============================================================================= 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 -19.839 -0.109 13.094 -99.200 -91.000 PHE 4 1.000 -17.024 2.887 4.997 -99.200 -91.000 TYR 9 0.840 -2.352 8.229 6.968 -99.200 -91.000 TYR 22 0.840 -3.891 7.063 -3.783 -99.200 -91.000 PHE 27 1.000 1.340 -4.148 2.525 -99.200 -91.000 TYR 28 0.840 -3.493 2.083 0.867 -99.200 -91.000 HIS 31 0.900 -4.819 -0.993 13.835 -99.200 -91.000 HIS 45 0.900 10.647 -0.113 -4.362 -99.200 -91.000 TYR 46 0.840 2.641 -1.865 -3.304 -99.200 -91.000 TYR 49 0.840 1.628 -12.104 -8.283 -99.200 -91.000 TRP 55 1.040 13.690 -9.174 -4.405 -99.200 -91.000 TRP6 55 1.020 15.693 -8.351 -3.381 -99.200 -91.000 HIS 69 0.900 13.878 8.349 -1.297 -99.200 -91.000 TRP 71 1.040 5.128 10.361 3.300 -99.200 -91.000 TRP6 71 1.020 3.339 9.988 1.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA17 TYR 1 HA -0.06 -0.07 0.18 -0.75 4.56 3.86 1dqcA17 TYR 1 HB2 -0.08 0.01 -0.03 -0.04 3.06 2.93 1dqcA17 TYR 1 HB3 -0.06 -0.02 0.03 -0.04 2.98 2.89 1dqcA17 TYR 1 HD2 -0.09 0.04 -0.27 -0.04 7.15 6.78 1dqcA17 TYR 1 HE2 -0.08 0.00 -0.06 -0.04 6.85 6.67 1dqcA17 LEU 2 H 0.01 0.10 0.08 -0.55 8.37 8.01 1dqcA17 LEU 2 HA -0.34 0.10 0.82 -0.75 4.35 4.18 1dqcA17 LEU 2 HB2 -0.07 -0.07 0.13 -0.04 1.64 1.60 1dqcA17 LEU 2 HB3 -0.10 0.12 0.02 -0.04 1.64 1.65 1dqcA17 LEU 2 HG -0.10 -0.01 -0.04 -0.04 1.64 1.45 1dqcA17 LEU 2 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1dqcA17 LEU 2 HD23 -0.16 0.02 0.03 -0.04 0.89 0.74 1dqcA17 ALA 3 H -0.72 0.12 0.18 -0.55 8.40 7.43 1dqcA17 ALA 3 HA -0.07 0.09 0.64 -0.75 4.34 4.25 1dqcA17 ALA 3 HB3 -0.30 0.00 0.08 -0.04 1.41 1.15 1dqcA17 PHE 4 H -1.07 -0.06 0.03 -0.55 8.34 6.68 1dqcA17 PHE 4 HA -0.04 0.43 0.83 -0.75 4.62 5.09 1dqcA17 PHE 4 HB2 -0.05 -0.17 0.19 -0.04 3.15 3.08 1dqcA17 PHE 4 HB3 -0.03 0.21 -0.03 -0.04 3.06 3.17 1dqcA17 PHE 4 HD2 -0.03 0.07 -0.28 -0.04 7.28 7.00 1dqcA17 PHE 4 HE2 -0.04 0.01 -0.02 -0.04 7.38 7.29 1dqcA17 PHE 4 HZ -0.05 0.01 0.01 -0.04 7.32 7.25 1dqcA17 ARG 5 H 0.17 0.26 0.14 -0.55 8.46 8.48 1dqcA17 ARG 5 HA 0.00 -0.03 0.31 -0.75 4.34 3.88 1dqcA17 ARG 5 HB2 0.34 0.15 -0.58 -0.04 1.90 1.76 1dqcA17 ARG 5 HB3 0.07 -0.02 0.21 -0.04 1.80 2.03 1dqcA17 ARG 5 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.64 1dqcA17 ARG 5 HG3 -0.00 -0.01 -0.04 -0.04 1.67 1.57 1dqcA17 ARG 5 HD2 0.14 0.03 -0.03 -0.04 3.22 3.33 1dqcA17 ARG 5 HD3 0.01 -0.01 0.00 -0.04 3.22 3.17 1dqcA17 CYS 6 H 0.01 0.18 -0.47 -0.55 8.50 7.67 1dqcA17 CYS 6 HA -0.03 0.11 0.52 -0.75 4.58 4.42 1dqcA17 CYS 6 HB2 -0.03 0.16 0.05 -0.04 2.97 3.11 1dqcA17 CYS 6 HB3 -0.04 -0.13 0.03 -0.04 2.97 2.79 1dqcA17 GLY 7 H -0.10 0.10 -0.83 -0.55 8.43 7.06 1dqcA17 GLY 7 HA2 -0.22 0.02 0.26 -0.51 4.01 3.55 1dqcA17 GLY 7 HA3 -0.25 0.21 0.70 -0.51 4.01 4.16 1dqcA17 ARG 8 H -0.52 0.19 0.08 -0.55 8.46 7.66 1dqcA17 ARG 8 HA -0.34 0.05 0.31 -0.75 4.34 3.60 1dqcA17 ARG 8 HB2 -0.34 0.02 0.11 -0.04 1.90 1.66 1dqcA17 ARG 8 HB3 -0.82 -0.02 0.11 -0.04 1.80 1.03 1dqcA17 ARG 8 HG2 -0.11 0.01 -0.18 -0.04 1.67 1.35 1dqcA17 ARG 8 HG3 -0.13 0.00 -0.11 -0.04 1.67 1.39 1dqcA17 ARG 8 HD2 -0.16 -0.03 0.01 -0.04 3.22 3.00 1dqcA17 ARG 8 HD3 -0.08 0.01 0.00 -0.04 3.22 3.11 1dqcA17 TYR 9 H -0.90 -0.02 -0.83 -0.55 8.29 5.99 1dqcA17 TYR 9 HA -0.17 0.12 0.54 -0.75 4.56 4.30 1dqcA17 TYR 9 HB2 -0.10 0.05 0.03 -0.04 3.06 3.00 1dqcA17 TYR 9 HB3 -0.09 0.02 0.16 -0.04 2.98 3.03 1dqcA17 TYR 9 HD2 -0.11 0.09 -0.12 -0.04 7.15 6.97 1dqcA17 TYR 9 HE2 -0.23 0.02 -0.04 -0.04 6.85 6.56 1dqcA17 SER 10 H -0.24 0.30 -0.82 -0.55 8.46 7.15 1dqcA17 SER 10 HA -0.06 -0.17 0.72 -0.75 4.49 4.23 1dqcA17 SER 10 HB2 -0.09 -0.03 -0.11 -0.04 3.95 3.68 1dqcA17 SER 10 HB3 -0.03 0.22 0.26 -0.04 3.93 4.34 1dqcA17 PRO 11 HA -0.15 0.06 0.44 -0.51 4.44 4.29 1dqcA17 PRO 11 HB2 -0.17 0.02 0.06 -0.04 2.28 2.15 1dqcA17 PRO 11 HB3 -0.46 -0.03 0.10 -0.04 2.02 1.59 1dqcA17 PRO 11 HG2 -0.88 0.01 -0.17 -0.04 2.03 0.95 1dqcA17 PRO 11 HG3 -3.01 0.03 0.03 -0.04 2.03 -0.96 1dqcA17 PRO 11 HD2 -0.32 0.13 -0.23 -0.04 3.68 3.22 1dqcA17 PRO 11 HD3 -0.51 0.32 0.13 -0.04 3.65 3.55 1dqcA17 CYS 12 H -0.06 -0.04 -0.96 -0.55 8.50 6.90 1dqcA17 CYS 12 HA 0.06 0.14 0.54 -0.75 4.58 4.57 1dqcA17 CYS 12 HB2 0.03 0.02 -0.39 -0.04 2.97 2.59 1dqcA17 CYS 12 HB3 0.06 -0.05 -0.12 -0.04 2.97 2.81 1dqcA17 LEU 13 H 0.06 0.02 0.04 -0.55 8.37 7.94 1dqcA17 LEU 13 HA 0.08 0.23 0.52 -0.75 4.35 4.42 1dqcA17 LEU 13 HB2 0.08 -0.03 -0.39 -0.04 1.64 1.26 1dqcA17 LEU 13 HB3 0.07 -0.02 -0.08 -0.04 1.64 1.58 1dqcA17 LEU 13 HG 0.19 0.11 0.05 -0.04 1.64 1.95 1dqcA17 LEU 13 HD13 0.17 -0.02 -0.10 -0.04 0.93 0.94 1dqcA17 LEU 13 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 1dqcA17 ASP 14 H 0.06 0.05 0.14 -0.55 8.40 8.11 1dqcA17 ASP 14 HA 0.04 0.16 0.92 -0.75 4.63 5.00 1dqcA17 ASP 14 HB2 0.03 0.04 0.05 -0.04 2.71 2.80 1dqcA17 ASP 14 HB3 0.04 -0.01 -0.08 -0.04 2.70 2.61 1dqcA17 ASP 15 H 0.04 0.08 0.10 -0.55 8.40 8.08 1dqcA17 ASP 15 HA 0.07 0.22 0.31 -0.75 4.63 4.48 1dqcA17 ASP 15 HB2 0.04 -0.06 0.18 -0.04 2.71 2.83 1dqcA17 ASP 15 HB3 0.04 0.02 0.03 -0.04 2.70 2.75 1dqcA17 GLY 16 H 0.08 0.22 0.36 -0.55 8.43 8.55 1dqcA17 GLY 16 HA2 0.06 -0.03 0.43 -0.51 4.01 3.97 1dqcA17 GLY 16 HA3 0.06 0.21 0.81 -0.51 4.01 4.57 1dqcA17 PRO 17 HA 0.40 0.02 0.67 -0.51 4.44 5.03 1dqcA17 PRO 17 HB2 -0.25 0.06 0.11 -0.04 2.28 2.16 1dqcA17 PRO 17 HB3 0.23 -0.04 0.18 -0.04 2.02 2.35 1dqcA17 PRO 17 HG2 -0.04 0.01 0.16 -0.04 2.03 2.12 1dqcA17 PRO 17 HG3 0.02 0.07 0.19 -0.04 2.03 2.26 1dqcA17 PRO 17 HD2 0.04 0.12 0.30 -0.04 3.68 4.10 1dqcA17 PRO 17 HD3 0.06 0.07 0.27 -0.04 3.65 4.02 1dqcA17 ASN 18 H 0.37 0.18 0.28 -0.55 8.53 8.82 1dqcA17 ASN 18 HA 0.04 0.09 0.61 -0.75 4.76 4.74 1dqcA17 ASN 18 HB2 0.23 0.12 -0.32 -0.04 2.88 2.87 1dqcA17 ASN 18 HB3 0.27 -0.02 0.09 -0.04 2.79 3.09 1dqcA17 ASN 18 HD21 0.12 0.00 -0.16 -0.04 7.03 6.95 1dqcA17 ASN 18 HD22 0.08 -0.06 0.00 -0.04 7.74 7.72 1dqcA17 VAL 19 H 0.11 0.18 0.19 -0.55 8.24 8.17 1dqcA17 VAL 19 HA -0.05 0.14 0.83 -0.75 4.13 4.29 1dqcA17 VAL 19 HB 0.09 0.03 0.07 -0.04 2.12 2.27 1dqcA17 VAL 19 HG13 0.10 0.01 -0.07 -0.04 0.97 0.96 1dqcA17 VAL 19 HG23 0.18 0.01 0.07 -0.04 0.95 1.17 1dqcA17 ASN 20 H -0.34 0.23 0.18 -0.55 8.53 8.06 1dqcA17 ASN 20 HA -0.55 0.15 0.64 -0.75 4.76 4.25 1dqcA17 ASN 20 HB2 -1.58 0.00 -0.04 -0.04 2.88 1.22 1dqcA17 ASN 20 HB3 -1.35 -0.06 -0.48 -0.04 2.79 0.87 1dqcA17 ASN 20 HD21 -1.29 -0.25 0.15 -0.04 7.03 5.60 1dqcA17 ASN 20 HD22 -1.17 0.16 0.01 -0.04 7.74 6.70 1dqcA17 LEU 21 H 0.30 0.26 0.09 -0.55 8.37 8.47 1dqcA17 LEU 21 HA -0.09 0.16 0.85 -0.75 4.35 4.52 1dqcA17 LEU 21 HB2 -0.37 0.06 0.09 -0.04 1.64 1.38 1dqcA17 LEU 21 HB3 -0.27 0.06 0.16 -0.04 1.64 1.55 1dqcA17 LEU 21 HG 0.03 0.08 -0.04 -0.04 1.64 1.67 1dqcA17 LEU 21 HD13 0.03 -0.02 -0.34 -0.04 0.93 0.56 1dqcA17 LEU 21 HD23 0.24 0.00 -0.08 -0.04 0.89 1.01 1dqcA17 TYR 22 H 0.17 0.18 -0.32 -0.55 8.29 7.76 1dqcA17 TYR 22 HA 0.12 0.06 0.78 -0.75 4.56 4.77 1dqcA17 TYR 22 HB2 0.27 0.06 0.01 -0.04 3.06 3.35 1dqcA17 TYR 22 HB3 0.24 0.05 0.14 -0.04 2.98 3.37 1dqcA17 TYR 22 HD2 0.17 -0.08 -0.03 -0.04 7.15 7.16 1dqcA17 TYR 22 HE2 0.10 0.02 -0.01 -0.04 6.85 6.92 1dqcA17 SER 23 H 0.07 0.08 -0.24 -0.55 8.46 7.83 1dqcA17 SER 23 HA 0.13 0.05 0.40 -0.75 4.49 4.33 1dqcA17 SER 23 HB2 0.34 0.10 -0.65 -0.04 3.95 3.71 1dqcA17 SER 23 HB3 0.08 0.29 0.10 -0.04 3.93 4.35 1dqcA17 CYS 24 H 0.08 0.62 0.16 -0.55 8.50 8.82 1dqcA17 CYS 24 HA 0.44 0.03 0.44 -0.75 4.58 4.74 1dqcA17 CYS 24 HB2 0.12 0.30 0.28 -0.04 2.97 3.63 1dqcA17 CYS 24 HB3 0.25 -0.04 0.10 -0.04 2.97 3.24 1dqcA17 CYS 25 H 0.08 0.07 -0.28 -0.55 8.50 7.81 1dqcA17 CYS 25 HA -0.08 0.08 0.55 -0.75 4.58 4.38 1dqcA17 CYS 25 HB2 -0.02 -0.02 0.03 -0.04 2.97 2.91 1dqcA17 CYS 25 HB3 -0.05 -0.02 0.06 -0.04 2.97 2.92 1dqcA17 SER 26 H 0.09 0.34 -0.58 -0.55 8.46 7.77 1dqcA17 SER 26 HA 0.00 0.22 0.64 -0.75 4.49 4.61 1dqcA17 SER 26 HB2 0.02 -0.13 -0.22 -0.04 3.95 3.59 1dqcA17 SER 26 HB3 -0.14 0.05 -0.48 -0.04 3.93 3.32 1dqcA17 PHE 27 H -0.49 0.23 0.10 -0.55 8.34 7.63 1dqcA17 PHE 27 HA -0.71 0.15 0.71 -0.75 4.62 4.01 1dqcA17 PHE 27 HB2 -0.34 0.14 0.25 -0.04 3.15 3.16 1dqcA17 PHE 27 HB3 -0.56 -0.11 -0.05 -0.04 3.06 2.30 1dqcA17 PHE 27 HD2 0.08 0.01 -0.12 -0.04 7.28 7.20 1dqcA17 PHE 27 HE2 0.05 -0.04 -0.12 -0.04 7.38 7.23 1dqcA17 PHE 27 HZ 0.03 0.03 -0.02 -0.04 7.32 7.32 1dqcA17 TYR 28 H 0.28 0.24 -0.35 -0.55 8.29 7.92 1dqcA17 TYR 28 HA -0.00 0.17 0.63 -0.75 4.56 4.60 1dqcA17 TYR 28 HB2 0.14 0.03 -0.05 -0.04 3.06 3.14 1dqcA17 TYR 28 HB3 0.09 -0.00 -0.27 -0.04 2.98 2.76 1dqcA17 TYR 28 HD2 0.05 0.11 -0.12 -0.04 7.15 7.15 1dqcA17 TYR 28 HE2 0.11 -0.04 -0.04 -0.04 6.85 6.84 1dqcA17 ASN 29 H 0.10 0.50 -0.03 -0.55 8.53 8.56 1dqcA17 ASN 29 HA 0.28 0.13 0.90 -0.75 4.76 5.32 1dqcA17 ASN 29 HB2 -0.08 0.16 0.10 -0.04 2.88 3.02 1dqcA17 ASN 29 HB3 0.04 -0.10 -0.01 -0.04 2.79 2.68 1dqcA17 ASN 29 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.90 1dqcA17 ASN 29 HD22 0.09 -0.00 -0.04 -0.04 7.74 7.75 1dqcA17 CYS 30 H 0.14 1.30 0.38 -0.55 8.50 9.77 1dqcA17 CYS 30 HA 0.08 0.10 0.51 -0.75 4.58 4.52 1dqcA17 CYS 30 HB2 0.08 -0.30 0.11 -0.04 2.97 2.83 1dqcA17 CYS 30 HB3 0.07 -0.15 -0.42 -0.04 2.97 2.43 1dqcA17 HIS 31 H 0.09 0.92 0.21 -0.55 8.41 9.09 1dqcA17 HIS 31 HA 0.01 0.04 0.72 -0.75 4.63 4.64 1dqcA17 HIS 31 HB2 0.00 0.05 -0.21 -0.04 3.26 3.07 1dqcA17 HIS 31 HB3 -0.00 -0.06 -0.03 -0.04 3.20 3.07 1dqcA17 HIS 31 HD2 -0.01 -0.01 -0.06 -0.04 6.97 6.84 1dqcA17 HIS 31 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 1dqcA17 LYS 32 H 0.05 0.09 0.06 -0.55 8.42 8.07 1dqcA17 LYS 32 HA -0.07 0.03 0.34 -0.75 4.32 3.87 1dqcA17 LYS 32 HB2 -0.54 -0.07 -0.43 -0.04 1.87 0.79 1dqcA17 LYS 32 HB3 -0.33 0.14 0.38 -0.04 1.79 1.95 1dqcA17 LYS 32 HG2 -0.13 -0.05 0.14 -0.04 1.46 1.38 1dqcA17 LYS 32 HG3 -0.10 0.03 0.10 -0.04 1.46 1.45 1dqcA17 LYS 32 HD2 -0.08 -0.00 0.01 -0.04 1.69 1.58 1dqcA17 LYS 32 HD3 -0.23 -0.00 -0.04 -0.04 1.68 1.36 1dqcA17 LYS 32 HE2 -0.08 -0.01 -0.00 -0.04 2.99 2.86 1dqcA17 LYS 32 HE3 -0.13 0.02 0.02 -0.04 2.99 2.85 1dqcA17 CYS 33 H -0.12 0.09 0.16 -0.55 8.50 8.08 1dqcA17 CYS 33 HA -0.04 0.31 0.66 -0.75 4.58 4.75 1dqcA17 CYS 33 HB2 -0.06 0.15 0.06 -0.04 2.97 3.08 1dqcA17 CYS 33 HB3 -0.05 -0.11 0.18 -0.04 2.97 2.94 1dqcA17 LEU 34 H -0.07 0.20 -0.97 -0.55 8.37 6.98 1dqcA17 LEU 34 HA -0.03 0.03 0.66 -0.75 4.35 4.26 1dqcA17 LEU 34 HB2 -0.01 0.27 0.16 -0.04 1.64 2.02 1dqcA17 LEU 34 HB3 -0.04 0.04 -0.23 -0.04 1.64 1.37 1dqcA17 LEU 34 HG -0.16 0.19 -0.03 -0.04 1.64 1.61 1dqcA17 LEU 34 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.75 1dqcA17 LEU 34 HD23 -0.10 -0.03 -0.10 -0.04 0.89 0.62 1dqcA17 ALA 35 H -0.01 1.38 0.55 -0.55 8.40 9.78 1dqcA17 ALA 35 HA 0.07 0.06 0.93 -0.75 4.34 4.65 1dqcA17 ALA 35 HB3 -0.00 -0.14 -0.44 -0.04 1.41 0.78 1dqcA17 ARG 36 H 0.08 0.18 0.11 -0.55 8.46 8.29 1dqcA17 ARG 36 HA -0.02 0.05 0.59 -0.75 4.34 4.21 1dqcA17 ARG 36 HB2 0.06 0.01 0.07 -0.04 1.90 2.00 1dqcA17 ARG 36 HB3 -0.04 -0.02 -0.05 -0.04 1.80 1.65 1dqcA17 ARG 36 HG2 -0.05 -0.01 -0.03 -0.04 1.67 1.54 1dqcA17 ARG 36 HG3 -0.09 0.01 0.02 -0.04 1.67 1.57 1dqcA17 ARG 36 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 1dqcA17 ARG 36 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1dqcA17 LEU 37 H -0.08 0.08 0.15 -0.55 8.37 7.97 1dqcA17 LEU 37 HA -0.06 0.38 0.63 -0.75 4.35 4.55 1dqcA17 LEU 37 HB2 -0.07 -0.10 0.11 -0.04 1.64 1.55 1dqcA17 LEU 37 HB3 -0.01 0.02 -0.12 -0.04 1.64 1.49 1dqcA17 LEU 37 HG 0.20 0.05 -0.09 -0.04 1.64 1.77 1dqcA17 LEU 37 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1dqcA17 LEU 37 HD23 0.34 -0.00 -0.19 -0.04 0.89 1.00 1dqcA17 GLU 38 H -0.69 0.24 0.06 -0.55 8.60 7.66 1dqcA17 GLU 38 HA -0.24 0.05 0.49 -0.75 4.29 3.83 1dqcA17 GLU 38 HB2 -1.76 -0.13 0.05 -0.04 2.09 0.20 1dqcA17 GLU 38 HB3 -0.30 0.06 0.02 -0.04 1.99 1.73 1dqcA17 GLU 38 HG2 -0.93 0.02 -0.10 -0.04 2.34 1.30 1dqcA17 GLU 38 HG3 -0.26 0.02 -0.06 -0.04 2.34 2.00 1dqcA17 ASN 39 H -0.11 0.09 0.16 -0.55 8.53 8.13 1dqcA17 ASN 39 HA -0.05 0.26 0.69 -0.75 4.76 4.90 1dqcA17 ASN 39 HB2 -0.05 0.01 0.08 -0.04 2.88 2.88 1dqcA17 ASN 39 HB3 -0.05 0.00 0.05 -0.04 2.79 2.75 1dqcA17 ASN 39 HD21 -0.02 0.09 0.03 -0.04 7.03 7.09 1dqcA17 ASN 39 HD22 -0.05 -0.08 0.12 -0.04 7.74 7.69 1dqcA17 CYS 40 H -0.05 0.15 0.24 -0.55 8.50 8.29 1dqcA17 CYS 40 HA -0.02 0.18 0.64 -0.75 4.58 4.62 1dqcA17 CYS 40 HB2 -0.09 0.13 0.10 -0.04 2.97 3.06 1dqcA17 CYS 40 HB3 -0.13 -0.14 -0.16 -0.04 2.97 2.50 1dqcA17 PRO 41 HA -0.05 0.11 0.32 -0.51 4.44 4.31 1dqcA17 PRO 41 HB2 -0.09 0.08 0.15 -0.04 2.28 2.38 1dqcA17 PRO 41 HB3 -0.06 0.05 0.07 -0.04 2.02 2.04 1dqcA17 PRO 41 HG2 -0.19 -0.02 -0.11 -0.04 2.03 1.67 1dqcA17 PRO 41 HG3 -0.13 0.08 -0.00 -0.04 2.03 1.94 1dqcA17 PRO 41 HD2 -0.11 0.00 0.00 -0.04 3.68 3.53 1dqcA17 PRO 41 HD3 -0.05 0.20 0.11 -0.04 3.65 3.87 1dqcA17 LYS 42 H -0.06 0.81 -0.08 -0.55 8.42 8.54 1dqcA17 LYS 42 HA -0.05 -0.04 0.34 -0.75 4.32 3.81 1dqcA17 LYS 42 HB2 -0.03 -0.02 -0.32 -0.04 1.87 1.46 1dqcA17 LYS 42 HB3 -0.01 0.03 0.16 -0.04 1.79 1.93 1dqcA17 LYS 42 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 1dqcA17 LYS 42 HG3 -0.02 -0.03 0.10 -0.04 1.46 1.46 1dqcA17 LYS 42 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1dqcA17 LYS 42 HD3 -0.03 0.05 0.06 -0.04 1.68 1.72 1dqcA17 LYS 42 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1dqcA17 LYS 42 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 1dqcA17 GLY 43 H -0.08 0.09 -0.03 -0.55 8.43 7.86 1dqcA17 GLY 43 HA2 0.03 -0.02 0.31 -0.51 4.01 3.82 1dqcA17 GLY 43 HA3 -0.03 0.25 0.75 -0.51 4.01 4.47 1dqcA17 LEU 44 H -0.15 -0.03 -0.24 -0.55 8.37 7.39 1dqcA17 LEU 44 HA -0.17 0.17 0.76 -0.75 4.35 4.35 1dqcA17 LEU 44 HB2 -0.24 -0.07 -0.17 -0.04 1.64 1.12 1dqcA17 LEU 44 HB3 -0.29 -0.01 -0.24 -0.04 1.64 1.06 1dqcA17 LEU 44 HG -0.71 0.00 -0.51 -0.04 1.64 0.39 1dqcA17 LEU 44 HD13 -0.45 0.02 -0.15 -0.04 0.93 0.31 1dqcA17 LEU 44 HD23 -1.81 -0.00 -0.26 -0.04 0.89 -1.23 1dqcA17 HIS 45 H -0.03 0.72 0.10 -0.55 8.41 8.66 1dqcA17 HIS 45 HA 0.02 0.06 0.79 -0.75 4.63 4.73 1dqcA17 HIS 45 HB2 -0.00 -0.09 -0.27 -0.04 3.26 2.86 1dqcA17 HIS 45 HB3 -0.06 0.09 -0.02 -0.04 3.20 3.17 1dqcA17 HIS 45 HD2 0.03 0.10 -0.05 -0.04 6.97 7.01 1dqcA17 HIS 45 HE1 0.03 -0.05 -0.02 -0.04 7.75 7.67 1dqcA17 TYR 46 H 0.21 0.23 0.07 -0.55 8.29 8.25 1dqcA17 TYR 46 HA 0.17 -0.03 0.23 -0.75 4.56 4.17 1dqcA17 TYR 46 HB2 0.35 -0.07 -0.16 -0.04 3.06 3.14 1dqcA17 TYR 46 HB3 0.12 0.17 -0.18 -0.04 2.98 3.05 1dqcA17 TYR 46 HD2 0.09 0.08 -0.08 -0.04 7.15 7.19 1dqcA17 TYR 46 HE2 0.02 -0.10 0.03 -0.04 6.85 6.75 1dqcA17 ASN 47 H 0.24 0.46 0.18 -0.55 8.53 8.87 1dqcA17 ASN 47 HA -0.35 0.15 0.82 -0.75 4.76 4.64 1dqcA17 ASN 47 HB2 -0.04 0.05 -0.22 -0.04 2.88 2.62 1dqcA17 ASN 47 HB3 -0.01 0.06 -0.07 -0.04 2.79 2.72 1dqcA17 ASN 47 HD21 -0.11 0.14 0.21 -0.04 7.03 7.23 1dqcA17 ASN 47 HD22 0.06 0.10 -0.01 -0.04 7.74 7.85 1dqcA17 ALA 48 H 0.04 0.27 0.12 -0.55 8.40 8.29 1dqcA17 ALA 48 HA 0.02 0.14 0.42 -0.75 4.34 4.16 1dqcA17 ALA 48 HB3 0.20 0.02 0.10 -0.04 1.41 1.69 1dqcA17 TYR 49 H 0.14 0.14 -0.09 -0.55 8.29 7.92 1dqcA17 TYR 49 HA -0.01 0.08 0.37 -0.75 4.56 4.25 1dqcA17 TYR 49 HB2 -0.02 0.02 0.10 -0.04 3.06 3.13 1dqcA17 TYR 49 HB3 -0.03 0.01 0.01 -0.04 2.98 2.93 1dqcA17 TYR 49 HD2 -0.01 -0.01 -0.07 -0.04 7.15 7.02 1dqcA17 TYR 49 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1dqcA17 LEU 50 H -0.02 0.12 -0.92 -0.55 8.37 7.01 1dqcA17 LEU 50 HA -0.21 0.21 0.78 -0.75 4.35 4.37 1dqcA17 LEU 50 HB2 -0.01 0.02 -0.13 -0.04 1.64 1.49 1dqcA17 LEU 50 HB3 -0.04 -0.00 0.00 -0.04 1.64 1.56 1dqcA17 LEU 50 HG 0.21 -0.08 -0.48 -0.04 1.64 1.25 1dqcA17 LEU 50 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.87 1dqcA17 LEU 50 HD23 -0.14 0.07 -0.01 -0.04 0.89 0.78 1dqcA17 LYS 51 H -0.12 0.23 -0.11 -0.55 8.42 7.88 1dqcA17 LYS 51 HA -0.26 -0.02 0.30 -0.75 4.32 3.59 1dqcA17 LYS 51 HB2 -0.11 0.07 -0.74 -0.04 1.87 1.05 1dqcA17 LYS 51 HB3 -0.10 -0.05 0.20 -0.04 1.79 1.79 1dqcA17 LYS 51 HG2 -0.09 0.01 0.01 -0.04 1.46 1.35 1dqcA17 LYS 51 HG3 -0.09 0.03 -0.04 -0.04 1.46 1.32 1dqcA17 LYS 51 HD2 -0.06 -0.00 -0.03 -0.04 1.69 1.56 1dqcA17 LYS 51 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 1dqcA17 LYS 51 HE2 -0.09 0.02 -0.11 -0.04 2.99 2.78 1dqcA17 LYS 51 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1dqcA17 VAL 52 H -0.16 0.21 -0.50 -0.55 8.24 7.24 1dqcA17 VAL 52 HA -0.11 0.10 0.58 -0.75 4.13 3.94 1dqcA17 VAL 52 HB 0.02 -0.13 0.14 -0.04 2.12 2.10 1dqcA17 VAL 52 HG13 -0.04 0.12 -0.27 -0.04 0.97 0.74 1dqcA17 VAL 52 HG23 -0.03 0.03 -0.21 -0.04 0.95 0.69 1dqcA17 CYS 53 H 0.07 0.16 0.09 -0.55 8.50 8.28 1dqcA17 CYS 53 HA 0.12 -0.03 0.58 -0.75 4.58 4.49 1dqcA17 CYS 53 HB2 0.07 0.03 0.06 -0.04 2.97 3.10 1dqcA17 CYS 53 HB3 -0.05 -0.02 -0.16 -0.04 2.97 2.69 1dqcA17 ASP 54 H -0.02 1.26 0.22 -0.55 8.40 9.31 1dqcA17 ASP 54 HA -0.16 0.13 0.77 -0.75 4.63 4.62 1dqcA17 ASP 54 HB2 0.02 0.01 -0.32 -0.04 2.71 2.38 1dqcA17 ASP 54 HB3 0.01 0.09 -0.07 -0.04 2.70 2.70 1dqcA17 TRP 55 H 0.03 0.13 0.13 -0.55 7.97 7.71 1dqcA17 TRP 55 HA 0.06 0.14 0.45 -0.75 4.62 4.51 1dqcA17 TRP 55 HB2 0.01 -0.04 0.07 -0.04 3.23 3.23 1dqcA17 TRP 55 HB3 0.01 -0.01 0.13 -0.04 3.23 3.32 1dqcA17 TRP 55 HD1 0.02 0.00 0.07 -0.04 7.22 7.26 1dqcA17 TRP 55 HE1 0.02 0.03 0.01 -0.04 10.20 10.22 1dqcA17 TRP 55 HE3 0.04 0.02 0.11 -0.04 7.59 7.72 1dqcA17 TRP 55 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.41 1dqcA17 TRP 55 HZ3 0.03 0.05 0.03 -0.04 7.13 7.19 1dqcA17 TRP 55 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 1dqcA17 PRO 56 HA -0.11 0.16 0.50 -0.51 4.44 4.47 1dqcA17 PRO 56 HB2 -0.10 0.05 -0.00 -0.04 2.28 2.18 1dqcA17 PRO 56 HB3 -0.15 0.09 0.06 -0.04 2.02 1.98 1dqcA17 PRO 56 HG2 0.15 0.01 0.11 -0.04 2.03 2.26 1dqcA17 PRO 56 HG3 0.24 0.13 0.07 -0.04 2.03 2.43 1dqcA17 PRO 56 HD2 0.55 0.08 0.28 -0.04 3.68 4.55 1dqcA17 PRO 56 HD3 0.37 0.27 0.23 -0.04 3.65 4.48 1dqcA17 SER 57 H 0.14 0.16 -0.08 -0.55 8.46 8.13 1dqcA17 SER 57 HA -0.01 0.14 0.47 -0.75 4.49 4.34 1dqcA17 SER 57 HB2 0.02 -0.03 0.11 -0.04 3.95 4.00 1dqcA17 SER 57 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.89 1dqcA17 LYS 58 H 0.09 0.01 -0.86 -0.55 8.42 7.11 1dqcA17 LYS 58 HA -0.00 0.23 0.81 -0.75 4.32 4.60 1dqcA17 LYS 58 HB2 0.19 -0.16 -0.11 -0.04 1.87 1.75 1dqcA17 LYS 58 HB3 0.12 0.03 -0.13 -0.04 1.79 1.77 1dqcA17 LYS 58 HG2 0.01 0.11 0.02 -0.04 1.46 1.57 1dqcA17 LYS 58 HG3 0.05 -0.04 -0.10 -0.04 1.46 1.33 1dqcA17 LYS 58 HD2 0.13 -0.04 -0.05 -0.04 1.69 1.69 1dqcA17 LYS 58 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1dqcA17 LYS 58 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1dqcA17 LYS 58 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1dqcA17 ALA 59 H 0.03 0.36 0.02 -0.55 8.40 8.27 1dqcA17 ALA 59 HA -0.07 -0.05 0.46 -0.75 4.34 3.92 1dqcA17 ALA 59 HB3 -0.11 0.01 0.06 -0.04 1.41 1.33 1dqcA17 GLY 60 H -0.08 0.14 -0.21 -0.55 8.43 7.74 1dqcA17 GLY 60 HA2 -0.08 -0.01 0.33 -0.51 4.01 3.74 1dqcA17 GLY 60 HA3 -0.07 0.04 0.21 -0.51 4.01 3.68 1dqcA17 CYS 61 H -0.10 0.10 0.07 -0.55 8.50 8.02 1dqcA17 CYS 61 HA -0.03 0.17 0.85 -0.75 4.58 4.82 1dqcA17 CYS 61 HB2 -0.08 0.12 -0.03 -0.04 2.97 2.93 1dqcA17 CYS 61 HB3 -0.00 0.01 0.11 -0.04 2.97 3.05 1dqcA17 THR 62 H 0.05 0.12 0.16 -0.55 8.28 8.06 1dqcA17 THR 62 HA -0.01 0.23 0.83 -0.75 4.39 4.68 1dqcA17 THR 62 HB -0.01 0.04 -0.14 -0.04 4.32 4.17 1dqcA17 THR 62 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 1dqcA17 SER 63 H 0.06 -0.04 -0.03 -0.55 8.46 7.90 1dqcA17 SER 63 HA -0.12 0.12 0.36 -0.75 4.49 4.10 1dqcA17 SER 63 HB2 0.05 0.07 -0.22 -0.04 3.95 3.81 1dqcA17 SER 63 HB3 -0.03 -0.24 -0.62 -0.04 3.93 3.00 1dqcA17 VAL 64 H -0.21 0.61 0.17 -0.55 8.24 8.26 1dqcA17 VAL 64 HA -0.05 0.13 0.42 -0.75 4.13 3.88 1dqcA17 VAL 64 HB 0.03 -0.05 0.07 -0.04 2.12 2.14 1dqcA17 VAL 64 HG13 0.03 0.00 0.08 -0.04 0.97 1.03 1dqcA17 VAL 64 HG23 -0.24 0.01 0.17 -0.04 0.95 0.85 1dqcA17 ASN 65 H -0.00 -0.11 -0.68 -0.55 8.53 7.19 1dqcA17 ASN 65 HA -0.07 0.26 0.72 -0.75 4.76 4.91 1dqcA17 ASN 65 HB2 -0.12 0.12 -0.21 -0.04 2.88 2.63 1dqcA17 ASN 65 HB3 0.02 -0.23 -0.29 -0.04 2.79 2.25 1dqcA17 ASN 65 HD21 -0.23 0.11 -0.03 -0.04 7.03 6.84 1dqcA17 ASN 65 HD22 -0.34 -0.05 -0.14 -0.04 7.74 7.17 1dqcA17 LYS 66 H -0.02 0.27 -0.11 -0.55 8.42 8.00 1dqcA17 LYS 66 HA 0.03 0.04 0.43 -0.75 4.32 4.06 1dqcA17 LYS 66 HB2 0.00 -0.09 0.13 -0.04 1.87 1.87 1dqcA17 LYS 66 HB3 -0.00 0.03 0.01 -0.04 1.79 1.78 1dqcA17 LYS 66 HG2 -0.01 0.04 -0.30 -0.04 1.46 1.15 1dqcA17 LYS 66 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 1dqcA17 LYS 66 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 1dqcA17 LYS 66 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 1dqcA17 LYS 66 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1dqcA17 LYS 66 HE3 -0.02 0.08 -0.08 -0.04 2.99 2.94 1dqcA17 GLU 67 H 0.01 0.08 0.06 -0.55 8.60 8.21 1dqcA17 GLU 67 HA 0.10 0.02 0.53 -0.75 4.29 4.18 1dqcA17 GLU 67 HB2 0.04 0.01 0.16 -0.04 2.09 2.26 1dqcA17 GLU 67 HB3 0.16 0.07 0.01 -0.04 1.99 2.18 1dqcA17 GLU 67 HG2 0.08 0.00 0.01 -0.04 2.34 2.39 1dqcA17 GLU 67 HG3 0.03 -0.07 -0.01 -0.04 2.34 2.25 1dqcA17 CYS 68 H -0.05 0.07 0.10 -0.55 8.50 8.07 1dqcA17 CYS 68 HA -0.27 -0.00 0.21 -0.75 4.58 3.76 1dqcA17 CYS 68 HB2 -0.42 0.05 0.17 -0.04 2.97 2.72 1dqcA17 CYS 68 HB3 -1.38 -0.01 0.14 -0.04 2.97 1.67 1dqcA17 HIS 69 H -0.55 0.04 0.09 -0.55 8.41 7.45 1dqcA17 HIS 69 HA -0.07 -0.11 0.39 -0.75 4.63 4.10 1dqcA17 HIS 69 HB2 -0.06 0.14 0.14 -0.04 3.26 3.45 1dqcA17 HIS 69 HB3 -0.03 -0.00 0.04 -0.04 3.20 3.16 1dqcA17 HIS 69 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.92 1dqcA17 HIS 69 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.64 1dqcA17 LEU 70 H -0.22 -0.25 0.10 -0.55 8.37 7.45 1dqcA17 LEU 70 HA -0.18 0.26 0.74 -0.75 4.35 4.41 1dqcA17 LEU 70 HB2 -1.06 -0.18 -0.14 -0.04 1.64 0.21 1dqcA17 LEU 70 HB3 -1.01 0.02 -0.09 -0.04 1.64 0.52 1dqcA17 LEU 70 HG -0.23 0.32 0.08 -0.04 1.64 1.77 1dqcA17 LEU 70 HD13 -0.36 -0.04 -0.28 -0.04 0.93 0.22 1dqcA17 LEU 70 HD23 -0.31 -0.03 -0.03 -0.04 0.89 0.48 1dqcA17 TRP 71 H -0.52 -0.12 0.16 -0.55 7.97 6.94 1dqcA17 TRP 71 HA 0.03 0.26 0.75 -0.75 4.62 4.91 1dqcA17 TRP 71 HB2 0.03 0.06 0.04 -0.04 3.23 3.32 1dqcA17 TRP 71 HB3 0.04 0.10 -0.14 -0.04 3.23 3.19 1dqcA17 TRP 71 HD1 0.00 -0.04 -0.52 -0.04 7.22 6.63 1dqcA17 TRP 71 HE1 -0.01 -0.02 -0.07 -0.04 10.20 10.06 1dqcA17 TRP 71 HE3 0.07 0.04 -0.10 -0.04 7.59 7.56 1dqcA17 TRP 71 HZ2 0.05 -0.02 -0.02 -0.04 7.44 7.42 1dqcA17 TRP 71 HZ3 0.10 0.01 -0.03 -0.04 7.13 7.17 1dqcA17 TRP 71 HH2 0.13 0.30 0.08 -0.04 7.19 7.67 1dqcA17 LYS 72 H 0.20 -0.24 0.11 -0.55 8.42 7.93 1dqcA17 LYS 72 HA 0.16 -0.04 0.38 -0.75 4.32 4.07 1dqcA17 LYS 72 HB2 0.10 -0.04 -0.04 -0.04 1.87 1.85 1dqcA17 LYS 72 HB3 0.14 0.21 -0.31 -0.04 1.79 1.79 1dqcA17 LYS 72 HG2 0.06 -0.01 0.01 -0.04 1.46 1.48 1dqcA17 LYS 72 HG3 0.07 0.04 0.08 -0.04 1.46 1.61 1dqcA17 LYS 72 HD2 0.09 -0.02 -0.09 -0.04 1.69 1.62 1dqcA17 LYS 72 HD3 0.06 -0.05 0.01 -0.04 1.68 1.66 1dqcA17 LYS 72 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 1dqcA17 LYS 72 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 1dqcA17 THR 73 H 0.29 -0.03 -0.03 -0.55 8.28 7.97 1dqcA17 THR 73 HA -0.10 0.11 0.10 -0.75 4.39 3.75 1dqcA17 THR 73 HB 0.00 0.05 0.05 -0.04 4.32 4.37 1dqcA17 THR 73 HG23 -0.14 0.02 0.01 -0.04 1.22 1.07