============================================================================= 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 9.768 0.348 -7.348 -99.200 -91.000 TRP 20 1.040 12.016 4.459 -2.733 -99.200 -91.000 TRP6 20 1.020 11.827 3.327 -4.829 -99.200 -91.000 TRP 24 1.040 6.932 -8.922 0.160 -99.200 -91.000 TRP6 24 1.020 5.002 -10.279 -0.228 -99.200 -91.000 HIS 35 0.900 -2.542 12.318 -0.115 -99.200 -91.000 TRP 36 1.040 -0.800 10.468 -3.495 -99.200 -91.000 TRP6 36 1.020 -2.207 10.292 -5.420 -99.200 -91.000 TRP 53 1.040 -6.138 -4.427 8.831 -99.200 -91.000 TRP6 53 1.020 -4.298 -5.640 7.892 -99.200 -91.000 PHE 79 1.000 -10.068 1.623 4.598 -99.200 -91.000 TYR 80 0.840 -5.944 8.975 8.004 -99.200 -91.000 TYR 84 0.840 1.461 -0.621 3.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wktA12 GLY 1 HA2 0.08 0.04 0.26 -0.51 4.01 3.87 1wktA12 GLY 1 HA3 0.05 -0.06 0.24 -0.51 4.01 3.73 1wktA12 ASP 2 H 0.04 0.10 0.05 -0.55 8.40 8.05 1wktA12 ASP 2 HA 0.04 -0.06 0.37 -0.75 4.63 4.22 1wktA12 ASP 2 HB2 0.06 -0.03 0.00 -0.04 2.71 2.70 1wktA12 ASP 2 HB3 0.09 0.21 0.03 -0.04 2.70 2.98 1wktA12 GLY 3 H 0.11 0.77 0.28 -0.55 8.43 9.04 1wktA12 GLY 3 HA2 -0.07 0.15 -0.12 -0.51 4.01 3.46 1wktA12 GLY 3 HA3 -0.08 -0.05 0.56 -0.51 4.01 3.94 1wktA12 TYR 4 H -0.42 0.28 0.28 -0.55 8.29 7.87 1wktA12 TYR 4 HA 0.09 0.03 0.32 -0.75 4.56 4.24 1wktA12 TYR 4 HB2 0.06 0.02 0.03 -0.04 3.06 3.14 1wktA12 TYR 4 HB3 0.19 0.17 0.14 -0.04 2.98 3.43 1wktA12 TYR 4 HD2 -0.03 0.05 -0.43 -0.04 7.15 6.69 1wktA12 TYR 4 HE2 -0.01 -0.01 -0.21 -0.04 6.85 6.57 1wktA12 LEU 5 H 0.15 0.29 0.16 -0.55 8.37 8.42 1wktA12 LEU 5 HA -0.05 0.16 0.78 -0.75 4.35 4.48 1wktA12 LEU 5 HB2 -0.10 -0.08 -0.05 -0.04 1.64 1.37 1wktA12 LEU 5 HB3 -0.05 0.01 0.05 -0.04 1.64 1.61 1wktA12 LEU 5 HG -0.07 0.07 -0.25 -0.04 1.64 1.35 1wktA12 LEU 5 HD13 -0.16 -0.00 -0.10 -0.04 0.93 0.63 1wktA12 LEU 5 HD23 -0.14 -0.03 -0.14 -0.04 0.89 0.53 1wktA12 ILE 6 H -0.10 0.45 0.20 -0.55 8.25 8.24 1wktA12 ILE 6 HA -0.13 0.18 0.45 -0.75 4.18 3.93 1wktA12 ILE 6 HB -0.54 0.04 -0.13 -0.04 1.89 1.22 1wktA12 ILE 6 HG12 -0.28 0.09 -0.12 -0.04 1.49 1.14 1wktA12 ILE 6 HG13 -0.32 -0.12 -0.16 -0.04 1.21 0.58 1wktA12 ILE 6 HG23 -1.01 0.02 -0.10 -0.04 0.93 -0.20 1wktA12 ILE 6 HD13 -1.47 -0.01 -0.17 -0.04 0.88 -0.81 1wktA12 MET 7 H -0.05 0.33 0.20 -0.55 8.47 8.41 1wktA12 MET 7 HA -0.04 0.17 1.06 -0.75 4.52 4.96 1wktA12 MET 7 HB2 0.05 0.05 0.12 -0.04 2.15 2.33 1wktA12 MET 7 HB3 0.14 -0.04 0.08 -0.04 2.03 2.16 1wktA12 MET 7 HG2 0.07 -0.03 0.19 -0.04 2.63 2.82 1wktA12 MET 7 HG3 0.08 0.04 -0.14 -0.04 2.56 2.49 1wktA12 MET 7 HE3 0.13 0.01 0.01 -0.04 2.10 2.22 1wktA12 CYS 8 H 0.06 0.75 0.26 -0.55 8.50 9.02 1wktA12 CYS 8 HA 0.01 0.12 0.76 -0.75 4.58 4.72 1wktA12 CYS 8 HB2 0.05 0.06 -0.14 -0.04 2.97 2.90 1wktA12 CYS 8 HB3 -0.02 -0.13 -0.06 -0.04 2.97 2.71 1wktA12 LYS 9 H 0.03 0.10 -0.03 -0.55 8.42 7.97 1wktA12 LYS 9 HA 0.15 0.32 0.65 -0.75 4.32 4.68 1wktA12 LYS 9 HB2 0.03 -0.16 0.07 -0.04 1.87 1.78 1wktA12 LYS 9 HB3 0.06 0.02 -0.02 -0.04 1.79 1.80 1wktA12 LYS 9 HG2 0.07 -0.03 0.03 -0.04 1.46 1.49 1wktA12 LYS 9 HG3 0.11 0.13 -0.00 -0.04 1.46 1.66 1wktA12 LYS 9 HD2 0.08 -0.15 -0.19 -0.04 1.69 1.39 1wktA12 LYS 9 HD3 0.06 0.11 -0.01 -0.04 1.68 1.81 1wktA12 LYS 9 HE2 0.09 0.19 -0.01 -0.04 2.99 3.21 1wktA12 LYS 9 HE3 0.07 -0.00 0.00 -0.04 2.99 3.02 1wktA12 ASN 10 H -0.11 0.10 -0.12 -0.55 8.53 7.85 1wktA12 ASN 10 HA -1.03 0.24 0.55 -0.75 4.76 3.77 1wktA12 ASN 10 HB2 -0.46 -0.05 0.09 -0.04 2.88 2.42 1wktA12 ASN 10 HB3 -0.19 0.16 -0.17 -0.04 2.79 2.54 1wktA12 ASN 10 HD21 -0.14 0.06 -0.10 -0.04 7.03 6.81 1wktA12 ASN 10 HD22 -0.11 0.03 -0.29 -0.04 7.74 7.33 1wktA12 CYS 11 H -1.13 0.22 0.03 -0.55 8.50 7.07 1wktA12 CYS 11 HA -0.57 0.11 0.32 -0.75 4.58 3.69 1wktA12 CYS 11 HB2 -2.32 0.02 0.02 -0.04 2.97 0.65 1wktA12 CYS 11 HB3 -0.74 0.02 -0.00 -0.04 2.97 2.22 1wktA12 ASP 12 H -0.33 0.03 -0.75 -0.55 8.40 6.81 1wktA12 ASP 12 HA -0.11 0.27 0.79 -0.75 4.63 4.82 1wktA12 ASP 12 HB2 -0.16 0.10 -0.12 -0.04 2.71 2.49 1wktA12 ASP 12 HB3 -0.14 -0.01 0.04 -0.04 2.70 2.55 1wktA12 PRO 13 HA 0.04 0.10 0.32 -0.51 4.44 4.38 1wktA12 PRO 13 HB2 0.23 0.09 -0.08 -0.04 2.28 2.48 1wktA12 PRO 13 HB3 0.02 0.02 -0.03 -0.04 2.02 1.99 1wktA12 PRO 13 HG2 0.10 0.05 -0.07 -0.04 2.03 2.06 1wktA12 PRO 13 HG3 0.07 0.07 -0.11 -0.04 2.03 2.02 1wktA12 PRO 13 HD2 -0.02 0.15 0.10 -0.04 3.68 3.87 1wktA12 PRO 13 HD3 -0.05 0.16 -0.18 -0.04 3.65 3.54 1wktA12 ASN 14 H 0.02 -0.00 -0.54 -0.55 8.53 7.46 1wktA12 ASN 14 HA 0.06 0.16 0.63 -0.75 4.76 4.85 1wktA12 ASN 14 HB2 0.03 0.01 0.03 -0.04 2.88 2.91 1wktA12 ASN 14 HB3 0.00 -0.05 0.00 -0.04 2.79 2.70 1wktA12 ASN 14 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 1wktA12 ASN 14 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 1wktA12 THR 15 H -0.01 0.14 -0.16 -0.55 8.28 7.70 1wktA12 THR 15 HA 0.01 0.23 0.71 -0.75 4.39 4.58 1wktA12 THR 15 HB -0.01 0.02 0.12 -0.04 4.32 4.40 1wktA12 THR 15 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 1wktA12 GLY 16 H 0.00 0.30 -0.07 -0.55 8.43 8.12 1wktA12 GLY 16 HA2 0.00 0.16 0.77 -0.51 4.01 4.43 1wktA12 GLY 16 HA3 -0.02 -0.16 0.22 -0.51 4.01 3.54 1wktA12 SER 17 H 0.04 0.17 0.01 -0.55 8.46 8.13 1wktA12 SER 17 HA 0.11 0.16 0.62 -0.75 4.49 4.64 1wktA12 SER 17 HB2 0.07 -0.01 0.17 -0.04 3.95 4.14 1wktA12 SER 17 HB3 0.07 0.06 0.07 -0.04 3.93 4.08 1wktA12 CYS 18 H 0.20 0.34 0.17 -0.55 8.50 8.67 1wktA12 CYS 18 HA 0.03 0.02 0.47 -0.75 4.58 4.35 1wktA12 CYS 18 HB2 -0.19 0.00 -0.03 -0.04 2.97 2.71 1wktA12 CYS 18 HB3 -0.27 0.11 -0.10 -0.04 2.97 2.67 1wktA12 ASP 19 H 0.00 0.39 0.24 -0.55 8.40 8.49 1wktA12 ASP 19 HA 0.17 0.14 0.97 -0.75 4.63 5.15 1wktA12 ASP 19 HB2 0.09 -0.00 0.09 -0.04 2.71 2.84 1wktA12 ASP 19 HB3 0.07 0.07 0.06 -0.04 2.70 2.87 1wktA12 TRP 20 H 0.40 0.28 -0.03 -0.55 7.97 8.08 1wktA12 TRP 20 HA -0.01 0.12 0.47 -0.75 4.62 4.45 1wktA12 TRP 20 HB2 -0.03 0.01 0.14 -0.04 3.23 3.30 1wktA12 TRP 20 HB3 -0.06 0.02 0.17 -0.04 3.23 3.32 1wktA12 TRP 20 HD1 -0.03 0.24 -0.08 -0.04 7.22 7.31 1wktA12 TRP 20 HE1 -0.05 0.03 0.01 -0.04 10.20 10.14 1wktA12 TRP 20 HE3 -0.30 0.02 -0.03 -0.04 7.59 7.23 1wktA12 TRP 20 HZ2 -0.12 0.01 -0.08 -0.04 7.44 7.21 1wktA12 TRP 20 HZ3 -1.58 0.03 -0.10 -0.04 7.13 5.44 1wktA12 TRP 20 HH2 -0.53 -0.01 -0.12 -0.04 7.19 6.49 1wktA12 LYS 21 H 0.10 0.51 -0.42 -0.55 8.42 8.05 1wktA12 LYS 21 HA 0.11 0.14 0.71 -0.75 4.32 4.53 1wktA12 LYS 21 HB2 0.08 -0.01 -0.13 -0.04 1.87 1.77 1wktA12 LYS 21 HB3 0.06 0.07 0.04 -0.04 1.79 1.91 1wktA12 LYS 21 HG2 0.10 -0.02 -0.19 -0.04 1.46 1.31 1wktA12 LYS 21 HG3 0.06 0.02 -0.02 -0.04 1.46 1.48 1wktA12 LYS 21 HD2 0.05 -0.03 0.08 -0.04 1.69 1.75 1wktA12 LYS 21 HD3 0.07 0.04 0.08 -0.04 1.68 1.83 1wktA12 LYS 21 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 1wktA12 LYS 21 HE3 0.05 0.01 0.01 -0.04 2.99 3.01 1wktA12 GLN 22 H 0.07 0.08 0.14 -0.55 8.47 8.22 1wktA12 GLN 22 HA 0.11 -0.00 0.17 -0.75 4.36 3.89 1wktA12 GLN 22 HB2 0.07 0.01 0.15 -0.04 2.15 2.34 1wktA12 GLN 22 HB3 0.05 0.07 0.07 -0.04 2.02 2.17 1wktA12 GLN 22 HG2 0.13 -0.04 -0.03 -0.04 2.40 2.41 1wktA12 GLN 22 HG3 0.12 -0.01 0.04 -0.04 2.39 2.50 1wktA12 GLN 22 HE21 0.09 0.10 -0.08 -0.04 6.97 7.03 1wktA12 GLN 22 HE22 0.05 0.00 -0.04 -0.04 7.69 7.67 1wktA12 ASN 23 H 0.14 -0.11 0.25 -0.55 8.53 8.27 1wktA12 ASN 23 HA -0.01 0.16 0.60 -0.75 4.76 4.75 1wktA12 ASN 23 HB2 0.04 -0.02 0.10 -0.04 2.88 2.96 1wktA12 ASN 23 HB3 -0.14 -0.14 -0.05 -0.04 2.79 2.41 1wktA12 ASN 23 HD21 0.08 0.09 0.06 -0.04 7.03 7.22 1wktA12 ASN 23 HD22 0.04 0.04 -0.01 -0.04 7.74 7.77 1wktA12 TRP 24 H 0.29 -0.10 0.17 -0.55 7.97 7.79 1wktA12 TRP 24 HA 0.06 0.17 0.60 -0.75 4.62 4.70 1wktA12 TRP 24 HB2 0.05 0.00 0.10 -0.04 3.23 3.34 1wktA12 TRP 24 HB3 0.04 -0.02 0.16 -0.04 3.23 3.37 1wktA12 TRP 24 HD1 0.06 0.03 -0.01 -0.04 7.22 7.27 1wktA12 TRP 24 HE1 0.05 0.05 -0.07 -0.04 10.20 10.18 1wktA12 TRP 24 HE3 0.05 0.03 0.02 -0.04 7.59 7.65 1wktA12 TRP 24 HZ2 0.03 -0.02 -0.11 -0.04 7.44 7.30 1wktA12 TRP 24 HZ3 0.04 0.15 -0.13 -0.04 7.13 7.15 1wktA12 TRP 24 HH2 0.03 0.03 -0.29 -0.04 7.19 6.92 1wktA12 ASN 25 H 0.45 0.14 0.09 -0.55 8.53 8.67 1wktA12 ASN 25 HA 0.13 0.01 0.40 -0.75 4.76 4.55 1wktA12 ASN 25 HB2 0.11 -0.07 -0.12 -0.04 2.88 2.76 1wktA12 ASN 25 HB3 0.12 0.21 -0.15 -0.04 2.79 2.92 1wktA12 ASN 25 HD21 0.05 0.10 -0.09 -0.04 7.03 7.04 1wktA12 ASN 25 HD22 0.03 -0.03 -0.13 -0.04 7.74 7.57 1wktA12 THR 26 H 0.10 0.61 -0.00 -0.55 8.28 8.43 1wktA12 THR 26 HA 0.07 -0.01 0.33 -0.75 4.39 4.03 1wktA12 THR 26 HB 0.03 0.07 -0.23 -0.04 4.32 4.15 1wktA12 THR 26 HG23 -0.01 0.04 -0.18 -0.04 1.22 1.03 1wktA12 CYS 27 H -0.01 0.08 0.07 -0.55 8.50 8.09 1wktA12 CYS 27 HA -0.06 0.01 0.36 -0.75 4.58 4.14 1wktA12 CYS 27 HB2 -0.26 -0.01 0.05 -0.04 2.97 2.71 1wktA12 CYS 27 HB3 -0.14 0.00 0.08 -0.04 2.97 2.88 1wktA12 VAL 28 H -0.11 0.28 0.35 -0.55 8.24 8.21 1wktA12 VAL 28 HA -0.07 0.11 0.86 -0.75 4.13 4.27 1wktA12 VAL 28 HB -0.20 0.03 0.21 -0.04 2.12 2.11 1wktA12 VAL 28 HG13 -0.13 -0.01 -0.03 -0.04 0.97 0.76 1wktA12 VAL 28 HG23 -0.05 0.08 -0.01 -0.04 0.95 0.93 1wktA12 GLY 29 H -0.05 0.14 0.20 -0.55 8.43 8.17 1wktA12 GLY 29 HA2 -0.02 0.12 0.74 -0.51 4.01 4.34 1wktA12 GLY 29 HA3 -0.02 0.04 0.34 -0.51 4.01 3.86 1wktA12 ILE 30 H 0.04 0.78 0.36 -0.55 8.25 8.88 1wktA12 ILE 30 HA 0.05 0.12 0.76 -0.75 4.18 4.35 1wktA12 ILE 30 HB 0.11 -0.06 -0.41 -0.04 1.89 1.48 1wktA12 ILE 30 HG12 0.29 -0.06 -0.17 -0.04 1.49 1.52 1wktA12 ILE 30 HG13 0.04 0.12 -0.10 -0.04 1.21 1.23 1wktA12 ILE 30 HG23 0.11 -0.00 -0.17 -0.04 0.93 0.82 1wktA12 ILE 30 HD13 -0.24 -0.04 -0.37 -0.04 0.88 0.19 1wktA12 GLY 31 H 0.08 0.33 0.22 -0.55 8.43 8.51 1wktA12 GLY 31 HA2 0.12 0.11 0.20 -0.51 4.01 3.94 1wktA12 GLY 31 HA3 0.10 0.09 0.68 -0.51 4.01 4.38 1wktA12 ALA 32 H 0.11 0.15 0.17 -0.55 8.40 8.29 1wktA12 ALA 32 HA 0.07 0.00 0.43 -0.75 4.34 4.09 1wktA12 ALA 32 HB3 0.06 0.06 -0.02 -0.04 1.41 1.47 1wktA12 ASN 33 H 0.10 0.11 0.12 -0.55 8.53 8.31 1wktA12 ASN 33 HA 0.15 0.03 0.29 -0.75 4.76 4.47 1wktA12 ASN 33 HB2 0.10 0.20 0.13 -0.04 2.88 3.27 1wktA12 ASN 33 HB3 0.14 -0.00 0.20 -0.04 2.79 3.09 1wktA12 ASN 33 HD21 0.07 0.02 -0.01 -0.04 7.03 7.06 1wktA12 ASN 33 HD22 0.05 -0.01 -0.03 -0.04 7.74 7.71 1wktA12 VAL 34 H 0.14 -0.05 -0.93 -0.55 8.24 6.85 1wktA12 VAL 34 HA 0.17 0.21 0.60 -0.75 4.13 4.36 1wktA12 VAL 34 HB 0.10 -0.08 -0.07 -0.04 2.12 2.03 1wktA12 VAL 34 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 1wktA12 VAL 34 HG23 0.09 0.05 -0.12 -0.04 0.95 0.93 1wktA12 HIS 35 H 0.22 0.34 0.18 -0.55 8.41 8.61 1wktA12 HIS 35 HA -0.20 0.10 0.17 -0.75 4.63 3.95 1wktA12 HIS 35 HB2 -0.38 -0.02 -0.01 -0.04 3.26 2.81 1wktA12 HIS 35 HB3 -0.11 0.09 0.09 -0.04 3.20 3.23 1wktA12 HIS 35 HD2 0.14 0.07 -0.36 -0.04 6.97 6.78 1wktA12 HIS 35 HE1 0.25 -0.05 -0.02 -0.04 7.75 7.89 1wktA12 TRP 36 H 0.07 0.35 0.16 -0.55 7.97 8.00 1wktA12 TRP 36 HA -0.12 0.15 0.83 -0.75 4.62 4.72 1wktA12 TRP 36 HB2 -0.14 0.02 -0.30 -0.04 3.23 2.77 1wktA12 TRP 36 HB3 -0.12 0.04 -0.23 -0.04 3.23 2.87 1wktA12 TRP 36 HD1 -0.58 0.13 -0.61 -0.04 7.22 6.12 1wktA12 TRP 36 HE1 -0.83 0.06 -0.07 -0.04 10.20 9.32 1wktA12 TRP 36 HE3 -0.10 0.07 -0.31 -0.04 7.59 7.21 1wktA12 TRP 36 HZ2 -0.06 0.03 -0.04 -0.04 7.44 7.33 1wktA12 TRP 36 HZ3 -0.06 0.02 -0.21 -0.04 7.13 6.83 1wktA12 TRP 36 HH2 -0.04 0.02 -0.04 -0.04 7.19 7.09 1wktA12 MET 37 H 0.04 0.77 0.30 -0.55 8.47 9.04 1wktA12 MET 37 HA -0.07 0.21 0.90 -0.75 4.52 4.80 1wktA12 MET 37 HB2 -0.20 -0.02 -0.05 -0.04 2.15 1.84 1wktA12 MET 37 HB3 -0.12 -0.05 0.04 -0.04 2.03 1.86 1wktA12 MET 37 HG2 -0.19 -0.07 -0.17 -0.04 2.63 2.17 1wktA12 MET 37 HG3 -0.17 0.14 -0.07 -0.04 2.56 2.42 1wktA12 MET 37 HE3 -0.41 0.02 -0.18 -0.04 2.10 1.49 1wktA12 VAL 38 H -0.07 0.76 0.23 -0.55 8.24 8.60 1wktA12 VAL 38 HA -0.02 0.23 1.06 -0.75 4.13 4.65 1wktA12 VAL 38 HB -0.06 -0.01 -0.03 -0.04 2.12 1.99 1wktA12 VAL 38 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 1wktA12 VAL 38 HG23 0.02 -0.02 -0.31 -0.04 0.95 0.60 1wktA12 THR 39 H -0.07 0.60 0.27 -0.55 8.28 8.53 1wktA12 THR 39 HA -0.16 0.24 0.92 -0.75 4.39 4.64 1wktA12 THR 39 HB -0.12 -0.07 -0.16 -0.04 4.32 3.94 1wktA12 THR 39 HG23 -0.11 0.01 -0.02 -0.04 1.22 1.05 1wktA12 GLY 40 H -0.50 0.51 0.21 -0.55 8.43 8.11 1wktA12 GLY 40 HA2 -0.21 -0.07 -0.07 -0.51 4.01 3.14 1wktA12 GLY 40 HA3 -0.19 0.18 0.39 -0.51 4.01 3.87 1wktA12 GLY 41 H -0.11 0.21 0.05 -0.55 8.43 8.03 1wktA12 GLY 41 HA2 0.04 0.05 0.22 -0.51 4.01 3.82 1wktA12 GLY 41 HA3 0.05 0.14 0.52 -0.51 4.01 4.21 1wktA12 SER 42 H -0.04 0.06 -0.15 -0.55 8.46 7.78 1wktA12 SER 42 HA 0.02 0.17 0.59 -0.75 4.49 4.52 1wktA12 SER 42 HB2 -0.00 0.04 -0.05 -0.04 3.95 3.90 1wktA12 SER 42 HB3 -0.01 0.24 -0.51 -0.04 3.93 3.62 1wktA12 THR 43 H -0.01 0.10 -0.15 -0.55 8.28 7.67 1wktA12 THR 43 HA 0.00 0.11 0.26 -0.75 4.39 4.01 1wktA12 THR 43 HB 0.00 0.01 0.11 -0.04 4.32 4.40 1wktA12 THR 43 HG23 0.01 0.03 0.07 -0.04 1.22 1.30 1wktA12 ASP 44 H -0.01 0.40 0.25 -0.55 8.40 8.50 1wktA12 ASP 44 HA -0.02 0.14 0.43 -0.75 4.63 4.42 1wktA12 ASP 44 HB2 -0.01 0.16 -0.15 -0.04 2.71 2.67 1wktA12 ASP 44 HB3 -0.01 0.05 -0.04 -0.04 2.70 2.67 1wktA12 GLY 45 H -0.02 0.11 0.15 -0.55 8.43 8.13 1wktA12 GLY 45 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 1wktA12 GLY 45 HA3 -0.00 0.18 0.23 -0.51 4.01 3.90 1wktA12 LYS 46 H -0.02 -0.04 -0.19 -0.55 8.42 7.62 1wktA12 LYS 46 HA 0.01 0.22 0.68 -0.75 4.32 4.47 1wktA12 LYS 46 HB2 -0.02 -0.09 0.05 -0.04 1.87 1.78 1wktA12 LYS 46 HB3 0.01 0.04 0.18 -0.04 1.79 1.98 1wktA12 LYS 46 HG2 0.01 0.15 -0.13 -0.04 1.46 1.46 1wktA12 LYS 46 HG3 -0.00 0.02 -0.37 -0.04 1.46 1.08 1wktA12 LYS 46 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1wktA12 LYS 46 HD3 0.03 0.04 0.07 -0.04 1.68 1.78 1wktA12 LYS 46 HE2 0.02 -0.03 0.05 -0.04 2.99 2.99 1wktA12 LYS 46 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 1wktA12 GLN 47 H -0.01 0.11 -0.08 -0.55 8.47 7.94 1wktA12 GLN 47 HA -0.04 0.12 0.60 -0.75 4.36 4.28 1wktA12 GLN 47 HB2 -0.03 0.05 -0.09 -0.04 2.15 2.04 1wktA12 GLN 47 HB3 -0.02 -0.07 0.08 -0.04 2.02 1.97 1wktA12 GLN 47 HG2 -0.01 0.01 -0.07 -0.04 2.40 2.29 1wktA12 GLN 47 HG3 -0.01 -0.03 -0.38 -0.04 2.39 1.92 1wktA12 GLN 47 HE21 -0.02 -0.04 -0.16 -0.04 6.97 6.70 1wktA12 GLN 47 HE22 -0.02 0.05 -0.09 -0.04 7.69 7.60 1wktA12 GLY 48 H -0.05 0.48 0.22 -0.55 8.43 8.53 1wktA12 GLY 48 HA2 -0.02 0.11 0.24 -0.51 4.01 3.82 1wktA12 GLY 48 HA3 -0.05 -0.11 0.40 -0.51 4.01 3.74 1wktA12 CYS 49 H -0.10 -0.27 0.23 -0.55 8.50 7.82 1wktA12 CYS 49 HA -0.11 0.34 1.09 -0.75 4.58 5.14 1wktA12 CYS 49 HB2 -0.07 -0.13 -0.07 -0.04 2.97 2.67 1wktA12 CYS 49 HB3 -0.09 0.21 -0.24 -0.04 2.97 2.81 1wktA12 ALA 50 H -0.13 0.92 0.34 -0.55 8.40 8.98 1wktA12 ALA 50 HA -0.08 0.16 0.85 -0.75 4.34 4.52 1wktA12 ALA 50 HB3 -0.17 0.02 -0.14 -0.04 1.41 1.08 1wktA12 THR 51 H -0.05 0.73 0.25 -0.55 8.28 8.66 1wktA12 THR 51 HA -0.33 0.19 1.04 -0.75 4.39 4.54 1wktA12 THR 51 HB -0.46 -0.00 0.19 -0.04 4.32 4.01 1wktA12 THR 51 HG23 -1.18 0.01 -0.11 -0.04 1.22 -0.10 1wktA12 ILE 52 H -0.25 0.67 0.39 -0.55 8.25 8.50 1wktA12 ILE 52 HA 0.21 0.13 1.01 -0.75 4.18 4.78 1wktA12 ILE 52 HB 0.09 -0.07 0.11 -0.04 1.89 1.98 1wktA12 ILE 52 HG12 -0.11 -0.00 -0.12 -0.04 1.49 1.22 1wktA12 ILE 52 HG13 -0.10 0.05 -0.05 -0.04 1.21 1.06 1wktA12 ILE 52 HG23 0.15 0.03 -0.01 -0.04 0.93 1.06 1wktA12 ILE 52 HD13 -0.14 -0.01 -0.09 -0.04 0.88 0.61 1wktA12 TRP 53 H 0.43 0.80 0.37 -0.55 7.97 9.02 1wktA12 TRP 53 HA -0.10 0.26 1.02 -0.75 4.62 5.04 1wktA12 TRP 53 HB2 0.02 -0.13 -0.00 -0.04 3.23 3.08 1wktA12 TRP 53 HB3 -0.01 0.11 0.03 -0.04 3.23 3.32 1wktA12 TRP 53 HD1 -0.07 0.15 -0.66 -0.04 7.22 6.60 1wktA12 TRP 53 HE1 -0.04 0.03 -0.25 -0.04 10.20 9.90 1wktA12 TRP 53 HE3 0.04 -0.06 -0.26 -0.04 7.59 7.26 1wktA12 TRP 53 HZ2 -0.01 0.02 -0.09 -0.04 7.44 7.32 1wktA12 TRP 53 HZ3 0.02 -0.03 -0.11 -0.04 7.13 6.98 1wktA12 TRP 53 HH2 0.01 -0.01 -0.06 -0.04 7.19 7.09 1wktA12 GLU 54 H 0.15 0.65 0.28 -0.55 8.60 9.14 1wktA12 GLU 54 HA 0.30 0.32 0.70 -0.75 4.29 4.86 1wktA12 GLU 54 HB2 0.21 -0.00 0.14 -0.04 2.09 2.40 1wktA12 GLU 54 HB3 0.09 -0.18 0.32 -0.04 1.99 2.18 1wktA12 GLU 54 HG2 0.12 -0.06 0.06 -0.04 2.34 2.43 1wktA12 GLU 54 HG3 0.13 0.01 -0.20 -0.04 2.34 2.23 1wktA12 GLY 55 H 0.17 0.42 0.17 -0.55 8.43 8.64 1wktA12 GLY 55 HA2 0.07 0.05 0.23 -0.51 4.01 3.85 1wktA12 GLY 55 HA3 0.02 -0.01 0.03 -0.51 4.01 3.55 1wktA12 SER 56 H 0.02 0.13 -0.01 -0.55 8.46 8.06 1wktA12 SER 56 HA 0.05 0.21 0.31 -0.75 4.49 4.29 1wktA12 SER 56 HB2 0.00 -0.01 0.19 -0.04 3.95 4.09 1wktA12 SER 56 HB3 0.03 0.06 0.17 -0.04 3.93 4.15 1wktA12 GLY 57 H -0.04 0.43 -0.43 -0.55 8.43 7.85 1wktA12 GLY 57 HA2 -0.14 0.05 0.18 -0.51 4.01 3.59 1wktA12 GLY 57 HA3 -0.12 0.20 0.51 -0.51 4.01 4.09 1wktA12 CYS 58 H -0.29 0.15 -0.02 -0.55 8.50 7.79 1wktA12 CYS 58 HA -1.93 0.02 0.18 -0.75 4.58 2.10 1wktA12 CYS 58 HB2 -1.91 0.02 0.05 -0.04 2.97 1.08 1wktA12 CYS 58 HB3 -1.27 -0.03 -0.07 -0.04 2.97 1.55 1wktA12 VAL 59 H -0.28 0.03 -0.31 -0.55 8.24 7.13 1wktA12 VAL 59 HA -0.13 0.20 0.56 -0.75 4.13 4.01 1wktA12 VAL 59 HB -0.04 -0.07 0.12 -0.04 2.12 2.09 1wktA12 VAL 59 HG13 -0.13 0.07 -0.11 -0.04 0.97 0.76 1wktA12 VAL 59 HG23 -0.06 -0.00 -0.21 -0.04 0.95 0.63 1wktA12 GLY 60 H 0.05 0.18 0.12 -0.55 8.43 8.23 1wktA12 GLY 60 HA2 0.05 0.07 0.32 -0.51 4.01 3.94 1wktA12 GLY 60 HA3 0.08 -0.02 0.58 -0.51 4.01 4.15 1wktA12 ARG 61 H 0.00 0.06 0.23 -0.55 8.46 8.20 1wktA12 ARG 61 HA -0.11 0.12 0.63 -0.75 4.34 4.22 1wktA12 ARG 61 HB2 -0.12 0.02 0.14 -0.04 1.90 1.90 1wktA12 ARG 61 HB3 -0.38 -0.05 0.09 -0.04 1.80 1.42 1wktA12 ARG 61 HG2 -0.81 0.05 -0.14 -0.04 1.67 0.73 1wktA12 ARG 61 HG3 -0.26 0.02 0.14 -0.04 1.67 1.53 1wktA12 ARG 61 HD2 -0.07 0.01 0.02 -0.04 3.22 3.13 1wktA12 ARG 61 HD3 -0.12 -0.06 -0.04 -0.04 3.22 2.97 1wktA12 SER 62 H -0.32 0.23 0.23 -0.55 8.46 8.06 1wktA12 SER 62 HA -0.65 0.18 0.59 -0.75 4.49 3.86 1wktA12 SER 62 HB2 -1.00 0.05 0.06 -0.04 3.95 3.01 1wktA12 SER 62 HB3 -1.70 0.01 -0.03 -0.04 3.93 2.18 1wktA12 THR 63 H -0.38 0.69 0.35 -0.55 8.28 8.39 1wktA12 THR 63 HA -0.18 0.15 0.43 -0.75 4.39 4.03 1wktA12 THR 63 HB 0.17 -0.01 -0.08 -0.04 4.32 4.36 1wktA12 THR 63 HG23 0.08 -0.01 -0.15 -0.04 1.22 1.10 1wktA12 THR 64 H -0.11 0.21 0.02 -0.55 8.28 7.85 1wktA12 THR 64 HA -0.17 0.19 0.88 -0.75 4.39 4.52 1wktA12 THR 64 HB -0.10 -0.01 0.04 -0.04 4.32 4.21 1wktA12 THR 64 HG23 -0.17 0.00 -0.12 -0.04 1.22 0.89 1wktA12 MET 65 H -0.12 0.60 0.21 -0.55 8.47 8.62 1wktA12 MET 65 HA -0.08 0.10 0.54 -0.75 4.52 4.33 1wktA12 MET 65 HB2 -0.08 -0.02 0.01 -0.04 2.15 2.02 1wktA12 MET 65 HB3 -0.13 -0.03 0.03 -0.04 2.03 1.87 1wktA12 MET 65 HG2 -0.08 0.01 -0.00 -0.04 2.63 2.52 1wktA12 MET 65 HG3 -0.12 0.01 -0.09 -0.04 2.56 2.31 1wktA12 MET 65 HE3 -0.09 0.01 -0.04 -0.04 2.10 1.94 1wktA12 CYS 66 H -0.07 0.26 0.20 -0.55 8.50 8.34 1wktA12 CYS 66 HA -0.09 0.11 1.02 -0.75 4.58 4.87 1wktA12 CYS 66 HB2 -0.05 0.03 0.06 -0.04 2.97 2.96 1wktA12 CYS 66 HB3 -0.05 -0.02 -0.12 -0.04 2.97 2.73 1wktA12 CYS 67 H -0.08 0.56 0.27 -0.55 8.50 8.70 1wktA12 CYS 67 HA -0.06 0.21 0.88 -0.75 4.58 4.85 1wktA12 CYS 67 HB2 -0.10 -0.05 -0.25 -0.04 2.97 2.53 1wktA12 CYS 67 HB3 -0.09 -0.03 0.05 -0.04 2.97 2.85 1wktA12 PRO 68 HA -0.04 -0.03 0.51 -0.51 4.44 4.37 1wktA12 PRO 68 HB2 -0.03 0.08 -0.02 -0.04 2.28 2.26 1wktA12 PRO 68 HB3 -0.03 -0.06 0.12 -0.04 2.02 2.01 1wktA12 PRO 68 HG2 -0.02 0.11 0.05 -0.04 2.03 2.13 1wktA12 PRO 68 HG3 -0.03 0.02 0.03 -0.04 2.03 2.01 1wktA12 PRO 68 HD2 -0.03 0.14 0.21 -0.04 3.68 3.96 1wktA12 PRO 68 HD3 -0.04 0.23 0.08 -0.04 3.65 3.89 1wktA12 ALA 69 H -0.04 -0.02 -0.00 -0.55 8.40 7.79 1wktA12 ALA 69 HA -0.10 0.17 -0.12 -0.75 4.34 3.54 1wktA12 ALA 69 HB3 -0.05 -0.01 -0.12 -0.04 1.41 1.18 1wktA12 ASN 70 H -0.07 0.45 0.35 -0.55 8.53 8.71 1wktA12 ASN 70 HA -0.05 0.05 0.51 -0.75 4.76 4.52 1wktA12 ASN 70 HB2 -0.02 -0.01 0.16 -0.04 2.88 2.97 1wktA12 ASN 70 HB3 -0.03 0.18 0.26 -0.04 2.79 3.15 1wktA12 ASN 70 HD21 -0.02 -0.13 -0.25 -0.04 7.03 6.58 1wktA12 ASN 70 HD22 -0.02 0.11 -0.56 -0.04 7.74 7.23 1wktA12 THR 71 H -0.05 0.34 0.28 -0.55 8.28 8.30 1wktA12 THR 71 HA -0.01 0.14 0.89 -0.75 4.39 4.66 1wktA12 THR 71 HB -0.03 -0.01 0.11 -0.04 4.32 4.35 1wktA12 THR 71 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 1wktA12 CYS 72 H 0.01 0.21 0.22 -0.55 8.50 8.40 1wktA12 CYS 72 HA 0.05 0.16 0.95 -0.75 4.58 5.00 1wktA12 CYS 72 HB2 -0.02 0.09 0.15 -0.04 2.97 3.14 1wktA12 CYS 72 HB3 0.01 -0.02 0.23 -0.04 2.97 3.15 1wktA12 CYS 73 H 0.11 0.80 0.33 -0.55 8.50 9.20 1wktA12 CYS 73 HA 0.04 0.12 0.81 -0.75 4.58 4.79 1wktA12 CYS 73 HB2 -0.06 0.01 0.04 -0.04 2.97 2.92 1wktA12 CYS 73 HB3 -0.08 0.00 -0.06 -0.04 2.97 2.79 1wktA12 ASN 74 H -0.15 0.17 0.11 -0.55 8.53 8.12 1wktA12 ASN 74 HA -1.30 0.19 0.66 -0.75 4.76 3.55 1wktA12 ASN 74 HB2 -0.92 0.01 0.04 -0.04 2.88 1.97 1wktA12 ASN 74 HB3 -0.38 -0.02 0.17 -0.04 2.79 2.51 1wktA12 ASN 74 HD21 -1.91 0.36 0.08 -0.04 7.03 5.53 1wktA12 ASN 74 HD22 -0.51 -0.01 -0.20 -0.04 7.74 6.98 1wktA12 ILE 75 H -0.62 0.49 -0.25 -0.55 8.25 7.32 1wktA12 ILE 75 HA -0.29 0.04 0.39 -0.75 4.18 3.57 1wktA12 ILE 75 HB -0.22 -0.11 -0.44 -0.04 1.89 1.08 1wktA12 ILE 75 HG12 -0.19 0.02 -0.29 -0.04 1.49 0.99 1wktA12 ILE 75 HG13 -0.21 -0.01 -0.19 -0.04 1.21 0.76 1wktA12 ILE 75 HG23 -0.17 0.02 -0.09 -0.04 0.93 0.65 1wktA12 ILE 75 HD13 -0.20 0.01 -0.45 -0.04 0.88 0.19 1wktA12 ASN 76 H -0.33 0.51 -0.28 -0.55 8.53 7.89 1wktA12 ASN 76 HA -0.27 0.13 0.44 -0.75 4.76 4.31 1wktA12 ASN 76 HB2 -0.22 -0.05 0.08 -0.04 2.88 2.65 1wktA12 ASN 76 HB3 -0.16 0.05 0.11 -0.04 2.79 2.74 1wktA12 ASN 76 HD21 -0.12 0.02 0.07 -0.04 7.03 6.96 1wktA12 ASN 76 HD22 -0.25 -0.04 0.02 -0.04 7.74 7.44 1wktA12 THR 77 H -0.45 0.08 -0.14 -0.55 8.28 7.22 1wktA12 THR 77 HA -0.30 0.09 0.52 -0.75 4.39 3.94 1wktA12 THR 77 HB -1.43 -0.15 0.05 -0.04 4.32 2.75 1wktA12 THR 77 HG23 -0.22 -0.00 -0.01 -0.04 1.22 0.95 1wktA12 GLY 78 H -0.23 0.05 0.12 -0.55 8.43 7.83 1wktA12 GLY 78 HA2 -0.08 0.14 0.41 -0.51 4.01 3.96 1wktA12 GLY 78 HA3 -0.02 -0.03 0.30 -0.51 4.01 3.76 1wktA12 PHE 79 H -0.46 -0.06 -0.22 -0.55 8.34 7.06 1wktA12 PHE 79 HA 0.03 0.14 0.74 -0.75 4.62 4.77 1wktA12 PHE 79 HB2 0.02 0.09 0.07 -0.04 3.15 3.29 1wktA12 PHE 79 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 1wktA12 PHE 79 HD2 -0.02 0.14 -0.16 -0.04 7.28 7.20 1wktA12 PHE 79 HE2 -0.07 -0.00 -0.24 -0.04 7.38 7.02 1wktA12 PHE 79 HZ -0.11 -0.04 -0.14 -0.04 7.32 6.99 1wktA12 TYR 80 H 0.24 0.05 0.11 -0.55 8.29 8.14 1wktA12 TYR 80 HA -0.09 0.21 0.71 -0.75 4.56 4.64 1wktA12 TYR 80 HB2 0.00 0.01 0.09 -0.04 3.06 3.12 1wktA12 TYR 80 HB3 0.05 -0.01 0.03 -0.04 2.98 3.00 1wktA12 TYR 80 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.04 1wktA12 TYR 80 HE2 -0.03 0.03 0.05 -0.04 6.85 6.86 1wktA12 ILE 81 H -1.65 0.21 0.11 -0.55 8.25 6.37 1wktA12 ILE 81 HA -0.00 0.18 0.77 -0.75 4.18 4.38 1wktA12 ILE 81 HB -0.14 0.01 -0.07 -0.04 1.89 1.64 1wktA12 ILE 81 HG12 -0.83 -0.01 0.20 -0.04 1.49 0.81 1wktA12 ILE 81 HG13 -0.31 0.10 0.02 -0.04 1.21 0.97 1wktA12 ILE 81 HG23 -0.25 -0.01 -0.25 -0.04 0.93 0.39 1wktA12 ILE 81 HD13 -0.48 -0.05 -0.08 -0.04 0.88 0.23 1wktA12 ARG 82 H 0.12 0.47 0.39 -0.55 8.46 8.89 1wktA12 ARG 82 HA 0.09 0.18 0.82 -0.75 4.34 4.69 1wktA12 ARG 82 HB2 0.21 -0.03 -0.32 -0.04 1.90 1.72 1wktA12 ARG 82 HB3 0.13 0.14 -0.35 -0.04 1.80 1.68 1wktA12 ARG 82 HG2 0.09 -0.10 0.14 -0.04 1.67 1.77 1wktA12 ARG 82 HG3 0.17 0.10 0.20 -0.04 1.67 2.09 1wktA12 ARG 82 HD2 0.21 -0.02 -0.03 -0.04 3.22 3.34 1wktA12 ARG 82 HD3 0.13 -0.01 -0.08 -0.04 3.22 3.22 1wktA12 SER 83 H 0.20 0.36 0.37 -0.55 8.46 8.84 1wktA12 SER 83 HA 0.08 0.13 0.36 -0.75 4.49 4.31 1wktA12 SER 83 HB2 0.02 0.06 0.26 -0.04 3.95 4.26 1wktA12 SER 83 HB3 0.00 0.13 0.31 -0.04 3.93 4.33 1wktA12 TYR 84 H -0.00 0.57 0.35 -0.55 8.29 8.66 1wktA12 TYR 84 HA 0.46 0.14 0.56 -0.75 4.56 4.97 1wktA12 TYR 84 HB2 0.04 -0.03 -0.03 -0.04 3.06 3.01 1wktA12 TYR 84 HB3 0.08 0.05 0.00 -0.04 2.98 3.07 1wktA12 TYR 84 HD2 -0.00 -0.06 -0.32 -0.04 7.15 6.72 1wktA12 TYR 84 HE2 -0.05 -0.01 -0.11 -0.04 6.85 6.63 1wktA12 ARG 85 H 0.39 0.58 0.26 -0.55 8.46 9.13 1wktA12 ARG 85 HA 0.06 0.16 0.13 -0.75 4.34 3.94 1wktA12 ARG 85 HB2 0.17 -0.04 -0.11 -0.04 1.90 1.87 1wktA12 ARG 85 HB3 0.21 -0.04 -0.08 -0.04 1.80 1.85 1wktA12 ARG 85 HG2 0.09 -0.19 -0.46 -0.04 1.67 1.06 1wktA12 ARG 85 HG3 0.06 0.02 0.06 -0.04 1.67 1.77 1wktA12 ARG 85 HD2 -0.19 -0.05 0.14 -0.04 3.22 3.07 1wktA12 ARG 85 HD3 -0.10 -0.09 0.15 -0.04 3.22 3.14 1wktA12 ARG 86 H -0.04 0.58 0.22 -0.55 8.46 8.67 1wktA12 ARG 86 HA -0.20 0.07 0.78 -0.75 4.34 4.23 1wktA12 ARG 86 HB2 -0.39 0.02 0.01 -0.04 1.90 1.50 1wktA12 ARG 86 HB3 -0.78 0.16 -0.01 -0.04 1.80 1.13 1wktA12 ARG 86 HG2 -3.09 0.07 -0.28 -0.04 1.67 -1.68 1wktA12 ARG 86 HG3 -0.86 -0.31 -0.09 -0.04 1.67 0.36 1wktA12 ARG 86 HD2 -0.73 0.13 -0.12 -0.04 3.22 2.46 1wktA12 ARG 86 HD3 -0.70 -0.02 -0.13 -0.04 3.22 2.33 1wktA12 VAL 87 H -0.18 0.43 0.41 -0.55 8.24 8.34 1wktA12 VAL 87 HA 0.20 0.24 0.82 -0.75 4.13 4.64 1wktA12 VAL 87 HB 0.09 0.04 0.02 -0.04 2.12 2.23 1wktA12 VAL 87 HG13 0.07 0.04 -0.12 -0.04 0.97 0.92 1wktA12 VAL 87 HG23 -0.03 -0.03 -0.09 -0.04 0.95 0.76 1wktA12 GLU 88 H -0.14 0.16 0.19 -0.55 8.60 8.27 1wktA12 GLU 88 HA 0.36 0.23 0.34 -0.75 4.29 4.46 1wktA12 GLU 88 HB2 0.08 0.09 0.08 -0.04 2.09 2.30 1wktA12 GLU 88 HB3 0.12 0.13 -0.01 -0.04 1.99 2.19 1wktA12 GLU 88 HG2 0.02 0.05 -0.17 -0.04 2.34 2.20 1wktA12 GLU 88 HG3 -0.02 -0.24 0.10 -0.04 2.34 2.14