============================================================================= 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 -21.227 3.101 1.491 -99.200 -91.000 PHE 4 1.000 -12.581 4.877 1.016 -99.200 -91.000 TYR 9 0.840 -2.912 6.750 8.277 -99.200 -91.000 TYR 22 0.840 -3.418 7.522 -3.930 -99.200 -91.000 PHE 27 1.000 1.151 -4.409 2.966 -99.200 -91.000 TYR 28 0.840 -2.159 2.338 1.995 -99.200 -91.000 HIS 31 0.900 -6.498 -4.844 13.829 -99.200 -91.000 HIS 45 0.900 6.921 -0.925 -4.951 -99.200 -91.000 TYR 46 0.840 3.339 -1.023 -2.814 -99.200 -91.000 TYR 49 0.840 1.069 -13.233 -6.147 -99.200 -91.000 TRP 55 1.040 14.065 -8.849 -5.163 -99.200 -91.000 TRP6 55 1.020 16.009 -7.633 -4.465 -99.200 -91.000 HIS 69 0.900 11.813 11.196 -1.047 -99.200 -91.000 TRP 71 1.040 5.758 11.370 5.367 -99.200 -91.000 TRP6 71 1.020 3.574 10.664 4.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA4 TYR 1 HA -0.05 -0.03 0.17 -0.75 4.56 3.91 1dqcA4 TYR 1 HB2 -0.04 0.03 -0.01 -0.04 3.06 3.00 1dqcA4 TYR 1 HB3 -0.04 -0.04 0.03 -0.04 2.98 2.89 1dqcA4 TYR 1 HD2 -0.05 0.12 -0.28 -0.04 7.15 6.90 1dqcA4 TYR 1 HE2 -0.06 -0.00 -0.14 -0.04 6.85 6.60 1dqcA4 LEU 2 H -1.09 0.14 0.02 -0.55 8.37 6.89 1dqcA4 LEU 2 HA -0.66 -0.11 0.38 -0.75 4.35 3.21 1dqcA4 LEU 2 HB2 -0.24 -0.07 -0.43 -0.04 1.64 0.86 1dqcA4 LEU 2 HB3 -0.19 0.19 0.23 -0.04 1.64 1.83 1dqcA4 LEU 2 HG -0.19 -0.04 -0.05 -0.04 1.64 1.32 1dqcA4 LEU 2 HD13 -0.40 -0.03 -0.36 -0.04 0.93 0.09 1dqcA4 LEU 2 HD23 -0.35 -0.02 0.04 -0.04 0.89 0.51 1dqcA4 ALA 3 H -0.66 0.03 0.10 -0.55 8.40 7.32 1dqcA4 ALA 3 HA 0.17 0.16 0.59 -0.75 4.34 4.51 1dqcA4 ALA 3 HB3 0.07 -0.01 0.13 -0.04 1.41 1.56 1dqcA4 PHE 4 H -0.92 0.04 0.16 -0.55 8.34 7.06 1dqcA4 PHE 4 HA -0.02 0.07 0.74 -0.75 4.62 4.66 1dqcA4 PHE 4 HB2 -0.06 -0.05 0.20 -0.04 3.15 3.19 1dqcA4 PHE 4 HB3 -0.02 0.20 0.18 -0.04 3.06 3.37 1dqcA4 PHE 4 HD2 -0.05 0.00 -0.13 -0.04 7.28 7.06 1dqcA4 PHE 4 HE2 -0.05 -0.02 -0.00 -0.04 7.38 7.27 1dqcA4 PHE 4 HZ -0.05 -0.01 0.01 -0.04 7.32 7.23 1dqcA4 ARG 5 H 0.10 0.06 0.19 -0.55 8.46 8.25 1dqcA4 ARG 5 HA 0.06 0.14 0.63 -0.75 4.34 4.42 1dqcA4 ARG 5 HB2 -0.03 -0.02 0.11 -0.04 1.90 1.93 1dqcA4 ARG 5 HB3 -0.07 0.13 -0.38 -0.04 1.80 1.44 1dqcA4 ARG 5 HG2 -0.02 0.13 -0.12 -0.04 1.67 1.62 1dqcA4 ARG 5 HG3 0.01 -0.07 -0.11 -0.04 1.67 1.47 1dqcA4 ARG 5 HD2 0.00 -0.02 -0.15 -0.04 3.22 3.00 1dqcA4 ARG 5 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1dqcA4 CYS 6 H 0.07 0.03 0.09 -0.55 8.50 8.14 1dqcA4 CYS 6 HA 0.02 0.18 0.59 -0.75 4.58 4.61 1dqcA4 CYS 6 HB2 0.05 0.02 -0.20 -0.04 2.97 2.80 1dqcA4 CYS 6 HB3 0.08 0.16 0.20 -0.04 2.97 3.37 1dqcA4 GLY 7 H -0.02 0.06 -0.80 -0.55 8.43 7.12 1dqcA4 GLY 7 HA2 -0.15 0.08 0.19 -0.51 4.01 3.63 1dqcA4 GLY 7 HA3 -0.28 0.13 0.51 -0.51 4.01 3.86 1dqcA4 ARG 8 H -0.48 0.20 0.11 -0.55 8.46 7.73 1dqcA4 ARG 8 HA -0.36 0.04 0.29 -0.75 4.34 3.55 1dqcA4 ARG 8 HB2 -0.19 0.01 0.11 -0.04 1.90 1.78 1dqcA4 ARG 8 HB3 -0.55 0.02 0.08 -0.04 1.80 1.31 1dqcA4 ARG 8 HG2 0.13 0.05 -0.23 -0.04 1.67 1.58 1dqcA4 ARG 8 HG3 0.09 -0.05 0.04 -0.04 1.67 1.71 1dqcA4 ARG 8 HD2 0.25 0.00 -0.02 -0.04 3.22 3.42 1dqcA4 ARG 8 HD3 0.49 0.02 -0.08 -0.04 3.22 3.61 1dqcA4 TYR 9 H -0.70 0.12 -0.87 -0.55 8.29 6.29 1dqcA4 TYR 9 HA -0.14 0.24 0.50 -0.75 4.56 4.40 1dqcA4 TYR 9 HB2 -0.05 0.19 0.04 -0.04 3.06 3.20 1dqcA4 TYR 9 HB3 -0.04 -0.14 0.11 -0.04 2.98 2.87 1dqcA4 TYR 9 HD2 -0.00 0.13 -0.10 -0.04 7.15 7.14 1dqcA4 TYR 9 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.78 1dqcA4 SER 10 H -0.28 0.31 -0.91 -0.55 8.46 7.03 1dqcA4 SER 10 HA -0.04 0.04 0.63 -0.75 4.49 4.37 1dqcA4 SER 10 HB2 0.01 -0.03 -0.37 -0.04 3.95 3.51 1dqcA4 SER 10 HB3 0.03 0.10 -0.00 -0.04 3.93 4.01 1dqcA4 PRO 11 HA -0.52 0.11 0.43 -0.51 4.44 3.95 1dqcA4 PRO 11 HB2 -0.18 0.05 0.05 -0.04 2.28 2.17 1dqcA4 PRO 11 HB3 -0.54 -0.02 0.09 -0.04 2.02 1.51 1dqcA4 PRO 11 HG2 -0.27 -0.01 -0.16 -0.04 2.03 1.54 1dqcA4 PRO 11 HG3 -2.02 0.08 -0.01 -0.04 2.03 0.04 1dqcA4 PRO 11 HD2 -0.24 0.04 -0.26 -0.04 3.68 3.18 1dqcA4 PRO 11 HD3 -0.56 0.35 0.01 -0.04 3.65 3.40 1dqcA4 CYS 12 H -0.08 -0.06 -0.81 -0.55 8.50 7.00 1dqcA4 CYS 12 HA 0.03 0.24 0.75 -0.75 4.58 4.85 1dqcA4 CYS 12 HB2 0.06 0.08 -0.01 -0.04 2.97 3.06 1dqcA4 CYS 12 HB3 0.04 0.05 -0.20 -0.04 2.97 2.82 1dqcA4 LEU 13 H 0.07 0.13 0.12 -0.55 8.37 8.15 1dqcA4 LEU 13 HA 0.14 0.21 0.81 -0.75 4.35 4.76 1dqcA4 LEU 13 HB2 0.08 0.02 0.01 -0.04 1.64 1.71 1dqcA4 LEU 13 HB3 0.10 0.02 0.07 -0.04 1.64 1.80 1dqcA4 LEU 13 HG 0.19 0.13 -0.65 -0.04 1.64 1.26 1dqcA4 LEU 13 HD13 0.09 0.03 -0.08 -0.04 0.93 0.93 1dqcA4 LEU 13 HD23 0.17 -0.00 -0.03 -0.04 0.89 0.98 1dqcA4 ASP 14 H 0.07 -0.00 0.05 -0.55 8.40 7.96 1dqcA4 ASP 14 HA 0.04 0.12 0.52 -0.75 4.63 4.56 1dqcA4 ASP 14 HB2 0.05 -0.04 -0.08 -0.04 2.71 2.59 1dqcA4 ASP 14 HB3 0.04 0.01 0.18 -0.04 2.70 2.89 1dqcA4 ASP 15 H 0.05 -0.00 -0.05 -0.55 8.40 7.85 1dqcA4 ASP 15 HA 0.07 -0.14 0.09 -0.75 4.63 3.89 1dqcA4 ASP 15 HB2 0.05 -0.11 -0.41 -0.04 2.71 2.19 1dqcA4 ASP 15 HB3 0.06 0.30 0.17 -0.04 2.70 3.19 1dqcA4 GLY 16 H 0.10 0.26 0.11 -0.55 8.43 8.35 1dqcA4 GLY 16 HA2 0.08 0.03 0.42 -0.51 4.01 4.04 1dqcA4 GLY 16 HA3 0.08 0.16 0.60 -0.51 4.01 4.34 1dqcA4 PRO 17 HA 0.32 -0.02 0.73 -0.51 4.44 4.96 1dqcA4 PRO 17 HB2 0.20 0.03 0.06 -0.04 2.28 2.52 1dqcA4 PRO 17 HB3 0.38 0.02 0.17 -0.04 2.02 2.54 1dqcA4 PRO 17 HG2 0.05 0.03 0.18 -0.04 2.03 2.25 1dqcA4 PRO 17 HG3 0.07 0.07 0.14 -0.04 2.03 2.27 1dqcA4 PRO 17 HD2 0.08 0.11 0.26 -0.04 3.68 4.08 1dqcA4 PRO 17 HD3 0.09 0.11 0.23 -0.04 3.65 4.04 1dqcA4 ASN 18 H 0.37 0.69 0.31 -0.55 8.53 9.35 1dqcA4 ASN 18 HA 0.17 0.16 0.90 -0.75 4.76 5.24 1dqcA4 ASN 18 HB2 0.20 -0.02 -0.15 -0.04 2.88 2.87 1dqcA4 ASN 18 HB3 0.13 0.04 -0.02 -0.04 2.79 2.89 1dqcA4 ASN 18 HD21 0.10 0.02 -0.27 -0.04 7.03 6.84 1dqcA4 ASN 18 HD22 0.09 0.12 -0.33 -0.04 7.74 7.58 1dqcA4 VAL 19 H 0.18 0.15 0.13 -0.55 8.24 8.15 1dqcA4 VAL 19 HA 0.27 -0.01 0.40 -0.75 4.13 4.04 1dqcA4 VAL 19 HB 0.18 -0.01 0.12 -0.04 2.12 2.37 1dqcA4 VAL 19 HG13 0.16 0.01 -0.06 -0.04 0.97 1.04 1dqcA4 VAL 19 HG23 0.34 -0.01 -0.03 -0.04 0.95 1.21 1dqcA4 ASN 20 H -0.22 0.12 0.19 -0.55 8.53 8.07 1dqcA4 ASN 20 HA 0.35 0.16 0.73 -0.75 4.76 5.25 1dqcA4 ASN 20 HB2 -1.35 0.01 -0.01 -0.04 2.88 1.49 1dqcA4 ASN 20 HB3 -1.06 0.15 0.35 -0.04 2.79 2.19 1dqcA4 ASN 20 HD21 -1.19 0.10 -0.14 -0.04 7.03 5.76 1dqcA4 ASN 20 HD22 -0.07 0.04 -0.31 -0.04 7.74 7.36 1dqcA4 LEU 21 H 0.42 0.25 0.14 -0.55 8.37 8.63 1dqcA4 LEU 21 HA 0.09 0.21 0.68 -0.75 4.35 4.58 1dqcA4 LEU 21 HB2 0.40 0.03 0.10 -0.04 1.64 2.13 1dqcA4 LEU 21 HB3 -0.04 -0.00 0.16 -0.04 1.64 1.71 1dqcA4 LEU 21 HG 0.12 0.04 -0.01 -0.04 1.64 1.75 1dqcA4 LEU 21 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 1dqcA4 LEU 21 HD23 0.18 0.01 -0.41 -0.04 0.89 0.63 1dqcA4 TYR 22 H 0.29 0.14 -0.22 -0.55 8.29 7.95 1dqcA4 TYR 22 HA 0.01 -0.11 0.85 -0.75 4.56 4.56 1dqcA4 TYR 22 HB2 0.10 0.04 0.07 -0.04 3.06 3.23 1dqcA4 TYR 22 HB3 0.02 0.06 0.17 -0.04 2.98 3.19 1dqcA4 TYR 22 HD2 0.04 -0.12 -0.14 -0.04 7.15 6.89 1dqcA4 TYR 22 HE2 0.00 0.04 -0.03 -0.04 6.85 6.82 1dqcA4 SER 23 H 0.03 0.14 -0.31 -0.55 8.46 7.78 1dqcA4 SER 23 HA -0.03 0.13 0.54 -0.75 4.49 4.38 1dqcA4 SER 23 HB2 -0.06 0.21 -0.29 -0.04 3.95 3.77 1dqcA4 SER 23 HB3 -0.28 0.12 0.11 -0.04 3.93 3.83 1dqcA4 CYS 24 H 0.07 0.44 0.15 -0.55 8.50 8.61 1dqcA4 CYS 24 HA 0.75 0.04 0.53 -0.75 4.58 5.15 1dqcA4 CYS 24 HB2 0.17 0.00 0.06 -0.04 2.97 3.16 1dqcA4 CYS 24 HB3 0.13 -0.01 0.14 -0.04 2.97 3.19 1dqcA4 CYS 25 H 0.09 0.31 -0.56 -0.55 8.50 7.79 1dqcA4 CYS 25 HA -0.01 0.18 0.67 -0.75 4.58 4.67 1dqcA4 CYS 25 HB2 0.01 -0.09 -0.14 -0.04 2.97 2.71 1dqcA4 CYS 25 HB3 0.02 0.01 -0.06 -0.04 2.97 2.90 1dqcA4 SER 26 H -0.11 0.04 0.11 -0.55 8.46 7.95 1dqcA4 SER 26 HA 0.02 0.39 0.95 -0.75 4.49 5.10 1dqcA4 SER 26 HB2 -0.16 -0.09 -0.10 -0.04 3.95 3.56 1dqcA4 SER 26 HB3 -0.15 0.05 -0.46 -0.04 3.93 3.32 1dqcA4 PHE 27 H 0.01 0.30 0.17 -0.55 8.34 8.26 1dqcA4 PHE 27 HA -0.88 0.08 0.87 -0.75 4.62 3.93 1dqcA4 PHE 27 HB2 -0.06 -0.09 0.05 -0.04 3.15 3.01 1dqcA4 PHE 27 HB3 0.11 -0.06 -0.17 -0.04 3.06 2.91 1dqcA4 PHE 27 HD2 0.03 0.11 -0.05 -0.04 7.28 7.33 1dqcA4 PHE 27 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.29 1dqcA4 PHE 27 HZ 0.01 0.02 -0.08 -0.04 7.32 7.23 1dqcA4 TYR 28 H 0.27 0.60 0.23 -0.55 8.29 8.83 1dqcA4 TYR 28 HA -0.30 0.20 0.75 -0.75 4.56 4.45 1dqcA4 TYR 28 HB2 0.05 0.23 0.00 -0.04 3.06 3.31 1dqcA4 TYR 28 HB3 -0.02 -0.07 -0.17 -0.04 2.98 2.68 1dqcA4 TYR 28 HD2 -0.02 0.16 -0.27 -0.04 7.15 6.97 1dqcA4 TYR 28 HE2 0.05 -0.17 -0.02 -0.04 6.85 6.66 1dqcA4 ASN 29 H -0.10 0.50 -0.09 -0.55 8.53 8.30 1dqcA4 ASN 29 HA 0.16 0.06 0.87 -0.75 4.76 5.10 1dqcA4 ASN 29 HB2 -0.18 -0.02 -0.06 -0.04 2.88 2.58 1dqcA4 ASN 29 HB3 -0.14 0.18 0.21 -0.04 2.79 3.00 1dqcA4 ASN 29 HD21 -0.02 -0.06 0.06 -0.04 7.03 6.96 1dqcA4 ASN 29 HD22 -0.01 -0.00 -0.06 -0.04 7.74 7.63 1dqcA4 CYS 30 H 0.13 0.37 -0.12 -0.55 8.50 8.33 1dqcA4 CYS 30 HA 0.07 0.03 0.25 -0.75 4.58 4.18 1dqcA4 CYS 30 HB2 0.09 0.30 -0.05 -0.04 2.97 3.27 1dqcA4 CYS 30 HB3 0.08 -0.25 -0.18 -0.04 2.97 2.57 1dqcA4 HIS 31 H 0.08 0.07 -0.28 -0.55 8.41 7.74 1dqcA4 HIS 31 HA 0.02 0.02 0.58 -0.75 4.63 4.50 1dqcA4 HIS 31 HB2 0.02 0.09 -0.12 -0.04 3.26 3.21 1dqcA4 HIS 31 HB3 0.00 0.21 0.09 -0.04 3.20 3.46 1dqcA4 HIS 31 HD2 -0.01 0.02 0.08 -0.04 6.97 7.01 1dqcA4 HIS 31 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1dqcA4 LYS 32 H -0.05 0.10 0.03 -0.55 8.42 7.95 1dqcA4 LYS 32 HA -0.09 0.05 0.34 -0.75 4.32 3.86 1dqcA4 LYS 32 HB2 -0.47 -0.05 -0.28 -0.04 1.87 1.03 1dqcA4 LYS 32 HB3 -0.41 0.25 0.34 -0.04 1.79 1.93 1dqcA4 LYS 32 HG2 -0.15 0.02 0.05 -0.04 1.46 1.34 1dqcA4 LYS 32 HG3 -0.10 0.01 0.03 -0.04 1.46 1.36 1dqcA4 LYS 32 HD2 -0.06 0.02 0.00 -0.04 1.69 1.62 1dqcA4 LYS 32 HD3 -0.09 -0.05 0.03 -0.04 1.68 1.53 1dqcA4 LYS 32 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 1dqcA4 LYS 32 HE3 -0.14 -0.00 -0.03 -0.04 2.99 2.78 1dqcA4 CYS 33 H -0.01 0.04 -0.00 -0.55 8.50 7.97 1dqcA4 CYS 33 HA 0.02 -0.03 0.31 -0.75 4.58 4.14 1dqcA4 CYS 33 HB2 -0.00 -0.04 -0.10 -0.04 2.97 2.79 1dqcA4 CYS 33 HB3 -0.02 0.33 -0.16 -0.04 2.97 3.08 1dqcA4 LEU 34 H -0.02 -0.13 -1.27 -0.55 8.37 6.39 1dqcA4 LEU 34 HA 0.01 0.19 0.87 -0.75 4.35 4.67 1dqcA4 LEU 34 HB2 -0.05 0.31 0.05 -0.04 1.64 1.91 1dqcA4 LEU 34 HB3 0.07 -0.07 0.25 -0.04 1.64 1.85 1dqcA4 LEU 34 HG 0.01 -0.02 0.04 -0.04 1.64 1.62 1dqcA4 LEU 34 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 1dqcA4 LEU 34 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 1dqcA4 ALA 35 H 0.07 0.42 -0.07 -0.55 8.40 8.27 1dqcA4 ALA 35 HA 0.05 0.41 0.53 -0.75 4.34 4.58 1dqcA4 ALA 35 HB3 0.04 -0.06 -0.17 -0.04 1.41 1.18 1dqcA4 ARG 36 H -0.02 0.47 0.10 -0.55 8.46 8.46 1dqcA4 ARG 36 HA -0.16 0.04 0.50 -0.75 4.34 3.96 1dqcA4 ARG 36 HB2 -0.07 0.08 0.10 -0.04 1.90 1.97 1dqcA4 ARG 36 HB3 -0.10 0.01 -0.09 -0.04 1.80 1.58 1dqcA4 ARG 36 HG2 -0.10 -0.00 -0.01 -0.04 1.67 1.52 1dqcA4 ARG 36 HG3 -0.15 -0.01 0.03 -0.04 1.67 1.50 1dqcA4 ARG 36 HD2 -0.26 -0.01 -0.21 -0.04 3.22 2.70 1dqcA4 ARG 36 HD3 -0.12 0.03 -0.08 -0.04 3.22 3.01 1dqcA4 LEU 37 H -0.07 0.09 0.13 -0.55 8.37 7.98 1dqcA4 LEU 37 HA -0.32 0.36 0.71 -0.75 4.35 4.34 1dqcA4 LEU 37 HB2 -0.01 -0.07 0.10 -0.04 1.64 1.62 1dqcA4 LEU 37 HB3 -0.17 -0.01 -0.13 -0.04 1.64 1.30 1dqcA4 LEU 37 HG 0.13 0.03 -0.17 -0.04 1.64 1.60 1dqcA4 LEU 37 HD13 0.38 -0.01 -0.04 -0.04 0.93 1.21 1dqcA4 LEU 37 HD23 -0.42 -0.01 -0.18 -0.04 0.89 0.24 1dqcA4 GLU 38 H -0.67 0.31 0.09 -0.55 8.60 7.78 1dqcA4 GLU 38 HA -0.12 0.06 0.61 -0.75 4.29 4.09 1dqcA4 GLU 38 HB2 -0.09 -0.15 0.10 -0.04 2.09 1.91 1dqcA4 GLU 38 HB3 0.11 0.06 0.02 -0.04 1.99 2.15 1dqcA4 GLU 38 HG2 -0.30 0.03 -0.23 -0.04 2.34 1.80 1dqcA4 GLU 38 HG3 -1.50 -0.02 -0.17 -0.04 2.34 0.62 1dqcA4 ASN 39 H -0.03 0.10 0.11 -0.55 8.53 8.16 1dqcA4 ASN 39 HA -0.01 0.06 0.30 -0.75 4.76 4.36 1dqcA4 ASN 39 HB2 -0.01 -0.01 0.10 -0.04 2.88 2.92 1dqcA4 ASN 39 HB3 0.00 0.05 -0.06 -0.04 2.79 2.74 1dqcA4 ASN 39 HD21 0.02 0.01 -0.01 -0.04 7.03 7.00 1dqcA4 ASN 39 HD22 0.04 -0.00 -0.01 -0.04 7.74 7.72 1dqcA4 CYS 40 H 0.01 0.13 0.09 -0.55 8.50 8.17 1dqcA4 CYS 40 HA -0.01 0.13 0.81 -0.75 4.58 4.76 1dqcA4 CYS 40 HB2 0.00 -0.09 0.08 -0.04 2.97 2.92 1dqcA4 CYS 40 HB3 -0.03 0.04 -0.14 -0.04 2.97 2.80 1dqcA4 PRO 41 HA -0.04 0.09 0.43 -0.51 4.44 4.41 1dqcA4 PRO 41 HB2 -0.09 0.01 -0.03 -0.04 2.28 2.13 1dqcA4 PRO 41 HB3 -0.05 0.05 0.06 -0.04 2.02 2.04 1dqcA4 PRO 41 HG2 -0.17 -0.02 0.02 -0.04 2.03 1.82 1dqcA4 PRO 41 HG3 -0.09 0.08 0.05 -0.04 2.03 2.02 1dqcA4 PRO 41 HD2 -0.10 0.07 0.09 -0.04 3.68 3.70 1dqcA4 PRO 41 HD3 -0.04 0.20 0.12 -0.04 3.65 3.89 1dqcA4 LYS 42 H -0.03 0.12 0.12 -0.55 8.42 8.08 1dqcA4 LYS 42 HA -0.01 0.03 0.38 -0.75 4.32 3.96 1dqcA4 LYS 42 HB2 -0.12 0.06 -0.48 -0.04 1.87 1.29 1dqcA4 LYS 42 HB3 -0.04 0.01 0.13 -0.04 1.79 1.85 1dqcA4 LYS 42 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 1dqcA4 LYS 42 HG3 -0.01 0.03 0.07 -0.04 1.46 1.51 1dqcA4 LYS 42 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.51 1dqcA4 LYS 42 HD3 -0.08 0.02 -0.13 -0.04 1.68 1.45 1dqcA4 LYS 42 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1dqcA4 LYS 42 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1dqcA4 GLY 43 H -0.10 0.07 0.26 -0.55 8.43 8.12 1dqcA4 GLY 43 HA2 0.01 0.19 0.60 -0.51 4.01 4.30 1dqcA4 GLY 43 HA3 0.04 -0.06 0.33 -0.51 4.01 3.81 1dqcA4 LEU 44 H -0.13 0.57 0.04 -0.55 8.37 8.30 1dqcA4 LEU 44 HA -0.15 -0.03 0.40 -0.75 4.35 3.81 1dqcA4 LEU 44 HB2 -0.21 0.04 -0.06 -0.04 1.64 1.37 1dqcA4 LEU 44 HB3 -0.28 0.00 -0.38 -0.04 1.64 0.94 1dqcA4 LEU 44 HG -0.61 -0.11 -0.05 -0.04 1.64 0.84 1dqcA4 LEU 44 HD13 -0.44 0.00 -0.07 -0.04 0.93 0.38 1dqcA4 LEU 44 HD23 -1.69 -0.04 -0.11 -0.04 0.89 -0.99 1dqcA4 HIS 45 H 0.03 0.64 0.06 -0.55 8.41 8.59 1dqcA4 HIS 45 HA -0.00 0.19 0.74 -0.75 4.63 4.80 1dqcA4 HIS 45 HB2 -0.02 -0.06 -0.02 -0.04 3.26 3.12 1dqcA4 HIS 45 HB3 -0.11 0.08 -0.03 -0.04 3.20 3.10 1dqcA4 HIS 45 HD2 0.02 0.30 -0.05 -0.04 6.97 7.19 1dqcA4 HIS 45 HE1 -0.74 -0.14 0.08 -0.04 7.75 6.91 1dqcA4 TYR 46 H -0.47 0.11 -0.14 -0.55 8.29 7.23 1dqcA4 TYR 46 HA -0.04 0.04 0.29 -0.75 4.56 4.10 1dqcA4 TYR 46 HB2 0.14 -0.05 -0.17 -0.04 3.06 2.94 1dqcA4 TYR 46 HB3 -0.16 0.19 -0.55 -0.04 2.98 2.42 1dqcA4 TYR 46 HD2 -0.27 -0.06 -0.39 -0.04 7.15 6.39 1dqcA4 TYR 46 HE2 0.07 -0.06 0.08 -0.04 6.85 6.90 1dqcA4 ASN 47 H -0.01 0.62 0.36 -0.55 8.53 8.96 1dqcA4 ASN 47 HA -0.07 0.10 0.94 -0.75 4.76 4.99 1dqcA4 ASN 47 HB2 -0.04 -0.06 -0.02 -0.04 2.88 2.72 1dqcA4 ASN 47 HB3 -0.07 0.02 0.01 -0.04 2.79 2.71 1dqcA4 ASN 47 HD21 0.03 -0.02 -0.15 -0.04 7.03 6.85 1dqcA4 ASN 47 HD22 0.09 0.17 -0.09 -0.04 7.74 7.86 1dqcA4 ALA 48 H 0.07 0.21 0.16 -0.55 8.40 8.28 1dqcA4 ALA 48 HA -0.18 0.19 0.57 -0.75 4.34 4.15 1dqcA4 ALA 48 HB3 0.13 0.01 0.07 -0.04 1.41 1.58 1dqcA4 TYR 49 H 0.14 0.09 0.08 -0.55 8.29 8.06 1dqcA4 TYR 49 HA -0.01 0.11 0.40 -0.75 4.56 4.30 1dqcA4 TYR 49 HB2 -0.00 0.03 0.13 -0.04 3.06 3.18 1dqcA4 TYR 49 HB3 -0.02 -0.02 0.10 -0.04 2.98 3.00 1dqcA4 TYR 49 HD2 -0.00 -0.00 -0.00 -0.04 7.15 7.10 1dqcA4 TYR 49 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1dqcA4 LEU 50 H -0.08 -0.01 -0.57 -0.55 8.37 7.18 1dqcA4 LEU 50 HA -0.37 0.22 0.71 -0.75 4.35 4.16 1dqcA4 LEU 50 HB2 -0.11 -0.01 -0.13 -0.04 1.64 1.35 1dqcA4 LEU 50 HB3 -0.14 0.04 0.03 -0.04 1.64 1.53 1dqcA4 LEU 50 HG 0.02 -0.12 -0.22 -0.04 1.64 1.28 1dqcA4 LEU 50 HD13 0.04 0.01 -0.10 -0.04 0.93 0.83 1dqcA4 LEU 50 HD23 -0.55 0.04 -0.18 -0.04 0.89 0.16 1dqcA4 LYS 51 H -0.20 0.26 -0.53 -0.55 8.42 7.40 1dqcA4 LYS 51 HA -0.39 0.00 0.33 -0.75 4.32 3.50 1dqcA4 LYS 51 HB2 -0.13 0.24 -0.24 -0.04 1.87 1.70 1dqcA4 LYS 51 HB3 -0.10 -0.07 0.17 -0.04 1.79 1.75 1dqcA4 LYS 51 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.33 1dqcA4 LYS 51 HG3 -0.12 0.14 -0.07 -0.04 1.46 1.37 1dqcA4 LYS 51 HD2 -0.13 0.09 -0.16 -0.04 1.69 1.44 1dqcA4 LYS 51 HD3 -0.12 0.05 -0.30 -0.04 1.68 1.27 1dqcA4 LYS 51 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.85 1dqcA4 LYS 51 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1dqcA4 VAL 52 H -0.23 -0.03 -0.68 -0.55 8.24 6.75 1dqcA4 VAL 52 HA -0.08 0.14 0.69 -0.75 4.13 4.12 1dqcA4 VAL 52 HB -0.05 -0.10 0.13 -0.04 2.12 2.05 1dqcA4 VAL 52 HG13 -0.07 0.08 -0.24 -0.04 0.97 0.71 1dqcA4 VAL 52 HG23 -0.09 0.01 -0.26 -0.04 0.95 0.57 1dqcA4 CYS 53 H -0.02 0.17 0.14 -0.55 8.50 8.23 1dqcA4 CYS 53 HA -0.01 -0.10 0.87 -0.75 4.58 4.58 1dqcA4 CYS 53 HB2 0.05 0.13 -0.05 -0.04 2.97 3.06 1dqcA4 CYS 53 HB3 -0.04 -0.05 0.12 -0.04 2.97 2.96 1dqcA4 ASP 54 H -0.05 0.93 0.30 -0.55 8.40 9.03 1dqcA4 ASP 54 HA -0.21 0.14 0.82 -0.75 4.63 4.62 1dqcA4 ASP 54 HB2 -0.01 -0.04 -0.23 -0.04 2.71 2.39 1dqcA4 ASP 54 HB3 0.05 0.05 -0.12 -0.04 2.70 2.63 1dqcA4 TRP 55 H -0.17 0.13 0.13 -0.55 7.97 7.52 1dqcA4 TRP 55 HA 0.02 0.12 0.42 -0.75 4.62 4.43 1dqcA4 TRP 55 HB2 -0.00 -0.02 0.06 -0.04 3.23 3.23 1dqcA4 TRP 55 HB3 -0.00 -0.02 0.08 -0.04 3.23 3.25 1dqcA4 TRP 55 HD1 0.01 0.01 0.05 -0.04 7.22 7.25 1dqcA4 TRP 55 HE1 0.01 0.03 0.02 -0.04 10.20 10.21 1dqcA4 TRP 55 HE3 0.01 0.04 0.06 -0.04 7.59 7.66 1dqcA4 TRP 55 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 1dqcA4 TRP 55 HZ3 0.01 0.03 -0.03 -0.04 7.13 7.10 1dqcA4 TRP 55 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 1dqcA4 PRO 56 HA -0.02 0.10 0.53 -0.51 4.44 4.53 1dqcA4 PRO 56 HB2 -0.01 0.08 0.00 -0.04 2.28 2.32 1dqcA4 PRO 56 HB3 0.07 0.13 0.11 -0.04 2.02 2.29 1dqcA4 PRO 56 HG2 0.13 -0.01 0.14 -0.04 2.03 2.24 1dqcA4 PRO 56 HG3 0.16 0.18 0.12 -0.04 2.03 2.46 1dqcA4 PRO 56 HD2 0.55 0.06 0.27 -0.04 3.68 4.52 1dqcA4 PRO 56 HD3 0.31 0.28 0.28 -0.04 3.65 4.47 1dqcA4 SER 57 H 0.12 0.15 -0.05 -0.55 8.46 8.14 1dqcA4 SER 57 HA -0.02 0.15 0.38 -0.75 4.49 4.25 1dqcA4 SER 57 HB2 -0.03 0.05 0.09 -0.04 3.95 4.03 1dqcA4 SER 57 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.97 1dqcA4 LYS 58 H 0.10 -0.04 -1.00 -0.55 8.42 6.93 1dqcA4 LYS 58 HA 0.03 0.22 0.77 -0.75 4.32 4.58 1dqcA4 LYS 58 HB2 0.22 -0.11 -0.10 -0.04 1.87 1.83 1dqcA4 LYS 58 HB3 0.12 0.01 -0.10 -0.04 1.79 1.78 1dqcA4 LYS 58 HG2 0.04 0.07 -0.04 -0.04 1.46 1.50 1dqcA4 LYS 58 HG3 0.05 -0.05 -0.35 -0.04 1.46 1.06 1dqcA4 LYS 58 HD2 0.24 -0.07 -0.05 -0.04 1.69 1.77 1dqcA4 LYS 58 HD3 0.10 0.03 -0.04 -0.04 1.68 1.73 1dqcA4 LYS 58 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 1dqcA4 LYS 58 HE3 -0.03 0.03 -0.08 -0.04 2.99 2.87 1dqcA4 ALA 59 H 0.04 0.25 -0.07 -0.55 8.40 8.08 1dqcA4 ALA 59 HA 0.01 -0.05 0.45 -0.75 4.34 4.00 1dqcA4 ALA 59 HB3 0.02 0.10 0.01 -0.04 1.41 1.50 1dqcA4 GLY 60 H -0.24 0.22 -0.04 -0.55 8.43 7.83 1dqcA4 GLY 60 HA2 -0.10 0.07 0.21 -0.51 4.01 3.69 1dqcA4 GLY 60 HA3 -0.08 0.08 0.63 -0.51 4.01 4.14 1dqcA4 CYS 61 H -0.19 0.15 -0.03 -0.55 8.50 7.87 1dqcA4 CYS 61 HA 0.16 -0.04 0.33 -0.75 4.58 4.28 1dqcA4 CYS 61 HB2 -1.60 -0.04 -0.02 -0.04 2.97 1.27 1dqcA4 CYS 61 HB3 -0.39 0.32 -0.13 -0.04 2.97 2.73 1dqcA4 THR 62 H 0.11 0.07 -0.13 -0.55 8.28 7.78 1dqcA4 THR 62 HA -0.01 0.28 0.79 -0.75 4.39 4.69 1dqcA4 THR 62 HB 0.00 0.01 0.13 -0.04 4.32 4.43 1dqcA4 THR 62 HG23 -0.02 0.05 -0.32 -0.04 1.22 0.89 1dqcA4 SER 63 H 0.08 0.06 -0.42 -0.55 8.46 7.64 1dqcA4 SER 63 HA -0.09 0.25 0.73 -0.75 4.49 4.62 1dqcA4 SER 63 HB2 -0.04 -0.23 -0.68 -0.04 3.95 2.96 1dqcA4 SER 63 HB3 0.07 0.11 -0.34 -0.04 3.93 3.73 1dqcA4 VAL 64 H -0.48 0.76 0.38 -0.55 8.24 8.35 1dqcA4 VAL 64 HA -0.14 0.13 0.44 -0.75 4.13 3.80 1dqcA4 VAL 64 HB -0.38 -0.04 0.09 -0.04 2.12 1.74 1dqcA4 VAL 64 HG13 -0.07 0.00 0.07 -0.04 0.97 0.93 1dqcA4 VAL 64 HG23 -0.65 0.01 0.09 -0.04 0.95 0.36 1dqcA4 ASN 65 H -0.11 -0.04 -0.38 -0.55 8.53 7.46 1dqcA4 ASN 65 HA -0.07 0.22 0.59 -0.75 4.76 4.74 1dqcA4 ASN 65 HB2 0.03 -0.03 -0.10 -0.04 2.88 2.74 1dqcA4 ASN 65 HB3 -0.03 -0.18 -0.49 -0.04 2.79 2.05 1dqcA4 ASN 65 HD21 -0.22 0.00 -0.06 -0.04 7.03 6.71 1dqcA4 ASN 65 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1dqcA4 LYS 66 H -0.06 0.46 -0.18 -0.55 8.42 8.09 1dqcA4 LYS 66 HA 0.01 0.05 0.50 -0.75 4.32 4.12 1dqcA4 LYS 66 HB2 -0.03 0.02 0.07 -0.04 1.87 1.89 1dqcA4 LYS 66 HB3 -0.01 0.03 0.15 -0.04 1.79 1.92 1dqcA4 LYS 66 HG2 -0.02 0.00 -0.25 -0.04 1.46 1.15 1dqcA4 LYS 66 HG3 -0.04 0.07 -0.11 -0.04 1.46 1.34 1dqcA4 LYS 66 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.59 1dqcA4 LYS 66 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1dqcA4 LYS 66 HE2 -0.04 0.26 -0.09 -0.04 2.99 3.08 1dqcA4 LYS 66 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1dqcA4 GLU 67 H -0.11 0.03 -0.84 -0.55 8.60 7.13 1dqcA4 GLU 67 HA -0.13 0.25 0.85 -0.75 4.29 4.50 1dqcA4 GLU 67 HB2 -0.32 -0.01 -0.14 -0.04 2.09 1.59 1dqcA4 GLU 67 HB3 -0.49 0.09 0.08 -0.04 1.99 1.63 1dqcA4 GLU 67 HG2 -0.11 0.10 -0.22 -0.04 2.34 2.07 1dqcA4 GLU 67 HG3 -0.12 -0.14 -0.23 -0.04 2.34 1.80 1dqcA4 CYS 68 H -0.11 0.03 -0.12 -0.55 8.50 7.76 1dqcA4 CYS 68 HA -0.04 -0.09 0.25 -0.75 4.58 3.94 1dqcA4 CYS 68 HB2 0.06 0.01 -0.40 -0.04 2.97 2.59 1dqcA4 CYS 68 HB3 0.15 0.21 0.24 -0.04 2.97 3.53 1dqcA4 HIS 69 H -0.30 1.01 0.15 -0.55 8.41 8.72 1dqcA4 HIS 69 HA -0.23 0.07 0.79 -0.75 4.63 4.51 1dqcA4 HIS 69 HB2 -0.05 -0.01 0.05 -0.04 3.26 3.22 1dqcA4 HIS 69 HB3 -0.04 -0.00 0.06 -0.04 3.20 3.17 1dqcA4 HIS 69 HD2 -0.04 -0.03 -0.10 -0.04 6.97 6.75 1dqcA4 HIS 69 HE1 -0.02 -0.03 0.11 -0.04 7.75 7.77 1dqcA4 LEU 70 H -0.76 0.09 0.14 -0.55 8.37 7.30 1dqcA4 LEU 70 HA -0.24 0.18 0.66 -0.75 4.35 4.20 1dqcA4 LEU 70 HB2 -0.41 -0.00 0.08 -0.04 1.64 1.27 1dqcA4 LEU 70 HB3 -0.37 0.03 -0.07 -0.04 1.64 1.19 1dqcA4 LEU 70 HG -0.83 0.01 -0.13 -0.04 1.64 0.66 1dqcA4 LEU 70 HD13 -0.50 0.09 -0.71 -0.04 0.93 -0.23 1dqcA4 LEU 70 HD23 -2.87 0.04 -0.10 -0.04 0.89 -2.08 1dqcA4 TRP 71 H -0.19 0.08 0.17 -0.55 7.97 7.47 1dqcA4 TRP 71 HA 0.04 0.13 0.46 -0.75 4.62 4.49 1dqcA4 TRP 71 HB2 0.03 -0.03 0.16 -0.04 3.23 3.35 1dqcA4 TRP 71 HB3 0.03 0.20 -0.05 -0.04 3.23 3.36 1dqcA4 TRP 71 HD1 0.04 0.01 -0.56 -0.04 7.22 6.67 1dqcA4 TRP 71 HE1 0.03 0.02 -0.08 -0.04 10.20 10.14 1dqcA4 TRP 71 HE3 0.03 0.06 -0.09 -0.04 7.59 7.55 1dqcA4 TRP 71 HZ2 0.04 0.01 -0.04 -0.04 7.44 7.41 1dqcA4 TRP 71 HZ3 0.03 -0.01 -0.03 -0.04 7.13 7.07 1dqcA4 TRP 71 HH2 0.08 -0.01 -0.03 -0.04 7.19 7.19 1dqcA4 LYS 72 H 0.27 0.26 0.18 -0.55 8.42 8.57 1dqcA4 LYS 72 HA 0.22 0.15 0.85 -0.75 4.32 4.78 1dqcA4 LYS 72 HB2 0.13 0.04 -0.19 -0.04 1.87 1.80 1dqcA4 LYS 72 HB3 0.09 0.03 0.03 -0.04 1.79 1.90 1dqcA4 LYS 72 HG2 0.05 -0.07 -0.09 -0.04 1.46 1.32 1dqcA4 LYS 72 HG3 0.08 0.01 0.08 -0.04 1.46 1.60 1dqcA4 LYS 72 HD2 0.06 0.01 -0.04 -0.04 1.69 1.68 1dqcA4 LYS 72 HD3 0.04 0.01 -0.04 -0.04 1.68 1.64 1dqcA4 LYS 72 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 1dqcA4 LYS 72 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1dqcA4 THR 73 H 0.07 0.14 0.05 -0.55 8.28 8.00 1dqcA4 THR 73 HA -0.08 0.16 0.38 -0.75 4.39 4.10 1dqcA4 THR 73 HB -0.01 0.04 0.08 -0.04 4.32 4.38 1dqcA4 THR 73 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.15