============================================================================= 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 9.922 0.067 -7.065 -99.200 -91.000 TRP 20 1.040 12.385 4.864 -2.655 -99.200 -91.000 TRP6 20 1.020 11.953 3.437 -4.532 -99.200 -91.000 TRP 24 1.040 7.229 -9.795 1.497 -99.200 -91.000 TRP6 24 1.020 5.312 -10.624 0.338 -99.200 -91.000 HIS 35 0.900 -0.795 12.232 0.912 -99.200 -91.000 TRP 36 1.040 -0.787 10.573 -3.698 -99.200 -91.000 TRP6 36 1.020 -1.922 10.582 -5.807 -99.200 -91.000 TRP 53 1.040 -6.235 -4.840 9.067 -99.200 -91.000 TRP6 53 1.020 -4.399 -5.779 7.851 -99.200 -91.000 PHE 79 1.000 -10.870 1.942 5.864 -99.200 -91.000 TYR 80 0.840 -5.856 8.624 9.055 -99.200 -91.000 TYR 84 0.840 0.975 -0.708 2.992 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wktA19 GLY 1 HA2 0.03 -0.14 0.12 -0.51 4.01 3.51 1wktA19 GLY 1 HA3 0.01 -0.04 -0.00 -0.51 4.01 3.46 1wktA19 ASP 2 H 0.02 -0.11 -0.02 -0.55 8.40 7.75 1wktA19 ASP 2 HA -0.00 0.08 0.34 -0.75 4.63 4.29 1wktA19 ASP 2 HB2 0.02 0.14 0.14 -0.04 2.71 2.97 1wktA19 ASP 2 HB3 0.07 -0.10 -0.05 -0.04 2.70 2.58 1wktA19 GLY 3 H 0.07 -0.01 0.12 -0.55 8.43 8.06 1wktA19 GLY 3 HA2 -0.20 -0.25 0.42 -0.51 4.01 3.47 1wktA19 GLY 3 HA3 -0.10 0.24 0.46 -0.51 4.01 4.10 1wktA19 TYR 4 H -0.43 -0.03 0.43 -0.55 8.29 7.71 1wktA19 TYR 4 HA 0.03 0.17 0.46 -0.75 4.56 4.47 1wktA19 TYR 4 HB2 0.10 0.03 -0.01 -0.04 3.06 3.14 1wktA19 TYR 4 HB3 0.17 0.24 0.03 -0.04 2.98 3.37 1wktA19 TYR 4 HD2 0.03 0.06 -0.28 -0.04 7.15 6.91 1wktA19 TYR 4 HE2 0.08 0.15 -0.02 -0.04 6.85 7.02 1wktA19 LEU 5 H 0.19 0.29 0.03 -0.55 8.37 8.34 1wktA19 LEU 5 HA 0.06 0.09 0.82 -0.75 4.35 4.57 1wktA19 LEU 5 HB2 0.05 -0.06 -0.15 -0.04 1.64 1.44 1wktA19 LEU 5 HB3 0.11 0.03 0.13 -0.04 1.64 1.86 1wktA19 LEU 5 HG 0.09 0.09 -0.09 -0.04 1.64 1.69 1wktA19 LEU 5 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.81 1wktA19 LEU 5 HD23 0.16 0.01 -0.14 -0.04 0.89 0.88 1wktA19 ILE 6 H 0.05 0.29 0.09 -0.55 8.25 8.12 1wktA19 ILE 6 HA -0.05 0.23 0.83 -0.75 4.18 4.44 1wktA19 ILE 6 HB -0.60 0.10 -0.08 -0.04 1.89 1.28 1wktA19 ILE 6 HG12 -1.20 -0.08 -0.05 -0.04 1.49 0.12 1wktA19 ILE 6 HG13 -0.29 0.17 0.09 -0.04 1.21 1.14 1wktA19 ILE 6 HG23 -0.49 0.03 -0.05 -0.04 0.93 0.39 1wktA19 ILE 6 HD13 -1.39 -0.00 -0.16 -0.04 0.88 -0.71 1wktA19 MET 7 H -0.08 0.25 0.17 -0.55 8.47 8.26 1wktA19 MET 7 HA -0.04 0.21 0.92 -0.75 4.52 4.85 1wktA19 MET 7 HB2 -0.05 0.05 -0.05 -0.04 2.15 2.07 1wktA19 MET 7 HB3 -0.05 -0.01 -0.13 -0.04 2.03 1.79 1wktA19 MET 7 HG2 0.04 -0.06 -0.32 -0.04 2.63 2.26 1wktA19 MET 7 HG3 0.01 0.06 -0.02 -0.04 2.56 2.57 1wktA19 MET 7 HE3 -0.34 -0.02 -0.21 -0.04 2.10 1.49 1wktA19 CYS 8 H 0.01 0.55 0.33 -0.55 8.50 8.85 1wktA19 CYS 8 HA -0.05 0.18 0.91 -0.75 4.58 4.87 1wktA19 CYS 8 HB2 0.02 0.18 -0.03 -0.04 2.97 3.10 1wktA19 CYS 8 HB3 -0.07 -0.08 -0.04 -0.04 2.97 2.74 1wktA19 LYS 9 H -0.06 0.52 0.24 -0.55 8.42 8.57 1wktA19 LYS 9 HA -0.09 0.07 0.48 -0.75 4.32 4.02 1wktA19 LYS 9 HB2 -0.08 -0.00 0.16 -0.04 1.87 1.91 1wktA19 LYS 9 HB3 -0.03 -0.09 0.09 -0.04 1.79 1.72 1wktA19 LYS 9 HG2 0.00 0.04 0.18 -0.04 1.46 1.64 1wktA19 LYS 9 HG3 -0.01 0.26 0.16 -0.04 1.46 1.83 1wktA19 LYS 9 HD2 0.06 -0.13 0.13 -0.04 1.69 1.71 1wktA19 LYS 9 HD3 0.04 -0.03 0.09 -0.04 1.68 1.74 1wktA19 LYS 9 HE2 0.04 -0.08 0.05 -0.04 2.99 2.95 1wktA19 LYS 9 HE3 0.02 0.06 0.08 -0.04 2.99 3.11 1wktA19 ASN 10 H -0.22 0.14 -0.04 -0.55 8.53 7.86 1wktA19 ASN 10 HA -1.38 0.22 0.57 -0.75 4.76 3.42 1wktA19 ASN 10 HB2 -0.65 -0.05 0.13 -0.04 2.88 2.27 1wktA19 ASN 10 HB3 -0.34 0.13 -0.11 -0.04 2.79 2.42 1wktA19 ASN 10 HD21 -0.24 0.06 -0.03 -0.04 7.03 6.78 1wktA19 ASN 10 HD22 -0.16 -0.02 -0.08 -0.04 7.74 7.44 1wktA19 CYS 11 H -1.17 0.20 0.04 -0.55 8.50 7.03 1wktA19 CYS 11 HA -0.15 0.11 0.17 -0.75 4.58 3.96 1wktA19 CYS 11 HB2 -1.24 0.02 0.03 -0.04 2.97 1.74 1wktA19 CYS 11 HB3 -0.45 0.01 -0.01 -0.04 2.97 2.48 1wktA19 ASP 12 H -0.26 0.04 -0.79 -0.55 8.40 6.85 1wktA19 ASP 12 HA -0.07 0.25 0.46 -0.75 4.63 4.52 1wktA19 ASP 12 HB2 -0.14 0.07 -0.09 -0.04 2.71 2.50 1wktA19 ASP 12 HB3 -0.10 -0.02 0.04 -0.04 2.70 2.57 1wktA19 PRO 13 HA 0.09 0.09 0.33 -0.51 4.44 4.44 1wktA19 PRO 13 HB2 0.22 0.06 -0.07 -0.04 2.28 2.45 1wktA19 PRO 13 HB3 0.15 0.05 0.01 -0.04 2.02 2.18 1wktA19 PRO 13 HG2 0.08 0.02 0.02 -0.04 2.03 2.11 1wktA19 PRO 13 HG3 0.10 0.08 0.00 -0.04 2.03 2.17 1wktA19 PRO 13 HD2 0.01 0.07 0.25 -0.04 3.68 3.97 1wktA19 PRO 13 HD3 0.02 0.32 0.14 -0.04 3.65 4.09 1wktA19 ASN 14 H 0.03 0.00 -0.39 -0.55 8.53 7.63 1wktA19 ASN 14 HA 0.05 0.15 0.38 -0.75 4.76 4.58 1wktA19 ASN 14 HB2 0.02 -0.00 0.06 -0.04 2.88 2.92 1wktA19 ASN 14 HB3 0.00 -0.04 0.02 -0.04 2.79 2.74 1wktA19 ASN 14 HD21 0.01 0.03 -0.18 -0.04 7.03 6.85 1wktA19 ASN 14 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 1wktA19 THR 15 H -0.00 -0.03 -0.10 -0.55 8.28 7.60 1wktA19 THR 15 HA 0.01 0.24 0.68 -0.75 4.39 4.57 1wktA19 THR 15 HB -0.00 0.03 -0.20 -0.04 4.32 4.10 1wktA19 THR 15 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.06 1wktA19 GLY 16 H -0.01 0.22 -0.10 -0.55 8.43 7.99 1wktA19 GLY 16 HA2 -0.07 0.03 0.59 -0.51 4.01 4.04 1wktA19 GLY 16 HA3 -0.06 0.06 0.33 -0.51 4.01 3.83 1wktA19 SER 17 H 0.04 0.06 -0.23 -0.55 8.46 7.79 1wktA19 SER 17 HA 0.11 0.03 0.33 -0.75 4.49 4.20 1wktA19 SER 17 HB2 0.03 0.03 -0.06 -0.04 3.95 3.92 1wktA19 SER 17 HB3 0.03 0.08 0.34 -0.04 3.93 4.34 1wktA19 CYS 18 H 0.15 0.27 0.18 -0.55 8.50 8.55 1wktA19 CYS 18 HA -0.08 0.14 1.02 -0.75 4.58 4.91 1wktA19 CYS 18 HB2 -0.21 -0.03 0.05 -0.04 2.97 2.74 1wktA19 CYS 18 HB3 -0.54 0.11 -0.11 -0.04 2.97 2.39 1wktA19 ASP 19 H -0.10 0.47 0.20 -0.55 8.40 8.42 1wktA19 ASP 19 HA 0.07 0.10 0.68 -0.75 4.63 4.73 1wktA19 ASP 19 HB2 0.05 0.02 0.04 -0.04 2.71 2.78 1wktA19 ASP 19 HB3 0.03 0.05 0.03 -0.04 2.70 2.76 1wktA19 TRP 20 H 0.27 0.39 0.22 -0.55 7.97 8.30 1wktA19 TRP 20 HA 0.01 0.12 0.50 -0.75 4.62 4.49 1wktA19 TRP 20 HB2 -0.02 0.02 0.20 -0.04 3.23 3.38 1wktA19 TRP 20 HB3 -0.05 -0.01 0.15 -0.04 3.23 3.27 1wktA19 TRP 20 HD1 -0.03 0.15 0.15 -0.04 7.22 7.45 1wktA19 TRP 20 HE1 -0.05 0.00 0.04 -0.04 10.20 10.15 1wktA19 TRP 20 HE3 -0.23 0.02 -0.04 -0.04 7.59 7.30 1wktA19 TRP 20 HZ2 -0.12 0.03 -0.02 -0.04 7.44 7.29 1wktA19 TRP 20 HZ3 -1.49 -0.06 -0.06 -0.04 7.13 5.49 1wktA19 TRP 20 HH2 -0.73 -0.03 -0.04 -0.04 7.19 6.35 1wktA19 LYS 21 H 0.10 0.60 -0.48 -0.55 8.42 8.09 1wktA19 LYS 21 HA 0.12 0.08 0.66 -0.75 4.32 4.43 1wktA19 LYS 21 HB2 0.08 0.01 0.00 -0.04 1.87 1.93 1wktA19 LYS 21 HB3 0.09 0.14 -0.06 -0.04 1.79 1.92 1wktA19 LYS 21 HG2 0.09 -0.02 -0.02 -0.04 1.46 1.46 1wktA19 LYS 21 HG3 0.07 0.01 0.00 -0.04 1.46 1.50 1wktA19 LYS 21 HD2 0.07 0.06 0.07 -0.04 1.69 1.85 1wktA19 LYS 21 HD3 0.08 -0.08 0.15 -0.04 1.68 1.79 1wktA19 LYS 21 HE2 0.06 -0.01 0.02 -0.04 2.99 3.02 1wktA19 LYS 21 HE3 0.05 -0.00 0.03 -0.04 2.99 3.04 1wktA19 GLN 22 H 0.11 0.16 0.14 -0.55 8.47 8.33 1wktA19 GLN 22 HA 0.14 0.10 0.79 -0.75 4.36 4.64 1wktA19 GLN 22 HB2 0.12 0.05 0.10 -0.04 2.15 2.37 1wktA19 GLN 22 HB3 0.12 0.03 0.10 -0.04 2.02 2.23 1wktA19 GLN 22 HG2 0.19 -0.16 0.10 -0.04 2.40 2.49 1wktA19 GLN 22 HG3 0.14 0.05 0.03 -0.04 2.39 2.57 1wktA19 GLN 22 HE21 0.16 0.00 0.00 -0.04 6.97 7.09 1wktA19 GLN 22 HE22 0.21 0.09 -0.00 -0.04 7.69 7.95 1wktA19 ASN 23 H 0.17 0.12 0.05 -0.55 8.53 8.32 1wktA19 ASN 23 HA 0.08 0.19 0.69 -0.75 4.76 4.97 1wktA19 ASN 23 HB2 0.10 0.02 0.12 -0.04 2.88 3.09 1wktA19 ASN 23 HB3 0.11 -0.01 0.07 -0.04 2.79 2.92 1wktA19 ASN 23 HD21 0.12 0.35 0.23 -0.04 7.03 7.68 1wktA19 ASN 23 HD22 0.08 0.18 0.11 -0.04 7.74 8.06 1wktA19 TRP 24 H 0.21 0.29 -0.03 -0.55 7.97 7.89 1wktA19 TRP 24 HA -0.05 0.04 0.90 -0.75 4.62 4.75 1wktA19 TRP 24 HB2 -0.00 -0.03 -0.05 -0.04 3.23 3.11 1wktA19 TRP 24 HB3 0.01 -0.00 0.07 -0.04 3.23 3.27 1wktA19 TRP 24 HD1 0.01 0.02 -0.10 -0.04 7.22 7.11 1wktA19 TRP 24 HE1 0.01 0.04 -0.08 -0.04 10.20 10.12 1wktA19 TRP 24 HE3 -0.03 -0.08 -0.06 -0.04 7.59 7.38 1wktA19 TRP 24 HZ2 0.00 0.03 -0.02 -0.04 7.44 7.41 1wktA19 TRP 24 HZ3 -0.01 -0.30 -0.62 -0.04 7.13 6.15 1wktA19 TRP 24 HH2 -0.00 0.11 0.02 -0.04 7.19 7.27 1wktA19 ASN 25 H -0.90 0.17 0.16 -0.55 8.53 7.41 1wktA19 ASN 25 HA -0.55 0.06 0.34 -0.75 4.76 3.86 1wktA19 ASN 25 HB2 -1.20 -0.04 0.01 -0.04 2.88 1.61 1wktA19 ASN 25 HB3 -0.44 0.12 0.21 -0.04 2.79 2.64 1wktA19 ASN 25 HD21 -0.14 0.02 0.17 -0.04 7.03 7.04 1wktA19 ASN 25 HD22 -0.12 -0.01 0.03 -0.04 7.74 7.60 1wktA19 THR 26 H -0.21 0.16 -0.07 -0.55 8.28 7.62 1wktA19 THR 26 HA -0.10 0.09 0.28 -0.75 4.39 3.90 1wktA19 THR 26 HB -0.05 0.23 0.08 -0.04 4.32 4.55 1wktA19 THR 26 HG23 -0.01 0.05 -0.33 -0.04 1.22 0.89 1wktA19 CYS 27 H -0.07 0.19 0.01 -0.55 8.50 8.08 1wktA19 CYS 27 HA -0.07 0.12 0.45 -0.75 4.58 4.33 1wktA19 CYS 27 HB2 -0.14 0.01 0.04 -0.04 2.97 2.84 1wktA19 CYS 27 HB3 -0.08 0.00 0.16 -0.04 2.97 3.01 1wktA19 VAL 28 H 0.07 0.62 0.32 -0.55 8.24 8.70 1wktA19 VAL 28 HA 0.08 0.05 0.53 -0.75 4.13 4.04 1wktA19 VAL 28 HB 0.24 0.04 0.09 -0.04 2.12 2.45 1wktA19 VAL 28 HG13 0.23 0.01 -0.08 -0.04 0.97 1.09 1wktA19 VAL 28 HG23 0.07 -0.03 -0.12 -0.04 0.95 0.82 1wktA19 GLY 29 H 0.09 0.11 0.22 -0.55 8.43 8.30 1wktA19 GLY 29 HA2 0.08 0.12 0.79 -0.51 4.01 4.50 1wktA19 GLY 29 HA3 0.06 0.04 0.39 -0.51 4.01 4.00 1wktA19 ILE 30 H 0.03 0.67 0.11 -0.55 8.25 8.51 1wktA19 ILE 30 HA -0.09 0.12 0.65 -0.75 4.18 4.11 1wktA19 ILE 30 HB -0.12 -0.03 -0.58 -0.04 1.89 1.12 1wktA19 ILE 30 HG12 -0.04 -0.08 -0.50 -0.04 1.49 0.83 1wktA19 ILE 30 HG13 -0.19 -0.04 -0.35 -0.04 1.21 0.59 1wktA19 ILE 30 HG23 -0.21 0.01 -0.08 -0.04 0.93 0.60 1wktA19 ILE 30 HD13 -0.77 0.02 -0.25 -0.04 0.88 -0.15 1wktA19 GLY 31 H -0.04 0.13 0.09 -0.55 8.43 8.06 1wktA19 GLY 31 HA2 0.08 -0.01 0.36 -0.51 4.01 3.93 1wktA19 GLY 31 HA3 0.14 0.15 0.64 -0.51 4.01 4.44 1wktA19 ALA 32 H 0.11 0.08 0.13 -0.55 8.40 8.17 1wktA19 ALA 32 HA 0.07 -0.07 0.44 -0.75 4.34 4.02 1wktA19 ALA 32 HB3 0.06 0.06 0.03 -0.04 1.41 1.51 1wktA19 ASN 33 H 0.10 0.11 0.08 -0.55 8.53 8.27 1wktA19 ASN 33 HA 0.14 0.02 0.29 -0.75 4.76 4.46 1wktA19 ASN 33 HB2 0.06 0.01 0.11 -0.04 2.88 3.02 1wktA19 ASN 33 HB3 0.06 -0.05 -0.15 -0.04 2.79 2.61 1wktA19 ASN 33 HD21 0.05 -0.07 -0.10 -0.04 7.03 6.87 1wktA19 ASN 33 HD22 0.04 -0.05 -0.12 -0.04 7.74 7.57 1wktA19 VAL 34 H 0.15 0.01 -0.96 -0.55 8.24 6.90 1wktA19 VAL 34 HA 0.06 0.18 0.57 -0.75 4.13 4.19 1wktA19 VAL 34 HB 0.04 0.27 -0.16 -0.04 2.12 2.23 1wktA19 VAL 34 HG13 -0.04 -0.06 -0.16 -0.04 0.97 0.66 1wktA19 VAL 34 HG23 0.01 0.00 -0.27 -0.04 0.95 0.65 1wktA19 HIS 35 H 0.03 0.56 0.24 -0.55 8.41 8.69 1wktA19 HIS 35 HA -0.09 0.05 0.40 -0.75 4.63 4.22 1wktA19 HIS 35 HB2 -0.12 0.11 0.29 -0.04 3.26 3.50 1wktA19 HIS 35 HB3 -0.01 0.03 0.10 -0.04 3.20 3.27 1wktA19 HIS 35 HD2 0.30 -0.05 0.00 -0.04 6.97 7.17 1wktA19 HIS 35 HE1 0.11 -0.06 -0.02 -0.04 7.75 7.73 1wktA19 TRP 36 H 0.12 0.39 0.18 -0.55 7.97 8.11 1wktA19 TRP 36 HA -0.07 0.12 0.81 -0.75 4.62 4.72 1wktA19 TRP 36 HB2 -0.16 0.06 -0.27 -0.04 3.23 2.82 1wktA19 TRP 36 HB3 -0.09 0.00 -0.39 -0.04 3.23 2.71 1wktA19 TRP 36 HD1 -0.65 0.05 -0.53 -0.04 7.22 6.05 1wktA19 TRP 36 HE1 0.05 0.05 -0.04 -0.04 10.20 10.22 1wktA19 TRP 36 HE3 -0.04 0.02 -0.38 -0.04 7.59 7.15 1wktA19 TRP 36 HZ2 0.02 0.04 -0.02 -0.04 7.44 7.44 1wktA19 TRP 36 HZ3 -0.02 0.06 -0.10 -0.04 7.13 7.02 1wktA19 TRP 36 HH2 -0.00 0.03 -0.02 -0.04 7.19 7.16 1wktA19 MET 37 H -0.01 0.69 0.20 -0.55 8.47 8.81 1wktA19 MET 37 HA 0.01 0.09 0.87 -0.75 4.52 4.74 1wktA19 MET 37 HB2 -0.04 -0.04 -0.04 -0.04 2.15 1.98 1wktA19 MET 37 HB3 -0.00 0.02 0.06 -0.04 2.03 2.06 1wktA19 MET 37 HG2 0.05 0.00 -0.25 -0.04 2.63 2.39 1wktA19 MET 37 HG3 0.07 0.02 -0.30 -0.04 2.56 2.31 1wktA19 MET 37 HE3 0.04 0.00 -0.17 -0.04 2.10 1.93 1wktA19 VAL 38 H 0.00 0.65 0.17 -0.55 8.24 8.52 1wktA19 VAL 38 HA 0.06 0.20 1.00 -0.75 4.13 4.64 1wktA19 VAL 38 HB 0.00 -0.04 0.00 -0.04 2.12 2.04 1wktA19 VAL 38 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.85 1wktA19 VAL 38 HG23 0.09 0.01 -0.41 -0.04 0.95 0.60 1wktA19 THR 39 H 0.02 0.55 0.18 -0.55 8.28 8.48 1wktA19 THR 39 HA -0.03 0.00 0.91 -0.75 4.39 4.51 1wktA19 THR 39 HB 0.00 -0.05 0.03 -0.04 4.32 4.27 1wktA19 THR 39 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 1wktA19 GLY 40 H -0.77 0.34 0.30 -0.55 8.43 7.76 1wktA19 GLY 40 HA2 -0.25 0.20 0.82 -0.51 4.01 4.27 1wktA19 GLY 40 HA3 -1.17 0.03 0.46 -0.51 4.01 2.82 1wktA19 GLY 41 H -0.61 0.21 0.36 -0.55 8.43 7.84 1wktA19 GLY 41 HA2 -0.17 -0.01 0.39 -0.51 4.01 3.71 1wktA19 GLY 41 HA3 -0.13 0.10 0.34 -0.51 4.01 3.81 1wktA19 SER 42 H -0.18 -0.15 -0.51 -0.55 8.46 7.07 1wktA19 SER 42 HA -0.06 0.23 0.27 -0.75 4.49 4.18 1wktA19 SER 42 HB2 -0.02 -0.17 -0.01 -0.04 3.95 3.72 1wktA19 SER 42 HB3 -0.02 0.09 0.07 -0.04 3.93 4.03 1wktA19 THR 43 H -0.03 0.18 0.05 -0.55 8.28 7.94 1wktA19 THR 43 HA -0.02 0.01 0.24 -0.75 4.39 3.86 1wktA19 THR 43 HB -0.03 0.07 0.05 -0.04 4.32 4.37 1wktA19 THR 43 HG23 -0.02 0.01 0.00 -0.04 1.22 1.17 1wktA19 ASP 44 H -0.05 0.39 -0.47 -0.55 8.40 7.72 1wktA19 ASP 44 HA -0.03 0.02 0.61 -0.75 4.63 4.47 1wktA19 ASP 44 HB2 -0.06 0.16 0.08 -0.04 2.71 2.85 1wktA19 ASP 44 HB3 -0.04 0.11 0.01 -0.04 2.70 2.74 1wktA19 GLY 45 H -0.02 0.11 0.06 -0.55 8.43 8.03 1wktA19 GLY 45 HA2 -0.02 0.16 0.69 -0.51 4.01 4.34 1wktA19 GLY 45 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 1wktA19 LYS 46 H -0.02 -0.08 -0.01 -0.55 8.42 7.75 1wktA19 LYS 46 HA -0.01 0.03 0.40 -0.75 4.32 3.99 1wktA19 LYS 46 HB2 -0.01 0.08 0.02 -0.04 1.87 1.92 1wktA19 LYS 46 HB3 -0.01 0.01 0.09 -0.04 1.79 1.84 1wktA19 LYS 46 HG2 -0.02 -0.07 0.12 -0.04 1.46 1.45 1wktA19 LYS 46 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.40 1wktA19 LYS 46 HD2 -0.00 0.03 0.02 -0.04 1.69 1.69 1wktA19 LYS 46 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 1wktA19 LYS 46 HE2 0.00 0.21 -0.05 -0.04 2.99 3.12 1wktA19 LYS 46 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 1wktA19 GLN 47 H -0.01 0.10 0.15 -0.55 8.47 8.16 1wktA19 GLN 47 HA -0.01 0.05 0.54 -0.75 4.36 4.18 1wktA19 GLN 47 HB2 -0.01 0.03 -0.29 -0.04 2.15 1.85 1wktA19 GLN 47 HB3 -0.01 0.05 -0.01 -0.04 2.02 2.01 1wktA19 GLN 47 HG2 -0.00 -0.05 0.06 -0.04 2.40 2.36 1wktA19 GLN 47 HG3 0.00 -0.08 -0.20 -0.04 2.39 2.07 1wktA19 GLN 47 HE21 -0.00 -0.07 -0.13 -0.04 6.97 6.72 1wktA19 GLN 47 HE22 -0.01 0.04 -0.09 -0.04 7.69 7.60 1wktA19 GLY 48 H -0.01 0.75 0.26 -0.55 8.43 8.89 1wktA19 GLY 48 HA2 0.02 -0.20 0.76 -0.51 4.01 4.08 1wktA19 GLY 48 HA3 0.01 0.08 0.33 -0.51 4.01 3.92 1wktA19 CYS 49 H 0.06 -0.25 0.25 -0.55 8.50 8.02 1wktA19 CYS 49 HA 0.02 0.39 1.03 -0.75 4.58 5.27 1wktA19 CYS 49 HB2 0.03 -0.21 -0.01 -0.04 2.97 2.74 1wktA19 CYS 49 HB3 -0.00 0.11 -0.12 -0.04 2.97 2.91 1wktA19 ALA 50 H 0.00 0.75 0.29 -0.55 8.40 8.90 1wktA19 ALA 50 HA -0.04 0.04 0.89 -0.75 4.34 4.47 1wktA19 ALA 50 HB3 0.01 0.02 -0.20 -0.04 1.41 1.19 1wktA19 THR 51 H -0.09 0.63 0.31 -0.55 8.28 8.58 1wktA19 THR 51 HA -0.32 0.12 1.01 -0.75 4.39 4.44 1wktA19 THR 51 HB -0.33 0.04 0.16 -0.04 4.32 4.15 1wktA19 THR 51 HG23 -0.82 0.03 0.04 -0.04 1.22 0.43 1wktA19 ILE 52 H -0.54 0.60 0.31 -0.55 8.25 8.07 1wktA19 ILE 52 HA 0.04 0.21 1.00 -0.75 4.18 4.68 1wktA19 ILE 52 HB -0.11 -0.10 -0.04 -0.04 1.89 1.60 1wktA19 ILE 52 HG12 0.11 0.02 -0.43 -0.04 1.49 1.16 1wktA19 ILE 52 HG13 -0.07 0.02 -0.24 -0.04 1.21 0.88 1wktA19 ILE 52 HG23 -0.03 0.03 -0.05 -0.04 0.93 0.84 1wktA19 ILE 52 HD13 -0.05 0.00 -0.13 -0.04 0.88 0.65 1wktA19 TRP 53 H 0.33 0.73 0.37 -0.55 7.97 8.84 1wktA19 TRP 53 HA 0.09 0.25 0.97 -0.75 4.62 5.18 1wktA19 TRP 53 HB2 0.05 -0.09 -0.03 -0.04 3.23 3.13 1wktA19 TRP 53 HB3 0.03 0.16 -0.02 -0.04 3.23 3.36 1wktA19 TRP 53 HD1 -0.01 0.11 -0.69 -0.04 7.22 6.60 1wktA19 TRP 53 HE1 -0.01 -0.01 -0.23 -0.04 10.20 9.91 1wktA19 TRP 53 HE3 0.06 -0.04 -0.43 -0.04 7.59 7.14 1wktA19 TRP 53 HZ2 -0.02 -0.01 -0.10 -0.04 7.44 7.27 1wktA19 TRP 53 HZ3 -0.01 -0.05 -0.22 -0.04 7.13 6.81 1wktA19 TRP 53 HH2 -0.04 -0.01 -0.07 -0.04 7.19 7.02 1wktA19 GLU 54 H 0.19 0.72 0.28 -0.55 8.60 9.25 1wktA19 GLU 54 HA 0.23 0.15 0.68 -0.75 4.29 4.59 1wktA19 GLU 54 HB2 -0.25 -0.01 0.06 -0.04 2.09 1.86 1wktA19 GLU 54 HB3 -0.03 -0.17 0.21 -0.04 1.99 1.96 1wktA19 GLU 54 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.24 1wktA19 GLU 54 HG3 0.07 -0.00 -0.14 -0.04 2.34 2.23 1wktA19 GLY 55 H 0.19 0.32 0.19 -0.55 8.43 8.58 1wktA19 GLY 55 HA2 0.06 0.02 0.41 -0.51 4.01 3.98 1wktA19 GLY 55 HA3 0.03 -0.00 0.03 -0.51 4.01 3.56 1wktA19 SER 56 H 0.05 0.13 0.12 -0.55 8.46 8.21 1wktA19 SER 56 HA 0.07 0.06 0.44 -0.75 4.49 4.30 1wktA19 SER 56 HB2 0.04 -0.02 0.18 -0.04 3.95 4.10 1wktA19 SER 56 HB3 0.05 0.05 0.08 -0.04 3.93 4.07 1wktA19 GLY 57 H 0.01 0.11 0.10 -0.55 8.43 8.10 1wktA19 GLY 57 HA2 -0.07 0.07 0.21 -0.51 4.01 3.72 1wktA19 GLY 57 HA3 -0.07 0.17 0.72 -0.51 4.01 4.32 1wktA19 CYS 58 H -0.08 0.08 0.02 -0.55 8.50 7.97 1wktA19 CYS 58 HA -0.56 0.01 0.17 -0.75 4.58 3.45 1wktA19 CYS 58 HB2 -2.10 0.00 -0.02 -0.04 2.97 0.81 1wktA19 CYS 58 HB3 -0.39 -0.03 -0.11 -0.04 2.97 2.40 1wktA19 VAL 59 H -0.25 0.16 -0.32 -0.55 8.24 7.28 1wktA19 VAL 59 HA -0.31 0.16 0.53 -0.75 4.13 3.75 1wktA19 VAL 59 HB -0.07 -0.09 0.08 -0.04 2.12 2.00 1wktA19 VAL 59 HG13 -0.18 0.07 -0.11 -0.04 0.97 0.70 1wktA19 VAL 59 HG23 -0.08 -0.00 -0.29 -0.04 0.95 0.54 1wktA19 GLY 60 H 0.05 0.16 0.09 -0.55 8.43 8.19 1wktA19 GLY 60 HA2 0.05 0.07 0.28 -0.51 4.01 3.89 1wktA19 GLY 60 HA3 0.08 -0.01 0.41 -0.51 4.01 3.98 1wktA19 ARG 61 H -0.01 0.06 0.24 -0.55 8.46 8.20 1wktA19 ARG 61 HA -0.05 0.11 0.62 -0.75 4.34 4.27 1wktA19 ARG 61 HB2 -0.16 -0.01 0.16 -0.04 1.90 1.85 1wktA19 ARG 61 HB3 -0.44 -0.00 0.03 -0.04 1.80 1.34 1wktA19 ARG 61 HG2 -0.17 -0.01 0.18 -0.04 1.67 1.62 1wktA19 ARG 61 HG3 -0.11 0.01 0.08 -0.04 1.67 1.60 1wktA19 ARG 61 HD2 -0.26 -0.02 0.01 -0.04 3.22 2.91 1wktA19 ARG 61 HD3 -0.35 0.03 -0.00 -0.04 3.22 2.86 1wktA19 SER 62 H -0.14 0.17 0.23 -0.55 8.46 8.18 1wktA19 SER 62 HA -0.17 0.16 1.06 -0.75 4.49 4.78 1wktA19 SER 62 HB2 -0.63 0.09 0.15 -0.04 3.95 3.51 1wktA19 SER 62 HB3 -0.43 0.06 -0.24 -0.04 3.93 3.28 1wktA19 THR 63 H -0.27 0.70 0.37 -0.55 8.28 8.53 1wktA19 THR 63 HA -0.07 0.14 0.17 -0.75 4.39 3.88 1wktA19 THR 63 HB 0.19 0.10 0.10 -0.04 4.32 4.67 1wktA19 THR 63 HG23 -0.04 -0.02 -0.18 -0.04 1.22 0.94 1wktA19 THR 64 H -0.08 0.33 0.14 -0.55 8.28 8.12 1wktA19 THR 64 HA -0.15 0.15 0.77 -0.75 4.39 4.41 1wktA19 THR 64 HB -0.11 0.05 0.02 -0.04 4.32 4.24 1wktA19 THR 64 HG23 -0.05 0.00 0.05 -0.04 1.22 1.18 1wktA19 MET 65 H -0.07 0.75 0.24 -0.55 8.47 8.84 1wktA19 MET 65 HA -0.06 0.16 0.88 -0.75 4.52 4.74 1wktA19 MET 65 HB2 -0.08 -0.07 -0.11 -0.04 2.15 1.85 1wktA19 MET 65 HB3 -0.02 -0.01 0.06 -0.04 2.03 2.01 1wktA19 MET 65 HG2 -0.09 -0.02 -0.12 -0.04 2.63 2.36 1wktA19 MET 65 HG3 -0.07 0.10 -0.09 -0.04 2.56 2.47 1wktA19 MET 65 HE3 -0.13 0.03 -0.03 -0.04 2.10 1.92 1wktA19 CYS 66 H -0.03 0.26 0.16 -0.55 8.50 8.34 1wktA19 CYS 66 HA -0.00 0.12 0.97 -0.75 4.58 4.91 1wktA19 CYS 66 HB2 -0.02 0.03 0.02 -0.04 2.97 2.96 1wktA19 CYS 66 HB3 -0.01 0.02 -0.11 -0.04 2.97 2.83 1wktA19 CYS 67 H 0.00 0.74 0.26 -0.55 8.50 8.95 1wktA19 CYS 67 HA -0.01 0.18 0.75 -0.75 4.58 4.75 1wktA19 CYS 67 HB2 -0.00 -0.02 -0.22 -0.04 2.97 2.69 1wktA19 CYS 67 HB3 0.01 -0.09 0.06 -0.04 2.97 2.91 1wktA19 PRO 68 HA -0.01 -0.07 0.47 -0.51 4.44 4.32 1wktA19 PRO 68 HB2 -0.00 0.08 -0.12 -0.04 2.28 2.20 1wktA19 PRO 68 HB3 -0.01 0.06 0.05 -0.04 2.02 2.09 1wktA19 PRO 68 HG2 -0.00 0.07 0.03 -0.04 2.03 2.08 1wktA19 PRO 68 HG3 -0.01 -0.00 0.04 -0.04 2.03 2.02 1wktA19 PRO 68 HD2 -0.01 0.12 0.14 -0.04 3.68 3.89 1wktA19 PRO 68 HD3 -0.01 0.13 0.03 -0.04 3.65 3.76 1wktA19 ALA 69 H -0.02 0.14 -0.01 -0.55 8.40 7.96 1wktA19 ALA 69 HA -0.05 -0.06 0.25 -0.75 4.34 3.72 1wktA19 ALA 69 HB3 -0.05 0.03 -0.04 -0.04 1.41 1.31 1wktA19 ASN 70 H -0.08 0.20 0.01 -0.55 8.53 8.11 1wktA19 ASN 70 HA -0.03 -0.02 0.53 -0.75 4.76 4.49 1wktA19 ASN 70 HB2 -0.02 0.08 -0.02 -0.04 2.88 2.89 1wktA19 ASN 70 HB3 0.00 -0.07 0.22 -0.04 2.79 2.90 1wktA19 ASN 70 HD21 -0.03 0.03 -0.10 -0.04 7.03 6.88 1wktA19 ASN 70 HD22 -0.04 -0.21 0.01 -0.04 7.74 7.46 1wktA19 THR 71 H -0.01 0.45 0.14 -0.55 8.28 8.31 1wktA19 THR 71 HA 0.03 0.05 0.41 -0.75 4.39 4.13 1wktA19 THR 71 HB 0.00 0.10 -0.56 -0.04 4.32 3.83 1wktA19 THR 71 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.01 1wktA19 CYS 72 H 0.06 0.21 0.15 -0.55 8.50 8.36 1wktA19 CYS 72 HA 0.11 0.12 0.86 -0.75 4.58 4.91 1wktA19 CYS 72 HB2 0.09 0.07 0.05 -0.04 2.97 3.14 1wktA19 CYS 72 HB3 0.11 -0.02 0.17 -0.04 2.97 3.19 1wktA19 CYS 73 H 0.12 0.79 0.24 -0.55 8.50 9.11 1wktA19 CYS 73 HA -0.02 0.10 0.78 -0.75 4.58 4.70 1wktA19 CYS 73 HB2 -0.01 0.05 0.10 -0.04 2.97 3.07 1wktA19 CYS 73 HB3 -0.07 0.02 -0.08 -0.04 2.97 2.80 1wktA19 ASN 74 H -0.32 0.17 0.13 -0.55 8.53 7.96 1wktA19 ASN 74 HA -1.40 0.07 0.64 -0.75 4.76 3.32 1wktA19 ASN 74 HB2 -2.08 -0.03 0.08 -0.04 2.88 0.80 1wktA19 ASN 74 HB3 -0.65 -0.02 0.13 -0.04 2.79 2.21 1wktA19 ASN 74 HD21 -2.22 0.09 0.12 -0.04 7.03 4.98 1wktA19 ASN 74 HD22 -0.53 0.00 -0.04 -0.04 7.74 7.13 1wktA19 ILE 75 H -0.54 0.64 0.24 -0.55 8.25 8.05 1wktA19 ILE 75 HA -0.26 0.02 0.63 -0.75 4.18 3.81 1wktA19 ILE 75 HB -0.21 0.00 -0.08 -0.04 1.89 1.56 1wktA19 ILE 75 HG12 -0.22 -0.03 -0.17 -0.04 1.49 1.04 1wktA19 ILE 75 HG13 -0.20 -0.01 -0.11 -0.04 1.21 0.84 1wktA19 ILE 75 HG23 -0.23 -0.02 -0.10 -0.04 0.93 0.54 1wktA19 ILE 75 HD13 -0.15 -0.03 -0.28 -0.04 0.88 0.38 1wktA19 ASN 76 H -0.26 0.23 -0.07 -0.55 8.53 7.89 1wktA19 ASN 76 HA -0.23 -0.04 0.22 -0.75 4.76 3.95 1wktA19 ASN 76 HB2 -0.20 -0.05 -0.04 -0.04 2.88 2.55 1wktA19 ASN 76 HB3 -0.14 0.07 0.10 -0.04 2.79 2.78 1wktA19 ASN 76 HD21 -0.10 -0.05 -0.00 -0.04 7.03 6.84 1wktA19 ASN 76 HD22 -0.07 -0.04 0.05 -0.04 7.74 7.63 1wktA19 THR 77 H -0.39 0.12 0.04 -0.55 8.28 7.50 1wktA19 THR 77 HA -0.25 0.14 0.55 -0.75 4.39 4.07 1wktA19 THR 77 HB -0.64 -0.07 0.13 -0.04 4.32 3.70 1wktA19 THR 77 HG23 -0.44 0.00 -0.06 -0.04 1.22 0.68 1wktA19 GLY 78 H -0.14 0.09 0.09 -0.55 8.43 7.93 1wktA19 GLY 78 HA2 -0.01 0.17 0.64 -0.51 4.01 4.30 1wktA19 GLY 78 HA3 0.10 -0.00 0.32 -0.51 4.01 3.92 1wktA19 PHE 79 H -0.41 0.02 -0.35 -0.55 8.34 7.04 1wktA19 PHE 79 HA 0.02 0.18 0.58 -0.75 4.62 4.64 1wktA19 PHE 79 HB2 0.02 0.01 0.05 -0.04 3.15 3.19 1wktA19 PHE 79 HB3 0.00 0.07 -0.16 -0.04 3.06 2.94 1wktA19 PHE 79 HD2 -0.03 0.15 -0.25 -0.04 7.28 7.11 1wktA19 PHE 79 HE2 -0.05 0.02 -0.34 -0.04 7.38 6.97 1wktA19 PHE 79 HZ -0.11 -0.02 -0.50 -0.04 7.32 6.66 1wktA19 TYR 80 H 0.32 0.15 0.09 -0.55 8.29 8.31 1wktA19 TYR 80 HA -0.03 0.13 0.67 -0.75 4.56 4.57 1wktA19 TYR 80 HB2 0.03 0.02 0.07 -0.04 3.06 3.14 1wktA19 TYR 80 HB3 0.08 -0.01 0.11 -0.04 2.98 3.11 1wktA19 TYR 80 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.02 1wktA19 TYR 80 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.76 1wktA19 ILE 81 H -0.84 0.15 0.13 -0.55 8.25 7.14 1wktA19 ILE 81 HA -0.16 0.11 0.34 -0.75 4.18 3.71 1wktA19 ILE 81 HB -0.26 0.03 -0.11 -0.04 1.89 1.51 1wktA19 ILE 81 HG12 -0.49 0.01 0.13 -0.04 1.49 1.10 1wktA19 ILE 81 HG13 -0.29 0.02 -0.04 -0.04 1.21 0.86 1wktA19 ILE 81 HG23 -0.42 -0.00 -0.14 -0.04 0.93 0.32 1wktA19 ILE 81 HD13 -0.32 0.02 0.02 -0.04 0.88 0.56 1wktA19 ARG 82 H 0.03 0.45 0.35 -0.55 8.46 8.74 1wktA19 ARG 82 HA -0.01 0.21 0.85 -0.75 4.34 4.63 1wktA19 ARG 82 HB2 0.13 0.10 -0.04 -0.04 1.90 2.05 1wktA19 ARG 82 HB3 0.11 -0.13 -0.18 -0.04 1.80 1.56 1wktA19 ARG 82 HG2 0.24 -0.03 -0.03 -0.04 1.67 1.81 1wktA19 ARG 82 HG3 0.07 -0.04 -0.58 -0.04 1.67 1.07 1wktA19 ARG 82 HD2 0.22 0.02 0.04 -0.04 3.22 3.45 1wktA19 ARG 82 HD3 0.15 -0.02 0.06 -0.04 3.22 3.37 1wktA19 SER 83 H 0.19 0.45 0.35 -0.55 8.46 8.91 1wktA19 SER 83 HA 0.16 0.24 0.82 -0.75 4.49 4.96 1wktA19 SER 83 HB2 0.28 -0.04 0.01 -0.04 3.95 4.17 1wktA19 SER 83 HB3 0.13 0.20 0.07 -0.04 3.93 4.29 1wktA19 TYR 84 H 0.43 0.86 0.34 -0.55 8.29 9.37 1wktA19 TYR 84 HA 0.43 0.14 0.52 -0.75 4.56 4.90 1wktA19 TYR 84 HB2 0.05 0.03 0.06 -0.04 3.06 3.16 1wktA19 TYR 84 HB3 0.05 -0.01 -0.09 -0.04 2.98 2.88 1wktA19 TYR 84 HD2 0.04 0.04 -0.14 -0.04 7.15 7.05 1wktA19 TYR 84 HE2 0.03 -0.00 -0.16 -0.04 6.85 6.68 1wktA19 ARG 85 H 0.19 0.63 0.26 -0.55 8.46 8.99 1wktA19 ARG 85 HA -0.25 0.15 0.57 -0.75 4.34 4.06 1wktA19 ARG 85 HB2 0.07 0.15 0.02 -0.04 1.90 2.09 1wktA19 ARG 85 HB3 0.33 -0.04 0.03 -0.04 1.80 2.09 1wktA19 ARG 85 HG2 -0.21 -0.11 0.11 -0.04 1.67 1.42 1wktA19 ARG 85 HG3 -0.13 -0.08 -0.16 -0.04 1.67 1.26 1wktA19 ARG 85 HD2 0.00 0.00 -0.09 -0.04 3.22 3.10 1wktA19 ARG 85 HD3 0.02 -0.08 -0.20 -0.04 3.22 2.91 1wktA19 ARG 86 H -0.29 0.29 0.24 -0.55 8.46 8.15 1wktA19 ARG 86 HA -0.05 0.09 0.76 -0.75 4.34 4.39 1wktA19 ARG 86 HB2 0.14 -0.01 0.26 -0.04 1.90 2.25 1wktA19 ARG 86 HB3 0.39 -0.13 -0.09 -0.04 1.80 1.92 1wktA19 ARG 86 HG2 0.09 -0.01 -0.00 -0.04 1.67 1.70 1wktA19 ARG 86 HG3 -0.02 0.15 0.07 -0.04 1.67 1.82 1wktA19 ARG 86 HD2 0.14 0.03 -0.03 -0.04 3.22 3.32 1wktA19 ARG 86 HD3 0.39 0.06 -0.02 -0.04 3.22 3.61 1wktA19 VAL 87 H 0.05 0.44 0.41 -0.55 8.24 8.59 1wktA19 VAL 87 HA -0.06 0.25 0.88 -0.75 4.13 4.44 1wktA19 VAL 87 HB 0.03 0.06 0.04 -0.04 2.12 2.21 1wktA19 VAL 87 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.92 1wktA19 VAL 87 HG23 0.03 -0.02 -0.10 -0.04 0.95 0.81 1wktA19 GLU 88 H 0.17 0.15 0.18 -0.55 8.60 8.55 1wktA19 GLU 88 HA 0.38 0.16 0.36 -0.75 4.29 4.44 1wktA19 GLU 88 HB2 0.12 -0.03 -0.40 -0.04 2.09 1.74 1wktA19 GLU 88 HB3 0.08 0.04 0.02 -0.04 1.99 2.09 1wktA19 GLU 88 HG2 0.07 -0.01 0.06 -0.04 2.34 2.42 1wktA19 GLU 88 HG3 0.26 0.15 0.15 -0.04 2.34 2.86