============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 11 1.040 -0.487 -7.782 -12.248 -99.200 -91.000 TRP6 11 1.020 1.181 -6.121 -12.095 -99.200 -91.000 HIS 15 0.900 9.320 -6.835 -0.033 -99.200 -91.000 HIS 20 0.900 1.846 7.740 8.779 -99.200 -91.000 HIS 27 0.900 -9.729 10.729 0.810 -99.200 -91.000 HIS 29 0.900 -3.035 9.808 0.048 -99.200 -91.000 TYR 30 0.840 -1.871 3.856 5.432 -99.200 -91.000 TRP 34 1.040 3.452 -0.749 -6.771 -99.200 -91.000 TRP6 34 1.020 1.330 -1.405 -5.974 -99.200 -91.000 TYR 39 0.840 12.636 2.066 0.142 -99.200 -91.000 TRP 44 1.040 4.330 8.204 -1.082 -99.200 -91.000 TRP6 44 1.020 3.700 7.737 1.143 -99.200 -91.000 TYR 54 0.840 -4.176 -0.379 1.002 -99.200 -91.000 PHE 57 1.000 1.312 -6.262 3.440 -99.200 -91.000 TYR 61 0.840 4.117 1.718 9.134 -99.200 -91.000 TRP 62 1.040 -2.017 2.344 11.308 -99.200 -91.000 TRP6 62 1.020 -1.039 4.455 11.697 -99.200 -91.000 HIS 64 0.900 7.640 -3.824 13.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ee1A5 GLY 1 HA2 0.01 -0.09 0.20 -0.51 4.01 3.62 2ee1A5 GLY 1 HA3 0.01 -0.03 0.12 -0.51 4.01 3.60 2ee1A5 SER 2 H 0.01 0.14 0.02 -0.55 8.46 8.08 2ee1A5 SER 2 HA 0.01 0.18 0.96 -0.75 4.49 4.88 2ee1A5 SER 2 HB2 0.01 0.03 -0.06 -0.04 3.95 3.88 2ee1A5 SER 2 HB3 0.01 -0.04 0.16 -0.04 3.93 4.02 2ee1A5 SER 3 H 0.01 0.27 0.05 -0.55 8.46 8.24 2ee1A5 SER 3 HA 0.01 0.16 0.93 -0.75 4.49 4.83 2ee1A5 SER 3 HB2 0.01 0.02 -0.08 -0.04 3.95 3.86 2ee1A5 SER 3 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 2ee1A5 GLY 4 H 0.01 0.20 -0.03 -0.55 8.43 8.07 2ee1A5 GLY 4 HA2 0.01 0.02 0.36 -0.51 4.01 3.88 2ee1A5 GLY 4 HA3 0.01 0.21 0.82 -0.51 4.01 4.54 2ee1A5 SER 5 H 0.01 0.23 -0.45 -0.55 8.46 7.69 2ee1A5 SER 5 HA 0.01 0.10 0.55 -0.75 4.49 4.39 2ee1A5 SER 5 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 2ee1A5 SER 5 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 2ee1A5 SER 6 H 0.01 0.33 0.27 -0.55 8.46 8.52 2ee1A5 SER 6 HA 0.01 0.17 0.79 -0.75 4.49 4.70 2ee1A5 SER 6 HB2 0.01 0.05 -0.09 -0.04 3.95 3.89 2ee1A5 SER 6 HB3 0.01 -0.02 -0.06 -0.04 3.93 3.81 2ee1A5 GLY 7 H 0.00 0.13 0.06 -0.55 8.43 8.08 2ee1A5 GLY 7 HA2 0.00 0.22 0.98 -0.51 4.01 4.70 2ee1A5 GLY 7 HA3 0.00 -0.02 0.36 -0.51 4.01 3.84 2ee1A5 LYS 8 H -0.02 0.09 0.21 -0.55 8.42 8.15 2ee1A5 LYS 8 HA -0.07 0.19 0.92 -0.75 4.32 4.61 2ee1A5 LYS 8 HB2 -0.06 0.02 0.23 -0.04 1.87 2.02 2ee1A5 LYS 8 HB3 -0.13 0.07 0.15 -0.04 1.79 1.83 2ee1A5 LYS 8 HG2 -0.02 -0.15 -0.02 -0.04 1.46 1.23 2ee1A5 LYS 8 HG3 -0.04 0.11 0.08 -0.04 1.46 1.57 2ee1A5 LYS 8 HD2 -0.13 0.02 0.08 -0.04 1.69 1.63 2ee1A5 LYS 8 HD3 -0.05 0.07 -0.01 -0.04 1.68 1.65 2ee1A5 LYS 8 HE2 -0.00 -0.06 -0.03 -0.04 2.99 2.86 2ee1A5 LYS 8 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 2ee1A5 PRO 9 HA -0.03 0.08 0.43 -0.51 4.44 4.42 2ee1A5 PRO 9 HB2 -0.95 -0.16 0.07 -0.04 2.28 1.20 2ee1A5 PRO 9 HB3 0.16 0.08 0.13 -0.04 2.02 2.35 2ee1A5 PRO 9 HG2 -0.85 0.00 0.03 -0.04 2.03 1.17 2ee1A5 PRO 9 HG3 -0.40 0.07 0.08 -0.04 2.03 1.75 2ee1A5 PRO 9 HD2 -0.26 0.11 0.25 -0.04 3.68 3.73 2ee1A5 PRO 9 HD3 -0.13 0.21 0.23 -0.04 3.65 3.92 2ee1A5 GLU 10 H 0.01 0.04 0.21 -0.55 8.60 8.32 2ee1A5 GLU 10 HA -0.11 0.26 0.88 -0.75 4.29 4.57 2ee1A5 GLU 10 HB2 0.02 0.05 0.01 -0.04 2.09 2.12 2ee1A5 GLU 10 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 2ee1A5 GLU 10 HG2 0.10 -0.04 0.16 -0.04 2.34 2.52 2ee1A5 GLU 10 HG3 0.16 -0.05 0.11 -0.04 2.34 2.51 2ee1A5 TRP 11 H 0.21 -0.02 0.15 -0.55 7.97 7.76 2ee1A5 TRP 11 HA -0.03 0.09 0.33 -0.75 4.62 4.26 2ee1A5 TRP 11 HB2 -0.05 0.04 0.04 -0.04 3.23 3.22 2ee1A5 TRP 11 HB3 -0.04 0.01 0.13 -0.04 3.23 3.29 2ee1A5 TRP 11 HD1 -0.06 -0.06 0.13 -0.04 7.22 7.19 2ee1A5 TRP 11 HE1 -0.10 0.04 0.05 -0.04 10.20 10.15 2ee1A5 TRP 11 HE3 -0.10 0.00 -0.24 -0.04 7.59 7.22 2ee1A5 TRP 11 HZ2 -0.18 0.03 0.01 -0.04 7.44 7.25 2ee1A5 TRP 11 HZ3 -0.19 -0.01 -0.05 -0.04 7.13 6.84 2ee1A5 TRP 11 HH2 -0.27 0.03 -0.01 -0.04 7.19 6.89 2ee1A5 MET 12 H -1.17 -0.09 -0.65 -0.55 8.47 6.02 2ee1A5 MET 12 HA -0.58 -0.03 0.44 -0.75 4.52 3.59 2ee1A5 MET 12 HB2 -0.94 0.02 -0.07 -0.04 2.15 1.12 2ee1A5 MET 12 HB3 -0.68 0.04 -0.10 -0.04 2.03 1.25 2ee1A5 MET 12 HG2 -3.21 -0.08 -0.03 -0.04 2.63 -0.72 2ee1A5 MET 12 HG3 -1.46 0.03 -0.00 -0.04 2.56 1.09 2ee1A5 MET 12 HE3 -1.97 0.01 0.01 -0.04 2.10 0.11 2ee1A5 MET 13 H 0.02 0.04 0.25 -0.55 8.47 8.23 2ee1A5 MET 13 HA -0.04 0.25 0.87 -0.75 4.52 4.85 2ee1A5 MET 13 HB2 0.04 -0.10 -0.01 -0.04 2.15 2.04 2ee1A5 MET 13 HB3 0.00 0.01 0.08 -0.04 2.03 2.08 2ee1A5 MET 13 HG2 0.01 0.04 -0.14 -0.04 2.63 2.50 2ee1A5 MET 13 HG3 0.01 0.15 -0.42 -0.04 2.56 2.26 2ee1A5 MET 13 HE3 0.10 -0.04 0.02 -0.04 2.10 2.14 2ee1A5 ILE 14 H -0.16 0.27 0.08 -0.55 8.25 7.89 2ee1A5 ILE 14 HA -0.23 0.10 0.87 -0.75 4.18 4.17 2ee1A5 ILE 14 HB -1.23 0.08 0.08 -0.04 1.89 0.78 2ee1A5 ILE 14 HG12 -0.51 0.01 -0.21 -0.04 1.49 0.74 2ee1A5 ILE 14 HG13 -0.32 -0.02 -0.31 -0.04 1.21 0.52 2ee1A5 ILE 14 HG23 -0.78 -0.02 -0.24 -0.04 0.93 -0.14 2ee1A5 ILE 14 HD13 -0.54 0.02 -0.13 -0.04 0.88 0.18 2ee1A5 HIS 15 H 0.02 0.38 0.16 -0.55 8.41 8.43 2ee1A5 HIS 15 HA 0.10 0.05 0.47 -0.75 4.63 4.49 2ee1A5 HIS 15 HB2 0.02 0.06 0.18 -0.04 3.26 3.49 2ee1A5 HIS 15 HB3 -0.01 -0.03 0.19 -0.04 3.20 3.31 2ee1A5 HIS 15 HD2 0.04 -0.00 -0.21 -0.04 6.97 6.75 2ee1A5 HIS 15 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 2ee1A5 ARG 16 H 0.08 0.12 0.07 -0.55 8.46 8.18 2ee1A5 ARG 16 HA 0.38 0.06 0.36 -0.75 4.34 4.39 2ee1A5 ARG 16 HB2 0.05 0.04 -0.01 -0.04 1.90 1.93 2ee1A5 ARG 16 HB3 0.19 0.24 -0.04 -0.04 1.80 2.15 2ee1A5 ARG 16 HG2 0.01 -0.08 -0.22 -0.04 1.67 1.34 2ee1A5 ARG 16 HG3 -0.03 -0.02 -0.23 -0.04 1.67 1.35 2ee1A5 ARG 16 HD2 -0.07 -0.02 -0.10 -0.04 3.22 3.00 2ee1A5 ARG 16 HD3 -0.00 0.05 -0.11 -0.04 3.22 3.12 2ee1A5 ILE 17 H 0.07 0.15 0.04 -0.55 8.25 7.96 2ee1A5 ILE 17 HA -0.24 0.08 0.44 -0.75 4.18 3.72 2ee1A5 ILE 17 HB -0.46 0.02 0.10 -0.04 1.89 1.52 2ee1A5 ILE 17 HG12 -0.11 0.03 -0.11 -0.04 1.49 1.27 2ee1A5 ILE 17 HG13 0.06 -0.08 -0.06 -0.04 1.21 1.09 2ee1A5 ILE 17 HG23 -0.71 0.02 -0.20 -0.04 0.93 0.00 2ee1A5 ILE 17 HD13 -0.05 0.01 -0.26 -0.04 0.88 0.54 2ee1A5 LEU 18 H -0.30 0.45 0.43 -0.55 8.37 8.40 2ee1A5 LEU 18 HA -0.09 0.04 0.39 -0.75 4.35 3.94 2ee1A5 LEU 18 HB2 -0.40 -0.07 0.11 -0.04 1.64 1.24 2ee1A5 LEU 18 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 2ee1A5 LEU 18 HG -0.31 0.10 0.12 -0.04 1.64 1.50 2ee1A5 LEU 18 HD13 -0.55 -0.02 -0.06 -0.04 0.93 0.26 2ee1A5 LEU 18 HD23 0.08 0.04 0.02 -0.04 0.89 0.99 2ee1A5 ASN 19 H -0.38 0.18 0.06 -0.55 8.53 7.84 2ee1A5 ASN 19 HA -0.05 0.19 0.35 -0.75 4.76 4.50 2ee1A5 ASN 19 HB2 0.02 0.17 -0.30 -0.04 2.88 2.73 2ee1A5 ASN 19 HB3 0.13 -0.08 -0.12 -0.04 2.79 2.68 2ee1A5 ASN 19 HD21 0.13 -0.01 0.08 -0.04 7.03 7.19 2ee1A5 ASN 19 HD22 0.13 0.14 0.14 -0.04 7.74 8.12 2ee1A5 HIS 20 H 0.20 0.28 0.18 -0.55 8.41 8.53 2ee1A5 HIS 20 HA 0.39 0.11 0.98 -0.75 4.63 5.36 2ee1A5 HIS 20 HB2 -0.35 0.12 0.14 -0.04 3.26 3.13 2ee1A5 HIS 20 HB3 0.05 -0.01 -0.15 -0.04 3.20 3.04 2ee1A5 HIS 20 HD2 0.03 -0.05 -0.21 -0.04 6.97 6.69 2ee1A5 HIS 20 HE1 0.16 0.03 -0.02 -0.04 7.75 7.88 2ee1A5 SER 21 H 0.03 0.67 0.27 -0.55 8.46 8.89 2ee1A5 SER 21 HA -0.28 0.12 0.59 -0.75 4.49 4.17 2ee1A5 SER 21 HB2 -0.40 0.14 -0.08 -0.04 3.95 3.57 2ee1A5 SER 21 HB3 -1.08 -0.08 -0.18 -0.04 3.93 2.55 2ee1A5 VAL 22 H -0.16 0.23 0.09 -0.55 8.24 7.85 2ee1A5 VAL 22 HA -0.24 0.16 0.94 -0.75 4.13 4.23 2ee1A5 VAL 22 HB -0.04 -0.00 0.11 -0.04 2.12 2.15 2ee1A5 VAL 22 HG13 -0.05 0.03 -0.26 -0.04 0.97 0.65 2ee1A5 VAL 22 HG23 0.06 -0.00 -0.12 -0.04 0.95 0.85 2ee1A5 ASP 23 H -0.44 0.27 0.04 -0.55 8.40 7.73 2ee1A5 ASP 23 HA -0.18 0.14 0.43 -0.75 4.63 4.27 2ee1A5 ASP 23 HB2 -0.12 -0.06 0.14 -0.04 2.71 2.64 2ee1A5 ASP 23 HB3 -0.27 0.08 0.07 -0.04 2.70 2.54 2ee1A5 LYS 24 H -0.08 0.15 0.14 -0.55 8.42 8.08 2ee1A5 LYS 24 HA -0.04 0.15 0.35 -0.75 4.32 4.03 2ee1A5 LYS 24 HB2 -0.04 0.04 0.13 -0.04 1.87 1.96 2ee1A5 LYS 24 HB3 -0.03 -0.06 0.12 -0.04 1.79 1.77 2ee1A5 LYS 24 HG2 -0.02 0.00 -0.03 -0.04 1.46 1.37 2ee1A5 LYS 24 HG3 -0.01 0.03 -0.29 -0.04 1.46 1.15 2ee1A5 LYS 24 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.65 2ee1A5 LYS 24 HD3 -0.02 0.02 0.08 -0.04 1.68 1.72 2ee1A5 LYS 24 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2ee1A5 LYS 24 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.93 2ee1A5 LYS 25 H -0.04 0.00 -0.26 -0.55 8.42 7.57 2ee1A5 LYS 25 HA 0.02 0.10 0.33 -0.75 4.32 4.01 2ee1A5 LYS 25 HB2 0.01 -0.08 0.01 -0.04 1.87 1.77 2ee1A5 LYS 25 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 2ee1A5 LYS 25 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.39 2ee1A5 LYS 25 HG3 -0.03 0.01 0.02 -0.04 1.46 1.42 2ee1A5 LYS 25 HD2 -0.00 0.05 0.04 -0.04 1.69 1.73 2ee1A5 LYS 25 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 2ee1A5 LYS 25 HE2 -0.11 -0.03 0.01 -0.04 2.99 2.82 2ee1A5 LYS 25 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 2ee1A5 GLY 26 H -0.02 0.33 -0.67 -0.55 8.43 7.52 2ee1A5 GLY 26 HA2 -0.01 0.09 0.20 -0.51 4.01 3.78 2ee1A5 GLY 26 HA3 0.03 0.19 0.75 -0.51 4.01 4.47 2ee1A5 HIS 27 H 0.21 0.01 -0.43 -0.55 8.41 7.66 2ee1A5 HIS 27 HA 0.06 0.07 0.40 -0.75 4.63 4.41 2ee1A5 HIS 27 HB2 0.12 -0.09 0.07 -0.04 3.26 3.32 2ee1A5 HIS 27 HB3 0.27 -0.01 -0.06 -0.04 3.20 3.36 2ee1A5 HIS 27 HD2 0.04 0.08 -0.14 -0.04 6.97 6.90 2ee1A5 HIS 27 HE1 0.06 0.02 -0.03 -0.04 7.75 7.76 2ee1A5 VAL 28 H 0.06 0.15 0.24 -0.55 8.24 8.14 2ee1A5 VAL 28 HA -0.04 0.05 0.49 -0.75 4.13 3.89 2ee1A5 VAL 28 HB 0.16 -0.04 0.15 -0.04 2.12 2.35 2ee1A5 VAL 28 HG13 -0.15 -0.01 -0.15 -0.04 0.97 0.62 2ee1A5 VAL 28 HG23 0.09 0.04 0.05 -0.04 0.95 1.09 2ee1A5 HIS 29 H -0.07 0.64 0.40 -0.55 8.41 8.84 2ee1A5 HIS 29 HA 0.17 0.04 0.92 -0.75 4.63 5.01 2ee1A5 HIS 29 HB2 -0.18 0.14 0.10 -0.04 3.26 3.28 2ee1A5 HIS 29 HB3 0.23 -0.07 -0.15 -0.04 3.20 3.17 2ee1A5 HIS 29 HD2 -0.14 0.00 -0.08 -0.04 6.97 6.71 2ee1A5 HIS 29 HE1 0.12 -0.07 -0.09 -0.04 7.75 7.67 2ee1A5 TYR 30 H 0.48 0.49 0.06 -0.55 8.29 8.77 2ee1A5 TYR 30 HA 0.38 0.20 1.07 -0.75 4.56 5.45 2ee1A5 TYR 30 HB2 0.21 0.08 0.09 -0.04 3.06 3.39 2ee1A5 TYR 30 HB3 0.00 0.01 -0.05 -0.04 2.98 2.90 2ee1A5 TYR 30 HD2 0.08 0.04 -0.16 -0.04 7.15 7.07 2ee1A5 TYR 30 HE2 -0.13 0.03 -0.11 -0.04 6.85 6.60 2ee1A5 LEU 31 H -0.48 0.70 0.18 -0.55 8.37 8.22 2ee1A5 LEU 31 HA -1.28 -0.03 0.41 -0.75 4.35 2.70 2ee1A5 LEU 31 HB2 -3.14 0.01 -0.05 -0.04 1.64 -1.58 2ee1A5 LEU 31 HB3 -0.89 -0.24 0.22 -0.04 1.64 0.69 2ee1A5 LEU 31 HG -0.75 -0.03 -0.19 -0.04 1.64 0.64 2ee1A5 LEU 31 HD13 -1.29 0.05 -0.40 -0.04 0.93 -0.74 2ee1A5 LEU 31 HD23 -0.60 0.02 -0.14 -0.04 0.89 0.13 2ee1A5 ILE 32 H -0.53 0.26 0.46 -0.55 8.25 7.89 2ee1A5 ILE 32 HA -0.48 0.02 0.63 -0.75 4.18 3.60 2ee1A5 ILE 32 HB -0.99 0.07 0.21 -0.04 1.89 1.15 2ee1A5 ILE 32 HG12 -0.40 -0.06 -0.07 -0.04 1.49 0.92 2ee1A5 ILE 32 HG13 -0.28 0.29 0.10 -0.04 1.21 1.27 2ee1A5 ILE 32 HG23 -1.11 -0.04 -0.20 -0.04 0.93 -0.47 2ee1A5 ILE 32 HD13 -0.65 0.01 -0.00 -0.04 0.88 0.19 2ee1A5 LYS 33 H -0.40 0.19 0.16 -0.55 8.42 7.82 2ee1A5 LYS 33 HA -0.41 0.12 0.82 -0.75 4.32 4.09 2ee1A5 LYS 33 HB2 -0.23 0.03 0.08 -0.04 1.87 1.70 2ee1A5 LYS 33 HB3 -0.14 -0.06 0.27 -0.04 1.79 1.82 2ee1A5 LYS 33 HG2 -0.03 0.12 -0.42 -0.04 1.46 1.09 2ee1A5 LYS 33 HG3 -0.09 0.04 -0.13 -0.04 1.46 1.24 2ee1A5 LYS 33 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.59 2ee1A5 LYS 33 HD3 -0.28 -0.08 -0.03 -0.04 1.68 1.24 2ee1A5 LYS 33 HE2 0.06 -0.09 -0.24 -0.04 2.99 2.69 2ee1A5 LYS 33 HE3 -0.15 -0.03 -0.05 -0.04 2.99 2.72 2ee1A5 TRP 34 H -0.57 0.23 0.08 -0.55 7.97 7.15 2ee1A5 TRP 34 HA -0.10 0.17 0.46 -0.75 4.62 4.39 2ee1A5 TRP 34 HB2 -0.03 0.03 0.17 -0.04 3.23 3.36 2ee1A5 TRP 34 HB3 -0.03 -0.09 0.10 -0.04 3.23 3.17 2ee1A5 TRP 34 HD1 -0.06 0.09 0.06 -0.04 7.22 7.28 2ee1A5 TRP 34 HE1 -0.08 0.01 0.03 -0.04 10.20 10.12 2ee1A5 TRP 34 HE3 -0.21 0.22 0.06 -0.04 7.59 7.62 2ee1A5 TRP 34 HZ2 -0.15 0.00 -0.04 -0.04 7.44 7.22 2ee1A5 TRP 34 HZ3 -0.31 0.00 -0.22 -0.04 7.13 6.56 2ee1A5 TRP 34 HH2 -0.26 -0.01 -0.09 -0.04 7.19 6.79 2ee1A5 ARG 35 H 0.17 0.15 0.23 -0.55 8.46 8.46 2ee1A5 ARG 35 HA 0.30 0.07 0.34 -0.75 4.34 4.30 2ee1A5 ARG 35 HB2 0.11 -0.11 0.06 -0.04 1.90 1.92 2ee1A5 ARG 35 HB3 0.07 0.05 -0.03 -0.04 1.80 1.85 2ee1A5 ARG 35 HG2 -0.01 0.01 0.01 -0.04 1.67 1.65 2ee1A5 ARG 35 HG3 0.05 -0.15 -0.39 -0.04 1.67 1.14 2ee1A5 ARG 35 HD2 -0.00 0.06 -0.24 -0.04 3.22 3.01 2ee1A5 ARG 35 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.09 2ee1A5 ASP 36 H 0.19 -0.06 -0.27 -0.55 8.40 7.71 2ee1A5 ASP 36 HA 0.12 0.01 0.35 -0.75 4.63 4.36 2ee1A5 ASP 36 HB2 0.21 -0.03 0.08 -0.04 2.71 2.93 2ee1A5 ASP 36 HB3 0.21 -0.07 0.04 -0.04 2.70 2.84 2ee1A5 LEU 37 H 0.23 -0.05 -0.15 -0.55 8.37 7.85 2ee1A5 LEU 37 HA 0.10 0.03 0.54 -0.75 4.35 4.27 2ee1A5 LEU 37 HB2 0.26 -0.02 0.03 -0.04 1.64 1.87 2ee1A5 LEU 37 HB3 0.12 -0.02 -0.00 -0.04 1.64 1.70 2ee1A5 LEU 37 HG 0.15 -0.12 -0.00 -0.04 1.64 1.63 2ee1A5 LEU 37 HD13 0.17 0.02 0.01 -0.04 0.93 1.08 2ee1A5 LEU 37 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 2ee1A5 PRO 38 HA 0.06 0.20 0.37 -0.51 4.44 4.56 2ee1A5 PRO 38 HB2 0.06 -0.24 0.16 -0.04 2.28 2.22 2ee1A5 PRO 38 HB3 0.05 0.12 0.14 -0.04 2.02 2.29 2ee1A5 PRO 38 HG2 0.04 -0.10 -0.05 -0.04 2.03 1.88 2ee1A5 PRO 38 HG3 0.04 0.09 0.05 -0.04 2.03 2.17 2ee1A5 PRO 38 HD2 0.07 0.07 0.16 -0.04 3.68 3.94 2ee1A5 PRO 38 HD3 0.06 0.21 0.20 -0.04 3.65 4.08 2ee1A5 TYR 39 H 0.12 0.17 0.16 -0.55 8.29 8.18 2ee1A5 TYR 39 HA -0.10 0.18 0.54 -0.75 4.56 4.43 2ee1A5 TYR 39 HB2 -0.10 0.06 0.10 -0.04 3.06 3.08 2ee1A5 TYR 39 HB3 -0.05 -0.01 0.09 -0.04 2.98 2.96 2ee1A5 TYR 39 HD2 -0.10 0.00 -0.08 -0.04 7.15 6.93 2ee1A5 TYR 39 HE2 -0.09 0.01 -0.02 -0.04 6.85 6.71 2ee1A5 ASP 40 H 0.07 0.06 -0.05 -0.55 8.40 7.93 2ee1A5 ASP 40 HA -0.05 0.17 0.50 -0.75 4.63 4.50 2ee1A5 ASP 40 HB2 0.03 0.02 -0.02 -0.04 2.71 2.70 2ee1A5 ASP 40 HB3 0.03 0.05 0.12 -0.04 2.70 2.85 2ee1A5 GLN 41 H -0.03 0.07 -0.83 -0.55 8.47 7.13 2ee1A5 GLN 41 HA 0.00 0.22 0.79 -0.75 4.36 4.61 2ee1A5 GLN 41 HB2 0.05 0.02 -0.07 -0.04 2.15 2.11 2ee1A5 GLN 41 HB3 0.08 -0.01 0.06 -0.04 2.02 2.10 2ee1A5 GLN 41 HG2 0.03 0.09 -0.08 -0.04 2.40 2.39 2ee1A5 GLN 41 HG3 0.03 -0.08 -0.13 -0.04 2.39 2.17 2ee1A5 GLN 41 HE21 0.04 -0.02 0.01 -0.04 6.97 6.95 2ee1A5 GLN 41 HE22 0.04 -0.00 0.00 -0.04 7.69 7.69 2ee1A5 ALA 42 H -0.18 0.12 -0.41 -0.55 8.40 7.38 2ee1A5 ALA 42 HA -0.21 -0.05 0.41 -0.75 4.34 3.74 2ee1A5 ALA 42 HB3 -0.47 0.01 -0.00 -0.04 1.41 0.91 2ee1A5 SER 43 H -0.40 0.31 0.30 -0.55 8.46 8.12 2ee1A5 SER 43 HA -0.04 0.15 0.92 -0.75 4.49 4.77 2ee1A5 SER 43 HB2 0.33 -0.04 0.12 -0.04 3.95 4.31 2ee1A5 SER 43 HB3 0.17 0.03 -0.02 -0.04 3.93 4.07 2ee1A5 TRP 44 H 0.18 0.15 0.11 -0.55 7.97 7.87 2ee1A5 TRP 44 HA -0.11 -0.01 0.50 -0.75 4.62 4.24 2ee1A5 TRP 44 HB2 -0.02 0.02 0.10 -0.04 3.23 3.29 2ee1A5 TRP 44 HB3 -0.01 -0.03 -0.14 -0.04 3.23 3.01 2ee1A5 TRP 44 HD1 -0.04 0.04 -0.05 -0.04 7.22 7.13 2ee1A5 TRP 44 HE1 -0.06 0.05 -0.11 -0.04 10.20 10.04 2ee1A5 TRP 44 HE3 0.02 -0.03 -0.48 -0.04 7.59 7.06 2ee1A5 TRP 44 HZ2 -0.06 0.06 -0.20 -0.04 7.44 7.20 2ee1A5 TRP 44 HZ3 -0.03 0.11 -0.40 -0.04 7.13 6.77 2ee1A5 TRP 44 HH2 -0.08 0.00 -0.67 -0.04 7.19 6.39 2ee1A5 GLU 45 H 0.13 0.37 0.20 -0.55 8.60 8.76 2ee1A5 GLU 45 HA 0.05 0.09 0.94 -0.75 4.29 4.61 2ee1A5 GLU 45 HB2 -0.16 0.05 0.25 -0.04 2.09 2.18 2ee1A5 GLU 45 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.98 2ee1A5 GLU 45 HG2 -0.23 0.14 -0.31 -0.04 2.34 1.89 2ee1A5 GLU 45 HG3 -0.23 -0.04 -0.03 -0.04 2.34 2.00 2ee1A5 SER 46 H -0.11 0.13 0.12 -0.55 8.46 8.05 2ee1A5 SER 46 HA -0.12 0.06 0.42 -0.75 4.49 4.10 2ee1A5 SER 46 HB2 -0.63 0.06 0.11 -0.04 3.95 3.45 2ee1A5 SER 46 HB3 -0.03 -0.06 0.10 -0.04 3.93 3.90 2ee1A5 GLU 47 H 0.33 0.35 0.22 -0.55 8.60 8.95 2ee1A5 GLU 47 HA 0.35 0.20 0.67 -0.75 4.29 4.75 2ee1A5 GLU 47 HB2 0.17 -0.02 0.17 -0.04 2.09 2.37 2ee1A5 GLU 47 HB3 0.51 0.07 0.07 -0.04 1.99 2.60 2ee1A5 GLU 47 HG2 0.25 0.15 0.14 -0.04 2.34 2.84 2ee1A5 GLU 47 HG3 0.17 -0.03 -0.16 -0.04 2.34 2.28 2ee1A5 ASP 48 H 0.22 -0.08 -0.64 -0.55 8.40 7.35 2ee1A5 ASP 48 HA 0.15 0.23 0.82 -0.75 4.63 5.08 2ee1A5 ASP 48 HB2 0.20 0.02 -0.03 -0.04 2.71 2.86 2ee1A5 ASP 48 HB3 0.15 -0.09 0.00 -0.04 2.70 2.72 2ee1A5 VAL 49 H 0.18 -0.04 -0.12 -0.55 8.24 7.72 2ee1A5 VAL 49 HA 0.08 0.01 0.34 -0.75 4.13 3.81 2ee1A5 VAL 49 HB 0.01 0.05 -0.10 -0.04 2.12 2.04 2ee1A5 VAL 49 HG13 0.05 -0.01 0.02 -0.04 0.97 0.99 2ee1A5 VAL 49 HG23 0.01 0.04 -0.07 -0.04 0.95 0.88 2ee1A5 GLU 50 H 0.05 0.10 0.13 -0.55 8.60 8.33 2ee1A5 GLU 50 HA 0.13 0.13 0.72 -0.75 4.29 4.52 2ee1A5 GLU 50 HB2 0.04 0.00 0.02 -0.04 2.09 2.11 2ee1A5 GLU 50 HB3 0.06 0.07 0.08 -0.04 1.99 2.16 2ee1A5 GLU 50 HG2 0.02 -0.03 0.20 -0.04 2.34 2.48 2ee1A5 GLU 50 HG3 -0.00 -0.01 0.15 -0.04 2.34 2.44 2ee1A5 ILE 51 H 0.13 0.23 0.14 -0.55 8.25 8.20 2ee1A5 ILE 51 HA -0.07 0.23 0.86 -0.75 4.18 4.45 2ee1A5 ILE 51 HB -0.35 -0.05 -0.10 -0.04 1.89 1.35 2ee1A5 ILE 51 HG12 -0.06 0.06 -0.24 -0.04 1.49 1.21 2ee1A5 ILE 51 HG13 -0.19 -0.13 -0.85 -0.04 1.21 0.00 2ee1A5 ILE 51 HG23 -0.12 -0.01 -0.13 -0.04 0.93 0.63 2ee1A5 ILE 51 HD13 -0.59 -0.00 -0.15 -0.04 0.88 0.09 2ee1A5 GLN 52 H -0.06 0.28 0.11 -0.55 8.47 8.25 2ee1A5 GLN 52 HA 0.02 -0.03 0.43 -0.75 4.36 4.02 2ee1A5 GLN 52 HB2 -0.03 0.11 0.20 -0.04 2.15 2.38 2ee1A5 GLN 52 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 2ee1A5 GLN 52 HG2 0.02 -0.00 -0.03 -0.04 2.40 2.35 2ee1A5 GLN 52 HG3 0.01 -0.06 0.08 -0.04 2.39 2.39 2ee1A5 GLN 52 HE21 0.00 -0.03 0.03 -0.04 6.97 6.93 2ee1A5 GLN 52 HE22 0.00 0.00 0.02 -0.04 7.69 7.68 2ee1A5 ASP 53 H 0.06 0.13 0.26 -0.55 8.40 8.30 2ee1A5 ASP 53 HA 0.11 -0.04 0.40 -0.75 4.63 4.34 2ee1A5 ASP 53 HB2 0.17 0.26 0.03 -0.04 2.71 3.12 2ee1A5 ASP 53 HB3 0.23 -0.06 0.21 -0.04 2.70 3.04 2ee1A5 TYR 54 H 0.15 0.32 -0.05 -0.55 8.29 8.16 2ee1A5 TYR 54 HA -0.13 0.12 0.38 -0.75 4.56 4.18 2ee1A5 TYR 54 HB2 -0.05 0.09 0.09 -0.04 3.06 3.15 2ee1A5 TYR 54 HB3 -0.01 -0.05 0.12 -0.04 2.98 2.99 2ee1A5 TYR 54 HD2 -0.07 0.04 0.09 -0.04 7.15 7.16 2ee1A5 TYR 54 HE2 -0.06 -0.04 -0.05 -0.04 6.85 6.66 2ee1A5 ASP 55 H 0.07 0.08 -0.01 -0.55 8.40 8.00 2ee1A5 ASP 55 HA -0.14 0.14 0.43 -0.75 4.63 4.30 2ee1A5 ASP 55 HB2 0.02 -0.02 0.03 -0.04 2.71 2.69 2ee1A5 ASP 55 HB3 -0.02 0.07 0.03 -0.04 2.70 2.74 2ee1A5 LEU 56 H 0.11 -0.01 -0.32 -0.55 8.37 7.60 2ee1A5 LEU 56 HA 0.05 0.07 0.31 -0.75 4.35 4.03 2ee1A5 LEU 56 HB2 0.22 0.13 0.10 -0.04 1.64 2.04 2ee1A5 LEU 56 HB3 0.05 0.07 -0.02 -0.04 1.64 1.69 2ee1A5 LEU 56 HG 0.08 0.01 0.06 -0.04 1.64 1.75 2ee1A5 LEU 56 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2ee1A5 LEU 56 HD23 0.06 -0.03 -0.00 -0.04 0.89 0.87 2ee1A5 PHE 57 H 0.46 0.37 -0.24 -0.55 8.34 8.37 2ee1A5 PHE 57 HA -0.01 0.04 0.39 -0.75 4.62 4.29 2ee1A5 PHE 57 HB2 0.02 0.15 0.15 -0.04 3.15 3.42 2ee1A5 PHE 57 HB3 -0.05 -0.07 -0.02 -0.04 3.06 2.88 2ee1A5 PHE 57 HD2 -0.03 -0.04 0.04 -0.04 7.28 7.21 2ee1A5 PHE 57 HE2 -0.02 0.06 -0.28 -0.04 7.38 7.10 2ee1A5 PHE 57 HZ -0.03 0.06 0.11 -0.04 7.32 7.42 2ee1A5 LYS 58 H 0.06 0.39 -0.10 -0.55 8.42 8.22 2ee1A5 LYS 58 HA -0.18 -0.01 0.32 -0.75 4.32 3.70 2ee1A5 LYS 58 HB2 -0.14 0.07 0.09 -0.04 1.87 1.85 2ee1A5 LYS 58 HB3 -0.32 -0.02 0.00 -0.04 1.79 1.41 2ee1A5 LYS 58 HG2 -1.21 -0.04 -0.01 -0.04 1.46 0.16 2ee1A5 LYS 58 HG3 -0.26 0.00 0.11 -0.04 1.46 1.27 2ee1A5 LYS 58 HD2 -1.40 0.01 -0.12 -0.04 1.69 0.14 2ee1A5 LYS 58 HD3 -0.47 -0.08 -0.04 -0.04 1.68 1.04 2ee1A5 LYS 58 HE2 -1.02 -0.03 -0.05 -0.04 2.99 1.85 2ee1A5 LYS 58 HE3 -0.75 0.02 -0.03 -0.04 2.99 2.19 2ee1A5 GLN 59 H 0.07 0.64 -0.33 -0.55 8.47 8.30 2ee1A5 GLN 59 HA 0.23 -0.01 0.38 -0.75 4.36 4.20 2ee1A5 GLN 59 HB2 0.07 -0.08 0.05 -0.04 2.15 2.15 2ee1A5 GLN 59 HB3 0.06 0.15 0.15 -0.04 2.02 2.34 2ee1A5 GLN 59 HG2 0.04 0.01 -0.18 -0.04 2.40 2.24 2ee1A5 GLN 59 HG3 0.07 -0.03 0.03 -0.04 2.39 2.43 2ee1A5 GLN 59 HE21 0.03 0.02 0.01 -0.04 6.97 6.98 2ee1A5 GLN 59 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.62 2ee1A5 SER 60 H 0.06 0.47 -0.24 -0.55 8.46 8.20 2ee1A5 SER 60 HA 0.05 0.03 0.61 -0.75 4.49 4.43 2ee1A5 SER 60 HB2 -0.07 0.12 0.28 -0.04 3.95 4.25 2ee1A5 SER 60 HB3 -0.05 -0.04 0.02 -0.04 3.93 3.83 2ee1A5 TYR 61 H 0.10 0.55 0.16 -0.55 8.29 8.55 2ee1A5 TYR 61 HA -0.02 0.00 0.29 -0.75 4.56 4.08 2ee1A5 TYR 61 HB2 -0.08 -0.10 0.07 -0.04 3.06 2.91 2ee1A5 TYR 61 HB3 -0.24 0.01 0.03 -0.04 2.98 2.74 2ee1A5 TYR 61 HD2 -0.31 -0.04 -0.07 -0.04 7.15 6.69 2ee1A5 TYR 61 HE2 -0.11 -0.04 -0.09 -0.04 6.85 6.57 2ee1A5 TRP 62 H 0.10 0.33 -0.61 -0.55 7.97 7.25 2ee1A5 TRP 62 HA -0.18 -0.02 0.32 -0.75 4.62 3.99 2ee1A5 TRP 62 HB2 -0.00 0.14 0.06 -0.04 3.23 3.38 2ee1A5 TRP 62 HB3 -0.03 -0.05 -0.05 -0.04 3.23 3.05 2ee1A5 TRP 62 HD1 0.01 0.03 -0.18 -0.04 7.22 7.03 2ee1A5 TRP 62 HE1 0.16 -0.08 -0.07 -0.04 10.20 10.17 2ee1A5 TRP 62 HE3 -0.12 0.09 0.04 -0.04 7.59 7.56 2ee1A5 TRP 62 HZ2 0.02 -0.05 -0.05 -0.04 7.44 7.32 2ee1A5 TRP 62 HZ3 -0.14 -0.00 -0.02 -0.04 7.13 6.93 2ee1A5 TRP 62 HH2 -0.39 -0.04 -0.04 -0.04 7.19 6.67 2ee1A5 ASN 63 H 0.20 0.28 -0.08 -0.55 8.53 8.39 2ee1A5 ASN 63 HA 0.09 -0.04 0.42 -0.75 4.76 4.47 2ee1A5 ASN 63 HB2 0.09 0.08 0.27 -0.04 2.88 3.29 2ee1A5 ASN 63 HB3 0.07 -0.09 0.02 -0.04 2.79 2.75 2ee1A5 ASN 63 HD21 0.14 0.35 0.31 -0.04 7.03 7.80 2ee1A5 ASN 63 HD22 0.07 -0.14 0.10 -0.04 7.74 7.73 2ee1A5 HIS 64 H 0.15 0.34 -0.12 -0.55 8.41 8.23 2ee1A5 HIS 64 HA -0.00 -0.04 0.12 -0.75 4.63 3.95 2ee1A5 HIS 64 HB2 0.01 -0.04 -0.04 -0.04 3.26 3.15 2ee1A5 HIS 64 HB3 -0.02 0.11 -0.00 -0.04 3.20 3.24 2ee1A5 HIS 64 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.89 2ee1A5 HIS 64 HE1 0.02 -0.02 0.00 -0.04 7.75 7.70