============================================================================= 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 9.760 1.098 -6.631 -99.200 -91.000 TRP 20 1.040 11.670 4.299 -1.205 -99.200 -91.000 TRP6 20 1.020 12.120 3.382 -3.369 -99.200 -91.000 TRP 24 1.040 6.738 -9.219 0.551 -99.200 -91.000 TRP6 24 1.020 4.833 -10.601 0.095 -99.200 -91.000 HIS 35 0.900 -3.743 11.586 -0.893 -99.200 -91.000 TRP 36 1.040 -1.293 10.630 -4.024 -99.200 -91.000 TRP6 36 1.020 -2.280 10.766 -6.202 -99.200 -91.000 TRP 53 1.040 -5.815 -4.616 8.846 -99.200 -91.000 TRP6 53 1.020 -4.423 -6.077 7.560 -99.200 -91.000 PHE 79 1.000 -9.928 1.342 5.584 -99.200 -91.000 TYR 80 0.840 -5.336 8.731 8.557 -99.200 -91.000 TYR 84 0.840 2.179 -0.597 4.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wktA15 GLY 1 HA2 0.00 0.01 0.22 -0.51 4.01 3.73 1wktA15 GLY 1 HA3 0.02 0.03 0.12 -0.51 4.01 3.67 1wktA15 ASP 2 H -0.02 0.22 -0.01 -0.55 8.40 8.05 1wktA15 ASP 2 HA 0.03 0.20 0.80 -0.75 4.63 4.90 1wktA15 ASP 2 HB2 0.24 -0.03 0.12 -0.04 2.71 3.00 1wktA15 ASP 2 HB3 0.37 0.04 0.01 -0.04 2.70 3.08 1wktA15 GLY 3 H -0.09 0.25 -0.01 -0.55 8.43 8.03 1wktA15 GLY 3 HA2 -0.37 -0.11 0.88 -0.51 4.01 3.90 1wktA15 GLY 3 HA3 -0.12 0.06 0.34 -0.51 4.01 3.77 1wktA15 TYR 4 H -0.27 0.31 0.11 -0.55 8.29 7.89 1wktA15 TYR 4 HA 0.02 0.06 0.36 -0.75 4.56 4.24 1wktA15 TYR 4 HB2 -0.04 -0.08 0.01 -0.04 3.06 2.91 1wktA15 TYR 4 HB3 0.08 0.17 -0.04 -0.04 2.98 3.15 1wktA15 TYR 4 HD2 0.02 -0.01 -0.27 -0.04 7.15 6.85 1wktA15 TYR 4 HE2 0.07 0.03 -0.05 -0.04 6.85 6.86 1wktA15 LEU 5 H 0.09 0.26 -0.01 -0.55 8.37 8.16 1wktA15 LEU 5 HA -0.02 0.15 0.68 -0.75 4.35 4.40 1wktA15 LEU 5 HB2 -0.06 -0.03 -0.20 -0.04 1.64 1.31 1wktA15 LEU 5 HB3 -0.17 -0.04 0.10 -0.04 1.64 1.50 1wktA15 LEU 5 HG -0.10 0.11 0.03 -0.04 1.64 1.63 1wktA15 LEU 5 HD13 -0.16 -0.03 -0.12 -0.04 0.93 0.57 1wktA15 LEU 5 HD23 -0.25 0.03 -0.25 -0.04 0.89 0.37 1wktA15 ILE 6 H -0.14 0.49 0.16 -0.55 8.25 8.21 1wktA15 ILE 6 HA -0.29 0.19 0.62 -0.75 4.18 3.94 1wktA15 ILE 6 HB -0.61 -0.06 -0.08 -0.04 1.89 1.10 1wktA15 ILE 6 HG12 -0.59 -0.01 -0.02 -0.04 1.49 0.82 1wktA15 ILE 6 HG13 -0.50 0.00 -0.17 -0.04 1.21 0.51 1wktA15 ILE 6 HG23 -0.74 0.02 -0.16 -0.04 0.93 0.00 1wktA15 ILE 6 HD13 -2.24 -0.00 -0.14 -0.04 0.88 -1.54 1wktA15 MET 7 H -0.16 0.23 0.23 -0.55 8.47 8.22 1wktA15 MET 7 HA -0.06 0.22 0.82 -0.75 4.52 4.74 1wktA15 MET 7 HB2 0.01 0.06 -0.18 -0.04 2.15 2.00 1wktA15 MET 7 HB3 -0.08 -0.02 -0.13 -0.04 2.03 1.76 1wktA15 MET 7 HG2 0.05 -0.05 -0.07 -0.04 2.63 2.53 1wktA15 MET 7 HG3 0.10 0.01 -0.15 -0.04 2.56 2.48 1wktA15 MET 7 HE3 0.01 -0.01 -0.19 -0.04 2.10 1.88 1wktA15 CYS 8 H 0.07 0.76 0.30 -0.55 8.50 9.07 1wktA15 CYS 8 HA 0.04 0.18 0.97 -0.75 4.58 5.01 1wktA15 CYS 8 HB2 0.05 0.19 -0.02 -0.04 2.97 3.14 1wktA15 CYS 8 HB3 0.02 -0.21 0.03 -0.04 2.97 2.77 1wktA15 LYS 9 H 0.07 0.52 0.19 -0.55 8.42 8.65 1wktA15 LYS 9 HA 0.26 0.01 0.91 -0.75 4.32 4.74 1wktA15 LYS 9 HB2 0.14 0.02 0.07 -0.04 1.87 2.06 1wktA15 LYS 9 HB3 0.12 0.07 -0.10 -0.04 1.79 1.84 1wktA15 LYS 9 HG2 0.06 0.05 0.10 -0.04 1.46 1.63 1wktA15 LYS 9 HG3 0.04 0.01 0.12 -0.04 1.46 1.60 1wktA15 LYS 9 HD2 0.00 0.08 0.09 -0.04 1.69 1.81 1wktA15 LYS 9 HD3 0.00 -0.07 -0.37 -0.04 1.68 1.20 1wktA15 LYS 9 HE2 0.07 -0.03 0.01 -0.04 2.99 3.00 1wktA15 LYS 9 HE3 0.03 0.03 0.04 -0.04 2.99 3.05 1wktA15 ASN 10 H -0.03 0.12 -0.03 -0.55 8.53 8.04 1wktA15 ASN 10 HA -1.07 0.21 0.36 -0.75 4.76 3.51 1wktA15 ASN 10 HB2 -0.50 -0.02 0.18 -0.04 2.88 2.49 1wktA15 ASN 10 HB3 -0.21 0.15 -0.11 -0.04 2.79 2.58 1wktA15 ASN 10 HD21 -0.15 0.06 -0.02 -0.04 7.03 6.89 1wktA15 ASN 10 HD22 -0.10 0.02 -0.11 -0.04 7.74 7.51 1wktA15 CYS 11 H -0.73 0.20 0.06 -0.55 8.50 7.48 1wktA15 CYS 11 HA -0.13 0.13 0.21 -0.75 4.58 4.04 1wktA15 CYS 11 HB2 -0.93 0.02 0.01 -0.04 2.97 2.03 1wktA15 CYS 11 HB3 -0.37 0.01 0.01 -0.04 2.97 2.58 1wktA15 ASP 12 H -0.17 0.06 -0.65 -0.55 8.40 7.10 1wktA15 ASP 12 HA -0.03 0.28 0.75 -0.75 4.63 4.87 1wktA15 ASP 12 HB2 -0.08 0.09 -0.11 -0.04 2.71 2.56 1wktA15 ASP 12 HB3 -0.07 0.00 -0.04 -0.04 2.70 2.55 1wktA15 PRO 13 HA 0.06 0.08 0.37 -0.51 4.44 4.44 1wktA15 PRO 13 HB2 0.29 0.05 -0.10 -0.04 2.28 2.48 1wktA15 PRO 13 HB3 0.07 0.06 0.00 -0.04 2.02 2.12 1wktA15 PRO 13 HG2 0.14 -0.00 0.06 -0.04 2.03 2.19 1wktA15 PRO 13 HG3 0.16 0.13 0.02 -0.04 2.03 2.30 1wktA15 PRO 13 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 1wktA15 PRO 13 HD3 0.04 0.30 0.10 -0.04 3.65 4.05 1wktA15 ASN 14 H 0.07 0.10 -0.22 -0.55 8.53 7.94 1wktA15 ASN 14 HA 0.10 0.11 0.20 -0.75 4.76 4.42 1wktA15 ASN 14 HB2 0.07 0.02 0.06 -0.04 2.88 3.00 1wktA15 ASN 14 HB3 0.04 -0.02 0.00 -0.04 2.79 2.77 1wktA15 ASN 14 HD21 0.06 -0.01 -0.00 -0.04 7.03 7.04 1wktA15 ASN 14 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 1wktA15 THR 15 H 0.03 -0.06 -0.30 -0.55 8.28 7.40 1wktA15 THR 15 HA 0.03 0.22 0.57 -0.75 4.39 4.46 1wktA15 THR 15 HB 0.01 0.06 -0.17 -0.04 4.32 4.17 1wktA15 THR 15 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.05 1wktA15 GLY 16 H 0.03 0.13 -0.26 -0.55 8.43 7.78 1wktA15 GLY 16 HA2 -0.02 0.07 0.70 -0.51 4.01 4.26 1wktA15 GLY 16 HA3 -0.01 0.06 0.33 -0.51 4.01 3.88 1wktA15 SER 17 H 0.08 0.14 -0.05 -0.55 8.46 8.09 1wktA15 SER 17 HA 0.15 0.02 0.40 -0.75 4.49 4.30 1wktA15 SER 17 HB2 0.06 0.03 -0.05 -0.04 3.95 3.96 1wktA15 SER 17 HB3 0.07 0.06 0.32 -0.04 3.93 4.33 1wktA15 CYS 18 H 0.25 0.21 0.19 -0.55 8.50 8.61 1wktA15 CYS 18 HA 0.00 0.20 0.94 -0.75 4.58 4.98 1wktA15 CYS 18 HB2 -0.22 -0.01 -0.05 -0.04 2.97 2.65 1wktA15 CYS 18 HB3 -0.55 -0.06 -0.19 -0.04 2.97 2.13 1wktA15 ASP 19 H -0.06 0.66 0.32 -0.55 8.40 8.77 1wktA15 ASP 19 HA 0.12 0.15 0.79 -0.75 4.63 4.94 1wktA15 ASP 19 HB2 0.12 -0.04 0.06 -0.04 2.71 2.81 1wktA15 ASP 19 HB3 0.10 0.09 0.09 -0.04 2.70 2.93 1wktA15 TRP 20 H 0.37 0.34 -0.01 -0.55 7.97 8.12 1wktA15 TRP 20 HA -0.07 0.10 0.49 -0.75 4.62 4.38 1wktA15 TRP 20 HB2 -0.03 0.03 0.14 -0.04 3.23 3.32 1wktA15 TRP 20 HB3 -0.06 0.02 0.15 -0.04 3.23 3.30 1wktA15 TRP 20 HD1 -0.05 0.19 -0.01 -0.04 7.22 7.32 1wktA15 TRP 20 HE1 -0.07 -0.01 0.00 -0.04 10.20 10.08 1wktA15 TRP 20 HE3 -0.22 0.01 -0.04 -0.04 7.59 7.30 1wktA15 TRP 20 HZ2 -0.11 0.00 -0.09 -0.04 7.44 7.21 1wktA15 TRP 20 HZ3 -0.29 0.01 -0.07 -0.04 7.13 6.74 1wktA15 TRP 20 HH2 -0.07 0.01 -0.07 -0.04 7.19 7.02 1wktA15 LYS 21 H 0.11 0.45 -0.62 -0.55 8.42 7.80 1wktA15 LYS 21 HA 0.12 0.10 0.54 -0.75 4.32 4.33 1wktA15 LYS 21 HB2 0.14 -0.03 -0.04 -0.04 1.87 1.90 1wktA15 LYS 21 HB3 0.13 0.22 -0.06 -0.04 1.79 2.04 1wktA15 LYS 21 HG2 0.10 -0.02 -0.06 -0.04 1.46 1.44 1wktA15 LYS 21 HG3 0.08 0.01 -0.01 -0.04 1.46 1.50 1wktA15 LYS 21 HD2 0.07 0.06 0.07 -0.04 1.69 1.85 1wktA15 LYS 21 HD3 0.08 -0.07 0.13 -0.04 1.68 1.78 1wktA15 LYS 21 HE2 0.06 0.01 0.01 -0.04 2.99 3.03 1wktA15 LYS 21 HE3 0.04 0.00 0.03 -0.04 2.99 3.02 1wktA15 GLN 22 H 0.10 0.14 0.16 -0.55 8.47 8.32 1wktA15 GLN 22 HA 0.14 0.08 0.78 -0.75 4.36 4.61 1wktA15 GLN 22 HB2 0.10 0.04 0.13 -0.04 2.15 2.38 1wktA15 GLN 22 HB3 0.10 0.01 0.02 -0.04 2.02 2.10 1wktA15 GLN 22 HG2 0.17 0.01 -0.11 -0.04 2.40 2.43 1wktA15 GLN 22 HG3 0.16 -0.02 0.08 -0.04 2.39 2.57 1wktA15 GLN 22 HE21 0.07 0.02 -0.01 -0.04 6.97 7.01 1wktA15 GLN 22 HE22 0.09 -0.02 0.01 -0.04 7.69 7.73 1wktA15 ASN 23 H 0.16 -0.01 0.16 -0.55 8.53 8.29 1wktA15 ASN 23 HA 0.21 0.19 0.66 -0.75 4.76 5.07 1wktA15 ASN 23 HB2 -0.13 -0.06 0.06 -0.04 2.88 2.71 1wktA15 ASN 23 HB3 -0.04 -0.07 -0.09 -0.04 2.79 2.55 1wktA15 ASN 23 HD21 -0.22 -0.03 0.02 -0.04 7.03 6.76 1wktA15 ASN 23 HD22 -0.13 0.07 0.07 -0.04 7.74 7.71 1wktA15 TRP 24 H 0.21 0.00 0.19 -0.55 7.97 7.83 1wktA15 TRP 24 HA 0.07 -0.08 0.48 -0.75 4.62 4.33 1wktA15 TRP 24 HB2 0.05 -0.02 0.20 -0.04 3.23 3.42 1wktA15 TRP 24 HB3 0.04 0.12 0.03 -0.04 3.23 3.38 1wktA15 TRP 24 HD1 0.04 0.04 0.08 -0.04 7.22 7.34 1wktA15 TRP 24 HE1 0.03 0.03 0.01 -0.04 10.20 10.22 1wktA15 TRP 24 HE3 0.04 0.06 0.00 -0.04 7.59 7.66 1wktA15 TRP 24 HZ2 0.02 -0.09 -0.05 -0.04 7.44 7.28 1wktA15 TRP 24 HZ3 0.04 0.14 -0.14 -0.04 7.13 7.13 1wktA15 TRP 24 HH2 0.02 0.17 -0.26 -0.04 7.19 7.08 1wktA15 ASN 25 H 0.28 0.05 0.32 -0.55 8.53 8.63 1wktA15 ASN 25 HA 0.15 0.04 0.38 -0.75 4.76 4.58 1wktA15 ASN 25 HB2 0.17 0.10 -0.15 -0.04 2.88 2.96 1wktA15 ASN 25 HB3 0.11 0.03 0.19 -0.04 2.79 3.07 1wktA15 ASN 25 HD21 0.22 0.01 -0.19 -0.04 7.03 7.03 1wktA15 ASN 25 HD22 0.24 0.01 -0.04 -0.04 7.74 7.90 1wktA15 THR 26 H 0.11 0.37 -0.28 -0.55 8.28 7.93 1wktA15 THR 26 HA 0.03 0.16 0.64 -0.75 4.39 4.47 1wktA15 THR 26 HB 0.12 -0.08 -0.48 -0.04 4.32 3.84 1wktA15 THR 26 HG23 0.06 -0.03 -0.13 -0.04 1.22 1.07 1wktA15 CYS 27 H -0.02 0.14 -0.04 -0.55 8.50 8.03 1wktA15 CYS 27 HA -0.11 0.19 0.90 -0.75 4.58 4.80 1wktA15 CYS 27 HB2 -0.12 0.08 -0.37 -0.04 2.97 2.52 1wktA15 CYS 27 HB3 -0.09 -0.02 0.05 -0.04 2.97 2.86 1wktA15 VAL 28 H -0.16 0.15 0.12 -0.55 8.24 7.81 1wktA15 VAL 28 HA -0.06 0.10 0.39 -0.75 4.13 3.81 1wktA15 VAL 28 HB -0.26 -0.05 -0.00 -0.04 2.12 1.77 1wktA15 VAL 28 HG13 -0.01 0.03 -0.01 -0.04 0.97 0.94 1wktA15 VAL 28 HG23 0.04 0.00 0.03 -0.04 0.95 0.97 1wktA15 GLY 29 H -0.05 0.16 0.16 -0.55 8.43 8.15 1wktA15 GLY 29 HA2 -0.08 0.28 0.98 -0.51 4.01 4.67 1wktA15 GLY 29 HA3 -0.03 0.02 0.39 -0.51 4.01 3.87 1wktA15 ILE 30 H -0.09 0.74 0.23 -0.55 8.25 8.58 1wktA15 ILE 30 HA -0.00 0.04 0.50 -0.75 4.18 3.96 1wktA15 ILE 30 HB -0.09 0.08 -0.22 -0.04 1.89 1.62 1wktA15 ILE 30 HG12 -0.21 -0.05 -0.27 -0.04 1.49 0.92 1wktA15 ILE 30 HG13 0.06 -0.02 -0.13 -0.04 1.21 1.08 1wktA15 ILE 30 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 1wktA15 ILE 30 HD13 -0.54 0.05 -0.31 -0.04 0.88 0.04 1wktA15 GLY 31 H 0.05 0.26 0.18 -0.55 8.43 8.38 1wktA15 GLY 31 HA2 0.09 0.09 0.13 -0.51 4.01 3.81 1wktA15 GLY 31 HA3 0.09 0.12 0.70 -0.51 4.01 4.41 1wktA15 ALA 32 H 0.10 0.17 0.15 -0.55 8.40 8.27 1wktA15 ALA 32 HA 0.08 0.01 0.41 -0.75 4.34 4.09 1wktA15 ALA 32 HB3 0.06 0.07 0.12 -0.04 1.41 1.62 1wktA15 ASN 33 H 0.11 0.10 0.09 -0.55 8.53 8.28 1wktA15 ASN 33 HA 0.12 0.04 0.27 -0.75 4.76 4.44 1wktA15 ASN 33 HB2 0.11 0.18 0.12 -0.04 2.88 3.25 1wktA15 ASN 33 HB3 0.15 0.03 0.20 -0.04 2.79 3.13 1wktA15 ASN 33 HD21 0.06 0.11 -0.15 -0.04 7.03 7.01 1wktA15 ASN 33 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.67 1wktA15 VAL 34 H 0.14 -0.10 -1.06 -0.55 8.24 6.66 1wktA15 VAL 34 HA 0.19 0.06 0.06 -0.75 4.13 3.68 1wktA15 VAL 34 HB 0.10 -0.12 -0.13 -0.04 2.12 1.93 1wktA15 VAL 34 HG13 0.10 -0.02 -0.32 -0.04 0.97 0.68 1wktA15 VAL 34 HG23 0.09 0.03 -0.18 -0.04 0.95 0.85 1wktA15 HIS 35 H 0.36 0.29 0.41 -0.55 8.41 8.93 1wktA15 HIS 35 HA -0.04 0.01 0.29 -0.75 4.63 4.14 1wktA15 HIS 35 HB2 -0.13 0.17 0.32 -0.04 3.26 3.58 1wktA15 HIS 35 HB3 0.04 0.02 -0.10 -0.04 3.20 3.12 1wktA15 HIS 35 HD2 0.31 0.30 0.07 -0.04 6.97 7.60 1wktA15 HIS 35 HE1 0.15 -0.05 0.01 -0.04 7.75 7.82 1wktA15 TRP 36 H 0.18 0.58 0.20 -0.55 7.97 8.39 1wktA15 TRP 36 HA -0.14 0.17 0.75 -0.75 4.62 4.64 1wktA15 TRP 36 HB2 -0.11 0.01 -0.30 -0.04 3.23 2.78 1wktA15 TRP 36 HB3 -0.12 0.01 -0.40 -0.04 3.23 2.68 1wktA15 TRP 36 HD1 -0.45 -0.03 -0.47 -0.04 7.22 6.23 1wktA15 TRP 36 HE1 -1.16 0.04 -0.04 -0.04 10.20 9.01 1wktA15 TRP 36 HE3 -0.10 0.01 -0.39 -0.04 7.59 7.06 1wktA15 TRP 36 HZ2 -0.07 0.03 -0.01 -0.04 7.44 7.35 1wktA15 TRP 36 HZ3 -0.06 0.05 -0.10 -0.04 7.13 6.98 1wktA15 TRP 36 HH2 -0.04 0.01 -0.02 -0.04 7.19 7.10 1wktA15 MET 37 H -0.05 0.76 0.21 -0.55 8.47 8.85 1wktA15 MET 37 HA -0.03 0.01 0.74 -0.75 4.52 4.48 1wktA15 MET 37 HB2 -0.08 -0.04 -0.01 -0.04 2.15 1.98 1wktA15 MET 37 HB3 -0.07 0.04 0.08 -0.04 2.03 2.04 1wktA15 MET 37 HG2 -0.08 -0.00 -0.19 -0.04 2.63 2.32 1wktA15 MET 37 HG3 -0.13 0.02 -0.13 -0.04 2.56 2.28 1wktA15 MET 37 HE3 -0.08 0.05 -0.12 -0.04 2.10 1.90 1wktA15 VAL 38 H -0.06 0.68 0.33 -0.55 8.24 8.64 1wktA15 VAL 38 HA 0.02 0.25 0.94 -0.75 4.13 4.60 1wktA15 VAL 38 HB -0.01 -0.08 0.06 -0.04 2.12 2.05 1wktA15 VAL 38 HG13 0.04 0.03 -0.10 -0.04 0.97 0.90 1wktA15 VAL 38 HG23 0.03 0.00 -0.35 -0.04 0.95 0.59 1wktA15 THR 39 H -0.01 0.67 0.11 -0.55 8.28 8.50 1wktA15 THR 39 HA -0.02 0.04 0.39 -0.75 4.39 4.05 1wktA15 THR 39 HB -0.05 -0.07 0.26 -0.04 4.32 4.42 1wktA15 THR 39 HG23 -0.06 0.02 -0.05 -0.04 1.22 1.09 1wktA15 GLY 40 H 0.01 0.45 -0.16 -0.55 8.43 8.19 1wktA15 GLY 40 HA2 -1.24 0.19 0.50 -0.51 4.01 2.95 1wktA15 GLY 40 HA3 -0.33 -0.02 0.99 -0.51 4.01 4.15 1wktA15 GLY 41 H -0.24 -0.07 0.01 -0.55 8.43 7.59 1wktA15 GLY 41 HA2 -0.05 0.17 0.50 -0.51 4.01 4.12 1wktA15 GLY 41 HA3 -0.06 0.04 0.17 -0.51 4.01 3.65 1wktA15 SER 42 H -0.12 -0.09 -0.05 -0.55 8.46 7.66 1wktA15 SER 42 HA -0.03 0.20 0.29 -0.75 4.49 4.20 1wktA15 SER 42 HB2 -0.06 -0.14 0.02 -0.04 3.95 3.73 1wktA15 SER 42 HB3 -0.03 0.07 0.02 -0.04 3.93 3.95 1wktA15 THR 43 H -0.04 0.01 -0.24 -0.55 8.28 7.46 1wktA15 THR 43 HA -0.02 0.19 0.62 -0.75 4.39 4.43 1wktA15 THR 43 HB -0.01 0.16 -0.18 -0.04 4.32 4.25 1wktA15 THR 43 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.21 1wktA15 ASP 44 H -0.02 0.30 0.19 -0.55 8.40 8.33 1wktA15 ASP 44 HA -0.02 0.23 0.49 -0.75 4.63 4.58 1wktA15 ASP 44 HB2 -0.01 -0.08 0.02 -0.04 2.71 2.59 1wktA15 ASP 44 HB3 -0.01 0.08 0.01 -0.04 2.70 2.74 1wktA15 GLY 45 H -0.02 0.10 -0.11 -0.55 8.43 7.85 1wktA15 GLY 45 HA2 -0.01 0.12 0.19 -0.51 4.01 3.80 1wktA15 GLY 45 HA3 -0.01 0.05 0.55 -0.51 4.01 4.08 1wktA15 LYS 46 H -0.01 0.32 0.22 -0.55 8.42 8.39 1wktA15 LYS 46 HA -0.00 0.07 0.58 -0.75 4.32 4.22 1wktA15 LYS 46 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 1wktA15 LYS 46 HB3 0.01 0.09 0.15 -0.04 1.79 2.00 1wktA15 LYS 46 HG2 0.01 0.06 -0.50 -0.04 1.46 0.98 1wktA15 LYS 46 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 1wktA15 LYS 46 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 1wktA15 LYS 46 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 1wktA15 LYS 46 HE2 0.01 0.04 -0.04 -0.04 2.99 2.95 1wktA15 LYS 46 HE3 0.02 0.00 -0.02 -0.04 2.99 2.96 1wktA15 GLN 47 H -0.00 0.12 0.14 -0.55 8.47 8.19 1wktA15 GLN 47 HA -0.02 0.01 0.33 -0.75 4.36 3.93 1wktA15 GLN 47 HB2 -0.02 0.16 -0.06 -0.04 2.15 2.19 1wktA15 GLN 47 HB3 -0.02 -0.01 0.04 -0.04 2.02 2.00 1wktA15 GLN 47 HG2 -0.00 -0.09 -0.15 -0.04 2.40 2.12 1wktA15 GLN 47 HG3 -0.01 0.03 -0.12 -0.04 2.39 2.26 1wktA15 GLN 47 HE21 0.01 -0.06 0.02 -0.04 6.97 6.90 1wktA15 GLN 47 HE22 0.01 0.09 0.05 -0.04 7.69 7.79 1wktA15 GLY 48 H -0.04 0.88 0.34 -0.55 8.43 9.06 1wktA15 GLY 48 HA2 -0.04 -0.16 0.78 -0.51 4.01 4.08 1wktA15 GLY 48 HA3 -0.06 0.12 0.38 -0.51 4.01 3.94 1wktA15 CYS 49 H -0.09 -0.16 0.23 -0.55 8.50 7.93 1wktA15 CYS 49 HA -0.08 0.40 0.90 -0.75 4.58 5.04 1wktA15 CYS 49 HB2 -0.04 -0.25 -0.01 -0.04 2.97 2.63 1wktA15 CYS 49 HB3 -0.05 0.11 -0.14 -0.04 2.97 2.85 1wktA15 ALA 50 H -0.09 0.39 -0.00 -0.55 8.40 8.15 1wktA15 ALA 50 HA -0.12 0.02 0.80 -0.75 4.34 4.28 1wktA15 ALA 50 HB3 -0.15 0.05 -0.24 -0.04 1.41 1.03 1wktA15 THR 51 H 0.00 0.77 0.26 -0.55 8.28 8.76 1wktA15 THR 51 HA -0.23 0.14 0.98 -0.75 4.39 4.52 1wktA15 THR 51 HB -0.08 0.03 0.15 -0.04 4.32 4.38 1wktA15 THR 51 HG23 -1.19 0.01 -0.15 -0.04 1.22 -0.15 1wktA15 ILE 52 H -0.17 0.71 0.40 -0.55 8.25 8.64 1wktA15 ILE 52 HA 0.26 0.14 1.03 -0.75 4.18 4.85 1wktA15 ILE 52 HB 0.11 -0.04 0.06 -0.04 1.89 1.97 1wktA15 ILE 52 HG12 -0.02 0.01 0.05 -0.04 1.49 1.48 1wktA15 ILE 52 HG13 0.01 0.01 -0.04 -0.04 1.21 1.15 1wktA15 ILE 52 HG23 0.17 0.02 0.03 -0.04 0.93 1.10 1wktA15 ILE 52 HD13 0.06 -0.01 -0.27 -0.04 0.88 0.62 1wktA15 TRP 53 H 0.33 0.77 0.40 -0.55 7.97 8.91 1wktA15 TRP 53 HA -0.17 0.27 0.99 -0.75 4.62 4.95 1wktA15 TRP 53 HB2 -0.05 -0.08 -0.07 -0.04 3.23 2.99 1wktA15 TRP 53 HB3 -0.09 0.05 -0.03 -0.04 3.23 3.12 1wktA15 TRP 53 HD1 -0.13 0.12 -0.75 -0.04 7.22 6.42 1wktA15 TRP 53 HE1 -0.06 -0.02 -0.21 -0.04 10.20 9.87 1wktA15 TRP 53 HE3 0.00 -0.08 -0.30 -0.04 7.59 7.16 1wktA15 TRP 53 HZ2 -0.02 -0.02 -0.07 -0.04 7.44 7.29 1wktA15 TRP 53 HZ3 0.01 -0.02 0.02 -0.04 7.13 7.09 1wktA15 TRP 53 HH2 0.00 -0.03 -0.04 -0.04 7.19 7.09 1wktA15 GLU 54 H -0.05 0.68 0.24 -0.55 8.60 8.92 1wktA15 GLU 54 HA 0.19 0.31 0.63 -0.75 4.29 4.67 1wktA15 GLU 54 HB2 -0.43 -0.04 0.04 -0.04 2.09 1.62 1wktA15 GLU 54 HB3 -0.10 -0.19 0.26 -0.04 1.99 1.92 1wktA15 GLU 54 HG2 0.09 0.01 -0.16 -0.04 2.34 2.24 1wktA15 GLU 54 HG3 0.21 0.05 0.08 -0.04 2.34 2.64 1wktA15 GLY 55 H 0.10 0.51 0.22 -0.55 8.43 8.72 1wktA15 GLY 55 HA2 0.04 0.06 0.44 -0.51 4.01 4.04 1wktA15 GLY 55 HA3 0.00 -0.03 0.08 -0.51 4.01 3.55 1wktA15 SER 56 H 0.02 0.17 0.04 -0.55 8.46 8.15 1wktA15 SER 56 HA -0.01 0.16 0.53 -0.75 4.49 4.40 1wktA15 SER 56 HB2 0.00 -0.01 0.21 -0.04 3.95 4.11 1wktA15 SER 56 HB3 0.01 0.05 0.15 -0.04 3.93 4.10 1wktA15 GLY 57 H -0.08 0.38 -0.25 -0.55 8.43 7.94 1wktA15 GLY 57 HA2 -0.12 0.14 0.18 -0.51 4.01 3.70 1wktA15 GLY 57 HA3 -0.10 0.08 0.36 -0.51 4.01 3.83 1wktA15 CYS 58 H -0.17 0.13 0.07 -0.55 8.50 7.98 1wktA15 CYS 58 HA -0.43 -0.02 0.22 -0.75 4.58 3.60 1wktA15 CYS 58 HB2 -1.44 -0.01 0.05 -0.04 2.97 1.53 1wktA15 CYS 58 HB3 -0.38 -0.03 -0.02 -0.04 2.97 2.50 1wktA15 VAL 59 H -0.22 0.04 -0.29 -0.55 8.24 7.22 1wktA15 VAL 59 HA -0.24 0.20 0.62 -0.75 4.13 3.96 1wktA15 VAL 59 HB -0.06 -0.07 0.07 -0.04 2.12 2.02 1wktA15 VAL 59 HG13 -0.17 0.08 -0.15 -0.04 0.97 0.68 1wktA15 VAL 59 HG23 -0.08 -0.03 -0.28 -0.04 0.95 0.53 1wktA15 GLY 60 H 0.06 0.18 0.10 -0.55 8.43 8.22 1wktA15 GLY 60 HA2 0.03 0.06 0.29 -0.51 4.01 3.88 1wktA15 GLY 60 HA3 0.04 0.01 0.48 -0.51 4.01 4.02 1wktA15 ARG 61 H -0.11 0.07 0.20 -0.55 8.46 8.07 1wktA15 ARG 61 HA -0.21 0.13 0.51 -0.75 4.34 4.01 1wktA15 ARG 61 HB2 -0.15 0.01 0.14 -0.04 1.90 1.85 1wktA15 ARG 61 HB3 -0.56 -0.03 0.10 -0.04 1.80 1.27 1wktA15 ARG 61 HG2 -0.61 0.06 0.02 -0.04 1.67 1.10 1wktA15 ARG 61 HG3 -0.20 0.02 0.15 -0.04 1.67 1.60 1wktA15 ARG 61 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 1wktA15 ARG 61 HD3 0.15 -0.04 -0.00 -0.04 3.22 3.29 1wktA15 SER 62 H -0.43 0.22 0.24 -0.55 8.46 7.95 1wktA15 SER 62 HA -0.77 0.12 0.60 -0.75 4.49 3.69 1wktA15 SER 62 HB2 -1.10 -0.05 0.02 -0.04 3.95 2.78 1wktA15 SER 62 HB3 -1.81 0.05 0.07 -0.04 3.93 2.20 1wktA15 THR 63 H -0.26 0.70 0.33 -0.55 8.28 8.50 1wktA15 THR 63 HA -0.11 0.10 0.43 -0.75 4.39 4.05 1wktA15 THR 63 HB 0.30 0.02 -0.24 -0.04 4.32 4.36 1wktA15 THR 63 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.98 1wktA15 THR 64 H -0.10 0.21 0.14 -0.55 8.28 7.98 1wktA15 THR 64 HA -0.13 0.21 1.01 -0.75 4.39 4.73 1wktA15 THR 64 HB -0.07 -0.04 0.01 -0.04 4.32 4.18 1wktA15 THR 64 HG23 -0.11 0.00 -0.11 -0.04 1.22 0.97 1wktA15 MET 65 H -0.08 0.62 0.26 -0.55 8.47 8.72 1wktA15 MET 65 HA -0.07 0.15 0.67 -0.75 4.52 4.51 1wktA15 MET 65 HB2 -0.07 -0.02 0.00 -0.04 2.15 2.03 1wktA15 MET 65 HB3 -0.07 -0.02 0.17 -0.04 2.03 2.06 1wktA15 MET 65 HG2 -0.09 -0.05 -0.07 -0.04 2.63 2.38 1wktA15 MET 65 HG3 -0.09 0.11 -0.16 -0.04 2.56 2.38 1wktA15 MET 65 HE3 -0.11 -0.00 -0.06 -0.04 2.10 1.89 1wktA15 CYS 66 H -0.06 0.32 0.05 -0.55 8.50 8.26 1wktA15 CYS 66 HA -0.06 0.05 0.86 -0.75 4.58 4.67 1wktA15 CYS 66 HB2 -0.04 0.06 0.08 -0.04 2.97 3.02 1wktA15 CYS 66 HB3 -0.04 0.01 -0.08 -0.04 2.97 2.82 1wktA15 CYS 67 H -0.05 0.59 0.35 -0.55 8.50 8.84 1wktA15 CYS 67 HA -0.04 0.14 0.63 -0.75 4.58 4.55 1wktA15 CYS 67 HB2 -0.06 0.01 -0.26 -0.04 2.97 2.62 1wktA15 CYS 67 HB3 -0.06 -0.02 0.06 -0.04 2.97 2.91 1wktA15 PRO 68 HA -0.02 -0.08 0.48 -0.51 4.44 4.31 1wktA15 PRO 68 HB2 -0.02 0.13 0.04 -0.04 2.28 2.39 1wktA15 PRO 68 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.06 1wktA15 PRO 68 HG2 -0.02 0.10 -0.03 -0.04 2.03 2.05 1wktA15 PRO 68 HG3 -0.02 0.06 0.04 -0.04 2.03 2.07 1wktA15 PRO 68 HD2 -0.03 0.14 0.15 -0.04 3.68 3.90 1wktA15 PRO 68 HD3 -0.03 0.13 0.11 -0.04 3.65 3.83 1wktA15 ALA 69 H -0.02 -0.01 -0.01 -0.55 8.40 7.80 1wktA15 ALA 69 HA -0.04 0.18 0.36 -0.75 4.34 4.09 1wktA15 ALA 69 HB3 -0.03 -0.04 -0.06 -0.04 1.41 1.24 1wktA15 ASN 70 H -0.07 0.69 0.12 -0.55 8.53 8.73 1wktA15 ASN 70 HA -0.08 -0.06 -0.49 -0.75 4.76 3.38 1wktA15 ASN 70 HB2 -0.04 0.43 -0.30 -0.04 2.88 2.92 1wktA15 ASN 70 HB3 -0.06 0.11 -0.39 -0.04 2.79 2.41 1wktA15 ASN 70 HD21 -0.04 0.25 -1.07 -0.04 7.03 6.13 1wktA15 ASN 70 HD22 -0.05 0.11 -0.52 -0.04 7.74 7.23 1wktA15 THR 71 H -0.03 0.07 -0.35 -0.55 8.28 7.43 1wktA15 THR 71 HA 0.00 0.17 0.70 -0.75 4.39 4.50 1wktA15 THR 71 HB -0.02 0.08 -0.17 -0.04 4.32 4.17 1wktA15 THR 71 HG23 -0.00 -0.01 -0.16 -0.04 1.22 1.00 1wktA15 CYS 72 H 0.04 0.21 0.08 -0.55 8.50 8.29 1wktA15 CYS 72 HA 0.09 0.24 0.92 -0.75 4.58 5.08 1wktA15 CYS 72 HB2 0.07 0.08 0.06 -0.04 2.97 3.13 1wktA15 CYS 72 HB3 0.08 -0.01 0.18 -0.04 2.97 3.18 1wktA15 CYS 73 H 0.07 0.83 0.16 -0.55 8.50 9.01 1wktA15 CYS 73 HA -0.06 0.10 0.66 -0.75 4.58 4.53 1wktA15 CYS 73 HB2 -0.09 -0.06 0.00 -0.04 2.97 2.77 1wktA15 CYS 73 HB3 -0.07 0.04 -0.06 -0.04 2.97 2.84 1wktA15 ASN 74 H -0.37 0.16 0.12 -0.55 8.53 7.89 1wktA15 ASN 74 HA -1.52 0.14 0.74 -0.75 4.76 3.37 1wktA15 ASN 74 HB2 -2.12 -0.02 0.09 -0.04 2.88 0.79 1wktA15 ASN 74 HB3 -0.64 -0.04 0.06 -0.04 2.79 2.13 1wktA15 ASN 74 HD21 -0.33 -0.11 -0.46 -0.04 7.03 6.09 1wktA15 ASN 74 HD22 -0.16 0.09 -0.29 -0.04 7.74 7.33 1wktA15 ILE 75 H -0.69 0.82 0.30 -0.55 8.25 8.13 1wktA15 ILE 75 HA -0.22 0.04 0.60 -0.75 4.18 3.84 1wktA15 ILE 75 HB -0.12 0.04 0.11 -0.04 1.89 1.87 1wktA15 ILE 75 HG12 -0.24 0.06 -0.44 -0.04 1.49 0.83 1wktA15 ILE 75 HG13 -0.08 -0.06 -0.25 -0.04 1.21 0.78 1wktA15 ILE 75 HG23 -0.12 -0.03 -0.09 -0.04 0.93 0.65 1wktA15 ILE 75 HD13 -0.15 -0.00 -0.24 -0.04 0.88 0.45 1wktA15 ASN 76 H -0.18 0.16 -0.07 -0.55 8.53 7.90 1wktA15 ASN 76 HA -0.11 0.14 0.39 -0.75 4.76 4.43 1wktA15 ASN 76 HB2 -0.09 0.07 -0.13 -0.04 2.88 2.69 1wktA15 ASN 76 HB3 -0.11 -0.04 0.08 -0.04 2.79 2.67 1wktA15 ASN 76 HD21 -0.09 -0.05 -0.03 -0.04 7.03 6.83 1wktA15 ASN 76 HD22 -0.06 -0.02 -0.06 -0.04 7.74 7.57 1wktA15 THR 77 H -0.25 0.10 -0.05 -0.55 8.28 7.54 1wktA15 THR 77 HA -0.27 0.06 0.49 -0.75 4.39 3.92 1wktA15 THR 77 HB -1.17 -0.11 -0.02 -0.04 4.32 2.98 1wktA15 THR 77 HG23 -0.30 -0.02 -0.05 -0.04 1.22 0.82 1wktA15 GLY 78 H -0.26 0.06 0.11 -0.55 8.43 7.80 1wktA15 GLY 78 HA2 -0.07 0.10 0.38 -0.51 4.01 3.91 1wktA15 GLY 78 HA3 -0.04 -0.03 0.32 -0.51 4.01 3.75 1wktA15 PHE 79 H -0.51 -0.03 -0.18 -0.55 8.34 7.06 1wktA15 PHE 79 HA 0.04 0.12 0.63 -0.75 4.62 4.66 1wktA15 PHE 79 HB2 0.04 0.08 0.00 -0.04 3.15 3.23 1wktA15 PHE 79 HB3 0.02 -0.02 0.02 -0.04 3.06 3.03 1wktA15 PHE 79 HD2 -0.02 0.15 -0.33 -0.04 7.28 7.03 1wktA15 PHE 79 HE2 -0.07 0.04 -0.36 -0.04 7.38 6.95 1wktA15 PHE 79 HZ -0.13 -0.01 -0.34 -0.04 7.32 6.81 1wktA15 TYR 80 H 0.31 0.08 0.11 -0.55 8.29 8.23 1wktA15 TYR 80 HA -0.01 0.15 0.55 -0.75 4.56 4.49 1wktA15 TYR 80 HB2 0.03 0.02 0.08 -0.04 3.06 3.16 1wktA15 TYR 80 HB3 0.08 -0.03 0.11 -0.04 2.98 3.09 1wktA15 TYR 80 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.07 1wktA15 TYR 80 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 1wktA15 ILE 81 H -0.58 0.15 0.12 -0.55 8.25 7.39 1wktA15 ILE 81 HA 0.06 0.12 0.34 -0.75 4.18 3.94 1wktA15 ILE 81 HB -0.07 -0.00 -0.08 -0.04 1.89 1.69 1wktA15 ILE 81 HG12 -0.33 0.03 0.13 -0.04 1.49 1.27 1wktA15 ILE 81 HG13 -0.11 0.01 -0.02 -0.04 1.21 1.05 1wktA15 ILE 81 HG23 -0.08 0.00 -0.15 -0.04 0.93 0.66 1wktA15 ILE 81 HD13 -0.17 0.01 0.01 -0.04 0.88 0.69 1wktA15 ARG 82 H 0.01 0.49 0.39 -0.55 8.46 8.80 1wktA15 ARG 82 HA -0.11 0.18 0.83 -0.75 4.34 4.48 1wktA15 ARG 82 HB2 0.03 0.13 -0.34 -0.04 1.90 1.68 1wktA15 ARG 82 HB3 0.01 -0.13 -0.22 -0.04 1.80 1.42 1wktA15 ARG 82 HG2 0.11 -0.02 -0.00 -0.04 1.67 1.71 1wktA15 ARG 82 HG3 -0.15 0.06 -0.55 -0.04 1.67 0.98 1wktA15 ARG 82 HD2 0.23 0.11 -0.05 -0.04 3.22 3.47 1wktA15 ARG 82 HD3 0.11 -0.14 -0.06 -0.04 3.22 3.08 1wktA15 SER 83 H 0.04 0.38 0.34 -0.55 8.46 8.68 1wktA15 SER 83 HA -0.31 0.10 0.51 -0.75 4.49 4.04 1wktA15 SER 83 HB2 -0.17 0.02 0.23 -0.04 3.95 3.99 1wktA15 SER 83 HB3 -0.12 0.25 0.16 -0.04 3.93 4.18 1wktA15 TYR 84 H -0.47 0.30 0.26 -0.55 8.29 7.83 1wktA15 TYR 84 HA 0.41 0.15 0.71 -0.75 4.56 5.08 1wktA15 TYR 84 HB2 0.06 0.02 -0.05 -0.04 3.06 3.05 1wktA15 TYR 84 HB3 0.08 0.03 -0.05 -0.04 2.98 3.00 1wktA15 TYR 84 HD2 -0.01 0.02 -0.41 -0.04 7.15 6.72 1wktA15 TYR 84 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.68 1wktA15 ARG 85 H 0.48 0.75 0.37 -0.55 8.46 9.51 1wktA15 ARG 85 HA 0.20 0.15 0.47 -0.75 4.34 4.41 1wktA15 ARG 85 HB2 0.39 -0.00 0.10 -0.04 1.90 2.35 1wktA15 ARG 85 HB3 0.19 0.06 0.09 -0.04 1.80 2.10 1wktA15 ARG 85 HG2 0.11 -0.28 0.27 -0.04 1.67 1.73 1wktA15 ARG 85 HG3 0.08 0.35 0.40 -0.04 1.67 2.45 1wktA15 ARG 85 HD2 -0.19 -0.04 -0.04 -0.04 3.22 2.92 1wktA15 ARG 85 HD3 0.03 -0.08 0.02 -0.04 3.22 3.14 1wktA15 ARG 86 H -0.20 0.13 0.02 -0.55 8.46 7.87 1wktA15 ARG 86 HA -0.35 0.09 0.61 -0.75 4.34 3.93 1wktA15 ARG 86 HB2 -1.53 -0.00 0.04 -0.04 1.90 0.36 1wktA15 ARG 86 HB3 -1.60 -0.15 0.00 -0.04 1.80 0.01 1wktA15 ARG 86 HG2 -0.59 0.03 -0.08 -0.04 1.67 1.00 1wktA15 ARG 86 HG3 -1.53 0.00 0.00 -0.04 1.67 0.10 1wktA15 ARG 86 HD2 -0.48 0.05 0.01 -0.04 3.22 2.75 1wktA15 ARG 86 HD3 -0.45 0.15 -0.03 -0.04 3.22 2.84 1wktA15 VAL 87 H -0.26 0.26 0.32 -0.55 8.24 8.00 1wktA15 VAL 87 HA 0.09 0.23 0.42 -0.75 4.13 4.12 1wktA15 VAL 87 HB 0.06 0.06 0.02 -0.04 2.12 2.21 1wktA15 VAL 87 HG13 0.04 0.02 -0.11 -0.04 0.97 0.88 1wktA15 VAL 87 HG23 -0.03 -0.02 -0.29 -0.04 0.95 0.56 1wktA15 GLU 88 H -0.09 0.20 0.16 -0.55 8.60 8.33 1wktA15 GLU 88 HA 0.39 0.19 0.21 -0.75 4.29 4.33 1wktA15 GLU 88 HB2 0.07 -0.04 -0.12 -0.04 2.09 1.95 1wktA15 GLU 88 HB3 0.08 0.06 0.06 -0.04 1.99 2.15 1wktA15 GLU 88 HG2 0.19 0.00 0.09 -0.04 2.34 2.58 1wktA15 GLU 88 HG3 0.16 0.11 0.07 -0.04 2.34 2.64