============================================================================= 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 -0.527 -8.104 -12.012 -99.200 -91.000 TRP6 11 1.020 0.995 -6.305 -11.898 -99.200 -91.000 HIS 15 0.900 9.454 -6.791 -0.047 -99.200 -91.000 HIS 20 0.900 2.136 7.835 8.815 -99.200 -91.000 HIS 27 0.900 -9.598 11.395 1.233 -99.200 -91.000 HIS 29 0.900 -3.103 9.729 0.296 -99.200 -91.000 TYR 30 0.840 -1.788 3.633 5.414 -99.200 -91.000 TRP 34 1.040 3.373 -1.000 -6.692 -99.200 -91.000 TRP6 34 1.020 1.253 -1.652 -5.888 -99.200 -91.000 TYR 39 0.840 12.171 1.785 -0.082 -99.200 -91.000 TRP 44 1.040 4.275 8.187 -1.158 -99.200 -91.000 TRP6 44 1.020 3.795 7.806 1.121 -99.200 -91.000 TYR 54 0.840 -3.908 -0.809 1.213 -99.200 -91.000 PHE 57 1.000 1.457 -6.364 3.475 -99.200 -91.000 TYR 61 0.840 3.494 2.188 9.348 -99.200 -91.000 TRP 62 1.040 -2.088 2.518 10.919 -99.200 -91.000 TRP6 62 1.020 -1.157 4.649 11.317 -99.200 -91.000 HIS 64 0.900 7.207 -3.849 15.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ee1A19 GLY 1 HA2 0.03 -0.01 0.15 -0.51 4.01 3.67 2ee1A19 GLY 1 HA3 0.04 -0.05 0.21 -0.51 4.01 3.70 2ee1A19 SER 2 H 0.04 0.17 0.10 -0.55 8.46 8.22 2ee1A19 SER 2 HA 0.04 0.17 0.91 -0.75 4.49 4.86 2ee1A19 SER 2 HB2 0.04 0.00 0.02 -0.04 3.95 3.97 2ee1A19 SER 2 HB3 0.05 -0.03 0.15 -0.04 3.93 4.06 2ee1A19 SER 3 H 0.03 0.14 0.17 -0.55 8.46 8.25 2ee1A19 SER 3 HA 0.02 0.20 0.91 -0.75 4.49 4.86 2ee1A19 SER 3 HB2 0.02 -0.09 0.15 -0.04 3.95 3.99 2ee1A19 SER 3 HB3 0.02 0.02 -0.06 -0.04 3.93 3.88 2ee1A19 GLY 4 H 0.02 0.07 0.13 -0.55 8.43 8.10 2ee1A19 GLY 4 HA2 0.02 0.05 0.38 -0.51 4.01 3.94 2ee1A19 GLY 4 HA3 0.01 0.04 0.34 -0.51 4.01 3.90 2ee1A19 SER 5 H 0.01 0.12 0.19 -0.55 8.46 8.23 2ee1A19 SER 5 HA 0.01 0.19 0.91 -0.75 4.49 4.85 2ee1A19 SER 5 HB2 0.01 0.01 0.03 -0.04 3.95 3.97 2ee1A19 SER 5 HB3 0.01 -0.08 0.02 -0.04 3.93 3.85 2ee1A19 SER 6 H 0.01 0.08 0.14 -0.55 8.46 8.15 2ee1A19 SER 6 HA 0.00 0.19 0.81 -0.75 4.49 4.74 2ee1A19 SER 6 HB2 -0.00 -0.04 0.22 -0.04 3.95 4.08 2ee1A19 SER 6 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 2ee1A19 GLY 7 H -0.01 0.08 0.16 -0.55 8.43 8.11 2ee1A19 GLY 7 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 2ee1A19 GLY 7 HA3 -0.01 0.20 0.63 -0.51 4.01 4.32 2ee1A19 LYS 8 H -0.04 0.17 0.17 -0.55 8.42 8.17 2ee1A19 LYS 8 HA -0.09 0.20 0.99 -0.75 4.32 4.67 2ee1A19 LYS 8 HB2 -0.08 -0.03 0.12 -0.04 1.87 1.83 2ee1A19 LYS 8 HB3 -0.17 0.09 0.14 -0.04 1.79 1.81 2ee1A19 LYS 8 HG2 -0.05 -0.17 -0.21 -0.04 1.46 0.99 2ee1A19 LYS 8 HG3 -0.08 0.26 0.12 -0.04 1.46 1.72 2ee1A19 LYS 8 HD2 -0.16 0.01 0.11 -0.04 1.69 1.61 2ee1A19 LYS 8 HD3 -0.08 0.07 0.13 -0.04 1.68 1.76 2ee1A19 LYS 8 HE2 -0.05 -0.00 0.04 -0.04 2.99 2.94 2ee1A19 LYS 8 HE3 -0.04 -0.08 0.03 -0.04 2.99 2.86 2ee1A19 PRO 9 HA -0.06 0.06 0.48 -0.51 4.44 4.41 2ee1A19 PRO 9 HB2 -1.38 -0.13 0.01 -0.04 2.28 0.73 2ee1A19 PRO 9 HB3 0.11 0.08 0.12 -0.04 2.02 2.29 2ee1A19 PRO 9 HG2 -0.91 0.01 0.10 -0.04 2.03 1.19 2ee1A19 PRO 9 HG3 -0.45 0.08 0.09 -0.04 2.03 1.71 2ee1A19 PRO 9 HD2 -0.28 0.13 0.27 -0.04 3.68 3.75 2ee1A19 PRO 9 HD3 -0.15 0.18 0.22 -0.04 3.65 3.85 2ee1A19 GLU 10 H -0.01 0.11 0.21 -0.55 8.60 8.36 2ee1A19 GLU 10 HA -0.11 0.19 0.65 -0.75 4.29 4.27 2ee1A19 GLU 10 HB2 0.02 0.04 0.02 -0.04 2.09 2.13 2ee1A19 GLU 10 HB3 0.00 0.05 0.11 -0.04 1.99 2.11 2ee1A19 GLU 10 HG2 0.11 -0.02 0.17 -0.04 2.34 2.56 2ee1A19 GLU 10 HG3 0.16 -0.05 0.09 -0.04 2.34 2.49 2ee1A19 TRP 11 H 0.19 0.02 0.07 -0.55 7.97 7.71 2ee1A19 TRP 11 HA -0.03 0.08 0.31 -0.75 4.62 4.23 2ee1A19 TRP 11 HB2 -0.05 0.04 0.04 -0.04 3.23 3.21 2ee1A19 TRP 11 HB3 -0.04 0.01 0.11 -0.04 3.23 3.27 2ee1A19 TRP 11 HD1 -0.06 -0.04 0.10 -0.04 7.22 7.18 2ee1A19 TRP 11 HE1 -0.10 0.04 0.03 -0.04 10.20 10.13 2ee1A19 TRP 11 HE3 -0.10 -0.01 -0.25 -0.04 7.59 7.19 2ee1A19 TRP 11 HZ2 -0.18 0.03 0.00 -0.04 7.44 7.25 2ee1A19 TRP 11 HZ3 -0.22 -0.01 -0.05 -0.04 7.13 6.80 2ee1A19 TRP 11 HH2 -0.29 0.03 -0.02 -0.04 7.19 6.87 2ee1A19 MET 12 H -1.14 -0.05 -0.80 -0.55 8.47 5.94 2ee1A19 MET 12 HA -0.58 -0.04 0.46 -0.75 4.52 3.61 2ee1A19 MET 12 HB2 -0.94 0.11 0.02 -0.04 2.15 1.30 2ee1A19 MET 12 HB3 -0.64 0.03 -0.03 -0.04 2.03 1.34 2ee1A19 MET 12 HG2 -3.33 -0.08 -0.03 -0.04 2.63 -0.86 2ee1A19 MET 12 HG3 -1.39 0.02 0.02 -0.04 2.56 1.17 2ee1A19 MET 12 HE3 -1.96 0.01 -0.00 -0.04 2.10 0.11 2ee1A19 MET 13 H 0.04 0.04 0.28 -0.55 8.47 8.28 2ee1A19 MET 13 HA -0.03 0.25 0.88 -0.75 4.52 4.86 2ee1A19 MET 13 HB2 0.04 -0.11 0.03 -0.04 2.15 2.08 2ee1A19 MET 13 HB3 0.01 -0.01 0.10 -0.04 2.03 2.08 2ee1A19 MET 13 HG2 0.02 0.02 -0.09 -0.04 2.63 2.54 2ee1A19 MET 13 HG3 0.02 0.22 -0.24 -0.04 2.56 2.53 2ee1A19 MET 13 HE3 0.11 -0.02 0.06 -0.04 2.10 2.21 2ee1A19 ILE 14 H -0.15 0.26 0.07 -0.55 8.25 7.88 2ee1A19 ILE 14 HA -0.25 0.10 0.87 -0.75 4.18 4.14 2ee1A19 ILE 14 HB -1.26 0.08 0.08 -0.04 1.89 0.75 2ee1A19 ILE 14 HG12 -0.42 0.03 -0.23 -0.04 1.49 0.83 2ee1A19 ILE 14 HG13 -0.26 -0.00 -0.34 -0.04 1.21 0.56 2ee1A19 ILE 14 HG23 -0.68 -0.02 -0.27 -0.04 0.93 -0.08 2ee1A19 ILE 14 HD13 -0.27 0.01 -0.13 -0.04 0.88 0.46 2ee1A19 HIS 15 H -0.00 0.31 0.12 -0.55 8.41 8.30 2ee1A19 HIS 15 HA 0.08 0.04 0.46 -0.75 4.63 4.45 2ee1A19 HIS 15 HB2 -0.02 0.05 0.21 -0.04 3.26 3.47 2ee1A19 HIS 15 HB3 -0.06 -0.02 0.20 -0.04 3.20 3.28 2ee1A19 HIS 15 HD2 0.05 -0.00 -0.16 -0.04 6.97 6.81 2ee1A19 HIS 15 HE1 0.04 -0.00 -0.00 -0.04 7.75 7.74 2ee1A19 ARG 16 H 0.02 0.14 0.08 -0.55 8.46 8.15 2ee1A19 ARG 16 HA 0.37 0.07 0.37 -0.75 4.34 4.40 2ee1A19 ARG 16 HB2 0.04 0.03 0.00 -0.04 1.90 1.93 2ee1A19 ARG 16 HB3 0.18 0.23 -0.09 -0.04 1.80 2.08 2ee1A19 ARG 16 HG2 -0.11 -0.04 -0.21 -0.04 1.67 1.26 2ee1A19 ARG 16 HG3 -0.11 -0.04 -0.22 -0.04 1.67 1.25 2ee1A19 ARG 16 HD2 0.02 0.02 -0.09 -0.04 3.22 3.13 2ee1A19 ARG 16 HD3 -0.06 -0.03 -0.10 -0.04 3.22 3.00 2ee1A19 ILE 17 H 0.06 0.16 0.04 -0.55 8.25 7.96 2ee1A19 ILE 17 HA -0.23 0.06 0.43 -0.75 4.18 3.69 2ee1A19 ILE 17 HB -0.32 0.03 0.10 -0.04 1.89 1.66 2ee1A19 ILE 17 HG12 -0.11 0.01 -0.13 -0.04 1.49 1.22 2ee1A19 ILE 17 HG13 0.07 -0.09 -0.08 -0.04 1.21 1.08 2ee1A19 ILE 17 HG23 -0.51 -0.00 -0.25 -0.04 0.93 0.12 2ee1A19 ILE 17 HD13 -0.07 -0.02 -0.35 -0.04 0.88 0.40 2ee1A19 LEU 18 H -0.36 0.45 0.39 -0.55 8.37 8.31 2ee1A19 LEU 18 HA -0.15 0.02 0.35 -0.75 4.35 3.81 2ee1A19 LEU 18 HB2 -0.48 -0.06 0.14 -0.04 1.64 1.20 2ee1A19 LEU 18 HB3 -0.16 -0.04 0.02 -0.04 1.64 1.43 2ee1A19 LEU 18 HG -0.53 0.13 0.13 -0.04 1.64 1.32 2ee1A19 LEU 18 HD13 -1.14 -0.03 -0.08 -0.04 0.93 -0.36 2ee1A19 LEU 18 HD23 -0.45 -0.01 -0.01 -0.04 0.89 0.39 2ee1A19 ASN 19 H -0.41 0.17 0.04 -0.55 8.53 7.77 2ee1A19 ASN 19 HA -0.18 0.19 0.40 -0.75 4.76 4.42 2ee1A19 ASN 19 HB2 -0.02 0.08 -0.38 -0.04 2.88 2.52 2ee1A19 ASN 19 HB3 0.16 -0.05 -0.11 -0.04 2.79 2.74 2ee1A19 ASN 19 HD21 0.15 -0.05 -0.02 -0.04 7.03 7.07 2ee1A19 ASN 19 HD22 0.07 0.01 0.05 -0.04 7.74 7.82 2ee1A19 HIS 20 H 0.15 0.27 0.18 -0.55 8.41 8.46 2ee1A19 HIS 20 HA 0.34 0.16 1.03 -0.75 4.63 5.40 2ee1A19 HIS 20 HB2 -0.24 0.09 0.11 -0.04 3.26 3.18 2ee1A19 HIS 20 HB3 0.04 -0.01 -0.14 -0.04 3.20 3.05 2ee1A19 HIS 20 HD2 0.09 -0.05 -0.23 -0.04 6.97 6.74 2ee1A19 HIS 20 HE1 0.15 0.03 -0.01 -0.04 7.75 7.87 2ee1A19 SER 21 H 0.11 0.64 0.27 -0.55 8.46 8.94 2ee1A19 SER 21 HA -0.28 0.14 0.70 -0.75 4.49 4.29 2ee1A19 SER 21 HB2 -0.54 0.11 -0.18 -0.04 3.95 3.30 2ee1A19 SER 21 HB3 -1.06 -0.08 -0.10 -0.04 3.93 2.64 2ee1A19 VAL 22 H -0.14 0.22 0.08 -0.55 8.24 7.85 2ee1A19 VAL 22 HA -0.18 0.12 0.86 -0.75 4.13 4.18 2ee1A19 VAL 22 HB -0.03 0.00 0.12 -0.04 2.12 2.17 2ee1A19 VAL 22 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.74 2ee1A19 VAL 22 HG23 0.11 -0.02 -0.07 -0.04 0.95 0.93 2ee1A19 ASP 23 H -0.42 0.43 0.05 -0.55 8.40 7.91 2ee1A19 ASP 23 HA -0.19 0.08 0.30 -0.75 4.63 4.07 2ee1A19 ASP 23 HB2 -0.35 0.10 0.10 -0.04 2.71 2.52 2ee1A19 ASP 23 HB3 -0.14 -0.13 0.03 -0.04 2.70 2.43 2ee1A19 LYS 24 H -0.08 0.12 0.14 -0.55 8.42 8.05 2ee1A19 LYS 24 HA -0.04 0.16 0.36 -0.75 4.32 4.04 2ee1A19 LYS 24 HB2 -0.04 -0.01 0.15 -0.04 1.87 1.93 2ee1A19 LYS 24 HB3 -0.03 -0.03 0.05 -0.04 1.79 1.74 2ee1A19 LYS 24 HG2 -0.03 0.04 0.06 -0.04 1.46 1.50 2ee1A19 LYS 24 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.41 2ee1A19 LYS 24 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.53 2ee1A19 LYS 24 HD3 -0.01 0.05 -0.31 -0.04 1.68 1.37 2ee1A19 LYS 24 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2ee1A19 LYS 24 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2ee1A19 LYS 25 H -0.03 -0.01 -0.18 -0.55 8.42 7.65 2ee1A19 LYS 25 HA 0.02 0.11 0.38 -0.75 4.32 4.08 2ee1A19 LYS 25 HB2 0.01 -0.12 0.05 -0.04 1.87 1.76 2ee1A19 LYS 25 HB3 0.08 0.06 0.00 -0.04 1.79 1.89 2ee1A19 LYS 25 HG2 -0.01 0.05 0.02 -0.04 1.46 1.49 2ee1A19 LYS 25 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.38 2ee1A19 LYS 25 HD2 -0.11 -0.02 0.01 -0.04 1.69 1.53 2ee1A19 LYS 25 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 2ee1A19 LYS 25 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2ee1A19 LYS 25 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 2ee1A19 GLY 26 H 0.01 0.01 -0.53 -0.55 8.43 7.38 2ee1A19 GLY 26 HA2 0.00 0.13 0.15 -0.51 4.01 3.79 2ee1A19 GLY 26 HA3 0.04 0.21 0.77 -0.51 4.01 4.52 2ee1A19 HIS 27 H 0.29 0.02 -0.14 -0.55 8.41 8.04 2ee1A19 HIS 27 HA 0.06 0.06 0.37 -0.75 4.63 4.37 2ee1A19 HIS 27 HB2 0.10 -0.10 0.12 -0.04 3.26 3.34 2ee1A19 HIS 27 HB3 0.27 0.01 -0.01 -0.04 3.20 3.43 2ee1A19 HIS 27 HD2 0.03 -0.04 -0.12 -0.04 6.97 6.80 2ee1A19 HIS 27 HE1 0.06 0.06 -0.04 -0.04 7.75 7.79 2ee1A19 VAL 28 H 0.08 0.12 0.27 -0.55 8.24 8.16 2ee1A19 VAL 28 HA -0.05 0.09 0.60 -0.75 4.13 4.01 2ee1A19 VAL 28 HB 0.18 -0.05 0.14 -0.04 2.12 2.35 2ee1A19 VAL 28 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 2ee1A19 VAL 28 HG23 0.10 0.03 0.06 -0.04 0.95 1.10 2ee1A19 HIS 29 H -0.05 0.66 0.39 -0.55 8.41 8.87 2ee1A19 HIS 29 HA 0.17 0.04 0.92 -0.75 4.63 5.00 2ee1A19 HIS 29 HB2 -0.08 0.09 0.06 -0.04 3.26 3.29 2ee1A19 HIS 29 HB3 0.29 -0.07 -0.20 -0.04 3.20 3.18 2ee1A19 HIS 29 HD2 -0.11 0.01 -0.09 -0.04 6.97 6.73 2ee1A19 HIS 29 HE1 0.14 -0.06 -0.10 -0.04 7.75 7.69 2ee1A19 TYR 30 H 0.47 0.59 0.08 -0.55 8.29 8.88 2ee1A19 TYR 30 HA 0.29 0.23 1.09 -0.75 4.56 5.41 2ee1A19 TYR 30 HB2 0.18 0.07 0.11 -0.04 3.06 3.37 2ee1A19 TYR 30 HB3 -0.03 0.01 -0.05 -0.04 2.98 2.86 2ee1A19 TYR 30 HD2 0.08 0.05 -0.14 -0.04 7.15 7.11 2ee1A19 TYR 30 HE2 -0.13 0.03 -0.09 -0.04 6.85 6.62 2ee1A19 LEU 31 H -0.53 0.69 0.17 -0.55 8.37 8.16 2ee1A19 LEU 31 HA -1.17 0.00 0.46 -0.75 4.35 2.89 2ee1A19 LEU 31 HB2 -3.52 -0.00 -0.05 -0.04 1.64 -1.97 2ee1A19 LEU 31 HB3 -0.98 -0.24 0.21 -0.04 1.64 0.59 2ee1A19 LEU 31 HG -0.77 -0.04 -0.18 -0.04 1.64 0.62 2ee1A19 LEU 31 HD13 -1.21 0.09 -0.39 -0.04 0.93 -0.63 2ee1A19 LEU 31 HD23 -0.46 0.01 -0.14 -0.04 0.89 0.27 2ee1A19 ILE 32 H -0.47 0.27 0.50 -0.55 8.25 8.01 2ee1A19 ILE 32 HA -0.47 0.00 0.55 -0.75 4.18 3.51 2ee1A19 ILE 32 HB -0.97 0.05 0.17 -0.04 1.89 1.10 2ee1A19 ILE 32 HG12 -0.21 -0.06 -0.06 -0.04 1.49 1.11 2ee1A19 ILE 32 HG13 -0.20 0.28 0.14 -0.04 1.21 1.39 2ee1A19 ILE 32 HG23 -1.14 -0.02 -0.16 -0.04 0.93 -0.43 2ee1A19 ILE 32 HD13 -0.48 0.00 -0.02 -0.04 0.88 0.35 2ee1A19 LYS 33 H -0.46 0.17 0.16 -0.55 8.42 7.73 2ee1A19 LYS 33 HA -0.50 0.16 0.93 -0.75 4.32 4.15 2ee1A19 LYS 33 HB2 -0.58 0.04 0.07 -0.04 1.87 1.36 2ee1A19 LYS 33 HB3 -0.32 -0.06 0.28 -0.04 1.79 1.65 2ee1A19 LYS 33 HG2 -0.15 0.14 -0.38 -0.04 1.46 1.03 2ee1A19 LYS 33 HG3 -0.41 0.03 -0.09 -0.04 1.46 0.95 2ee1A19 LYS 33 HD2 -0.39 0.01 -0.01 -0.04 1.69 1.26 2ee1A19 LYS 33 HD3 -0.34 -0.10 -0.02 -0.04 1.68 1.18 2ee1A19 LYS 33 HE2 -0.11 0.12 -0.11 -0.04 2.99 2.85 2ee1A19 LYS 33 HE3 -0.12 -0.08 -0.17 -0.04 2.99 2.58 2ee1A19 TRP 34 H -0.65 0.21 0.02 -0.55 7.97 7.00 2ee1A19 TRP 34 HA -0.10 0.15 0.44 -0.75 4.62 4.36 2ee1A19 TRP 34 HB2 -0.02 0.01 0.16 -0.04 3.23 3.34 2ee1A19 TRP 34 HB3 -0.02 -0.07 0.09 -0.04 3.23 3.19 2ee1A19 TRP 34 HD1 -0.05 0.05 -0.02 -0.04 7.22 7.16 2ee1A19 TRP 34 HE1 -0.07 0.03 -0.00 -0.04 10.20 10.11 2ee1A19 TRP 34 HE3 -0.20 0.25 0.07 -0.04 7.59 7.67 2ee1A19 TRP 34 HZ2 -0.14 0.01 -0.04 -0.04 7.44 7.22 2ee1A19 TRP 34 HZ3 -0.30 0.02 -0.20 -0.04 7.13 6.61 2ee1A19 TRP 34 HH2 -0.26 -0.01 -0.08 -0.04 7.19 6.80 2ee1A19 ARG 35 H 0.15 0.06 0.19 -0.55 8.46 8.31 2ee1A19 ARG 35 HA 0.27 0.09 0.36 -0.75 4.34 4.30 2ee1A19 ARG 35 HB2 0.09 -0.11 0.09 -0.04 1.90 1.92 2ee1A19 ARG 35 HB3 0.02 0.06 -0.01 -0.04 1.80 1.83 2ee1A19 ARG 35 HG2 -0.08 0.03 0.06 -0.04 1.67 1.64 2ee1A19 ARG 35 HG3 0.04 -0.17 -0.23 -0.04 1.67 1.28 2ee1A19 ARG 35 HD2 0.00 -0.07 -0.10 -0.04 3.22 3.01 2ee1A19 ARG 35 HD3 -0.07 0.03 -0.04 -0.04 3.22 3.10 2ee1A19 ASP 36 H 0.19 -0.06 -0.25 -0.55 8.40 7.73 2ee1A19 ASP 36 HA 0.11 0.02 0.35 -0.75 4.63 4.36 2ee1A19 ASP 36 HB2 0.20 -0.02 0.08 -0.04 2.71 2.93 2ee1A19 ASP 36 HB3 0.21 -0.07 0.04 -0.04 2.70 2.84 2ee1A19 LEU 37 H 0.23 -0.08 -0.16 -0.55 8.37 7.82 2ee1A19 LEU 37 HA 0.11 0.03 0.53 -0.75 4.35 4.26 2ee1A19 LEU 37 HB2 0.27 0.00 0.02 -0.04 1.64 1.89 2ee1A19 LEU 37 HB3 0.14 -0.05 0.00 -0.04 1.64 1.70 2ee1A19 LEU 37 HG 0.17 -0.12 0.01 -0.04 1.64 1.66 2ee1A19 LEU 37 HD13 0.16 0.00 -0.05 -0.04 0.93 1.00 2ee1A19 LEU 37 HD23 0.08 0.01 -0.04 -0.04 0.89 0.90 2ee1A19 PRO 38 HA 0.07 0.20 0.38 -0.51 4.44 4.58 2ee1A19 PRO 38 HB2 0.08 -0.25 0.21 -0.04 2.28 2.27 2ee1A19 PRO 38 HB3 0.06 0.13 0.16 -0.04 2.02 2.32 2ee1A19 PRO 38 HG2 0.07 -0.16 -0.00 -0.04 2.03 1.89 2ee1A19 PRO 38 HG3 0.05 0.10 0.08 -0.04 2.03 2.22 2ee1A19 PRO 38 HD2 0.08 0.06 0.17 -0.04 3.68 3.95 2ee1A19 PRO 38 HD3 0.07 0.22 0.21 -0.04 3.65 4.11 2ee1A19 TYR 39 H 0.14 0.13 0.17 -0.55 8.29 8.18 2ee1A19 TYR 39 HA -0.07 0.20 0.61 -0.75 4.56 4.55 2ee1A19 TYR 39 HB2 -0.06 0.03 0.12 -0.04 3.06 3.10 2ee1A19 TYR 39 HB3 -0.04 -0.00 0.05 -0.04 2.98 2.95 2ee1A19 TYR 39 HD2 -0.09 0.01 -0.11 -0.04 7.15 6.92 2ee1A19 TYR 39 HE2 -0.11 0.02 -0.04 -0.04 6.85 6.68 2ee1A19 ASP 40 H 0.13 0.04 0.06 -0.55 8.40 8.08 2ee1A19 ASP 40 HA 0.12 0.14 0.39 -0.75 4.63 4.52 2ee1A19 ASP 40 HB2 0.06 -0.04 0.05 -0.04 2.71 2.74 2ee1A19 ASP 40 HB3 0.06 0.06 0.04 -0.04 2.70 2.82 2ee1A19 GLN 41 H 0.06 -0.08 -0.62 -0.55 8.47 7.29 2ee1A19 GLN 41 HA 0.07 0.14 0.56 -0.75 4.36 4.37 2ee1A19 GLN 41 HB2 0.08 -0.01 -0.06 -0.04 2.15 2.11 2ee1A19 GLN 41 HB3 0.11 -0.00 -0.07 -0.04 2.02 2.02 2ee1A19 GLN 41 HG2 0.06 0.05 -0.04 -0.04 2.40 2.43 2ee1A19 GLN 41 HG3 0.06 -0.07 -0.04 -0.04 2.39 2.30 2ee1A19 GLN 41 HE21 0.05 -0.02 0.01 -0.04 6.97 6.97 2ee1A19 GLN 41 HE22 0.04 -0.00 0.00 -0.04 7.69 7.69 2ee1A19 ALA 42 H -0.03 0.02 -0.47 -0.55 8.40 7.37 2ee1A19 ALA 42 HA -0.14 -0.11 0.37 -0.75 4.34 3.71 2ee1A19 ALA 42 HB3 -0.39 0.00 0.05 -0.04 1.41 1.03 2ee1A19 SER 43 H -0.33 0.29 0.30 -0.55 8.46 8.18 2ee1A19 SER 43 HA 0.01 0.17 0.89 -0.75 4.49 4.80 2ee1A19 SER 43 HB2 0.21 0.11 -0.05 -0.04 3.95 4.17 2ee1A19 SER 43 HB3 0.24 -0.06 0.01 -0.04 3.93 4.08 2ee1A19 TRP 44 H 0.24 0.15 0.14 -0.55 7.97 7.95 2ee1A19 TRP 44 HA -0.07 0.03 0.61 -0.75 4.62 4.43 2ee1A19 TRP 44 HB2 0.00 0.02 0.10 -0.04 3.23 3.31 2ee1A19 TRP 44 HB3 0.01 -0.04 -0.14 -0.04 3.23 3.02 2ee1A19 TRP 44 HD1 -0.00 0.04 -0.05 -0.04 7.22 7.17 2ee1A19 TRP 44 HE1 -0.01 0.05 -0.12 -0.04 10.20 10.08 2ee1A19 TRP 44 HE3 0.05 -0.06 -0.49 -0.04 7.59 7.05 2ee1A19 TRP 44 HZ2 -0.04 0.06 -0.19 -0.04 7.44 7.22 2ee1A19 TRP 44 HZ3 -0.04 0.12 -0.33 -0.04 7.13 6.84 2ee1A19 TRP 44 HH2 -0.09 0.02 -0.64 -0.04 7.19 6.44 2ee1A19 GLU 45 H 0.16 0.40 0.17 -0.55 8.60 8.79 2ee1A19 GLU 45 HA 0.05 0.11 0.95 -0.75 4.29 4.65 2ee1A19 GLU 45 HB2 -0.09 0.06 0.25 -0.04 2.09 2.27 2ee1A19 GLU 45 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.97 2ee1A19 GLU 45 HG2 -0.11 0.02 -0.52 -0.04 2.34 1.69 2ee1A19 GLU 45 HG3 -0.24 -0.03 -0.04 -0.04 2.34 1.99 2ee1A19 SER 46 H -0.12 0.15 0.10 -0.55 8.46 8.05 2ee1A19 SER 46 HA -0.18 0.06 0.41 -0.75 4.49 4.03 2ee1A19 SER 46 HB2 0.04 -0.13 0.01 -0.04 3.95 3.83 2ee1A19 SER 46 HB3 -0.08 0.08 0.10 -0.04 3.93 3.98 2ee1A19 GLU 47 H 0.40 0.49 0.31 -0.55 8.60 9.25 2ee1A19 GLU 47 HA 0.56 0.15 0.62 -0.75 4.29 4.86 2ee1A19 GLU 47 HB2 0.48 -0.03 0.16 -0.04 2.09 2.66 2ee1A19 GLU 47 HB3 0.52 0.08 0.04 -0.04 1.99 2.59 2ee1A19 GLU 47 HG2 0.26 0.08 0.17 -0.04 2.34 2.81 2ee1A19 GLU 47 HG3 0.23 -0.02 -0.22 -0.04 2.34 2.28 2ee1A19 ASP 48 H 0.22 -0.02 -0.77 -0.55 8.40 7.28 2ee1A19 ASP 48 HA 0.17 0.25 0.81 -0.75 4.63 5.10 2ee1A19 ASP 48 HB2 0.16 -0.08 -0.03 -0.04 2.71 2.73 2ee1A19 ASP 48 HB3 0.12 0.02 0.07 -0.04 2.70 2.87 2ee1A19 VAL 49 H 0.19 0.23 -0.23 -0.55 8.24 7.89 2ee1A19 VAL 49 HA 0.01 0.08 0.60 -0.75 4.13 4.07 2ee1A19 VAL 49 HB -0.14 0.03 -0.10 -0.04 2.12 1.87 2ee1A19 VAL 49 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 2ee1A19 VAL 49 HG23 -0.25 0.00 -0.03 -0.04 0.95 0.63 2ee1A19 GLU 50 H -0.02 0.14 0.12 -0.55 8.60 8.29 2ee1A19 GLU 50 HA 0.07 0.11 0.75 -0.75 4.29 4.46 2ee1A19 GLU 50 HB2 0.02 -0.00 -0.02 -0.04 2.09 2.05 2ee1A19 GLU 50 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 2ee1A19 GLU 50 HG2 -0.02 -0.02 0.16 -0.04 2.34 2.42 2ee1A19 GLU 50 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 2ee1A19 ILE 51 H 0.02 0.19 0.15 -0.55 8.25 8.06 2ee1A19 ILE 51 HA -0.09 0.22 0.79 -0.75 4.18 4.34 2ee1A19 ILE 51 HB -0.27 -0.04 -0.12 -0.04 1.89 1.42 2ee1A19 ILE 51 HG12 -0.07 0.07 -0.18 -0.04 1.49 1.27 2ee1A19 ILE 51 HG13 -0.32 -0.17 -1.02 -0.04 1.21 -0.34 2ee1A19 ILE 51 HG23 -0.07 0.05 -0.10 -0.04 0.93 0.78 2ee1A19 ILE 51 HD13 -0.53 -0.00 -0.16 -0.04 0.88 0.14 2ee1A19 GLN 52 H -0.06 0.30 0.11 -0.55 8.47 8.28 2ee1A19 GLN 52 HA 0.01 -0.04 0.40 -0.75 4.36 3.97 2ee1A19 GLN 52 HB2 -0.04 0.16 0.21 -0.04 2.15 2.43 2ee1A19 GLN 52 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.07 2ee1A19 GLN 52 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.34 2ee1A19 GLN 52 HG3 0.00 -0.02 0.07 -0.04 2.39 2.40 2ee1A19 GLN 52 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.92 2ee1A19 GLN 52 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2ee1A19 ASP 53 H 0.06 0.12 0.24 -0.55 8.40 8.27 2ee1A19 ASP 53 HA 0.09 -0.03 0.39 -0.75 4.63 4.33 2ee1A19 ASP 53 HB2 0.16 0.15 -0.23 -0.04 2.71 2.75 2ee1A19 ASP 53 HB3 0.21 -0.05 0.24 -0.04 2.70 3.06 2ee1A19 TYR 54 H 0.16 0.42 -0.14 -0.55 8.29 8.18 2ee1A19 TYR 54 HA -0.10 0.11 0.37 -0.75 4.56 4.19 2ee1A19 TYR 54 HB2 -0.05 0.02 0.10 -0.04 3.06 3.09 2ee1A19 TYR 54 HB3 -0.01 -0.08 0.17 -0.04 2.98 3.02 2ee1A19 TYR 54 HD2 -0.09 0.01 0.03 -0.04 7.15 7.06 2ee1A19 TYR 54 HE2 -0.05 -0.05 -0.04 -0.04 6.85 6.66 2ee1A19 ASP 55 H 0.07 0.11 -0.01 -0.55 8.40 8.03 2ee1A19 ASP 55 HA -0.19 0.11 0.34 -0.75 4.63 4.13 2ee1A19 ASP 55 HB2 0.02 -0.06 0.05 -0.04 2.71 2.69 2ee1A19 ASP 55 HB3 -0.01 0.07 -0.02 -0.04 2.70 2.70 2ee1A19 LEU 56 H 0.07 0.01 -0.51 -0.55 8.37 7.39 2ee1A19 LEU 56 HA 0.02 0.06 0.33 -0.75 4.35 4.00 2ee1A19 LEU 56 HB2 0.18 0.24 0.14 -0.04 1.64 2.16 2ee1A19 LEU 56 HB3 0.00 0.04 -0.00 -0.04 1.64 1.64 2ee1A19 LEU 56 HG 0.06 -0.12 0.04 -0.04 1.64 1.58 2ee1A19 LEU 56 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 2ee1A19 LEU 56 HD23 0.01 0.00 -0.02 -0.04 0.89 0.85 2ee1A19 PHE 57 H 0.39 0.41 -0.09 -0.55 8.34 8.49 2ee1A19 PHE 57 HA -0.04 0.02 0.40 -0.75 4.62 4.24 2ee1A19 PHE 57 HB2 -0.07 0.15 0.20 -0.04 3.15 3.39 2ee1A19 PHE 57 HB3 -0.10 -0.07 -0.03 -0.04 3.06 2.82 2ee1A19 PHE 57 HD2 -0.03 0.01 0.05 -0.04 7.28 7.27 2ee1A19 PHE 57 HE2 -0.01 0.07 -0.24 -0.04 7.38 7.16 2ee1A19 PHE 57 HZ -0.01 0.01 0.11 -0.04 7.32 7.39 2ee1A19 LYS 58 H -0.14 0.48 -0.09 -0.55 8.42 8.11 2ee1A19 LYS 58 HA -0.32 -0.01 0.32 -0.75 4.32 3.56 2ee1A19 LYS 58 HB2 -0.28 0.07 0.07 -0.04 1.87 1.69 2ee1A19 LYS 58 HB3 -0.47 -0.02 -0.01 -0.04 1.79 1.25 2ee1A19 LYS 58 HG2 -1.39 -0.03 -0.02 -0.04 1.46 -0.02 2ee1A19 LYS 58 HG3 -0.74 0.01 0.05 -0.04 1.46 0.74 2ee1A19 LYS 58 HD2 -2.85 -0.04 -0.17 -0.04 1.69 -1.40 2ee1A19 LYS 58 HD3 -0.70 -0.06 -0.18 -0.04 1.68 0.69 2ee1A19 LYS 58 HE2 -0.47 -0.03 -0.02 -0.04 2.99 2.44 2ee1A19 LYS 58 HE3 -0.32 0.06 -0.03 -0.04 2.99 2.66 2ee1A19 GLN 59 H -0.01 0.65 -0.23 -0.55 8.47 8.34 2ee1A19 GLN 59 HA 0.20 -0.02 0.40 -0.75 4.36 4.19 2ee1A19 GLN 59 HB2 0.03 -0.04 0.09 -0.04 2.15 2.19 2ee1A19 GLN 59 HB3 0.02 0.11 0.17 -0.04 2.02 2.28 2ee1A19 GLN 59 HG2 0.03 0.00 -0.17 -0.04 2.40 2.22 2ee1A19 GLN 59 HG3 0.05 -0.03 0.06 -0.04 2.39 2.43 2ee1A19 GLN 59 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 2ee1A19 GLN 59 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.57 2ee1A19 SER 60 H 0.01 0.59 -0.16 -0.55 8.46 8.36 2ee1A19 SER 60 HA 0.02 -0.00 0.49 -0.75 4.49 4.24 2ee1A19 SER 60 HB2 -0.09 0.07 0.13 -0.04 3.95 4.03 2ee1A19 SER 60 HB3 -0.07 -0.04 0.22 -0.04 3.93 4.00 2ee1A19 TYR 61 H 0.07 0.54 0.13 -0.55 8.29 8.48 2ee1A19 TYR 61 HA -0.02 -0.00 0.30 -0.75 4.56 4.08 2ee1A19 TYR 61 HB2 -0.10 -0.08 0.09 -0.04 3.06 2.93 2ee1A19 TYR 61 HB3 -0.26 0.05 0.07 -0.04 2.98 2.81 2ee1A19 TYR 61 HD2 -0.36 -0.01 -0.05 -0.04 7.15 6.69 2ee1A19 TYR 61 HE2 -0.35 -0.03 -0.09 -0.04 6.85 6.34 2ee1A19 TRP 62 H -0.02 0.36 -0.55 -0.55 7.97 7.21 2ee1A19 TRP 62 HA -0.42 -0.03 0.32 -0.75 4.62 3.74 2ee1A19 TRP 62 HB2 -0.07 0.16 0.12 -0.04 3.23 3.41 2ee1A19 TRP 62 HB3 -0.10 -0.05 -0.03 -0.04 3.23 3.01 2ee1A19 TRP 62 HD1 -0.03 0.04 -0.19 -0.04 7.22 7.00 2ee1A19 TRP 62 HE1 0.29 -0.08 -0.07 -0.04 10.20 10.30 2ee1A19 TRP 62 HE3 -0.25 0.06 0.02 -0.04 7.59 7.39 2ee1A19 TRP 62 HZ2 0.05 -0.06 -0.05 -0.04 7.44 7.33 2ee1A19 TRP 62 HZ3 -0.26 -0.00 -0.02 -0.04 7.13 6.80 2ee1A19 TRP 62 HH2 -0.41 -0.04 -0.05 -0.04 7.19 6.66 2ee1A19 ASN 63 H 0.17 0.40 0.01 -0.55 8.53 8.56 2ee1A19 ASN 63 HA 0.07 -0.05 0.39 -0.75 4.76 4.41 2ee1A19 ASN 63 HB2 0.07 0.11 0.27 -0.04 2.88 3.29 2ee1A19 ASN 63 HB3 0.06 -0.08 0.01 -0.04 2.79 2.75 2ee1A19 ASN 63 HD21 0.11 0.50 0.31 -0.04 7.03 7.91 2ee1A19 ASN 63 HD22 0.04 -0.15 0.08 -0.04 7.74 7.67 2ee1A19 HIS 64 H 0.13 0.43 -0.18 -0.55 8.41 8.24 2ee1A19 HIS 64 HA 0.00 0.03 0.30 -0.75 4.63 4.21 2ee1A19 HIS 64 HB2 0.00 -0.05 -0.01 -0.04 3.26 3.16 2ee1A19 HIS 64 HB3 0.02 0.04 0.00 -0.04 3.20 3.22 2ee1A19 HIS 64 HD2 0.00 -0.00 -0.02 -0.04 6.97 6.91 2ee1A19 HIS 64 HE1 0.02 -0.03 0.00 -0.04 7.75 7.69