============================================================================= 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 10.009 0.672 -7.976 -99.200 -91.000 TRP 20 1.040 12.224 4.600 -2.572 -99.200 -91.000 TRP6 20 1.020 11.879 3.632 -4.736 -99.200 -91.000 TRP 24 1.040 6.942 -8.247 -0.178 -99.200 -91.000 TRP6 24 1.020 4.919 -9.152 -1.088 -99.200 -91.000 HIS 35 0.900 -3.104 11.333 0.008 -99.200 -91.000 TRP 36 1.040 -0.763 10.174 -3.289 -99.200 -91.000 TRP6 36 1.020 -1.888 10.289 -5.397 -99.200 -91.000 TRP 53 1.040 -5.842 -4.566 9.334 -99.200 -91.000 TRP6 53 1.020 -4.485 -5.950 7.936 -99.200 -91.000 PHE 79 1.000 -10.943 1.367 6.327 -99.200 -91.000 TYR 80 0.840 -6.020 9.265 7.288 -99.200 -91.000 TYR 84 0.840 1.444 -0.951 2.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wktA13 GLY 1 HA2 0.06 -0.05 0.17 -0.51 4.01 3.68 1wktA13 GLY 1 HA3 0.08 -0.01 0.14 -0.51 4.01 3.70 1wktA13 ASP 2 H 0.10 0.19 -0.02 -0.55 8.40 8.12 1wktA13 ASP 2 HA 0.07 0.10 0.80 -0.75 4.63 4.85 1wktA13 ASP 2 HB2 0.07 -0.01 0.14 -0.04 2.71 2.86 1wktA13 ASP 2 HB3 0.05 -0.02 0.07 -0.04 2.70 2.76 1wktA13 GLY 3 H 0.12 0.14 0.03 -0.55 8.43 8.18 1wktA13 GLY 3 HA2 0.10 0.08 0.44 -0.51 4.01 4.11 1wktA13 GLY 3 HA3 0.02 -0.03 0.50 -0.51 4.01 4.00 1wktA13 TYR 4 H -0.26 0.22 -0.10 -0.55 8.29 7.59 1wktA13 TYR 4 HA 0.15 0.16 0.39 -0.75 4.56 4.51 1wktA13 TYR 4 HB2 0.17 -0.04 -0.02 -0.04 3.06 3.14 1wktA13 TYR 4 HB3 0.29 0.16 -0.05 -0.04 2.98 3.34 1wktA13 TYR 4 HD2 0.02 0.01 -0.35 -0.04 7.15 6.79 1wktA13 TYR 4 HE2 0.06 0.04 -0.22 -0.04 6.85 6.69 1wktA13 LEU 5 H 0.19 0.29 0.00 -0.55 8.37 8.31 1wktA13 LEU 5 HA -0.04 0.02 0.59 -0.75 4.35 4.17 1wktA13 LEU 5 HB2 -0.08 0.05 -0.02 -0.04 1.64 1.55 1wktA13 LEU 5 HB3 -0.13 -0.01 0.03 -0.04 1.64 1.49 1wktA13 LEU 5 HG -0.12 0.08 -0.04 -0.04 1.64 1.52 1wktA13 LEU 5 HD13 -0.15 -0.02 -0.02 -0.04 0.93 0.71 1wktA13 LEU 5 HD23 -0.23 -0.00 -0.24 -0.04 0.89 0.37 1wktA13 ILE 6 H -0.08 0.63 0.26 -0.55 8.25 8.51 1wktA13 ILE 6 HA -0.12 0.23 0.86 -0.75 4.18 4.40 1wktA13 ILE 6 HB -0.52 0.12 -0.08 -0.04 1.89 1.37 1wktA13 ILE 6 HG12 -0.36 0.04 -0.03 -0.04 1.49 1.10 1wktA13 ILE 6 HG13 -0.34 -0.09 -0.25 -0.04 1.21 0.49 1wktA13 ILE 6 HG23 -0.74 0.00 -0.16 -0.04 0.93 -0.01 1wktA13 ILE 6 HD13 -1.63 -0.02 -0.16 -0.04 0.88 -0.97 1wktA13 MET 7 H -0.10 0.31 0.23 -0.55 8.47 8.36 1wktA13 MET 7 HA -0.00 0.21 0.95 -0.75 4.52 4.92 1wktA13 MET 7 HB2 0.09 0.05 0.09 -0.04 2.15 2.34 1wktA13 MET 7 HB3 0.21 -0.00 0.08 -0.04 2.03 2.27 1wktA13 MET 7 HG2 -0.01 -0.12 0.18 -0.04 2.63 2.64 1wktA13 MET 7 HG3 0.05 0.03 0.04 -0.04 2.56 2.63 1wktA13 MET 7 HE3 -0.16 0.01 -0.05 -0.04 2.10 1.86 1wktA13 CYS 8 H 0.07 0.76 0.26 -0.55 8.50 9.03 1wktA13 CYS 8 HA -0.03 0.09 0.62 -0.75 4.58 4.51 1wktA13 CYS 8 HB2 0.04 -0.00 -0.25 -0.04 2.97 2.71 1wktA13 CYS 8 HB3 -0.06 -0.07 -0.01 -0.04 2.97 2.78 1wktA13 LYS 9 H -0.02 0.24 0.05 -0.55 8.42 8.14 1wktA13 LYS 9 HA 0.06 0.14 0.45 -0.75 4.32 4.22 1wktA13 LYS 9 HB2 -0.04 0.11 0.15 -0.04 1.87 2.06 1wktA13 LYS 9 HB3 0.00 -0.05 0.12 -0.04 1.79 1.81 1wktA13 LYS 9 HG2 0.05 0.01 -0.03 -0.04 1.46 1.45 1wktA13 LYS 9 HG3 0.02 0.07 0.09 -0.04 1.46 1.59 1wktA13 LYS 9 HD2 0.01 0.15 0.18 -0.04 1.69 1.99 1wktA13 LYS 9 HD3 0.03 -0.11 0.11 -0.04 1.68 1.67 1wktA13 LYS 9 HE2 0.03 -0.13 0.08 -0.04 2.99 2.93 1wktA13 LYS 9 HE3 0.04 0.12 0.14 -0.04 2.99 3.25 1wktA13 ASN 10 H -0.21 0.17 -0.06 -0.55 8.53 7.88 1wktA13 ASN 10 HA -1.74 0.17 0.45 -0.75 4.76 2.89 1wktA13 ASN 10 HB2 -0.54 -0.10 0.06 -0.04 2.88 2.25 1wktA13 ASN 10 HB3 -0.39 0.18 0.04 -0.04 2.79 2.58 1wktA13 ASN 10 HD21 -0.12 0.12 -0.24 -0.04 7.03 6.74 1wktA13 ASN 10 HD22 -0.09 0.15 -0.04 -0.04 7.74 7.71 1wktA13 CYS 11 H -1.53 0.22 0.05 -0.55 8.50 6.69 1wktA13 CYS 11 HA -0.33 0.09 0.21 -0.75 4.58 3.80 1wktA13 CYS 11 HB2 -1.51 0.02 0.06 -0.04 2.97 1.51 1wktA13 CYS 11 HB3 -0.53 0.02 0.00 -0.04 2.97 2.42 1wktA13 ASP 12 H -0.33 0.06 -1.02 -0.55 8.40 6.56 1wktA13 ASP 12 HA -0.09 0.22 0.63 -0.75 4.63 4.63 1wktA13 ASP 12 HB2 -0.15 0.07 -0.09 -0.04 2.71 2.49 1wktA13 ASP 12 HB3 -0.13 0.02 -0.01 -0.04 2.70 2.54 1wktA13 PRO 13 HA 0.02 0.09 0.39 -0.51 4.44 4.44 1wktA13 PRO 13 HB2 0.23 0.06 -0.11 -0.04 2.28 2.42 1wktA13 PRO 13 HB3 0.04 0.04 -0.04 -0.04 2.02 2.02 1wktA13 PRO 13 HG2 0.09 0.02 -0.02 -0.04 2.03 2.08 1wktA13 PRO 13 HG3 0.10 0.09 -0.03 -0.04 2.03 2.14 1wktA13 PRO 13 HD2 -0.00 0.09 0.25 -0.04 3.68 3.97 1wktA13 PRO 13 HD3 -0.02 0.30 -0.02 -0.04 3.65 3.87 1wktA13 ASN 14 H 0.03 0.03 -0.35 -0.55 8.53 7.69 1wktA13 ASN 14 HA 0.07 0.16 0.49 -0.75 4.76 4.72 1wktA13 ASN 14 HB2 0.03 0.02 0.05 -0.04 2.88 2.94 1wktA13 ASN 14 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 1wktA13 ASN 14 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1wktA13 ASN 14 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 1wktA13 THR 15 H -0.00 0.01 -0.19 -0.55 8.28 7.55 1wktA13 THR 15 HA 0.02 0.22 0.73 -0.75 4.39 4.60 1wktA13 THR 15 HB -0.00 0.05 -0.17 -0.04 4.32 4.16 1wktA13 THR 15 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.06 1wktA13 GLY 16 H 0.00 0.25 -0.15 -0.55 8.43 7.99 1wktA13 GLY 16 HA2 -0.06 0.03 0.45 -0.51 4.01 3.92 1wktA13 GLY 16 HA3 -0.05 -0.01 0.26 -0.51 4.01 3.70 1wktA13 SER 17 H 0.05 0.04 -0.42 -0.55 8.46 7.59 1wktA13 SER 17 HA 0.09 -0.01 0.29 -0.75 4.49 4.11 1wktA13 SER 17 HB2 0.03 0.15 0.42 -0.04 3.95 4.51 1wktA13 SER 17 HB3 0.05 -0.02 0.08 -0.04 3.93 3.99 1wktA13 CYS 18 H 0.16 0.20 0.09 -0.55 8.50 8.40 1wktA13 CYS 18 HA -0.03 0.11 0.60 -0.75 4.58 4.52 1wktA13 CYS 18 HB2 -0.09 -0.00 0.03 -0.04 2.97 2.86 1wktA13 CYS 18 HB3 -0.32 0.27 -0.01 -0.04 2.97 2.86 1wktA13 ASP 19 H -0.05 0.25 0.12 -0.55 8.40 8.18 1wktA13 ASP 19 HA 0.09 0.11 0.67 -0.75 4.63 4.75 1wktA13 ASP 19 HB2 0.03 -0.02 0.04 -0.04 2.71 2.72 1wktA13 ASP 19 HB3 0.04 0.06 0.02 -0.04 2.70 2.77 1wktA13 TRP 20 H 0.33 0.34 0.18 -0.55 7.97 8.27 1wktA13 TRP 20 HA 0.02 0.09 0.49 -0.75 4.62 4.47 1wktA13 TRP 20 HB2 -0.02 0.00 0.17 -0.04 3.23 3.35 1wktA13 TRP 20 HB3 -0.02 0.00 0.17 -0.04 3.23 3.34 1wktA13 TRP 20 HD1 -0.03 0.17 0.12 -0.04 7.22 7.45 1wktA13 TRP 20 HE1 -0.06 -0.01 0.02 -0.04 10.20 10.12 1wktA13 TRP 20 HE3 -0.15 0.01 -0.05 -0.04 7.59 7.37 1wktA13 TRP 20 HZ2 -0.15 0.07 -0.05 -0.04 7.44 7.27 1wktA13 TRP 20 HZ3 -1.36 -0.02 -0.11 -0.04 7.13 5.59 1wktA13 TRP 20 HH2 -0.75 -0.02 -0.10 -0.04 7.19 6.28 1wktA13 LYS 21 H 0.07 0.43 -0.72 -0.55 8.42 7.65 1wktA13 LYS 21 HA 0.10 0.13 0.69 -0.75 4.32 4.48 1wktA13 LYS 21 HB2 0.04 -0.04 -0.04 -0.04 1.87 1.79 1wktA13 LYS 21 HB3 0.03 0.16 0.03 -0.04 1.79 1.96 1wktA13 LYS 21 HG2 0.03 0.03 0.01 -0.04 1.46 1.49 1wktA13 LYS 21 HG3 0.05 -0.03 0.09 -0.04 1.46 1.53 1wktA13 LYS 21 HD2 0.10 0.09 -0.20 -0.04 1.69 1.64 1wktA13 LYS 21 HD3 0.08 -0.07 -0.14 -0.04 1.68 1.51 1wktA13 LYS 21 HE2 0.06 0.00 -0.04 -0.04 2.99 2.97 1wktA13 LYS 21 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 1wktA13 GLN 22 H 0.07 0.12 0.15 -0.55 8.47 8.26 1wktA13 GLN 22 HA 0.13 0.10 0.65 -0.75 4.36 4.48 1wktA13 GLN 22 HB2 0.11 0.03 0.13 -0.04 2.15 2.38 1wktA13 GLN 22 HB3 0.08 0.03 0.10 -0.04 2.02 2.19 1wktA13 GLN 22 HG2 0.25 -0.17 0.14 -0.04 2.40 2.58 1wktA13 GLN 22 HG3 0.17 0.05 0.05 -0.04 2.39 2.62 1wktA13 GLN 22 HE21 0.08 -0.01 0.01 -0.04 6.97 7.01 1wktA13 GLN 22 HE22 0.07 0.05 -0.03 -0.04 7.69 7.74 1wktA13 ASN 23 H 0.07 0.10 0.14 -0.55 8.53 8.29 1wktA13 ASN 23 HA -0.05 0.20 0.54 -0.75 4.76 4.69 1wktA13 ASN 23 HB2 -0.12 -0.03 0.13 -0.04 2.88 2.82 1wktA13 ASN 23 HB3 -0.08 0.13 -0.22 -0.04 2.79 2.59 1wktA13 ASN 23 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 1wktA13 ASN 23 HD22 -0.03 0.41 0.11 -0.04 7.74 8.20 1wktA13 TRP 24 H 0.26 0.16 0.03 -0.55 7.97 7.88 1wktA13 TRP 24 HA 0.09 0.07 0.75 -0.75 4.62 4.78 1wktA13 TRP 24 HB2 0.05 -0.02 0.16 -0.04 3.23 3.37 1wktA13 TRP 24 HB3 0.05 0.08 -0.01 -0.04 3.23 3.31 1wktA13 TRP 24 HD1 0.06 -0.00 0.01 -0.04 7.22 7.25 1wktA13 TRP 24 HE1 0.06 0.05 -0.04 -0.04 10.20 10.22 1wktA13 TRP 24 HE3 0.06 0.10 -0.06 -0.04 7.59 7.65 1wktA13 TRP 24 HZ2 0.03 0.05 -0.05 -0.04 7.44 7.43 1wktA13 TRP 24 HZ3 0.05 0.07 -0.49 -0.04 7.13 6.72 1wktA13 TRP 24 HH2 0.03 -0.15 -0.05 -0.04 7.19 6.97 1wktA13 ASN 25 H 0.35 0.29 0.21 -0.55 8.53 8.84 1wktA13 ASN 25 HA 0.17 0.02 0.35 -0.75 4.76 4.55 1wktA13 ASN 25 HB2 0.18 0.03 -0.28 -0.04 2.88 2.77 1wktA13 ASN 25 HB3 0.11 -0.00 0.20 -0.04 2.79 3.05 1wktA13 ASN 25 HD21 0.25 -0.07 -0.07 -0.04 7.03 7.10 1wktA13 ASN 25 HD22 0.20 0.04 0.04 -0.04 7.74 7.98 1wktA13 THR 26 H 0.08 0.19 -0.16 -0.55 8.28 7.85 1wktA13 THR 26 HA 0.00 0.07 0.47 -0.75 4.39 4.17 1wktA13 THR 26 HB 0.04 0.14 -0.06 -0.04 4.32 4.40 1wktA13 THR 26 HG23 0.04 -0.01 -0.36 -0.04 1.22 0.85 1wktA13 CYS 27 H -0.06 0.14 0.04 -0.55 8.50 8.07 1wktA13 CYS 27 HA -0.16 0.07 0.54 -0.75 4.58 4.28 1wktA13 CYS 27 HB2 -0.14 -0.03 0.07 -0.04 2.97 2.83 1wktA13 CYS 27 HB3 -0.09 -0.01 0.16 -0.04 2.97 2.99 1wktA13 VAL 28 H -0.12 0.36 0.32 -0.55 8.24 8.26 1wktA13 VAL 28 HA -0.09 0.06 0.86 -0.75 4.13 4.21 1wktA13 VAL 28 HB -0.30 0.07 0.17 -0.04 2.12 2.02 1wktA13 VAL 28 HG13 -0.18 -0.00 -0.10 -0.04 0.97 0.65 1wktA13 VAL 28 HG23 -0.08 -0.02 -0.27 -0.04 0.95 0.54 1wktA13 GLY 29 H -0.05 0.12 0.13 -0.55 8.43 8.08 1wktA13 GLY 29 HA2 0.01 0.06 0.76 -0.51 4.01 4.33 1wktA13 GLY 29 HA3 -0.00 0.01 0.35 -0.51 4.01 3.85 1wktA13 ILE 30 H 0.06 0.67 0.36 -0.55 8.25 8.79 1wktA13 ILE 30 HA 0.04 0.06 0.64 -0.75 4.18 4.17 1wktA13 ILE 30 HB 0.12 0.06 -0.13 -0.04 1.89 1.89 1wktA13 ILE 30 HG12 0.24 -0.01 -0.14 -0.04 1.49 1.53 1wktA13 ILE 30 HG13 0.12 -0.06 -0.19 -0.04 1.21 1.04 1wktA13 ILE 30 HG23 0.11 -0.02 -0.01 -0.04 0.93 0.96 1wktA13 ILE 30 HD13 0.20 -0.01 -0.36 -0.04 0.88 0.67 1wktA13 GLY 31 H 0.08 0.22 0.18 -0.55 8.43 8.37 1wktA13 GLY 31 HA2 0.14 0.05 0.18 -0.51 4.01 3.87 1wktA13 GLY 31 HA3 0.08 0.11 0.56 -0.51 4.01 4.25 1wktA13 ALA 32 H 0.11 0.16 0.14 -0.55 8.40 8.27 1wktA13 ALA 32 HA 0.09 0.01 0.41 -0.75 4.34 4.09 1wktA13 ALA 32 HB3 0.05 0.06 0.01 -0.04 1.41 1.50 1wktA13 ASN 33 H 0.16 0.09 0.10 -0.55 8.53 8.34 1wktA13 ASN 33 HA 0.26 0.01 0.28 -0.75 4.76 4.56 1wktA13 ASN 33 HB2 0.08 0.22 0.20 -0.04 2.88 3.34 1wktA13 ASN 33 HB3 0.10 0.08 0.28 -0.04 2.79 3.21 1wktA13 ASN 33 HD21 0.07 0.02 -0.23 -0.04 7.03 6.86 1wktA13 ASN 33 HD22 0.07 -0.01 -0.03 -0.04 7.74 7.74 1wktA13 VAL 34 H 0.15 -0.04 -0.97 -0.55 8.24 6.84 1wktA13 VAL 34 HA 0.12 0.21 0.44 -0.75 4.13 4.15 1wktA13 VAL 34 HB 0.11 -0.17 0.03 -0.04 2.12 2.05 1wktA13 VAL 34 HG13 0.09 0.00 -0.08 -0.04 0.97 0.94 1wktA13 VAL 34 HG23 0.07 0.04 -0.14 -0.04 0.95 0.87 1wktA13 HIS 35 H 0.10 0.41 0.28 -0.55 8.41 8.65 1wktA13 HIS 35 HA -0.13 0.10 0.40 -0.75 4.63 4.24 1wktA13 HIS 35 HB2 -0.31 0.06 0.07 -0.04 3.26 3.04 1wktA13 HIS 35 HB3 -0.11 0.03 -0.04 -0.04 3.20 3.03 1wktA13 HIS 35 HD2 0.14 -0.12 -0.27 -0.04 6.97 6.68 1wktA13 HIS 35 HE1 0.35 -0.06 -0.01 -0.04 7.75 7.99 1wktA13 TRP 36 H 0.11 0.37 0.16 -0.55 7.97 8.06 1wktA13 TRP 36 HA -0.06 0.17 0.84 -0.75 4.62 4.82 1wktA13 TRP 36 HB2 -0.12 0.03 -0.31 -0.04 3.23 2.78 1wktA13 TRP 36 HB3 -0.09 0.04 -0.27 -0.04 3.23 2.87 1wktA13 TRP 36 HD1 -0.56 0.04 -0.56 -0.04 7.22 6.10 1wktA13 TRP 36 HE1 -0.66 0.08 -0.04 -0.04 10.20 9.54 1wktA13 TRP 36 HE3 -0.05 0.07 -0.28 -0.04 7.59 7.30 1wktA13 TRP 36 HZ2 0.05 0.04 -0.00 -0.04 7.44 7.49 1wktA13 TRP 36 HZ3 -0.02 0.01 -0.16 -0.04 7.13 6.93 1wktA13 TRP 36 HH2 0.01 0.03 -0.01 -0.04 7.19 7.17 1wktA13 MET 37 H 0.04 0.70 0.30 -0.55 8.47 8.97 1wktA13 MET 37 HA -0.03 0.22 0.88 -0.75 4.52 4.84 1wktA13 MET 37 HB2 -0.14 -0.02 -0.03 -0.04 2.15 1.91 1wktA13 MET 37 HB3 -0.08 -0.05 0.04 -0.04 2.03 1.89 1wktA13 MET 37 HG2 -0.13 -0.05 -0.18 -0.04 2.63 2.23 1wktA13 MET 37 HG3 -0.11 0.18 -0.11 -0.04 2.56 2.48 1wktA13 MET 37 HE3 -0.25 0.02 -0.21 -0.04 2.10 1.62 1wktA13 VAL 38 H -0.05 0.78 0.09 -0.55 8.24 8.51 1wktA13 VAL 38 HA 0.02 0.21 0.83 -0.75 4.13 4.43 1wktA13 VAL 38 HB -0.06 -0.03 -0.08 -0.04 2.12 1.91 1wktA13 VAL 38 HG13 0.04 0.02 -0.13 -0.04 0.97 0.86 1wktA13 VAL 38 HG23 0.03 -0.01 -0.42 -0.04 0.95 0.51 1wktA13 THR 39 H -0.03 0.74 0.21 -0.55 8.28 8.66 1wktA13 THR 39 HA -0.12 0.04 0.82 -0.75 4.39 4.37 1wktA13 THR 39 HB -0.12 -0.09 0.25 -0.04 4.32 4.32 1wktA13 THR 39 HG23 -0.09 0.05 -0.09 -0.04 1.22 1.05 1wktA13 GLY 40 H -0.40 0.62 0.33 -0.55 8.43 8.44 1wktA13 GLY 40 HA2 -0.65 0.19 0.73 -0.51 4.01 3.77 1wktA13 GLY 40 HA3 -2.14 0.03 0.33 -0.51 4.01 1.72 1wktA13 GLY 41 H -0.24 0.06 0.24 -0.55 8.43 7.96 1wktA13 GLY 41 HA2 -0.06 0.09 0.45 -0.51 4.01 3.98 1wktA13 GLY 41 HA3 -0.06 0.20 0.42 -0.51 4.01 4.06 1wktA13 SER 42 H -0.10 0.53 -0.40 -0.55 8.46 7.95 1wktA13 SER 42 HA -0.01 0.08 0.19 -0.75 4.49 4.00 1wktA13 SER 42 HB2 0.01 0.07 -0.08 -0.04 3.95 3.91 1wktA13 SER 42 HB3 0.00 0.12 -0.35 -0.04 3.93 3.66 1wktA13 THR 43 H 0.00 0.05 0.09 -0.55 8.28 7.88 1wktA13 THR 43 HA -0.01 0.20 0.70 -0.75 4.39 4.53 1wktA13 THR 43 HB 0.00 0.04 0.05 -0.04 4.32 4.37 1wktA13 THR 43 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 1wktA13 ASP 44 H 0.01 0.09 0.10 -0.55 8.40 8.05 1wktA13 ASP 44 HA 0.00 0.09 0.44 -0.75 4.63 4.42 1wktA13 ASP 44 HB2 0.01 0.05 0.22 -0.04 2.71 2.94 1wktA13 ASP 44 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1wktA13 GLY 45 H 0.00 0.53 -0.56 -0.55 8.43 7.86 1wktA13 GLY 45 HA2 0.02 0.10 0.61 -0.51 4.01 4.23 1wktA13 GLY 45 HA3 0.02 0.01 0.22 -0.51 4.01 3.74 1wktA13 LYS 46 H 0.01 0.02 -0.03 -0.55 8.42 7.87 1wktA13 LYS 46 HA 0.00 -0.03 0.37 -0.75 4.32 3.91 1wktA13 LYS 46 HB2 0.03 0.07 -0.25 -0.04 1.87 1.67 1wktA13 LYS 46 HB3 0.02 0.07 0.11 -0.04 1.79 1.95 1wktA13 LYS 46 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 1wktA13 LYS 46 HG3 0.02 0.01 -0.12 -0.04 1.46 1.33 1wktA13 LYS 46 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 1wktA13 LYS 46 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1wktA13 LYS 46 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1wktA13 LYS 46 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1wktA13 GLN 47 H -0.00 0.06 0.14 -0.55 8.47 8.12 1wktA13 GLN 47 HA -0.03 0.15 0.72 -0.75 4.36 4.45 1wktA13 GLN 47 HB2 -0.03 0.09 -0.27 -0.04 2.15 1.89 1wktA13 GLN 47 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 1wktA13 GLN 47 HG2 -0.01 -0.06 0.07 -0.04 2.40 2.37 1wktA13 GLN 47 HG3 -0.01 -0.05 -0.26 -0.04 2.39 2.02 1wktA13 GLN 47 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.91 1wktA13 GLN 47 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 1wktA13 GLY 48 H -0.05 0.78 0.31 -0.55 8.43 8.93 1wktA13 GLY 48 HA2 0.02 -0.03 0.81 -0.51 4.01 4.29 1wktA13 GLY 48 HA3 -0.05 0.11 0.28 -0.51 4.01 3.84 1wktA13 CYS 49 H -0.03 -0.28 0.27 -0.55 8.50 7.91 1wktA13 CYS 49 HA -0.11 0.40 1.10 -0.75 4.58 5.21 1wktA13 CYS 49 HB2 -0.02 -0.26 -0.04 -0.04 2.97 2.61 1wktA13 CYS 49 HB3 -0.06 0.21 -0.14 -0.04 2.97 2.94 1wktA13 ALA 50 H -0.14 0.92 0.36 -0.55 8.40 8.99 1wktA13 ALA 50 HA -0.04 -0.00 1.05 -0.75 4.34 4.60 1wktA13 ALA 50 HB3 -0.28 0.04 -0.14 -0.04 1.41 0.99 1wktA13 THR 51 H 0.07 0.58 0.27 -0.55 8.28 8.65 1wktA13 THR 51 HA -0.21 0.16 0.92 -0.75 4.39 4.50 1wktA13 THR 51 HB -0.12 0.02 0.12 -0.04 4.32 4.30 1wktA13 THR 51 HG23 -1.09 0.00 -0.20 -0.04 1.22 -0.11 1wktA13 ILE 52 H -0.20 0.71 0.36 -0.55 8.25 8.57 1wktA13 ILE 52 HA 0.26 0.18 1.01 -0.75 4.18 4.88 1wktA13 ILE 52 HB -0.05 -0.04 0.14 -0.04 1.89 1.90 1wktA13 ILE 52 HG12 -0.10 -0.01 -0.14 -0.04 1.49 1.21 1wktA13 ILE 52 HG13 -0.14 0.02 0.03 -0.04 1.21 1.08 1wktA13 ILE 52 HG23 0.11 0.02 0.02 -0.04 0.93 1.04 1wktA13 ILE 52 HD13 -0.17 0.00 -0.08 -0.04 0.88 0.59 1wktA13 TRP 53 H 0.39 0.79 0.34 -0.55 7.97 8.95 1wktA13 TRP 53 HA 0.05 0.26 0.92 -0.75 4.62 5.10 1wktA13 TRP 53 HB2 0.05 -0.03 -0.12 -0.04 3.23 3.09 1wktA13 TRP 53 HB3 -0.00 0.03 -0.09 -0.04 3.23 3.14 1wktA13 TRP 53 HD1 -0.03 0.07 -0.81 -0.04 7.22 6.41 1wktA13 TRP 53 HE1 0.00 0.01 -0.22 -0.04 10.20 9.95 1wktA13 TRP 53 HE3 0.08 -0.04 -0.32 -0.04 7.59 7.27 1wktA13 TRP 53 HZ2 0.03 -0.02 -0.10 -0.04 7.44 7.31 1wktA13 TRP 53 HZ3 0.07 0.03 0.02 -0.04 7.13 7.21 1wktA13 TRP 53 HH2 0.05 -0.03 -0.07 -0.04 7.19 7.10 1wktA13 GLU 54 H 0.02 0.64 0.26 -0.55 8.60 8.97 1wktA13 GLU 54 HA 0.07 0.16 0.70 -0.75 4.29 4.47 1wktA13 GLU 54 HB2 -1.08 0.01 0.00 -0.04 2.09 0.98 1wktA13 GLU 54 HB3 -0.27 -0.19 0.16 -0.04 1.99 1.64 1wktA13 GLU 54 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.24 1wktA13 GLU 54 HG3 -0.04 0.25 0.07 -0.04 2.34 2.58 1wktA13 GLY 55 H 0.12 0.48 0.24 -0.55 8.43 8.72 1wktA13 GLY 55 HA2 0.03 0.07 0.52 -0.51 4.01 4.12 1wktA13 GLY 55 HA3 0.03 -0.08 0.18 -0.51 4.01 3.62 1wktA13 SER 56 H 0.03 0.15 0.08 -0.55 8.46 8.18 1wktA13 SER 56 HA 0.06 0.16 0.34 -0.75 4.49 4.29 1wktA13 SER 56 HB2 0.01 -0.03 0.22 -0.04 3.95 4.11 1wktA13 SER 56 HB3 0.03 0.07 0.12 -0.04 3.93 4.11 1wktA13 GLY 57 H 0.02 0.48 -0.04 -0.55 8.43 8.33 1wktA13 GLY 57 HA2 -0.04 0.07 0.26 -0.51 4.01 3.78 1wktA13 GLY 57 HA3 -0.06 0.04 0.29 -0.51 4.01 3.77 1wktA13 CYS 58 H -0.12 -0.02 -0.08 -0.55 8.50 7.73 1wktA13 CYS 58 HA -0.19 0.03 0.17 -0.75 4.58 3.84 1wktA13 CYS 58 HB2 -1.04 -0.01 0.08 -0.04 2.97 1.97 1wktA13 CYS 58 HB3 -0.28 0.17 0.32 -0.04 2.97 3.14 1wktA13 VAL 59 H -0.11 0.09 0.10 -0.55 8.24 7.77 1wktA13 VAL 59 HA -0.22 0.26 0.71 -0.75 4.13 4.13 1wktA13 VAL 59 HB -0.04 -0.02 0.12 -0.04 2.12 2.13 1wktA13 VAL 59 HG13 -0.14 0.02 -0.20 -0.04 0.97 0.61 1wktA13 VAL 59 HG23 -0.04 -0.02 -0.14 -0.04 0.95 0.71 1wktA13 GLY 60 H 0.08 0.16 0.13 -0.55 8.43 8.25 1wktA13 GLY 60 HA2 0.04 0.08 0.32 -0.51 4.01 3.94 1wktA13 GLY 60 HA3 0.04 0.00 0.53 -0.51 4.01 4.07 1wktA13 ARG 61 H -0.12 0.07 0.23 -0.55 8.46 8.08 1wktA13 ARG 61 HA -0.09 0.13 0.52 -0.75 4.34 4.14 1wktA13 ARG 61 HB2 -0.19 0.00 0.12 -0.04 1.90 1.79 1wktA13 ARG 61 HB3 -0.68 -0.02 0.08 -0.04 1.80 1.15 1wktA13 ARG 61 HG2 -0.08 0.05 -0.02 -0.04 1.67 1.58 1wktA13 ARG 61 HG3 -0.06 0.03 0.07 -0.04 1.67 1.67 1wktA13 ARG 61 HD2 -0.07 0.01 0.00 -0.04 3.22 3.12 1wktA13 ARG 61 HD3 -0.30 -0.02 -0.06 -0.04 3.22 2.81 1wktA13 SER 62 H -0.11 0.23 0.21 -0.55 8.46 8.25 1wktA13 SER 62 HA -0.15 0.18 0.97 -0.75 4.49 4.74 1wktA13 SER 62 HB2 -1.09 -0.03 -0.08 -0.04 3.95 2.70 1wktA13 SER 62 HB3 -1.82 0.04 -0.18 -0.04 3.93 1.93 1wktA13 THR 63 H -0.17 0.71 0.31 -0.55 8.28 8.58 1wktA13 THR 63 HA -0.12 0.11 0.71 -0.75 4.39 4.33 1wktA13 THR 63 HB -0.08 0.02 -0.22 -0.04 4.32 4.00 1wktA13 THR 63 HG23 -0.28 -0.01 -0.10 -0.04 1.22 0.79 1wktA13 THR 64 H -0.13 0.18 0.12 -0.55 8.28 7.90 1wktA13 THR 64 HA -0.15 0.22 0.90 -0.75 4.39 4.61 1wktA13 THR 64 HB -0.09 0.02 0.15 -0.04 4.32 4.36 1wktA13 THR 64 HG23 -0.07 -0.02 -0.27 -0.04 1.22 0.82 1wktA13 MET 65 H -0.15 0.60 0.39 -0.55 8.47 8.77 1wktA13 MET 65 HA -0.14 0.10 0.74 -0.75 4.52 4.47 1wktA13 MET 65 HB2 -0.18 -0.00 0.03 -0.04 2.15 1.96 1wktA13 MET 65 HB3 -0.19 -0.02 0.13 -0.04 2.03 1.91 1wktA13 MET 65 HG2 -0.16 0.04 0.00 -0.04 2.63 2.47 1wktA13 MET 65 HG3 -0.19 -0.00 -0.10 -0.04 2.56 2.23 1wktA13 MET 65 HE3 -0.22 -0.03 -0.20 -0.04 2.10 1.61 1wktA13 CYS 66 H -0.10 0.25 0.19 -0.55 8.50 8.29 1wktA13 CYS 66 HA -0.10 0.10 0.98 -0.75 4.58 4.80 1wktA13 CYS 66 HB2 -0.06 0.03 0.06 -0.04 2.97 2.96 1wktA13 CYS 66 HB3 -0.05 0.02 -0.13 -0.04 2.97 2.77 1wktA13 CYS 67 H -0.09 0.68 0.31 -0.55 8.50 8.86 1wktA13 CYS 67 HA -0.07 0.18 0.81 -0.75 4.58 4.75 1wktA13 CYS 67 HB2 -0.11 -0.05 -0.20 -0.04 2.97 2.57 1wktA13 CYS 67 HB3 -0.10 -0.02 0.02 -0.04 2.97 2.83 1wktA13 PRO 68 HA -0.03 -0.06 0.47 -0.51 4.44 4.31 1wktA13 PRO 68 HB2 -0.02 0.21 -0.03 -0.04 2.28 2.40 1wktA13 PRO 68 HB3 -0.02 -0.03 0.13 -0.04 2.02 2.06 1wktA13 PRO 68 HG2 -0.02 0.07 0.04 -0.04 2.03 2.09 1wktA13 PRO 68 HG3 -0.03 -0.00 0.05 -0.04 2.03 2.01 1wktA13 PRO 68 HD2 -0.03 0.14 0.10 -0.04 3.68 3.85 1wktA13 PRO 68 HD3 -0.04 0.15 0.11 -0.04 3.65 3.83 1wktA13 ALA 69 H -0.03 0.04 0.00 -0.55 8.40 7.87 1wktA13 ALA 69 HA -0.06 -0.01 0.68 -0.75 4.34 4.19 1wktA13 ALA 69 HB3 -0.03 0.07 -0.19 -0.04 1.41 1.23 1wktA13 ASN 70 H -0.11 -0.11 -0.12 -0.55 8.53 7.64 1wktA13 ASN 70 HA -0.07 0.20 0.14 -0.75 4.76 4.27 1wktA13 ASN 70 HB2 -0.03 0.12 -0.20 -0.04 2.88 2.73 1wktA13 ASN 70 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.84 1wktA13 ASN 70 HD21 -0.07 0.49 -0.22 -0.04 7.03 7.20 1wktA13 ASN 70 HD22 -0.07 -0.03 -0.11 -0.04 7.74 7.49 1wktA13 THR 71 H -0.04 0.11 -0.22 -0.55 8.28 7.59 1wktA13 THR 71 HA 0.01 0.09 0.47 -0.75 4.39 4.21 1wktA13 THR 71 HB -0.00 0.19 -0.18 -0.04 4.32 4.28 1wktA13 THR 71 HG23 -0.01 -0.01 -0.33 -0.04 1.22 0.83 1wktA13 CYS 72 H 0.04 0.19 0.19 -0.55 8.50 8.38 1wktA13 CYS 72 HA 0.09 0.24 0.91 -0.75 4.58 5.07 1wktA13 CYS 72 HB2 0.07 0.07 0.11 -0.04 2.97 3.17 1wktA13 CYS 72 HB3 0.07 -0.02 0.19 -0.04 2.97 3.17 1wktA13 CYS 73 H 0.13 0.75 0.36 -0.55 8.50 9.19 1wktA13 CYS 73 HA 0.02 0.12 0.75 -0.75 4.58 4.71 1wktA13 CYS 73 HB2 -0.06 -0.04 0.03 -0.04 2.97 2.85 1wktA13 CYS 73 HB3 -0.11 0.06 -0.07 -0.04 2.97 2.81 1wktA13 ASN 74 H -0.21 0.17 0.12 -0.55 8.53 8.06 1wktA13 ASN 74 HA -1.56 0.17 0.80 -0.75 4.76 3.42 1wktA13 ASN 74 HB2 -1.24 -0.03 0.10 -0.04 2.88 1.67 1wktA13 ASN 74 HB3 -0.45 -0.02 0.20 -0.04 2.79 2.49 1wktA13 ASN 74 HD21 -0.32 -0.05 -0.06 -0.04 7.03 6.56 1wktA13 ASN 74 HD22 -0.32 0.01 -0.14 -0.04 7.74 7.25 1wktA13 ILE 75 H -0.58 0.56 -0.06 -0.55 8.25 7.62 1wktA13 ILE 75 HA -0.26 0.11 0.43 -0.75 4.18 3.71 1wktA13 ILE 75 HB -0.19 -0.10 -0.34 -0.04 1.89 1.22 1wktA13 ILE 75 HG12 -0.17 0.00 -0.25 -0.04 1.49 1.03 1wktA13 ILE 75 HG13 -0.20 0.01 -0.18 -0.04 1.21 0.80 1wktA13 ILE 75 HG23 -0.14 0.01 -0.08 -0.04 0.93 0.68 1wktA13 ILE 75 HD13 -0.19 -0.02 -0.41 -0.04 0.88 0.22 1wktA13 ASN 76 H -0.29 0.52 0.12 -0.55 8.53 8.33 1wktA13 ASN 76 HA -0.28 0.14 0.61 -0.75 4.76 4.47 1wktA13 ASN 76 HB2 -0.28 -0.00 0.01 -0.04 2.88 2.57 1wktA13 ASN 76 HB3 -0.21 0.00 0.03 -0.04 2.79 2.57 1wktA13 ASN 76 HD21 -0.15 -0.02 -0.01 -0.04 7.03 6.81 1wktA13 ASN 76 HD22 -0.11 -0.01 -0.01 -0.04 7.74 7.57 1wktA13 THR 77 H -0.25 0.27 0.08 -0.55 8.28 7.82 1wktA13 THR 77 HA -0.26 0.16 0.54 -0.75 4.39 4.08 1wktA13 THR 77 HB -0.48 -0.09 0.14 -0.04 4.32 3.84 1wktA13 THR 77 HG23 -0.30 0.02 -0.31 -0.04 1.22 0.59 1wktA13 GLY 78 H -0.48 0.12 0.10 -0.55 8.43 7.62 1wktA13 GLY 78 HA2 -0.13 0.11 0.46 -0.51 4.01 3.94 1wktA13 GLY 78 HA3 -0.17 0.01 0.29 -0.51 4.01 3.63 1wktA13 PHE 79 H -0.70 0.12 -0.26 -0.55 8.34 6.96 1wktA13 PHE 79 HA 0.01 0.14 0.48 -0.75 4.62 4.48 1wktA13 PHE 79 HB2 0.03 0.10 0.01 -0.04 3.15 3.24 1wktA13 PHE 79 HB3 0.00 0.05 -0.01 -0.04 3.06 3.06 1wktA13 PHE 79 HD2 -0.03 0.16 -0.44 -0.04 7.28 6.93 1wktA13 PHE 79 HE2 -0.06 0.03 -0.34 -0.04 7.38 6.97 1wktA13 PHE 79 HZ -0.14 -0.08 -0.43 -0.04 7.32 6.63 1wktA13 TYR 80 H 0.29 0.12 0.08 -0.55 8.29 8.23 1wktA13 TYR 80 HA 0.03 0.09 0.56 -0.75 4.56 4.48 1wktA13 TYR 80 HB2 0.04 -0.00 0.10 -0.04 3.06 3.15 1wktA13 TYR 80 HB3 0.07 -0.01 0.08 -0.04 2.98 3.08 1wktA13 TYR 80 HD2 0.02 -0.02 -0.20 -0.04 7.15 6.90 1wktA13 TYR 80 HE2 0.01 0.03 -0.04 -0.04 6.85 6.81 1wktA13 ILE 81 H -0.79 0.15 0.17 -0.55 8.25 7.24 1wktA13 ILE 81 HA 0.19 0.08 0.26 -0.75 4.18 3.96 1wktA13 ILE 81 HB -0.03 0.02 -0.07 -0.04 1.89 1.78 1wktA13 ILE 81 HG12 -0.44 -0.01 0.20 -0.04 1.49 1.20 1wktA13 ILE 81 HG13 -0.21 0.08 -0.00 -0.04 1.21 1.04 1wktA13 ILE 81 HG23 -0.08 0.01 -0.20 -0.04 0.93 0.62 1wktA13 ILE 81 HD13 -0.34 -0.00 0.06 -0.04 0.88 0.55 1wktA13 ARG 82 H 0.18 0.52 0.39 -0.55 8.46 9.00 1wktA13 ARG 82 HA 0.18 0.15 0.73 -0.75 4.34 4.65 1wktA13 ARG 82 HB2 0.16 0.10 -0.08 -0.04 1.90 2.03 1wktA13 ARG 82 HB3 0.13 -0.13 -0.32 -0.04 1.80 1.44 1wktA13 ARG 82 HG2 0.20 -0.03 -0.05 -0.04 1.67 1.75 1wktA13 ARG 82 HG3 0.37 -0.02 -0.45 -0.04 1.67 1.53 1wktA13 ARG 82 HD2 0.16 0.10 0.02 -0.04 3.22 3.46 1wktA13 ARG 82 HD3 0.10 -0.11 -0.04 -0.04 3.22 3.13 1wktA13 SER 83 H 0.22 0.40 0.34 -0.55 8.46 8.87 1wktA13 SER 83 HA 0.09 0.12 0.85 -0.75 4.49 4.80 1wktA13 SER 83 HB2 0.18 -0.14 -0.23 -0.04 3.95 3.71 1wktA13 SER 83 HB3 0.03 0.31 -0.19 -0.04 3.93 4.03 1wktA13 TYR 84 H 0.01 0.75 0.40 -0.55 8.29 8.90 1wktA13 TYR 84 HA 0.44 0.08 0.59 -0.75 4.56 4.92 1wktA13 TYR 84 HB2 0.10 0.01 -0.02 -0.04 3.06 3.11 1wktA13 TYR 84 HB3 0.08 0.02 -0.10 -0.04 2.98 2.95 1wktA13 TYR 84 HD2 0.01 -0.07 -0.40 -0.04 7.15 6.65 1wktA13 TYR 84 HE2 -0.09 -0.00 -0.08 -0.04 6.85 6.63 1wktA13 ARG 85 H 0.59 0.70 0.31 -0.55 8.46 9.50 1wktA13 ARG 85 HA 0.20 0.19 0.69 -0.75 4.34 4.68 1wktA13 ARG 85 HB2 0.55 -0.01 0.11 -0.04 1.90 2.51 1wktA13 ARG 85 HB3 0.29 0.04 -0.05 -0.04 1.80 2.04 1wktA13 ARG 85 HG2 0.11 -0.27 0.06 -0.04 1.67 1.53 1wktA13 ARG 85 HG3 0.02 0.21 -0.15 -0.04 1.67 1.70 1wktA13 ARG 85 HD2 -0.16 0.02 -0.12 -0.04 3.22 2.91 1wktA13 ARG 85 HD3 0.16 -0.01 -0.05 -0.04 3.22 3.27 1wktA13 ARG 86 H 0.15 0.54 0.30 -0.55 8.46 8.89 1wktA13 ARG 86 HA -0.10 0.00 0.91 -0.75 4.34 4.40 1wktA13 ARG 86 HB2 -0.62 0.12 0.22 -0.04 1.90 1.59 1wktA13 ARG 86 HB3 -1.09 -0.08 -0.06 -0.04 1.80 0.53 1wktA13 ARG 86 HG2 -0.28 0.07 -0.01 -0.04 1.67 1.41 1wktA13 ARG 86 HG3 -0.99 0.02 -0.06 -0.04 1.67 0.60 1wktA13 ARG 86 HD2 -0.31 -0.02 -0.33 -0.04 3.22 2.53 1wktA13 ARG 86 HD3 -0.37 0.04 -0.17 -0.04 3.22 2.68 1wktA13 VAL 87 H 0.03 0.50 0.49 -0.55 8.24 8.71 1wktA13 VAL 87 HA 0.22 0.22 0.68 -0.75 4.13 4.49 1wktA13 VAL 87 HB 0.06 -0.05 0.04 -0.04 2.12 2.12 1wktA13 VAL 87 HG13 0.05 -0.05 -0.13 -0.04 0.97 0.80 1wktA13 VAL 87 HG23 0.14 0.05 -0.04 -0.04 0.95 1.06 1wktA13 GLU 88 H 0.10 0.24 0.18 -0.55 8.60 8.58 1wktA13 GLU 88 HA 0.30 0.06 0.13 -0.75 4.29 4.03 1wktA13 GLU 88 HB2 0.36 0.02 0.10 -0.04 2.09 2.53 1wktA13 GLU 88 HB3 0.53 0.12 0.09 -0.04 1.99 2.69 1wktA13 GLU 88 HG2 0.14 0.09 0.02 -0.04 2.34 2.55 1wktA13 GLU 88 HG3 0.12 -0.04 0.04 -0.04 2.34 2.41