============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 1 0.840 -18.666 4.778 6.291 -99.200 -91.000 PHE 4 1.000 -12.211 3.055 1.908 -99.200 -91.000 TYR 9 0.840 -3.384 7.506 8.026 -99.200 -91.000 TYR 22 0.840 -4.427 7.023 -3.089 -99.200 -91.000 PHE 27 1.000 1.021 -3.781 3.084 -99.200 -91.000 TYR 28 0.840 -2.150 2.730 1.876 -99.200 -91.000 HIS 31 0.900 -4.924 -2.769 14.283 -99.200 -91.000 HIS 45 0.900 10.585 -0.336 -3.920 -99.200 -91.000 TYR 46 0.840 3.357 -1.552 -3.395 -99.200 -91.000 TYR 49 0.840 2.211 -8.262 -7.986 -99.200 -91.000 TRP 55 1.040 14.567 -8.247 -4.507 -99.200 -91.000 TRP6 55 1.020 16.439 -7.220 -3.417 -99.200 -91.000 HIS 69 0.900 11.944 10.567 -1.832 -99.200 -91.000 TRP 71 1.040 3.141 11.048 0.609 -99.200 -91.000 TRP6 71 1.020 4.171 10.143 2.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA20 TYR 1 HA -0.06 -0.08 0.13 -0.75 4.56 3.81 1dqcA20 TYR 1 HB2 -0.07 -0.14 0.06 -0.04 3.06 2.87 1dqcA20 TYR 1 HB3 -0.04 -0.02 0.02 -0.04 2.98 2.90 1dqcA20 TYR 1 HD2 -0.09 -0.13 -0.26 -0.04 7.15 6.63 1dqcA20 TYR 1 HE2 -0.04 -0.06 -0.57 -0.04 6.85 6.14 1dqcA20 LEU 2 H 0.21 0.03 0.03 -0.55 8.37 8.10 1dqcA20 LEU 2 HA -0.16 0.09 0.42 -0.75 4.35 3.95 1dqcA20 LEU 2 HB2 -0.19 0.18 0.21 -0.04 1.64 1.79 1dqcA20 LEU 2 HB3 -0.46 -0.18 0.27 -0.04 1.64 1.22 1dqcA20 LEU 2 HG -0.11 0.02 0.05 -0.04 1.64 1.56 1dqcA20 LEU 2 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1dqcA20 LEU 2 HD23 -0.09 0.01 0.05 -0.04 0.89 0.82 1dqcA20 ALA 3 H -0.52 0.10 0.17 -0.55 8.40 7.60 1dqcA20 ALA 3 HA -0.11 0.16 0.58 -0.75 4.34 4.22 1dqcA20 ALA 3 HB3 -0.10 0.00 0.09 -0.04 1.41 1.36 1dqcA20 PHE 4 H -0.66 0.05 -0.07 -0.55 8.34 7.11 1dqcA20 PHE 4 HA 0.07 0.13 0.59 -0.75 4.62 4.65 1dqcA20 PHE 4 HB2 -0.05 -0.19 0.13 -0.04 3.15 3.00 1dqcA20 PHE 4 HB3 0.02 0.19 -0.09 -0.04 3.06 3.14 1dqcA20 PHE 4 HD2 -0.02 0.01 -0.29 -0.04 7.28 6.94 1dqcA20 PHE 4 HE2 -0.02 -0.06 -0.10 -0.04 7.38 7.15 1dqcA20 PHE 4 HZ -0.00 -0.05 -0.02 -0.04 7.32 7.21 1dqcA20 ARG 5 H -0.02 0.17 0.08 -0.55 8.46 8.13 1dqcA20 ARG 5 HA 0.03 0.11 0.60 -0.75 4.34 4.33 1dqcA20 ARG 5 HB2 -0.41 0.06 -0.38 -0.04 1.90 1.13 1dqcA20 ARG 5 HB3 -0.42 0.04 0.01 -0.04 1.80 1.39 1dqcA20 ARG 5 HG2 -0.17 0.02 0.05 -0.04 1.67 1.54 1dqcA20 ARG 5 HG3 -0.12 -0.02 0.17 -0.04 1.67 1.65 1dqcA20 ARG 5 HD2 -0.02 0.10 0.19 -0.04 3.22 3.45 1dqcA20 ARG 5 HD3 -0.03 -0.02 0.06 -0.04 3.22 3.18 1dqcA20 CYS 6 H -0.03 0.14 0.08 -0.55 8.50 8.15 1dqcA20 CYS 6 HA -0.09 0.19 0.70 -0.75 4.58 4.63 1dqcA20 CYS 6 HB2 -0.07 -0.12 0.04 -0.04 2.97 2.77 1dqcA20 CYS 6 HB3 -0.04 0.03 0.02 -0.04 2.97 2.93 1dqcA20 GLY 7 H -0.14 0.02 -0.24 -0.55 8.43 7.51 1dqcA20 GLY 7 HA2 -0.26 0.08 0.21 -0.51 4.01 3.52 1dqcA20 GLY 7 HA3 -0.41 0.24 0.83 -0.51 4.01 4.15 1dqcA20 ARG 8 H -0.67 0.22 0.11 -0.55 8.46 7.57 1dqcA20 ARG 8 HA -0.56 0.06 0.30 -0.75 4.34 3.38 1dqcA20 ARG 8 HB2 -0.50 0.02 0.11 -0.04 1.90 1.49 1dqcA20 ARG 8 HB3 -0.91 0.01 0.07 -0.04 1.80 0.92 1dqcA20 ARG 8 HG2 -0.21 0.02 -0.06 -0.04 1.67 1.39 1dqcA20 ARG 8 HG3 -0.25 0.04 -0.14 -0.04 1.67 1.28 1dqcA20 ARG 8 HD2 -0.34 -0.04 0.02 -0.04 3.22 2.82 1dqcA20 ARG 8 HD3 -0.41 -0.01 0.02 -0.04 3.22 2.78 1dqcA20 TYR 9 H -0.96 0.03 -0.93 -0.55 8.29 5.88 1dqcA20 TYR 9 HA -0.39 0.33 0.58 -0.75 4.56 4.33 1dqcA20 TYR 9 HB2 -0.19 0.08 -0.09 -0.04 3.06 2.83 1dqcA20 TYR 9 HB3 -0.18 -0.01 -0.00 -0.04 2.98 2.75 1dqcA20 TYR 9 HD2 -0.18 0.14 -0.19 -0.04 7.15 6.89 1dqcA20 TYR 9 HE2 -0.17 0.02 -0.03 -0.04 6.85 6.62 1dqcA20 SER 10 H -0.47 0.47 -0.63 -0.55 8.46 7.28 1dqcA20 SER 10 HA -0.31 0.13 0.76 -0.75 4.49 4.31 1dqcA20 SER 10 HB2 -0.30 0.09 0.01 -0.04 3.95 3.71 1dqcA20 SER 10 HB3 -0.08 -0.11 0.10 -0.04 3.93 3.79 1dqcA20 PRO 11 HA -0.74 0.09 0.40 -0.51 4.44 3.68 1dqcA20 PRO 11 HB2 -0.18 0.05 0.06 -0.04 2.28 2.17 1dqcA20 PRO 11 HB3 -0.45 -0.02 0.05 -0.04 2.02 1.56 1dqcA20 PRO 11 HG2 -0.58 0.02 -0.19 -0.04 2.03 1.24 1dqcA20 PRO 11 HG3 -2.03 0.11 0.00 -0.04 2.03 0.07 1dqcA20 PRO 11 HD2 -0.49 0.11 -0.53 -0.04 3.68 2.73 1dqcA20 PRO 11 HD3 -0.71 0.27 -0.18 -0.04 3.65 2.99 1dqcA20 CYS 12 H -0.47 0.01 -0.86 -0.55 8.50 6.64 1dqcA20 CYS 12 HA -0.02 0.20 0.77 -0.75 4.58 4.77 1dqcA20 CYS 12 HB2 -0.10 0.08 -0.30 -0.04 2.97 2.61 1dqcA20 CYS 12 HB3 -0.06 0.02 -0.21 -0.04 2.97 2.68 1dqcA20 LEU 13 H 0.07 0.02 0.09 -0.55 8.37 8.01 1dqcA20 LEU 13 HA 0.19 0.27 0.78 -0.75 4.35 4.83 1dqcA20 LEU 13 HB2 0.09 -0.02 -0.03 -0.04 1.64 1.64 1dqcA20 LEU 13 HB3 0.12 0.04 0.10 -0.04 1.64 1.85 1dqcA20 LEU 13 HG 0.16 -0.12 -0.41 -0.04 1.64 1.23 1dqcA20 LEU 13 HD13 0.12 0.00 -0.06 -0.04 0.93 0.95 1dqcA20 LEU 13 HD23 0.43 0.04 -0.23 -0.04 0.89 1.09 1dqcA20 ASP 14 H 0.05 -0.11 -0.01 -0.55 8.40 7.79 1dqcA20 ASP 14 HA 0.05 0.27 0.78 -0.75 4.63 4.98 1dqcA20 ASP 14 HB2 0.04 0.02 0.15 -0.04 2.71 2.88 1dqcA20 ASP 14 HB3 0.05 0.09 -0.15 -0.04 2.70 2.65 1dqcA20 ASP 15 H 0.03 0.17 0.05 -0.55 8.40 8.10 1dqcA20 ASP 15 HA 0.02 0.07 0.52 -0.75 4.63 4.49 1dqcA20 ASP 15 HB2 0.00 -0.02 0.00 -0.04 2.71 2.65 1dqcA20 ASP 15 HB3 -0.03 0.09 0.19 -0.04 2.70 2.91 1dqcA20 GLY 16 H 0.04 -0.04 -0.05 -0.55 8.43 7.83 1dqcA20 GLY 16 HA2 0.04 0.27 0.93 -0.51 4.01 4.74 1dqcA20 GLY 16 HA3 0.05 0.04 0.40 -0.51 4.01 3.98 1dqcA20 PRO 17 HA 0.40 0.10 0.71 -0.51 4.44 5.15 1dqcA20 PRO 17 HB2 0.18 0.01 -0.05 -0.04 2.28 2.37 1dqcA20 PRO 17 HB3 0.24 0.05 0.05 -0.04 2.02 2.32 1dqcA20 PRO 17 HG2 0.07 0.02 0.14 -0.04 2.03 2.22 1dqcA20 PRO 17 HG3 0.05 0.10 0.12 -0.04 2.03 2.26 1dqcA20 PRO 17 HD2 0.08 0.07 0.25 -0.04 3.68 4.04 1dqcA20 PRO 17 HD3 0.07 0.13 0.26 -0.04 3.65 4.07 1dqcA20 ASN 18 H 0.31 0.91 0.38 -0.55 8.53 9.57 1dqcA20 ASN 18 HA 0.20 0.09 0.94 -0.75 4.76 5.23 1dqcA20 ASN 18 HB2 0.07 -0.00 -0.09 -0.04 2.88 2.82 1dqcA20 ASN 18 HB3 0.12 0.14 -0.09 -0.04 2.79 2.92 1dqcA20 ASN 18 HD21 0.07 -0.12 0.06 -0.04 7.03 7.00 1dqcA20 ASN 18 HD22 0.06 0.30 0.04 -0.04 7.74 8.10 1dqcA20 VAL 19 H 0.21 0.12 0.14 -0.55 8.24 8.15 1dqcA20 VAL 19 HA 0.28 0.00 0.31 -0.75 4.13 3.96 1dqcA20 VAL 19 HB 0.20 0.00 0.17 -0.04 2.12 2.46 1dqcA20 VAL 19 HG13 0.16 -0.01 -0.03 -0.04 0.97 1.06 1dqcA20 VAL 19 HG23 0.26 -0.02 -0.07 -0.04 0.95 1.08 1dqcA20 ASN 20 H -0.13 0.18 0.14 -0.55 8.53 8.18 1dqcA20 ASN 20 HA 0.31 0.21 0.90 -0.75 4.76 5.43 1dqcA20 ASN 20 HB2 -0.77 -0.04 -0.03 -0.04 2.88 1.99 1dqcA20 ASN 20 HB3 -0.98 -0.08 -0.12 -0.04 2.79 1.57 1dqcA20 ASN 20 HD21 -0.79 -0.22 0.10 -0.04 7.03 6.08 1dqcA20 ASN 20 HD22 -3.31 0.06 -0.06 -0.04 7.74 4.40 1dqcA20 LEU 21 H 0.44 0.24 0.06 -0.55 8.37 8.56 1dqcA20 LEU 21 HA -0.01 0.13 0.78 -0.75 4.35 4.49 1dqcA20 LEU 21 HB2 0.14 0.02 0.07 -0.04 1.64 1.82 1dqcA20 LEU 21 HB3 -0.32 0.02 0.14 -0.04 1.64 1.45 1dqcA20 LEU 21 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 1dqcA20 LEU 21 HD13 0.13 0.06 -0.50 -0.04 0.93 0.58 1dqcA20 LEU 21 HD23 0.10 0.01 -0.04 -0.04 0.89 0.92 1dqcA20 TYR 22 H 0.21 -0.03 -0.36 -0.55 8.29 7.56 1dqcA20 TYR 22 HA 0.11 0.30 0.69 -0.75 4.56 4.90 1dqcA20 TYR 22 HB2 0.18 -0.03 -0.05 -0.04 3.06 3.12 1dqcA20 TYR 22 HB3 0.08 -0.02 0.12 -0.04 2.98 3.12 1dqcA20 TYR 22 HD2 0.11 -0.11 -0.10 -0.04 7.15 7.01 1dqcA20 TYR 22 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 1dqcA20 SER 23 H 0.05 0.13 0.02 -0.55 8.46 8.11 1dqcA20 SER 23 HA 0.19 0.17 0.62 -0.75 4.49 4.73 1dqcA20 SER 23 HB2 0.11 0.02 -0.41 -0.04 3.95 3.63 1dqcA20 SER 23 HB3 -0.17 0.16 -0.06 -0.04 3.93 3.82 1dqcA20 CYS 24 H 0.04 -0.10 0.19 -0.55 8.50 8.09 1dqcA20 CYS 24 HA 0.35 0.17 0.88 -0.75 4.58 5.24 1dqcA20 CYS 24 HB2 0.15 0.15 -0.02 -0.04 2.97 3.21 1dqcA20 CYS 24 HB3 0.09 -0.02 0.03 -0.04 2.97 3.03 1dqcA20 CYS 25 H -0.01 -0.02 0.19 -0.55 8.50 8.11 1dqcA20 CYS 25 HA -0.40 0.12 0.57 -0.75 4.58 4.11 1dqcA20 CYS 25 HB2 -0.08 -0.01 0.12 -0.04 2.97 2.95 1dqcA20 CYS 25 HB3 -0.14 0.03 0.12 -0.04 2.97 2.94 1dqcA20 SER 26 H -0.06 0.00 -0.24 -0.55 8.46 7.62 1dqcA20 SER 26 HA 0.04 0.19 0.69 -0.75 4.49 4.66 1dqcA20 SER 26 HB2 -0.02 -0.17 -0.16 -0.04 3.95 3.56 1dqcA20 SER 26 HB3 -0.05 0.01 -0.06 -0.04 3.93 3.79 1dqcA20 PHE 27 H 0.25 0.28 0.10 -0.55 8.34 8.42 1dqcA20 PHE 27 HA -0.70 0.16 0.78 -0.75 4.62 4.10 1dqcA20 PHE 27 HB2 -0.24 -0.06 -0.01 -0.04 3.15 2.81 1dqcA20 PHE 27 HB3 -0.14 -0.04 -0.20 -0.04 3.06 2.65 1dqcA20 PHE 27 HD2 -0.03 0.07 -0.27 -0.04 7.28 7.01 1dqcA20 PHE 27 HE2 0.00 -0.14 -0.09 -0.04 7.38 7.12 1dqcA20 PHE 27 HZ 0.01 0.01 -0.14 -0.04 7.32 7.15 1dqcA20 TYR 28 H -0.37 0.55 0.08 -0.55 8.29 8.00 1dqcA20 TYR 28 HA -0.51 0.22 0.74 -0.75 4.56 4.26 1dqcA20 TYR 28 HB2 -0.18 0.32 0.04 -0.04 3.06 3.21 1dqcA20 TYR 28 HB3 -0.22 -0.07 -0.21 -0.04 2.98 2.43 1dqcA20 TYR 28 HD2 -0.12 0.22 -0.09 -0.04 7.15 7.11 1dqcA20 TYR 28 HE2 0.01 -0.16 -0.05 -0.04 6.85 6.62 1dqcA20 ASN 29 H -0.40 0.67 0.10 -0.55 8.53 8.35 1dqcA20 ASN 29 HA -0.12 0.00 0.82 -0.75 4.76 4.71 1dqcA20 ASN 29 HB2 -0.04 -0.07 -0.01 -0.04 2.88 2.72 1dqcA20 ASN 29 HB3 -0.15 0.12 0.15 -0.04 2.79 2.87 1dqcA20 ASN 29 HD21 0.02 -0.08 -0.08 -0.04 7.03 6.86 1dqcA20 ASN 29 HD22 0.06 0.03 -0.17 -0.04 7.74 7.62 1dqcA20 CYS 30 H 0.02 0.99 0.34 -0.55 8.50 9.30 1dqcA20 CYS 30 HA -0.02 -0.01 0.32 -0.75 4.58 4.12 1dqcA20 CYS 30 HB2 0.03 -0.26 -0.10 -0.04 2.97 2.59 1dqcA20 CYS 30 HB3 0.01 0.07 -0.22 -0.04 2.97 2.79 1dqcA20 HIS 31 H 0.06 0.05 -0.19 -0.55 8.41 7.79 1dqcA20 HIS 31 HA -0.01 0.08 0.62 -0.75 4.63 4.56 1dqcA20 HIS 31 HB2 -0.03 0.06 -0.30 -0.04 3.26 2.95 1dqcA20 HIS 31 HB3 -0.05 0.25 0.23 -0.04 3.20 3.58 1dqcA20 HIS 31 HD2 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1dqcA20 HIS 31 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 1dqcA20 LYS 32 H 0.09 0.16 0.03 -0.55 8.42 8.16 1dqcA20 LYS 32 HA 0.06 0.01 0.36 -0.75 4.32 4.00 1dqcA20 LYS 32 HB2 0.13 -0.02 -0.02 -0.04 1.87 1.92 1dqcA20 LYS 32 HB3 0.19 0.20 -0.28 -0.04 1.79 1.85 1dqcA20 LYS 32 HG2 0.01 0.05 0.04 -0.04 1.46 1.52 1dqcA20 LYS 32 HG3 0.04 -0.02 -0.05 -0.04 1.46 1.38 1dqcA20 LYS 32 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 1dqcA20 LYS 32 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1dqcA20 LYS 32 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1dqcA20 LYS 32 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1dqcA20 CYS 33 H 0.04 0.14 0.01 -0.55 8.50 8.13 1dqcA20 CYS 33 HA 0.00 -0.02 0.28 -0.75 4.58 4.08 1dqcA20 CYS 33 HB2 0.01 -0.04 -0.12 -0.04 2.97 2.78 1dqcA20 CYS 33 HB3 -0.01 0.17 -0.04 -0.04 2.97 3.04 1dqcA20 LEU 34 H 0.01 -0.19 -1.30 -0.55 8.37 6.34 1dqcA20 LEU 34 HA -0.04 0.10 0.83 -0.75 4.35 4.49 1dqcA20 LEU 34 HB2 -0.10 0.44 0.10 -0.04 1.64 2.04 1dqcA20 LEU 34 HB3 -0.16 -0.12 0.27 -0.04 1.64 1.59 1dqcA20 LEU 34 HG -0.12 -0.04 0.06 -0.04 1.64 1.50 1dqcA20 LEU 34 HD13 -0.11 -0.00 0.00 -0.04 0.93 0.77 1dqcA20 LEU 34 HD23 -0.26 -0.04 0.00 -0.04 0.89 0.55 1dqcA20 ALA 35 H -0.03 0.52 0.07 -0.55 8.40 8.42 1dqcA20 ALA 35 HA -0.07 0.47 0.75 -0.75 4.34 4.74 1dqcA20 ALA 35 HB3 -0.19 -0.09 -0.13 -0.04 1.41 0.95 1dqcA20 ARG 36 H -0.09 0.41 0.13 -0.55 8.46 8.36 1dqcA20 ARG 36 HA -0.23 0.04 0.52 -0.75 4.34 3.91 1dqcA20 ARG 36 HB2 -0.08 -0.00 0.05 -0.04 1.90 1.83 1dqcA20 ARG 36 HB3 -0.12 0.02 -0.03 -0.04 1.80 1.62 1dqcA20 ARG 36 HG2 -0.24 -0.03 -0.19 -0.04 1.67 1.17 1dqcA20 ARG 36 HG3 -0.12 0.12 -0.04 -0.04 1.67 1.59 1dqcA20 ARG 36 HD2 -0.17 -0.02 -0.03 -0.04 3.22 2.97 1dqcA20 ARG 36 HD3 -0.17 0.00 -0.04 -0.04 3.22 2.98 1dqcA20 LEU 37 H -0.10 0.09 0.13 -0.55 8.37 7.94 1dqcA20 LEU 37 HA -0.19 0.43 0.68 -0.75 4.35 4.52 1dqcA20 LEU 37 HB2 -0.02 -0.07 0.14 -0.04 1.64 1.64 1dqcA20 LEU 37 HB3 -0.06 -0.01 -0.05 -0.04 1.64 1.49 1dqcA20 LEU 37 HG 0.23 0.05 -0.12 -0.04 1.64 1.76 1dqcA20 LEU 37 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 1dqcA20 LEU 37 HD23 -0.18 -0.00 -0.16 -0.04 0.89 0.51 1dqcA20 GLU 38 H -0.20 0.22 0.14 -0.55 8.60 8.21 1dqcA20 GLU 38 HA 0.02 0.14 0.75 -0.75 4.29 4.44 1dqcA20 GLU 38 HB2 0.48 -0.04 -0.05 -0.04 2.09 2.43 1dqcA20 GLU 38 HB3 0.15 0.01 0.04 -0.04 1.99 2.15 1dqcA20 GLU 38 HG2 -0.09 0.04 -0.43 -0.04 2.34 1.82 1dqcA20 GLU 38 HG3 -0.28 -0.05 -0.09 -0.04 2.34 1.88 1dqcA20 ASN 39 H 0.04 0.08 0.10 -0.55 8.53 8.20 1dqcA20 ASN 39 HA 0.01 0.32 0.84 -0.75 4.76 5.17 1dqcA20 ASN 39 HB2 -0.03 -0.01 0.18 -0.04 2.88 2.98 1dqcA20 ASN 39 HB3 -0.00 -0.01 -0.00 -0.04 2.79 2.74 1dqcA20 ASN 39 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 1dqcA20 ASN 39 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.64 1dqcA20 CYS 40 H -0.06 0.18 0.17 -0.55 8.50 8.24 1dqcA20 CYS 40 HA -0.07 0.20 0.81 -0.75 4.58 4.77 1dqcA20 CYS 40 HB2 -0.13 -0.06 -0.07 -0.04 2.97 2.67 1dqcA20 CYS 40 HB3 -0.15 0.01 -0.13 -0.04 2.97 2.66 1dqcA20 PRO 41 HA -0.06 0.03 0.46 -0.51 4.44 4.36 1dqcA20 PRO 41 HB2 -0.09 0.04 -0.02 -0.04 2.28 2.17 1dqcA20 PRO 41 HB3 -0.06 0.04 0.07 -0.04 2.02 2.02 1dqcA20 PRO 41 HG2 -0.16 0.05 0.07 -0.04 2.03 1.94 1dqcA20 PRO 41 HG3 -0.09 0.06 0.07 -0.04 2.03 2.02 1dqcA20 PRO 41 HD2 -0.15 0.10 0.11 -0.04 3.68 3.69 1dqcA20 PRO 41 HD3 -0.09 0.18 0.15 -0.04 3.65 3.85 1dqcA20 LYS 42 H -0.06 0.12 0.17 -0.55 8.42 8.10 1dqcA20 LYS 42 HA -0.04 -0.00 0.33 -0.75 4.32 3.85 1dqcA20 LYS 42 HB2 -0.12 0.04 -0.74 -0.04 1.87 1.01 1dqcA20 LYS 42 HB3 -0.13 0.03 0.23 -0.04 1.79 1.88 1dqcA20 LYS 42 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 1dqcA20 LYS 42 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1dqcA20 LYS 42 HD2 -0.03 -0.01 -0.14 -0.04 1.69 1.47 1dqcA20 LYS 42 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1dqcA20 LYS 42 HE2 -0.02 0.03 0.09 -0.04 2.99 3.04 1dqcA20 LYS 42 HE3 -0.03 -0.11 0.08 -0.04 2.99 2.89 1dqcA20 GLY 43 H -0.05 0.06 0.01 -0.55 8.43 7.90 1dqcA20 GLY 43 HA2 -0.05 0.02 0.31 -0.51 4.01 3.78 1dqcA20 GLY 43 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.80 1dqcA20 LEU 44 H -0.14 0.00 -0.47 -0.55 8.37 7.22 1dqcA20 LEU 44 HA -0.22 0.13 0.70 -0.75 4.35 4.21 1dqcA20 LEU 44 HB2 -0.24 -0.11 -0.30 -0.04 1.64 0.96 1dqcA20 LEU 44 HB3 -0.28 0.01 -0.16 -0.04 1.64 1.18 1dqcA20 LEU 44 HG -0.64 0.25 -0.23 -0.04 1.64 0.98 1dqcA20 LEU 44 HD13 -0.47 -0.06 -0.06 -0.04 0.93 0.30 1dqcA20 LEU 44 HD23 -1.35 -0.05 -0.19 -0.04 0.89 -0.74 1dqcA20 HIS 45 H -0.01 0.36 0.06 -0.55 8.41 8.28 1dqcA20 HIS 45 HA 0.02 0.21 0.79 -0.75 4.63 4.90 1dqcA20 HIS 45 HB2 -0.05 0.09 -0.04 -0.04 3.26 3.22 1dqcA20 HIS 45 HB3 -0.09 0.08 0.06 -0.04 3.20 3.21 1dqcA20 HIS 45 HD2 0.08 0.14 0.00 -0.04 6.97 7.15 1dqcA20 HIS 45 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.69 1dqcA20 TYR 46 H 0.28 0.26 0.07 -0.55 8.29 8.35 1dqcA20 TYR 46 HA -0.16 0.11 0.68 -0.75 4.56 4.43 1dqcA20 TYR 46 HB2 -0.12 -0.05 -0.11 -0.04 3.06 2.74 1dqcA20 TYR 46 HB3 -0.01 -0.00 -0.28 -0.04 2.98 2.64 1dqcA20 TYR 46 HD2 -0.01 0.08 -0.19 -0.04 7.15 7.00 1dqcA20 TYR 46 HE2 0.06 -0.12 0.09 -0.04 6.85 6.85 1dqcA20 ASN 47 H -0.17 0.46 0.27 -0.55 8.53 8.54 1dqcA20 ASN 47 HA -0.63 0.35 0.95 -0.75 4.76 4.68 1dqcA20 ASN 47 HB2 -0.29 0.23 -0.28 -0.04 2.88 2.50 1dqcA20 ASN 47 HB3 -0.47 -0.34 -0.02 -0.04 2.79 1.91 1dqcA20 ASN 47 HD21 -1.94 -0.23 0.11 -0.04 7.03 4.93 1dqcA20 ASN 47 HD22 -0.19 0.17 0.05 -0.04 7.74 7.73 1dqcA20 ALA 48 H -0.43 0.37 0.18 -0.55 8.40 7.97 1dqcA20 ALA 48 HA 0.05 0.12 0.65 -0.75 4.34 4.40 1dqcA20 ALA 48 HB3 0.23 0.02 0.11 -0.04 1.41 1.73 1dqcA20 TYR 49 H -1.08 0.04 -0.09 -0.55 8.29 6.62 1dqcA20 TYR 49 HA 0.02 0.26 0.87 -0.75 4.56 4.95 1dqcA20 TYR 49 HB2 0.00 0.05 -0.03 -0.04 3.06 3.04 1dqcA20 TYR 49 HB3 0.01 0.04 0.04 -0.04 2.98 3.03 1dqcA20 TYR 49 HD2 0.00 0.01 -0.09 -0.04 7.15 7.03 1dqcA20 TYR 49 HE2 -0.03 0.07 -0.00 -0.04 6.85 6.84 1dqcA20 LEU 50 H -0.37 -0.05 -0.13 -0.55 8.37 7.27 1dqcA20 LEU 50 HA -0.01 0.23 0.69 -0.75 4.35 4.51 1dqcA20 LEU 50 HB2 -0.17 -0.02 -0.11 -0.04 1.64 1.30 1dqcA20 LEU 50 HB3 -0.05 0.05 0.03 -0.04 1.64 1.63 1dqcA20 LEU 50 HG 0.03 0.04 -0.08 -0.04 1.64 1.60 1dqcA20 LEU 50 HD13 0.19 -0.00 -0.37 -0.04 0.93 0.72 1dqcA20 LEU 50 HD23 -0.30 -0.04 -0.05 -0.04 0.89 0.46 1dqcA20 LYS 51 H -0.12 -0.01 -0.48 -0.55 8.42 7.25 1dqcA20 LYS 51 HA -0.12 0.03 0.25 -0.75 4.32 3.73 1dqcA20 LYS 51 HB2 -0.04 0.19 -0.01 -0.04 1.87 1.97 1dqcA20 LYS 51 HB3 -0.03 -0.04 0.13 -0.04 1.79 1.81 1dqcA20 LYS 51 HG2 -0.00 -0.01 -0.30 -0.04 1.46 1.10 1dqcA20 LYS 51 HG3 -0.00 0.05 -0.43 -0.04 1.46 1.03 1dqcA20 LYS 51 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 1dqcA20 LYS 51 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1dqcA20 LYS 51 HE2 0.05 -0.00 -0.00 -0.04 2.99 2.99 1dqcA20 LYS 51 HE3 0.06 0.00 -0.00 -0.04 2.99 3.01 1dqcA20 VAL 52 H -0.24 0.16 -0.12 -0.55 8.24 7.49 1dqcA20 VAL 52 HA -0.24 0.12 0.54 -0.75 4.13 3.80 1dqcA20 VAL 52 HB -0.13 -0.07 0.12 -0.04 2.12 2.00 1dqcA20 VAL 52 HG13 -0.09 0.08 -0.18 -0.04 0.97 0.74 1dqcA20 VAL 52 HG23 -0.13 0.02 -0.34 -0.04 0.95 0.46 1dqcA20 CYS 53 H -0.16 0.15 0.15 -0.55 8.50 8.09 1dqcA20 CYS 53 HA -0.15 0.09 1.01 -0.75 4.58 4.77 1dqcA20 CYS 53 HB2 -0.14 -0.08 0.11 -0.04 2.97 2.81 1dqcA20 CYS 53 HB3 -0.15 -0.01 -0.06 -0.04 2.97 2.70 1dqcA20 ASP 54 H -0.13 0.99 0.17 -0.55 8.40 8.88 1dqcA20 ASP 54 HA -0.28 0.07 0.51 -0.75 4.63 4.18 1dqcA20 ASP 54 HB2 -0.11 0.00 -0.70 -0.04 2.71 1.86 1dqcA20 ASP 54 HB3 -0.04 0.04 -0.22 -0.04 2.70 2.44 1dqcA20 TRP 55 H -0.14 0.13 0.14 -0.55 7.97 7.55 1dqcA20 TRP 55 HA 0.03 0.17 0.47 -0.75 4.62 4.54 1dqcA20 TRP 55 HB2 -0.02 -0.06 0.11 -0.04 3.23 3.22 1dqcA20 TRP 55 HB3 -0.02 0.02 0.14 -0.04 3.23 3.33 1dqcA20 TRP 55 HD1 -0.01 -0.02 0.09 -0.04 7.22 7.24 1dqcA20 TRP 55 HE1 -0.00 0.02 0.03 -0.04 10.20 10.21 1dqcA20 TRP 55 HE3 0.01 -0.01 0.10 -0.04 7.59 7.65 1dqcA20 TRP 55 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.41 1dqcA20 TRP 55 HZ3 0.02 0.03 0.04 -0.04 7.13 7.18 1dqcA20 TRP 55 HH2 0.01 -0.00 0.02 -0.04 7.19 7.17 1dqcA20 PRO 56 HA -0.29 0.14 0.43 -0.51 4.44 4.21 1dqcA20 PRO 56 HB2 -0.44 0.02 0.06 -0.04 2.28 1.88 1dqcA20 PRO 56 HB3 -2.33 0.10 0.11 -0.04 2.02 -0.14 1dqcA20 PRO 56 HG2 -0.04 0.02 0.02 -0.04 2.03 1.99 1dqcA20 PRO 56 HG3 -0.09 0.11 0.07 -0.04 2.03 2.09 1dqcA20 PRO 56 HD2 0.38 0.08 0.26 -0.04 3.68 4.35 1dqcA20 PRO 56 HD3 0.25 0.23 0.25 -0.04 3.65 4.34 1dqcA20 SER 57 H 0.12 0.04 -0.63 -0.55 8.46 7.45 1dqcA20 SER 57 HA -0.01 0.12 0.46 -0.75 4.49 4.31 1dqcA20 SER 57 HB2 0.05 -0.01 -0.03 -0.04 3.95 3.92 1dqcA20 SER 57 HB3 -0.01 0.04 0.06 -0.04 3.93 3.97 1dqcA20 LYS 58 H 0.06 0.22 -0.29 -0.55 8.42 7.85 1dqcA20 LYS 58 HA 0.04 0.16 0.63 -0.75 4.32 4.39 1dqcA20 LYS 58 HB2 0.08 0.00 0.09 -0.04 1.87 2.00 1dqcA20 LYS 58 HB3 0.04 0.07 -0.25 -0.04 1.79 1.62 1dqcA20 LYS 58 HG2 0.13 -0.12 -0.14 -0.04 1.46 1.28 1dqcA20 LYS 58 HG3 0.11 0.08 -0.28 -0.04 1.46 1.33 1dqcA20 LYS 58 HD2 0.10 0.02 -0.07 -0.04 1.69 1.69 1dqcA20 LYS 58 HD3 0.06 0.02 -0.08 -0.04 1.68 1.65 1dqcA20 LYS 58 HE2 0.08 0.02 -0.04 -0.04 2.99 3.01 1dqcA20 LYS 58 HE3 0.23 -0.07 -0.04 -0.04 2.99 3.07 1dqcA20 ALA 59 H -0.00 0.09 -0.02 -0.55 8.40 7.91 1dqcA20 ALA 59 HA -0.08 0.00 0.54 -0.75 4.34 4.05 1dqcA20 ALA 59 HB3 -0.17 0.10 -0.08 -0.04 1.41 1.23 1dqcA20 GLY 60 H 0.01 -0.03 -0.47 -0.55 8.43 7.40 1dqcA20 GLY 60 HA2 0.03 -0.06 0.31 -0.51 4.01 3.78 1dqcA20 GLY 60 HA3 0.10 0.06 0.34 -0.51 4.01 4.00 1dqcA20 CYS 61 H 0.04 0.10 0.04 -0.55 8.50 8.13 1dqcA20 CYS 61 HA 0.26 0.32 0.82 -0.75 4.58 5.23 1dqcA20 CYS 61 HB2 0.05 -0.05 -0.05 -0.04 2.97 2.89 1dqcA20 CYS 61 HB3 0.12 -0.05 0.20 -0.04 2.97 3.19 1dqcA20 THR 62 H 0.10 0.16 -0.11 -0.55 8.28 7.88 1dqcA20 THR 62 HA 0.06 0.11 0.60 -0.75 4.39 4.40 1dqcA20 THR 62 HB 0.05 0.06 0.22 -0.04 4.32 4.61 1dqcA20 THR 62 HG23 0.03 0.00 0.05 -0.04 1.22 1.27 1dqcA20 SER 63 H 0.10 0.44 -0.59 -0.55 8.46 7.87 1dqcA20 SER 63 HA -0.00 0.19 0.76 -0.75 4.49 4.69 1dqcA20 SER 63 HB2 0.00 -0.34 -0.03 -0.04 3.95 3.54 1dqcA20 SER 63 HB3 0.07 0.18 0.27 -0.04 3.93 4.41 1dqcA20 VAL 64 H -0.00 0.18 -0.46 -0.55 8.24 7.41 1dqcA20 VAL 64 HA 0.00 -0.04 0.24 -0.75 4.13 3.58 1dqcA20 VAL 64 HB -0.19 0.36 -0.15 -0.04 2.12 2.11 1dqcA20 VAL 64 HG13 -0.00 -0.03 0.13 -0.04 0.97 1.03 1dqcA20 VAL 64 HG23 -0.09 -0.02 -0.07 -0.04 0.95 0.73 1dqcA20 ASN 65 H 0.04 -0.05 -1.06 -0.55 8.53 6.91 1dqcA20 ASN 65 HA 0.08 0.02 0.48 -0.75 4.76 4.59 1dqcA20 ASN 65 HB2 0.12 0.14 -0.78 -0.04 2.88 2.33 1dqcA20 ASN 65 HB3 0.15 -0.21 -0.50 -0.04 2.79 2.18 1dqcA20 ASN 65 HD21 0.06 -0.05 -0.06 -0.04 7.03 6.94 1dqcA20 ASN 65 HD22 0.16 -0.03 0.07 -0.04 7.74 7.90 1dqcA20 LYS 66 H 0.04 0.12 -0.02 -0.55 8.42 8.00 1dqcA20 LYS 66 HA 0.07 0.18 0.51 -0.75 4.32 4.33 1dqcA20 LYS 66 HB2 0.03 -0.04 0.06 -0.04 1.87 1.88 1dqcA20 LYS 66 HB3 0.04 0.02 0.03 -0.04 1.79 1.84 1dqcA20 LYS 66 HG2 0.04 -0.00 -0.01 -0.04 1.46 1.45 1dqcA20 LYS 66 HG3 0.06 0.24 0.02 -0.04 1.46 1.74 1dqcA20 LYS 66 HD2 0.05 -0.20 -0.23 -0.04 1.69 1.27 1dqcA20 LYS 66 HD3 0.04 0.02 -0.03 -0.04 1.68 1.66 1dqcA20 LYS 66 HE2 0.03 0.04 -0.03 -0.04 2.99 3.00 1dqcA20 LYS 66 HE3 0.04 -0.13 -0.05 -0.04 2.99 2.81 1dqcA20 GLU 67 H -0.01 0.02 -0.11 -0.55 8.60 7.95 1dqcA20 GLU 67 HA -0.10 0.13 0.65 -0.75 4.29 4.22 1dqcA20 GLU 67 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 1dqcA20 GLU 67 HB3 -0.07 -0.12 0.01 -0.04 1.99 1.77 1dqcA20 GLU 67 HG2 0.10 0.05 0.02 -0.04 2.34 2.47 1dqcA20 GLU 67 HG3 0.04 0.00 -0.05 -0.04 2.34 2.28 1dqcA20 CYS 68 H -0.68 0.18 0.09 -0.55 8.50 7.54 1dqcA20 CYS 68 HA -0.47 0.23 0.74 -0.75 4.58 4.32 1dqcA20 CYS 68 HB2 -0.46 0.02 0.17 -0.04 2.97 2.66 1dqcA20 CYS 68 HB3 -0.27 0.03 0.19 -0.04 2.97 2.88 1dqcA20 HIS 69 H -0.55 0.06 -0.47 -0.55 8.41 6.90 1dqcA20 HIS 69 HA -0.32 0.23 0.91 -0.75 4.63 4.69 1dqcA20 HIS 69 HB2 -0.16 -0.17 0.13 -0.04 3.26 3.02 1dqcA20 HIS 69 HB3 -0.14 0.04 0.02 -0.04 3.20 3.09 1dqcA20 HIS 69 HD2 -0.12 0.13 -0.10 -0.04 6.97 6.84 1dqcA20 HIS 69 HE1 -0.04 0.04 -0.00 -0.04 7.75 7.71 1dqcA20 LEU 70 H -0.11 -0.04 0.08 -0.55 8.37 7.76 1dqcA20 LEU 70 HA -0.05 0.16 0.50 -0.75 4.35 4.20 1dqcA20 LEU 70 HB2 0.02 -0.01 0.14 -0.04 1.64 1.74 1dqcA20 LEU 70 HB3 -0.01 0.00 0.11 -0.04 1.64 1.70 1dqcA20 LEU 70 HG 0.01 0.04 0.01 -0.04 1.64 1.66 1dqcA20 LEU 70 HD13 -0.12 0.00 -0.01 -0.04 0.93 0.76 1dqcA20 LEU 70 HD23 0.07 0.01 -0.21 -0.04 0.89 0.72 1dqcA20 TRP 71 H 0.15 0.10 0.04 -0.55 7.97 7.72 1dqcA20 TRP 71 HA 0.04 0.11 0.49 -0.75 4.62 4.51 1dqcA20 TRP 71 HB2 0.03 -0.02 -0.25 -0.04 3.23 2.95 1dqcA20 TRP 71 HB3 0.03 -0.01 0.19 -0.04 3.23 3.39 1dqcA20 TRP 71 HD1 0.05 -0.11 0.14 -0.04 7.22 7.26 1dqcA20 TRP 71 HE1 0.04 0.12 0.11 -0.04 10.20 10.44 1dqcA20 TRP 71 HE3 0.03 -0.05 -0.09 -0.04 7.59 7.45 1dqcA20 TRP 71 HZ2 -0.01 -0.06 -0.02 -0.04 7.44 7.32 1dqcA20 TRP 71 HZ3 0.02 -0.03 -0.04 -0.04 7.13 7.04 1dqcA20 TRP 71 HH2 -0.00 -0.03 -0.04 -0.04 7.19 7.08 1dqcA20 LYS 72 H 0.17 0.10 0.11 -0.55 8.42 8.25 1dqcA20 LYS 72 HA 0.11 0.19 0.72 -0.75 4.32 4.59 1dqcA20 LYS 72 HB2 0.09 -0.10 0.12 -0.04 1.87 1.93 1dqcA20 LYS 72 HB3 0.08 0.09 -0.01 -0.04 1.79 1.91 1dqcA20 LYS 72 HG2 0.06 0.04 0.14 -0.04 1.46 1.66 1dqcA20 LYS 72 HG3 0.06 -0.01 0.04 -0.04 1.46 1.51 1dqcA20 LYS 72 HD2 0.05 0.04 -0.00 -0.04 1.69 1.73 1dqcA20 LYS 72 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 1dqcA20 LYS 72 HE2 0.05 -0.07 0.02 -0.04 2.99 2.96 1dqcA20 LYS 72 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 1dqcA20 THR 73 H 0.17 -0.03 -0.09 -0.55 8.28 7.78 1dqcA20 THR 73 HA 0.13 0.08 0.19 -0.75 4.39 4.04 1dqcA20 THR 73 HB 0.12 0.01 0.03 -0.04 4.32 4.45 1dqcA20 THR 73 HG23 0.16 0.02 -0.19 -0.04 1.22 1.16