============================================================================= 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 9.607 0.041 -7.159 -99.200 -91.000 TRP 20 1.040 12.201 4.015 -2.588 -99.200 -91.000 TRP6 20 1.020 11.795 3.091 -4.755 -99.200 -91.000 TRP 24 1.040 6.773 -10.906 1.712 -99.200 -91.000 TRP6 24 1.020 5.163 -11.484 0.039 -99.200 -91.000 HIS 35 0.900 -3.540 11.549 -0.216 -99.200 -91.000 TRP 36 1.040 -1.082 10.333 -3.226 -99.200 -91.000 TRP6 36 1.020 -2.248 10.270 -5.314 -99.200 -91.000 TRP 53 1.040 -5.418 -4.043 9.434 -99.200 -91.000 TRP6 53 1.020 -3.852 -5.101 7.975 -99.200 -91.000 PHE 79 1.000 -11.659 1.828 6.247 -99.200 -91.000 TYR 80 0.840 -5.847 9.255 6.107 -99.200 -91.000 TYR 84 0.840 2.090 -0.921 2.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wktA14 GLY 1 HA2 -0.02 -0.05 0.19 -0.51 4.01 3.63 1wktA14 GLY 1 HA3 -0.00 -0.00 0.02 -0.51 4.01 3.52 1wktA14 ASP 2 H 0.05 0.26 0.03 -0.55 8.40 8.19 1wktA14 ASP 2 HA 0.08 -0.00 0.43 -0.75 4.63 4.38 1wktA14 ASP 2 HB2 0.02 0.08 0.11 -0.04 2.71 2.87 1wktA14 ASP 2 HB3 0.03 -0.04 0.25 -0.04 2.70 2.90 1wktA14 GLY 3 H -0.02 0.41 -0.20 -0.55 8.43 8.08 1wktA14 GLY 3 HA2 -0.31 0.08 0.47 -0.51 4.01 3.73 1wktA14 GLY 3 HA3 -0.22 -0.10 0.37 -0.51 4.01 3.55 1wktA14 TYR 4 H -0.53 0.19 0.29 -0.55 8.29 7.69 1wktA14 TYR 4 HA 0.07 0.10 0.53 -0.75 4.56 4.51 1wktA14 TYR 4 HB2 0.11 0.01 -0.04 -0.04 3.06 3.10 1wktA14 TYR 4 HB3 0.18 0.21 -0.24 -0.04 2.98 3.10 1wktA14 TYR 4 HD2 0.03 0.12 -0.37 -0.04 7.15 6.89 1wktA14 TYR 4 HE2 0.03 0.16 -0.09 -0.04 6.85 6.90 1wktA14 LEU 5 H 0.25 0.36 0.11 -0.55 8.37 8.55 1wktA14 LEU 5 HA 0.07 0.05 0.64 -0.75 4.35 4.35 1wktA14 LEU 5 HB2 0.09 -0.04 -0.17 -0.04 1.64 1.48 1wktA14 LEU 5 HB3 0.18 0.00 0.02 -0.04 1.64 1.81 1wktA14 LEU 5 HG -0.00 0.05 -0.02 -0.04 1.64 1.62 1wktA14 LEU 5 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.78 1wktA14 LEU 5 HD23 0.10 0.01 -0.24 -0.04 0.89 0.73 1wktA14 ILE 6 H -0.03 0.24 0.03 -0.55 8.25 7.94 1wktA14 ILE 6 HA -0.04 0.20 0.68 -0.75 4.18 4.28 1wktA14 ILE 6 HB -0.52 0.07 -0.15 -0.04 1.89 1.25 1wktA14 ILE 6 HG12 -0.26 -0.03 -0.08 -0.04 1.49 1.09 1wktA14 ILE 6 HG13 -0.36 -0.09 -0.19 -0.04 1.21 0.53 1wktA14 ILE 6 HG23 -0.64 0.00 -0.18 -0.04 0.93 0.08 1wktA14 ILE 6 HD13 -1.91 -0.01 -0.14 -0.04 0.88 -1.22 1wktA14 MET 7 H -0.02 0.26 0.20 -0.55 8.47 8.37 1wktA14 MET 7 HA -0.09 0.17 1.08 -0.75 4.52 4.92 1wktA14 MET 7 HB2 -0.03 0.11 0.08 -0.04 2.15 2.27 1wktA14 MET 7 HB3 -0.13 -0.06 0.04 -0.04 2.03 1.84 1wktA14 MET 7 HG2 0.12 -0.03 0.14 -0.04 2.63 2.82 1wktA14 MET 7 HG3 0.06 0.01 -0.10 -0.04 2.56 2.50 1wktA14 MET 7 HE3 0.16 0.06 -0.04 -0.04 2.10 2.23 1wktA14 CYS 8 H 0.03 0.82 0.36 -0.55 8.50 9.16 1wktA14 CYS 8 HA 0.01 0.19 0.98 -0.75 4.58 5.01 1wktA14 CYS 8 HB2 0.05 0.09 -0.08 -0.04 2.97 2.99 1wktA14 CYS 8 HB3 -0.00 -0.03 -0.12 -0.04 2.97 2.78 1wktA14 LYS 9 H 0.05 0.69 0.20 -0.55 8.42 8.80 1wktA14 LYS 9 HA 0.18 0.03 0.56 -0.75 4.32 4.34 1wktA14 LYS 9 HB2 0.06 0.20 0.17 -0.04 1.87 2.26 1wktA14 LYS 9 HB3 0.11 -0.00 0.15 -0.04 1.79 2.01 1wktA14 LYS 9 HG2 0.08 -0.14 -0.02 -0.04 1.46 1.35 1wktA14 LYS 9 HG3 0.06 0.22 0.16 -0.04 1.46 1.86 1wktA14 LYS 9 HD2 0.07 -0.03 0.07 -0.04 1.69 1.75 1wktA14 LYS 9 HD3 0.08 0.20 0.09 -0.04 1.68 2.01 1wktA14 LYS 9 HE2 0.06 -0.06 -0.05 -0.04 2.99 2.91 1wktA14 LYS 9 HE3 0.06 0.00 0.02 -0.04 2.99 3.03 1wktA14 ASN 10 H -0.02 0.13 -0.20 -0.55 8.53 7.89 1wktA14 ASN 10 HA -0.66 0.19 0.29 -0.75 4.76 3.84 1wktA14 ASN 10 HB2 -0.41 -0.04 0.18 -0.04 2.88 2.57 1wktA14 ASN 10 HB3 -0.13 0.18 -0.03 -0.04 2.79 2.77 1wktA14 ASN 10 HD21 -0.14 0.08 -0.03 -0.04 7.03 6.89 1wktA14 ASN 10 HD22 -0.11 -0.04 -0.10 -0.04 7.74 7.45 1wktA14 CYS 11 H -0.85 0.19 0.06 -0.55 8.50 7.35 1wktA14 CYS 11 HA -0.31 0.14 0.36 -0.75 4.58 4.02 1wktA14 CYS 11 HB2 -1.88 0.04 -0.00 -0.04 2.97 1.08 1wktA14 CYS 11 HB3 -0.63 0.01 0.00 -0.04 2.97 2.31 1wktA14 ASP 12 H -0.22 0.08 -0.49 -0.55 8.40 7.22 1wktA14 ASP 12 HA -0.07 0.26 0.76 -0.75 4.63 4.83 1wktA14 ASP 12 HB2 -0.11 0.08 -0.03 -0.04 2.71 2.61 1wktA14 ASP 12 HB3 -0.08 -0.02 0.04 -0.04 2.70 2.60 1wktA14 PRO 13 HA 0.06 0.09 0.24 -0.51 4.44 4.32 1wktA14 PRO 13 HB2 0.25 0.06 -0.07 -0.04 2.28 2.47 1wktA14 PRO 13 HB3 0.10 0.09 0.00 -0.04 2.02 2.17 1wktA14 PRO 13 HG2 0.10 0.01 -0.00 -0.04 2.03 2.10 1wktA14 PRO 13 HG3 0.10 0.10 -0.01 -0.04 2.03 2.19 1wktA14 PRO 13 HD2 0.01 0.05 0.20 -0.04 3.68 3.91 1wktA14 PRO 13 HD3 0.01 0.29 0.06 -0.04 3.65 3.97 1wktA14 ASN 14 H 0.04 0.02 -0.45 -0.55 8.53 7.59 1wktA14 ASN 14 HA 0.07 0.15 0.40 -0.75 4.76 4.63 1wktA14 ASN 14 HB2 0.03 0.02 0.05 -0.04 2.88 2.94 1wktA14 ASN 14 HB3 0.01 -0.09 0.08 -0.04 2.79 2.75 1wktA14 ASN 14 HD21 0.03 -0.00 -0.01 -0.04 7.03 7.00 1wktA14 ASN 14 HD22 0.01 0.02 -0.02 -0.04 7.74 7.70 1wktA14 THR 15 H 0.01 0.04 -0.07 -0.55 8.28 7.71 1wktA14 THR 15 HA 0.02 0.23 0.64 -0.75 4.39 4.52 1wktA14 THR 15 HB 0.00 0.05 0.11 -0.04 4.32 4.45 1wktA14 THR 15 HG23 0.00 0.00 -0.10 -0.04 1.22 1.08 1wktA14 GLY 16 H 0.02 0.28 -0.34 -0.55 8.43 7.84 1wktA14 GLY 16 HA2 -0.02 0.02 0.24 -0.51 4.01 3.73 1wktA14 GLY 16 HA3 -0.02 0.06 0.17 -0.51 4.01 3.71 1wktA14 SER 17 H 0.06 0.10 -0.37 -0.55 8.46 7.71 1wktA14 SER 17 HA 0.09 0.02 0.34 -0.75 4.49 4.19 1wktA14 SER 17 HB2 0.05 0.07 0.40 -0.04 3.95 4.44 1wktA14 SER 17 HB3 0.06 -0.02 0.09 -0.04 3.93 4.02 1wktA14 CYS 18 H 0.17 0.26 0.15 -0.55 8.50 8.53 1wktA14 CYS 18 HA -0.03 0.23 0.88 -0.75 4.58 4.91 1wktA14 CYS 18 HB2 0.05 0.00 0.02 -0.04 2.97 3.00 1wktA14 CYS 18 HB3 -0.49 0.03 -0.16 -0.04 2.97 2.31 1wktA14 ASP 19 H -0.05 0.59 0.23 -0.55 8.40 8.62 1wktA14 ASP 19 HA 0.14 0.12 0.94 -0.75 4.63 5.08 1wktA14 ASP 19 HB2 0.08 -0.02 0.06 -0.04 2.71 2.79 1wktA14 ASP 19 HB3 0.07 0.04 0.04 -0.04 2.70 2.82 1wktA14 TRP 20 H 0.39 0.25 -0.01 -0.55 7.97 8.06 1wktA14 TRP 20 HA 0.00 0.12 0.50 -0.75 4.62 4.49 1wktA14 TRP 20 HB2 -0.03 0.01 0.13 -0.04 3.23 3.30 1wktA14 TRP 20 HB3 -0.06 0.01 0.13 -0.04 3.23 3.26 1wktA14 TRP 20 HD1 -0.03 0.15 -0.02 -0.04 7.22 7.28 1wktA14 TRP 20 HE1 -0.06 0.03 -0.01 -0.04 10.20 10.12 1wktA14 TRP 20 HE3 -0.35 -0.01 -0.07 -0.04 7.59 7.12 1wktA14 TRP 20 HZ2 -0.12 0.03 -0.06 -0.04 7.44 7.24 1wktA14 TRP 20 HZ3 -1.62 0.01 -0.11 -0.04 7.13 5.37 1wktA14 TRP 20 HH2 -0.43 0.01 -0.09 -0.04 7.19 6.65 1wktA14 LYS 21 H 0.11 0.44 -0.63 -0.55 8.42 7.78 1wktA14 LYS 21 HA 0.11 0.11 0.76 -0.75 4.32 4.55 1wktA14 LYS 21 HB2 0.08 -0.03 -0.01 -0.04 1.87 1.87 1wktA14 LYS 21 HB3 0.06 0.18 -0.02 -0.04 1.79 1.97 1wktA14 LYS 21 HG2 0.06 0.02 0.01 -0.04 1.46 1.51 1wktA14 LYS 21 HG3 0.07 -0.02 0.08 -0.04 1.46 1.55 1wktA14 LYS 21 HD2 0.12 -0.01 -0.42 -0.04 1.69 1.34 1wktA14 LYS 21 HD3 0.09 -0.03 -0.10 -0.04 1.68 1.60 1wktA14 LYS 21 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.97 1wktA14 LYS 21 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1wktA14 GLN 22 H 0.09 0.11 0.14 -0.55 8.47 8.26 1wktA14 GLN 22 HA 0.14 0.07 0.58 -0.75 4.36 4.39 1wktA14 GLN 22 HB2 0.09 0.04 0.15 -0.04 2.15 2.40 1wktA14 GLN 22 HB3 0.09 0.04 0.10 -0.04 2.02 2.20 1wktA14 GLN 22 HG2 0.16 -0.06 0.12 -0.04 2.40 2.58 1wktA14 GLN 22 HG3 0.10 0.05 0.05 -0.04 2.39 2.56 1wktA14 GLN 22 HE21 0.12 0.01 0.01 -0.04 6.97 7.07 1wktA14 GLN 22 HE22 0.19 0.09 -0.01 -0.04 7.69 7.92 1wktA14 ASN 23 H 0.19 0.05 0.17 -0.55 8.53 8.39 1wktA14 ASN 23 HA -0.05 0.19 0.54 -0.75 4.76 4.69 1wktA14 ASN 23 HB2 -0.24 -0.08 0.08 -0.04 2.88 2.61 1wktA14 ASN 23 HB3 0.04 0.16 -0.23 -0.04 2.79 2.72 1wktA14 ASN 23 HD21 0.16 0.47 0.02 -0.04 7.03 7.63 1wktA14 ASN 23 HD22 0.19 0.40 0.12 -0.04 7.74 8.41 1wktA14 TRP 24 H 0.25 0.19 0.06 -0.55 7.97 7.92 1wktA14 TRP 24 HA 0.04 0.01 0.53 -0.75 4.62 4.44 1wktA14 TRP 24 HB2 0.05 -0.04 0.04 -0.04 3.23 3.24 1wktA14 TRP 24 HB3 0.03 0.01 0.15 -0.04 3.23 3.38 1wktA14 TRP 24 HD1 0.02 0.02 -0.12 -0.04 7.22 7.10 1wktA14 TRP 24 HE1 0.02 0.03 -0.07 -0.04 10.20 10.14 1wktA14 TRP 24 HE3 0.05 -0.11 -0.12 -0.04 7.59 7.37 1wktA14 TRP 24 HZ2 0.02 0.03 -0.01 -0.04 7.44 7.44 1wktA14 TRP 24 HZ3 0.03 -0.44 -0.30 -0.04 7.13 6.38 1wktA14 TRP 24 HH2 0.02 0.03 0.04 -0.04 7.19 7.23 1wktA14 ASN 25 H -0.78 0.40 0.27 -0.55 8.53 7.87 1wktA14 ASN 25 HA -0.52 0.07 0.40 -0.75 4.76 3.96 1wktA14 ASN 25 HB2 -1.58 -0.06 -0.06 -0.04 2.88 1.14 1wktA14 ASN 25 HB3 -0.46 0.10 -0.07 -0.04 2.79 2.32 1wktA14 ASN 25 HD21 -0.12 0.03 0.21 -0.04 7.03 7.11 1wktA14 ASN 25 HD22 -0.09 -0.02 0.05 -0.04 7.74 7.65 1wktA14 THR 26 H -0.20 0.16 -0.13 -0.55 8.28 7.56 1wktA14 THR 26 HA -0.13 0.10 0.61 -0.75 4.39 4.22 1wktA14 THR 26 HB -0.07 0.23 -0.49 -0.04 4.32 3.96 1wktA14 THR 26 HG23 -0.08 -0.03 -0.48 -0.04 1.22 0.59 1wktA14 CYS 27 H -0.15 0.15 0.08 -0.55 8.50 8.03 1wktA14 CYS 27 HA -0.34 0.11 0.46 -0.75 4.58 4.05 1wktA14 CYS 27 HB2 -0.24 -0.03 0.05 -0.04 2.97 2.71 1wktA14 CYS 27 HB3 -0.17 -0.03 0.21 -0.04 2.97 2.94 1wktA14 VAL 28 H -0.27 0.66 0.42 -0.55 8.24 8.50 1wktA14 VAL 28 HA -0.15 0.09 0.85 -0.75 4.13 4.17 1wktA14 VAL 28 HB -0.77 -0.01 0.14 -0.04 2.12 1.44 1wktA14 VAL 28 HG13 -0.12 -0.01 -0.16 -0.04 0.97 0.64 1wktA14 VAL 28 HG23 -0.29 0.01 -0.18 -0.04 0.95 0.45 1wktA14 GLY 29 H -0.07 0.15 0.18 -0.55 8.43 8.14 1wktA14 GLY 29 HA2 0.02 0.01 0.74 -0.51 4.01 4.27 1wktA14 GLY 29 HA3 -0.00 0.01 0.33 -0.51 4.01 3.83 1wktA14 ILE 30 H 0.10 0.65 0.26 -0.55 8.25 8.71 1wktA14 ILE 30 HA 0.12 0.05 0.61 -0.75 4.18 4.20 1wktA14 ILE 30 HB 0.08 -0.03 -0.17 -0.04 1.89 1.73 1wktA14 ILE 30 HG12 0.22 -0.02 -0.17 -0.04 1.49 1.49 1wktA14 ILE 30 HG13 0.28 -0.03 -0.24 -0.04 1.21 1.18 1wktA14 ILE 30 HG23 0.05 0.01 -0.04 -0.04 0.93 0.91 1wktA14 ILE 30 HD13 0.06 -0.01 -0.39 -0.04 0.88 0.50 1wktA14 GLY 31 H 0.09 0.27 0.15 -0.55 8.43 8.39 1wktA14 GLY 31 HA2 0.11 0.11 0.32 -0.51 4.01 4.03 1wktA14 GLY 31 HA3 0.08 0.04 0.39 -0.51 4.01 4.01 1wktA14 ALA 32 H 0.08 0.15 0.13 -0.55 8.40 8.21 1wktA14 ALA 32 HA 0.07 -0.03 0.42 -0.75 4.34 4.05 1wktA14 ALA 32 HB3 0.06 0.03 0.08 -0.04 1.41 1.55 1wktA14 ASN 33 H 0.11 0.07 -0.02 -0.55 8.53 8.14 1wktA14 ASN 33 HA 0.14 0.02 0.22 -0.75 4.76 4.38 1wktA14 ASN 33 HB2 0.09 0.01 0.18 -0.04 2.88 3.12 1wktA14 ASN 33 HB3 0.06 -0.07 0.02 -0.04 2.79 2.76 1wktA14 ASN 33 HD21 0.21 0.05 0.18 -0.04 7.03 7.42 1wktA14 ASN 33 HD22 0.11 -0.03 0.05 -0.04 7.74 7.82 1wktA14 VAL 34 H 0.15 0.16 -0.94 -0.55 8.24 7.07 1wktA14 VAL 34 HA 0.24 0.10 0.72 -0.75 4.13 4.44 1wktA14 VAL 34 HB 0.10 -0.05 0.15 -0.04 2.12 2.29 1wktA14 VAL 34 HG13 0.07 0.02 -0.12 -0.04 0.97 0.89 1wktA14 VAL 34 HG23 0.10 0.01 -0.11 -0.04 0.95 0.92 1wktA14 HIS 35 H 0.43 0.29 0.22 -0.55 8.41 8.81 1wktA14 HIS 35 HA -0.21 0.09 0.45 -0.75 4.63 4.21 1wktA14 HIS 35 HB2 -0.30 0.17 0.25 -0.04 3.26 3.35 1wktA14 HIS 35 HB3 -0.02 0.04 -0.10 -0.04 3.20 3.07 1wktA14 HIS 35 HD2 0.37 0.32 0.08 -0.04 6.97 7.69 1wktA14 HIS 35 HE1 0.23 -0.05 -0.02 -0.04 7.75 7.87 1wktA14 TRP 36 H 0.10 0.32 0.15 -0.55 7.97 7.99 1wktA14 TRP 36 HA -0.16 0.20 0.91 -0.75 4.62 4.81 1wktA14 TRP 36 HB2 -0.10 0.18 -0.15 -0.04 3.23 3.12 1wktA14 TRP 36 HB3 -0.12 -0.00 -0.20 -0.04 3.23 2.87 1wktA14 TRP 36 HD1 -0.22 0.00 -0.36 -0.04 7.22 6.60 1wktA14 TRP 36 HE1 -0.91 0.04 -0.06 -0.04 10.20 9.23 1wktA14 TRP 36 HE3 -0.12 0.09 -0.31 -0.04 7.59 7.20 1wktA14 TRP 36 HZ2 -0.13 0.01 -0.03 -0.04 7.44 7.25 1wktA14 TRP 36 HZ3 -0.08 0.02 -0.20 -0.04 7.13 6.83 1wktA14 TRP 36 HH2 -0.07 0.00 -0.04 -0.04 7.19 7.04 1wktA14 MET 37 H -0.02 0.65 0.26 -0.55 8.47 8.82 1wktA14 MET 37 HA -0.07 0.17 0.90 -0.75 4.52 4.77 1wktA14 MET 37 HB2 -0.20 -0.01 -0.04 -0.04 2.15 1.85 1wktA14 MET 37 HB3 -0.11 -0.03 0.07 -0.04 2.03 1.92 1wktA14 MET 37 HG2 -0.09 -0.01 -0.18 -0.04 2.63 2.31 1wktA14 MET 37 HG3 -0.22 0.03 -0.17 -0.04 2.56 2.16 1wktA14 MET 37 HE3 -0.37 0.00 -0.18 -0.04 2.10 1.52 1wktA14 VAL 38 H -0.05 0.48 0.07 -0.55 8.24 8.18 1wktA14 VAL 38 HA 0.03 0.19 1.09 -0.75 4.13 4.68 1wktA14 VAL 38 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 1wktA14 VAL 38 HG13 0.04 0.00 -0.10 -0.04 0.97 0.87 1wktA14 VAL 38 HG23 0.06 -0.02 -0.27 -0.04 0.95 0.67 1wktA14 THR 39 H -0.02 0.53 0.23 -0.55 8.28 8.48 1wktA14 THR 39 HA -0.02 0.05 0.52 -0.75 4.39 4.19 1wktA14 THR 39 HB -0.05 -0.08 -0.08 -0.04 4.32 4.08 1wktA14 THR 39 HG23 -0.05 0.02 -0.22 -0.04 1.22 0.92 1wktA14 GLY 40 H -0.47 0.55 0.31 -0.55 8.43 8.27 1wktA14 GLY 40 HA2 -0.83 -0.17 0.50 -0.51 4.01 3.00 1wktA14 GLY 40 HA3 -0.28 -0.03 0.59 -0.51 4.01 3.77 1wktA14 GLY 41 H -0.14 -0.12 0.23 -0.55 8.43 7.86 1wktA14 GLY 41 HA2 -0.00 0.05 0.34 -0.51 4.01 3.88 1wktA14 GLY 41 HA3 0.06 0.25 0.65 -0.51 4.01 4.45 1wktA14 SER 42 H -0.06 -0.13 0.12 -0.55 8.46 7.85 1wktA14 SER 42 HA 0.02 0.25 0.76 -0.75 4.49 4.77 1wktA14 SER 42 HB2 0.05 0.04 -0.49 -0.04 3.95 3.51 1wktA14 SER 42 HB3 0.01 -0.09 0.10 -0.04 3.93 3.90 1wktA14 THR 43 H 0.00 0.24 -0.01 -0.55 8.28 7.97 1wktA14 THR 43 HA -0.00 0.06 0.30 -0.75 4.39 4.00 1wktA14 THR 43 HB 0.00 0.02 -0.22 -0.04 4.32 4.09 1wktA14 THR 43 HG23 -0.00 0.02 0.03 -0.04 1.22 1.22 1wktA14 ASP 44 H -0.03 -0.11 -1.05 -0.55 8.40 6.67 1wktA14 ASP 44 HA -0.02 0.09 0.47 -0.75 4.63 4.41 1wktA14 ASP 44 HB2 -0.05 0.08 0.14 -0.04 2.71 2.84 1wktA14 ASP 44 HB3 -0.04 0.14 0.14 -0.04 2.70 2.91 1wktA14 GLY 45 H -0.01 0.55 0.30 -0.55 8.43 8.72 1wktA14 GLY 45 HA2 -0.02 0.24 0.74 -0.51 4.01 4.47 1wktA14 GLY 45 HA3 -0.01 0.05 0.33 -0.51 4.01 3.87 1wktA14 LYS 46 H -0.02 0.01 -0.19 -0.55 8.42 7.66 1wktA14 LYS 46 HA -0.01 0.09 0.79 -0.75 4.32 4.44 1wktA14 LYS 46 HB2 -0.01 -0.02 0.18 -0.04 1.87 1.97 1wktA14 LYS 46 HB3 -0.00 0.04 0.07 -0.04 1.79 1.85 1wktA14 LYS 46 HG2 -0.00 0.04 -0.00 -0.04 1.46 1.46 1wktA14 LYS 46 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 1wktA14 LYS 46 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1wktA14 LYS 46 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1wktA14 LYS 46 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1wktA14 LYS 46 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.97 1wktA14 GLN 47 H -0.01 0.22 0.06 -0.55 8.47 8.20 1wktA14 GLN 47 HA -0.02 -0.07 0.36 -0.75 4.36 3.87 1wktA14 GLN 47 HB2 -0.01 0.09 -0.22 -0.04 2.15 1.97 1wktA14 GLN 47 HB3 -0.01 0.07 0.03 -0.04 2.02 2.06 1wktA14 GLN 47 HG2 -0.00 -0.02 0.00 -0.04 2.40 2.34 1wktA14 GLN 47 HG3 0.00 -0.08 -0.28 -0.04 2.39 1.99 1wktA14 GLN 47 HE21 -0.00 -0.05 -0.09 -0.04 6.97 6.79 1wktA14 GLN 47 HE22 -0.01 0.04 -0.06 -0.04 7.69 7.62 1wktA14 GLY 48 H -0.01 0.75 0.30 -0.55 8.43 8.93 1wktA14 GLY 48 HA2 0.05 -0.10 0.64 -0.51 4.01 4.09 1wktA14 GLY 48 HA3 0.04 0.05 0.37 -0.51 4.01 3.96 1wktA14 CYS 49 H 0.08 -0.20 0.27 -0.55 8.50 8.10 1wktA14 CYS 49 HA -0.00 0.33 1.04 -0.75 4.58 5.19 1wktA14 CYS 49 HB2 0.03 -0.15 -0.02 -0.04 2.97 2.78 1wktA14 CYS 49 HB3 -0.01 0.14 -0.05 -0.04 2.97 3.01 1wktA14 ALA 50 H -0.01 0.81 0.35 -0.55 8.40 8.99 1wktA14 ALA 50 HA 0.07 0.03 1.08 -0.75 4.34 4.77 1wktA14 ALA 50 HB3 0.16 0.03 -0.13 -0.04 1.41 1.42 1wktA14 THR 51 H 0.06 0.68 0.39 -0.55 8.28 8.86 1wktA14 THR 51 HA -0.21 0.11 1.05 -0.75 4.39 4.58 1wktA14 THR 51 HB -0.17 0.00 0.09 -0.04 4.32 4.20 1wktA14 THR 51 HG23 -0.83 0.03 0.01 -0.04 1.22 0.39 1wktA14 ILE 52 H -0.41 0.72 0.29 -0.55 8.25 8.29 1wktA14 ILE 52 HA 0.20 0.23 0.95 -0.75 4.18 4.81 1wktA14 ILE 52 HB -0.15 -0.11 -0.15 -0.04 1.89 1.44 1wktA14 ILE 52 HG12 -0.13 -0.07 -0.35 -0.04 1.49 0.91 1wktA14 ILE 52 HG13 -0.14 0.03 -0.26 -0.04 1.21 0.79 1wktA14 ILE 52 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 1wktA14 ILE 52 HD13 -0.02 0.05 -0.34 -0.04 0.88 0.52 1wktA14 TRP 53 H 0.39 0.72 0.23 -0.55 7.97 8.76 1wktA14 TRP 53 HA 0.14 0.21 0.80 -0.75 4.62 5.01 1wktA14 TRP 53 HB2 0.05 -0.06 -0.17 -0.04 3.23 3.01 1wktA14 TRP 53 HB3 0.05 0.16 -0.18 -0.04 3.23 3.22 1wktA14 TRP 53 HD1 0.01 0.14 -0.69 -0.04 7.22 6.65 1wktA14 TRP 53 HE1 -0.00 -0.01 -0.20 -0.04 10.20 9.95 1wktA14 TRP 53 HE3 0.03 -0.03 -0.56 -0.04 7.59 6.99 1wktA14 TRP 53 HZ2 -0.02 -0.01 -0.12 -0.04 7.44 7.25 1wktA14 TRP 53 HZ3 -0.01 0.02 -0.37 -0.04 7.13 6.73 1wktA14 TRP 53 HH2 -0.05 -0.02 -0.13 -0.04 7.19 6.95 1wktA14 GLU 54 H 0.31 0.65 0.21 -0.55 8.60 9.23 1wktA14 GLU 54 HA 0.31 0.14 0.70 -0.75 4.29 4.68 1wktA14 GLU 54 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 1wktA14 GLU 54 HB3 0.01 -0.19 0.29 -0.04 1.99 2.06 1wktA14 GLU 54 HG2 0.11 0.07 -0.02 -0.04 2.34 2.46 1wktA14 GLU 54 HG3 -0.06 0.00 0.03 -0.04 2.34 2.28 1wktA14 GLY 55 H 0.21 0.28 0.09 -0.55 8.43 8.45 1wktA14 GLY 55 HA2 0.08 0.04 0.21 -0.51 4.01 3.83 1wktA14 GLY 55 HA3 0.07 -0.06 -0.03 -0.51 4.01 3.48 1wktA14 SER 56 H 0.05 0.15 0.11 -0.55 8.46 8.22 1wktA14 SER 56 HA 0.07 0.18 0.03 -0.75 4.49 4.01 1wktA14 SER 56 HB2 0.04 0.04 0.22 -0.04 3.95 4.21 1wktA14 SER 56 HB3 0.08 0.08 0.14 -0.04 3.93 4.18 1wktA14 GLY 57 H -0.02 0.43 0.31 -0.55 8.43 8.60 1wktA14 GLY 57 HA2 -0.07 0.04 0.34 -0.51 4.01 3.81 1wktA14 GLY 57 HA3 -0.10 0.04 0.38 -0.51 4.01 3.82 1wktA14 CYS 58 H -0.22 0.07 0.01 -0.55 8.50 7.80 1wktA14 CYS 58 HA -0.64 0.02 0.10 -0.75 4.58 3.31 1wktA14 CYS 58 HB2 -2.41 -0.02 0.03 -0.04 2.97 0.53 1wktA14 CYS 58 HB3 -0.73 0.17 0.30 -0.04 2.97 2.68 1wktA14 VAL 59 H -0.16 0.40 0.14 -0.55 8.24 8.06 1wktA14 VAL 59 HA -0.09 0.24 0.71 -0.75 4.13 4.24 1wktA14 VAL 59 HB -0.02 -0.04 0.09 -0.04 2.12 2.12 1wktA14 VAL 59 HG13 -0.12 0.03 -0.20 -0.04 0.97 0.63 1wktA14 VAL 59 HG23 -0.05 -0.05 -0.22 -0.04 0.95 0.59 1wktA14 GLY 60 H 0.08 0.16 0.12 -0.55 8.43 8.25 1wktA14 GLY 60 HA2 0.06 0.09 0.33 -0.51 4.01 3.97 1wktA14 GLY 60 HA3 0.09 -0.04 0.42 -0.51 4.01 3.97 1wktA14 ARG 61 H -0.01 0.07 0.23 -0.55 8.46 8.20 1wktA14 ARG 61 HA -0.02 0.12 0.43 -0.75 4.34 4.11 1wktA14 ARG 61 HB2 -0.17 -0.01 0.12 -0.04 1.90 1.79 1wktA14 ARG 61 HB3 -0.48 -0.03 0.13 -0.04 1.80 1.38 1wktA14 ARG 61 HG2 -0.11 0.02 0.08 -0.04 1.67 1.62 1wktA14 ARG 61 HG3 -0.21 0.00 0.02 -0.04 1.67 1.44 1wktA14 ARG 61 HD2 -0.75 -0.08 -0.14 -0.04 3.22 2.21 1wktA14 ARG 61 HD3 -0.06 0.17 -0.30 -0.04 3.22 2.98 1wktA14 SER 62 H -0.08 0.16 0.24 -0.55 8.46 8.23 1wktA14 SER 62 HA -0.17 0.16 1.14 -0.75 4.49 4.87 1wktA14 SER 62 HB2 -1.02 0.13 0.12 -0.04 3.95 3.14 1wktA14 SER 62 HB3 -1.61 -0.02 -0.07 -0.04 3.93 2.19 1wktA14 THR 63 H -0.25 0.63 0.31 -0.55 8.28 8.41 1wktA14 THR 63 HA -0.09 0.14 0.68 -0.75 4.39 4.37 1wktA14 THR 63 HB -0.17 0.04 0.08 -0.04 4.32 4.22 1wktA14 THR 63 HG23 0.04 0.01 -0.05 -0.04 1.22 1.17 1wktA14 THR 64 H -0.13 0.30 0.21 -0.55 8.28 8.12 1wktA14 THR 64 HA -0.16 0.15 0.99 -0.75 4.39 4.62 1wktA14 THR 64 HB -0.13 0.05 -0.07 -0.04 4.32 4.12 1wktA14 THR 64 HG23 -0.08 0.00 0.03 -0.04 1.22 1.13 1wktA14 MET 65 H -0.09 0.77 0.29 -0.55 8.47 8.89 1wktA14 MET 65 HA -0.09 0.13 0.85 -0.75 4.52 4.65 1wktA14 MET 65 HB2 -0.14 -0.01 -0.28 -0.04 2.15 1.68 1wktA14 MET 65 HB3 -0.12 -0.03 0.01 -0.04 2.03 1.84 1wktA14 MET 65 HG2 -0.12 0.06 0.06 -0.04 2.63 2.58 1wktA14 MET 65 HG3 -0.16 0.00 -0.09 -0.04 2.56 2.27 1wktA14 MET 65 HE3 -0.14 -0.03 -0.21 -0.04 2.10 1.67 1wktA14 CYS 66 H -0.06 0.22 0.15 -0.55 8.50 8.26 1wktA14 CYS 66 HA -0.03 0.01 0.97 -0.75 4.58 4.78 1wktA14 CYS 66 HB2 -0.04 0.04 0.08 -0.04 2.97 3.01 1wktA14 CYS 66 HB3 -0.02 0.04 -0.08 -0.04 2.97 2.87 1wktA14 CYS 67 H -0.03 0.68 0.34 -0.55 8.50 8.94 1wktA14 CYS 67 HA -0.04 0.19 0.77 -0.75 4.58 4.75 1wktA14 CYS 67 HB2 -0.07 -0.01 -0.27 -0.04 2.97 2.58 1wktA14 CYS 67 HB3 -0.05 -0.09 0.01 -0.04 2.97 2.80 1wktA14 PRO 68 HA -0.02 -0.08 0.46 -0.51 4.44 4.28 1wktA14 PRO 68 HB2 -0.02 0.08 -0.31 -0.04 2.28 1.99 1wktA14 PRO 68 HB3 -0.02 0.08 -0.02 -0.04 2.02 2.03 1wktA14 PRO 68 HG2 -0.01 0.07 0.01 -0.04 2.03 2.05 1wktA14 PRO 68 HG3 -0.02 0.01 0.02 -0.04 2.03 2.01 1wktA14 PRO 68 HD2 -0.02 0.12 0.12 -0.04 3.68 3.86 1wktA14 PRO 68 HD3 -0.03 0.14 0.09 -0.04 3.65 3.81 1wktA14 ALA 69 H -0.04 0.14 -0.04 -0.55 8.40 7.91 1wktA14 ALA 69 HA -0.10 0.10 0.27 -0.75 4.34 3.86 1wktA14 ALA 69 HB3 -0.09 -0.05 0.06 -0.04 1.41 1.30 1wktA14 ASN 70 H -0.08 0.60 0.16 -0.55 8.53 8.67 1wktA14 ASN 70 HA -0.01 0.03 0.20 -0.75 4.76 4.23 1wktA14 ASN 70 HB2 -0.01 0.20 0.28 -0.04 2.88 3.31 1wktA14 ASN 70 HB3 -0.00 -0.00 0.12 -0.04 2.79 2.86 1wktA14 ASN 70 HD21 -0.04 0.69 -0.73 -0.04 7.03 6.90 1wktA14 ASN 70 HD22 -0.04 -0.48 -0.29 -0.04 7.74 6.89 1wktA14 THR 71 H -0.02 0.40 0.05 -0.55 8.28 8.16 1wktA14 THR 71 HA 0.01 0.03 0.34 -0.75 4.39 4.02 1wktA14 THR 71 HB -0.01 0.15 -0.17 -0.04 4.32 4.24 1wktA14 THR 71 HG23 0.01 -0.04 -0.22 -0.04 1.22 0.93 1wktA14 CYS 72 H 0.04 0.18 0.13 -0.55 8.50 8.31 1wktA14 CYS 72 HA 0.08 0.11 0.92 -0.75 4.58 4.94 1wktA14 CYS 72 HB2 0.04 0.07 0.13 -0.04 2.97 3.17 1wktA14 CYS 72 HB3 0.07 -0.03 0.19 -0.04 2.97 3.16 1wktA14 CYS 73 H 0.10 0.76 0.36 -0.55 8.50 9.18 1wktA14 CYS 73 HA -0.00 0.13 0.88 -0.75 4.58 4.83 1wktA14 CYS 73 HB2 -0.06 0.04 0.11 -0.04 2.97 3.02 1wktA14 CYS 73 HB3 -0.11 0.01 -0.07 -0.04 2.97 2.76 1wktA14 ASN 74 H -0.22 0.19 0.13 -0.55 8.53 8.08 1wktA14 ASN 74 HA -1.52 0.19 0.79 -0.75 4.76 3.47 1wktA14 ASN 74 HB2 -0.95 -0.02 0.03 -0.04 2.88 1.90 1wktA14 ASN 74 HB3 -0.44 -0.02 0.18 -0.04 2.79 2.47 1wktA14 ASN 74 HD21 -2.53 0.25 0.15 -0.04 7.03 4.86 1wktA14 ASN 74 HD22 -0.89 -0.03 -0.07 -0.04 7.74 6.70 1wktA14 ILE 75 H -0.75 0.60 0.04 -0.55 8.25 7.60 1wktA14 ILE 75 HA -0.29 0.04 0.32 -0.75 4.18 3.50 1wktA14 ILE 75 HB -0.30 -0.07 -0.32 -0.04 1.89 1.16 1wktA14 ILE 75 HG12 -0.22 -0.01 -0.28 -0.04 1.49 0.94 1wktA14 ILE 75 HG13 -0.22 0.01 -0.21 -0.04 1.21 0.75 1wktA14 ILE 75 HG23 -0.24 0.00 -0.15 -0.04 0.93 0.50 1wktA14 ILE 75 HD13 -0.23 -0.01 -0.37 -0.04 0.88 0.23 1wktA14 ASN 76 H -0.25 0.45 0.37 -0.55 8.53 8.55 1wktA14 ASN 76 HA -0.21 0.06 0.33 -0.75 4.76 4.19 1wktA14 ASN 76 HB2 -0.11 0.10 0.01 -0.04 2.88 2.85 1wktA14 ASN 76 HB3 -0.07 0.01 0.12 -0.04 2.79 2.81 1wktA14 ASN 76 HD21 -0.06 0.07 -0.20 -0.04 7.03 6.80 1wktA14 ASN 76 HD22 -0.20 -0.05 -0.19 -0.04 7.74 7.26 1wktA14 THR 77 H -0.24 0.39 0.05 -0.55 8.28 7.93 1wktA14 THR 77 HA -0.20 0.17 0.44 -0.75 4.39 4.05 1wktA14 THR 77 HB -0.37 -0.05 0.20 -0.04 4.32 4.05 1wktA14 THR 77 HG23 -0.37 0.03 -0.20 -0.04 1.22 0.64 1wktA14 GLY 78 H -0.18 0.11 0.14 -0.55 8.43 7.94 1wktA14 GLY 78 HA2 0.00 0.11 0.57 -0.51 4.01 4.18 1wktA14 GLY 78 HA3 0.08 0.01 0.31 -0.51 4.01 3.90 1wktA14 PHE 79 H -0.46 0.01 -0.21 -0.55 8.34 7.12 1wktA14 PHE 79 HA 0.04 0.19 0.67 -0.75 4.62 4.77 1wktA14 PHE 79 HB2 0.05 0.07 0.06 -0.04 3.15 3.29 1wktA14 PHE 79 HB3 0.02 0.04 -0.07 -0.04 3.06 3.00 1wktA14 PHE 79 HD2 0.01 0.13 -0.21 -0.04 7.28 7.17 1wktA14 PHE 79 HE2 -0.03 0.01 -0.18 -0.04 7.38 7.14 1wktA14 PHE 79 HZ -0.08 -0.01 -0.47 -0.04 7.32 6.71 1wktA14 TYR 80 H 0.32 0.14 0.12 -0.55 8.29 8.32 1wktA14 TYR 80 HA -0.04 0.13 0.69 -0.75 4.56 4.59 1wktA14 TYR 80 HB2 0.01 0.01 0.08 -0.04 3.06 3.13 1wktA14 TYR 80 HB3 0.06 -0.04 0.10 -0.04 2.98 3.06 1wktA14 TYR 80 HD2 0.01 -0.05 -0.15 -0.04 7.15 6.92 1wktA14 TYR 80 HE2 -0.04 -0.02 -0.08 -0.04 6.85 6.66 1wktA14 ILE 81 H -0.58 0.23 0.12 -0.55 8.25 7.47 1wktA14 ILE 81 HA 0.12 0.13 0.64 -0.75 4.18 4.31 1wktA14 ILE 81 HB -0.05 0.06 -0.08 -0.04 1.89 1.78 1wktA14 ILE 81 HG12 -0.36 0.09 -0.02 -0.04 1.49 1.16 1wktA14 ILE 81 HG13 -0.23 -0.03 -0.20 -0.04 1.21 0.72 1wktA14 ILE 81 HG23 -0.17 -0.03 -0.42 -0.04 0.93 0.26 1wktA14 ILE 81 HD13 -0.35 0.00 -0.19 -0.04 0.88 0.30 1wktA14 ARG 82 H 0.14 0.59 0.37 -0.55 8.46 9.00 1wktA14 ARG 82 HA 0.07 0.15 0.73 -0.75 4.34 4.54 1wktA14 ARG 82 HB2 0.14 0.10 -0.18 -0.04 1.90 1.91 1wktA14 ARG 82 HB3 0.13 -0.02 0.11 -0.04 1.80 1.97 1wktA14 ARG 82 HG2 0.29 0.08 -0.42 -0.04 1.67 1.58 1wktA14 ARG 82 HG3 0.22 0.04 -0.20 -0.04 1.67 1.70 1wktA14 ARG 82 HD2 0.15 -0.05 0.01 -0.04 3.22 3.29 1wktA14 ARG 82 HD3 0.24 -0.04 -0.08 -0.04 3.22 3.30 1wktA14 SER 83 H 0.20 0.35 0.23 -0.55 8.46 8.69 1wktA14 SER 83 HA 0.15 0.15 0.53 -0.75 4.49 4.56 1wktA14 SER 83 HB2 0.19 -0.10 -0.27 -0.04 3.95 3.73 1wktA14 SER 83 HB3 -0.02 0.34 -0.31 -0.04 3.93 3.91 1wktA14 TYR 84 H 0.17 0.89 0.34 -0.55 8.29 9.13 1wktA14 TYR 84 HA 0.43 0.13 0.64 -0.75 4.56 5.01 1wktA14 TYR 84 HB2 0.09 0.01 0.08 -0.04 3.06 3.20 1wktA14 TYR 84 HB3 0.07 -0.00 -0.17 -0.04 2.98 2.84 1wktA14 TYR 84 HD2 0.05 -0.02 -0.22 -0.04 7.15 6.91 1wktA14 TYR 84 HE2 0.04 -0.03 -0.12 -0.04 6.85 6.70 1wktA14 ARG 85 H 0.46 0.64 0.30 -0.55 8.46 9.31 1wktA14 ARG 85 HA -0.15 0.23 0.63 -0.75 4.34 4.30 1wktA14 ARG 85 HB2 0.05 0.11 0.06 -0.04 1.90 2.08 1wktA14 ARG 85 HB3 0.49 -0.11 0.10 -0.04 1.80 2.24 1wktA14 ARG 85 HG2 -0.11 -0.04 0.06 -0.04 1.67 1.53 1wktA14 ARG 85 HG3 -0.06 -0.01 -0.10 -0.04 1.67 1.47 1wktA14 ARG 85 HD2 0.17 0.01 -0.08 -0.04 3.22 3.27 1wktA14 ARG 85 HD3 0.07 -0.19 -0.23 -0.04 3.22 2.82 1wktA14 ARG 86 H 0.01 0.58 0.32 -0.55 8.46 8.81 1wktA14 ARG 86 HA 0.16 0.09 0.86 -0.75 4.34 4.69 1wktA14 ARG 86 HB2 0.31 0.07 0.07 -0.04 1.90 2.30 1wktA14 ARG 86 HB3 0.19 0.05 0.14 -0.04 1.80 2.14 1wktA14 ARG 86 HG2 0.33 -0.10 -0.19 -0.04 1.67 1.66 1wktA14 ARG 86 HG3 0.21 0.02 0.12 -0.04 1.67 1.98 1wktA14 ARG 86 HD2 0.27 0.09 -0.06 -0.04 3.22 3.47 1wktA14 ARG 86 HD3 0.51 0.06 -0.09 -0.04 3.22 3.66 1wktA14 VAL 87 H 0.04 0.53 0.48 -0.55 8.24 8.74 1wktA14 VAL 87 HA -0.27 0.22 0.87 -0.75 4.13 4.19 1wktA14 VAL 87 HB -0.04 0.05 0.00 -0.04 2.12 2.09 1wktA14 VAL 87 HG13 -0.04 0.03 -0.05 -0.04 0.97 0.86 1wktA14 VAL 87 HG23 0.01 -0.02 -0.20 -0.04 0.95 0.70 1wktA14 GLU 88 H 0.13 0.20 0.19 -0.55 8.60 8.58 1wktA14 GLU 88 HA 0.47 0.25 0.58 -0.75 4.29 4.83 1wktA14 GLU 88 HB2 0.11 0.01 -0.21 -0.04 2.09 1.96 1wktA14 GLU 88 HB3 0.10 -0.04 0.04 -0.04 1.99 2.04 1wktA14 GLU 88 HG2 0.08 0.02 -0.01 -0.04 2.34 2.39 1wktA14 GLU 88 HG3 0.15 0.03 0.07 -0.04 2.34 2.55