============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 4 0.840 9.403 2.252 -6.852 -99.200 -91.000 TRP 20 1.040 12.030 4.834 -1.539 -99.200 -91.000 TRP6 20 1.020 12.267 3.769 -3.671 -99.200 -91.000 TRP 24 1.040 6.066 -10.222 3.343 -99.200 -91.000 TRP6 24 1.020 4.910 -11.045 1.412 -99.200 -91.000 HIS 35 0.900 -3.400 10.781 -0.527 -99.200 -91.000 TRP 36 1.040 -1.117 9.868 -3.538 -99.200 -91.000 TRP6 36 1.020 -2.309 10.089 -5.597 -99.200 -91.000 TRP 53 1.040 -5.946 -4.122 9.214 -99.200 -91.000 TRP6 53 1.020 -4.650 -5.676 7.953 -99.200 -91.000 PHE 79 1.000 -9.726 2.018 5.331 -99.200 -91.000 TYR 80 0.840 -5.706 9.208 9.001 -99.200 -91.000 TYR 84 0.840 1.973 -0.744 3.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wktA16 GLY 1 HA2 0.06 0.02 0.13 -0.51 4.01 3.71 1wktA16 GLY 1 HA3 0.05 -0.04 0.19 -0.51 4.01 3.70 1wktA16 ASP 2 H 0.10 0.10 0.06 -0.55 8.40 8.12 1wktA16 ASP 2 HA 0.17 0.02 0.39 -0.75 4.63 4.46 1wktA16 ASP 2 HB2 0.10 0.00 -0.01 -0.04 2.71 2.76 1wktA16 ASP 2 HB3 0.06 0.01 -0.10 -0.04 2.70 2.63 1wktA16 GLY 3 H 0.02 0.68 0.64 -0.55 8.43 9.22 1wktA16 GLY 3 HA2 -0.43 -0.06 0.83 -0.51 4.01 3.84 1wktA16 GLY 3 HA3 -0.17 -0.12 0.47 -0.51 4.01 3.68 1wktA16 TYR 4 H -0.42 0.26 0.00 -0.55 8.29 7.58 1wktA16 TYR 4 HA 0.05 0.13 0.45 -0.75 4.56 4.44 1wktA16 TYR 4 HB2 -0.11 -0.05 -0.08 -0.04 3.06 2.78 1wktA16 TYR 4 HB3 0.12 0.20 -0.20 -0.04 2.98 3.06 1wktA16 TYR 4 HD2 0.06 0.18 -0.24 -0.04 7.15 7.11 1wktA16 TYR 4 HE2 0.08 0.08 -0.08 -0.04 6.85 6.90 1wktA16 LEU 5 H 0.17 0.22 -0.08 -0.55 8.37 8.14 1wktA16 LEU 5 HA 0.12 0.19 0.39 -0.75 4.35 4.30 1wktA16 LEU 5 HB2 0.10 -0.01 -0.05 -0.04 1.64 1.64 1wktA16 LEU 5 HB3 0.13 -0.04 0.14 -0.04 1.64 1.83 1wktA16 LEU 5 HG 0.07 0.08 -0.04 -0.04 1.64 1.71 1wktA16 LEU 5 HD13 0.04 0.04 0.01 -0.04 0.93 0.98 1wktA16 LEU 5 HD23 0.10 -0.03 -0.13 -0.04 0.89 0.80 1wktA16 ILE 6 H 0.09 0.47 0.14 -0.55 8.25 8.40 1wktA16 ILE 6 HA -0.03 0.21 0.75 -0.75 4.18 4.36 1wktA16 ILE 6 HB -0.48 -0.01 -0.04 -0.04 1.89 1.32 1wktA16 ILE 6 HG12 -0.37 0.04 0.04 -0.04 1.49 1.15 1wktA16 ILE 6 HG13 -0.45 0.02 -0.29 -0.04 1.21 0.44 1wktA16 ILE 6 HG23 -0.69 0.01 -0.13 -0.04 0.93 0.07 1wktA16 ILE 6 HD13 -2.34 -0.01 -0.13 -0.04 0.88 -1.64 1wktA16 MET 7 H -0.06 0.18 0.22 -0.55 8.47 8.27 1wktA16 MET 7 HA -0.04 0.23 0.89 -0.75 4.52 4.84 1wktA16 MET 7 HB2 -0.11 0.04 -0.03 -0.04 2.15 2.01 1wktA16 MET 7 HB3 -0.15 -0.02 -0.02 -0.04 2.03 1.80 1wktA16 MET 7 HG2 -0.19 -0.03 0.01 -0.04 2.63 2.38 1wktA16 MET 7 HG3 -0.19 0.01 -0.09 -0.04 2.56 2.24 1wktA16 MET 7 HE3 -0.25 0.01 -0.23 -0.04 2.10 1.59 1wktA16 CYS 8 H 0.04 0.74 0.38 -0.55 8.50 9.10 1wktA16 CYS 8 HA -0.00 0.18 0.95 -0.75 4.58 4.96 1wktA16 CYS 8 HB2 0.07 0.18 -0.06 -0.04 2.97 3.12 1wktA16 CYS 8 HB3 -0.02 -0.12 -0.07 -0.04 2.97 2.73 1wktA16 LYS 9 H 0.04 0.45 0.19 -0.55 8.42 8.55 1wktA16 LYS 9 HA 0.26 0.13 0.93 -0.75 4.32 4.89 1wktA16 LYS 9 HB2 0.12 0.03 0.05 -0.04 1.87 2.04 1wktA16 LYS 9 HB3 0.10 0.10 -0.07 -0.04 1.79 1.88 1wktA16 LYS 9 HG2 0.05 0.19 0.13 -0.04 1.46 1.79 1wktA16 LYS 9 HG3 0.00 -0.17 0.05 -0.04 1.46 1.30 1wktA16 LYS 9 HD2 0.05 0.04 0.01 -0.04 1.69 1.75 1wktA16 LYS 9 HD3 0.02 -0.12 0.09 -0.04 1.68 1.63 1wktA16 LYS 9 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.81 1wktA16 LYS 9 HE3 0.01 0.03 -0.29 -0.04 2.99 2.70 1wktA16 ASN 10 H -0.11 0.06 -0.09 -0.55 8.53 7.84 1wktA16 ASN 10 HA -1.17 0.25 0.58 -0.75 4.76 3.67 1wktA16 ASN 10 HB2 -0.44 -0.06 0.10 -0.04 2.88 2.44 1wktA16 ASN 10 HB3 -0.21 0.13 -0.16 -0.04 2.79 2.51 1wktA16 ASN 10 HD21 -0.15 0.05 -0.14 -0.04 7.03 6.75 1wktA16 ASN 10 HD22 -0.10 0.23 -0.23 -0.04 7.74 7.60 1wktA16 CYS 11 H -0.89 0.20 0.04 -0.55 8.50 7.30 1wktA16 CYS 11 HA -0.30 0.15 0.37 -0.75 4.58 4.05 1wktA16 CYS 11 HB2 -1.44 0.03 -0.02 -0.04 2.97 1.50 1wktA16 CYS 11 HB3 -0.51 0.02 0.01 -0.04 2.97 2.45 1wktA16 ASP 12 H -0.25 0.04 -0.52 -0.55 8.40 7.12 1wktA16 ASP 12 HA -0.04 0.24 0.74 -0.75 4.63 4.81 1wktA16 ASP 12 HB2 -0.11 0.08 -0.15 -0.04 2.71 2.48 1wktA16 ASP 12 HB3 -0.10 -0.02 0.08 -0.04 2.70 2.62 1wktA16 PRO 13 HA 0.04 0.19 0.28 -0.51 4.44 4.44 1wktA16 PRO 13 HB2 0.22 0.02 -0.08 -0.04 2.28 2.40 1wktA16 PRO 13 HB3 0.08 0.04 0.00 -0.04 2.02 2.10 1wktA16 PRO 13 HG2 0.24 0.05 -0.06 -0.04 2.03 2.21 1wktA16 PRO 13 HG3 0.05 0.05 -0.09 -0.04 2.03 1.99 1wktA16 PRO 13 HD2 0.07 0.12 0.08 -0.04 3.68 3.91 1wktA16 PRO 13 HD3 0.01 0.22 -0.30 -0.04 3.65 3.53 1wktA16 ASN 14 H 0.06 0.01 -0.53 -0.55 8.53 7.53 1wktA16 ASN 14 HA 0.07 0.12 0.49 -0.75 4.76 4.69 1wktA16 ASN 14 HB2 0.06 0.01 0.02 -0.04 2.88 2.93 1wktA16 ASN 14 HB3 0.03 -0.05 0.01 -0.04 2.79 2.73 1wktA16 ASN 14 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 1wktA16 ASN 14 HD22 0.01 0.01 -0.06 -0.04 7.74 7.65 1wktA16 THR 15 H -0.00 0.13 -0.13 -0.55 8.28 7.73 1wktA16 THR 15 HA 0.00 0.19 0.72 -0.75 4.39 4.55 1wktA16 THR 15 HB -0.02 0.00 0.15 -0.04 4.32 4.41 1wktA16 THR 15 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.05 1wktA16 GLY 16 H 0.01 0.27 -0.32 -0.55 8.43 7.85 1wktA16 GLY 16 HA2 0.00 0.11 0.74 -0.51 4.01 4.35 1wktA16 GLY 16 HA3 -0.03 -0.13 0.14 -0.51 4.01 3.49 1wktA16 SER 17 H 0.04 0.12 0.09 -0.55 8.46 8.17 1wktA16 SER 17 HA 0.13 0.11 0.64 -0.75 4.49 4.61 1wktA16 SER 17 HB2 0.06 -0.03 0.14 -0.04 3.95 4.08 1wktA16 SER 17 HB3 0.08 0.05 -0.02 -0.04 3.93 4.01 1wktA16 CYS 18 H 0.20 0.23 0.30 -0.55 8.50 8.68 1wktA16 CYS 18 HA -0.04 0.13 1.02 -0.75 4.58 4.93 1wktA16 CYS 18 HB2 -0.38 -0.03 0.05 -0.04 2.97 2.56 1wktA16 CYS 18 HB3 -0.50 0.04 -0.03 -0.04 2.97 2.44 1wktA16 ASP 19 H -0.10 0.60 0.28 -0.55 8.40 8.62 1wktA16 ASP 19 HA 0.08 0.13 0.75 -0.75 4.63 4.84 1wktA16 ASP 19 HB2 0.09 0.02 0.04 -0.04 2.71 2.81 1wktA16 ASP 19 HB3 0.06 0.05 0.05 -0.04 2.70 2.83 1wktA16 TRP 20 H 0.26 0.42 0.08 -0.55 7.97 8.18 1wktA16 TRP 20 HA -0.01 0.10 0.53 -0.75 4.62 4.48 1wktA16 TRP 20 HB2 -0.02 0.02 0.18 -0.04 3.23 3.37 1wktA16 TRP 20 HB3 -0.03 0.01 0.17 -0.04 3.23 3.33 1wktA16 TRP 20 HD1 -0.05 0.15 0.11 -0.04 7.22 7.40 1wktA16 TRP 20 HE1 -0.10 0.05 0.04 -0.04 10.20 10.14 1wktA16 TRP 20 HE3 -0.11 0.01 -0.02 -0.04 7.59 7.43 1wktA16 TRP 20 HZ2 -0.26 0.01 -0.07 -0.04 7.44 7.08 1wktA16 TRP 20 HZ3 -0.12 0.04 -0.08 -0.04 7.13 6.94 1wktA16 TRP 20 HH2 -0.30 0.03 -0.05 -0.04 7.19 6.82 1wktA16 LYS 21 H 0.11 0.50 -0.61 -0.55 8.42 7.86 1wktA16 LYS 21 HA 0.11 0.15 0.68 -0.75 4.32 4.51 1wktA16 LYS 21 HB2 0.11 -0.09 -0.14 -0.04 1.87 1.71 1wktA16 LYS 21 HB3 0.09 0.19 0.03 -0.04 1.79 2.06 1wktA16 LYS 21 HG2 0.07 0.03 0.03 -0.04 1.46 1.54 1wktA16 LYS 21 HG3 0.07 -0.09 0.13 -0.04 1.46 1.53 1wktA16 LYS 21 HD2 0.09 0.08 0.08 -0.04 1.69 1.90 1wktA16 LYS 21 HD3 0.10 -0.03 -0.13 -0.04 1.68 1.58 1wktA16 LYS 21 HE2 0.05 -0.02 0.03 -0.04 2.99 3.01 1wktA16 LYS 21 HE3 0.06 0.01 0.01 -0.04 2.99 3.02 1wktA16 GLN 22 H 0.07 0.14 0.15 -0.55 8.47 8.28 1wktA16 GLN 22 HA 0.09 0.10 0.84 -0.75 4.36 4.64 1wktA16 GLN 22 HB2 0.06 0.04 0.13 -0.04 2.15 2.34 1wktA16 GLN 22 HB3 0.05 0.04 0.05 -0.04 2.02 2.13 1wktA16 GLN 22 HG2 0.09 0.06 -0.01 -0.04 2.40 2.50 1wktA16 GLN 22 HG3 0.10 -0.08 -0.12 -0.04 2.39 2.25 1wktA16 GLN 22 HE21 0.06 0.04 0.02 -0.04 6.97 7.05 1wktA16 GLN 22 HE22 0.06 0.03 0.03 -0.04 7.69 7.77 1wktA16 ASN 23 H 0.10 0.04 0.19 -0.55 8.53 8.32 1wktA16 ASN 23 HA -0.23 0.19 0.68 -0.75 4.76 4.65 1wktA16 ASN 23 HB2 0.10 0.01 0.01 -0.04 2.88 2.96 1wktA16 ASN 23 HB3 0.08 -0.04 0.09 -0.04 2.79 2.88 1wktA16 ASN 23 HD21 0.09 0.20 0.25 -0.04 7.03 7.54 1wktA16 ASN 23 HD22 0.05 0.44 0.28 -0.04 7.74 8.46 1wktA16 TRP 24 H 0.17 0.00 0.11 -0.55 7.97 7.70 1wktA16 TRP 24 HA -0.05 0.09 0.34 -0.75 4.62 4.25 1wktA16 TRP 24 HB2 -0.01 0.04 0.10 -0.04 3.23 3.32 1wktA16 TRP 24 HB3 -0.03 0.03 0.12 -0.04 3.23 3.31 1wktA16 TRP 24 HD1 -0.02 0.04 -0.12 -0.04 7.22 7.07 1wktA16 TRP 24 HE1 -0.01 0.11 0.01 -0.04 10.20 10.27 1wktA16 TRP 24 HE3 0.01 -0.01 -0.03 -0.04 7.59 7.51 1wktA16 TRP 24 HZ2 0.01 0.05 0.03 -0.04 7.44 7.49 1wktA16 TRP 24 HZ3 0.02 -0.27 -0.25 -0.04 7.13 6.59 1wktA16 TRP 24 HH2 0.01 0.13 0.01 -0.04 7.19 7.31 1wktA16 ASN 25 H -3.49 0.11 0.09 -0.55 8.53 4.70 1wktA16 ASN 25 HA -0.59 0.15 0.67 -0.75 4.76 4.23 1wktA16 ASN 25 HB2 -1.61 0.02 0.13 -0.04 2.88 1.38 1wktA16 ASN 25 HB3 -1.03 -0.06 0.22 -0.04 2.79 1.89 1wktA16 ASN 25 HD21 -0.36 0.43 0.23 -0.04 7.03 7.29 1wktA16 ASN 25 HD22 -0.13 -0.08 0.05 -0.04 7.74 7.54 1wktA16 THR 26 H -0.32 0.79 0.17 -0.55 8.28 8.37 1wktA16 THR 26 HA -0.11 0.11 0.67 -0.75 4.39 4.31 1wktA16 THR 26 HB 0.05 0.04 -0.18 -0.04 4.32 4.19 1wktA16 THR 26 HG23 0.02 -0.03 -0.25 -0.04 1.22 0.92 1wktA16 CYS 27 H -0.12 0.09 0.06 -0.55 8.50 7.99 1wktA16 CYS 27 HA -0.24 0.14 0.31 -0.75 4.58 4.03 1wktA16 CYS 27 HB2 -0.18 -0.03 0.07 -0.04 2.97 2.79 1wktA16 CYS 27 HB3 -0.12 -0.05 0.18 -0.04 2.97 2.94 1wktA16 VAL 28 H -0.15 0.69 0.62 -0.55 8.24 8.86 1wktA16 VAL 28 HA -0.03 -0.04 0.54 -0.75 4.13 3.84 1wktA16 VAL 28 HB -0.34 0.19 0.22 -0.04 2.12 2.16 1wktA16 VAL 28 HG13 0.04 -0.03 -0.10 -0.04 0.97 0.84 1wktA16 VAL 28 HG23 -0.11 -0.08 -0.23 -0.04 0.95 0.49 1wktA16 GLY 29 H 0.03 0.11 0.29 -0.55 8.43 8.31 1wktA16 GLY 29 HA2 0.06 0.06 0.90 -0.51 4.01 4.52 1wktA16 GLY 29 HA3 0.04 -0.02 0.41 -0.51 4.01 3.93 1wktA16 ILE 30 H 0.07 0.61 0.07 -0.55 8.25 8.45 1wktA16 ILE 30 HA 0.08 0.07 0.57 -0.75 4.18 4.15 1wktA16 ILE 30 HB -0.02 -0.06 -0.39 -0.04 1.89 1.38 1wktA16 ILE 30 HG12 -0.23 -0.01 -0.19 -0.04 1.49 1.02 1wktA16 ILE 30 HG13 0.14 -0.05 -0.30 -0.04 1.21 0.96 1wktA16 ILE 30 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.68 1wktA16 ILE 30 HD13 -0.14 -0.01 -0.21 -0.04 0.88 0.48 1wktA16 GLY 31 H 0.04 0.28 0.13 -0.55 8.43 8.33 1wktA16 GLY 31 HA2 0.04 0.09 0.35 -0.51 4.01 3.98 1wktA16 GLY 31 HA3 0.05 0.07 0.33 -0.51 4.01 3.95 1wktA16 ALA 32 H 0.07 0.17 0.12 -0.55 8.40 8.21 1wktA16 ALA 32 HA 0.07 0.02 0.40 -0.75 4.34 4.07 1wktA16 ALA 32 HB3 0.06 0.06 0.00 -0.04 1.41 1.48 1wktA16 ASN 33 H 0.10 0.11 0.05 -0.55 8.53 8.26 1wktA16 ASN 33 HA 0.12 0.06 0.20 -0.75 4.76 4.39 1wktA16 ASN 33 HB2 0.14 0.05 0.19 -0.04 2.88 3.22 1wktA16 ASN 33 HB3 0.08 -0.03 0.05 -0.04 2.79 2.85 1wktA16 ASN 33 HD21 0.11 0.01 0.03 -0.04 7.03 7.14 1wktA16 ASN 33 HD22 0.07 -0.03 -0.04 -0.04 7.74 7.69 1wktA16 VAL 34 H 0.10 -0.04 -1.26 -0.55 8.24 6.48 1wktA16 VAL 34 HA 0.15 0.02 0.11 -0.75 4.13 3.65 1wktA16 VAL 34 HB 0.04 -0.07 -0.09 -0.04 2.12 1.97 1wktA16 VAL 34 HG13 -0.02 -0.02 -0.25 -0.04 0.97 0.64 1wktA16 VAL 34 HG23 0.06 0.03 -0.10 -0.04 0.95 0.90 1wktA16 HIS 35 H 0.29 0.39 0.47 -0.55 8.41 9.03 1wktA16 HIS 35 HA -0.11 0.02 0.57 -0.75 4.63 4.35 1wktA16 HIS 35 HB2 -0.15 0.14 0.26 -0.04 3.26 3.48 1wktA16 HIS 35 HB3 0.02 -0.04 -0.35 -0.04 3.20 2.79 1wktA16 HIS 35 HD2 0.30 0.27 0.12 -0.04 6.97 7.61 1wktA16 HIS 35 HE1 -0.01 -0.07 -0.02 -0.04 7.75 7.61 1wktA16 TRP 36 H 0.14 0.52 0.28 -0.55 7.97 8.36 1wktA16 TRP 36 HA -0.15 0.17 0.93 -0.75 4.62 4.81 1wktA16 TRP 36 HB2 -0.14 -0.03 -0.18 -0.04 3.23 2.84 1wktA16 TRP 36 HB3 -0.13 0.02 -0.27 -0.04 3.23 2.81 1wktA16 TRP 36 HD1 -0.48 -0.06 -0.50 -0.04 7.22 6.13 1wktA16 TRP 36 HE1 -1.35 0.08 -0.08 -0.04 10.20 8.81 1wktA16 TRP 36 HE3 -0.10 0.02 -0.38 -0.04 7.59 7.09 1wktA16 TRP 36 HZ2 -0.06 0.03 -0.05 -0.04 7.44 7.32 1wktA16 TRP 36 HZ3 -0.06 0.01 -0.17 -0.04 7.13 6.87 1wktA16 TRP 36 HH2 -0.04 0.01 -0.05 -0.04 7.19 7.07 1wktA16 MET 37 H -0.03 0.63 0.25 -0.55 8.47 8.77 1wktA16 MET 37 HA -0.00 0.08 0.92 -0.75 4.52 4.76 1wktA16 MET 37 HB2 -0.05 -0.02 -0.01 -0.04 2.15 2.02 1wktA16 MET 37 HB3 -0.01 -0.01 0.05 -0.04 2.03 2.01 1wktA16 MET 37 HG2 0.02 -0.01 -0.15 -0.04 2.63 2.44 1wktA16 MET 37 HG3 0.03 0.02 -0.25 -0.04 2.56 2.32 1wktA16 MET 37 HE3 0.03 -0.01 -0.18 -0.04 2.10 1.91 1wktA16 VAL 38 H 0.04 0.68 0.28 -0.55 8.24 8.70 1wktA16 VAL 38 HA 0.07 0.23 0.96 -0.75 4.13 4.63 1wktA16 VAL 38 HB 0.11 -0.06 0.02 -0.04 2.12 2.15 1wktA16 VAL 38 HG13 0.08 0.00 -0.06 -0.04 0.97 0.95 1wktA16 VAL 38 HG23 0.10 0.01 -0.32 -0.04 0.95 0.69 1wktA16 THR 39 H 0.00 0.77 0.20 -0.55 8.28 8.69 1wktA16 THR 39 HA -0.00 0.17 0.53 -0.75 4.39 4.33 1wktA16 THR 39 HB -0.02 -0.06 0.18 -0.04 4.32 4.38 1wktA16 THR 39 HG23 0.02 0.03 -0.20 -0.04 1.22 1.03 1wktA16 GLY 40 H -0.48 0.29 -0.38 -0.55 8.43 7.32 1wktA16 GLY 40 HA2 -2.00 0.17 0.36 -0.51 4.01 2.04 1wktA16 GLY 40 HA3 -0.59 -0.13 0.91 -0.51 4.01 3.69 1wktA16 GLY 41 H -0.23 0.04 0.24 -0.55 8.43 7.94 1wktA16 GLY 41 HA2 -0.06 0.15 0.49 -0.51 4.01 4.08 1wktA16 GLY 41 HA3 -0.04 0.10 0.25 -0.51 4.01 3.81 1wktA16 SER 42 H -0.09 -0.09 0.23 -0.55 8.46 7.96 1wktA16 SER 42 HA -0.01 0.29 0.88 -0.75 4.49 4.89 1wktA16 SER 42 HB2 -0.03 -0.08 0.15 -0.04 3.95 3.94 1wktA16 SER 42 HB3 -0.02 -0.07 0.09 -0.04 3.93 3.89 1wktA16 THR 43 H -0.04 0.01 0.14 -0.55 8.28 7.84 1wktA16 THR 43 HA -0.03 0.01 0.26 -0.75 4.39 3.88 1wktA16 THR 43 HB -0.01 0.22 0.21 -0.04 4.32 4.70 1wktA16 THR 43 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1wktA16 ASP 44 H -0.01 0.24 -0.15 -0.55 8.40 7.94 1wktA16 ASP 44 HA -0.00 0.09 0.19 -0.75 4.63 4.16 1wktA16 ASP 44 HB2 0.00 0.08 0.20 -0.04 2.71 2.95 1wktA16 ASP 44 HB3 0.00 0.02 0.06 -0.04 2.70 2.75 1wktA16 GLY 45 H -0.01 0.26 -0.59 -0.55 8.43 7.53 1wktA16 GLY 45 HA2 0.01 0.20 0.75 -0.51 4.01 4.46 1wktA16 GLY 45 HA3 -0.01 -0.02 0.24 -0.51 4.01 3.71 1wktA16 LYS 46 H -0.00 0.18 0.20 -0.55 8.42 8.24 1wktA16 LYS 46 HA 0.01 -0.02 0.43 -0.75 4.32 3.98 1wktA16 LYS 46 HB2 0.02 0.18 0.29 -0.04 1.87 2.33 1wktA16 LYS 46 HB3 0.02 -0.09 0.18 -0.04 1.79 1.86 1wktA16 LYS 46 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.34 1wktA16 LYS 46 HG3 0.01 0.10 -0.36 -0.04 1.46 1.17 1wktA16 LYS 46 HD2 0.01 -0.04 0.02 -0.04 1.69 1.65 1wktA16 LYS 46 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 1wktA16 LYS 46 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 1wktA16 LYS 46 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1wktA16 GLN 47 H 0.01 0.07 0.15 -0.55 8.47 8.16 1wktA16 GLN 47 HA 0.01 0.06 0.39 -0.75 4.36 4.07 1wktA16 GLN 47 HB2 0.02 0.12 -0.11 -0.04 2.15 2.14 1wktA16 GLN 47 HB3 0.01 -0.05 0.15 -0.04 2.02 2.09 1wktA16 GLN 47 HG2 0.02 -0.03 0.08 -0.04 2.40 2.43 1wktA16 GLN 47 HG3 0.03 -0.06 -0.16 -0.04 2.39 2.15 1wktA16 GLN 47 HE21 0.01 -0.02 0.02 -0.04 6.97 6.95 1wktA16 GLN 47 HE22 0.01 0.04 -0.02 -0.04 7.69 7.67 1wktA16 GLY 48 H 0.03 0.79 0.32 -0.55 8.43 9.02 1wktA16 GLY 48 HA2 0.07 -0.18 0.89 -0.51 4.01 4.29 1wktA16 GLY 48 HA3 0.07 0.10 0.31 -0.51 4.01 3.98 1wktA16 CYS 49 H 0.06 -0.18 0.27 -0.55 8.50 8.09 1wktA16 CYS 49 HA 0.02 0.41 1.08 -0.75 4.58 5.34 1wktA16 CYS 49 HB2 0.02 -0.15 0.04 -0.04 2.97 2.84 1wktA16 CYS 49 HB3 -0.00 0.11 -0.04 -0.04 2.97 3.00 1wktA16 ALA 50 H 0.01 0.67 0.26 -0.55 8.40 8.80 1wktA16 ALA 50 HA 0.01 0.02 0.99 -0.75 4.34 4.61 1wktA16 ALA 50 HB3 0.16 0.04 -0.13 -0.04 1.41 1.44 1wktA16 THR 51 H 0.02 0.63 0.22 -0.55 8.28 8.60 1wktA16 THR 51 HA -0.20 0.07 0.95 -0.75 4.39 4.45 1wktA16 THR 51 HB -0.00 0.04 0.09 -0.04 4.32 4.41 1wktA16 THR 51 HG23 -1.01 0.01 -0.21 -0.04 1.22 -0.03 1wktA16 ILE 52 H -0.20 0.69 0.40 -0.55 8.25 8.58 1wktA16 ILE 52 HA 0.23 0.16 0.90 -0.75 4.18 4.72 1wktA16 ILE 52 HB 0.06 0.02 0.18 -0.04 1.89 2.11 1wktA16 ILE 52 HG12 0.08 0.03 -0.14 -0.04 1.49 1.42 1wktA16 ILE 52 HG13 0.03 0.03 -0.19 -0.04 1.21 1.04 1wktA16 ILE 52 HG23 0.12 0.01 -0.04 -0.04 0.93 0.98 1wktA16 ILE 52 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.71 1wktA16 TRP 53 H 0.36 0.76 0.23 -0.55 7.97 8.78 1wktA16 TRP 53 HA -0.13 0.25 0.98 -0.75 4.62 4.96 1wktA16 TRP 53 HB2 0.00 -0.04 -0.22 -0.04 3.23 2.93 1wktA16 TRP 53 HB3 -0.04 0.06 -0.10 -0.04 3.23 3.11 1wktA16 TRP 53 HD1 -0.10 0.09 -0.77 -0.04 7.22 6.40 1wktA16 TRP 53 HE1 -0.07 -0.02 -0.26 -0.04 10.20 9.81 1wktA16 TRP 53 HE3 0.00 -0.03 -0.35 -0.04 7.59 7.17 1wktA16 TRP 53 HZ2 -0.06 -0.03 -0.13 -0.04 7.44 7.19 1wktA16 TRP 53 HZ3 -0.07 0.04 -0.11 -0.04 7.13 6.95 1wktA16 TRP 53 HH2 -0.08 -0.04 -0.11 -0.04 7.19 6.93 1wktA16 GLU 54 H 0.07 0.70 0.25 -0.55 8.60 9.07 1wktA16 GLU 54 HA 0.24 0.29 0.70 -0.75 4.29 4.76 1wktA16 GLU 54 HB2 -0.20 -0.03 0.01 -0.04 2.09 1.83 1wktA16 GLU 54 HB3 -0.00 -0.24 0.20 -0.04 1.99 1.91 1wktA16 GLU 54 HG2 0.10 -0.01 -0.08 -0.04 2.34 2.31 1wktA16 GLU 54 HG3 0.25 0.15 0.11 -0.04 2.34 2.81 1wktA16 GLY 55 H 0.16 0.49 0.17 -0.55 8.43 8.71 1wktA16 GLY 55 HA2 0.04 0.09 0.60 -0.51 4.01 4.22 1wktA16 GLY 55 HA3 0.03 -0.06 -0.08 -0.51 4.01 3.39 1wktA16 SER 56 H 0.01 0.14 0.10 -0.55 8.46 8.16 1wktA16 SER 56 HA -0.00 0.11 0.14 -0.75 4.49 3.98 1wktA16 SER 56 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 1wktA16 SER 56 HB3 -0.00 0.06 0.06 -0.04 3.93 4.01 1wktA16 GLY 57 H -0.01 0.24 -0.00 -0.55 8.43 8.11 1wktA16 GLY 57 HA2 -0.05 0.03 0.23 -0.51 4.01 3.72 1wktA16 GLY 57 HA3 -0.09 0.13 0.65 -0.51 4.01 4.19 1wktA16 CYS 58 H -0.20 0.25 -0.34 -0.55 8.50 7.67 1wktA16 CYS 58 HA -0.44 -0.02 0.13 -0.75 4.58 3.51 1wktA16 CYS 58 HB2 -1.64 -0.04 0.06 -0.04 2.97 1.31 1wktA16 CYS 58 HB3 -0.49 0.22 0.16 -0.04 2.97 2.82 1wktA16 VAL 59 H -0.19 0.64 0.08 -0.55 8.24 8.22 1wktA16 VAL 59 HA -0.23 0.21 0.72 -0.75 4.13 4.08 1wktA16 VAL 59 HB -0.05 -0.08 0.12 -0.04 2.12 2.07 1wktA16 VAL 59 HG13 -0.15 0.01 -0.14 -0.04 0.97 0.65 1wktA16 VAL 59 HG23 -0.07 -0.01 -0.19 -0.04 0.95 0.64 1wktA16 GLY 60 H 0.05 0.15 0.13 -0.55 8.43 8.21 1wktA16 GLY 60 HA2 0.05 0.05 0.30 -0.51 4.01 3.90 1wktA16 GLY 60 HA3 0.08 -0.00 0.48 -0.51 4.01 4.05 1wktA16 ARG 61 H -0.03 0.06 0.20 -0.55 8.46 8.13 1wktA16 ARG 61 HA -0.16 0.13 0.57 -0.75 4.34 4.13 1wktA16 ARG 61 HB2 -0.11 -0.02 0.15 -0.04 1.90 1.88 1wktA16 ARG 61 HB3 -0.38 -0.02 0.05 -0.04 1.80 1.41 1wktA16 ARG 61 HG2 -0.38 0.03 0.01 -0.04 1.67 1.28 1wktA16 ARG 61 HG3 -0.16 0.04 0.09 -0.04 1.67 1.59 1wktA16 ARG 61 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.10 1wktA16 ARG 61 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.16 1wktA16 SER 62 H -0.44 0.27 0.22 -0.55 8.46 7.96 1wktA16 SER 62 HA -0.86 0.11 0.60 -0.75 4.49 3.59 1wktA16 SER 62 HB2 -1.30 0.02 -0.08 -0.04 3.95 2.54 1wktA16 SER 62 HB3 -1.85 0.04 -0.09 -0.04 3.93 1.99 1wktA16 THR 63 H -0.35 0.73 0.33 -0.55 8.28 8.43 1wktA16 THR 63 HA -0.20 0.11 0.61 -0.75 4.39 4.16 1wktA16 THR 63 HB -0.01 0.07 0.02 -0.04 4.32 4.37 1wktA16 THR 63 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.07 1wktA16 THR 64 H -0.12 0.19 0.17 -0.55 8.28 7.97 1wktA16 THR 64 HA -0.13 0.19 1.06 -0.75 4.39 4.76 1wktA16 THR 64 HB -0.14 0.00 0.01 -0.04 4.32 4.16 1wktA16 THR 64 HG23 -0.07 0.00 0.06 -0.04 1.22 1.17 1wktA16 MET 65 H -0.04 0.80 0.36 -0.55 8.47 9.04 1wktA16 MET 65 HA -0.04 0.12 0.86 -0.75 4.52 4.72 1wktA16 MET 65 HB2 -0.04 -0.02 -0.09 -0.04 2.15 1.96 1wktA16 MET 65 HB3 -0.03 0.00 0.13 -0.04 2.03 2.09 1wktA16 MET 65 HG2 -0.05 0.02 0.02 -0.04 2.63 2.58 1wktA16 MET 65 HG3 -0.08 -0.02 -0.07 -0.04 2.56 2.35 1wktA16 MET 65 HE3 -0.04 -0.03 -0.19 -0.04 2.10 1.81 1wktA16 CYS 66 H -0.02 0.23 0.16 -0.55 8.50 8.32 1wktA16 CYS 66 HA 0.00 0.07 0.97 -0.75 4.58 4.87 1wktA16 CYS 66 HB2 -0.01 0.03 0.06 -0.04 2.97 3.00 1wktA16 CYS 66 HB3 -0.00 0.03 -0.12 -0.04 2.97 2.84 1wktA16 CYS 67 H 0.01 0.58 0.27 -0.55 8.50 8.81 1wktA16 CYS 67 HA -0.00 0.13 0.61 -0.75 4.58 4.57 1wktA16 CYS 67 HB2 -0.01 -0.01 -0.29 -0.04 2.97 2.63 1wktA16 CYS 67 HB3 0.01 -0.01 0.01 -0.04 2.97 2.93 1wktA16 PRO 68 HA 0.01 -0.08 0.57 -0.51 4.44 4.43 1wktA16 PRO 68 HB2 -0.00 0.13 0.07 -0.04 2.28 2.44 1wktA16 PRO 68 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 1wktA16 PRO 68 HG2 0.00 0.13 -0.03 -0.04 2.03 2.09 1wktA16 PRO 68 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1wktA16 PRO 68 HD2 0.00 0.14 0.16 -0.04 3.68 3.94 1wktA16 PRO 68 HD3 0.00 0.10 0.08 -0.04 3.65 3.80 1wktA16 ALA 69 H -0.00 -0.00 0.06 -0.55 8.40 7.91 1wktA16 ALA 69 HA -0.03 0.21 0.48 -0.75 4.34 4.25 1wktA16 ALA 69 HB3 -0.02 -0.07 0.06 -0.04 1.41 1.34 1wktA16 ASN 70 H -0.08 0.55 0.17 -0.55 8.53 8.63 1wktA16 ASN 70 HA -0.09 0.06 -0.26 -0.75 4.76 3.72 1wktA16 ASN 70 HB2 -0.04 0.10 -0.19 -0.04 2.88 2.71 1wktA16 ASN 70 HB3 -0.05 -0.35 -0.21 -0.04 2.79 2.14 1wktA16 ASN 70 HD21 -0.01 0.07 -0.20 -0.04 7.03 6.84 1wktA16 ASN 70 HD22 -0.01 0.00 -0.08 -0.04 7.74 7.61 1wktA16 THR 71 H -0.03 0.11 -0.25 -0.55 8.28 7.56 1wktA16 THR 71 HA 0.01 0.10 0.44 -0.75 4.39 4.18 1wktA16 THR 71 HB 0.00 0.19 -0.35 -0.04 4.32 4.12 1wktA16 THR 71 HG23 0.01 0.01 -0.33 -0.04 1.22 0.87 1wktA16 CYS 72 H 0.05 0.23 0.17 -0.55 8.50 8.40 1wktA16 CYS 72 HA 0.11 0.17 0.90 -0.75 4.58 5.00 1wktA16 CYS 72 HB2 0.05 0.13 0.10 -0.04 2.97 3.21 1wktA16 CYS 72 HB3 0.07 -0.03 0.16 -0.04 2.97 3.13 1wktA16 CYS 73 H 0.15 0.80 0.24 -0.55 8.50 9.14 1wktA16 CYS 73 HA 0.03 0.11 0.83 -0.75 4.58 4.79 1wktA16 CYS 73 HB2 -0.04 -0.08 -0.02 -0.04 2.97 2.79 1wktA16 CYS 73 HB3 -0.02 0.04 -0.01 -0.04 2.97 2.94 1wktA16 ASN 74 H -0.16 0.16 0.11 -0.55 8.53 8.09 1wktA16 ASN 74 HA -1.48 0.13 0.63 -0.75 4.76 3.29 1wktA16 ASN 74 HB2 -0.95 -0.01 0.03 -0.04 2.88 1.91 1wktA16 ASN 74 HB3 -0.36 -0.03 0.14 -0.04 2.79 2.49 1wktA16 ASN 74 HD21 -2.12 -0.03 -0.06 -0.04 7.03 4.77 1wktA16 ASN 74 HD22 -0.33 0.01 -0.13 -0.04 7.74 7.24 1wktA16 ILE 75 H -0.72 0.70 0.30 -0.55 8.25 7.98 1wktA16 ILE 75 HA -0.24 0.04 0.72 -0.75 4.18 3.94 1wktA16 ILE 75 HB -0.23 0.04 -0.11 -0.04 1.89 1.55 1wktA16 ILE 75 HG12 -0.15 -0.02 -0.14 -0.04 1.49 1.13 1wktA16 ILE 75 HG13 -0.15 0.01 -0.10 -0.04 1.21 0.92 1wktA16 ILE 75 HG23 -0.17 -0.02 -0.08 -0.04 0.93 0.62 1wktA16 ILE 75 HD13 -0.17 -0.01 -0.32 -0.04 0.88 0.34 1wktA16 ASN 76 H -0.22 0.20 -0.25 -0.55 8.53 7.71 1wktA16 ASN 76 HA -0.16 0.10 0.39 -0.75 4.76 4.34 1wktA16 ASN 76 HB2 -0.08 0.06 -0.10 -0.04 2.88 2.72 1wktA16 ASN 76 HB3 -0.13 -0.04 0.12 -0.04 2.79 2.70 1wktA16 ASN 76 HD21 -0.11 0.04 -0.06 -0.04 7.03 6.86 1wktA16 ASN 76 HD22 -0.11 -0.03 -0.04 -0.04 7.74 7.52 1wktA16 THR 77 H -0.31 0.10 -0.08 -0.55 8.28 7.44 1wktA16 THR 77 HA -0.22 0.05 0.28 -0.75 4.39 3.74 1wktA16 THR 77 HB -0.93 -0.16 0.03 -0.04 4.32 3.22 1wktA16 THR 77 HG23 -0.28 -0.01 -0.03 -0.04 1.22 0.86 1wktA16 GLY 78 H -0.12 0.07 0.12 -0.55 8.43 7.95 1wktA16 GLY 78 HA2 -0.04 0.11 0.48 -0.51 4.01 4.04 1wktA16 GLY 78 HA3 0.03 -0.02 0.31 -0.51 4.01 3.81 1wktA16 PHE 79 H -0.32 -0.04 -0.24 -0.55 8.34 7.19 1wktA16 PHE 79 HA 0.03 0.16 0.68 -0.75 4.62 4.73 1wktA16 PHE 79 HB2 0.02 0.04 0.02 -0.04 3.15 3.20 1wktA16 PHE 79 HB3 0.00 -0.01 -0.03 -0.04 3.06 2.98 1wktA16 PHE 79 HD2 -0.03 0.14 -0.25 -0.04 7.28 7.10 1wktA16 PHE 79 HE2 -0.07 0.03 -0.35 -0.04 7.38 6.96 1wktA16 PHE 79 HZ -0.12 0.03 -0.19 -0.04 7.32 7.01 1wktA16 TYR 80 H 0.29 0.10 0.09 -0.55 8.29 8.21 1wktA16 TYR 80 HA -0.10 0.16 0.63 -0.75 4.56 4.50 1wktA16 TYR 80 HB2 -0.00 0.02 0.07 -0.04 3.06 3.11 1wktA16 TYR 80 HB3 0.06 -0.03 0.11 -0.04 2.98 3.08 1wktA16 TYR 80 HD2 -0.02 -0.04 0.02 -0.04 7.15 7.08 1wktA16 TYR 80 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 1wktA16 ILE 81 H -0.07 0.15 0.11 -0.55 8.25 7.89 1wktA16 ILE 81 HA 0.02 0.13 0.40 -0.75 4.18 3.97 1wktA16 ILE 81 HB -0.10 0.04 -0.05 -0.04 1.89 1.74 1wktA16 ILE 81 HG12 -0.05 -0.02 0.13 -0.04 1.49 1.51 1wktA16 ILE 81 HG13 -0.08 0.09 0.04 -0.04 1.21 1.22 1wktA16 ILE 81 HG23 -0.21 -0.00 -0.13 -0.04 0.93 0.55 1wktA16 ILE 81 HD13 -0.18 -0.01 0.00 -0.04 0.88 0.66 1wktA16 ARG 82 H 0.03 0.50 0.38 -0.55 8.46 8.82 1wktA16 ARG 82 HA -0.16 0.16 0.78 -0.75 4.34 4.36 1wktA16 ARG 82 HB2 -0.23 0.13 -0.27 -0.04 1.90 1.48 1wktA16 ARG 82 HB3 -0.02 -0.10 -0.54 -0.04 1.80 1.10 1wktA16 ARG 82 HG2 -0.04 -0.14 0.05 -0.04 1.67 1.51 1wktA16 ARG 82 HG3 -0.16 0.05 0.07 -0.04 1.67 1.60 1wktA16 ARG 82 HD2 -0.09 0.06 -0.02 -0.04 3.22 3.12 1wktA16 ARG 82 HD3 -0.01 -0.10 0.07 -0.04 3.22 3.14 1wktA16 SER 83 H 0.13 0.38 0.27 -0.55 8.46 8.69 1wktA16 SER 83 HA 0.18 0.10 0.81 -0.75 4.49 4.82 1wktA16 SER 83 HB2 0.12 0.20 -0.35 -0.04 3.95 3.88 1wktA16 SER 83 HB3 0.05 -0.16 -0.24 -0.04 3.93 3.54 1wktA16 TYR 84 H 0.31 0.89 0.44 -0.55 8.29 9.38 1wktA16 TYR 84 HA 0.40 0.09 0.61 -0.75 4.56 4.91 1wktA16 TYR 84 HB2 0.09 -0.00 0.06 -0.04 3.06 3.17 1wktA16 TYR 84 HB3 0.10 0.02 -0.06 -0.04 2.98 3.00 1wktA16 TYR 84 HD2 0.04 -0.01 -0.22 -0.04 7.15 6.92 1wktA16 TYR 84 HE2 0.02 -0.01 -0.16 -0.04 6.85 6.66 1wktA16 ARG 85 H 0.29 0.61 0.35 -0.55 8.46 9.16 1wktA16 ARG 85 HA -0.27 0.32 0.79 -0.75 4.34 4.42 1wktA16 ARG 85 HB2 0.34 -0.06 0.16 -0.04 1.90 2.30 1wktA16 ARG 85 HB3 -0.11 0.16 -0.01 -0.04 1.80 1.80 1wktA16 ARG 85 HG2 -0.00 -0.04 -0.08 -0.04 1.67 1.50 1wktA16 ARG 85 HG3 -0.20 -0.14 -0.07 -0.04 1.67 1.22 1wktA16 ARG 85 HD2 -0.22 0.24 -0.20 -0.04 3.22 3.01 1wktA16 ARG 85 HD3 0.01 -0.09 -0.44 -0.04 3.22 2.66 1wktA16 ARG 86 H -0.38 0.47 -0.22 -0.55 8.46 7.79 1wktA16 ARG 86 HA -0.04 0.09 0.85 -0.75 4.34 4.48 1wktA16 ARG 86 HB2 -0.03 0.33 0.16 -0.04 1.90 2.32 1wktA16 ARG 86 HB3 -0.50 -0.20 -0.04 -0.04 1.80 1.02 1wktA16 ARG 86 HG2 0.43 0.03 -0.03 -0.04 1.67 2.06 1wktA16 ARG 86 HG3 0.09 -0.28 -0.03 -0.04 1.67 1.41 1wktA16 ARG 86 HD2 0.09 0.18 0.04 -0.04 3.22 3.49 1wktA16 ARG 86 HD3 0.15 0.18 -0.00 -0.04 3.22 3.51 1wktA16 VAL 87 H -0.07 0.45 0.36 -0.55 8.24 8.42 1wktA16 VAL 87 HA -0.35 0.24 0.69 -0.75 4.13 3.96 1wktA16 VAL 87 HB -0.05 0.04 0.01 -0.04 2.12 2.09 1wktA16 VAL 87 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.73 1wktA16 VAL 87 HG23 -0.02 -0.02 -0.22 -0.04 0.95 0.65 1wktA16 GLU 88 H 0.06 0.16 0.19 -0.55 8.60 8.47 1wktA16 GLU 88 HA 0.44 0.17 0.32 -0.75 4.29 4.46 1wktA16 GLU 88 HB2 0.13 0.06 -0.24 -0.04 2.09 2.00 1wktA16 GLU 88 HB3 0.10 -0.02 0.04 -0.04 1.99 2.07 1wktA16 GLU 88 HG2 0.19 0.04 0.10 -0.04 2.34 2.63 1wktA16 GLU 88 HG3 0.10 -0.02 0.02 -0.04 2.34 2.40