H -0.27 0.74 0.37 -0.55 8.42 8.71 1uc6A17 LYS 45 HA -0.18 -0.03 0.52 -0.75 4.32 3.88 1uc6A17 LYS 45 HB2 -0.18 -0.00 0.04 -0.04 1.87 1.68 1uc6A17 LYS 45 HB3 -0.53 0.03 0.08 -0.04 1.79 1.34 1uc6A17 LYS 45 HG2 -0.74 -0.01 -0.35 -0.04 1.46 0.32 1uc6A17 LYS 45 HG3 -0.18 -0.06 -0.21 -0.04 1.46 0.97 1uc6A17 LYS 45 HD2 -0.02 0.04 -0.06 -0.04 1.69 1.61 1uc6A17 LYS 45 HD3 0.10 -0.01 -0.12 -0.04 1.68 1.60 1uc6A17 LYS 45 HE2 0.13 0.01 -0.05 -0.04 2.99 3.04 1uc6A17 LYS 45 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.84 1uc6A17 PHE 46 H 0.02 0.69 0.20 -0.55 8.34 8.69 1uc6A17 PHE 46 HA -0.39 0.19 0.94 -0.75 4.62 4.61 1uc6A17 PHE 46 HB2 0.08 0.11 0.30 -0.04 3.15 3.59 1uc6A17 PHE 46 HB3 -0.22 -0.03 -0.04 -0.04 3.06 2.73 1uc6A17 PHE 46 HD2 -0.18 0.04 0.02 -0.04 7.28 7.11 1uc6A17 PHE 46 HE2 -0.07 -0.05 -0.06 -0.04 7.38 7.17 1uc6A17 PHE 46 HZ 0.04 -0.04 -0.08 -0.04 7.32 7.20 1uc6A17 PHE 47 H -0.18 0.67 0.21 -0.55 8.34 8.49 1uc6A17 PHE 47 HA 0.06 0.15 0.83 -0.75 4.62 4.91 1uc6A17 PHE 47 HB2 0.20 -0.03 0.05 -0.04 3.15 3.33 1uc6A17 PHE 47 HB3 0.26 -0.03 -0.08 -0.04 3.06 3.17 1uc6A17 PHE 47 HD2 -0.37 -0.04 -0.23 -0.04 7.28 6.60 1uc6A17 PHE 47 HE2 -0.61 -0.03 -0.20 -0.04 7.38 6.50 1uc6A17 PHE 47 HZ -0.42 0.02 -0.15 -0.04 7.32 6.73 1uc6A17 LEU 48 H 0.11 0.50 0.24 -0.55 8.37 8.67 1uc6A17 LEU 48 HA -0.05 0.43 1.15 -0.75 4.35 5.13 1uc6A17 LEU 48 HB2 -0.18 0.01 -0.08 -0.04 1.64 1.35 1uc6A17 LEU 48 HB3 0.03 -0.06 0.14 -0.04 1.64 1.71 1uc6A17 LEU 48 HG -0.04 0.09 -0.14 -0.04 1.64 1.50 1uc6A17 LEU 48 HD13 -0.76 -0.01 -0.15 -0.04 0.93 -0.04 1uc6A17 LEU 48 HD23 0.28 -0.02 -0.18 -0.04 0.89 0.94 1uc6A17 ARG 49 H -0.19 0.62 0.31 -0.55 8.46 8.64 1uc6A17 ARG 49 HA -0.22 0.65 1.17 -0.75 4.34 5.18 1uc6A17 ARG 49 HB2 -0.03 -0.07 -0.07 -0.04 1.90 1.70 1uc6A17 ARG 49 HB3 -0.27 -0.06 -0.27 -0.04 1.80 1.16 1uc6A17 ARG 49 HG2 -0.89 0.14 0.10 -0.04 1.67 0.98 1uc6A17 ARG 49 HG3 -1.43 -0.04 0.07 -0.04 1.67 0.23 1uc6A17 ARG 49 HD2 -0.97 -0.03 -0.14 -0.04 3.22 2.03 1uc6A17 ARG 49 HD3 -2.73 0.03 -0.11 -0.04 3.22 0.36 1uc6A17 TYR 50 H -0.51 0.44 0.24 -0.55 8.29 7.91 1uc6A17 TYR 50 HA 0.31 0.26 0.99 -0.75 4.56 5.36 1uc6A17 TYR 50 HB2 0.52 -0.01 -0.05 -0.04 3.06 3.49 1uc6A17 TYR 50 HB3 0.27 0.01 -0.10 -0.04 2.98 3.11 1uc6A17 TYR 50 HD2 0.26 0.01 -0.05 -0.04 7.15 7.33 1uc6A17 TYR 50 HE2 0.17 -0.02 -0.02 -0.04 6.85 6.95 1uc6A17 ARG 51 H -0.09 0.64 0.15 -0.55 8.46 8.62 1uc6A17 ARG 51 HA -0.58 0.30 0.85 -0.75 4.34 4.15 1uc6A17 ARG 51 HB2 -3.23 -0.10 -0.02 -0.04 1.90 -1.49 1uc6A17 ARG 51 HB3 -1.09 -0.05 0.03 -0.04 1.80 0.65 1uc6A17 ARG 51 HG2 -0.78 0.20 0.13 -0.04 1.67 1.17 1uc6A17 ARG 51 HG3 -1.65 -0.16 -0.18 -0.04 1.67 -0.35 1uc6A17 ARG 51 HD2 -0.62 -0.02 -0.24 -0.04 3.22 2.30 1uc6A17 ARG 51 HD3 -0.53 0.06 -0.22 -0.04 3.22 2.48 1uc6A17 PRO 52 HA -1.13 0.19 0.62 -0.51 4.44 3.62 1uc6A17 PRO 52 HB2 -0.52 -0.15 0.09 -0.04 2.28 1.66 1uc6A17 PRO 52 HB3 -0.89 0.07 0.15 -0.04 2.02 1.31 1uc6A17 PRO 52 HG2 -0.44 -0.01 0.31 -0.04 2.03 1.86 1uc6A17 PRO 52 HG3 -0.44 0.07 0.16 -0.04 2.03 1.78 1uc6A17 PRO 52 HD2 -0.52 0.09 0.40 -0.04 3.68 3.61 1uc6A17 PRO 52 HD3 -0.49 0.28 0.32 -0.04 3.65 3.72 1uc6A17 LEU 53 H -0.27 0.81 0.33 -0.55 8.37 8.70 1uc6A17 LEU 53 HA -0.23 0.11 0.39 -0.75 4.35 3.87 1uc6A17 LEU 53 HB2 -0.10 0.12 0.18 -0.04 1.64 1.80 1uc6A17 LEU 53 HB3 -0.10 -0.02 0.19 -0.04 1.64 1.67 1uc6A17 LEU 53 HG -0.15 0.01 0.02 -0.04 1.64 1.48 1uc6A17 LEU 53 HD13 -0.13 0.02 -0.20 -0.04 0.93 0.57 1uc6A17 LEU 53 HD23 -0.11 -0.01 -0.00 -0.04 0.89 0.73 1uc6A17 ILE 54 H -0.28 -0.01 -1.04 -0.55 8.25 6.37 1uc6A17 ILE 54 HA -0.12 0.20 0.83 -0.75 4.18 4.34 1uc6A17 ILE 54 HB -0.09 0.00 -0.00 -0.04 1.89 1.76 1uc6A17 ILE 54 HG12 -0.16 -0.04 -0.11 -0.04 1.49 1.14 1uc6A17 ILE 54 HG13 -0.28 0.00 -0.07 -0.04 1.21 0.82 1uc6A17 ILE 54 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.72 1uc6A17 ILE 54 HD13 -0.11 0.00 -0.08 -0.04 0.88 0.65 1uc6A17 LEU 55 H -0.29 0.19 -0.02 -0.55 8.37 7.70 1uc6A17 LEU 55 HA -0.16 0.13 0.78 -0.75 4.35 4.34 1uc6A17 LEU 55 HB2 -0.23 -0.06 -0.09 -0.04 1.64 1.21 1uc6A17 LEU 55 HB3 -0.22 0.00 -0.02 -0.04 1.64 1.37 1uc6A17 LEU 55 HG -0.10 -0.00 -0.04 -0.04 1.64 1.46 1uc6A17 LEU 55 HD13 -0.10 -0.03 0.01 -0.04 0.93 0.77 1uc6A17 LEU 55 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 1uc6A17 ASP 56 H -0.17 0.17 0.02 -0.55 8.40 7.87 1uc6A17 ASP 56 HA -0.44 0.15 0.51 -0.75 4.63 4.09 1uc6A17 ASP 56 HB2 -0.17 0.02 0.07 -0.04 2.71 2.59 1uc6A17 ASP 56 HB3 -0.13 -0.00 0.21 -0.04 2.70 2.74 1uc6A17 GLN 57 H -0.40 0.65 -0.04 -0.55 8.47 8.14 1uc6A17 GLN 57 HA -0.11 0.16 0.95 -0.75 4.36 4.60 1uc6A17 GLN 57 HB2 -0.17 -0.00 0.03 -0.04 2.15 1.97 1uc6A17 GLN 57 HB3 -0.08 0.04 0.11 -0.04 2.02 2.05 1uc6A17 GLN 57 HG2 -0.04 0.03 0.01 -0.04 2.40 2.35 1uc6A17 GLN 57 HG3 -0.08 0.01 -0.17 -0.04 2.39 2.11 1uc6A17 GLN 57 HE21 -0.02 0.04 0.00 -0.04 6.97 6.95 1uc6A17 GLN 57 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1uc6A17 TRP 58 H 0.01 0.16 -0.08 -0.55 7.97 7.51 1uc6A17 TRP 58 HA -0.15 0.07 0.41 -0.75 4.62 4.19 1uc6A17 TRP 58 HB2 -0.08 0.01 0.06 -0.04 3.23 3.18 1uc6A17 TRP 58 HB3 -0.11 -0.01 -0.11 -0.04 3.23 2.96 1uc6A17 TRP 58 HD1 -0.08 0.01 -0.05 -0.04 7.22 7.06 1uc6A17 TRP 58 HE1 -0.11 0.01 -0.07 -0.04 10.20 9.99 1uc6A17 TRP 58 HE3 -0.22 -0.16 -0.11 -0.04 7.59 7.05 1uc6A17 TRP 58 HZ2 -0.16 0.00 -0.09 -0.04 7.44 7.15 1uc6A17 TRP 58 HZ3 -0.16 0.13 -0.60 -0.04 7.13 6.46 1uc6A17 TRP 58 HH2 -0.15 0.08 -0.15 -0.04 7.19 6.93 1uc6A17 GLN 59 H 0.25 0.10 0.05 -0.55 8.47 8.32 1uc6A17 GLN 59 HA -0.12 0.07 0.62 -0.75 4.36 4.18 1uc6A17 GLN 59 HB2 -0.03 0.12 -0.28 -0.04 2.15 1.92 1uc6A17 GLN 59 HB3 -0.36 -0.03 0.10 -0.04 2.02 1.69 1uc6A17 GLN 59 HG2 -0.13 -0.01 0.07 -0.04 2.40 2.29 1uc6A17 GLN 59 HG3 -0.00 0.01 0.02 -0.04 2.39 2.38 1uc6A17 GLN 59 HE21 0.20 0.04 -0.01 -0.04 6.97 7.15 1uc6A17 GLN 59 HE22 0.32 -0.04 -0.02 -0.04 7.69 7.91 1uc6A17 HIS 60 H -0.47 0.16 0.09 -0.55 8.41 7.64 1uc6A17 HIS 60 HA -0.13 0.46 0.83 -0.75 4.63 5.04 1uc6A17 HIS 60 HB2 0.17 -0.02 -0.23 -0.04 3.26 3.14 1uc6A17 HIS 60 HB3 -0.04 -0.02 -0.21 -0.04 3.20 2.89 1uc6A17 HIS 60 HD2 0.03 -0.01 -0.10 -0.04 6.97 6.85 1uc6A17 HIS 60 HE1 0.11 0.01 -0.03 -0.04 7.75 7.80 1uc6A17 VAL 61 H 0.11 0.63 0.31 -0.55 8.24 8.73 1uc6A17 VAL 61 HA 0.15 0.14 0.96 -0.75 4.13 4.63 1uc6A17 VAL 61 HB -0.10 0.01 -0.05 -0.04 2.12 1.94 1uc6A17 VAL 61 HG13 0.28 0.02 -0.08 -0.04 0.97 1.15 1uc6A17 VAL 61 HG23 -0.02 0.02 0.12 -0.04 0.95 1.03 1uc6A17 GLU 62 H 0.18 0.18 0.07 -0.55 8.60 8.48 1uc6A17 GLU 62 HA 0.02 0.21 0.67 -0.75 4.29 4.43 1uc6A17 GLU 62 HB2 0.15 -0.00 0.18 -0.04 2.09 2.37 1uc6A17 GLU 62 HB3 0.06 -0.00 -0.02 -0.04 1.99 1.99 1uc6A17 GLU 62 HG2 0.40 0.03 -0.07 -0.04 2.34 2.66 1uc6A17 GLU 62 HG3 0.52 -0.01 -0.16 -0.04 2.34 2.65 1uc6A17 LEU 63 H -0.03 1.03 0.31 -0.55 8.37 9.13 1uc6A17 LEU 63 HA 0.07 0.17 0.85 -0.75 4.35 4.69 1uc6A17 LEU 63 HB2 0.27 0.07 0.23 -0.04 1.64 2.17 1uc6A17 LEU 63 HB3 0.20 -0.09 0.04 -0.04 1.64 1.74 1uc6A17 LEU 63 HG 0.01 -0.04 -0.44 -0.04 1.64 1.13 1uc6A17 LEU 63 HD13 0.14 0.01 -0.07 -0.04 0.93 0.97 1uc6A17 LEU 63 HD23 0.17 -0.02 -0.10 -0.04 0.89 0.90 1uc6A17 SER 64 H 0.02 0.28 -0.04 -0.55 8.46 8.18 1uc6A17 SER 64 HA -0.02 0.01 0.46 -0.75 4.49 4.18 1uc6A17 SER 64 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 1uc6A17 SER 64 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.86 1uc6A17 ASN 65 H 0.13 0.77 0.41 -0.55 8.53 9.29 1uc6A17 ASN 65 HA 0.16 0.07 0.37 -0.75 4.76 4.60 1uc6A17 ASN 65 HB2 0.06 0.16 -0.19 -0.04 2.88 2.88 1uc6A17 ASN 65 HB3 0.06 -0.03 0.24 -0.04 2.79 3.02 1uc6A17 ASN 65 HD21 0.15 -0.00 0.17 -0.04 7.03 7.30 1uc6A17 ASN 65 HD22 0.16 0.28 0.27 -0.04 7.74 8.40 1uc6A17 GLY 66 H 0.20 0.35 -0.14 -0.55 8.43 8.30 1uc6A17 GLY 66 HA2 -0.05 0.14 0.70 -0.51 4.01 4.29 1uc6A17 GLY 66 HA3 0.09 -0.03 0.18 -0.51 4.01 3.74 1uc6A17 THR 67 H -0.41 0.02 0.17 -0.55 8.28 7.51 1uc6A17 THR 67 HA -2.20 0.17 0.66 -0.75 4.39 2.27 1uc6A17 THR 67 HB -0.57 0.10 0.15 -0.04 4.32 3.95 1uc6A17 THR 67 HG23 -0.39 0.08 -0.06 -0.04 1.22 0.80 1uc6A17 ALA 68 H -0.59 -0.08 0.07 -0.55 8.40 7.25 1uc6A17 ALA 68 HA -0.51 0.32 0.99 -0.75 4.34 4.39 1uc6A17 ALA 68 HB3 -0.23 -0.01 0.09 -0.04 1.41 1.22 1uc6A17 HIS 69 H -0.04 0.31 -0.02 -0.55 8.41 8.13 1uc6A17 HIS 69 HA 0.05 0.09 0.81 -0.75 4.63 4.83 1uc6A17 HIS 69 HB2 0.62 -0.04 -0.03 -0.04 3.26 3.77 1uc6A17 HIS 69 HB3 0.40 -0.01 0.10 -0.04 3.20 3.64 1uc6A17 HIS 69 HD2 0.13 -0.02 -0.14 -0.04 6.97 6.90 1uc6A17 HIS 69 HE1 0.12 -0.01 -0.04 -0.04 7.75 7.77 1uc6A17 THR 70 H -0.17 0.23 0.16 -0.55 8.28 7.96 1uc6A17 THR 70 HA -0.09 0.14 0.75 -0.75 4.39 4.44 1uc6A17 THR 70 HB -0.12 -0.04 0.12 -0.04 4.32 4.24 1uc6A17 THR 70 HG23 -0.07 0.01 -0.15 -0.04 1.22 0.97 1uc6A17 ILE 71 H -0.14 0.72 0.39 -0.55 8.25 8.68 1uc6A17 ILE 71 HA -0.25 0.15 1.02 -0.75 4.18 4.35 1uc6A17 ILE 71 HB -0.34 -0.06 0.03 -0.04 1.89 1.47 1uc6A17 ILE 71 HG12 -0.07 0.01 -0.18 -0.04 1.49 1.21 1uc6A17 ILE 71 HG13 -0.11 0.20 0.23 -0.04 1.21 1.48 1uc6A17 ILE 71 HG23 -0.55 -0.01 -0.00 -0.04 0.93 0.33 1uc6A17 ILE 71 HD13 -0.24 -0.01 -0.04 -0.04 0.88 0.55 1uc6A17 THR 72 H -0.12 0.22 0.15 -0.55 8.28 7.98 1uc6A17 THR 72 HA -0.08 0.36 0.73 -0.75 4.39 4.65 1uc6A17 THR 72 HB -0.04 0.02 0.06 -0.04 4.32 4.32 1uc6A17 THR 72 HG23 -0.03 -0.00 -0.11 -0.04 1.22 1.03 1uc6A17 ASP 73 H -0.16 0.01 -0.26 -0.55 8.40 7.44 1uc6A17 ASP 73 HA 0.02 0.16 0.67 -0.75 4.63 4.73 1uc6A17 ASP 73 HB2 -0.01 -0.07 0.07 -0.04 2.71 2.66 1uc6A17 ASP 73 HB3 -0.04 0.04 0.02 -0.04 2.70 2.68 1uc6A17 ALA 74 H -0.17 0.28 -0.55 -0.55 8.40 7.41 1uc6A17 ALA 74 HA -1.10 0.09 0.58 -0.75 4.34 3.16 1uc6A17 ALA 74 HB3 -0.33 0.05 -0.12 -0.04 1.41 0.98 1uc6A17 TYR 75 H 0.16 0.17 0.02 -0.55 8.29 8.08 1uc6A17 TYR 75 HA 0.02 0.11 0.69 -0.75 4.56 4.62 1uc6A17 TYR 75 HB2 0.29 0.02 0.11 -0.04 3.06 3.44 1uc6A17 TYR 75 HB3 0.08 -0.08 -0.00 -0.04 2.98 2.94 1uc6A17 TYR 75 HD2 0.09 -0.01 -0.23 -0.04 7.15 6.96 1uc6A17 TYR 75 HE2 0.06 0.03 -0.05 -0.04 6.85 6.84 1uc6A17 ALA 76 H -0.03 0.22 0.04 -0.55 8.40 8.09 1uc6A17 ALA 76 HA 0.02 0.16 0.09 -0.75 4.34 3.86 1uc6A17 ALA 76 HB3 -0.08 -0.04 -0.11 -0.04 1.41 1.14 1uc6A17 GLY 77 H -0.00 0.03 -0.30 -0.55 8.43 7.62 1uc6A17 GLY 77 HA2 -0.02 0.16 0.60 -0.51 4.01 4.24 1uc6A17 GLY 77 HA3 -0.01 -0.03 0.25 -0.51 4.01 3.70 1uc6A17 LYS 78 H 0.13 0.68 -0.46 -0.55 8.42 8.21 1uc6A17 LYS 78 HA 0.06 0.14 0.87 -0.75 4.32 4.64 1uc6A17 LYS 78 HB2 0.25 -0.09 -0.06 -0.04 1.87 1.92 1uc6A17 LYS 78 HB3 0.08 0.01 -0.03 -0.04 1.79 1.81 1uc6A17 LYS 78 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.30 1uc6A17 LYS 78 HG3 0.04 0.09 0.03 -0.04 1.46 1.58 1uc6A17 LYS 78 HD2 0.16 -0.13 -0.34 -0.04 1.69 1.34 1uc6A17 LYS 78 HD3 0.15 -0.02 -0.11 -0.04 1.68 1.65 1uc6A17 LYS 78 HE2 0.03 0.01 -0.05 -0.04 2.99 2.93 1uc6A17 LYS 78 HE3 0.04 0.14 -0.16 -0.04 2.99 2.96 1uc6A17 GLU 79 H 0.04 0.08 0.13 -0.55 8.60 8.30 1uc6A17 GLU 79 HA 0.14 0.33 0.64 -0.75 4.29 4.65 1uc6A17 GLU 79 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 1uc6A17 GLU 79 HB3 0.09 -0.00 -0.12 -0.04 1.99 1.91 1uc6A17 GLU 79 HG2 0.11 0.06 -0.30 -0.04 2.34 2.17 1uc6A17 GLU 79 HG3 0.07 -0.01 -0.09 -0.04 2.34 2.27 1uc6A17 TYR 80 H 0.23 0.81 0.35 -0.55 8.29 9.12 1uc6A17 TYR 80 HA -0.02 0.16 0.91 -0.75 4.56 4.86 1uc6A17 TYR 80 HB2 0.06 0.07 0.04 -0.04 3.06 3.19 1uc6A17 TYR 80 HB3 0.09 -0.02 -0.13 -0.04 2.98 2.88 1uc6A17 TYR 80 HD2 0.10 0.03 -0.34 -0.04 7.15 6.90 1uc6A17 TYR 80 HE2 0.08 0.06 -0.00 -0.04 6.85 6.94 1uc6A17 ILE 81 H -0.12 0.71 0.16 -0.55 8.25 8.45 1uc6A17 ILE 81 HA 0.21 0.07 0.71 -0.75 4.18 4.42 1uc6A17 ILE 81 HB 0.01 -0.03 -0.04 -0.04 1.89 1.80 1uc6A17 ILE 81 HG12 0.20 -0.05 -0.17 -0.04 1.49 1.44 1uc6A17 ILE 81 HG13 0.22 0.09 -0.49 -0.04 1.21 0.99 1uc6A17 ILE 81 HG23 -0.18 0.10 0.05 -0.04 0.93 0.85 1uc6A17 ILE 81 HD13 0.16 -0.00 -0.15 -0.04 0.88 0.85 1uc6A17 ILE 82 H 0.20 0.69 0.11 -0.55 8.25 8.70 1uc6A17 ILE 82 HA 0.30 0.30 1.09 -0.75 4.18 5.12 1uc6A17 ILE 82 HB 0.15 0.22 0.22 -0.04 1.89 2.43 1uc6A17 ILE 82 HG12 0.33 -0.04 -0.12 -0.04 1.49 1.62 1uc6A17 ILE 82 HG13 0.34 -0.09 -0.32 -0.04 1.21 1.09 1uc6A17 ILE 82 HG23 0.09 -0.02 -0.22 -0.04 0.93 0.74 1uc6A17 ILE 82 HD13 0.18 0.01 -0.06 -0.04 0.88 0.97 1uc6A17 GLN 83 H 0.05 0.75 0.34 -0.55 8.47 9.06 1uc6A17 GLN 83 HA -0.02 0.30 0.95 -0.75 4.36 4.83 1uc6A17 GLN 83 HB2 -0.36 0.01 -0.06 -0.04 2.15 1.70 1uc6A17 GLN 83 HB3 -0.91 -0.09 0.15 -0.04 2.02 1.13 1uc6A17 GLN 83 HG2 -0.58 -0.01 -0.10 -0.04 2.40 1.67 1uc6A17 GLN 83 HG3 -0.31 -0.05 -0.19 -0.04 2.39 1.80 1uc6A17 GLN 83 HE21 0.01 -0.03 -0.20 -0.04 6.97 6.70 1uc6A17 GLN 83 HE22 0.09 0.06 -0.47 -0.04 7.69 7.33 1uc6A17 VAL 84 H 0.01 0.56 0.26 -0.55 8.24 8.52 1uc6A17 VAL 84 HA -0.04 0.27 1.06 -0.75 4.13 4.65 1uc6A17 VAL 84 HB -0.05 -0.10 0.16 -0.04 2.12 2.08 1uc6A17 VAL 84 HG13 -0.41 0.02 -0.08 -0.04 0.97 0.46 1uc6A17 VAL 84 HG23 -0.15 0.05 -0.11 -0.04 0.95 0.69 1uc6A17 ALA 85 H 0.16 0.62 0.36 -0.55 8.40 8.99 1uc6A17 ALA 85 HA -0.02 0.14 0.76 -0.75 4.34 4.47 1uc6A17 ALA 85 HB3 0.12 0.02 -0.10 -0.04 1.41 1.41 1uc6A17 ALA 86 H -0.31 0.30 0.22 -0.55 8.40 8.06 1uc6A17 ALA 86 HA -0.64 0.28 0.80 -0.75 4.34 4.03 1uc6A17 ALA 86 HB3 -1.24 -0.01 -0.16 -0.04 1.41 -0.03 1uc6A17 LYS 87 H -0.56 0.44 0.20 -0.55 8.42 7.95 1uc6A17 LYS 87 HA -0.36 0.09 0.44 -0.75 4.32 3.73 1uc6A17 LYS 87 HB2 -0.29 -0.01 -0.35 -0.04 1.87 1.18 1uc6A17 LYS 87 HB3 -0.59 0.02 -0.30 -0.04 1.79 0.88 1uc6A17 LYS 87 HG2 -0.28 -0.04 -0.20 -0.04 1.46 0.89 1uc6A17 LYS 87 HG3 -0.19 -0.03 -0.46 -0.04 1.46 0.74 1uc6A17 LYS 87 HD2 -0.12 0.19 -0.22 -0.04 1.69 1.51 1uc6A17 LYS 87 HD3 -0.42 -0.08 -0.15 -0.04 1.68 0.98 1uc6A17 LYS 87 HE2 0.11 -0.11 -0.16 -0.04 2.99 2.79 1uc6A17 LYS 87 HE3 0.02 0.24 -0.09 -0.04 2.99 3.12 1uc6A17 ASP 88 H -0.17 0.05 0.13 -0.55 8.40 7.86 1uc6A17 ASP 88 HA -0.08 0.27 0.55 -0.75 4.63 4.62 1uc6A17 ASP 88 HB2 0.03 0.13 -0.07 -0.04 2.71 2.75 1uc6A17 ASP 88 HB3 -0.04 -0.07 0.11 -0.04 2.70 2.66 1uc6A17 ASN 89 H -0.00 0.71 0.35 -0.55 8.53 9.05 1uc6A17 ASN 89 HA 0.00 0.10 0.41 -0.75 4.76 4.51 1uc6A17 ASN 89 HB2 0.01 0.14 0.20 -0.04 2.88 3.18 1uc6A17 ASN 89 HB3 0.04 -0.00 -0.01 -0.04 2.79 2.77 1uc6A17 ASN 89 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 1uc6A17 ASN 89 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 1uc6A17 GLU 90 H 0.04 -0.08 -0.41 -0.55 8.60 7.61 1uc6A17 GLU 90 HA 0.04 0.23 0.81 -0.75 4.29 4.62 1uc6A17 GLU 90 HB2 0.07 -0.15 0.12 -0.04 2.09 2.10 1uc6A17 GLU 90 HB3 0.05 0.06 0.01 -0.04 1.99 2.07 1uc6A17 GLU 90 HG2 0.07 -0.06 -0.09 -0.04 2.34 2.21 1uc6A17 GLU 90 HG3 0.09 0.04 0.03 -0.04 2.34 2.46 1uc6A17 ILE 91 H 0.04 0.00 -0.07 -0.55 8.25 7.66 1uc6A17 ILE 91 HA 0.03 0.28 0.79 -0.75 4.18 4.52 1uc6A17 ILE 91 HB 0.02 -0.03 0.15 -0.04 1.89 1.99 1uc6A17 ILE 91 HG12 0.03 0.04 -0.07 -0.04 1.49 1.45 1uc6A17 ILE 91 HG13 0.03 -0.04 -0.73 -0.04 1.21 0.43 1uc6A17 ILE 91 HG23 0.02 0.02 0.07 -0.04 0.93 0.99 1uc6A17 ILE 91 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.85 1uc6A17 GLY 92 H 0.00 0.33 -0.21 -0.55 8.43 8.01 1uc6A17 GLY 92 HA2 -0.04 -0.05 0.59 -0.51 4.01 4.00 1uc6A17 GLY 92 HA3 -0.08 -0.06 0.42 -0.51 4.01 3.77 1uc6A17 THR 93 H -0.05 -0.03 0.10 -0.55 8.28 7.76 1uc6A17 THR 93 HA 0.03 0.09 0.55 -0.75 4.39 4.31 1uc6A17 THR 93 HB -0.03 0.07 -0.07 -0.04 4.32 4.24 1uc6A17 THR 93 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.18 1uc6A17 TRP 94 H 0.18 0.14 0.13 -0.55 7.97 7.87 1uc6A17 TRP 94 HA -0.16 0.02 0.41 -0.75 4.62 4.13 1uc6A17 TRP 94 HB2 -0.19 -0.04 0.13 -0.04 3.23 3.09 1uc6A17 TRP 94 HB3 -0.29 0.02 -0.09 -0.04 3.23 2.82 1uc6A17 TRP 94 HD1 -0.16 0.04 -0.02 -0.04 7.22 7.05 1uc6A17 TRP 94 HE1 -0.29 -0.01 -0.07 -0.04 10.20 9.79 1uc6A17 TRP 94 HE3 -0.65 0.19 -0.15 -0.04 7.59 6.94 1uc6A17 TRP 94 HZ2 -1.18 -0.02 -0.10 -0.04 7.44 6.10 1uc6A17 TRP 94 HZ3 -1.52 -0.03 -0.09 -0.04 7.13 5.45 1uc6A17 TRP 94 HH2 -0.82 -0.05 -0.11 -0.04 7.19 6.17 1uc6A17 SER 95 H -0.28 0.25 0.29 -0.55 8.46 8.16 1uc6A17 SER 95 HA -0.09 0.09 0.69 -0.75 4.49 4.43 1uc6A17 SER 95 HB2 -0.19 -0.13 0.11 -0.04 3.95 3.69 1uc6A17 SER 95 HB3 -0.13 0.01 0.11 -0.04 3.93 3.88 1uc6A17 ASP 96 H -0.09 0.11 0.12 -0.55 8.40 7.98 1uc6A17 ASP 96 HA -0.33 0.07 0.46 -0.75 4.63 4.07 1uc6A17 ASP 96 HB2 -0.09 0.01 0.09 -0.04 2.71 2.67 1uc6A17 ASP 96 HB3 -0.05 0.08 -0.09 -0.04 2.70 2.60 1uc6A17 TRP 97 H -0.36 0.07 0.05 -0.55 7.97 7.19 1uc6A17 TRP 97 HA -0.04 0.01 0.22 -0.75 4.62 4.05 1uc6A17 TRP 97 HB2 -0.06 -0.01 0.11 -0.04 3.23 3.23 1uc6A17 TRP 97 HB3 -0.09 0.01 -0.05 -0.04 3.23 3.06 1uc6A17 TRP 97 HD1 -0.14 0.00 -0.01 -0.04 7.22 7.03 1uc6A17 TRP 97 HE1 -0.24 -0.01 -0.05 -0.04 10.20 9.86 1uc6A17 TRP 97 HE3 -0.05 -0.00 -0.28 -0.04 7.59 7.21 1uc6A17 TRP 97 HZ2 -0.19 -0.02 -0.09 -0.04 7.44 7.10 1uc6A17 TRP 97 HZ3 0.05 0.11 -0.10 -0.04 7.13 7.15 1uc6A17 TRP 97 HH2 0.07 -0.05 -0.15 -0.04 7.19 7.03 1uc6A17 SER 98 H 0.21 0.26 0.21 -0.55 8.46 8.59 1uc6A17 SER 98 HA 0.07 0.12 0.75 -0.75 4.49 4.68 1uc6A17 SER 98 HB2 0.05 -0.08 0.35 -0.04 3.95 4.22 1uc6A17 SER 98 HB3 0.03 -0.06 0.13 -0.04 3.93 3.98 1uc6A17 VAL 99 H 0.07 0.37 0.30 -0.55 8.24 8.42 1uc6A17 VAL 99 HA 0.06 0.12 0.75 -0.75 4.13 4.30 1uc6A17 VAL 99 HB 0.02 -0.05 0.23 -0.04 2.12 2.28 1uc6A17 VAL 99 HG13 0.04 0.00 -0.14 -0.04 0.97 0.83 1uc6A17 VAL 99 HG23 0.05 0.02 0.02 -0.04 0.95 1.00 1uc6A17 ALA 100 H 0.08 0.23 0.13 -0.55 8.40 8.29 1uc6A17 ALA 100 HA 0.09 0.24 0.68 -0.75 4.34 4.60 1uc6A17 ALA 100 HB3 0.12 -0.00 0.09 -0.04 1.41 1.58 1uc6A17 ALA 101 H 0.08 0.63 0.08 -0.55 8.40 8.64 1uc6A17 ALA 101 HA 0.01 0.08 0.67 -0.75 4.34 4.35 1uc6A17 ALA 101 HB3 0.05 0.00 -0.01 -0.04 1.41 1.41 1uc6A17 HIS 102 H -0.20 0.25 0.25 -0.55 8.41 8.17 1uc6A17 HIS 102 HA 0.10 0.45 1.23 -0.75 4.63 5.65 1uc6A17 HIS 102 HB2 0.05 -0.03 -0.19 -0.04 3.26 3.05 1uc6A17 HIS 102 HB3 0.06 -0.08 -0.07 -0.04 3.20 3.06 1uc6A17 HIS 102 HD2 0.05 0.15 0.07 -0.04 6.97 7.19 1uc6A17 HIS 102 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72 1uc6A17 ALA 103 H 0.18 0.52 0.31 -0.55 8.40 8.86 1uc6A17 ALA 103 HA 0.07 0.16 0.71 -0.75 4.34 4.53 1uc6A17 ALA 103 HB3 0.06 0.02 -0.05 -0.04 1.41 1.40 1uc6A17 THR 104 H 0.08 0.22 0.13 -0.55 8.28 8.17 1uc6A17 THR 104 HA 0.11 0.29 0.92 -0.75 4.39 4.96 1uc6A17 THR 104 HB 0.07 0.07 -0.00 -0.04 4.32 4.41 1uc6A17 THR 104 HG23 0.07 0.04 -0.28 -0.04 1.22 1.02 1uc6A17 PRO 105 HA 0.08 -0.01 0.36 -0.51 4.44 4.36 1uc6A17 PRO 105 HB2 0.06 0.25 -0.01 -0.04 2.28 2.54 1uc6A17 PRO 105 HB3 0.03 -0.00 -0.25 -0.04 2.02 1.76 1uc6A17 PRO 105 HG2 0.03 -0.08 -0.89 -0.04 2.03 1.05 1uc6A17 PRO 105 HG3 -0.03 -0.08 -0.27 -0.04 2.03 1.61 1uc6A17 PRO 105 HD2 0.08 0.32 0.09 -0.04 3.68 4.13 1uc6A17 PRO 105 HD3 0.11 0.13 0.17 -0.04 3.65 4.01 1uc6A17 TRP 106 H 0.23 0.26 0.15 -0.55 7.97 8.06 1uc6A17 TRP 106 HA -0.00 0.08 0.47 -0.75 4.62 4.42 1uc6A17 TRP 106 HB2 -0.01 0.00 -0.28 -0.04 3.23 2.90 1uc6A17 TRP 106 HB3 -0.02 0.00 -0.03 -0.04 3.23 3.15 1uc6A17 TRP 106 HD1 -0.00 0.07 -0.11 -0.04 7.22 7.14 1uc6A17 TRP 106 HE1 -0.00 0.02 -0.07 -0.04 10.20 10.11 1uc6A17 TRP 106 HE3 -0.02 0.04 -0.23 -0.04 7.59 7.34 1uc6A17 TRP 106 HZ2 -0.01 0.04 -0.01 -0.04 7.44 7.42 1uc6A17 TRP 106 HZ3 -0.02 0.11 -0.09 -0.04 7.13 7.09 1uc6A17 TRP 106 HH2 -0.01 0.05 0.00 -0.04 7.19 7.19 1uc6A17 THR 107 H -0.12 0.26 0.13 -0.55 8.28 8.00 1uc6A17 THR 107 HA -0.25 -0.05 0.24 -0.75 4.39 3.58 1uc6A17 THR 107 HB -0.17 -0.07 0.10 -0.04 4.32 4.13 1uc6A17 THR 107 HG23 -0.13 -0.02 -0.15 -0.04 1.22 0.88 1uc6A17 GLU 108 H -0.53 0.19 0.15 -0.55 8.60 7.87 1uc6A17 GLU 108 HA -1.21 0.04 0.62 -0.75 4.29 2.99 1uc6A17 GLU 108 HB2 -1.15 0.04 0.07 -0.04 2.09 1.00 1uc6A17 GLU 108 HB3 -0.40 -0.00 0.18 -0.04 1.99 1.73 1uc6A17 GLU 108 HG2 -0.33 -0.04 -0.10 -0.04 2.34 1.83 1uc6A17 GLU 108 HG3 -0.33 -0.01 0.00 -0.04 2.34 1.97 1uc6A17 GLU 109 H -0.34 0.19 0.07 -0.55 8.60 7.98 1uc6A17 GLU 109 HA -0.14 0.25 0.70 -0.75 4.29 4.34 1uc6A17 GLU 109 HB2 -0.09 -0.00 0.05 -0.04 2.09 2.01 1uc6A17 GLU 109 HB3 -0.09 0.01 0.01 -0.04 1.99 1.88 1uc6A17 GLU 109 HG2 -0.12 -0.00 -0.17 -0.04 2.34 2.00 1uc6A17 GLU 109 HG3 -0.25 0.00 -0.57 -0.04 2.34 1.49