============================================================================= 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 -14.275 4.483 -4.395 -99.200 -91.000 PHE 4 1.000 -13.558 3.459 1.809 -99.200 -91.000 TYR 9 0.840 -2.327 6.571 7.641 -99.200 -91.000 TYR 22 0.840 -4.537 6.589 -2.498 -99.200 -91.000 PHE 27 1.000 0.983 -4.025 3.274 -99.200 -91.000 TYR 28 0.840 -2.023 2.558 2.047 -99.200 -91.000 HIS 31 0.900 -7.136 -4.246 13.902 -99.200 -91.000 HIS 45 0.900 8.524 0.010 -5.077 -99.200 -91.000 TYR 46 0.840 1.613 -4.871 -1.179 -99.200 -91.000 TYR 49 0.840 2.080 -13.859 -7.229 -99.200 -91.000 TRP 55 1.040 15.388 -6.199 -5.307 -99.200 -91.000 TRP6 55 1.020 16.461 -4.280 -4.353 -99.200 -91.000 HIS 69 0.900 14.237 7.700 -1.670 -99.200 -91.000 TRP 71 1.040 7.391 9.071 4.544 -99.200 -91.000 TRP6 71 1.020 5.405 9.339 3.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA21 TYR 1 HA 0.07 -0.01 0.11 -0.75 4.56 3.97 1dqcA21 TYR 1 HB2 -0.06 -0.11 0.10 -0.04 3.06 2.94 1dqcA21 TYR 1 HB3 -0.01 0.03 0.05 -0.04 2.98 3.01 1dqcA21 TYR 1 HD2 -0.09 -0.06 0.03 -0.04 7.15 6.98 1dqcA21 TYR 1 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.75 1dqcA21 LEU 2 H -0.08 0.04 -0.01 -0.55 8.37 7.77 1dqcA21 LEU 2 HA -0.85 0.08 0.31 -0.75 4.35 3.14 1dqcA21 LEU 2 HB2 0.03 0.10 0.04 -0.04 1.64 1.76 1dqcA21 LEU 2 HB3 -0.11 0.18 -0.57 -0.04 1.64 1.10 1dqcA21 LEU 2 HG -0.26 -0.04 -0.17 -0.04 1.64 1.12 1dqcA21 LEU 2 HD13 -0.15 -0.01 -0.22 -0.04 0.93 0.50 1dqcA21 LEU 2 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.75 1dqcA21 ALA 3 H -0.45 0.07 0.05 -0.55 8.40 7.52 1dqcA21 ALA 3 HA -0.22 0.02 0.31 -0.75 4.34 3.70 1dqcA21 ALA 3 HB3 -0.19 0.01 0.15 -0.04 1.41 1.34 1dqcA21 PHE 4 H -0.23 -0.01 0.03 -0.55 8.34 7.58 1dqcA21 PHE 4 HA -0.03 -0.01 0.32 -0.75 4.62 4.16 1dqcA21 PHE 4 HB2 -0.09 -0.01 0.13 -0.04 3.15 3.15 1dqcA21 PHE 4 HB3 -0.06 -0.02 0.16 -0.04 3.06 3.10 1dqcA21 PHE 4 HD2 -0.09 0.07 0.00 -0.04 7.28 7.23 1dqcA21 PHE 4 HE2 -0.13 0.04 -0.07 -0.04 7.38 7.19 1dqcA21 PHE 4 HZ -0.27 0.03 -0.16 -0.04 7.32 6.87 1dqcA21 ARG 5 H 0.16 -0.06 0.26 -0.55 8.46 8.26 1dqcA21 ARG 5 HA -0.02 0.12 0.42 -0.75 4.34 4.11 1dqcA21 ARG 5 HB2 0.01 0.31 0.07 -0.04 1.90 2.24 1dqcA21 ARG 5 HB3 0.02 -0.08 -0.19 -0.04 1.80 1.51 1dqcA21 ARG 5 HG2 -0.01 -0.03 0.10 -0.04 1.67 1.69 1dqcA21 ARG 5 HG3 -0.02 -0.02 0.19 -0.04 1.67 1.78 1dqcA21 ARG 5 HD2 -0.02 -0.02 0.05 -0.04 3.22 3.18 1dqcA21 ARG 5 HD3 -0.01 0.05 0.04 -0.04 3.22 3.27 1dqcA21 CYS 6 H 0.03 0.08 0.26 -0.55 8.50 8.32 1dqcA21 CYS 6 HA -0.04 0.15 0.64 -0.75 4.58 4.57 1dqcA21 CYS 6 HB2 -0.03 -0.08 0.20 -0.04 2.97 3.02 1dqcA21 CYS 6 HB3 -0.06 0.02 -0.07 -0.04 2.97 2.81 1dqcA21 GLY 7 H -0.11 0.12 0.02 -0.55 8.43 7.92 1dqcA21 GLY 7 HA2 -0.19 0.08 0.21 -0.51 4.01 3.60 1dqcA21 GLY 7 HA3 -0.29 0.21 0.88 -0.51 4.01 4.30 1dqcA21 ARG 8 H -0.68 0.21 0.12 -0.55 8.46 7.56 1dqcA21 ARG 8 HA -0.41 0.12 0.41 -0.75 4.34 3.70 1dqcA21 ARG 8 HB2 -0.28 0.03 0.11 -0.04 1.90 1.71 1dqcA21 ARG 8 HB3 -0.89 -0.00 0.12 -0.04 1.80 0.99 1dqcA21 ARG 8 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.65 1dqcA21 ARG 8 HG3 -0.01 0.02 -0.20 -0.04 1.67 1.45 1dqcA21 ARG 8 HD2 -0.21 0.00 0.14 -0.04 3.22 3.12 1dqcA21 ARG 8 HD3 -0.02 0.01 0.05 -0.04 3.22 3.23 1dqcA21 TYR 9 H -0.70 0.03 -0.78 -0.55 8.29 6.29 1dqcA21 TYR 9 HA -0.55 0.17 0.69 -0.75 4.56 4.13 1dqcA21 TYR 9 HB2 -0.14 0.00 0.12 -0.04 3.06 3.00 1dqcA21 TYR 9 HB3 -0.13 -0.00 -0.08 -0.04 2.98 2.72 1dqcA21 TYR 9 HD2 -0.05 0.10 -0.20 -0.04 7.15 6.97 1dqcA21 TYR 9 HE2 -0.10 0.02 -0.02 -0.04 6.85 6.71 1dqcA21 SER 10 H -0.32 0.29 -0.45 -0.55 8.46 7.44 1dqcA21 SER 10 HA -0.13 0.17 0.84 -0.75 4.49 4.61 1dqcA21 SER 10 HB2 0.16 0.11 0.23 -0.04 3.95 4.41 1dqcA21 SER 10 HB3 -0.03 -0.04 0.16 -0.04 3.93 3.98 1dqcA21 PRO 11 HA -0.07 0.16 0.39 -0.51 4.44 4.41 1dqcA21 PRO 11 HB2 -0.03 0.07 0.00 -0.04 2.28 2.28 1dqcA21 PRO 11 HB3 -0.31 -0.01 0.04 -0.04 2.02 1.70 1dqcA21 PRO 11 HG2 -0.19 0.01 -0.20 -0.04 2.03 1.61 1dqcA21 PRO 11 HG3 -1.28 0.02 -0.11 -0.04 2.03 0.62 1dqcA21 PRO 11 HD2 -0.29 0.28 -0.68 -0.04 3.68 2.95 1dqcA21 PRO 11 HD3 -0.64 0.03 -0.36 -0.04 3.65 2.63 1dqcA21 CYS 12 H -0.17 0.05 -0.68 -0.55 8.50 7.14 1dqcA21 CYS 12 HA -0.11 0.22 0.81 -0.75 4.58 4.75 1dqcA21 CYS 12 HB2 -0.11 -0.03 -0.23 -0.04 2.97 2.56 1dqcA21 CYS 12 HB3 -0.06 -0.06 -0.13 -0.04 2.97 2.67 1dqcA21 LEU 13 H -0.17 0.15 0.07 -0.55 8.37 7.88 1dqcA21 LEU 13 HA -0.55 0.19 0.69 -0.75 4.35 3.93 1dqcA21 LEU 13 HB2 -0.21 0.02 0.03 -0.04 1.64 1.44 1dqcA21 LEU 13 HB3 -0.13 0.01 -0.03 -0.04 1.64 1.45 1dqcA21 LEU 13 HG -0.08 0.00 0.00 -0.04 1.64 1.52 1dqcA21 LEU 13 HD13 -0.13 0.00 0.10 -0.04 0.93 0.87 1dqcA21 LEU 13 HD23 -0.76 0.01 -0.06 -0.04 0.89 0.04 1dqcA21 ASP 14 H -0.12 -0.04 -0.22 -0.55 8.40 7.48 1dqcA21 ASP 14 HA -0.07 0.21 0.77 -0.75 4.63 4.79 1dqcA21 ASP 14 HB2 -0.04 -0.05 0.13 -0.04 2.71 2.72 1dqcA21 ASP 14 HB3 -0.02 0.06 0.09 -0.04 2.70 2.78 1dqcA21 ASP 15 H -0.02 0.28 0.14 -0.55 8.40 8.25 1dqcA21 ASP 15 HA 0.01 0.01 0.29 -0.75 4.63 4.18 1dqcA21 ASP 15 HB2 0.02 0.12 0.01 -0.04 2.71 2.81 1dqcA21 ASP 15 HB3 0.04 -0.05 -0.13 -0.04 2.70 2.51 1dqcA21 GLY 16 H 0.03 0.43 0.10 -0.55 8.43 8.45 1dqcA21 GLY 16 HA2 0.05 0.05 0.37 -0.51 4.01 3.97 1dqcA21 GLY 16 HA3 0.05 0.19 0.82 -0.51 4.01 4.55 1dqcA21 PRO 17 HA 0.43 0.12 0.67 -0.51 4.44 5.15 1dqcA21 PRO 17 HB2 0.18 0.01 0.10 -0.04 2.28 2.53 1dqcA21 PRO 17 HB3 0.34 0.02 0.13 -0.04 2.02 2.47 1dqcA21 PRO 17 HG2 0.09 0.03 0.20 -0.04 2.03 2.31 1dqcA21 PRO 17 HG3 0.08 0.07 0.14 -0.04 2.03 2.28 1dqcA21 PRO 17 HD2 0.07 0.11 0.22 -0.04 3.68 4.05 1dqcA21 PRO 17 HD3 0.09 0.11 0.21 -0.04 3.65 4.02 1dqcA21 ASN 18 H 0.23 0.39 0.40 -0.55 8.53 9.00 1dqcA21 ASN 18 HA 0.18 0.11 0.82 -0.75 4.76 5.12 1dqcA21 ASN 18 HB2 0.10 -0.04 0.04 -0.04 2.88 2.95 1dqcA21 ASN 18 HB3 0.13 0.13 -0.06 -0.04 2.79 2.94 1dqcA21 ASN 18 HD21 0.04 0.01 -0.20 -0.04 7.03 6.83 1dqcA21 ASN 18 HD22 0.03 -0.05 -0.13 -0.04 7.74 7.54 1dqcA21 VAL 19 H 0.21 0.11 0.15 -0.55 8.24 8.16 1dqcA21 VAL 19 HA -0.23 -0.00 0.37 -0.75 4.13 3.51 1dqcA21 VAL 19 HB 0.36 -0.02 0.14 -0.04 2.12 2.56 1dqcA21 VAL 19 HG13 0.17 -0.00 0.02 -0.04 0.97 1.12 1dqcA21 VAL 19 HG23 0.22 -0.02 -0.04 -0.04 0.95 1.07 1dqcA21 ASN 20 H -0.09 0.17 0.15 -0.55 8.53 8.22 1dqcA21 ASN 20 HA 0.44 0.18 0.87 -0.75 4.76 5.49 1dqcA21 ASN 20 HB2 -0.76 -0.03 -0.00 -0.04 2.88 2.05 1dqcA21 ASN 20 HB3 -0.66 -0.14 0.01 -0.04 2.79 1.95 1dqcA21 ASN 20 HD21 -0.26 -0.17 0.07 -0.04 7.03 6.63 1dqcA21 ASN 20 HD22 -0.04 0.05 -0.19 -0.04 7.74 7.52 1dqcA21 LEU 21 H 0.50 0.25 0.13 -0.55 8.37 8.70 1dqcA21 LEU 21 HA 0.08 0.20 0.69 -0.75 4.35 4.56 1dqcA21 LEU 21 HB2 0.20 0.04 0.08 -0.04 1.64 1.92 1dqcA21 LEU 21 HB3 -0.10 0.03 0.12 -0.04 1.64 1.65 1dqcA21 LEU 21 HG 0.06 0.02 -0.08 -0.04 1.64 1.61 1dqcA21 LEU 21 HD13 0.16 0.06 -0.51 -0.04 0.93 0.60 1dqcA21 LEU 21 HD23 0.10 0.02 -0.02 -0.04 0.89 0.95 1dqcA21 TYR 22 H 0.56 0.07 -0.14 -0.55 8.29 8.23 1dqcA21 TYR 22 HA 0.10 0.13 0.85 -0.75 4.56 4.88 1dqcA21 TYR 22 HB2 0.33 0.03 0.04 -0.04 3.06 3.42 1dqcA21 TYR 22 HB3 0.17 0.00 0.15 -0.04 2.98 3.25 1dqcA21 TYR 22 HD2 0.15 -0.14 0.02 -0.04 7.15 7.14 1dqcA21 TYR 22 HE2 0.04 0.04 -0.05 -0.04 6.85 6.83 1dqcA21 SER 23 H 0.12 0.23 -0.24 -0.55 8.46 8.03 1dqcA21 SER 23 HA 0.08 0.07 0.52 -0.75 4.49 4.41 1dqcA21 SER 23 HB2 0.17 -0.03 -0.47 -0.04 3.95 3.58 1dqcA21 SER 23 HB3 -0.00 0.19 -0.05 -0.04 3.93 4.03 1dqcA21 CYS 24 H -0.01 -0.04 0.17 -0.55 8.50 8.07 1dqcA21 CYS 24 HA -0.24 0.21 0.85 -0.75 4.58 4.65 1dqcA21 CYS 24 HB2 -0.02 -0.08 -0.14 -0.04 2.97 2.69 1dqcA21 CYS 24 HB3 -0.29 -0.02 -0.14 -0.04 2.97 2.47 1dqcA21 CYS 25 H -0.00 -0.10 0.16 -0.55 8.50 8.01 1dqcA21 CYS 25 HA 0.19 0.24 0.49 -0.75 4.58 4.74 1dqcA21 CYS 25 HB2 0.03 -0.02 0.12 -0.04 2.97 3.06 1dqcA21 CYS 25 HB3 0.10 -0.05 0.17 -0.04 2.97 3.14 1dqcA21 SER 26 H 0.05 -0.03 0.01 -0.55 8.46 7.95 1dqcA21 SER 26 HA 0.10 0.36 0.97 -0.75 4.49 5.16 1dqcA21 SER 26 HB2 0.01 -0.11 -0.13 -0.04 3.95 3.68 1dqcA21 SER 26 HB3 -0.04 0.00 -0.78 -0.04 3.93 3.07 1dqcA21 PHE 27 H 0.27 0.30 0.09 -0.55 8.34 8.45 1dqcA21 PHE 27 HA -0.56 0.11 0.66 -0.75 4.62 4.08 1dqcA21 PHE 27 HB2 -1.50 -0.05 0.08 -0.04 3.15 1.65 1dqcA21 PHE 27 HB3 -0.64 0.00 -0.02 -0.04 3.06 2.36 1dqcA21 PHE 27 HD2 -0.28 0.19 -0.07 -0.04 7.28 7.08 1dqcA21 PHE 27 HE2 0.01 -0.09 -0.07 -0.04 7.38 7.19 1dqcA21 PHE 27 HZ 0.03 -0.01 -0.11 -0.04 7.32 7.18 1dqcA21 TYR 28 H -0.36 0.43 0.10 -0.55 8.29 7.91 1dqcA21 TYR 28 HA -0.53 0.19 0.81 -0.75 4.56 4.27 1dqcA21 TYR 28 HB2 -0.14 0.21 0.01 -0.04 3.06 3.10 1dqcA21 TYR 28 HB3 -0.17 -0.05 -0.17 -0.04 2.98 2.55 1dqcA21 TYR 28 HD2 -0.08 0.10 -0.17 -0.04 7.15 6.95 1dqcA21 TYR 28 HE2 0.12 -0.16 -0.04 -0.04 6.85 6.73 1dqcA21 ASN 29 H -0.37 0.44 0.09 -0.55 8.53 8.15 1dqcA21 ASN 29 HA -0.02 0.12 0.90 -0.75 4.76 5.01 1dqcA21 ASN 29 HB2 0.04 0.04 0.07 -0.04 2.88 2.99 1dqcA21 ASN 29 HB3 -0.27 -0.02 -0.01 -0.04 2.79 2.44 1dqcA21 ASN 29 HD21 -0.00 0.03 0.01 -0.04 7.03 7.02 1dqcA21 ASN 29 HD22 -0.06 -0.03 0.02 -0.04 7.74 7.63 1dqcA21 CYS 30 H 0.01 0.33 -0.00 -0.55 8.50 8.30 1dqcA21 CYS 30 HA -0.02 0.12 0.34 -0.75 4.58 4.27 1dqcA21 CYS 30 HB2 -0.00 0.05 0.01 -0.04 2.97 2.98 1dqcA21 CYS 30 HB3 -0.04 -0.04 -0.16 -0.04 2.97 2.68 1dqcA21 HIS 31 H 0.03 0.12 -0.26 -0.55 8.41 7.74 1dqcA21 HIS 31 HA -0.03 -0.00 0.62 -0.75 4.63 4.47 1dqcA21 HIS 31 HB2 -0.02 0.06 -0.08 -0.04 3.26 3.18 1dqcA21 HIS 31 HB3 -0.04 0.31 0.11 -0.04 3.20 3.53 1dqcA21 HIS 31 HD2 -0.03 0.01 0.01 -0.04 6.97 6.91 1dqcA21 HIS 31 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 1dqcA21 LYS 32 H 0.07 0.36 0.16 -0.55 8.42 8.45 1dqcA21 LYS 32 HA -0.02 0.09 0.37 -0.75 4.32 4.00 1dqcA21 LYS 32 HB2 0.09 -0.03 -0.07 -0.04 1.87 1.81 1dqcA21 LYS 32 HB3 -0.21 0.27 0.01 -0.04 1.79 1.82 1dqcA21 LYS 32 HG2 -0.03 -0.02 0.07 -0.04 1.46 1.44 1dqcA21 LYS 32 HG3 -0.09 0.00 0.24 -0.04 1.46 1.57 1dqcA21 LYS 32 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.63 1dqcA21 LYS 32 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.66 1dqcA21 LYS 32 HE2 -0.03 0.00 0.00 -0.04 2.99 2.92 1dqcA21 LYS 32 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1dqcA21 CYS 33 H -0.07 0.15 -0.14 -0.55 8.50 7.89 1dqcA21 CYS 33 HA -0.09 0.00 0.29 -0.75 4.58 4.03 1dqcA21 CYS 33 HB2 -0.07 -0.05 -0.54 -0.04 2.97 2.27 1dqcA21 CYS 33 HB3 -0.08 0.12 0.24 -0.04 2.97 3.21 1dqcA21 LEU 34 H -0.15 0.44 -1.15 -0.55 8.37 6.97 1dqcA21 LEU 34 HA -0.07 0.07 0.56 -0.75 4.35 4.15 1dqcA21 LEU 34 HB2 -0.27 0.08 0.12 -0.04 1.64 1.52 1dqcA21 LEU 34 HB3 -0.29 0.03 0.24 -0.04 1.64 1.57 1dqcA21 LEU 34 HG -0.11 -0.01 0.01 -0.04 1.64 1.49 1dqcA21 LEU 34 HD13 -0.16 -0.01 0.00 -0.04 0.93 0.72 1dqcA21 LEU 34 HD23 -0.07 -0.01 -0.24 -0.04 0.89 0.53 1dqcA21 ALA 35 H -0.01 0.31 0.19 -0.55 8.40 8.34 1dqcA21 ALA 35 HA -0.05 0.52 0.97 -0.75 4.34 5.03 1dqcA21 ALA 35 HB3 -0.04 -0.07 -0.15 -0.04 1.41 1.11 1dqcA21 ARG 36 H -0.13 0.37 0.18 -0.55 8.46 8.32 1dqcA21 ARG 36 HA -0.47 0.16 0.88 -0.75 4.34 4.16 1dqcA21 ARG 36 HB2 -0.15 0.03 -0.01 -0.04 1.90 1.73 1dqcA21 ARG 36 HB3 -0.19 0.03 -0.15 -0.04 1.80 1.45 1dqcA21 ARG 36 HG2 -0.18 -0.01 -0.06 -0.04 1.67 1.39 1dqcA21 ARG 36 HG3 -0.36 -0.01 0.04 -0.04 1.67 1.29 1dqcA21 ARG 36 HD2 -0.22 0.08 -0.70 -0.04 3.22 2.35 1dqcA21 ARG 36 HD3 -0.12 0.01 -0.21 -0.04 3.22 2.85 1dqcA21 LEU 37 H -0.33 0.12 0.07 -0.55 8.37 7.68 1dqcA21 LEU 37 HA -0.31 0.47 0.63 -0.75 4.35 4.39 1dqcA21 LEU 37 HB2 -0.18 -0.07 0.14 -0.04 1.64 1.49 1dqcA21 LEU 37 HB3 -0.12 -0.01 -0.08 -0.04 1.64 1.39 1dqcA21 LEU 37 HG 0.18 -0.01 -0.17 -0.04 1.64 1.60 1dqcA21 LEU 37 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.90 1dqcA21 LEU 37 HD23 -0.23 0.02 -0.15 -0.04 0.89 0.49 1dqcA21 GLU 38 H -0.41 0.26 0.08 -0.55 8.60 7.98 1dqcA21 GLU 38 HA -0.03 0.05 0.51 -0.75 4.29 4.06 1dqcA21 GLU 38 HB2 0.45 -0.08 0.01 -0.04 2.09 2.43 1dqcA21 GLU 38 HB3 0.19 0.06 -0.02 -0.04 1.99 2.18 1dqcA21 GLU 38 HG2 -0.19 0.03 -0.17 -0.04 2.34 1.97 1dqcA21 GLU 38 HG3 -0.55 -0.03 -0.08 -0.04 2.34 1.63 1dqcA21 ASN 39 H 0.03 0.11 0.15 -0.55 8.53 8.26 1dqcA21 ASN 39 HA 0.07 0.14 0.52 -0.75 4.76 4.74 1dqcA21 ASN 39 HB2 0.03 -0.03 0.11 -0.04 2.88 2.95 1dqcA21 ASN 39 HB3 0.04 0.07 -0.05 -0.04 2.79 2.80 1dqcA21 ASN 39 HD21 0.18 -0.03 -0.05 -0.04 7.03 7.08 1dqcA21 ASN 39 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75 1dqcA21 CYS 40 H 0.05 0.23 0.11 -0.55 8.50 8.35 1dqcA21 CYS 40 HA 0.01 0.16 0.68 -0.75 4.58 4.68 1dqcA21 CYS 40 HB2 0.02 0.29 -0.05 -0.04 2.97 3.19 1dqcA21 CYS 40 HB3 -0.05 -0.05 -0.10 -0.04 2.97 2.73 1dqcA21 PRO 41 HA -0.05 0.06 0.45 -0.51 4.44 4.39 1dqcA21 PRO 41 HB2 -0.10 0.04 -0.04 -0.04 2.28 2.14 1dqcA21 PRO 41 HB3 -0.06 0.05 0.07 -0.04 2.02 2.04 1dqcA21 PRO 41 HG2 -0.17 0.03 0.04 -0.04 2.03 1.89 1dqcA21 PRO 41 HG3 -0.08 0.07 0.05 -0.04 2.03 2.02 1dqcA21 PRO 41 HD2 -0.10 0.06 0.11 -0.04 3.68 3.72 1dqcA21 PRO 41 HD3 -0.05 0.20 0.14 -0.04 3.65 3.90 1dqcA21 LYS 42 H -0.05 0.14 0.16 -0.55 8.42 8.12 1dqcA21 LYS 42 HA -0.02 0.02 0.32 -0.75 4.32 3.88 1dqcA21 LYS 42 HB2 -0.36 0.27 0.01 -0.04 1.87 1.75 1dqcA21 LYS 42 HB3 -0.09 -0.00 0.12 -0.04 1.79 1.78 1dqcA21 LYS 42 HG2 -0.02 0.03 -0.03 -0.04 1.46 1.40 1dqcA21 LYS 42 HG3 -0.07 -0.11 -0.14 -0.04 1.46 1.11 1dqcA21 LYS 42 HD2 -0.12 -0.04 -0.20 -0.04 1.69 1.29 1dqcA21 LYS 42 HD3 -0.27 0.06 -0.16 -0.04 1.68 1.27 1dqcA21 LYS 42 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 1dqcA21 LYS 42 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 1dqcA21 GLY 43 H -0.03 0.09 -0.08 -0.55 8.43 7.87 1dqcA21 GLY 43 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 1dqcA21 GLY 43 HA3 0.01 -0.04 0.30 -0.51 4.01 3.77 1dqcA21 LEU 44 H -0.10 0.01 -0.88 -0.55 8.37 6.85 1dqcA21 LEU 44 HA -0.20 0.02 0.39 -0.75 4.35 3.81 1dqcA21 LEU 44 HB2 -0.18 -0.06 -0.16 -0.04 1.64 1.20 1dqcA21 LEU 44 HB3 -0.19 -0.10 -0.15 -0.04 1.64 1.16 1dqcA21 LEU 44 HG -0.75 0.20 -0.06 -0.04 1.64 0.99 1dqcA21 LEU 44 HD13 -0.45 -0.07 -0.06 -0.04 0.93 0.30 1dqcA21 LEU 44 HD23 -1.27 -0.04 -0.26 -0.04 0.89 -0.72 1dqcA21 HIS 45 H 0.08 0.53 0.13 -0.55 8.41 8.60 1dqcA21 HIS 45 HA 0.08 0.31 0.85 -0.75 4.63 5.12 1dqcA21 HIS 45 HB2 0.09 0.07 -0.11 -0.04 3.26 3.27 1dqcA21 HIS 45 HB3 0.09 -0.00 -0.02 -0.04 3.20 3.23 1dqcA21 HIS 45 HD2 0.06 0.09 -0.37 -0.04 6.97 6.70 1dqcA21 HIS 45 HE1 0.07 0.01 -0.01 -0.04 7.75 7.78 1dqcA21 TYR 46 H 0.21 0.21 0.03 -0.55 8.29 8.20 1dqcA21 TYR 46 HA -0.06 0.15 0.63 -0.75 4.56 4.53 1dqcA21 TYR 46 HB2 -0.03 0.03 -0.02 -0.04 3.06 3.00 1dqcA21 TYR 46 HB3 0.04 -0.00 -0.03 -0.04 2.98 2.95 1dqcA21 TYR 46 HD2 -0.47 0.09 -0.17 -0.04 7.15 6.56 1dqcA21 TYR 46 HE2 -0.27 0.04 -0.12 -0.04 6.85 6.45 1dqcA21 ASN 47 H -0.53 0.61 -0.06 -0.55 8.53 8.00 1dqcA21 ASN 47 HA -0.31 0.30 0.86 -0.75 4.76 4.85 1dqcA21 ASN 47 HB2 -0.17 0.07 -0.28 -0.04 2.88 2.46 1dqcA21 ASN 47 HB3 -0.21 -0.15 -0.01 -0.04 2.79 2.38 1dqcA21 ASN 47 HD21 -0.01 -0.32 -0.05 -0.04 7.03 6.62 1dqcA21 ASN 47 HD22 0.06 0.19 -0.07 -0.04 7.74 7.88 1dqcA21 ALA 48 H -0.54 0.38 0.04 -0.55 8.40 7.73 1dqcA21 ALA 48 HA -0.22 0.07 0.37 -0.75 4.34 3.80 1dqcA21 ALA 48 HB3 0.21 0.04 0.11 -0.04 1.41 1.72 1dqcA21 TYR 49 H 0.00 0.13 -0.35 -0.55 8.29 7.52 1dqcA21 TYR 49 HA -0.04 0.08 0.37 -0.75 4.56 4.21 1dqcA21 TYR 49 HB2 -0.04 0.03 0.08 -0.04 3.06 3.08 1dqcA21 TYR 49 HB3 -0.08 -0.01 -0.02 -0.04 2.98 2.83 1dqcA21 TYR 49 HD2 -0.03 -0.00 -0.01 -0.04 7.15 7.07 1dqcA21 TYR 49 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.78 1dqcA21 LEU 50 H -0.23 0.41 -0.66 -0.55 8.37 7.34 1dqcA21 LEU 50 HA -0.34 0.18 0.72 -0.75 4.35 4.16 1dqcA21 LEU 50 HB2 -0.21 -0.04 -0.06 -0.04 1.64 1.29 1dqcA21 LEU 50 HB3 -0.21 -0.02 0.08 -0.04 1.64 1.46 1dqcA21 LEU 50 HG -0.65 -0.06 -0.86 -0.04 1.64 0.03 1dqcA21 LEU 50 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1dqcA21 LEU 50 HD23 -0.47 -0.00 0.05 -0.04 0.89 0.42 1dqcA21 LYS 51 H -0.23 0.18 0.04 -0.55 8.42 7.86 1dqcA21 LYS 51 HA -0.14 -0.03 0.28 -0.75 4.32 3.68 1dqcA21 LYS 51 HB2 -0.06 0.02 -0.04 -0.04 1.87 1.74 1dqcA21 LYS 51 HB3 -0.10 0.17 -0.23 -0.04 1.79 1.59 1dqcA21 LYS 51 HG2 -0.10 -0.04 0.21 -0.04 1.46 1.49 1dqcA21 LYS 51 HG3 -0.00 -0.01 0.11 -0.04 1.46 1.52 1dqcA21 LYS 51 HD2 -0.06 0.05 0.04 -0.04 1.69 1.68 1dqcA21 LYS 51 HD3 -0.05 -0.03 0.16 -0.04 1.68 1.72 1dqcA21 LYS 51 HE2 -0.00 -0.03 0.04 -0.04 2.99 2.96 1dqcA21 LYS 51 HE3 0.03 -0.03 0.08 -0.04 2.99 3.02 1dqcA21 VAL 52 H -0.32 0.08 -0.58 -0.55 8.24 6.87 1dqcA21 VAL 52 HA -0.14 0.20 0.79 -0.75 4.13 4.22 1dqcA21 VAL 52 HB -0.11 -0.13 0.19 -0.04 2.12 2.03 1dqcA21 VAL 52 HG13 -0.12 0.03 -0.26 -0.04 0.97 0.59 1dqcA21 VAL 52 HG23 -0.16 0.02 -0.07 -0.04 0.95 0.71 1dqcA21 CYS 53 H -0.10 0.18 0.16 -0.55 8.50 8.19 1dqcA21 CYS 53 HA -0.06 0.18 0.89 -0.75 4.58 4.84 1dqcA21 CYS 53 HB2 -0.07 -0.04 0.02 -0.04 2.97 2.84 1dqcA21 CYS 53 HB3 -0.07 -0.00 -0.08 -0.04 2.97 2.77 1dqcA21 ASP 54 H -0.04 0.74 0.24 -0.55 8.40 8.79 1dqcA21 ASP 54 HA -0.18 -0.00 0.46 -0.75 4.63 4.16 1dqcA21 ASP 54 HB2 -0.05 0.12 -0.62 -0.04 2.71 2.12 1dqcA21 ASP 54 HB3 0.02 -0.03 -0.13 -0.04 2.70 2.53 1dqcA21 TRP 55 H -0.09 0.12 0.17 -0.55 7.97 7.62 1dqcA21 TRP 55 HA -0.05 0.16 0.44 -0.75 4.62 4.42 1dqcA21 TRP 55 HB2 -0.01 -0.03 0.12 -0.04 3.23 3.26 1dqcA21 TRP 55 HB3 -0.04 -0.06 0.14 -0.04 3.23 3.23 1dqcA21 TRP 55 HD1 -0.01 -0.00 0.07 -0.04 7.22 7.24 1dqcA21 TRP 55 HE1 -0.01 0.01 0.03 -0.04 10.20 10.20 1dqcA21 TRP 55 HE3 -0.07 0.02 0.14 -0.04 7.59 7.64 1dqcA21 TRP 55 HZ2 -0.01 -0.02 0.01 -0.04 7.44 7.39 1dqcA21 TRP 55 HZ3 -0.03 0.06 0.02 -0.04 7.13 7.15 1dqcA21 TRP 55 HH2 -0.01 -0.02 0.02 -0.04 7.19 7.14 1dqcA21 PRO 56 HA 0.03 0.14 0.53 -0.51 4.44 4.63 1dqcA21 PRO 56 HB2 -0.08 0.06 0.01 -0.04 2.28 2.23 1dqcA21 PRO 56 HB3 -0.95 0.12 0.12 -0.04 2.02 1.26 1dqcA21 PRO 56 HG2 0.00 -0.01 0.13 -0.04 2.03 2.12 1dqcA21 PRO 56 HG3 -0.04 0.13 0.12 -0.04 2.03 2.20 1dqcA21 PRO 56 HD2 0.46 0.05 0.29 -0.04 3.68 4.44 1dqcA21 PRO 56 HD3 0.38 0.28 0.27 -0.04 3.65 4.53 1dqcA21 SER 57 H 0.10 0.12 -0.06 -0.55 8.46 8.08 1dqcA21 SER 57 HA 0.05 0.11 0.35 -0.75 4.49 4.24 1dqcA21 SER 57 HB2 -0.00 0.05 0.06 -0.04 3.95 4.02 1dqcA21 SER 57 HB3 -0.02 -0.00 0.09 -0.04 3.93 3.95 1dqcA21 LYS 58 H 0.15 -0.01 -0.88 -0.55 8.42 7.13 1dqcA21 LYS 58 HA 0.07 0.18 0.69 -0.75 4.32 4.50 1dqcA21 LYS 58 HB2 0.13 -0.02 -0.03 -0.04 1.87 1.91 1dqcA21 LYS 58 HB3 0.09 0.03 -0.06 -0.04 1.79 1.81 1dqcA21 LYS 58 HG2 0.10 0.08 -0.21 -0.04 1.46 1.39 1dqcA21 LYS 58 HG3 0.19 -0.18 -0.20 -0.04 1.46 1.23 1dqcA21 LYS 58 HD2 0.37 -0.04 -0.00 -0.04 1.69 1.98 1dqcA21 LYS 58 HD3 0.20 -0.04 0.02 -0.04 1.68 1.82 1dqcA21 LYS 58 HE2 0.12 0.01 -0.01 -0.04 2.99 3.08 1dqcA21 LYS 58 HE3 0.10 0.05 -0.05 -0.04 2.99 3.05 1dqcA21 ALA 59 H 0.12 0.42 -0.09 -0.55 8.40 8.31 1dqcA21 ALA 59 HA 0.02 -0.14 0.22 -0.75 4.34 3.69 1dqcA21 ALA 59 HB3 0.15 0.07 -0.19 -0.04 1.41 1.40 1dqcA21 GLY 60 H 0.19 0.14 -0.19 -0.55 8.43 8.03 1dqcA21 GLY 60 HA2 0.12 -0.02 0.30 -0.51 4.01 3.90 1dqcA21 GLY 60 HA3 0.08 0.12 0.46 -0.51 4.01 4.16 1dqcA21 CYS 61 H 0.13 0.16 0.07 -0.55 8.50 8.31 1dqcA21 CYS 61 HA 0.07 0.17 0.93 -0.75 4.58 5.00 1dqcA21 CYS 61 HB2 -0.04 0.15 0.21 -0.04 2.97 3.24 1dqcA21 CYS 61 HB3 -0.04 0.05 -0.05 -0.04 2.97 2.88 1dqcA21 THR 62 H 0.05 0.19 0.01 -0.55 8.28 7.98 1dqcA21 THR 62 HA 0.03 0.14 0.52 -0.75 4.39 4.33 1dqcA21 THR 62 HB 0.03 -0.00 0.14 -0.04 4.32 4.44 1dqcA21 THR 62 HG23 0.02 0.00 0.03 -0.04 1.22 1.23 1dqcA21 SER 63 H 0.02 0.23 -0.80 -0.55 8.46 7.37 1dqcA21 SER 63 HA -0.03 0.21 0.56 -0.75 4.49 4.47 1dqcA21 SER 63 HB2 0.04 -0.37 -0.75 -0.04 3.95 2.83 1dqcA21 SER 63 HB3 0.03 0.18 0.05 -0.04 3.93 4.15 1dqcA21 VAL 64 H -0.10 0.37 0.24 -0.55 8.24 8.21 1dqcA21 VAL 64 HA -0.02 0.03 0.29 -0.75 4.13 3.67 1dqcA21 VAL 64 HB -0.01 -0.03 0.06 -0.04 2.12 2.10 1dqcA21 VAL 64 HG13 -0.14 0.04 0.15 -0.04 0.97 0.97 1dqcA21 VAL 64 HG23 0.03 -0.04 -0.03 -0.04 0.95 0.87 1dqcA21 ASN 65 H 0.02 -0.01 -0.71 -0.55 8.53 7.29 1dqcA21 ASN 65 HA 0.01 0.08 0.65 -0.75 4.76 4.74 1dqcA21 ASN 65 HB2 0.05 0.08 -0.01 -0.04 2.88 2.95 1dqcA21 ASN 65 HB3 0.03 -0.12 -0.02 -0.04 2.79 2.64 1dqcA21 ASN 65 HD21 -0.05 0.04 -0.01 -0.04 7.03 6.97 1dqcA21 ASN 65 HD22 -0.14 -0.04 -0.07 -0.04 7.74 7.44 1dqcA21 LYS 66 H 0.02 0.12 0.08 -0.55 8.42 8.08 1dqcA21 LYS 66 HA 0.07 0.26 0.81 -0.75 4.32 4.70 1dqcA21 LYS 66 HB2 0.05 -0.06 0.08 -0.04 1.87 1.89 1dqcA21 LYS 66 HB3 0.07 0.01 0.13 -0.04 1.79 1.96 1dqcA21 LYS 66 HG2 0.02 -0.02 -0.20 -0.04 1.46 1.22 1dqcA21 LYS 66 HG3 0.03 -0.04 -0.08 -0.04 1.46 1.33 1dqcA21 LYS 66 HD2 0.05 -0.07 -0.09 -0.04 1.69 1.54 1dqcA21 LYS 66 HD3 0.03 0.36 -0.89 -0.04 1.68 1.14 1dqcA21 LYS 66 HE2 0.02 -0.15 -0.14 -0.04 2.99 2.68 1dqcA21 LYS 66 HE3 0.01 0.07 -0.41 -0.04 2.99 2.62 1dqcA21 GLU 67 H 0.02 0.10 -0.11 -0.55 8.60 8.07 1dqcA21 GLU 67 HA 0.14 0.26 0.79 -0.75 4.29 4.73 1dqcA21 GLU 67 HB2 0.01 -0.01 -0.04 -0.04 2.09 2.01 1dqcA21 GLU 67 HB3 0.22 -0.11 0.09 -0.04 1.99 2.16 1dqcA21 GLU 67 HG2 0.07 0.08 -0.02 -0.04 2.34 2.43 1dqcA21 GLU 67 HG3 0.05 -0.06 -0.79 -0.04 2.34 1.49 1dqcA21 CYS 68 H 0.01 0.21 0.14 -0.55 8.50 8.31 1dqcA21 CYS 68 HA -0.14 0.12 0.90 -0.75 4.58 4.70 1dqcA21 CYS 68 HB2 -0.01 0.08 -0.07 -0.04 2.97 2.92 1dqcA21 CYS 68 HB3 -0.39 0.05 0.06 -0.04 2.97 2.65 1dqcA21 HIS 69 H 0.01 0.02 -0.07 -0.55 8.41 7.83 1dqcA21 HIS 69 HA -0.13 0.23 0.80 -0.75 4.63 4.77 1dqcA21 HIS 69 HB2 -0.09 0.00 0.19 -0.04 3.26 3.32 1dqcA21 HIS 69 HB3 -0.06 0.08 0.16 -0.04 3.20 3.34 1dqcA21 HIS 69 HD2 -0.01 0.06 -0.01 -0.04 6.97 6.96 1dqcA21 HIS 69 HE1 0.01 0.06 0.05 -0.04 7.75 7.83 1dqcA21 LEU 70 H -0.80 0.14 -0.46 -0.55 8.37 6.71 1dqcA21 LEU 70 HA -0.40 0.22 0.68 -0.75 4.35 4.10 1dqcA21 LEU 70 HB2 -3.31 0.02 -0.00 -0.04 1.64 -1.70 1dqcA21 LEU 70 HB3 -1.22 -0.07 0.14 -0.04 1.64 0.45 1dqcA21 LEU 70 HG -0.59 0.04 -0.05 -0.04 1.64 1.00 1dqcA21 LEU 70 HD13 -0.24 -0.01 -0.32 -0.04 0.93 0.33 1dqcA21 LEU 70 HD23 -0.51 0.02 -0.33 -0.04 0.89 0.03 1dqcA21 TRP 71 H 0.00 0.07 0.08 -0.55 7.97 7.57 1dqcA21 TRP 71 HA 0.04 0.02 0.35 -0.75 4.62 4.27 1dqcA21 TRP 71 HB2 0.03 0.17 0.21 -0.04 3.23 3.59 1dqcA21 TRP 71 HB3 0.03 -0.05 0.13 -0.04 3.23 3.29 1dqcA21 TRP 71 HD1 0.01 0.05 -0.09 -0.04 7.22 7.14 1dqcA21 TRP 71 HE1 -0.00 0.03 -0.05 -0.04 10.20 10.14 1dqcA21 TRP 71 HE3 0.05 0.02 0.11 -0.04 7.59 7.73 1dqcA21 TRP 71 HZ2 0.02 -0.00 -0.01 -0.04 7.44 7.40 1dqcA21 TRP 71 HZ3 0.06 0.05 0.03 -0.04 7.13 7.23 1dqcA21 TRP 71 HH2 0.07 0.07 0.01 -0.04 7.19 7.30 1dqcA21 LYS 72 H 0.25 0.12 0.12 -0.55 8.42 8.36 1dqcA21 LYS 72 HA 0.11 0.05 0.31 -0.75 4.32 4.04 1dqcA21 LYS 72 HB2 0.12 -0.05 0.12 -0.04 1.87 2.02 1dqcA21 LYS 72 HB3 0.08 0.03 -0.02 -0.04 1.79 1.84 1dqcA21 LYS 72 HG2 0.06 0.03 0.05 -0.04 1.46 1.56 1dqcA21 LYS 72 HG3 0.09 0.00 0.08 -0.04 1.46 1.59 1dqcA21 LYS 72 HD2 0.05 0.03 0.04 -0.04 1.69 1.76 1dqcA21 LYS 72 HD3 0.09 -0.06 0.08 -0.04 1.68 1.75 1dqcA21 LYS 72 HE2 0.06 0.01 0.02 -0.04 2.99 3.04 1dqcA21 LYS 72 HE3 0.03 0.02 0.02 -0.04 2.99 3.03 1dqcA21 THR 73 H 0.20 -0.05 -0.78 -0.55 8.28 7.10 1dqcA21 THR 73 HA 0.09 0.03 0.08 -0.75 4.39 3.84 1dqcA21 THR 73 HB 0.05 0.18 -0.71 -0.04 4.32 3.80 1dqcA21 THR 73 HG23 0.04 -0.02 0.14 -0.04 1.22 1.34