============================================================================= 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 -22.004 8.783 6.224 -99.200 -91.000 PHE 4 1.000 -14.372 4.649 3.309 -99.200 -91.000 TYR 9 0.840 -3.497 7.285 9.450 -99.200 -91.000 TYR 22 0.840 -4.264 7.624 -3.197 -99.200 -91.000 PHE 27 1.000 0.937 -4.399 3.199 -99.200 -91.000 TYR 28 0.840 -1.743 2.535 1.426 -99.200 -91.000 HIS 31 0.900 -4.795 -2.624 11.343 -99.200 -91.000 HIS 45 0.900 6.872 -1.190 -4.859 -99.200 -91.000 TYR 46 0.840 3.574 -1.362 -2.802 -99.200 -91.000 TYR 49 0.840 0.400 -13.863 -5.483 -99.200 -91.000 TRP 55 1.040 14.874 -7.771 -5.819 -99.200 -91.000 TRP6 55 1.020 16.610 -6.237 -5.206 -99.200 -91.000 HIS 69 0.900 11.117 5.210 -2.093 -99.200 -91.000 TRP 71 1.040 6.908 7.327 6.276 -99.200 -91.000 TRP6 71 1.020 6.931 5.466 4.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA5 TYR 1 HA -0.07 -0.06 0.17 -0.75 4.56 3.85 1dqcA5 TYR 1 HB2 -0.03 0.01 0.02 -0.04 3.06 3.02 1dqcA5 TYR 1 HB3 -0.03 -0.02 -0.05 -0.04 2.98 2.83 1dqcA5 TYR 1 HD2 -0.05 -0.04 -0.24 -0.04 7.15 6.78 1dqcA5 TYR 1 HE2 -0.05 0.02 -0.11 -0.04 6.85 6.67 1dqcA5 LEU 2 H -0.99 0.13 0.00 -0.55 8.37 6.96 1dqcA5 LEU 2 HA -0.59 0.18 0.82 -0.75 4.35 4.01 1dqcA5 LEU 2 HB2 -0.56 -0.03 0.15 -0.04 1.64 1.16 1dqcA5 LEU 2 HB3 -0.72 0.09 0.04 -0.04 1.64 1.01 1dqcA5 LEU 2 HG -0.32 0.03 -0.23 -0.04 1.64 1.08 1dqcA5 LEU 2 HD13 -0.25 -0.01 -0.00 -0.04 0.93 0.63 1dqcA5 LEU 2 HD23 -0.56 0.01 0.03 -0.04 0.89 0.32 1dqcA5 ALA 3 H -0.09 0.32 0.04 -0.55 8.40 8.12 1dqcA5 ALA 3 HA 0.19 0.05 0.33 -0.75 4.34 4.16 1dqcA5 ALA 3 HB3 0.22 0.02 0.08 -0.04 1.41 1.68 1dqcA5 PHE 4 H -0.95 0.04 -0.65 -0.55 8.34 6.22 1dqcA5 PHE 4 HA -0.02 0.15 0.91 -0.75 4.62 4.91 1dqcA5 PHE 4 HB2 -0.04 -0.02 0.07 -0.04 3.15 3.12 1dqcA5 PHE 4 HB3 -0.01 0.03 -0.06 -0.04 3.06 2.98 1dqcA5 PHE 4 HD2 -0.03 -0.05 0.01 -0.04 7.28 7.17 1dqcA5 PHE 4 HE2 -0.02 0.01 0.04 -0.04 7.38 7.37 1dqcA5 PHE 4 HZ -0.02 0.02 0.02 -0.04 7.32 7.30 1dqcA5 ARG 5 H -0.00 0.22 0.01 -0.55 8.46 8.14 1dqcA5 ARG 5 HA -0.12 0.20 0.85 -0.75 4.34 4.51 1dqcA5 ARG 5 HB2 -0.15 0.08 -0.08 -0.04 1.90 1.70 1dqcA5 ARG 5 HB3 -0.06 0.01 0.10 -0.04 1.80 1.81 1dqcA5 ARG 5 HG2 -0.09 -0.01 0.06 -0.04 1.67 1.59 1dqcA5 ARG 5 HG3 -0.10 -0.02 0.11 -0.04 1.67 1.62 1dqcA5 ARG 5 HD2 -0.23 0.06 0.01 -0.04 3.22 3.01 1dqcA5 ARG 5 HD3 -0.20 0.01 0.00 -0.04 3.22 2.99 1dqcA5 CYS 6 H 0.05 0.14 -0.21 -0.55 8.50 7.93 1dqcA5 CYS 6 HA 0.02 0.14 0.56 -0.75 4.58 4.54 1dqcA5 CYS 6 HB2 0.03 -0.06 -0.03 -0.04 2.97 2.86 1dqcA5 CYS 6 HB3 0.08 0.01 -0.09 -0.04 2.97 2.92 1dqcA5 GLY 7 H -0.06 0.10 -0.18 -0.55 8.43 7.75 1dqcA5 GLY 7 HA2 -0.20 0.09 0.20 -0.51 4.01 3.59 1dqcA5 GLY 7 HA3 -0.37 0.18 0.75 -0.51 4.01 4.06 1dqcA5 ARG 8 H -0.65 0.23 0.13 -0.55 8.46 7.62 1dqcA5 ARG 8 HA -0.43 0.07 0.35 -0.75 4.34 3.57 1dqcA5 ARG 8 HB2 -0.42 0.02 0.11 -0.04 1.90 1.57 1dqcA5 ARG 8 HB3 -0.70 0.04 0.08 -0.04 1.80 1.18 1dqcA5 ARG 8 HG2 -0.35 0.05 -0.10 -0.04 1.67 1.23 1dqcA5 ARG 8 HG3 -0.69 -0.03 0.13 -0.04 1.67 1.03 1dqcA5 ARG 8 HD2 -0.27 0.01 0.02 -0.04 3.22 2.94 1dqcA5 ARG 8 HD3 -0.31 0.02 -0.03 -0.04 3.22 2.86 1dqcA5 TYR 9 H -0.73 0.12 -0.93 -0.55 8.29 6.20 1dqcA5 TYR 9 HA -0.23 0.17 0.57 -0.75 4.56 4.31 1dqcA5 TYR 9 HB2 -0.13 0.14 -0.04 -0.04 3.06 2.99 1dqcA5 TYR 9 HB3 -0.15 -0.09 0.21 -0.04 2.98 2.91 1dqcA5 TYR 9 HD2 -0.17 0.12 -0.12 -0.04 7.15 6.94 1dqcA5 TYR 9 HE2 -0.15 0.01 -0.00 -0.04 6.85 6.67 1dqcA5 SER 10 H -0.17 0.36 -0.74 -0.55 8.46 7.36 1dqcA5 SER 10 HA -0.08 -0.02 0.32 -0.75 4.49 3.95 1dqcA5 SER 10 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 1dqcA5 SER 10 HB3 -0.01 0.30 -0.30 -0.04 3.93 3.88 1dqcA5 PRO 11 HA -0.09 0.13 0.41 -0.51 4.44 4.37 1dqcA5 PRO 11 HB2 0.20 0.02 0.04 -0.04 2.28 2.50 1dqcA5 PRO 11 HB3 -0.08 -0.01 0.07 -0.04 2.02 1.96 1dqcA5 PRO 11 HG2 0.15 0.02 -0.15 -0.04 2.03 2.00 1dqcA5 PRO 11 HG3 -0.61 0.09 0.00 -0.04 2.03 1.47 1dqcA5 PRO 11 HD2 -0.11 0.04 -0.26 -0.04 3.68 3.32 1dqcA5 PRO 11 HD3 -0.25 0.20 -0.32 -0.04 3.65 3.24 1dqcA5 CYS 12 H -0.11 -0.04 -0.77 -0.55 8.50 7.03 1dqcA5 CYS 12 HA -0.06 0.23 0.79 -0.75 4.58 4.77 1dqcA5 CYS 12 HB2 -0.03 -0.09 -0.15 -0.04 2.97 2.65 1dqcA5 CYS 12 HB3 -0.01 0.02 -0.01 -0.04 2.97 2.93 1dqcA5 LEU 13 H -0.08 0.13 0.12 -0.55 8.37 8.00 1dqcA5 LEU 13 HA -0.24 0.22 0.85 -0.75 4.35 4.43 1dqcA5 LEU 13 HB2 -0.10 -0.01 0.03 -0.04 1.64 1.52 1dqcA5 LEU 13 HB3 -0.06 0.02 0.02 -0.04 1.64 1.58 1dqcA5 LEU 13 HG -0.11 0.01 -0.03 -0.04 1.64 1.47 1dqcA5 LEU 13 HD13 -0.07 -0.00 0.07 -0.04 0.93 0.88 1dqcA5 LEU 13 HD23 -0.71 -0.03 -0.40 -0.04 0.89 -0.29 1dqcA5 ASP 14 H -0.04 0.01 0.02 -0.55 8.40 7.85 1dqcA5 ASP 14 HA -0.01 0.19 0.80 -0.75 4.63 4.85 1dqcA5 ASP 14 HB2 0.01 0.02 0.16 -0.04 2.71 2.85 1dqcA5 ASP 14 HB3 -0.00 -0.01 -0.12 -0.04 2.70 2.53 1dqcA5 ASP 15 H -0.02 0.00 -0.27 -0.55 8.40 7.57 1dqcA5 ASP 15 HA 0.03 -0.11 -0.03 -0.75 4.63 3.75 1dqcA5 ASP 15 HB2 0.06 -0.07 0.18 -0.04 2.71 2.84 1dqcA5 ASP 15 HB3 0.02 -0.11 -0.11 -0.04 2.70 2.46 1dqcA5 GLY 16 H 0.09 0.04 0.29 -0.55 8.43 8.29 1dqcA5 GLY 16 HA2 0.07 -0.05 0.44 -0.51 4.01 3.95 1dqcA5 GLY 16 HA3 0.05 0.11 0.51 -0.51 4.01 4.16 1dqcA5 PRO 17 HA 0.39 0.01 0.67 -0.51 4.44 5.00 1dqcA5 PRO 17 HB2 -0.24 0.01 0.05 -0.04 2.28 2.06 1dqcA5 PRO 17 HB3 0.29 0.01 0.12 -0.04 2.02 2.39 1dqcA5 PRO 17 HG2 -0.05 0.04 0.18 -0.04 2.03 2.16 1dqcA5 PRO 17 HG3 0.01 0.04 0.12 -0.04 2.03 2.15 1dqcA5 PRO 17 HD2 0.03 0.11 0.25 -0.04 3.68 4.03 1dqcA5 PRO 17 HD3 0.06 0.09 0.20 -0.04 3.65 3.96 1dqcA5 ASN 18 H 0.32 0.58 0.43 -0.55 8.53 9.31 1dqcA5 ASN 18 HA 0.04 0.16 0.93 -0.75 4.76 5.13 1dqcA5 ASN 18 HB2 0.13 -0.03 0.02 -0.04 2.88 2.96 1dqcA5 ASN 18 HB3 0.08 0.06 -0.03 -0.04 2.79 2.86 1dqcA5 ASN 18 HD21 0.06 0.01 -0.19 -0.04 7.03 6.86 1dqcA5 ASN 18 HD22 0.03 0.02 -0.12 -0.04 7.74 7.63 1dqcA5 VAL 19 H 0.02 0.13 0.15 -0.55 8.24 7.99 1dqcA5 VAL 19 HA -0.03 -0.04 0.42 -0.75 4.13 3.72 1dqcA5 VAL 19 HB 0.06 -0.05 0.15 -0.04 2.12 2.24 1dqcA5 VAL 19 HG13 0.02 0.01 -0.01 -0.04 0.97 0.95 1dqcA5 VAL 19 HG23 0.15 0.04 0.01 -0.04 0.95 1.11 1dqcA5 ASN 20 H -0.58 0.07 0.20 -0.55 8.53 7.67 1dqcA5 ASN 20 HA -1.41 0.12 0.53 -0.75 4.76 3.25 1dqcA5 ASN 20 HB2 -1.64 -0.07 0.07 -0.04 2.88 1.20 1dqcA5 ASN 20 HB3 -1.18 -0.03 0.19 -0.04 2.79 1.73 1dqcA5 ASN 20 HD21 -0.25 -0.01 -0.08 -0.04 7.03 6.65 1dqcA5 ASN 20 HD22 0.06 0.27 -0.34 -0.04 7.74 7.70 1dqcA5 LEU 21 H -0.06 0.13 0.17 -0.55 8.37 8.07 1dqcA5 LEU 21 HA -0.06 0.24 0.87 -0.75 4.35 4.64 1dqcA5 LEU 21 HB2 0.33 0.02 0.08 -0.04 1.64 2.02 1dqcA5 LEU 21 HB3 -0.07 -0.01 0.17 -0.04 1.64 1.69 1dqcA5 LEU 21 HG 0.07 0.02 -0.02 -0.04 1.64 1.66 1dqcA5 LEU 21 HD13 -0.02 0.01 0.02 -0.04 0.93 0.89 1dqcA5 LEU 21 HD23 -0.00 0.01 -0.45 -0.04 0.89 0.40 1dqcA5 TYR 22 H 0.17 0.06 0.04 -0.55 8.29 8.01 1dqcA5 TYR 22 HA 0.05 0.07 0.77 -0.75 4.56 4.70 1dqcA5 TYR 22 HB2 0.17 -0.01 0.05 -0.04 3.06 3.22 1dqcA5 TYR 22 HB3 0.05 0.04 0.18 -0.04 2.98 3.21 1dqcA5 TYR 22 HD2 0.08 -0.13 -0.14 -0.04 7.15 6.91 1dqcA5 TYR 22 HE2 0.03 0.02 -0.01 -0.04 6.85 6.85 1dqcA5 SER 23 H 0.06 0.21 -0.02 -0.55 8.46 8.16 1dqcA5 SER 23 HA 0.12 0.08 0.38 -0.75 4.49 4.33 1dqcA5 SER 23 HB2 0.15 -0.10 -0.44 -0.04 3.95 3.51 1dqcA5 SER 23 HB3 0.09 -0.05 -0.06 -0.04 3.93 3.86 1dqcA5 CYS 24 H 0.17 0.06 -0.16 -0.55 8.50 8.03 1dqcA5 CYS 24 HA 0.63 0.20 0.75 -0.75 4.58 5.40 1dqcA5 CYS 24 HB2 0.21 0.23 -0.13 -0.04 2.97 3.25 1dqcA5 CYS 24 HB3 0.26 -0.02 -0.12 -0.04 2.97 3.05 1dqcA5 CYS 25 H 0.30 0.07 -0.10 -0.55 8.50 8.22 1dqcA5 CYS 25 HA 0.27 0.23 0.77 -0.75 4.58 5.10 1dqcA5 CYS 25 HB2 0.53 0.08 -0.09 -0.04 2.97 3.44 1dqcA5 CYS 25 HB3 0.47 0.03 -0.04 -0.04 2.97 3.40 1dqcA5 SER 26 H 0.23 -0.01 0.10 -0.55 8.46 8.24 1dqcA5 SER 26 HA 0.20 0.34 0.90 -0.75 4.49 5.18 1dqcA5 SER 26 HB2 0.10 -0.10 -0.12 -0.04 3.95 3.79 1dqcA5 SER 26 HB3 0.05 0.08 -0.45 -0.04 3.93 3.57 1dqcA5 PHE 27 H 0.09 0.33 0.15 -0.55 8.34 8.36 1dqcA5 PHE 27 HA -0.83 0.02 0.70 -0.75 4.62 3.76 1dqcA5 PHE 27 HB2 -0.28 -0.05 0.03 -0.04 3.15 2.81 1dqcA5 PHE 27 HB3 -0.12 -0.03 -0.06 -0.04 3.06 2.82 1dqcA5 PHE 27 HD2 0.01 0.19 -0.05 -0.04 7.28 7.39 1dqcA5 PHE 27 HE2 0.03 0.04 -0.15 -0.04 7.38 7.26 1dqcA5 PHE 27 HZ 0.02 0.01 -0.07 -0.04 7.32 7.24 1dqcA5 TYR 28 H 0.19 0.39 0.13 -0.55 8.29 8.44 1dqcA5 TYR 28 HA -0.29 0.15 0.58 -0.75 4.56 4.24 1dqcA5 TYR 28 HB2 0.05 0.16 -0.02 -0.04 3.06 3.21 1dqcA5 TYR 28 HB3 -0.03 -0.03 -0.17 -0.04 2.98 2.70 1dqcA5 TYR 28 HD2 -0.13 0.16 -0.48 -0.04 7.15 6.66 1dqcA5 TYR 28 HE2 -0.07 0.02 -0.05 -0.04 6.85 6.71 1dqcA5 ASN 29 H -0.17 0.37 -0.27 -0.55 8.53 7.92 1dqcA5 ASN 29 HA 0.35 0.07 0.75 -0.75 4.76 5.17 1dqcA5 ASN 29 HB2 -0.27 0.12 0.10 -0.04 2.88 2.79 1dqcA5 ASN 29 HB3 -0.02 -0.25 0.36 -0.04 2.79 2.84 1dqcA5 ASN 29 HD21 -0.15 -0.06 -0.02 -0.04 7.03 6.76 1dqcA5 ASN 29 HD22 -0.13 -0.00 -0.08 -0.04 7.74 7.49 1dqcA5 CYS 30 H 0.19 0.32 -0.11 -0.55 8.50 8.36 1dqcA5 CYS 30 HA 0.02 0.14 0.26 -0.75 4.58 4.25 1dqcA5 CYS 30 HB2 0.08 0.38 -0.08 -0.04 2.97 3.30 1dqcA5 CYS 30 HB3 0.00 -0.16 -0.19 -0.04 2.97 2.59 1dqcA5 HIS 31 H -0.27 0.52 0.07 -0.55 8.41 8.19 1dqcA5 HIS 31 HA 0.01 -0.07 0.64 -0.75 4.63 4.46 1dqcA5 HIS 31 HB2 0.01 -0.02 0.06 -0.04 3.26 3.28 1dqcA5 HIS 31 HB3 0.02 0.08 -0.29 -0.04 3.20 2.96 1dqcA5 HIS 31 HD2 -0.01 -0.03 0.06 -0.04 6.97 6.94 1dqcA5 HIS 31 HE1 -0.06 -0.15 -0.11 -0.04 7.75 7.39 1dqcA5 LYS 32 H -0.00 0.11 0.10 -0.55 8.42 8.07 1dqcA5 LYS 32 HA -0.02 0.05 0.34 -0.75 4.32 3.94 1dqcA5 LYS 32 HB2 0.03 -0.07 -0.35 -0.04 1.87 1.45 1dqcA5 LYS 32 HB3 -0.07 0.23 0.45 -0.04 1.79 2.35 1dqcA5 LYS 32 HG2 -0.01 0.02 0.13 -0.04 1.46 1.55 1dqcA5 LYS 32 HG3 -0.00 -0.02 0.09 -0.04 1.46 1.49 1dqcA5 LYS 32 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1dqcA5 LYS 32 HD3 0.04 0.02 -0.00 -0.04 1.68 1.69 1dqcA5 LYS 32 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1dqcA5 LYS 32 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1dqcA5 CYS 33 H -0.06 0.02 -0.03 -0.55 8.50 7.88 1dqcA5 CYS 33 HA -0.03 -0.03 0.29 -0.75 4.58 4.06 1dqcA5 CYS 33 HB2 -0.00 -0.08 -0.44 -0.04 2.97 2.40 1dqcA5 CYS 33 HB3 -0.03 0.21 0.18 -0.04 2.97 3.29 1dqcA5 LEU 34 H -0.32 -0.07 -1.06 -0.55 8.37 6.37 1dqcA5 LEU 34 HA -0.15 0.11 0.93 -0.75 4.35 4.48 1dqcA5 LEU 34 HB2 -0.37 0.13 -0.03 -0.04 1.64 1.33 1dqcA5 LEU 34 HB3 -1.43 -0.00 0.14 -0.04 1.64 0.31 1dqcA5 LEU 34 HG -0.17 0.01 0.00 -0.04 1.64 1.45 1dqcA5 LEU 34 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 1dqcA5 LEU 34 HD23 -0.10 -0.03 -0.21 -0.04 0.89 0.51 1dqcA5 ALA 35 H -0.03 0.06 0.17 -0.55 8.40 8.05 1dqcA5 ALA 35 HA 0.01 0.24 0.19 -0.75 4.34 4.03 1dqcA5 ALA 35 HB3 -0.14 -0.01 -0.22 -0.04 1.41 1.00 1dqcA5 ARG 36 H 0.16 0.89 0.18 -0.55 8.46 9.14 1dqcA5 ARG 36 HA -0.07 0.05 0.51 -0.75 4.34 4.08 1dqcA5 ARG 36 HB2 0.07 0.13 0.15 -0.04 1.90 2.22 1dqcA5 ARG 36 HB3 -0.08 -0.02 0.01 -0.04 1.80 1.66 1dqcA5 ARG 36 HG2 -0.05 0.01 -0.04 -0.04 1.67 1.54 1dqcA5 ARG 36 HG3 -0.03 -0.01 -0.00 -0.04 1.67 1.59 1dqcA5 ARG 36 HD2 0.11 0.00 -0.05 -0.04 3.22 3.24 1dqcA5 ARG 36 HD3 -0.17 0.02 -0.01 -0.04 3.22 3.01 1dqcA5 LEU 37 H -0.16 0.15 0.16 -0.55 8.37 7.97 1dqcA5 LEU 37 HA -0.29 0.41 0.61 -0.75 4.35 4.32 1dqcA5 LEU 37 HB2 -0.24 -0.04 0.14 -0.04 1.64 1.47 1dqcA5 LEU 37 HB3 -0.22 -0.04 -0.10 -0.04 1.64 1.25 1dqcA5 LEU 37 HG -0.24 0.02 -0.12 -0.04 1.64 1.25 1dqcA5 LEU 37 HD13 -0.39 0.00 -0.01 -0.04 0.93 0.49 1dqcA5 LEU 37 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.62 1dqcA5 GLU 38 H -0.68 0.28 0.13 -0.55 8.60 7.78 1dqcA5 GLU 38 HA -0.04 0.09 0.65 -0.75 4.29 4.23 1dqcA5 GLU 38 HB2 -0.01 -0.13 0.08 -0.04 2.09 1.98 1dqcA5 GLU 38 HB3 0.16 0.09 -0.00 -0.04 1.99 2.20 1dqcA5 GLU 38 HG2 -0.95 0.07 -0.08 -0.04 2.34 1.33 1dqcA5 GLU 38 HG3 0.25 0.05 -0.05 -0.04 2.34 2.55 1dqcA5 ASN 39 H 0.09 0.13 0.10 -0.55 8.53 8.30 1dqcA5 ASN 39 HA 0.20 0.11 0.50 -0.75 4.76 4.81 1dqcA5 ASN 39 HB2 0.08 0.08 0.01 -0.04 2.88 3.02 1dqcA5 ASN 39 HB3 0.11 -0.07 0.10 -0.04 2.79 2.88 1dqcA5 ASN 39 HD21 0.28 0.04 -0.01 -0.04 7.03 7.30 1dqcA5 ASN 39 HD22 0.12 0.01 0.02 -0.04 7.74 7.85 1dqcA5 CYS 40 H 0.06 0.06 0.07 -0.55 8.50 8.15 1dqcA5 CYS 40 HA 0.02 0.19 0.61 -0.75 4.58 4.64 1dqcA5 CYS 40 HB2 -0.01 -0.10 0.04 -0.04 2.97 2.86 1dqcA5 CYS 40 HB3 -0.07 -0.10 -0.05 -0.04 2.97 2.70 1dqcA5 PRO 41 HA -0.03 0.12 0.40 -0.51 4.44 4.43 1dqcA5 PRO 41 HB2 -0.07 0.06 -0.04 -0.04 2.28 2.19 1dqcA5 PRO 41 HB3 -0.04 0.05 0.09 -0.04 2.02 2.07 1dqcA5 PRO 41 HG2 -0.16 -0.02 -0.01 -0.04 2.03 1.80 1dqcA5 PRO 41 HG3 -0.11 0.10 0.05 -0.04 2.03 2.02 1dqcA5 PRO 41 HD2 -0.11 0.03 0.07 -0.04 3.68 3.63 1dqcA5 PRO 41 HD3 -0.05 0.19 0.16 -0.04 3.65 3.91 1dqcA5 LYS 42 H -0.11 0.06 -0.26 -0.55 8.42 7.55 1dqcA5 LYS 42 HA -0.06 0.08 0.34 -0.75 4.32 3.94 1dqcA5 LYS 42 HB2 -0.04 -0.01 0.10 -0.04 1.87 1.87 1dqcA5 LYS 42 HB3 -0.04 0.30 -0.14 -0.04 1.79 1.87 1dqcA5 LYS 42 HG2 -0.12 -0.08 -0.10 -0.04 1.46 1.11 1dqcA5 LYS 42 HG3 -0.06 0.02 0.06 -0.04 1.46 1.43 1dqcA5 LYS 42 HD2 -0.04 0.10 -0.18 -0.04 1.69 1.54 1dqcA5 LYS 42 HD3 -0.06 -0.04 -0.13 -0.04 1.68 1.41 1dqcA5 LYS 42 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1dqcA5 LYS 42 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1dqcA5 GLY 43 H -0.08 0.12 0.03 -0.55 8.43 7.97 1dqcA5 GLY 43 HA2 -0.08 0.03 0.34 -0.51 4.01 3.79 1dqcA5 GLY 43 HA3 -0.06 0.17 0.70 -0.51 4.01 4.31 1dqcA5 LEU 44 H -0.09 0.06 0.08 -0.55 8.37 7.87 1dqcA5 LEU 44 HA -0.19 0.16 0.68 -0.75 4.35 4.25 1dqcA5 LEU 44 HB2 -0.21 -0.17 -0.19 -0.04 1.64 1.03 1dqcA5 LEU 44 HB3 -0.24 0.07 -0.21 -0.04 1.64 1.20 1dqcA5 LEU 44 HG -0.75 0.31 -0.52 -0.04 1.64 0.64 1dqcA5 LEU 44 HD13 -0.48 0.01 -0.17 -0.04 0.93 0.26 1dqcA5 LEU 44 HD23 -1.52 -0.01 -0.24 -0.04 0.89 -0.93 1dqcA5 HIS 45 H -0.00 0.53 0.02 -0.55 8.41 8.42 1dqcA5 HIS 45 HA 0.03 0.19 0.82 -0.75 4.63 4.92 1dqcA5 HIS 45 HB2 -0.03 -0.15 -0.12 -0.04 3.26 2.91 1dqcA5 HIS 45 HB3 -0.11 0.17 -0.10 -0.04 3.20 3.12 1dqcA5 HIS 45 HD2 0.06 0.15 -0.06 -0.04 6.97 7.07 1dqcA5 HIS 45 HE1 -1.18 0.08 0.10 -0.04 7.75 6.70 1dqcA5 TYR 46 H -1.21 0.08 -0.05 -0.55 8.29 6.55 1dqcA5 TYR 46 HA 0.03 0.19 0.72 -0.75 4.56 4.75 1dqcA5 TYR 46 HB2 0.19 -0.02 -0.05 -0.04 3.06 3.14 1dqcA5 TYR 46 HB3 -0.03 0.11 -0.22 -0.04 2.98 2.81 1dqcA5 TYR 46 HD2 -0.16 -0.08 -0.67 -0.04 7.15 6.21 1dqcA5 TYR 46 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.78 1dqcA5 ASN 47 H 0.18 1.01 0.34 -0.55 8.53 9.51 1dqcA5 ASN 47 HA 0.12 0.28 0.95 -0.75 4.76 5.36 1dqcA5 ASN 47 HB2 0.05 0.01 -0.36 -0.04 2.88 2.54 1dqcA5 ASN 47 HB3 0.02 -0.19 -0.13 -0.04 2.79 2.44 1dqcA5 ASN 47 HD21 0.15 0.12 -0.05 -0.04 7.03 7.20 1dqcA5 ASN 47 HD22 0.12 -0.37 -0.05 -0.04 7.74 7.39 1dqcA5 ALA 48 H 0.15 0.32 0.16 -0.55 8.40 8.48 1dqcA5 ALA 48 HA -0.17 0.15 0.53 -0.75 4.34 4.09 1dqcA5 ALA 48 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 1dqcA5 TYR 49 H 0.15 0.11 -0.01 -0.55 8.29 7.99 1dqcA5 TYR 49 HA -0.03 0.16 0.48 -0.75 4.56 4.41 1dqcA5 TYR 49 HB2 -0.00 0.01 0.08 -0.04 3.06 3.11 1dqcA5 TYR 49 HB3 -0.00 -0.01 0.01 -0.04 2.98 2.93 1dqcA5 TYR 49 HD2 -0.00 -0.00 -0.02 -0.04 7.15 7.08 1dqcA5 TYR 49 HE2 -0.00 -0.00 0.00 -0.04 6.85 6.81 1dqcA5 LEU 50 H -0.06 -0.01 -0.86 -0.55 8.37 6.89 1dqcA5 LEU 50 HA -0.24 0.22 0.63 -0.75 4.35 4.20 1dqcA5 LEU 50 HB2 -0.03 -0.09 -0.18 -0.04 1.64 1.30 1dqcA5 LEU 50 HB3 -0.07 0.03 0.03 -0.04 1.64 1.59 1dqcA5 LEU 50 HG -0.09 -0.11 -0.94 -0.04 1.64 0.46 1dqcA5 LEU 50 HD13 0.08 -0.01 -0.14 -0.04 0.93 0.82 1dqcA5 LEU 50 HD23 -0.24 0.02 0.03 -0.04 0.89 0.66 1dqcA5 LYS 51 H -0.21 0.12 -0.18 -0.55 8.42 7.60 1dqcA5 LYS 51 HA -0.69 0.02 0.34 -0.75 4.32 3.24 1dqcA5 LYS 51 HB2 -0.17 -0.04 0.16 -0.04 1.87 1.78 1dqcA5 LYS 51 HB3 -0.20 0.02 -0.05 -0.04 1.79 1.52 1dqcA5 LYS 51 HG2 -0.11 -0.07 -0.80 -0.04 1.46 0.44 1dqcA5 LYS 51 HG3 -0.06 0.07 -0.06 -0.04 1.46 1.37 1dqcA5 LYS 51 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.52 1dqcA5 LYS 51 HD3 -0.05 -0.02 -0.07 -0.04 1.68 1.51 1dqcA5 LYS 51 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1dqcA5 LYS 51 HE3 0.02 -0.01 0.07 -0.04 2.99 3.04 1dqcA5 VAL 52 H -0.08 -0.01 -0.58 -0.55 8.24 7.02 1dqcA5 VAL 52 HA 0.07 0.19 0.78 -0.75 4.13 4.42 1dqcA5 VAL 52 HB 0.00 -0.13 0.17 -0.04 2.12 2.11 1dqcA5 VAL 52 HG13 -0.02 0.07 -0.20 -0.04 0.97 0.78 1dqcA5 VAL 52 HG23 -0.02 -0.07 -0.23 -0.04 0.95 0.59 1dqcA5 CYS 53 H 0.02 0.18 0.16 -0.55 8.50 8.31 1dqcA5 CYS 53 HA 0.06 0.12 1.17 -0.75 4.58 5.18 1dqcA5 CYS 53 HB2 0.03 -0.02 0.09 -0.04 2.97 3.03 1dqcA5 CYS 53 HB3 -0.04 -0.14 -0.05 -0.04 2.97 2.69 1dqcA5 ASP 54 H 0.00 0.62 0.10 -0.55 8.40 8.58 1dqcA5 ASP 54 HA -0.18 0.15 0.77 -0.75 4.63 4.61 1dqcA5 ASP 54 HB2 0.02 0.04 -0.35 -0.04 2.71 2.38 1dqcA5 ASP 54 HB3 0.05 0.02 -0.10 -0.04 2.70 2.62 1dqcA5 TRP 55 H -0.14 0.15 0.15 -0.55 7.97 7.59 1dqcA5 TRP 55 HA 0.01 0.15 0.44 -0.75 4.62 4.47 1dqcA5 TRP 55 HB2 -0.00 -0.04 0.11 -0.04 3.23 3.25 1dqcA5 TRP 55 HB3 -0.01 -0.03 0.11 -0.04 3.23 3.26 1dqcA5 TRP 55 HD1 0.01 -0.01 0.07 -0.04 7.22 7.25 1dqcA5 TRP 55 HE1 0.00 0.03 0.03 -0.04 10.20 10.23 1dqcA5 TRP 55 HE3 -0.01 -0.03 0.14 -0.04 7.59 7.66 1dqcA5 TRP 55 HZ2 0.00 0.00 0.02 -0.04 7.44 7.42 1dqcA5 TRP 55 HZ3 -0.01 0.05 0.09 -0.04 7.13 7.21 1dqcA5 TRP 55 HH2 -0.00 0.02 0.04 -0.04 7.19 7.20 1dqcA5 PRO 56 HA -0.14 0.17 0.43 -0.51 4.44 4.39 1dqcA5 PRO 56 HB2 -0.03 0.07 -0.03 -0.04 2.28 2.25 1dqcA5 PRO 56 HB3 0.02 0.09 0.06 -0.04 2.02 2.15 1dqcA5 PRO 56 HG2 0.12 0.03 0.08 -0.04 2.03 2.21 1dqcA5 PRO 56 HG3 0.14 0.11 0.06 -0.04 2.03 2.30 1dqcA5 PRO 56 HD2 0.55 0.08 0.27 -0.04 3.68 4.53 1dqcA5 PRO 56 HD3 0.30 0.20 0.21 -0.04 3.65 4.31 1dqcA5 SER 57 H 0.13 0.11 -0.14 -0.55 8.46 8.02 1dqcA5 SER 57 HA -0.02 0.13 0.40 -0.75 4.49 4.24 1dqcA5 SER 57 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 1dqcA5 SER 57 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.94 1dqcA5 LYS 58 H 0.08 0.05 -0.79 -0.55 8.42 7.20 1dqcA5 LYS 58 HA 0.02 0.23 0.83 -0.75 4.32 4.65 1dqcA5 LYS 58 HB2 0.15 -0.06 -0.00 -0.04 1.87 1.91 1dqcA5 LYS 58 HB3 0.08 0.03 -0.07 -0.04 1.79 1.79 1dqcA5 LYS 58 HG2 0.03 0.17 -0.51 -0.04 1.46 1.11 1dqcA5 LYS 58 HG3 0.12 -0.09 -0.20 -0.04 1.46 1.25 1dqcA5 LYS 58 HD2 0.11 -0.02 -0.05 -0.04 1.69 1.68 1dqcA5 LYS 58 HD3 0.05 0.04 -0.05 -0.04 1.68 1.67 1dqcA5 LYS 58 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.83 1dqcA5 LYS 58 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1dqcA5 ALA 59 H 0.07 0.49 0.01 -0.55 8.40 8.41 1dqcA5 ALA 59 HA 0.04 -0.12 0.28 -0.75 4.34 3.79 1dqcA5 ALA 59 HB3 0.06 0.11 -0.11 -0.04 1.41 1.42 1dqcA5 GLY 60 H -0.12 -0.01 -0.87 -0.55 8.43 6.88 1dqcA5 GLY 60 HA2 -0.11 -0.01 0.25 -0.51 4.01 3.63 1dqcA5 GLY 60 HA3 -0.05 0.06 0.36 -0.51 4.01 3.87 1dqcA5 CYS 61 H -0.10 0.17 0.01 -0.55 8.50 8.03 1dqcA5 CYS 61 HA 0.12 0.11 0.68 -0.75 4.58 4.72 1dqcA5 CYS 61 HB2 -0.81 0.09 -0.23 -0.04 2.97 1.98 1dqcA5 CYS 61 HB3 -0.19 -0.01 0.08 -0.04 2.97 2.81 1dqcA5 THR 62 H 0.11 0.20 0.02 -0.55 8.28 8.06 1dqcA5 THR 62 HA 0.01 0.24 0.81 -0.75 4.39 4.69 1dqcA5 THR 62 HB 0.00 0.02 0.14 -0.04 4.32 4.44 1dqcA5 THR 62 HG23 0.01 0.03 -0.23 -0.04 1.22 0.98 1dqcA5 SER 63 H 0.09 0.12 -0.25 -0.55 8.46 7.88 1dqcA5 SER 63 HA -0.08 0.16 0.58 -0.75 4.49 4.39 1dqcA5 SER 63 HB2 0.06 0.14 -0.16 -0.04 3.95 3.96 1dqcA5 SER 63 HB3 -0.02 -0.36 -0.44 -0.04 3.93 3.07 1dqcA5 VAL 64 H -0.26 0.41 0.19 -0.55 8.24 8.02 1dqcA5 VAL 64 HA -0.07 0.04 0.26 -0.75 4.13 3.61 1dqcA5 VAL 64 HB -0.09 -0.02 0.06 -0.04 2.12 2.03 1dqcA5 VAL 64 HG13 -0.29 0.01 0.14 -0.04 0.97 0.78 1dqcA5 VAL 64 HG23 -0.36 0.10 0.13 -0.04 0.95 0.79 1dqcA5 ASN 65 H -0.02 -0.11 -0.87 -0.55 8.53 6.99 1dqcA5 ASN 65 HA 0.04 0.12 0.68 -0.75 4.76 4.85 1dqcA5 ASN 65 HB2 0.10 0.03 -0.18 -0.04 2.88 2.78 1dqcA5 ASN 65 HB3 0.10 -0.14 -0.77 -0.04 2.79 1.94 1dqcA5 ASN 65 HD21 0.09 0.00 -0.01 -0.04 7.03 7.06 1dqcA5 ASN 65 HD22 0.07 0.05 0.03 -0.04 7.74 7.85 1dqcA5 LYS 66 H 0.05 0.20 0.06 -0.55 8.42 8.18 1dqcA5 LYS 66 HA 0.11 0.19 0.65 -0.75 4.32 4.52 1dqcA5 LYS 66 HB2 0.05 0.01 0.03 -0.04 1.87 1.92 1dqcA5 LYS 66 HB3 0.07 -0.02 0.07 -0.04 1.79 1.87 1dqcA5 LYS 66 HG2 0.04 -0.02 -0.04 -0.04 1.46 1.39 1dqcA5 LYS 66 HG3 0.07 0.01 -0.07 -0.04 1.46 1.43 1dqcA5 LYS 66 HD2 0.04 0.02 -0.80 -0.04 1.69 0.91 1dqcA5 LYS 66 HD3 0.02 -0.03 -0.18 -0.04 1.68 1.46 1dqcA5 LYS 66 HE2 0.01 0.05 -0.39 -0.04 2.99 2.61 1dqcA5 LYS 66 HE3 0.01 -0.07 -0.13 -0.04 2.99 2.77 1dqcA5 GLU 67 H 0.04 0.10 -0.24 -0.55 8.60 7.95 1dqcA5 GLU 67 HA -0.17 0.15 0.75 -0.75 4.29 4.27 1dqcA5 GLU 67 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 1dqcA5 GLU 67 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 1dqcA5 GLU 67 HG2 0.10 0.02 -0.01 -0.04 2.34 2.40 1dqcA5 GLU 67 HG3 0.08 0.15 -0.80 -0.04 2.34 1.73 1dqcA5 CYS 68 H -0.84 0.21 -0.04 -0.55 8.50 7.29 1dqcA5 CYS 68 HA 0.07 0.23 0.55 -0.75 4.58 4.68 1dqcA5 CYS 68 HB2 0.25 0.12 0.10 -0.04 2.97 3.40 1dqcA5 CYS 68 HB3 0.09 -0.06 -0.45 -0.04 2.97 2.51 1dqcA5 HIS 69 H -0.55 0.15 0.01 -0.55 8.41 7.48 1dqcA5 HIS 69 HA -0.15 0.13 0.50 -0.75 4.63 4.36 1dqcA5 HIS 69 HB2 -0.03 0.05 0.06 -0.04 3.26 3.30 1dqcA5 HIS 69 HB3 -0.06 0.04 0.17 -0.04 3.20 3.32 1dqcA5 HIS 69 HD2 0.05 0.05 0.04 -0.04 6.97 7.06 1dqcA5 HIS 69 HE1 0.17 0.49 0.04 -0.04 7.75 8.40 1dqcA5 LEU 70 H -0.03 0.06 -0.97 -0.55 8.37 6.88 1dqcA5 LEU 70 HA -0.28 0.10 0.56 -0.75 4.35 3.98 1dqcA5 LEU 70 HB2 -0.02 0.02 0.08 -0.04 1.64 1.68 1dqcA5 LEU 70 HB3 -0.05 0.12 -0.02 -0.04 1.64 1.64 1dqcA5 LEU 70 HG 0.03 -0.18 -0.54 -0.04 1.64 0.91 1dqcA5 LEU 70 HD13 0.04 0.02 -0.11 -0.04 0.93 0.83 1dqcA5 LEU 70 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1dqcA5 TRP 71 H -0.77 0.13 0.03 -0.55 7.97 6.81 1dqcA5 TRP 71 HA 0.01 0.23 0.86 -0.75 4.62 4.97 1dqcA5 TRP 71 HB2 0.01 0.01 0.02 -0.04 3.23 3.24 1dqcA5 TRP 71 HB3 0.01 -0.01 -0.11 -0.04 3.23 3.08 1dqcA5 TRP 71 HD1 0.01 -0.03 -1.30 -0.04 7.22 5.86 1dqcA5 TRP 71 HE1 0.00 0.12 -0.08 -0.04 10.20 10.21 1dqcA5 TRP 71 HE3 0.01 -0.00 0.05 -0.04 7.59 7.61 1dqcA5 TRP 71 HZ2 0.01 0.04 -0.07 -0.04 7.44 7.38 1dqcA5 TRP 71 HZ3 0.05 -0.14 -0.02 -0.04 7.13 6.98 1dqcA5 TRP 71 HH2 0.03 -0.03 -0.16 -0.04 7.19 6.99 1dqcA5 LYS 72 H -0.40 -0.08 0.02 -0.55 8.42 7.41 1dqcA5 LYS 72 HA -0.02 0.03 0.34 -0.75 4.32 3.92 1dqcA5 LYS 72 HB2 0.10 0.12 -0.24 -0.04 1.87 1.81 1dqcA5 LYS 72 HB3 0.06 0.05 0.06 -0.04 1.79 1.93 1dqcA5 LYS 72 HG2 -0.04 -0.11 -0.24 -0.04 1.46 1.04 1dqcA5 LYS 72 HG3 0.01 0.03 -0.12 -0.04 1.46 1.34 1dqcA5 LYS 72 HD2 -0.07 -0.00 0.04 -0.04 1.69 1.62 1dqcA5 LYS 72 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.57 1dqcA5 LYS 72 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1dqcA5 LYS 72 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 1dqcA5 THR 73 H 0.18 0.14 0.32 -0.55 8.28 8.37 1dqcA5 THR 73 HA 0.11 0.02 0.23 -0.75 4.39 4.00 1dqcA5 THR 73 HB 0.41 0.16 -0.61 -0.04 4.32 4.24 1dqcA5 THR 73 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22