============================================================================= 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 -11.350 0.822 -3.592 -99.200 -91.000 PHE 4 1.000 -11.462 4.108 2.123 -99.200 -91.000 TYR 9 0.840 -5.168 7.738 8.938 -99.200 -91.000 TYR 22 0.840 -4.307 6.481 -2.483 -99.200 -91.000 PHE 27 1.000 1.212 -4.129 3.651 -99.200 -91.000 TYR 28 0.840 -1.394 2.999 1.741 -99.200 -91.000 HIS 31 0.900 -5.852 -3.983 13.594 -99.200 -91.000 HIS 45 0.900 9.501 0.057 -4.630 -99.200 -91.000 TYR 46 0.840 3.478 -1.238 -3.239 -99.200 -91.000 TYR 49 0.840 0.926 -13.033 -6.930 -99.200 -91.000 TRP 55 1.040 14.021 -8.922 -5.914 -99.200 -91.000 TRP6 55 1.020 16.020 -7.751 -5.303 -99.200 -91.000 HIS 69 0.900 12.006 7.613 -0.420 -99.200 -91.000 TRP 71 1.040 4.040 11.546 1.271 -99.200 -91.000 TRP6 71 1.020 4.521 10.078 3.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA2 TYR 1 HA 0.02 -0.05 0.17 -0.75 4.56 3.95 1dqcA2 TYR 1 HB2 0.01 -0.04 -0.05 -0.04 3.06 2.95 1dqcA2 TYR 1 HB3 0.03 0.01 0.03 -0.04 2.98 3.01 1dqcA2 TYR 1 HD2 0.07 -0.10 -0.21 -0.04 7.15 6.87 1dqcA2 TYR 1 HE2 0.23 0.02 -0.07 -0.04 6.85 6.98 1dqcA2 LEU 2 H 0.09 0.10 -0.01 -0.55 8.37 8.01 1dqcA2 LEU 2 HA -0.11 0.20 0.89 -0.75 4.35 4.58 1dqcA2 LEU 2 HB2 -0.04 -0.02 -0.02 -0.04 1.64 1.52 1dqcA2 LEU 2 HB3 -0.07 -0.03 0.21 -0.04 1.64 1.71 1dqcA2 LEU 2 HG -0.08 -0.06 0.03 -0.04 1.64 1.50 1dqcA2 LEU 2 HD13 -0.16 0.03 0.06 -0.04 0.93 0.82 1dqcA2 LEU 2 HD23 -0.23 0.05 -0.04 -0.04 0.89 0.63 1dqcA2 ALA 3 H -0.09 0.18 -0.20 -0.55 8.40 7.74 1dqcA2 ALA 3 HA -0.22 0.13 0.63 -0.75 4.34 4.12 1dqcA2 ALA 3 HB3 0.11 0.01 0.07 -0.04 1.41 1.56 1dqcA2 PHE 4 H 0.04 0.04 0.15 -0.55 8.34 8.02 1dqcA2 PHE 4 HA 0.03 0.00 0.36 -0.75 4.62 4.26 1dqcA2 PHE 4 HB2 0.04 -0.35 0.27 -0.04 3.15 3.08 1dqcA2 PHE 4 HB3 0.06 0.09 0.13 -0.04 3.06 3.29 1dqcA2 PHE 4 HD2 0.09 -0.27 -0.08 -0.04 7.28 6.97 1dqcA2 PHE 4 HE2 0.18 -0.09 -0.06 -0.04 7.38 7.36 1dqcA2 PHE 4 HZ 0.09 -0.02 -0.03 -0.04 7.32 7.32 1dqcA2 ARG 5 H 0.37 -0.07 0.23 -0.55 8.46 8.44 1dqcA2 ARG 5 HA 0.07 0.21 0.53 -0.75 4.34 4.39 1dqcA2 ARG 5 HB2 0.03 0.13 -0.40 -0.04 1.90 1.62 1dqcA2 ARG 5 HB3 0.07 -0.04 -0.05 -0.04 1.80 1.74 1dqcA2 ARG 5 HG2 0.02 -0.03 0.04 -0.04 1.67 1.66 1dqcA2 ARG 5 HG3 0.03 -0.03 0.21 -0.04 1.67 1.84 1dqcA2 ARG 5 HD2 -0.03 0.09 0.16 -0.04 3.22 3.40 1dqcA2 ARG 5 HD3 -0.03 0.01 0.05 -0.04 3.22 3.22 1dqcA2 CYS 6 H 0.35 0.02 0.20 -0.55 8.50 8.52 1dqcA2 CYS 6 HA 0.09 0.24 0.72 -0.75 4.58 4.87 1dqcA2 CYS 6 HB2 0.04 -0.09 -0.23 -0.04 2.97 2.65 1dqcA2 CYS 6 HB3 0.17 0.16 0.03 -0.04 2.97 3.29 1dqcA2 GLY 7 H 0.25 0.08 -0.11 -0.55 8.43 8.11 1dqcA2 GLY 7 HA2 0.05 0.13 0.23 -0.51 4.01 3.90 1dqcA2 GLY 7 HA3 -0.28 0.17 0.69 -0.51 4.01 4.08 1dqcA2 ARG 8 H -0.55 0.24 0.14 -0.55 8.46 7.74 1dqcA2 ARG 8 HA -0.08 0.08 0.35 -0.75 4.34 3.94 1dqcA2 ARG 8 HB2 -0.24 -0.01 0.13 -0.04 1.90 1.74 1dqcA2 ARG 8 HB3 -0.29 0.07 -0.01 -0.04 1.80 1.53 1dqcA2 ARG 8 HG2 -0.31 0.04 0.00 -0.04 1.67 1.37 1dqcA2 ARG 8 HG3 -0.28 -0.02 0.10 -0.04 1.67 1.43 1dqcA2 ARG 8 HD2 0.29 -0.03 0.02 -0.04 3.22 3.46 1dqcA2 ARG 8 HD3 -0.10 0.01 0.03 -0.04 3.22 3.12 1dqcA2 TYR 9 H -0.62 0.13 -0.97 -0.55 8.29 6.27 1dqcA2 TYR 9 HA -0.17 0.24 0.61 -0.75 4.56 4.49 1dqcA2 TYR 9 HB2 -0.07 0.04 -0.15 -0.04 3.06 2.84 1dqcA2 TYR 9 HB3 -0.08 0.02 0.06 -0.04 2.98 2.94 1dqcA2 TYR 9 HD2 -0.11 0.11 -0.24 -0.04 7.15 6.88 1dqcA2 TYR 9 HE2 -0.10 0.00 -0.01 -0.04 6.85 6.70 1dqcA2 SER 10 H -0.27 0.48 -0.57 -0.55 8.46 7.55 1dqcA2 SER 10 HA -0.20 0.06 0.67 -0.75 4.49 4.26 1dqcA2 SER 10 HB2 -0.25 0.04 0.21 -0.04 3.95 3.90 1dqcA2 SER 10 HB3 -0.04 0.04 -0.10 -0.04 3.93 3.78 1dqcA2 PRO 11 HA -0.38 0.18 0.45 -0.51 4.44 4.18 1dqcA2 PRO 11 HB2 0.05 0.03 0.06 -0.04 2.28 2.39 1dqcA2 PRO 11 HB3 0.08 0.01 0.03 -0.04 2.02 2.10 1dqcA2 PRO 11 HG2 0.09 0.02 -0.26 -0.04 2.03 1.84 1dqcA2 PRO 11 HG3 0.06 0.14 -0.13 -0.04 2.03 2.05 1dqcA2 PRO 11 HD2 -0.10 0.04 -0.33 -0.04 3.68 3.25 1dqcA2 PRO 11 HD3 -0.17 0.11 -0.63 -0.04 3.65 2.92 1dqcA2 CYS 12 H -0.21 -0.02 -0.85 -0.55 8.50 6.87 1dqcA2 CYS 12 HA 0.12 0.26 0.76 -0.75 4.58 4.96 1dqcA2 CYS 12 HB2 0.06 0.09 0.02 -0.04 2.97 3.10 1dqcA2 CYS 12 HB3 0.04 0.08 -0.31 -0.04 2.97 2.74 1dqcA2 LEU 13 H 0.06 0.17 0.13 -0.55 8.37 8.18 1dqcA2 LEU 13 HA 0.11 0.18 0.88 -0.75 4.35 4.77 1dqcA2 LEU 13 HB2 0.02 0.03 0.05 -0.04 1.64 1.69 1dqcA2 LEU 13 HB3 0.01 0.02 0.07 -0.04 1.64 1.71 1dqcA2 LEU 13 HG 0.05 -0.02 -0.47 -0.04 1.64 1.16 1dqcA2 LEU 13 HD13 -0.15 0.01 -0.04 -0.04 0.93 0.71 1dqcA2 LEU 13 HD23 0.02 -0.01 0.03 -0.04 0.89 0.90 1dqcA2 ASP 14 H 0.04 0.02 0.04 -0.55 8.40 7.96 1dqcA2 ASP 14 HA 0.03 0.09 0.52 -0.75 4.63 4.52 1dqcA2 ASP 14 HB2 0.02 -0.05 -0.15 -0.04 2.71 2.49 1dqcA2 ASP 14 HB3 0.02 0.02 0.18 -0.04 2.70 2.88 1dqcA2 ASP 15 H 0.03 -0.01 -0.06 -0.55 8.40 7.82 1dqcA2 ASP 15 HA 0.06 -0.12 0.07 -0.75 4.63 3.88 1dqcA2 ASP 15 HB2 0.06 0.37 0.01 -0.04 2.71 3.11 1dqcA2 ASP 15 HB3 0.11 0.02 0.09 -0.04 2.70 2.88 1dqcA2 GLY 16 H 0.09 0.15 0.11 -0.55 8.43 8.23 1dqcA2 GLY 16 HA2 0.06 0.02 0.40 -0.51 4.01 3.99 1dqcA2 GLY 16 HA3 0.05 0.15 0.52 -0.51 4.01 4.22 1dqcA2 PRO 17 HA 0.46 -0.02 0.61 -0.51 4.44 4.98 1dqcA2 PRO 17 HB2 -0.35 0.01 -0.03 -0.04 2.28 1.87 1dqcA2 PRO 17 HB3 0.05 0.02 0.09 -0.04 2.02 2.15 1dqcA2 PRO 17 HG2 -0.07 0.05 0.14 -0.04 2.03 2.11 1dqcA2 PRO 17 HG3 -0.06 0.07 0.10 -0.04 2.03 2.11 1dqcA2 PRO 17 HD2 0.02 0.12 0.24 -0.04 3.68 4.02 1dqcA2 PRO 17 HD3 0.05 0.10 0.21 -0.04 3.65 3.97 1dqcA2 ASN 18 H 0.42 0.90 0.44 -0.55 8.53 9.74 1dqcA2 ASN 18 HA 0.08 0.17 0.89 -0.75 4.76 5.15 1dqcA2 ASN 18 HB2 0.14 -0.03 -0.07 -0.04 2.88 2.88 1dqcA2 ASN 18 HB3 0.08 0.05 -0.10 -0.04 2.79 2.78 1dqcA2 ASN 18 HD21 0.13 -0.19 0.16 -0.04 7.03 7.09 1dqcA2 ASN 18 HD22 0.09 0.06 0.17 -0.04 7.74 8.01 1dqcA2 VAL 19 H 0.02 0.19 0.15 -0.55 8.24 8.05 1dqcA2 VAL 19 HA 0.01 -0.03 0.50 -0.75 4.13 3.85 1dqcA2 VAL 19 HB 0.04 0.01 0.10 -0.04 2.12 2.24 1dqcA2 VAL 19 HG13 -0.03 0.02 0.13 -0.04 0.97 1.05 1dqcA2 VAL 19 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 1dqcA2 ASN 20 H -0.52 0.08 0.19 -0.55 8.53 7.74 1dqcA2 ASN 20 HA -1.64 0.08 0.58 -0.75 4.76 3.03 1dqcA2 ASN 20 HB2 -0.99 0.00 0.04 -0.04 2.88 1.89 1dqcA2 ASN 20 HB3 -0.52 -0.15 0.21 -0.04 2.79 2.30 1dqcA2 ASN 20 HD21 -0.33 -0.19 -0.22 -0.04 7.03 6.26 1dqcA2 ASN 20 HD22 -0.57 -0.05 -0.25 -0.04 7.74 6.82 1dqcA2 LEU 21 H -0.99 0.24 0.25 -0.55 8.37 7.33 1dqcA2 LEU 21 HA -0.18 0.18 0.71 -0.75 4.35 4.31 1dqcA2 LEU 21 HB2 -0.76 0.03 0.15 -0.04 1.64 1.02 1dqcA2 LEU 21 HB3 -0.03 0.00 0.11 -0.04 1.64 1.68 1dqcA2 LEU 21 HG -0.27 0.06 -0.19 -0.04 1.64 1.20 1dqcA2 LEU 21 HD13 -0.12 0.02 0.02 -0.04 0.93 0.81 1dqcA2 LEU 21 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 1dqcA2 TYR 22 H -0.64 0.08 0.01 -0.55 8.29 7.20 1dqcA2 TYR 22 HA 0.02 0.08 0.82 -0.75 4.56 4.72 1dqcA2 TYR 22 HB2 0.16 0.03 0.10 -0.04 3.06 3.31 1dqcA2 TYR 22 HB3 0.07 0.03 0.18 -0.04 2.98 3.22 1dqcA2 TYR 22 HD2 0.04 0.05 -0.41 -0.04 7.15 6.79 1dqcA2 TYR 22 HE2 -0.00 0.06 -0.05 -0.04 6.85 6.82 1dqcA2 SER 23 H -0.04 0.26 -0.50 -0.55 8.46 7.63 1dqcA2 SER 23 HA 0.17 0.11 0.55 -0.75 4.49 4.57 1dqcA2 SER 23 HB2 0.28 -0.05 -0.50 -0.04 3.95 3.64 1dqcA2 SER 23 HB3 0.09 -0.01 -0.05 -0.04 3.93 3.92 1dqcA2 CYS 24 H 0.01 0.11 0.00 -0.55 8.50 8.08 1dqcA2 CYS 24 HA 0.16 0.16 0.72 -0.75 4.58 4.86 1dqcA2 CYS 24 HB2 0.02 0.14 -0.24 -0.04 2.97 2.84 1dqcA2 CYS 24 HB3 0.01 -0.02 0.01 -0.04 2.97 2.93 1dqcA2 CYS 25 H 0.10 0.05 -0.02 -0.55 8.50 8.08 1dqcA2 CYS 25 HA 0.39 0.15 0.62 -0.75 4.58 4.98 1dqcA2 CYS 25 HB2 0.02 0.02 0.07 -0.04 2.97 3.04 1dqcA2 CYS 25 HB3 -0.06 0.12 -0.35 -0.04 2.97 2.63 1dqcA2 SER 26 H 0.10 -0.01 0.15 -0.55 8.46 8.15 1dqcA2 SER 26 HA 0.15 0.26 1.06 -0.75 4.49 5.22 1dqcA2 SER 26 HB2 0.02 -0.01 -0.13 -0.04 3.95 3.79 1dqcA2 SER 26 HB3 0.06 -0.02 -0.16 -0.04 3.93 3.76 1dqcA2 PHE 27 H 0.26 0.24 0.10 -0.55 8.34 8.39 1dqcA2 PHE 27 HA -0.29 0.02 0.58 -0.75 4.62 4.18 1dqcA2 PHE 27 HB2 0.06 -0.02 -0.00 -0.04 3.15 3.14 1dqcA2 PHE 27 HB3 0.16 -0.05 -0.02 -0.04 3.06 3.11 1dqcA2 PHE 27 HD2 0.06 0.15 -0.11 -0.04 7.28 7.34 1dqcA2 PHE 27 HE2 0.04 0.00 -0.14 -0.04 7.38 7.23 1dqcA2 PHE 27 HZ 0.02 0.01 -0.07 -0.04 7.32 7.23 1dqcA2 TYR 28 H 0.33 0.23 0.12 -0.55 8.29 8.42 1dqcA2 TYR 28 HA -0.28 0.15 0.53 -0.75 4.56 4.21 1dqcA2 TYR 28 HB2 -0.03 0.06 -0.16 -0.04 3.06 2.90 1dqcA2 TYR 28 HB3 -0.08 0.01 -0.17 -0.04 2.98 2.69 1dqcA2 TYR 28 HD2 -0.19 -0.02 -0.43 -0.04 7.15 6.48 1dqcA2 TYR 28 HE2 -0.14 0.03 -0.05 -0.04 6.85 6.65 1dqcA2 ASN 29 H -0.43 0.85 0.19 -0.55 8.53 8.60 1dqcA2 ASN 29 HA 0.33 -0.02 0.72 -0.75 4.76 5.04 1dqcA2 ASN 29 HB2 -0.32 -0.06 0.00 -0.04 2.88 2.46 1dqcA2 ASN 29 HB3 -0.26 0.25 0.23 -0.04 2.79 2.97 1dqcA2 ASN 29 HD21 0.21 -0.02 -0.04 -0.04 7.03 7.15 1dqcA2 ASN 29 HD22 0.04 -0.00 -0.06 -0.04 7.74 7.68 1dqcA2 CYS 30 H 0.15 0.45 0.12 -0.55 8.50 8.66 1dqcA2 CYS 30 HA 0.02 0.02 0.32 -0.75 4.58 4.20 1dqcA2 CYS 30 HB2 0.07 0.15 -0.10 -0.04 2.97 3.06 1dqcA2 CYS 30 HB3 0.07 -0.22 -0.25 -0.04 2.97 2.53 1dqcA2 HIS 31 H 0.06 0.05 -0.31 -0.55 8.41 7.67 1dqcA2 HIS 31 HA 0.00 -0.00 0.58 -0.75 4.63 4.46 1dqcA2 HIS 31 HB2 -0.01 0.08 -0.28 -0.04 3.26 3.00 1dqcA2 HIS 31 HB3 -0.03 0.28 0.21 -0.04 3.20 3.62 1dqcA2 HIS 31 HD2 -0.03 0.01 0.03 -0.04 6.97 6.94 1dqcA2 HIS 31 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.67 1dqcA2 LYS 32 H -0.02 0.07 0.01 -0.55 8.42 7.93 1dqcA2 LYS 32 HA -0.06 -0.01 0.35 -0.75 4.32 3.84 1dqcA2 LYS 32 HB2 -0.27 -0.03 -0.14 -0.04 1.87 1.39 1dqcA2 LYS 32 HB3 -0.33 0.24 0.08 -0.04 1.79 1.74 1dqcA2 LYS 32 HG2 -0.12 0.02 -0.01 -0.04 1.46 1.31 1dqcA2 LYS 32 HG3 -0.08 0.02 -0.07 -0.04 1.46 1.28 1dqcA2 LYS 32 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.61 1dqcA2 LYS 32 HD3 -0.05 -0.07 0.03 -0.04 1.68 1.55 1dqcA2 LYS 32 HE2 -0.08 -0.02 -0.02 -0.04 2.99 2.83 1dqcA2 LYS 32 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.90 1dqcA2 CYS 33 H -0.01 0.03 0.01 -0.55 8.50 7.98 1dqcA2 CYS 33 HA 0.02 -0.07 0.24 -0.75 4.58 4.01 1dqcA2 CYS 33 HB2 0.02 -0.07 -0.05 -0.04 2.97 2.83 1dqcA2 CYS 33 HB3 -0.01 0.22 -0.29 -0.04 2.97 2.85 1dqcA2 LEU 34 H -0.02 -0.28 -1.25 -0.55 8.37 6.27 1dqcA2 LEU 34 HA -0.03 0.08 0.82 -0.75 4.35 4.46 1dqcA2 LEU 34 HB2 -0.08 0.34 0.02 -0.04 1.64 1.89 1dqcA2 LEU 34 HB3 0.03 -0.09 0.28 -0.04 1.64 1.82 1dqcA2 LEU 34 HG -0.04 -0.05 0.03 -0.04 1.64 1.54 1dqcA2 LEU 34 HD13 -0.10 -0.02 -0.15 -0.04 0.93 0.62 1dqcA2 LEU 34 HD23 -0.12 0.05 0.06 -0.04 0.89 0.84 1dqcA2 ALA 35 H 0.04 0.09 0.11 -0.55 8.40 8.09 1dqcA2 ALA 35 HA -0.03 0.23 0.66 -0.75 4.34 4.44 1dqcA2 ALA 35 HB3 -0.09 0.06 -0.19 -0.04 1.41 1.15 1dqcA2 ARG 36 H -0.08 0.71 0.32 -0.55 8.46 8.85 1dqcA2 ARG 36 HA -0.15 0.07 0.67 -0.75 4.34 4.18 1dqcA2 ARG 36 HB2 -0.11 0.01 0.11 -0.04 1.90 1.87 1dqcA2 ARG 36 HB3 -0.11 0.01 -0.02 -0.04 1.80 1.64 1dqcA2 ARG 36 HG2 -0.07 -0.00 -0.30 -0.04 1.67 1.26 1dqcA2 ARG 36 HG3 -0.05 0.01 -0.03 -0.04 1.67 1.56 1dqcA2 ARG 36 HD2 -0.07 -0.00 -0.06 -0.04 3.22 3.04 1dqcA2 ARG 36 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.07 1dqcA2 LEU 37 H -0.16 0.12 0.13 -0.55 8.37 7.92 1dqcA2 LEU 37 HA -0.28 0.23 0.64 -0.75 4.35 4.19 1dqcA2 LEU 37 HB2 -0.06 -0.03 0.13 -0.04 1.64 1.63 1dqcA2 LEU 37 HB3 -0.03 0.00 -0.06 -0.04 1.64 1.52 1dqcA2 LEU 37 HG -0.28 0.03 -0.05 -0.04 1.64 1.30 1dqcA2 LEU 37 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1dqcA2 LEU 37 HD23 -0.48 0.04 -0.17 -0.04 0.89 0.24 1dqcA2 GLU 38 H -0.50 0.63 0.25 -0.55 8.60 8.44 1dqcA2 GLU 38 HA -0.10 0.12 0.70 -0.75 4.29 4.25 1dqcA2 GLU 38 HB2 -1.07 0.00 0.07 -0.04 2.09 1.05 1dqcA2 GLU 38 HB3 0.17 0.03 -0.06 -0.04 1.99 2.08 1dqcA2 GLU 38 HG2 0.21 0.01 -0.04 -0.04 2.34 2.47 1dqcA2 GLU 38 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 1dqcA2 ASN 39 H 0.02 0.15 0.17 -0.55 8.53 8.32 1dqcA2 ASN 39 HA 0.07 0.16 0.81 -0.75 4.76 5.04 1dqcA2 ASN 39 HB2 0.02 -0.02 0.13 -0.04 2.88 2.97 1dqcA2 ASN 39 HB3 0.03 0.10 0.03 -0.04 2.79 2.91 1dqcA2 ASN 39 HD21 0.03 0.01 0.05 -0.04 7.03 7.09 1dqcA2 ASN 39 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 1dqcA2 CYS 40 H 0.07 0.16 0.22 -0.55 8.50 8.40 1dqcA2 CYS 40 HA 0.05 0.13 0.61 -0.75 4.58 4.61 1dqcA2 CYS 40 HB2 0.03 -0.09 0.16 -0.04 2.97 3.03 1dqcA2 CYS 40 HB3 -0.02 -0.09 -0.12 -0.04 2.97 2.70 1dqcA2 PRO 41 HA -0.03 0.10 0.34 -0.51 4.44 4.33 1dqcA2 PRO 41 HB2 -0.10 0.06 0.16 -0.04 2.28 2.36 1dqcA2 PRO 41 HB3 -0.06 0.03 0.10 -0.04 2.02 2.05 1dqcA2 PRO 41 HG2 -0.19 0.00 -0.12 -0.04 2.03 1.68 1dqcA2 PRO 41 HG3 -0.12 0.09 0.04 -0.04 2.03 2.00 1dqcA2 PRO 41 HD2 -0.07 0.05 0.01 -0.04 3.68 3.63 1dqcA2 PRO 41 HD3 -0.03 0.14 0.16 -0.04 3.65 3.88 1dqcA2 LYS 42 H -0.02 0.85 0.02 -0.55 8.42 8.72 1dqcA2 LYS 42 HA -0.02 -0.03 0.34 -0.75 4.32 3.86 1dqcA2 LYS 42 HB2 -0.02 -0.03 -0.12 -0.04 1.87 1.66 1dqcA2 LYS 42 HB3 -0.03 0.10 0.13 -0.04 1.79 1.95 1dqcA2 LYS 42 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 1dqcA2 LYS 42 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 1dqcA2 LYS 42 HD2 -0.02 0.07 -0.25 -0.04 1.69 1.44 1dqcA2 LYS 42 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.55 1dqcA2 LYS 42 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1dqcA2 LYS 42 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1dqcA2 GLY 43 H -0.07 0.06 -0.01 -0.55 8.43 7.87 1dqcA2 GLY 43 HA2 -0.06 -0.03 0.26 -0.51 4.01 3.67 1dqcA2 GLY 43 HA3 -0.11 0.27 0.87 -0.51 4.01 4.53 1dqcA2 LEU 44 H -0.14 -0.02 -0.16 -0.55 8.37 7.50 1dqcA2 LEU 44 HA -0.25 0.13 0.65 -0.75 4.35 4.13 1dqcA2 LEU 44 HB2 -0.19 -0.10 -0.27 -0.04 1.64 1.05 1dqcA2 LEU 44 HB3 -0.22 0.08 -0.61 -0.04 1.64 0.86 1dqcA2 LEU 44 HG -0.59 0.01 -0.75 -0.04 1.64 0.27 1dqcA2 LEU 44 HD13 -0.44 0.02 -0.10 -0.04 0.93 0.38 1dqcA2 LEU 44 HD23 -1.24 -0.01 -0.33 -0.04 0.89 -0.73 1dqcA2 HIS 45 H -0.02 0.92 0.09 -0.55 8.41 8.86 1dqcA2 HIS 45 HA 0.05 0.16 0.74 -0.75 4.63 4.82 1dqcA2 HIS 45 HB2 -0.06 0.03 -0.05 -0.04 3.26 3.14 1dqcA2 HIS 45 HB3 -0.27 0.06 -0.05 -0.04 3.20 2.89 1dqcA2 HIS 45 HD2 0.10 -0.04 -0.06 -0.04 6.97 6.93 1dqcA2 HIS 45 HE1 0.06 -0.01 0.01 -0.04 7.75 7.76 1dqcA2 TYR 46 H 0.36 0.07 -0.09 -0.55 8.29 8.09 1dqcA2 TYR 46 HA 0.10 0.04 0.19 -0.75 4.56 4.14 1dqcA2 TYR 46 HB2 0.19 -0.00 -0.14 -0.04 3.06 3.07 1dqcA2 TYR 46 HB3 0.20 -0.02 -0.18 -0.04 2.98 2.94 1dqcA2 TYR 46 HD2 0.02 -0.06 -0.27 -0.04 7.15 6.80 1dqcA2 TYR 46 HE2 -0.11 0.00 -0.01 -0.04 6.85 6.69 1dqcA2 ASN 47 H 0.05 0.40 -0.03 -0.55 8.53 8.40 1dqcA2 ASN 47 HA -0.07 0.25 0.92 -0.75 4.76 5.11 1dqcA2 ASN 47 HB2 -0.01 0.01 0.06 -0.04 2.88 2.89 1dqcA2 ASN 47 HB3 0.02 -0.20 0.23 -0.04 2.79 2.80 1dqcA2 ASN 47 HD21 0.04 -0.00 -0.09 -0.04 7.03 6.93 1dqcA2 ASN 47 HD22 0.01 0.09 -0.12 -0.04 7.74 7.68 1dqcA2 ALA 48 H 0.13 0.31 -0.06 -0.55 8.40 8.24 1dqcA2 ALA 48 HA -0.02 0.04 0.20 -0.75 4.34 3.81 1dqcA2 ALA 48 HB3 0.10 0.02 0.04 -0.04 1.41 1.53 1dqcA2 TYR 49 H 0.15 0.00 -0.75 -0.55 8.29 7.14 1dqcA2 TYR 49 HA -0.01 0.08 0.41 -0.75 4.56 4.29 1dqcA2 TYR 49 HB2 -0.01 0.06 0.07 -0.04 3.06 3.14 1dqcA2 TYR 49 HB3 -0.02 -0.09 0.07 -0.04 2.98 2.90 1dqcA2 TYR 49 HD2 -0.00 -0.01 -0.07 -0.04 7.15 7.02 1dqcA2 TYR 49 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1dqcA2 LEU 50 H 0.13 0.14 -0.06 -0.55 8.37 8.03 1dqcA2 LEU 50 HA -0.11 0.22 0.75 -0.75 4.35 4.46 1dqcA2 LEU 50 HB2 0.13 -0.05 0.05 -0.04 1.64 1.74 1dqcA2 LEU 50 HB3 0.02 -0.00 0.13 -0.04 1.64 1.74 1dqcA2 LEU 50 HG 0.01 0.02 0.02 -0.04 1.64 1.64 1dqcA2 LEU 50 HD13 -0.07 -0.05 -0.38 -0.04 0.93 0.38 1dqcA2 LEU 50 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.97 1dqcA2 LYS 51 H -0.09 0.25 -0.59 -0.55 8.42 7.44 1dqcA2 LYS 51 HA -0.34 -0.06 0.12 -0.75 4.32 3.29 1dqcA2 LYS 51 HB2 -0.27 -0.07 0.11 -0.04 1.87 1.60 1dqcA2 LYS 51 HB3 -0.15 0.06 -0.10 -0.04 1.79 1.56 1dqcA2 LYS 51 HG2 -0.09 -0.06 -0.67 -0.04 1.46 0.60 1dqcA2 LYS 51 HG3 -0.11 0.12 -0.07 -0.04 1.46 1.35 1dqcA2 LYS 51 HD2 -0.07 -0.05 0.03 -0.04 1.69 1.55 1dqcA2 LYS 51 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.52 1dqcA2 LYS 51 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1dqcA2 LYS 51 HE3 -0.04 0.06 -0.05 -0.04 2.99 2.92 1dqcA2 VAL 52 H -0.08 0.18 -0.54 -0.55 8.24 7.26 1dqcA2 VAL 52 HA -0.05 0.16 0.78 -0.75 4.13 4.27 1dqcA2 VAL 52 HB -0.02 -0.02 -0.03 -0.04 2.12 2.02 1dqcA2 VAL 52 HG13 -0.04 0.05 -0.20 -0.04 0.97 0.75 1dqcA2 VAL 52 HG23 -0.00 -0.06 -0.19 -0.04 0.95 0.66 1dqcA2 CYS 53 H 0.02 0.19 0.06 -0.55 8.50 8.22 1dqcA2 CYS 53 HA 0.06 0.08 0.55 -0.75 4.58 4.52 1dqcA2 CYS 53 HB2 0.03 0.01 0.13 -0.04 2.97 3.10 1dqcA2 CYS 53 HB3 -0.01 -0.02 -0.21 -0.04 2.97 2.69 1dqcA2 ASP 54 H -0.03 0.56 0.22 -0.55 8.40 8.61 1dqcA2 ASP 54 HA -0.21 0.18 0.83 -0.75 4.63 4.68 1dqcA2 ASP 54 HB2 -0.01 0.01 -0.19 -0.04 2.71 2.48 1dqcA2 ASP 54 HB3 0.01 0.03 -0.08 -0.04 2.70 2.62 1dqcA2 TRP 55 H -0.16 0.13 0.13 -0.55 7.97 7.52 1dqcA2 TRP 55 HA -0.03 0.21 0.44 -0.75 4.62 4.48 1dqcA2 TRP 55 HB2 -0.03 -0.06 0.09 -0.04 3.23 3.20 1dqcA2 TRP 55 HB3 -0.02 -0.04 0.13 -0.04 3.23 3.26 1dqcA2 TRP 55 HD1 -0.02 -0.01 0.06 -0.04 7.22 7.22 1dqcA2 TRP 55 HE1 -0.01 0.03 0.03 -0.04 10.20 10.20 1dqcA2 TRP 55 HE3 -0.04 -0.02 0.15 -0.04 7.59 7.65 1dqcA2 TRP 55 HZ2 -0.01 0.00 0.02 -0.04 7.44 7.41 1dqcA2 TRP 55 HZ3 -0.03 0.02 0.08 -0.04 7.13 7.16 1dqcA2 TRP 55 HH2 -0.02 0.01 0.03 -0.04 7.19 7.17 1dqcA2 PRO 56 HA 0.26 0.14 0.52 -0.51 4.44 4.85 1dqcA2 PRO 56 HB2 0.16 0.08 0.03 -0.04 2.28 2.51 1dqcA2 PRO 56 HB3 0.09 0.09 0.10 -0.04 2.02 2.26 1dqcA2 PRO 56 HG2 0.13 -0.04 0.18 -0.04 2.03 2.26 1dqcA2 PRO 56 HG3 0.12 0.14 0.11 -0.04 2.03 2.35 1dqcA2 PRO 56 HD2 0.52 0.08 0.29 -0.04 3.68 4.52 1dqcA2 PRO 56 HD3 0.30 0.31 0.25 -0.04 3.65 4.46 1dqcA2 SER 57 H 0.13 0.18 0.06 -0.55 8.46 8.27 1dqcA2 SER 57 HA 0.03 0.12 0.41 -0.75 4.49 4.30 1dqcA2 SER 57 HB2 0.01 -0.05 0.13 -0.04 3.95 3.99 1dqcA2 SER 57 HB3 -0.02 0.06 -0.05 -0.04 3.93 3.89 1dqcA2 LYS 58 H 0.15 -0.10 -0.73 -0.55 8.42 7.19 1dqcA2 LYS 58 HA 0.01 0.16 0.53 -0.75 4.32 4.26 1dqcA2 LYS 58 HB2 0.20 -0.09 -0.02 -0.04 1.87 1.91 1dqcA2 LYS 58 HB3 0.17 0.03 -0.08 -0.04 1.79 1.86 1dqcA2 LYS 58 HG2 0.14 -0.03 -0.03 -0.04 1.46 1.50 1dqcA2 LYS 58 HG3 0.02 0.05 -0.06 -0.04 1.46 1.42 1dqcA2 LYS 58 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.53 1dqcA2 LYS 58 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1dqcA2 LYS 58 HE2 -0.06 0.02 0.04 -0.04 2.99 2.96 1dqcA2 LYS 58 HE3 -0.04 0.05 0.00 -0.04 2.99 2.96 1dqcA2 ALA 59 H 0.06 0.41 -0.22 -0.55 8.40 8.10 1dqcA2 ALA 59 HA -0.05 -0.07 0.39 -0.75 4.34 3.85 1dqcA2 ALA 59 HB3 -0.15 0.04 -0.05 -0.04 1.41 1.21 1dqcA2 GLY 60 H -0.03 0.37 -0.15 -0.55 8.43 8.07 1dqcA2 GLY 60 HA2 -0.02 0.01 0.26 -0.51 4.01 3.75 1dqcA2 GLY 60 HA3 -0.04 0.11 0.48 -0.51 4.01 4.06 1dqcA2 CYS 61 H -0.07 0.11 0.10 -0.55 8.50 8.09 1dqcA2 CYS 61 HA -0.07 0.07 0.54 -0.75 4.58 4.37 1dqcA2 CYS 61 HB2 -0.42 -0.02 0.07 -0.04 2.97 2.56 1dqcA2 CYS 61 HB3 -0.12 0.00 0.16 -0.04 2.97 2.97 1dqcA2 THR 62 H 0.11 0.16 0.13 -0.55 8.28 8.13 1dqcA2 THR 62 HA 0.03 0.17 0.66 -0.75 4.39 4.50 1dqcA2 THR 62 HB 0.03 0.06 -0.26 -0.04 4.32 4.11 1dqcA2 THR 62 HG23 0.05 0.01 -0.04 -0.04 1.22 1.19 1dqcA2 SER 63 H 0.06 0.05 -0.02 -0.55 8.46 8.00 1dqcA2 SER 63 HA 0.05 0.16 0.76 -0.75 4.49 4.70 1dqcA2 SER 63 HB2 0.04 0.05 -0.11 -0.04 3.95 3.89 1dqcA2 SER 63 HB3 0.06 -0.27 -0.36 -0.04 3.93 3.32 1dqcA2 VAL 64 H 0.13 0.40 0.30 -0.55 8.24 8.52 1dqcA2 VAL 64 HA 0.05 0.07 0.33 -0.75 4.13 3.83 1dqcA2 VAL 64 HB 0.04 -0.01 0.05 -0.04 2.12 2.16 1dqcA2 VAL 64 HG13 0.06 0.03 0.08 -0.04 0.97 1.09 1dqcA2 VAL 64 HG23 0.11 0.03 0.07 -0.04 0.95 1.12 1dqcA2 ASN 65 H 0.13 0.05 -0.53 -0.55 8.53 7.64 1dqcA2 ASN 65 HA 0.10 0.15 0.63 -0.75 4.76 4.88 1dqcA2 ASN 65 HB2 0.22 0.04 -0.13 -0.04 2.88 2.97 1dqcA2 ASN 65 HB3 0.19 -0.16 0.00 -0.04 2.79 2.79 1dqcA2 ASN 65 HD21 0.19 -0.17 0.11 -0.04 7.03 7.12 1dqcA2 ASN 65 HD22 0.36 0.08 0.07 -0.04 7.74 8.21 1dqcA2 LYS 66 H 0.05 0.33 -0.05 -0.55 8.42 8.20 1dqcA2 LYS 66 HA 0.04 0.11 0.43 -0.75 4.32 4.15 1dqcA2 LYS 66 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 1dqcA2 LYS 66 HB3 0.04 0.00 0.12 -0.04 1.79 1.91 1dqcA2 LYS 66 HG2 0.05 0.11 -0.36 -0.04 1.46 1.21 1dqcA2 LYS 66 HG3 0.04 0.02 -0.03 -0.04 1.46 1.44 1dqcA2 LYS 66 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.60 1dqcA2 LYS 66 HD3 0.04 -0.05 -0.06 -0.04 1.68 1.56 1dqcA2 LYS 66 HE2 0.04 0.17 -0.21 -0.04 2.99 2.95 1dqcA2 LYS 66 HE3 0.03 -0.03 -0.12 -0.04 2.99 2.83 1dqcA2 GLU 67 H -0.00 0.15 -0.76 -0.55 8.60 7.44 1dqcA2 GLU 67 HA 0.08 0.24 0.79 -0.75 4.29 4.65 1dqcA2 GLU 67 HB2 -0.08 -0.01 -0.03 -0.04 2.09 1.94 1dqcA2 GLU 67 HB3 -0.01 -0.08 -0.02 -0.04 1.99 1.84 1dqcA2 GLU 67 HG2 0.02 0.01 -0.12 -0.04 2.34 2.21 1dqcA2 GLU 67 HG3 0.04 0.40 -0.51 -0.04 2.34 2.23 1dqcA2 CYS 68 H -0.22 0.13 0.03 -0.55 8.50 7.89 1dqcA2 CYS 68 HA -0.54 0.05 0.41 -0.75 4.58 3.74 1dqcA2 CYS 68 HB2 -0.30 0.04 -0.82 -0.04 2.97 1.85 1dqcA2 CYS 68 HB3 -0.72 0.11 0.13 -0.04 2.97 2.45 1dqcA2 HIS 69 H -0.79 0.73 -0.30 -0.55 8.41 7.51 1dqcA2 HIS 69 HA -0.31 0.05 0.38 -0.75 4.63 3.99 1dqcA2 HIS 69 HB2 -0.14 -0.05 0.01 -0.04 3.26 3.03 1dqcA2 HIS 69 HB3 -0.12 -0.00 0.05 -0.04 3.20 3.08 1dqcA2 HIS 69 HD2 -0.07 -0.02 0.02 -0.04 6.97 6.86 1dqcA2 HIS 69 HE1 0.01 -0.01 0.08 -0.04 7.75 7.79 1dqcA2 LEU 70 H -0.22 -0.05 -0.34 -0.55 8.37 7.21 1dqcA2 LEU 70 HA -0.07 0.20 0.70 -0.75 4.35 4.42 1dqcA2 LEU 70 HB2 -0.05 -0.07 -0.02 -0.04 1.64 1.46 1dqcA2 LEU 70 HB3 -0.01 0.01 -0.11 -0.04 1.64 1.48 1dqcA2 LEU 70 HG -0.01 0.09 -0.11 -0.04 1.64 1.56 1dqcA2 LEU 70 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1dqcA2 LEU 70 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 1dqcA2 TRP 71 H 0.14 0.23 0.07 -0.55 7.97 7.86 1dqcA2 TRP 71 HA 0.02 0.05 0.63 -0.75 4.62 4.57 1dqcA2 TRP 71 HB2 0.02 0.04 -0.14 -0.04 3.23 3.12 1dqcA2 TRP 71 HB3 0.02 -0.06 -0.03 -0.04 3.23 3.12 1dqcA2 TRP 71 HD1 0.03 -0.13 0.18 -0.04 7.22 7.26 1dqcA2 TRP 71 HE1 0.04 0.01 0.13 -0.04 10.20 10.34 1dqcA2 TRP 71 HE3 0.02 -0.04 -0.08 -0.04 7.59 7.44 1dqcA2 TRP 71 HZ2 0.04 -0.08 0.06 -0.04 7.44 7.42 1dqcA2 TRP 71 HZ3 0.00 -0.03 -0.02 -0.04 7.13 7.04 1dqcA2 TRP 71 HH2 -0.01 -0.05 -0.00 -0.04 7.19 7.09 1dqcA2 LYS 72 H 0.25 0.19 0.07 -0.55 8.42 8.38 1dqcA2 LYS 72 HA 0.10 0.21 0.82 -0.75 4.32 4.70 1dqcA2 LYS 72 HB2 0.06 0.02 0.13 -0.04 1.87 2.04 1dqcA2 LYS 72 HB3 0.09 -0.04 -0.04 -0.04 1.79 1.75 1dqcA2 LYS 72 HG2 0.12 -0.07 -0.03 -0.04 1.46 1.44 1dqcA2 LYS 72 HG3 0.06 0.12 -0.20 -0.04 1.46 1.39 1dqcA2 LYS 72 HD2 0.05 0.03 -0.05 -0.04 1.69 1.68 1dqcA2 LYS 72 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.65 1dqcA2 LYS 72 HE2 0.09 -0.07 -0.07 -0.04 2.99 2.89 1dqcA2 LYS 72 HE3 0.09 0.03 -0.05 -0.04 2.99 3.02 1dqcA2 THR 73 H 0.10 -0.02 -0.20 -0.55 8.28 7.62 1dqcA2 THR 73 HA -0.05 0.04 0.16 -0.75 4.39 3.78 1dqcA2 THR 73 HB 0.00 0.21 0.01 -0.04 4.32 4.51 1dqcA2 THR 73 HG23 -0.05 -0.00 0.01 -0.04 1.22 1.14