============================================================================= 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 9.983 0.380 -8.194 -99.200 -91.000 TRP 20 1.040 12.051 4.116 -2.812 -99.200 -91.000 TRP6 20 1.020 11.804 3.210 -5.014 -99.200 -91.000 TRP 24 1.040 6.448 -10.624 1.668 -99.200 -91.000 TRP6 24 1.020 4.650 -11.698 0.516 -99.200 -91.000 HIS 35 0.900 -3.514 11.222 -0.348 -99.200 -91.000 TRP 36 1.040 -1.009 10.435 -3.370 -99.200 -91.000 TRP6 36 1.020 -2.090 10.491 -5.505 -99.200 -91.000 TRP 53 1.040 -5.551 -4.590 9.077 -99.200 -91.000 TRP6 53 1.020 -3.945 -5.784 7.760 -99.200 -91.000 PHE 79 1.000 -12.021 1.406 5.970 -99.200 -91.000 TYR 80 0.840 -6.074 8.338 8.034 -99.200 -91.000 TYR 84 0.840 1.811 -0.589 3.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wktA10 GLY 1 HA2 0.00 -0.01 0.17 -0.51 4.01 3.66 1wktA10 GLY 1 HA3 -0.00 -0.17 0.10 -0.51 4.01 3.43 1wktA10 ASP 2 H 0.01 -0.02 0.09 -0.55 8.40 7.93 1wktA10 ASP 2 HA -0.03 0.31 0.88 -0.75 4.63 5.03 1wktA10 ASP 2 HB2 0.01 0.15 0.12 -0.04 2.71 2.95 1wktA10 ASP 2 HB3 -0.02 0.01 0.09 -0.04 2.70 2.74 1wktA10 GLY 3 H 0.03 0.07 0.20 -0.55 8.43 8.18 1wktA10 GLY 3 HA2 -0.21 0.00 0.43 -0.51 4.01 3.72 1wktA10 GLY 3 HA3 -0.22 0.15 0.82 -0.51 4.01 4.26 1wktA10 TYR 4 H -0.56 0.30 0.34 -0.55 8.29 7.82 1wktA10 TYR 4 HA 0.01 0.11 0.51 -0.75 4.56 4.43 1wktA10 TYR 4 HB2 0.02 0.03 -0.09 -0.04 3.06 2.98 1wktA10 TYR 4 HB3 0.16 0.12 -0.02 -0.04 2.98 3.20 1wktA10 TYR 4 HD2 -0.02 0.06 -0.35 -0.04 7.15 6.80 1wktA10 TYR 4 HE2 0.08 -0.01 -0.19 -0.04 6.85 6.68 1wktA10 LEU 5 H 0.11 0.28 0.09 -0.55 8.37 8.29 1wktA10 LEU 5 HA -0.02 0.19 0.81 -0.75 4.35 4.58 1wktA10 LEU 5 HB2 -0.03 0.02 -0.09 -0.04 1.64 1.51 1wktA10 LEU 5 HB3 0.01 -0.06 0.09 -0.04 1.64 1.64 1wktA10 LEU 5 HG -0.04 0.13 -0.06 -0.04 1.64 1.63 1wktA10 LEU 5 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.74 1wktA10 LEU 5 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.68 1wktA10 ILE 6 H -0.12 0.70 0.31 -0.55 8.25 8.59 1wktA10 ILE 6 HA -0.15 0.22 0.73 -0.75 4.18 4.22 1wktA10 ILE 6 HB -0.56 0.01 -0.11 -0.04 1.89 1.18 1wktA10 ILE 6 HG12 -0.43 0.06 -0.10 -0.04 1.49 0.98 1wktA10 ILE 6 HG13 -0.43 -0.06 -0.32 -0.04 1.21 0.36 1wktA10 ILE 6 HG23 -0.63 -0.00 -0.15 -0.04 0.93 0.11 1wktA10 ILE 6 HD13 -1.92 -0.02 -0.20 -0.04 0.88 -1.30 1wktA10 MET 7 H -0.19 0.29 0.24 -0.55 8.47 8.26 1wktA10 MET 7 HA -0.13 0.15 0.58 -0.75 4.52 4.37 1wktA10 MET 7 HB2 -0.11 0.07 -0.02 -0.04 2.15 2.06 1wktA10 MET 7 HB3 -0.26 -0.01 -0.02 -0.04 2.03 1.70 1wktA10 MET 7 HG2 -0.27 -0.01 -0.06 -0.04 2.63 2.25 1wktA10 MET 7 HG3 -0.08 -0.02 -0.10 -0.04 2.56 2.31 1wktA10 MET 7 HE3 -0.66 -0.01 -0.21 -0.04 2.10 1.18 1wktA10 CYS 8 H -0.00 0.81 0.30 -0.55 8.50 9.06 1wktA10 CYS 8 HA -0.02 0.16 0.84 -0.75 4.58 4.80 1wktA10 CYS 8 HB2 0.01 0.18 -0.13 -0.04 2.97 2.98 1wktA10 CYS 8 HB3 -0.03 -0.08 -0.09 -0.04 2.97 2.73 1wktA10 LYS 9 H 0.02 0.49 0.18 -0.55 8.42 8.56 1wktA10 LYS 9 HA 0.10 0.12 0.82 -0.75 4.32 4.61 1wktA10 LYS 9 HB2 -0.01 -0.11 0.27 -0.04 1.87 1.98 1wktA10 LYS 9 HB3 0.04 0.05 0.19 -0.04 1.79 2.03 1wktA10 LYS 9 HG2 0.06 -0.04 0.13 -0.04 1.46 1.57 1wktA10 LYS 9 HG3 0.04 0.24 0.22 -0.04 1.46 1.91 1wktA10 LYS 9 HD2 0.02 -0.02 0.18 -0.04 1.69 1.83 1wktA10 LYS 9 HD3 0.04 -0.05 0.12 -0.04 1.68 1.75 1wktA10 LYS 9 HE2 0.03 -0.09 0.07 -0.04 2.99 2.96 1wktA10 LYS 9 HE3 0.04 -0.05 0.11 -0.04 2.99 3.04 1wktA10 ASN 10 H -0.09 0.11 -0.07 -0.55 8.53 7.93 1wktA10 ASN 10 HA -0.94 0.20 0.64 -0.75 4.76 3.91 1wktA10 ASN 10 HB2 -0.54 -0.07 0.10 -0.04 2.88 2.34 1wktA10 ASN 10 HB3 -0.23 0.13 -0.09 -0.04 2.79 2.56 1wktA10 ASN 10 HD21 -0.16 0.05 -0.03 -0.04 7.03 6.86 1wktA10 ASN 10 HD22 -0.11 0.07 -0.08 -0.04 7.74 7.58 1wktA10 CYS 11 H -1.22 0.20 0.05 -0.55 8.50 6.98 1wktA10 CYS 11 HA -0.24 0.11 0.17 -0.75 4.58 3.87 1wktA10 CYS 11 HB2 -1.66 0.02 0.06 -0.04 2.97 1.35 1wktA10 CYS 11 HB3 -0.58 0.02 0.01 -0.04 2.97 2.38 1wktA10 ASP 12 H -0.24 0.06 -0.88 -0.55 8.40 6.80 1wktA10 ASP 12 HA -0.08 0.22 0.62 -0.75 4.63 4.64 1wktA10 ASP 12 HB2 -0.13 0.07 -0.09 -0.04 2.71 2.52 1wktA10 ASP 12 HB3 -0.08 -0.01 -0.06 -0.04 2.70 2.52 1wktA10 PRO 13 HA 0.02 0.10 0.29 -0.51 4.44 4.34 1wktA10 PRO 13 HB2 0.24 0.06 -0.15 -0.04 2.28 2.39 1wktA10 PRO 13 HB3 0.03 0.03 -0.07 -0.04 2.02 1.97 1wktA10 PRO 13 HG2 0.10 0.01 0.02 -0.04 2.03 2.12 1wktA10 PRO 13 HG3 0.09 0.06 -0.03 -0.04 2.03 2.11 1wktA10 PRO 13 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 1wktA10 PRO 13 HD3 -0.01 0.32 0.07 -0.04 3.65 3.99 1wktA10 ASN 14 H 0.05 0.04 -0.29 -0.55 8.53 7.79 1wktA10 ASN 14 HA 0.10 0.15 0.35 -0.75 4.76 4.61 1wktA10 ASN 14 HB2 0.05 0.02 0.03 -0.04 2.88 2.94 1wktA10 ASN 14 HB3 0.02 -0.04 0.02 -0.04 2.79 2.75 1wktA10 ASN 14 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 1wktA10 ASN 14 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.70 1wktA10 THR 15 H 0.02 -0.02 -0.19 -0.55 8.28 7.53 1wktA10 THR 15 HA 0.02 0.24 0.74 -0.75 4.39 4.64 1wktA10 THR 15 HB 0.00 0.02 -0.18 -0.04 4.32 4.12 1wktA10 THR 15 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 1wktA10 GLY 16 H 0.02 0.25 -0.24 -0.55 8.43 7.91 1wktA10 GLY 16 HA2 -0.03 0.05 0.65 -0.51 4.01 4.16 1wktA10 GLY 16 HA3 -0.02 0.05 0.30 -0.51 4.01 3.83 1wktA10 SER 17 H 0.07 0.06 -0.26 -0.55 8.46 7.79 1wktA10 SER 17 HA 0.11 0.02 0.35 -0.75 4.49 4.21 1wktA10 SER 17 HB2 0.05 0.07 0.36 -0.04 3.95 4.39 1wktA10 SER 17 HB3 0.06 -0.02 0.10 -0.04 3.93 4.04 1wktA10 CYS 18 H 0.20 0.25 0.18 -0.55 8.50 8.59 1wktA10 CYS 18 HA -0.02 0.17 1.02 -0.75 4.58 5.01 1wktA10 CYS 18 HB2 -0.06 -0.02 -0.02 -0.04 2.97 2.83 1wktA10 CYS 18 HB3 -0.42 0.09 -0.14 -0.04 2.97 2.46 1wktA10 ASP 19 H -0.07 0.60 0.26 -0.55 8.40 8.65 1wktA10 ASP 19 HA 0.11 0.13 0.77 -0.75 4.63 4.88 1wktA10 ASP 19 HB2 0.09 -0.00 0.05 -0.04 2.71 2.81 1wktA10 ASP 19 HB3 0.07 0.05 0.03 -0.04 2.70 2.81 1wktA10 TRP 20 H 0.34 0.38 0.03 -0.55 7.97 8.18 1wktA10 TRP 20 HA -0.00 0.11 0.62 -0.75 4.62 4.59 1wktA10 TRP 20 HB2 -0.03 0.02 0.19 -0.04 3.23 3.37 1wktA10 TRP 20 HB3 -0.06 0.00 0.15 -0.04 3.23 3.29 1wktA10 TRP 20 HD1 -0.04 0.20 0.06 -0.04 7.22 7.40 1wktA10 TRP 20 HE1 -0.07 0.04 0.01 -0.04 10.20 10.14 1wktA10 TRP 20 HE3 -0.25 0.02 -0.05 -0.04 7.59 7.27 1wktA10 TRP 20 HZ2 -0.16 0.05 -0.11 -0.04 7.44 7.18 1wktA10 TRP 20 HZ3 -1.67 -0.02 -0.12 -0.04 7.13 5.28 1wktA10 TRP 20 HH2 -0.69 -0.03 -0.13 -0.04 7.19 6.29 1wktA10 LYS 21 H 0.12 0.43 -0.63 -0.55 8.42 7.79 1wktA10 LYS 21 HA 0.12 0.15 0.72 -0.75 4.32 4.57 1wktA10 LYS 21 HB2 0.11 -0.11 -0.11 -0.04 1.87 1.72 1wktA10 LYS 21 HB3 0.11 0.21 0.01 -0.04 1.79 2.08 1wktA10 LYS 21 HG2 0.09 0.03 0.00 -0.04 1.46 1.55 1wktA10 LYS 21 HG3 0.08 0.02 0.02 -0.04 1.46 1.54 1wktA10 LYS 21 HD2 0.08 0.04 0.12 -0.04 1.69 1.89 1wktA10 LYS 21 HD3 0.08 0.01 0.15 -0.04 1.68 1.88 1wktA10 LYS 21 HE2 0.06 0.02 0.04 -0.04 2.99 3.06 1wktA10 LYS 21 HE3 0.05 0.02 0.04 -0.04 2.99 3.06 1wktA10 GLN 22 H 0.10 0.11 0.13 -0.55 8.47 8.26 1wktA10 GLN 22 HA 0.13 0.04 0.60 -0.75 4.36 4.38 1wktA10 GLN 22 HB2 0.09 0.00 0.15 -0.04 2.15 2.35 1wktA10 GLN 22 HB3 0.09 0.03 0.06 -0.04 2.02 2.16 1wktA10 GLN 22 HG2 0.13 0.12 -0.04 -0.04 2.40 2.58 1wktA10 GLN 22 HG3 0.14 -0.04 0.06 -0.04 2.39 2.51 1wktA10 GLN 22 HE21 0.06 0.00 0.02 -0.04 6.97 7.02 1wktA10 GLN 22 HE22 0.08 -0.03 0.02 -0.04 7.69 7.73 1wktA10 ASN 23 H 0.20 -0.07 0.25 -0.55 8.53 8.36 1wktA10 ASN 23 HA 0.26 0.15 0.61 -0.75 4.76 5.02 1wktA10 ASN 23 HB2 0.17 0.01 0.05 -0.04 2.88 3.07 1wktA10 ASN 23 HB3 0.25 -0.11 0.02 -0.04 2.79 2.92 1wktA10 ASN 23 HD21 0.05 0.39 0.32 -0.04 7.03 7.75 1wktA10 ASN 23 HD22 0.02 0.16 0.24 -0.04 7.74 8.12 1wktA10 TRP 24 H 0.34 0.03 0.23 -0.55 7.97 8.02 1wktA10 TRP 24 HA 0.06 0.17 0.76 -0.75 4.62 4.85 1wktA10 TRP 24 HB2 0.06 -0.05 -0.00 -0.04 3.23 3.20 1wktA10 TRP 24 HB3 0.05 -0.00 0.11 -0.04 3.23 3.35 1wktA10 TRP 24 HD1 0.03 0.03 -0.10 -0.04 7.22 7.14 1wktA10 TRP 24 HE1 0.03 0.05 -0.02 -0.04 10.20 10.21 1wktA10 TRP 24 HE3 0.05 0.08 -0.21 -0.04 7.59 7.47 1wktA10 TRP 24 HZ2 0.02 0.06 -0.02 -0.04 7.44 7.47 1wktA10 TRP 24 HZ3 0.03 0.00 -0.66 -0.04 7.13 6.46 1wktA10 TRP 24 HH2 0.02 0.06 -0.04 -0.04 7.19 7.19 1wktA10 ASN 25 H -0.44 0.17 0.15 -0.55 8.53 7.86 1wktA10 ASN 25 HA -0.32 0.05 0.37 -0.75 4.76 4.10 1wktA10 ASN 25 HB2 -0.33 -0.03 -0.13 -0.04 2.88 2.35 1wktA10 ASN 25 HB3 -0.25 0.05 0.14 -0.04 2.79 2.69 1wktA10 ASN 25 HD21 -0.33 0.03 0.03 -0.04 7.03 6.73 1wktA10 ASN 25 HD22 -0.56 0.01 0.03 -0.04 7.74 7.18 1wktA10 THR 26 H -0.09 0.27 -0.04 -0.55 8.28 7.86 1wktA10 THR 26 HA -0.09 0.03 0.14 -0.75 4.39 3.72 1wktA10 THR 26 HB -0.03 0.05 -0.06 -0.04 4.32 4.23 1wktA10 THR 26 HG23 -0.03 -0.01 0.15 -0.04 1.22 1.30 1wktA10 CYS 27 H -0.09 0.24 0.14 -0.55 8.50 8.24 1wktA10 CYS 27 HA -0.20 0.19 0.80 -0.75 4.58 4.61 1wktA10 CYS 27 HB2 -0.21 0.02 -0.11 -0.04 2.97 2.64 1wktA10 CYS 27 HB3 -0.13 -0.01 0.04 -0.04 2.97 2.83 1wktA10 VAL 28 H -0.16 0.28 0.20 -0.55 8.24 8.01 1wktA10 VAL 28 HA -0.03 0.09 0.61 -0.75 4.13 4.05 1wktA10 VAL 28 HB -0.06 0.01 0.00 -0.04 2.12 2.03 1wktA10 VAL 28 HG13 0.07 0.02 -0.04 -0.04 0.97 0.98 1wktA10 VAL 28 HG23 -0.00 0.01 -0.24 -0.04 0.95 0.68 1wktA10 GLY 29 H 0.02 0.17 0.17 -0.55 8.43 8.24 1wktA10 GLY 29 HA2 0.05 0.17 0.98 -0.51 4.01 4.70 1wktA10 GLY 29 HA3 0.04 -0.01 0.37 -0.51 4.01 3.91 1wktA10 ILE 30 H 0.11 0.77 0.45 -0.55 8.25 9.03 1wktA10 ILE 30 HA 0.12 0.10 0.65 -0.75 4.18 4.30 1wktA10 ILE 30 HB 0.14 0.04 -0.11 -0.04 1.89 1.92 1wktA10 ILE 30 HG12 0.35 -0.04 -0.21 -0.04 1.49 1.56 1wktA10 ILE 30 HG13 0.24 0.03 -0.42 -0.04 1.21 1.03 1wktA10 ILE 30 HG23 0.11 -0.00 -0.05 -0.04 0.93 0.94 1wktA10 ILE 30 HD13 0.24 -0.03 -0.12 -0.04 0.88 0.93 1wktA10 GLY 31 H 0.12 0.22 0.20 -0.55 8.43 8.42 1wktA10 GLY 31 HA2 0.22 0.09 0.19 -0.51 4.01 4.00 1wktA10 GLY 31 HA3 0.19 0.13 0.81 -0.51 4.01 4.62 1wktA10 ALA 32 H 0.14 0.13 0.15 -0.55 8.40 8.28 1wktA10 ALA 32 HA 0.05 -0.03 0.44 -0.75 4.34 4.04 1wktA10 ALA 32 HB3 0.05 0.06 -0.01 -0.04 1.41 1.46 1wktA10 ASN 33 H 0.09 0.09 0.11 -0.55 8.53 8.27 1wktA10 ASN 33 HA 0.19 0.00 0.27 -0.75 4.76 4.47 1wktA10 ASN 33 HB2 0.11 -0.02 0.15 -0.04 2.88 3.08 1wktA10 ASN 33 HB3 0.07 -0.06 -0.07 -0.04 2.79 2.70 1wktA10 ASN 33 HD21 0.07 0.49 0.11 -0.04 7.03 7.66 1wktA10 ASN 33 HD22 0.06 -0.06 0.06 -0.04 7.74 7.75 1wktA10 VAL 34 H 0.18 -0.02 -0.72 -0.55 8.24 7.12 1wktA10 VAL 34 HA 0.19 0.24 0.78 -0.75 4.13 4.59 1wktA10 VAL 34 HB 0.13 -0.11 -0.02 -0.04 2.12 2.07 1wktA10 VAL 34 HG13 0.08 -0.00 -0.20 -0.04 0.97 0.80 1wktA10 VAL 34 HG23 0.09 0.05 -0.16 -0.04 0.95 0.89 1wktA10 HIS 35 H 0.37 0.49 0.05 -0.55 8.41 8.78 1wktA10 HIS 35 HA -0.03 0.07 0.27 -0.75 4.63 4.19 1wktA10 HIS 35 HB2 -0.15 0.14 0.27 -0.04 3.26 3.49 1wktA10 HIS 35 HB3 0.05 -0.01 0.02 -0.04 3.20 3.22 1wktA10 HIS 35 HD2 0.29 -0.02 -0.15 -0.04 6.97 7.04 1wktA10 HIS 35 HE1 0.07 -0.02 0.02 -0.04 7.75 7.77 1wktA10 TRP 36 H 0.16 0.37 0.03 -0.55 7.97 7.99 1wktA10 TRP 36 HA -0.16 0.15 0.90 -0.75 4.62 4.75 1wktA10 TRP 36 HB2 -0.14 0.11 -0.34 -0.04 3.23 2.82 1wktA10 TRP 36 HB3 -0.14 0.01 -0.39 -0.04 3.23 2.66 1wktA10 TRP 36 HD1 -0.47 0.08 -0.24 -0.04 7.22 6.55 1wktA10 TRP 36 HE1 -1.17 0.03 -0.03 -0.04 10.20 8.99 1wktA10 TRP 36 HE3 -0.12 0.02 -0.32 -0.04 7.59 7.14 1wktA10 TRP 36 HZ2 -0.06 0.03 -0.00 -0.04 7.44 7.37 1wktA10 TRP 36 HZ3 -0.07 0.02 -0.08 -0.04 7.13 6.96 1wktA10 TRP 36 HH2 -0.04 0.03 -0.00 -0.04 7.19 7.13 1wktA10 MET 37 H -0.07 0.68 0.23 -0.55 8.47 8.75 1wktA10 MET 37 HA -0.10 0.11 0.94 -0.75 4.52 4.71 1wktA10 MET 37 HB2 -0.16 -0.05 -0.01 -0.04 2.15 1.89 1wktA10 MET 37 HB3 -0.10 0.05 0.05 -0.04 2.03 1.99 1wktA10 MET 37 HG2 -0.07 -0.05 -0.26 -0.04 2.63 2.21 1wktA10 MET 37 HG3 -0.11 0.23 -0.01 -0.04 2.56 2.63 1wktA10 MET 37 HE3 -0.29 -0.00 -0.25 -0.04 2.10 1.51 1wktA10 VAL 38 H -0.10 0.75 0.23 -0.55 8.24 8.57 1wktA10 VAL 38 HA -0.00 0.18 0.87 -0.75 4.13 4.43 1wktA10 VAL 38 HB -0.10 -0.06 -0.13 -0.04 2.12 1.79 1wktA10 VAL 38 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 1wktA10 VAL 38 HG23 0.01 0.02 -0.50 -0.04 0.95 0.44 1wktA10 THR 39 H -0.02 0.75 0.33 -0.55 8.28 8.79 1wktA10 THR 39 HA -0.06 0.14 0.70 -0.75 4.39 4.42 1wktA10 THR 39 HB -0.06 -0.07 0.08 -0.04 4.32 4.23 1wktA10 THR 39 HG23 -0.05 0.05 -0.23 -0.04 1.22 0.96 1wktA10 GLY 40 H -0.48 0.49 0.31 -0.55 8.43 8.21 1wktA10 GLY 40 HA2 -0.21 0.08 0.26 -0.51 4.01 3.63 1wktA10 GLY 40 HA3 -0.16 0.10 0.76 -0.51 4.01 4.21 1wktA10 GLY 41 H -0.10 0.25 0.01 -0.55 8.43 8.05 1wktA10 GLY 41 HA2 0.12 0.05 0.35 -0.51 4.01 4.02 1wktA10 GLY 41 HA3 0.01 0.07 0.62 -0.51 4.01 4.20 1wktA10 SER 42 H -0.20 0.30 -0.57 -0.55 8.46 7.43 1wktA10 SER 42 HA -0.01 0.16 0.23 -0.75 4.49 4.12 1wktA10 SER 42 HB2 -0.08 0.16 -0.41 -0.04 3.95 3.58 1wktA10 SER 42 HB3 -0.02 -0.08 -0.11 -0.04 3.93 3.68 1wktA10 THR 43 H -0.03 0.10 -0.16 -0.55 8.28 7.64 1wktA10 THR 43 HA -0.03 0.17 0.40 -0.75 4.39 4.18 1wktA10 THR 43 HB -0.01 0.04 0.05 -0.04 4.32 4.36 1wktA10 THR 43 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.07 1wktA10 ASP 44 H -0.02 0.22 0.01 -0.55 8.40 8.06 1wktA10 ASP 44 HA -0.02 0.01 0.49 -0.75 4.63 4.35 1wktA10 ASP 44 HB2 -0.02 0.01 0.15 -0.04 2.71 2.81 1wktA10 ASP 44 HB3 -0.02 -0.04 0.12 -0.04 2.70 2.72 1wktA10 GLY 45 H -0.04 0.35 0.15 -0.55 8.43 8.34 1wktA10 GLY 45 HA2 -0.06 0.39 0.72 -0.51 4.01 4.55 1wktA10 GLY 45 HA3 -0.07 -0.05 0.18 -0.51 4.01 3.56 1wktA10 LYS 46 H -0.04 0.02 0.11 -0.55 8.42 7.95 1wktA10 LYS 46 HA -0.03 -0.05 0.40 -0.75 4.32 3.89 1wktA10 LYS 46 HB2 -0.04 0.18 0.33 -0.04 1.87 2.30 1wktA10 LYS 46 HB3 -0.02 -0.01 0.11 -0.04 1.79 1.83 1wktA10 LYS 46 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1wktA10 LYS 46 HG3 -0.03 0.04 -0.50 -0.04 1.46 0.93 1wktA10 LYS 46 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 1wktA10 LYS 46 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 1wktA10 LYS 46 HE2 -0.02 0.05 -0.08 -0.04 2.99 2.90 1wktA10 LYS 46 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1wktA10 GLN 47 H -0.03 0.09 0.11 -0.55 8.47 8.10 1wktA10 GLN 47 HA -0.04 0.02 0.62 -0.75 4.36 4.21 1wktA10 GLN 47 HB2 -0.03 0.08 -0.34 -0.04 2.15 1.82 1wktA10 GLN 47 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.98 1wktA10 GLN 47 HG2 -0.02 -0.03 0.05 -0.04 2.40 2.35 1wktA10 GLN 47 HG3 -0.02 -0.00 -0.21 -0.04 2.39 2.12 1wktA10 GLN 47 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1wktA10 GLN 47 HE22 -0.02 0.04 -0.05 -0.04 7.69 7.61 1wktA10 GLY 48 H -0.03 0.57 0.29 -0.55 8.43 8.72 1wktA10 GLY 48 HA2 -0.01 0.01 0.69 -0.51 4.01 4.19 1wktA10 GLY 48 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 1wktA10 CYS 49 H 0.05 -0.02 0.26 -0.55 8.50 8.24 1wktA10 CYS 49 HA 0.01 0.32 0.95 -0.75 4.58 5.10 1wktA10 CYS 49 HB2 0.04 -0.11 0.01 -0.04 2.97 2.86 1wktA10 CYS 49 HB3 0.00 0.07 -0.05 -0.04 2.97 2.95 1wktA10 ALA 50 H 0.01 0.86 0.33 -0.55 8.40 9.05 1wktA10 ALA 50 HA 0.12 0.02 1.03 -0.75 4.34 4.75 1wktA10 ALA 50 HB3 0.17 0.02 -0.25 -0.04 1.41 1.31 1wktA10 THR 51 H 0.04 0.56 0.28 -0.55 8.28 8.61 1wktA10 THR 51 HA -0.28 0.09 0.84 -0.75 4.39 4.29 1wktA10 THR 51 HB -0.48 0.04 0.14 -0.04 4.32 3.98 1wktA10 THR 51 HG23 -1.24 0.01 -0.16 -0.04 1.22 -0.21 1wktA10 ILE 52 H -0.25 0.67 0.36 -0.55 8.25 8.49 1wktA10 ILE 52 HA 0.16 0.14 1.00 -0.75 4.18 4.73 1wktA10 ILE 52 HB -0.13 0.00 0.12 -0.04 1.89 1.85 1wktA10 ILE 52 HG12 0.08 -0.04 -0.14 -0.04 1.49 1.35 1wktA10 ILE 52 HG13 -0.07 0.09 0.09 -0.04 1.21 1.28 1wktA10 ILE 52 HG23 0.02 0.00 0.03 -0.04 0.93 0.95 1wktA10 ILE 52 HD13 -0.09 -0.01 -0.05 -0.04 0.88 0.68 1wktA10 TRP 53 H 0.30 0.77 0.30 -0.55 7.97 8.80 1wktA10 TRP 53 HA 0.10 0.26 0.95 -0.75 4.62 5.17 1wktA10 TRP 53 HB2 0.01 -0.10 -0.05 -0.04 3.23 3.04 1wktA10 TRP 53 HB3 0.02 0.08 -0.10 -0.04 3.23 3.19 1wktA10 TRP 53 HD1 0.01 0.10 -0.77 -0.04 7.22 6.52 1wktA10 TRP 53 HE1 -0.00 0.01 -0.26 -0.04 10.20 9.91 1wktA10 TRP 53 HE3 -0.03 -0.08 -0.32 -0.04 7.59 7.12 1wktA10 TRP 53 HZ2 -0.02 -0.01 -0.10 -0.04 7.44 7.27 1wktA10 TRP 53 HZ3 -0.06 0.00 -0.06 -0.04 7.13 6.98 1wktA10 TRP 53 HH2 -0.04 -0.03 -0.05 -0.04 7.19 7.03 1wktA10 GLU 54 H 0.30 0.76 0.29 -0.55 8.60 9.39 1wktA10 GLU 54 HA 0.18 0.13 0.67 -0.75 4.29 4.51 1wktA10 GLU 54 HB2 0.16 0.01 0.08 -0.04 2.09 2.30 1wktA10 GLU 54 HB3 0.08 -0.19 0.23 -0.04 1.99 2.07 1wktA10 GLU 54 HG2 0.10 -0.04 -0.06 -0.04 2.34 2.30 1wktA10 GLU 54 HG3 0.21 0.24 0.08 -0.04 2.34 2.83 1wktA10 GLY 55 H 0.21 0.24 0.12 -0.55 8.43 8.46 1wktA10 GLY 55 HA2 0.07 0.01 0.18 -0.51 4.01 3.76 1wktA10 GLY 55 HA3 0.06 0.07 0.03 -0.51 4.01 3.67 1wktA10 SER 56 H 0.05 0.13 0.07 -0.55 8.46 8.16 1wktA10 SER 56 HA 0.05 0.09 0.60 -0.75 4.49 4.48 1wktA10 SER 56 HB2 0.02 -0.01 0.16 -0.04 3.95 4.08 1wktA10 SER 56 HB3 0.03 0.04 0.05 -0.04 3.93 4.01 1wktA10 GLY 57 H -0.01 0.19 0.08 -0.55 8.43 8.15 1wktA10 GLY 57 HA2 -0.09 0.00 0.14 -0.51 4.01 3.55 1wktA10 GLY 57 HA3 -0.08 0.16 0.46 -0.51 4.01 4.04 1wktA10 CYS 58 H -0.11 0.12 -0.03 -0.55 8.50 7.94 1wktA10 CYS 58 HA -0.45 0.01 0.17 -0.75 4.58 3.56 1wktA10 CYS 58 HB2 -1.61 0.03 0.03 -0.04 2.97 1.37 1wktA10 CYS 58 HB3 -0.44 -0.05 -0.02 -0.04 2.97 2.41 1wktA10 VAL 59 H -0.17 0.06 -0.43 -0.55 8.24 7.15 1wktA10 VAL 59 HA -0.22 0.20 0.66 -0.75 4.13 4.02 1wktA10 VAL 59 HB -0.05 -0.09 0.06 -0.04 2.12 2.00 1wktA10 VAL 59 HG13 -0.15 0.07 -0.12 -0.04 0.97 0.73 1wktA10 VAL 59 HG23 -0.05 -0.01 -0.31 -0.04 0.95 0.54 1wktA10 GLY 60 H 0.06 0.17 0.10 -0.55 8.43 8.21 1wktA10 GLY 60 HA2 0.06 0.07 0.30 -0.51 4.01 3.93 1wktA10 GLY 60 HA3 0.10 -0.03 0.46 -0.51 4.01 4.03 1wktA10 ARG 61 H 0.06 0.05 0.26 -0.55 8.46 8.28 1wktA10 ARG 61 HA -0.02 0.10 0.50 -0.75 4.34 4.17 1wktA10 ARG 61 HB2 -0.17 0.01 0.13 -0.04 1.90 1.83 1wktA10 ARG 61 HB3 -0.24 -0.06 0.16 -0.04 1.80 1.61 1wktA10 ARG 61 HG2 -0.58 0.11 -0.05 -0.04 1.67 1.11 1wktA10 ARG 61 HG3 -0.31 0.02 0.07 -0.04 1.67 1.41 1wktA10 ARG 61 HD2 -0.49 -0.01 0.01 -0.04 3.22 2.69 1wktA10 ARG 61 HD3 -1.52 -0.02 -0.05 -0.04 3.22 1.59 1wktA10 SER 62 H -0.04 0.19 0.23 -0.55 8.46 8.29 1wktA10 SER 62 HA -0.16 0.24 1.04 -0.75 4.49 4.85 1wktA10 SER 62 HB2 -0.83 -0.03 0.02 -0.04 3.95 3.07 1wktA10 SER 62 HB3 -1.09 0.06 -0.24 -0.04 3.93 2.63 1wktA10 THR 63 H -0.31 0.68 0.24 -0.55 8.28 8.35 1wktA10 THR 63 HA -0.07 0.05 0.56 -0.75 4.39 4.17 1wktA10 THR 63 HB 0.06 0.12 0.00 -0.04 4.32 4.46 1wktA10 THR 63 HG23 -0.35 -0.03 -0.16 -0.04 1.22 0.65 1wktA10 THR 64 H -0.12 0.16 0.12 -0.55 8.28 7.89 1wktA10 THR 64 HA -0.14 0.16 0.82 -0.75 4.39 4.48 1wktA10 THR 64 HB -0.10 -0.01 0.07 -0.04 4.32 4.23 1wktA10 THR 64 HG23 -0.06 0.00 0.05 -0.04 1.22 1.17 1wktA10 MET 65 H -0.08 0.74 0.44 -0.55 8.47 9.03 1wktA10 MET 65 HA -0.08 0.15 0.81 -0.75 4.52 4.64 1wktA10 MET 65 HB2 -0.11 -0.01 0.04 -0.04 2.15 2.02 1wktA10 MET 65 HB3 -0.08 -0.03 0.04 -0.04 2.03 1.92 1wktA10 MET 65 HG2 -0.08 0.10 0.03 -0.04 2.63 2.63 1wktA10 MET 65 HG3 -0.11 -0.00 0.04 -0.04 2.56 2.45 1wktA10 MET 65 HE3 -0.09 0.02 -0.25 -0.04 2.10 1.74 1wktA10 CYS 66 H -0.05 0.24 0.13 -0.55 8.50 8.27 1wktA10 CYS 66 HA -0.02 0.10 0.96 -0.75 4.58 4.87 1wktA10 CYS 66 HB2 -0.03 0.02 0.03 -0.04 2.97 2.95 1wktA10 CYS 66 HB3 -0.02 0.03 -0.07 -0.04 2.97 2.87 1wktA10 CYS 67 H -0.03 0.74 0.24 -0.55 8.50 8.91 1wktA10 CYS 67 HA -0.04 0.18 0.68 -0.75 4.58 4.64 1wktA10 CYS 67 HB2 -0.05 0.01 -0.40 -0.04 2.97 2.49 1wktA10 CYS 67 HB3 -0.04 -0.07 -0.05 -0.04 2.97 2.77 1wktA10 PRO 68 HA -0.03 -0.07 0.52 -0.51 4.44 4.35 1wktA10 PRO 68 HB2 -0.03 0.15 -0.32 -0.04 2.28 2.05 1wktA10 PRO 68 HB3 -0.03 -0.02 0.00 -0.04 2.02 1.93 1wktA10 PRO 68 HG2 -0.02 0.08 -0.08 -0.04 2.03 1.97 1wktA10 PRO 68 HG3 -0.02 0.05 -0.03 -0.04 2.03 1.99 1wktA10 PRO 68 HD2 -0.03 0.16 0.12 -0.04 3.68 3.89 1wktA10 PRO 68 HD3 -0.03 0.11 -0.03 -0.04 3.65 3.66 1wktA10 ALA 69 H -0.05 0.06 -0.07 -0.55 8.40 7.79 1wktA10 ALA 69 HA -0.10 0.00 0.19 -0.75 4.34 3.68 1wktA10 ALA 69 HB3 -0.09 0.03 -0.04 -0.04 1.41 1.27 1wktA10 ASN 70 H -0.08 0.51 0.25 -0.55 8.53 8.67 1wktA10 ASN 70 HA -0.04 -0.11 0.43 -0.75 4.76 4.28 1wktA10 ASN 70 HB2 -0.03 0.10 0.39 -0.04 2.88 3.30 1wktA10 ASN 70 HB3 -0.02 -0.05 0.25 -0.04 2.79 2.93 1wktA10 ASN 70 HD21 -0.05 0.36 -0.08 -0.04 7.03 7.23 1wktA10 ASN 70 HD22 -0.05 0.52 0.03 -0.04 7.74 8.20 1wktA10 THR 71 H -0.03 0.58 0.44 -0.55 8.28 8.72 1wktA10 THR 71 HA 0.01 0.05 0.41 -0.75 4.39 4.10 1wktA10 THR 71 HB -0.01 0.03 -0.19 -0.04 4.32 4.11 1wktA10 THR 71 HG23 -0.01 0.03 -0.24 -0.04 1.22 0.96 1wktA10 CYS 72 H 0.04 0.19 0.20 -0.55 8.50 8.39 1wktA10 CYS 72 HA 0.07 0.13 0.87 -0.75 4.58 4.90 1wktA10 CYS 72 HB2 0.05 0.08 0.13 -0.04 2.97 3.19 1wktA10 CYS 72 HB3 0.08 -0.02 0.19 -0.04 2.97 3.18 1wktA10 CYS 73 H 0.11 0.78 0.18 -0.55 8.50 9.02 1wktA10 CYS 73 HA -0.03 0.11 0.74 -0.75 4.58 4.64 1wktA10 CYS 73 HB2 -0.04 0.02 -0.03 -0.04 2.97 2.87 1wktA10 CYS 73 HB3 -0.10 0.01 -0.10 -0.04 2.97 2.74 1wktA10 ASN 74 H -0.23 0.15 0.05 -0.55 8.53 7.95 1wktA10 ASN 74 HA -1.76 0.09 0.66 -0.75 4.76 3.00 1wktA10 ASN 74 HB2 -1.51 -0.05 0.10 -0.04 2.88 1.38 1wktA10 ASN 74 HB3 -0.52 -0.02 0.10 -0.04 2.79 2.31 1wktA10 ASN 74 HD21 -0.32 -0.11 -0.58 -0.04 7.03 5.98 1wktA10 ASN 74 HD22 -0.20 0.12 -0.38 -0.04 7.74 7.24 1wktA10 ILE 75 H -0.61 0.61 0.31 -0.55 8.25 8.01 1wktA10 ILE 75 HA -0.23 0.02 0.68 -0.75 4.18 3.91 1wktA10 ILE 75 HB -0.18 -0.02 -0.11 -0.04 1.89 1.54 1wktA10 ILE 75 HG12 -0.14 -0.02 -0.14 -0.04 1.49 1.15 1wktA10 ILE 75 HG13 -0.16 -0.01 -0.05 -0.04 1.21 0.95 1wktA10 ILE 75 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.63 1wktA10 ILE 75 HD13 -0.17 -0.02 -0.20 -0.04 0.88 0.44 1wktA10 ASN 76 H -0.19 0.15 -0.13 -0.55 8.53 7.81 1wktA10 ASN 76 HA -0.13 -0.04 0.23 -0.75 4.76 4.07 1wktA10 ASN 76 HB2 -0.12 -0.03 -0.00 -0.04 2.88 2.68 1wktA10 ASN 76 HB3 -0.09 0.04 0.06 -0.04 2.79 2.76 1wktA10 ASN 76 HD21 -0.04 -0.06 0.00 -0.04 7.03 6.90 1wktA10 ASN 76 HD22 -0.10 -0.06 0.05 -0.04 7.74 7.60 1wktA10 THR 77 H -0.24 0.15 0.10 -0.55 8.28 7.73 1wktA10 THR 77 HA -0.21 0.18 0.75 -0.75 4.39 4.35 1wktA10 THR 77 HB -0.68 -0.09 0.12 -0.04 4.32 3.64 1wktA10 THR 77 HG23 -0.28 0.00 -0.03 -0.04 1.22 0.87 1wktA10 GLY 78 H -0.23 0.12 0.10 -0.55 8.43 7.88 1wktA10 GLY 78 HA2 -0.01 0.11 0.37 -0.51 4.01 3.97 1wktA10 GLY 78 HA3 0.06 0.00 0.31 -0.51 4.01 3.88 1wktA10 PHE 79 H -0.42 0.15 -0.56 -0.55 8.34 6.95 1wktA10 PHE 79 HA 0.03 0.10 0.40 -0.75 4.62 4.40 1wktA10 PHE 79 HB2 0.02 0.07 0.04 -0.04 3.15 3.23 1wktA10 PHE 79 HB3 0.01 0.07 0.02 -0.04 3.06 3.12 1wktA10 PHE 79 HD2 -0.03 0.12 -0.31 -0.04 7.28 7.02 1wktA10 PHE 79 HE2 -0.05 0.01 -0.22 -0.04 7.38 7.08 1wktA10 PHE 79 HZ -0.08 0.20 -0.37 -0.04 7.32 7.02 1wktA10 TYR 80 H 0.28 0.12 0.10 -0.55 8.29 8.24 1wktA10 TYR 80 HA -0.01 0.08 0.54 -0.75 4.56 4.42 1wktA10 TYR 80 HB2 0.03 0.01 0.10 -0.04 3.06 3.16 1wktA10 TYR 80 HB3 0.07 -0.02 0.10 -0.04 2.98 3.10 1wktA10 TYR 80 HD2 0.02 -0.03 -0.05 -0.04 7.15 7.05 1wktA10 TYR 80 HE2 0.03 -0.03 -0.02 -0.04 6.85 6.79 1wktA10 ILE 81 H -0.91 0.15 0.18 -0.55 8.25 7.13 1wktA10 ILE 81 HA -0.14 0.15 0.68 -0.75 4.18 4.12 1wktA10 ILE 81 HB -0.12 0.07 -0.05 -0.04 1.89 1.75 1wktA10 ILE 81 HG12 -0.36 0.03 0.12 -0.04 1.49 1.23 1wktA10 ILE 81 HG13 -0.18 -0.00 -0.06 -0.04 1.21 0.93 1wktA10 ILE 81 HG23 -0.24 0.01 -0.29 -0.04 0.93 0.36 1wktA10 ILE 81 HD13 -0.25 0.03 0.03 -0.04 0.88 0.64 1wktA10 ARG 82 H 0.00 0.57 0.44 -0.55 8.46 8.91 1wktA10 ARG 82 HA 0.02 0.17 0.93 -0.75 4.34 4.70 1wktA10 ARG 82 HB2 0.13 0.01 -0.15 -0.04 1.90 1.85 1wktA10 ARG 82 HB3 0.10 0.06 -0.19 -0.04 1.80 1.73 1wktA10 ARG 82 HG2 0.13 -0.08 0.28 -0.04 1.67 1.95 1wktA10 ARG 82 HG3 0.26 0.05 0.18 -0.04 1.67 2.12 1wktA10 ARG 82 HD2 0.20 -0.01 0.01 -0.04 3.22 3.38 1wktA10 ARG 82 HD3 0.11 -0.12 0.03 -0.04 3.22 3.20 1wktA10 SER 83 H 0.15 0.47 0.37 -0.55 8.46 8.91 1wktA10 SER 83 HA 0.12 0.26 0.91 -0.75 4.49 5.03 1wktA10 SER 83 HB2 0.13 -0.03 0.12 -0.04 3.95 4.13 1wktA10 SER 83 HB3 -0.03 0.17 0.30 -0.04 3.93 4.34 1wktA10 TYR 84 H -0.17 0.44 0.34 -0.55 8.29 8.34 1wktA10 TYR 84 HA 0.43 0.17 0.58 -0.75 4.56 4.98 1wktA10 TYR 84 HB2 0.09 -0.00 -0.01 -0.04 3.06 3.10 1wktA10 TYR 84 HB3 0.08 0.03 -0.12 -0.04 2.98 2.93 1wktA10 TYR 84 HD2 0.08 -0.06 -0.32 -0.04 7.15 6.81 1wktA10 TYR 84 HE2 0.07 0.03 -0.11 -0.04 6.85 6.81 1wktA10 ARG 85 H 0.26 0.55 0.23 -0.55 8.46 8.95 1wktA10 ARG 85 HA -0.21 0.18 0.22 -0.75 4.34 3.78 1wktA10 ARG 85 HB2 -0.01 0.06 -0.04 -0.04 1.90 1.86 1wktA10 ARG 85 HB3 0.13 -0.06 0.03 -0.04 1.80 1.85 1wktA10 ARG 85 HG2 -0.04 -0.17 -0.10 -0.04 1.67 1.32 1wktA10 ARG 85 HG3 0.10 -0.04 0.02 -0.04 1.67 1.71 1wktA10 ARG 85 HD2 -0.29 0.05 -0.03 -0.04 3.22 2.91 1wktA10 ARG 85 HD3 -0.21 0.04 -0.09 -0.04 3.22 2.91 1wktA10 ARG 86 H 0.30 0.63 0.31 -0.55 8.46 9.15 1wktA10 ARG 86 HA 0.22 0.10 0.89 -0.75 4.34 4.80 1wktA10 ARG 86 HB2 0.21 -0.26 0.13 -0.04 1.90 1.94 1wktA10 ARG 86 HB3 0.20 0.09 0.03 -0.04 1.80 2.09 1wktA10 ARG 86 HG2 0.31 0.31 -0.16 -0.04 1.67 2.08 1wktA10 ARG 86 HG3 0.56 -0.12 0.03 -0.04 1.67 2.09 1wktA10 ARG 86 HD2 0.06 0.05 -0.04 -0.04 3.22 3.25 1wktA10 ARG 86 HD3 0.08 0.08 -0.09 -0.04 3.22 3.25 1wktA10 VAL 87 H 0.20 0.63 0.45 -0.55 8.24 8.97 1wktA10 VAL 87 HA 0.18 0.20 0.79 -0.75 4.13 4.55 1wktA10 VAL 87 HB 0.09 0.04 0.08 -0.04 2.12 2.29 1wktA10 VAL 87 HG13 0.08 0.02 -0.01 -0.04 0.97 1.02 1wktA10 VAL 87 HG23 0.06 -0.01 -0.20 -0.04 0.95 0.77 1wktA10 GLU 88 H 0.25 0.13 0.08 -0.55 8.60 8.51 1wktA10 GLU 88 HA 0.43 0.21 0.17 -0.75 4.29 4.34 1wktA10 GLU 88 HB2 0.10 0.06 0.11 -0.04 2.09 2.32 1wktA10 GLU 88 HB3 0.12 0.01 -0.01 -0.04 1.99 2.06 1wktA10 GLU 88 HG2 0.04 -0.06 0.07 -0.04 2.34 2.36 1wktA10 GLU 88 HG3 0.02 -0.05 0.14 -0.04 2.34 2.41