============================================================================= 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 9.805 1.566 -7.611 -99.200 -91.000 TRP 20 1.040 11.773 3.868 -1.418 -99.200 -91.000 TRP6 20 1.020 11.826 2.900 -3.602 -99.200 -91.000 TRP 24 1.040 6.714 -9.863 0.212 -99.200 -91.000 TRP6 24 1.020 4.609 -10.646 -0.631 -99.200 -91.000 HIS 35 0.900 -3.877 11.486 -1.391 -99.200 -91.000 TRP 36 1.040 -1.398 9.932 -3.919 -99.200 -91.000 TRP6 36 1.020 -2.566 9.807 -6.000 -99.200 -91.000 TRP 53 1.040 -5.298 -4.181 8.636 -99.200 -91.000 TRP6 53 1.020 -3.892 -5.529 7.254 -99.200 -91.000 PHE 79 1.000 -10.786 1.861 6.014 -99.200 -91.000 TYR 80 0.840 -4.515 8.519 9.168 -99.200 -91.000 TYR 84 0.840 3.053 -1.045 3.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wktA17 GLY 1 HA2 0.04 -0.04 0.19 -0.51 4.01 3.69 1wktA17 GLY 1 HA3 0.05 0.01 0.15 -0.51 4.01 3.72 1wktA17 ASP 2 H 0.06 0.15 0.04 -0.55 8.40 8.09 1wktA17 ASP 2 HA 0.10 0.01 0.40 -0.75 4.63 4.39 1wktA17 ASP 2 HB2 0.22 0.04 -0.00 -0.04 2.71 2.93 1wktA17 ASP 2 HB3 0.26 0.22 0.06 -0.04 2.70 3.19 1wktA17 GLY 3 H 0.12 0.60 0.47 -0.55 8.43 9.08 1wktA17 GLY 3 HA2 -0.25 -0.19 0.34 -0.51 4.01 3.40 1wktA17 GLY 3 HA3 -0.03 0.17 0.15 -0.51 4.01 3.79 1wktA17 TYR 4 H -0.22 0.36 0.21 -0.55 8.29 8.08 1wktA17 TYR 4 HA 0.09 0.13 0.45 -0.75 4.56 4.48 1wktA17 TYR 4 HB2 -0.05 -0.01 -0.03 -0.04 3.06 2.92 1wktA17 TYR 4 HB3 0.38 0.21 -0.02 -0.04 2.98 3.50 1wktA17 TYR 4 HD2 -0.02 0.11 -0.29 -0.04 7.15 6.90 1wktA17 TYR 4 HE2 0.04 0.11 -0.13 -0.04 6.85 6.83 1wktA17 LEU 5 H 0.10 0.28 -0.00 -0.55 8.37 8.20 1wktA17 LEU 5 HA -0.05 0.06 0.73 -0.75 4.35 4.34 1wktA17 LEU 5 HB2 -0.06 0.08 -0.24 -0.04 1.64 1.37 1wktA17 LEU 5 HB3 -0.10 -0.01 0.05 -0.04 1.64 1.54 1wktA17 LEU 5 HG -0.08 0.07 -0.02 -0.04 1.64 1.57 1wktA17 LEU 5 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.69 1wktA17 LEU 5 HD23 -0.15 -0.01 -0.20 -0.04 0.89 0.49 1wktA17 ILE 6 H -0.10 0.34 0.04 -0.55 8.25 7.98 1wktA17 ILE 6 HA -0.13 0.18 0.69 -0.75 4.18 4.16 1wktA17 ILE 6 HB -0.58 0.06 -0.19 -0.04 1.89 1.15 1wktA17 ILE 6 HG12 -0.27 -0.10 -0.13 -0.04 1.49 0.95 1wktA17 ILE 6 HG13 -0.41 0.04 -0.35 -0.04 1.21 0.45 1wktA17 ILE 6 HG23 -0.59 -0.01 -0.25 -0.04 0.93 0.03 1wktA17 ILE 6 HD13 -2.06 -0.01 -0.19 -0.04 0.88 -1.43 1wktA17 MET 7 H -0.27 0.24 0.18 -0.55 8.47 8.07 1wktA17 MET 7 HA -0.11 0.08 1.04 -0.75 4.52 4.78 1wktA17 MET 7 HB2 -0.13 0.20 0.00 -0.04 2.15 2.18 1wktA17 MET 7 HB3 -0.25 -0.09 -0.02 -0.04 2.03 1.62 1wktA17 MET 7 HG2 -0.35 -0.08 0.10 -0.04 2.63 2.26 1wktA17 MET 7 HG3 -0.21 0.04 -0.15 -0.04 2.56 2.21 1wktA17 MET 7 HE3 -0.18 0.01 -0.22 -0.04 2.10 1.67 1wktA17 CYS 8 H -0.01 0.82 0.28 -0.55 8.50 9.04 1wktA17 CYS 8 HA -0.05 0.23 0.69 -0.75 4.58 4.69 1wktA17 CYS 8 HB2 -0.03 0.14 -0.14 -0.04 2.97 2.90 1wktA17 CYS 8 HB3 -0.04 -0.20 -0.15 -0.04 2.97 2.54 1wktA17 LYS 9 H 0.01 0.62 0.08 -0.55 8.42 8.57 1wktA17 LYS 9 HA 0.10 -0.08 0.36 -0.75 4.32 3.93 1wktA17 LYS 9 HB2 0.09 -0.04 -0.07 -0.04 1.87 1.81 1wktA17 LYS 9 HB3 0.05 0.17 0.23 -0.04 1.79 2.19 1wktA17 LYS 9 HG2 0.01 -0.09 0.09 -0.04 1.46 1.43 1wktA17 LYS 9 HG3 0.07 -0.06 -0.24 -0.04 1.46 1.20 1wktA17 LYS 9 HD2 0.05 0.05 0.08 -0.04 1.69 1.83 1wktA17 LYS 9 HD3 0.03 0.12 0.06 -0.04 1.68 1.84 1wktA17 LYS 9 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.87 1wktA17 LYS 9 HE3 0.05 -0.05 0.00 -0.04 2.99 2.95 1wktA17 ASN 10 H -0.04 0.07 -0.22 -0.55 8.53 7.79 1wktA17 ASN 10 HA -0.43 0.23 0.68 -0.75 4.76 4.49 1wktA17 ASN 10 HB2 -0.35 -0.07 0.12 -0.04 2.88 2.54 1wktA17 ASN 10 HB3 -0.10 0.13 -0.05 -0.04 2.79 2.73 1wktA17 ASN 10 HD21 -0.11 0.07 -0.07 -0.04 7.03 6.88 1wktA17 ASN 10 HD22 -0.09 -0.06 -0.19 -0.04 7.74 7.36 1wktA17 CYS 11 H -1.03 0.19 0.05 -0.55 8.50 7.15 1wktA17 CYS 11 HA -0.59 0.13 0.18 -0.75 4.58 3.55 1wktA17 CYS 11 HB2 -2.12 0.03 0.03 -0.04 2.97 0.87 1wktA17 CYS 11 HB3 -0.72 -0.01 0.02 -0.04 2.97 2.22 1wktA17 ASP 12 H -0.26 0.06 -0.73 -0.55 8.40 6.92 1wktA17 ASP 12 HA -0.10 0.26 0.57 -0.75 4.63 4.61 1wktA17 ASP 12 HB2 -0.14 0.10 -0.13 -0.04 2.71 2.49 1wktA17 ASP 12 HB3 -0.12 -0.01 -0.02 -0.04 2.70 2.52 1wktA17 PRO 13 HA 0.03 0.08 0.28 -0.51 4.44 4.32 1wktA17 PRO 13 HB2 0.17 0.05 -0.08 -0.04 2.28 2.37 1wktA17 PRO 13 HB3 0.11 0.09 -0.04 -0.04 2.02 2.14 1wktA17 PRO 13 HG2 0.11 0.02 -0.01 -0.04 2.03 2.11 1wktA17 PRO 13 HG3 0.17 0.09 -0.04 -0.04 2.03 2.21 1wktA17 PRO 13 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1wktA17 PRO 13 HD3 0.01 0.28 0.14 -0.04 3.65 4.04 1wktA17 ASN 14 H 0.02 0.06 -0.36 -0.55 8.53 7.70 1wktA17 ASN 14 HA 0.04 0.14 0.39 -0.75 4.76 4.58 1wktA17 ASN 14 HB2 0.02 0.02 0.05 -0.04 2.88 2.93 1wktA17 ASN 14 HB3 -0.00 -0.07 0.06 -0.04 2.79 2.73 1wktA17 ASN 14 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 1wktA17 ASN 14 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 1wktA17 THR 15 H -0.01 0.05 -0.11 -0.55 8.28 7.66 1wktA17 THR 15 HA 0.01 0.23 0.71 -0.75 4.39 4.59 1wktA17 THR 15 HB -0.00 0.05 0.12 -0.04 4.32 4.44 1wktA17 THR 15 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.04 1wktA17 GLY 16 H 0.00 0.31 -0.24 -0.55 8.43 7.95 1wktA17 GLY 16 HA2 -0.03 0.03 0.33 -0.51 4.01 3.83 1wktA17 GLY 16 HA3 -0.03 0.07 0.20 -0.51 4.01 3.74 1wktA17 SER 17 H 0.05 0.08 -0.40 -0.55 8.46 7.64 1wktA17 SER 17 HA 0.08 0.02 0.31 -0.75 4.49 4.15 1wktA17 SER 17 HB2 0.04 0.11 0.44 -0.04 3.95 4.50 1wktA17 SER 17 HB3 0.05 0.00 0.08 -0.04 3.93 4.02 1wktA17 CYS 18 H 0.17 0.16 0.07 -0.55 8.50 8.35 1wktA17 CYS 18 HA -0.09 0.27 0.98 -0.75 4.58 4.99 1wktA17 CYS 18 HB2 -0.04 -0.01 0.01 -0.04 2.97 2.89 1wktA17 CYS 18 HB3 -0.79 -0.01 -0.25 -0.04 2.97 1.87 1wktA17 ASP 19 H -0.15 0.55 0.22 -0.55 8.40 8.48 1wktA17 ASP 19 HA 0.10 0.13 0.84 -0.75 4.63 4.94 1wktA17 ASP 19 HB2 0.03 -0.03 0.06 -0.04 2.71 2.73 1wktA17 ASP 19 HB3 0.01 0.08 0.03 -0.04 2.70 2.78 1wktA17 TRP 20 H 0.38 0.31 -0.01 -0.55 7.97 8.10 1wktA17 TRP 20 HA 0.02 0.09 0.44 -0.75 4.62 4.42 1wktA17 TRP 20 HB2 -0.01 0.01 0.13 -0.04 3.23 3.32 1wktA17 TRP 20 HB3 -0.01 0.01 0.15 -0.04 3.23 3.34 1wktA17 TRP 20 HD1 -0.04 0.23 0.01 -0.04 7.22 7.38 1wktA17 TRP 20 HE1 -0.09 -0.01 0.00 -0.04 10.20 10.06 1wktA17 TRP 20 HE3 -0.06 0.02 -0.03 -0.04 7.59 7.48 1wktA17 TRP 20 HZ2 -0.34 0.05 -0.05 -0.04 7.44 7.06 1wktA17 TRP 20 HZ3 -0.33 0.01 -0.07 -0.04 7.13 6.69 1wktA17 TRP 20 HH2 -1.42 -0.02 -0.09 -0.04 7.19 5.62 1wktA17 LYS 21 H 0.13 0.43 -0.70 -0.55 8.42 7.73 1wktA17 LYS 21 HA 0.13 0.09 0.51 -0.75 4.32 4.31 1wktA17 LYS 21 HB2 0.15 0.02 -0.01 -0.04 1.87 1.99 1wktA17 LYS 21 HB3 0.15 0.13 0.11 -0.04 1.79 2.13 1wktA17 LYS 21 HG2 0.10 -0.03 -0.06 -0.04 1.46 1.43 1wktA17 LYS 21 HG3 0.10 0.03 0.01 -0.04 1.46 1.56 1wktA17 LYS 21 HD2 0.08 -0.11 0.11 -0.04 1.69 1.74 1wktA17 LYS 21 HD3 0.09 0.04 0.05 -0.04 1.68 1.82 1wktA17 LYS 21 HE2 0.06 0.00 0.03 -0.04 2.99 3.04 1wktA17 LYS 21 HE3 0.05 0.00 0.03 -0.04 2.99 3.03 1wktA17 GLN 22 H 0.09 0.08 0.14 -0.55 8.47 8.24 1wktA17 GLN 22 HA 0.09 0.08 0.67 -0.75 4.36 4.44 1wktA17 GLN 22 HB2 0.07 0.04 0.14 -0.04 2.15 2.35 1wktA17 GLN 22 HB3 0.04 -0.02 0.04 -0.04 2.02 2.04 1wktA17 GLN 22 HG2 0.06 -0.16 -0.11 -0.04 2.40 2.14 1wktA17 GLN 22 HG3 0.10 0.02 0.07 -0.04 2.39 2.54 1wktA17 GLN 22 HE21 0.05 -0.03 0.02 -0.04 6.97 6.97 1wktA17 GLN 22 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 1wktA17 ASN 23 H 0.01 -0.03 0.19 -0.55 8.53 8.15 1wktA17 ASN 23 HA -0.47 0.18 0.60 -0.75 4.76 4.31 1wktA17 ASN 23 HB2 -0.46 -0.16 0.06 -0.04 2.88 2.28 1wktA17 ASN 23 HB3 -0.08 0.20 -0.19 -0.04 2.79 2.67 1wktA17 ASN 23 HD21 -0.05 0.33 0.02 -0.04 7.03 7.29 1wktA17 ASN 23 HD22 -0.21 -0.08 0.02 -0.04 7.74 7.43 1wktA17 TRP 24 H 0.14 -0.00 0.14 -0.55 7.97 7.70 1wktA17 TRP 24 HA -0.03 0.15 0.59 -0.75 4.62 4.58 1wktA17 TRP 24 HB2 -0.01 -0.03 0.21 -0.04 3.23 3.36 1wktA17 TRP 24 HB3 -0.01 0.09 0.04 -0.04 3.23 3.31 1wktA17 TRP 24 HD1 0.02 0.02 0.04 -0.04 7.22 7.25 1wktA17 TRP 24 HE1 0.03 0.03 -0.03 -0.04 10.20 10.19 1wktA17 TRP 24 HE3 0.00 0.04 0.08 -0.04 7.59 7.68 1wktA17 TRP 24 HZ2 0.02 0.00 -0.06 -0.04 7.44 7.36 1wktA17 TRP 24 HZ3 0.01 0.16 -0.25 -0.04 7.13 7.02 1wktA17 TRP 24 HH2 0.01 -0.22 -0.15 -0.04 7.19 6.79 1wktA17 ASN 25 H 0.24 0.19 0.23 -0.55 8.53 8.64 1wktA17 ASN 25 HA 0.06 0.04 0.37 -0.75 4.76 4.49 1wktA17 ASN 25 HB2 0.07 0.08 0.04 -0.04 2.88 3.03 1wktA17 ASN 25 HB3 0.03 0.02 0.16 -0.04 2.79 2.96 1wktA17 ASN 25 HD21 0.09 -0.02 -0.17 -0.04 7.03 6.90 1wktA17 ASN 25 HD22 0.07 0.02 -0.00 -0.04 7.74 7.79 1wktA17 THR 26 H -0.05 0.13 -0.05 -0.55 8.28 7.76 1wktA17 THR 26 HA -0.04 0.21 0.68 -0.75 4.39 4.49 1wktA17 THR 26 HB -0.05 -0.09 -0.55 -0.04 4.32 3.58 1wktA17 THR 26 HG23 -0.22 0.04 -0.10 -0.04 1.22 0.90 1wktA17 CYS 27 H -0.05 0.11 -0.03 -0.55 8.50 7.97 1wktA17 CYS 27 HA -0.16 0.21 0.66 -0.75 4.58 4.53 1wktA17 CYS 27 HB2 -0.14 0.02 -0.40 -0.04 2.97 2.40 1wktA17 CYS 27 HB3 -0.09 -0.04 0.06 -0.04 2.97 2.85 1wktA17 VAL 28 H 0.01 0.19 0.16 -0.55 8.24 8.06 1wktA17 VAL 28 HA 0.04 0.08 0.72 -0.75 4.13 4.21 1wktA17 VAL 28 HB 0.25 0.01 0.15 -0.04 2.12 2.49 1wktA17 VAL 28 HG13 0.12 0.01 -0.10 -0.04 0.97 0.96 1wktA17 VAL 28 HG23 0.05 -0.03 0.02 -0.04 0.95 0.95 1wktA17 GLY 29 H 0.04 0.13 0.22 -0.55 8.43 8.28 1wktA17 GLY 29 HA2 0.04 0.11 0.70 -0.51 4.01 4.36 1wktA17 GLY 29 HA3 0.04 -0.02 0.33 -0.51 4.01 3.85 1wktA17 ILE 30 H 0.01 0.76 0.46 -0.55 8.25 8.93 1wktA17 ILE 30 HA 0.00 0.05 0.54 -0.75 4.18 4.02 1wktA17 ILE 30 HB -0.07 0.07 -0.10 -0.04 1.89 1.74 1wktA17 ILE 30 HG12 0.05 0.18 0.08 -0.04 1.49 1.75 1wktA17 ILE 30 HG13 -0.16 -0.10 -0.23 -0.04 1.21 0.69 1wktA17 ILE 30 HG23 -0.10 -0.04 -0.06 -0.04 0.93 0.70 1wktA17 ILE 30 HD13 -0.04 -0.01 -0.26 -0.04 0.88 0.53 1wktA17 GLY 31 H 0.02 0.21 0.19 -0.55 8.43 8.31 1wktA17 GLY 31 HA2 0.11 0.05 0.24 -0.51 4.01 3.90 1wktA17 GLY 31 HA3 0.17 0.14 0.76 -0.51 4.01 4.57 1wktA17 ALA 32 H 0.17 0.11 0.19 -0.55 8.40 8.31 1wktA17 ALA 32 HA 0.08 -0.01 0.43 -0.75 4.34 4.09 1wktA17 ALA 32 HB3 0.06 0.06 0.14 -0.04 1.41 1.63 1wktA17 ASN 33 H 0.10 0.07 0.19 -0.55 8.53 8.34 1wktA17 ASN 33 HA 0.11 0.02 0.33 -0.75 4.76 4.46 1wktA17 ASN 33 HB2 0.10 0.17 0.29 -0.04 2.88 3.39 1wktA17 ASN 33 HB3 0.13 -0.01 0.19 -0.04 2.79 3.05 1wktA17 ASN 33 HD21 0.06 0.43 -0.28 -0.04 7.03 7.20 1wktA17 ASN 33 HD22 0.04 -0.04 -0.12 -0.04 7.74 7.58 1wktA17 VAL 34 H 0.15 -0.15 -0.28 -0.55 8.24 7.40 1wktA17 VAL 34 HA 0.18 0.23 0.48 -0.75 4.13 4.27 1wktA17 VAL 34 HB 0.07 -0.07 -0.00 -0.04 2.12 2.07 1wktA17 VAL 34 HG13 -0.00 0.04 -0.24 -0.04 0.97 0.72 1wktA17 VAL 34 HG23 0.05 -0.00 -0.36 -0.04 0.95 0.60 1wktA17 HIS 35 H 0.29 0.46 0.29 -0.55 8.41 8.90 1wktA17 HIS 35 HA -0.13 0.05 0.29 -0.75 4.63 4.09 1wktA17 HIS 35 HB2 -0.33 0.19 0.35 -0.04 3.26 3.43 1wktA17 HIS 35 HB3 -0.08 0.05 0.12 -0.04 3.20 3.25 1wktA17 HIS 35 HD2 0.20 0.25 -0.05 -0.04 6.97 7.33 1wktA17 HIS 35 HE1 0.31 -0.05 0.00 -0.04 7.75 7.97 1wktA17 TRP 36 H 0.09 0.31 0.08 -0.55 7.97 7.91 1wktA17 TRP 36 HA -0.13 0.23 0.94 -0.75 4.62 4.90 1wktA17 TRP 36 HB2 -0.16 0.17 -0.27 -0.04 3.23 2.93 1wktA17 TRP 36 HB3 -0.14 0.02 -0.32 -0.04 3.23 2.74 1wktA17 TRP 36 HD1 -0.50 0.19 -0.26 -0.04 7.22 6.61 1wktA17 TRP 36 HE1 -1.38 0.05 -0.02 -0.04 10.20 8.81 1wktA17 TRP 36 HE3 -0.11 0.08 -0.51 -0.04 7.59 7.01 1wktA17 TRP 36 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.35 1wktA17 TRP 36 HZ3 -0.06 0.05 -0.19 -0.04 7.13 6.89 1wktA17 TRP 36 HH2 -0.03 0.01 -0.03 -0.04 7.19 7.10 1wktA17 MET 37 H 0.01 0.64 0.24 -0.55 8.47 8.81 1wktA17 MET 37 HA -0.05 0.05 0.91 -0.75 4.52 4.67 1wktA17 MET 37 HB2 -0.06 -0.03 0.01 -0.04 2.15 2.03 1wktA17 MET 37 HB3 -0.03 0.03 0.08 -0.04 2.03 2.08 1wktA17 MET 37 HG2 -0.04 -0.01 -0.11 -0.04 2.63 2.43 1wktA17 MET 37 HG3 -0.04 0.03 -0.13 -0.04 2.56 2.38 1wktA17 MET 37 HE3 0.00 -0.03 -0.28 -0.04 2.10 1.76 1wktA17 VAL 38 H -0.05 0.65 0.18 -0.55 8.24 8.48 1wktA17 VAL 38 HA 0.02 0.17 0.87 -0.75 4.13 4.44 1wktA17 VAL 38 HB -0.05 -0.05 -0.12 -0.04 2.12 1.86 1wktA17 VAL 38 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.70 1wktA17 VAL 38 HG23 0.05 0.01 -0.44 -0.04 0.95 0.53 1wktA17 THR 39 H -0.03 0.48 0.08 -0.55 8.28 8.26 1wktA17 THR 39 HA -0.07 -0.02 0.59 -0.75 4.39 4.13 1wktA17 THR 39 HB -0.06 -0.08 0.05 -0.04 4.32 4.19 1wktA17 THR 39 HG23 -0.07 0.05 -0.03 -0.04 1.22 1.12 1wktA17 GLY 40 H -0.53 0.49 0.22 -0.55 8.43 8.06 1wktA17 GLY 40 HA2 -0.92 0.12 0.46 -0.51 4.01 3.16 1wktA17 GLY 40 HA3 -1.61 -0.10 0.42 -0.51 4.01 2.21 1wktA17 GLY 41 H -0.27 0.16 0.22 -0.55 8.43 7.99 1wktA17 GLY 41 HA2 -0.10 0.08 0.25 -0.51 4.01 3.73 1wktA17 GLY 41 HA3 -0.07 0.09 0.28 -0.51 4.01 3.79 1wktA17 SER 42 H -0.08 -0.07 -0.06 -0.55 8.46 7.70 1wktA17 SER 42 HA -0.01 0.32 0.73 -0.75 4.49 4.78 1wktA17 SER 42 HB2 0.02 0.17 -0.61 -0.04 3.95 3.49 1wktA17 SER 42 HB3 0.01 -0.01 -0.08 -0.04 3.93 3.80 1wktA17 THR 43 H 0.03 0.15 -0.12 -0.55 8.28 7.78 1wktA17 THR 43 HA 0.06 0.04 0.37 -0.75 4.39 4.11 1wktA17 THR 43 HB 0.07 -0.02 -0.37 -0.04 4.32 3.96 1wktA17 THR 43 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.16 1wktA17 ASP 44 H 0.02 0.67 -0.69 -0.55 8.40 7.85 1wktA17 ASP 44 HA 0.05 0.14 0.70 -0.75 4.63 4.78 1wktA17 ASP 44 HB2 0.07 -0.06 -0.01 -0.04 2.71 2.67 1wktA17 ASP 44 HB3 0.02 0.20 -0.00 -0.04 2.70 2.88 1wktA17 GLY 45 H 0.03 0.06 0.11 -0.55 8.43 8.08 1wktA17 GLY 45 HA2 0.01 0.22 0.76 -0.51 4.01 4.49 1wktA17 GLY 45 HA3 0.01 0.01 0.29 -0.51 4.01 3.81 1wktA17 LYS 46 H 0.02 0.01 -0.01 -0.55 8.42 7.88 1wktA17 LYS 46 HA 0.00 0.19 0.77 -0.75 4.32 4.54 1wktA17 LYS 46 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 1wktA17 LYS 46 HB3 0.01 0.07 -0.02 -0.04 1.79 1.81 1wktA17 LYS 46 HG2 0.03 -0.14 0.02 -0.04 1.46 1.33 1wktA17 LYS 46 HG3 0.03 0.05 -0.09 -0.04 1.46 1.41 1wktA17 LYS 46 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1wktA17 LYS 46 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1wktA17 LYS 46 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1wktA17 LYS 46 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 1wktA17 GLN 47 H -0.00 0.13 0.11 -0.55 8.47 8.16 1wktA17 GLN 47 HA -0.02 0.13 0.45 -0.75 4.36 4.17 1wktA17 GLN 47 HB2 -0.02 0.08 -0.40 -0.04 2.15 1.77 1wktA17 GLN 47 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1wktA17 GLN 47 HG2 0.00 -0.04 0.00 -0.04 2.40 2.32 1wktA17 GLN 47 HG3 -0.00 -0.08 -0.34 -0.04 2.39 1.93 1wktA17 GLN 47 HE21 -0.01 0.05 -0.05 -0.04 6.97 6.92 1wktA17 GLN 47 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 1wktA17 GLY 48 H -0.03 0.58 0.27 -0.55 8.43 8.70 1wktA17 GLY 48 HA2 -0.00 -0.17 0.83 -0.51 4.01 4.16 1wktA17 GLY 48 HA3 -0.06 0.09 0.33 -0.51 4.01 3.86 1wktA17 CYS 49 H -0.04 -0.24 0.23 -0.55 8.50 7.91 1wktA17 CYS 49 HA -0.04 0.45 0.99 -0.75 4.58 5.22 1wktA17 CYS 49 HB2 -0.01 -0.10 -0.06 -0.04 2.97 2.76 1wktA17 CYS 49 HB3 -0.03 0.14 -0.25 -0.04 2.97 2.79 1wktA17 ALA 50 H -0.04 0.87 0.20 -0.55 8.40 8.89 1wktA17 ALA 50 HA -0.04 0.02 1.07 -0.75 4.34 4.64 1wktA17 ALA 50 HB3 0.06 0.03 -0.11 -0.04 1.41 1.34 1wktA17 THR 51 H 0.00 0.63 0.31 -0.55 8.28 8.67 1wktA17 THR 51 HA -0.23 0.15 0.85 -0.75 4.39 4.41 1wktA17 THR 51 HB -0.28 0.04 0.13 -0.04 4.32 4.18 1wktA17 THR 51 HG23 -1.15 0.00 -0.20 -0.04 1.22 -0.17 1wktA17 ILE 52 H -0.19 0.66 0.33 -0.55 8.25 8.50 1wktA17 ILE 52 HA 0.21 0.20 0.98 -0.75 4.18 4.83 1wktA17 ILE 52 HB -0.01 -0.02 0.11 -0.04 1.89 1.92 1wktA17 ILE 52 HG12 0.08 -0.04 -0.15 -0.04 1.49 1.33 1wktA17 ILE 52 HG13 -0.03 0.10 0.06 -0.04 1.21 1.30 1wktA17 ILE 52 HG23 0.05 0.01 0.00 -0.04 0.93 0.95 1wktA17 ILE 52 HD13 -0.05 -0.00 -0.08 -0.04 0.88 0.71 1wktA17 TRP 53 H 0.32 0.72 0.28 -0.55 7.97 8.74 1wktA17 TRP 53 HA -0.02 0.24 0.84 -0.75 4.62 4.93 1wktA17 TRP 53 HB2 0.01 -0.05 -0.19 -0.04 3.23 2.96 1wktA17 TRP 53 HB3 -0.04 0.08 -0.18 -0.04 3.23 3.06 1wktA17 TRP 53 HD1 -0.07 0.12 -0.73 -0.04 7.22 6.50 1wktA17 TRP 53 HE1 -0.03 -0.04 -0.19 -0.04 10.20 9.90 1wktA17 TRP 53 HE3 0.03 -0.06 -0.41 -0.04 7.59 7.10 1wktA17 TRP 53 HZ2 -0.00 -0.03 -0.08 -0.04 7.44 7.28 1wktA17 TRP 53 HZ3 -0.02 -0.01 -0.06 -0.04 7.13 7.00 1wktA17 TRP 53 HH2 0.00 -0.05 -0.05 -0.04 7.19 7.05 1wktA17 GLU 54 H 0.02 0.63 0.16 -0.55 8.60 8.87 1wktA17 GLU 54 HA 0.09 0.34 0.59 -0.75 4.29 4.55 1wktA17 GLU 54 HB2 -0.54 0.04 0.11 -0.04 2.09 1.65 1wktA17 GLU 54 HB3 -0.15 -0.22 0.26 -0.04 1.99 1.85 1wktA17 GLU 54 HG2 0.01 0.00 -0.16 -0.04 2.34 2.16 1wktA17 GLU 54 HG3 0.07 0.01 0.08 -0.04 2.34 2.46 1wktA17 GLY 55 H 0.11 0.50 0.19 -0.55 8.43 8.68 1wktA17 GLY 55 HA2 0.04 0.04 0.32 -0.51 4.01 3.89 1wktA17 GLY 55 HA3 0.02 -0.05 0.09 -0.51 4.01 3.56 1wktA17 SER 56 H 0.04 0.13 0.11 -0.55 8.46 8.18 1wktA17 SER 56 HA 0.02 0.09 0.36 -0.75 4.49 4.20 1wktA17 SER 56 HB2 0.02 -0.04 0.17 -0.04 3.95 4.07 1wktA17 SER 56 HB3 0.03 0.05 0.02 -0.04 3.93 3.98 1wktA17 GLY 57 H -0.01 0.27 -0.07 -0.55 8.43 8.08 1wktA17 GLY 57 HA2 -0.05 0.14 0.25 -0.51 4.01 3.84 1wktA17 GLY 57 HA3 -0.08 0.09 0.57 -0.51 4.01 4.07 1wktA17 CYS 58 H -0.18 0.04 -0.19 -0.55 8.50 7.62 1wktA17 CYS 58 HA -0.37 -0.01 0.18 -0.75 4.58 3.63 1wktA17 CYS 58 HB2 -1.60 -0.03 0.10 -0.04 2.97 1.39 1wktA17 CYS 58 HB3 -0.41 0.15 0.33 -0.04 2.97 3.00 1wktA17 VAL 59 H -0.16 0.19 0.06 -0.55 8.24 7.79 1wktA17 VAL 59 HA -0.16 0.23 0.71 -0.75 4.13 4.16 1wktA17 VAL 59 HB -0.04 -0.02 0.11 -0.04 2.12 2.13 1wktA17 VAL 59 HG13 -0.15 0.02 -0.20 -0.04 0.97 0.60 1wktA17 VAL 59 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.68 1wktA17 GLY 60 H 0.08 0.16 0.12 -0.55 8.43 8.25 1wktA17 GLY 60 HA2 0.01 0.07 0.32 -0.51 4.01 3.91 1wktA17 GLY 60 HA3 0.02 0.01 0.52 -0.51 4.01 4.05 1wktA17 ARG 61 H -0.23 0.08 0.21 -0.55 8.46 7.97 1wktA17 ARG 61 HA -0.22 0.12 0.39 -0.75 4.34 3.89 1wktA17 ARG 61 HB2 -0.36 -0.02 0.14 -0.04 1.90 1.62 1wktA17 ARG 61 HB3 -1.36 0.01 0.03 -0.04 1.80 0.44 1wktA17 ARG 61 HG2 -0.19 0.04 0.13 -0.04 1.67 1.61 1wktA17 ARG 61 HG3 -0.14 0.00 0.06 -0.04 1.67 1.55 1wktA17 ARG 61 HD2 -0.06 -0.00 0.02 -0.04 3.22 3.14 1wktA17 ARG 61 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.19 1wktA17 SER 62 H -0.26 0.19 0.23 -0.55 8.46 8.08 1wktA17 SER 62 HA -0.28 0.20 0.96 -0.75 4.49 4.61 1wktA17 SER 62 HB2 -0.86 -0.06 -0.09 -0.04 3.95 2.90 1wktA17 SER 62 HB3 -1.80 0.10 -0.06 -0.04 3.93 2.13 1wktA17 THR 63 H -0.27 0.73 0.26 -0.55 8.28 8.45 1wktA17 THR 63 HA -0.07 0.09 0.80 -0.75 4.39 4.46 1wktA17 THR 63 HB -0.08 0.04 -0.10 -0.04 4.32 4.15 1wktA17 THR 63 HG23 -0.01 0.04 -0.06 -0.04 1.22 1.16 1wktA17 THR 64 H -0.11 0.18 0.11 -0.55 8.28 7.91 1wktA17 THR 64 HA -0.12 0.12 0.61 -0.75 4.39 4.25 1wktA17 THR 64 HB -0.07 0.03 0.15 -0.04 4.32 4.40 1wktA17 THR 64 HG23 -0.05 -0.02 -0.24 -0.04 1.22 0.88 1wktA17 MET 65 H -0.08 0.73 0.40 -0.55 8.47 8.97 1wktA17 MET 65 HA -0.07 0.12 0.74 -0.75 4.52 4.55 1wktA17 MET 65 HB2 -0.07 0.03 0.12 -0.04 2.15 2.18 1wktA17 MET 65 HB3 -0.05 -0.08 0.21 -0.04 2.03 2.07 1wktA17 MET 65 HG2 -0.09 -0.04 -0.09 -0.04 2.63 2.37 1wktA17 MET 65 HG3 -0.07 0.08 -0.15 -0.04 2.56 2.38 1wktA17 MET 65 HE3 -0.12 -0.01 -0.04 -0.04 2.10 1.89 1wktA17 CYS 66 H -0.05 0.25 0.15 -0.55 8.50 8.31 1wktA17 CYS 66 HA -0.03 -0.01 0.84 -0.75 4.58 4.63 1wktA17 CYS 66 HB2 -0.03 0.05 0.08 -0.04 2.97 3.03 1wktA17 CYS 66 HB3 -0.02 0.01 -0.06 -0.04 2.97 2.85 1wktA17 CYS 67 H -0.03 0.51 0.18 -0.55 8.50 8.61 1wktA17 CYS 67 HA -0.02 0.16 0.72 -0.75 4.58 4.68 1wktA17 CYS 67 HB2 -0.03 -0.00 -0.45 -0.04 2.97 2.45 1wktA17 CYS 67 HB3 -0.04 -0.08 0.07 -0.04 2.97 2.88 1wktA17 PRO 68 HA -0.02 -0.12 0.55 -0.51 4.44 4.33 1wktA17 PRO 68 HB2 -0.02 0.15 -0.13 -0.04 2.28 2.25 1wktA17 PRO 68 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.03 1wktA17 PRO 68 HG2 -0.01 0.08 0.02 -0.04 2.03 2.08 1wktA17 PRO 68 HG3 -0.01 -0.04 0.02 -0.04 2.03 1.96 1wktA17 PRO 68 HD2 -0.01 0.16 0.13 -0.04 3.68 3.91 1wktA17 PRO 68 HD3 -0.02 0.10 -0.02 -0.04 3.65 3.67 1wktA17 ALA 69 H -0.03 0.01 -0.02 -0.55 8.40 7.81 1wktA17 ALA 69 HA -0.08 0.10 0.21 -0.75 4.34 3.82 1wktA17 ALA 69 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.27 1wktA17 ASN 70 H -0.12 0.54 -0.18 -0.55 8.53 8.22 1wktA17 ASN 70 HA -0.08 0.08 0.21 -0.75 4.76 4.21 1wktA17 ASN 70 HB2 -0.04 0.16 0.08 -0.04 2.88 3.04 1wktA17 ASN 70 HB3 -0.03 -0.05 0.21 -0.04 2.79 2.88 1wktA17 ASN 70 HD21 -0.03 0.08 -0.02 -0.04 7.03 7.02 1wktA17 ASN 70 HD22 -0.03 -0.04 0.03 -0.04 7.74 7.67 1wktA17 THR 71 H -0.05 0.25 -0.04 -0.55 8.28 7.89 1wktA17 THR 71 HA 0.00 0.10 0.77 -0.75 4.39 4.51 1wktA17 THR 71 HB -0.01 -0.03 -0.01 -0.04 4.32 4.23 1wktA17 THR 71 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 1wktA17 CYS 72 H 0.02 0.19 0.04 -0.55 8.50 8.20 1wktA17 CYS 72 HA 0.08 0.13 0.88 -0.75 4.58 4.92 1wktA17 CYS 72 HB2 -0.03 0.14 0.17 -0.04 2.97 3.20 1wktA17 CYS 72 HB3 0.01 -0.04 0.21 -0.04 2.97 3.10 1wktA17 CYS 73 H 0.16 0.82 0.29 -0.55 8.50 9.21 1wktA17 CYS 73 HA 0.08 0.08 0.75 -0.75 4.58 4.73 1wktA17 CYS 73 HB2 0.00 -0.03 0.13 -0.04 2.97 3.03 1wktA17 CYS 73 HB3 -0.04 0.04 -0.03 -0.04 2.97 2.90 1wktA17 ASN 74 H -0.11 0.14 0.16 -0.55 8.53 8.18 1wktA17 ASN 74 HA -1.50 0.18 0.70 -0.75 4.76 3.39 1wktA17 ASN 74 HB2 -0.97 -0.02 0.09 -0.04 2.88 1.94 1wktA17 ASN 74 HB3 -0.38 -0.04 0.11 -0.04 2.79 2.44 1wktA17 ASN 74 HD21 -0.24 0.01 -0.02 -0.04 7.03 6.74 1wktA17 ASN 74 HD22 -2.45 -0.06 0.01 -0.04 7.74 5.20 1wktA17 ILE 75 H -0.65 0.78 0.24 -0.55 8.25 8.08 1wktA17 ILE 75 HA -0.21 0.08 0.67 -0.75 4.18 3.96 1wktA17 ILE 75 HB -0.21 -0.03 -0.12 -0.04 1.89 1.49 1wktA17 ILE 75 HG12 -0.12 -0.04 -0.23 -0.04 1.49 1.06 1wktA17 ILE 75 HG13 -0.12 0.00 -0.12 -0.04 1.21 0.93 1wktA17 ILE 75 HG23 -0.13 -0.01 -0.19 -0.04 0.93 0.56 1wktA17 ILE 75 HD13 -0.16 0.02 -0.30 -0.04 0.88 0.40 1wktA17 ASN 76 H -0.20 0.32 0.17 -0.55 8.53 8.27 1wktA17 ASN 76 HA -0.18 0.15 0.67 -0.75 4.76 4.65 1wktA17 ASN 76 HB2 -0.16 0.02 -0.01 -0.04 2.88 2.69 1wktA17 ASN 76 HB3 -0.15 -0.02 0.06 -0.04 2.79 2.63 1wktA17 ASN 76 HD21 -0.13 0.01 0.11 -0.04 7.03 6.98 1wktA17 ASN 76 HD22 -0.11 0.02 0.07 -0.04 7.74 7.68 1wktA17 THR 77 H -0.24 0.31 0.13 -0.55 8.28 7.93 1wktA17 THR 77 HA -0.36 0.17 0.51 -0.75 4.39 3.96 1wktA17 THR 77 HB -1.60 -0.09 0.06 -0.04 4.32 2.65 1wktA17 THR 77 HG23 -0.37 0.02 -0.34 -0.04 1.22 0.49 1wktA17 GLY 78 H -0.80 0.12 0.06 -0.55 8.43 7.27 1wktA17 GLY 78 HA2 -0.10 0.20 0.76 -0.51 4.01 4.36 1wktA17 GLY 78 HA3 -0.03 0.01 0.34 -0.51 4.01 3.83 1wktA17 PHE 79 H -0.53 0.10 -0.21 -0.55 8.34 7.15 1wktA17 PHE 79 HA 0.04 0.14 0.57 -0.75 4.62 4.62 1wktA17 PHE 79 HB2 0.05 0.10 0.05 -0.04 3.15 3.30 1wktA17 PHE 79 HB3 0.02 0.06 -0.06 -0.04 3.06 3.05 1wktA17 PHE 79 HD2 -0.01 0.18 -0.37 -0.04 7.28 7.04 1wktA17 PHE 79 HE2 -0.06 0.05 -0.24 -0.04 7.38 7.08 1wktA17 PHE 79 HZ -0.11 0.10 -0.47 -0.04 7.32 6.80 1wktA17 TYR 80 H 0.34 0.12 0.11 -0.55 8.29 8.31 1wktA17 TYR 80 HA 0.04 0.13 0.79 -0.75 4.56 4.77 1wktA17 TYR 80 HB2 0.05 -0.01 0.11 -0.04 3.06 3.17 1wktA17 TYR 80 HB3 0.09 -0.02 0.12 -0.04 2.98 3.13 1wktA17 TYR 80 HD2 0.04 -0.04 0.05 -0.04 7.15 7.15 1wktA17 TYR 80 HE2 0.03 -0.04 0.05 -0.04 6.85 6.85 1wktA17 ILE 81 H 0.01 0.19 0.12 -0.55 8.25 8.01 1wktA17 ILE 81 HA 0.05 0.10 0.60 -0.75 4.18 4.17 1wktA17 ILE 81 HB -0.07 0.01 -0.09 -0.04 1.89 1.70 1wktA17 ILE 81 HG12 -0.03 0.01 0.17 -0.04 1.49 1.60 1wktA17 ILE 81 HG13 -0.05 0.04 -0.01 -0.04 1.21 1.15 1wktA17 ILE 81 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.59 1wktA17 ILE 81 HD13 -0.05 0.02 -0.01 -0.04 0.88 0.79 1wktA17 ARG 82 H -0.04 0.51 0.29 -0.55 8.46 8.67 1wktA17 ARG 82 HA -0.35 0.16 0.79 -0.75 4.34 4.19 1wktA17 ARG 82 HB2 -0.22 0.05 -0.24 -0.04 1.90 1.45 1wktA17 ARG 82 HB3 -0.02 -0.02 -0.47 -0.04 1.80 1.25 1wktA17 ARG 82 HG2 -0.25 -0.03 -0.10 -0.04 1.67 1.25 1wktA17 ARG 82 HG3 0.02 -0.02 -0.17 -0.04 1.67 1.46 1wktA17 ARG 82 HD2 -0.00 -0.12 -0.23 -0.04 3.22 2.83 1wktA17 ARG 82 HD3 -0.06 0.26 0.16 -0.04 3.22 3.54 1wktA17 SER 83 H 0.13 0.45 0.26 -0.55 8.46 8.76 1wktA17 SER 83 HA 0.16 0.31 0.88 -0.75 4.49 5.08 1wktA17 SER 83 HB2 0.15 -0.12 -0.23 -0.04 3.95 3.70 1wktA17 SER 83 HB3 0.09 0.30 -0.04 -0.04 3.93 4.24 1wktA17 TYR 84 H 0.36 0.36 0.26 -0.55 8.29 8.73 1wktA17 TYR 84 HA 0.40 0.21 0.79 -0.75 4.56 5.21 1wktA17 TYR 84 HB2 0.07 -0.04 -0.04 -0.04 3.06 3.01 1wktA17 TYR 84 HB3 0.06 0.04 -0.35 -0.04 2.98 2.70 1wktA17 TYR 84 HD2 -0.00 -0.01 -0.10 -0.04 7.15 7.00 1wktA17 TYR 84 HE2 -0.04 0.00 -0.08 -0.04 6.85 6.69 1wktA17 ARG 85 H 0.27 0.58 0.23 -0.55 8.46 8.99 1wktA17 ARG 85 HA -0.34 0.17 0.56 -0.75 4.34 3.97 1wktA17 ARG 85 HB2 0.07 0.21 -0.06 -0.04 1.90 2.07 1wktA17 ARG 85 HB3 0.41 -0.06 0.09 -0.04 1.80 2.20 1wktA17 ARG 85 HG2 -0.02 -0.04 0.23 -0.04 1.67 1.80 1wktA17 ARG 85 HG3 0.05 0.08 0.13 -0.04 1.67 1.88 1wktA17 ARG 85 HD2 0.16 -0.12 -0.43 -0.04 3.22 2.78 1wktA17 ARG 85 HD3 0.14 0.13 0.09 -0.04 3.22 3.55 1wktA17 ARG 86 H -0.34 0.66 0.22 -0.55 8.46 8.45 1wktA17 ARG 86 HA -0.20 -0.01 0.65 -0.75 4.34 4.03 1wktA17 ARG 86 HB2 -0.53 0.06 0.01 -0.04 1.90 1.41 1wktA17 ARG 86 HB3 -1.26 0.00 -0.01 -0.04 1.80 0.49 1wktA17 ARG 86 HG2 -0.60 -0.17 -0.18 -0.04 1.67 0.68 1wktA17 ARG 86 HG3 -0.37 0.02 -0.11 -0.04 1.67 1.18 1wktA17 ARG 86 HD2 -0.65 0.11 -0.08 -0.04 3.22 2.57 1wktA17 ARG 86 HD3 -2.16 0.05 -0.11 -0.04 3.22 0.96 1wktA17 VAL 87 H -0.06 0.50 0.58 -0.55 8.24 8.72 1wktA17 VAL 87 HA 0.18 0.17 0.51 -0.75 4.13 4.24 1wktA17 VAL 87 HB 0.01 -0.06 0.11 -0.04 2.12 2.15 1wktA17 VAL 87 HG13 0.03 -0.03 -0.15 -0.04 0.97 0.78 1wktA17 VAL 87 HG23 0.10 0.03 -0.01 -0.04 0.95 1.04 1wktA17 GLU 88 H 0.00 0.31 0.17 -0.55 8.60 8.54 1wktA17 GLU 88 HA 0.35 0.20 0.36 -0.75 4.29 4.45 1wktA17 GLU 88 HB2 0.11 0.04 0.07 -0.04 2.09 2.27 1wktA17 GLU 88 HB3 0.12 0.14 -0.19 -0.04 1.99 2.01 1wktA17 GLU 88 HG2 0.04 -0.08 -0.07 -0.04 2.34 2.18 1wktA17 GLU 88 HG3 0.04 0.03 0.00 -0.04 2.34 2.37