============================================================================= 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 -1.274 -7.811 -11.887 -99.200 -91.000 TRP6 11 1.020 0.682 -6.491 -11.927 -99.200 -91.000 HIS 15 0.900 9.364 -6.577 -0.409 -99.200 -91.000 HIS 20 0.900 2.014 7.384 8.947 -99.200 -91.000 HIS 27 0.900 -9.784 10.611 1.455 -99.200 -91.000 HIS 29 0.900 -3.004 9.592 0.230 -99.200 -91.000 TYR 30 0.840 -1.658 3.572 5.452 -99.200 -91.000 TRP 34 1.040 3.346 -0.867 -6.826 -99.200 -91.000 TRP6 34 1.020 1.218 -1.526 -6.051 -99.200 -91.000 TYR 39 0.840 12.811 2.085 -0.579 -99.200 -91.000 TRP 44 1.040 4.365 8.192 -1.083 -99.200 -91.000 TRP6 44 1.020 3.767 7.799 1.165 -99.200 -91.000 TYR 54 0.840 -4.034 -0.615 1.195 -99.200 -91.000 PHE 57 1.000 1.511 -6.401 3.530 -99.200 -91.000 TYR 61 0.840 3.830 2.061 9.098 -99.200 -91.000 TRP 62 1.040 -2.259 2.436 10.889 -99.200 -91.000 TRP6 62 1.020 -1.325 4.575 11.238 -99.200 -91.000 HIS 64 0.900 4.307 -5.081 15.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ee1A12 GLY 1 HA2 0.01 -0.08 0.16 -0.51 4.01 3.59 2ee1A12 GLY 1 HA3 0.01 -0.00 0.16 -0.51 4.01 3.66 2ee1A12 SER 2 H 0.01 0.09 0.08 -0.55 8.46 8.09 2ee1A12 SER 2 HA 0.01 0.06 0.39 -0.75 4.49 4.19 2ee1A12 SER 2 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 2ee1A12 SER 2 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 2ee1A12 SER 3 H 0.01 0.01 -0.12 -0.55 8.46 7.81 2ee1A12 SER 3 HA 0.01 0.13 0.76 -0.75 4.49 4.63 2ee1A12 SER 3 HB2 0.01 -0.03 0.09 -0.04 3.95 3.97 2ee1A12 SER 3 HB3 0.01 -0.05 0.03 -0.04 3.93 3.87 2ee1A12 GLY 4 H 0.01 0.04 0.12 -0.55 8.43 8.05 2ee1A12 GLY 4 HA2 0.01 0.07 0.33 -0.51 4.01 3.90 2ee1A12 GLY 4 HA3 0.01 -0.01 0.30 -0.51 4.01 3.79 2ee1A12 SER 5 H 0.01 0.19 0.17 -0.55 8.46 8.28 2ee1A12 SER 5 HA 0.01 0.12 0.73 -0.75 4.49 4.59 2ee1A12 SER 5 HB2 0.01 0.18 -0.16 -0.04 3.95 3.93 2ee1A12 SER 5 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 2ee1A12 SER 6 H 0.01 0.22 0.03 -0.55 8.46 8.17 2ee1A12 SER 6 HA 0.01 0.15 0.92 -0.75 4.49 4.81 2ee1A12 SER 6 HB2 0.01 -0.01 -0.10 -0.04 3.95 3.81 2ee1A12 SER 6 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 2ee1A12 GLY 7 H 0.00 0.16 -0.03 -0.55 8.43 8.01 2ee1A12 GLY 7 HA2 -0.00 0.16 0.75 -0.51 4.01 4.40 2ee1A12 GLY 7 HA3 -0.00 -0.00 0.38 -0.51 4.01 3.87 2ee1A12 LYS 8 H -0.02 0.17 0.20 -0.55 8.42 8.22 2ee1A12 LYS 8 HA -0.08 0.18 0.81 -0.75 4.32 4.48 2ee1A12 LYS 8 HB2 -0.06 0.16 0.15 -0.04 1.87 2.08 2ee1A12 LYS 8 HB3 -0.13 0.06 0.10 -0.04 1.79 1.77 2ee1A12 LYS 8 HG2 -0.04 0.01 -0.44 -0.04 1.46 0.95 2ee1A12 LYS 8 HG3 -0.06 -0.12 -0.08 -0.04 1.46 1.17 2ee1A12 LYS 8 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 2ee1A12 LYS 8 HD3 -0.11 0.04 0.15 -0.04 1.68 1.72 2ee1A12 LYS 8 HE2 -0.02 -0.00 0.05 -0.04 2.99 2.97 2ee1A12 LYS 8 HE3 -0.02 0.07 0.02 -0.04 2.99 3.02 2ee1A12 PRO 9 HA -0.02 0.07 0.48 -0.51 4.44 4.46 2ee1A12 PRO 9 HB2 -1.14 -0.18 0.06 -0.04 2.28 0.98 2ee1A12 PRO 9 HB3 0.15 0.08 0.13 -0.04 2.02 2.34 2ee1A12 PRO 9 HG2 -0.86 0.01 0.05 -0.04 2.03 1.19 2ee1A12 PRO 9 HG3 -0.51 0.08 0.08 -0.04 2.03 1.64 2ee1A12 PRO 9 HD2 -0.27 0.14 0.24 -0.04 3.68 3.74 2ee1A12 PRO 9 HD3 -0.15 0.18 0.17 -0.04 3.65 3.80 2ee1A12 GLU 10 H 0.05 0.07 0.23 -0.55 8.60 8.40 2ee1A12 GLU 10 HA -0.08 0.22 0.81 -0.75 4.29 4.48 2ee1A12 GLU 10 HB2 0.03 0.04 0.05 -0.04 2.09 2.17 2ee1A12 GLU 10 HB3 0.02 0.05 0.08 -0.04 1.99 2.10 2ee1A12 GLU 10 HG2 0.12 -0.05 0.17 -0.04 2.34 2.55 2ee1A12 GLU 10 HG3 0.17 -0.01 0.05 -0.04 2.34 2.51 2ee1A12 TRP 11 H 0.20 -0.04 0.12 -0.55 7.97 7.71 2ee1A12 TRP 11 HA -0.02 0.10 0.39 -0.75 4.62 4.34 2ee1A12 TRP 11 HB2 -0.04 0.04 0.02 -0.04 3.23 3.21 2ee1A12 TRP 11 HB3 -0.04 0.01 0.12 -0.04 3.23 3.29 2ee1A12 TRP 11 HD1 -0.06 -0.06 0.14 -0.04 7.22 7.21 2ee1A12 TRP 11 HE1 -0.10 0.04 0.05 -0.04 10.20 10.15 2ee1A12 TRP 11 HE3 -0.07 0.01 -0.23 -0.04 7.59 7.25 2ee1A12 TRP 11 HZ2 -0.19 0.04 0.01 -0.04 7.44 7.26 2ee1A12 TRP 11 HZ3 -0.15 -0.01 -0.05 -0.04 7.13 6.89 2ee1A12 TRP 11 HH2 -0.25 0.04 -0.01 -0.04 7.19 6.93 2ee1A12 MET 12 H -1.36 -0.08 -0.38 -0.55 8.47 6.10 2ee1A12 MET 12 HA -0.62 -0.05 0.35 -0.75 4.52 3.45 2ee1A12 MET 12 HB2 -0.91 0.04 -0.05 -0.04 2.15 1.18 2ee1A12 MET 12 HB3 -0.53 0.07 -0.10 -0.04 2.03 1.43 2ee1A12 MET 12 HG2 -2.92 -0.08 0.01 -0.04 2.63 -0.39 2ee1A12 MET 12 HG3 -1.53 0.05 0.01 -0.04 2.56 1.04 2ee1A12 MET 12 HE3 -2.07 0.01 0.01 -0.04 2.10 0.01 2ee1A12 MET 13 H 0.04 0.01 0.22 -0.55 8.47 8.19 2ee1A12 MET 13 HA -0.03 0.28 0.89 -0.75 4.52 4.91 2ee1A12 MET 13 HB2 0.05 -0.12 0.00 -0.04 2.15 2.04 2ee1A12 MET 13 HB3 0.02 0.05 0.09 -0.04 2.03 2.14 2ee1A12 MET 13 HG2 0.06 0.03 -0.01 -0.04 2.63 2.67 2ee1A12 MET 13 HG3 0.04 0.31 -0.21 -0.04 2.56 2.66 2ee1A12 MET 13 HE3 0.15 0.04 0.08 -0.04 2.10 2.33 2ee1A12 ILE 14 H -0.17 0.26 0.02 -0.55 8.25 7.80 2ee1A12 ILE 14 HA -0.29 0.13 0.84 -0.75 4.18 4.11 2ee1A12 ILE 14 HB -1.19 0.07 0.09 -0.04 1.89 0.82 2ee1A12 ILE 14 HG12 -0.38 0.05 -0.29 -0.04 1.49 0.82 2ee1A12 ILE 14 HG13 -0.27 0.02 -0.30 -0.04 1.21 0.61 2ee1A12 ILE 14 HG23 -0.66 -0.02 -0.23 -0.04 0.93 -0.01 2ee1A12 ILE 14 HD13 -0.26 0.01 -0.14 -0.04 0.88 0.45 2ee1A12 HIS 15 H 0.02 0.21 0.06 -0.55 8.41 8.15 2ee1A12 HIS 15 HA 0.07 -0.00 0.38 -0.75 4.63 4.32 2ee1A12 HIS 15 HB2 0.01 0.04 0.20 -0.04 3.26 3.47 2ee1A12 HIS 15 HB3 -0.02 -0.04 0.20 -0.04 3.20 3.30 2ee1A12 HIS 15 HD2 0.06 0.00 -0.26 -0.04 6.97 6.72 2ee1A12 HIS 15 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.72 2ee1A12 ARG 16 H 0.07 0.14 -0.02 -0.55 8.46 8.11 2ee1A12 ARG 16 HA 0.44 0.09 0.40 -0.75 4.34 4.52 2ee1A12 ARG 16 HB2 0.15 0.02 0.02 -0.04 1.90 2.05 2ee1A12 ARG 16 HB3 0.28 0.20 -0.15 -0.04 1.80 2.09 2ee1A12 ARG 16 HG2 0.19 -0.05 -0.19 -0.04 1.67 1.58 2ee1A12 ARG 16 HG3 0.05 -0.04 -0.27 -0.04 1.67 1.37 2ee1A12 ARG 16 HD2 0.08 0.08 -0.16 -0.04 3.22 3.18 2ee1A12 ARG 16 HD3 0.12 0.00 -0.09 -0.04 3.22 3.21 2ee1A12 ILE 17 H 0.16 0.16 0.04 -0.55 8.25 8.06 2ee1A12 ILE 17 HA -0.20 0.05 0.40 -0.75 4.18 3.67 2ee1A12 ILE 17 HB -0.19 0.03 0.10 -0.04 1.89 1.79 2ee1A12 ILE 17 HG12 -0.20 0.01 -0.14 -0.04 1.49 1.12 2ee1A12 ILE 17 HG13 0.06 -0.07 -0.09 -0.04 1.21 1.07 2ee1A12 ILE 17 HG23 -0.76 0.01 -0.27 -0.04 0.93 -0.13 2ee1A12 ILE 17 HD13 -0.22 0.02 -0.35 -0.04 0.88 0.29 2ee1A12 LEU 18 H -0.27 0.46 0.36 -0.55 8.37 8.38 2ee1A12 LEU 18 HA -0.05 0.04 0.37 -0.75 4.35 3.96 2ee1A12 LEU 18 HB2 -0.39 -0.08 0.16 -0.04 1.64 1.29 2ee1A12 LEU 18 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.53 2ee1A12 LEU 18 HG -0.31 0.20 0.14 -0.04 1.64 1.62 2ee1A12 LEU 18 HD13 -0.44 -0.03 -0.05 -0.04 0.93 0.36 2ee1A12 LEU 18 HD23 0.04 0.04 -0.00 -0.04 0.89 0.92 2ee1A12 ASN 19 H -0.40 0.15 0.07 -0.55 8.53 7.80 2ee1A12 ASN 19 HA -0.11 0.20 0.39 -0.75 4.76 4.49 2ee1A12 ASN 19 HB2 0.01 0.13 -0.33 -0.04 2.88 2.65 2ee1A12 ASN 19 HB3 0.11 -0.08 -0.11 -0.04 2.79 2.67 2ee1A12 ASN 19 HD21 0.11 0.14 0.12 -0.04 7.03 7.35 2ee1A12 ASN 19 HD22 0.11 -0.01 0.08 -0.04 7.74 7.87 2ee1A12 HIS 20 H 0.07 0.28 0.18 -0.55 8.41 8.40 2ee1A12 HIS 20 HA 0.29 0.17 1.03 -0.75 4.63 5.36 2ee1A12 HIS 20 HB2 -0.38 0.11 0.11 -0.04 3.26 3.07 2ee1A12 HIS 20 HB3 -0.16 -0.02 -0.15 -0.04 3.20 2.83 2ee1A12 HIS 20 HD2 0.10 -0.06 -0.24 -0.04 6.97 6.72 2ee1A12 HIS 20 HE1 0.20 0.04 -0.00 -0.04 7.75 7.94 2ee1A12 SER 21 H 0.11 0.60 0.27 -0.55 8.46 8.90 2ee1A12 SER 21 HA -0.19 0.15 0.69 -0.75 4.49 4.39 2ee1A12 SER 21 HB2 -0.36 0.12 -0.08 -0.04 3.95 3.59 2ee1A12 SER 21 HB3 -1.09 -0.08 -0.14 -0.04 3.93 2.58 2ee1A12 VAL 22 H -0.13 0.24 0.11 -0.55 8.24 7.91 2ee1A12 VAL 22 HA -0.24 0.17 0.89 -0.75 4.13 4.19 2ee1A12 VAL 22 HB -0.04 0.02 0.08 -0.04 2.12 2.14 2ee1A12 VAL 22 HG13 -0.05 0.08 -0.35 -0.04 0.97 0.61 2ee1A12 VAL 22 HG23 0.06 -0.01 -0.22 -0.04 0.95 0.74 2ee1A12 ASP 23 H -0.41 0.23 0.05 -0.55 8.40 7.73 2ee1A12 ASP 23 HA -0.17 0.21 0.57 -0.75 4.63 4.48 2ee1A12 ASP 23 HB2 -0.12 -0.13 0.18 -0.04 2.71 2.60 2ee1A12 ASP 23 HB3 -0.23 0.09 0.05 -0.04 2.70 2.56 2ee1A12 LYS 24 H -0.08 0.15 0.14 -0.55 8.42 8.08 2ee1A12 LYS 24 HA -0.04 0.16 0.37 -0.75 4.32 4.06 2ee1A12 LYS 24 HB2 -0.03 -0.08 0.15 -0.04 1.87 1.87 2ee1A12 LYS 24 HB3 -0.02 0.08 0.01 -0.04 1.79 1.81 2ee1A12 LYS 24 HG2 -0.05 -0.05 0.11 -0.04 1.46 1.43 2ee1A12 LYS 24 HG3 -0.03 0.03 0.05 -0.04 1.46 1.47 2ee1A12 LYS 24 HD2 -0.02 0.03 0.03 -0.04 1.69 1.68 2ee1A12 LYS 24 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 2ee1A12 LYS 24 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 2ee1A12 LYS 24 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 2ee1A12 LYS 25 H -0.03 0.04 -0.10 -0.55 8.42 7.78 2ee1A12 LYS 25 HA 0.03 0.09 0.30 -0.75 4.32 3.99 2ee1A12 LYS 25 HB2 -0.00 -0.10 0.03 -0.04 1.87 1.75 2ee1A12 LYS 25 HB3 0.01 0.06 0.00 -0.04 1.79 1.82 2ee1A12 LYS 25 HG2 -0.02 0.05 0.06 -0.04 1.46 1.51 2ee1A12 LYS 25 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.41 2ee1A12 LYS 25 HD2 -0.12 -0.02 0.01 -0.04 1.69 1.52 2ee1A12 LYS 25 HD3 -0.13 0.04 0.01 -0.04 1.68 1.56 2ee1A12 LYS 25 HE2 -0.04 0.03 0.01 -0.04 2.99 2.95 2ee1A12 LYS 25 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 2ee1A12 GLY 26 H -0.01 0.16 -0.96 -0.55 8.43 7.08 2ee1A12 GLY 26 HA2 -0.00 0.09 0.19 -0.51 4.01 3.78 2ee1A12 GLY 26 HA3 0.04 0.17 0.65 -0.51 4.01 4.35 2ee1A12 HIS 27 H 0.15 -0.05 -0.28 -0.55 8.41 7.68 2ee1A12 HIS 27 HA 0.06 0.17 0.69 -0.75 4.63 4.79 2ee1A12 HIS 27 HB2 0.13 -0.10 0.06 -0.04 3.26 3.32 2ee1A12 HIS 27 HB3 0.23 -0.01 -0.04 -0.04 3.20 3.34 2ee1A12 HIS 27 HD2 0.03 0.12 -0.35 -0.04 6.97 6.72 2ee1A12 HIS 27 HE1 0.06 0.02 -0.04 -0.04 7.75 7.75 2ee1A12 VAL 28 H 0.06 0.21 0.17 -0.55 8.24 8.13 2ee1A12 VAL 28 HA -0.01 0.04 0.37 -0.75 4.13 3.77 2ee1A12 VAL 28 HB 0.15 -0.03 0.12 -0.04 2.12 2.32 2ee1A12 VAL 28 HG13 -0.10 0.02 -0.19 -0.04 0.97 0.66 2ee1A12 VAL 28 HG23 0.12 0.03 0.02 -0.04 0.95 1.08 2ee1A12 HIS 29 H -0.04 0.56 0.37 -0.55 8.41 8.75 2ee1A12 HIS 29 HA 0.10 0.05 0.99 -0.75 4.63 5.01 2ee1A12 HIS 29 HB2 -0.14 0.17 0.14 -0.04 3.26 3.39 2ee1A12 HIS 29 HB3 0.27 -0.07 -0.14 -0.04 3.20 3.21 2ee1A12 HIS 29 HD2 -0.12 -0.00 -0.10 -0.04 6.97 6.71 2ee1A12 HIS 29 HE1 0.09 -0.08 -0.04 -0.04 7.75 7.69 2ee1A12 TYR 30 H 0.38 0.83 0.26 -0.55 8.29 9.20 2ee1A12 TYR 30 HA 0.19 0.24 1.12 -0.75 4.56 5.36 2ee1A12 TYR 30 HB2 0.12 0.05 0.09 -0.04 3.06 3.27 2ee1A12 TYR 30 HB3 -0.13 -0.00 -0.06 -0.04 2.98 2.75 2ee1A12 TYR 30 HD2 -0.08 0.05 -0.15 -0.04 7.15 6.92 2ee1A12 TYR 30 HE2 -0.37 0.02 -0.09 -0.04 6.85 6.36 2ee1A12 LEU 31 H -0.66 0.69 0.17 -0.55 8.37 8.03 2ee1A12 LEU 31 HA -1.32 -0.02 0.41 -0.75 4.35 2.67 2ee1A12 LEU 31 HB2 -3.19 0.00 -0.02 -0.04 1.64 -1.61 2ee1A12 LEU 31 HB3 -0.93 -0.24 0.23 -0.04 1.64 0.66 2ee1A12 LEU 31 HG -0.71 -0.02 -0.13 -0.04 1.64 0.74 2ee1A12 LEU 31 HD13 -1.25 0.06 -0.35 -0.04 0.93 -0.65 2ee1A12 LEU 31 HD23 -0.50 0.01 -0.11 -0.04 0.89 0.25 2ee1A12 ILE 32 H -0.47 0.30 0.51 -0.55 8.25 8.04 2ee1A12 ILE 32 HA -0.45 -0.01 0.49 -0.75 4.18 3.46 2ee1A12 ILE 32 HB -0.90 0.08 0.17 -0.04 1.89 1.19 2ee1A12 ILE 32 HG12 -0.25 -0.06 -0.07 -0.04 1.49 1.07 2ee1A12 ILE 32 HG13 -0.22 0.33 0.16 -0.04 1.21 1.44 2ee1A12 ILE 32 HG23 -1.16 -0.02 -0.17 -0.04 0.93 -0.46 2ee1A12 ILE 32 HD13 -0.49 -0.00 -0.04 -0.04 0.88 0.31 2ee1A12 LYS 33 H -0.40 0.18 0.15 -0.55 8.42 7.79 2ee1A12 LYS 33 HA -0.43 0.12 0.92 -0.75 4.32 4.18 2ee1A12 LYS 33 HB2 -0.26 0.04 0.06 -0.04 1.87 1.67 2ee1A12 LYS 33 HB3 -0.15 -0.06 0.25 -0.04 1.79 1.80 2ee1A12 LYS 33 HG2 -0.09 0.10 -0.38 -0.04 1.46 1.05 2ee1A12 LYS 33 HG3 -0.14 0.04 -0.05 -0.04 1.46 1.27 2ee1A12 LYS 33 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.68 2ee1A12 LYS 33 HD3 -0.29 -0.08 -0.02 -0.04 1.68 1.25 2ee1A12 LYS 33 HE2 -0.01 -0.03 -0.31 -0.04 2.99 2.60 2ee1A12 LYS 33 HE3 -0.18 -0.05 -0.07 -0.04 2.99 2.64 2ee1A12 TRP 34 H -0.59 0.20 0.03 -0.55 7.97 7.07 2ee1A12 TRP 34 HA -0.09 0.13 0.43 -0.75 4.62 4.32 2ee1A12 TRP 34 HB2 -0.04 0.04 0.12 -0.04 3.23 3.30 2ee1A12 TRP 34 HB3 -0.06 -0.09 0.05 -0.04 3.23 3.10 2ee1A12 TRP 34 HD1 -0.07 0.10 0.01 -0.04 7.22 7.21 2ee1A12 TRP 34 HE1 -0.09 0.03 0.01 -0.04 10.20 10.11 2ee1A12 TRP 34 HE3 -0.22 0.18 0.09 -0.04 7.59 7.60 2ee1A12 TRP 34 HZ2 -0.16 0.02 -0.04 -0.04 7.44 7.23 2ee1A12 TRP 34 HZ3 -0.31 0.00 -0.20 -0.04 7.13 6.58 2ee1A12 TRP 34 HH2 -0.27 -0.01 -0.08 -0.04 7.19 6.79 2ee1A12 ARG 35 H 0.18 0.01 0.19 -0.55 8.46 8.29 2ee1A12 ARG 35 HA 0.38 0.09 0.34 -0.75 4.34 4.40 2ee1A12 ARG 35 HB2 0.14 -0.15 0.14 -0.04 1.90 1.98 2ee1A12 ARG 35 HB3 0.14 0.08 0.00 -0.04 1.80 1.98 2ee1A12 ARG 35 HG2 -0.03 0.06 0.09 -0.04 1.67 1.76 2ee1A12 ARG 35 HG3 0.07 -0.18 -0.04 -0.04 1.67 1.48 2ee1A12 ARG 35 HD2 -0.01 0.03 -0.13 -0.04 3.22 3.07 2ee1A12 ARG 35 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.18 2ee1A12 ASP 36 H 0.18 -0.04 -0.10 -0.55 8.40 7.89 2ee1A12 ASP 36 HA 0.12 0.00 0.32 -0.75 4.63 4.32 2ee1A12 ASP 36 HB2 0.14 0.03 -0.04 -0.04 2.71 2.79 2ee1A12 ASP 36 HB3 0.17 -0.02 0.08 -0.04 2.70 2.89 2ee1A12 LEU 37 H 0.20 -0.10 -0.30 -0.55 8.37 7.62 2ee1A12 LEU 37 HA 0.10 -0.01 0.47 -0.75 4.35 4.15 2ee1A12 LEU 37 HB2 0.24 0.03 0.00 -0.04 1.64 1.88 2ee1A12 LEU 37 HB3 0.12 -0.04 -0.01 -0.04 1.64 1.67 2ee1A12 LEU 37 HG 0.13 -0.13 -0.00 -0.04 1.64 1.60 2ee1A12 LEU 37 HD13 0.12 0.01 -0.02 -0.04 0.93 1.00 2ee1A12 LEU 37 HD23 0.07 0.00 -0.01 -0.04 0.89 0.91 2ee1A12 PRO 38 HA 0.05 0.20 0.40 -0.51 4.44 4.58 2ee1A12 PRO 38 HB2 0.06 -0.27 0.20 -0.04 2.28 2.23 2ee1A12 PRO 38 HB3 0.05 0.12 0.16 -0.04 2.02 2.30 2ee1A12 PRO 38 HG2 0.04 -0.10 -0.04 -0.04 2.03 1.89 2ee1A12 PRO 38 HG3 0.04 0.09 0.06 -0.04 2.03 2.18 2ee1A12 PRO 38 HD2 0.07 0.06 0.17 -0.04 3.68 3.94 2ee1A12 PRO 38 HD3 0.06 0.19 0.21 -0.04 3.65 4.07 2ee1A12 TYR 39 H 0.12 0.15 0.18 -0.55 8.29 8.18 2ee1A12 TYR 39 HA -0.09 0.21 0.62 -0.75 4.56 4.54 2ee1A12 TYR 39 HB2 -0.09 0.06 0.09 -0.04 3.06 3.08 2ee1A12 TYR 39 HB3 -0.05 -0.02 0.08 -0.04 2.98 2.96 2ee1A12 TYR 39 HD2 -0.09 0.01 -0.08 -0.04 7.15 6.94 2ee1A12 TYR 39 HE2 -0.08 0.01 -0.02 -0.04 6.85 6.72 2ee1A12 ASP 40 H 0.07 0.05 -0.01 -0.55 8.40 7.96 2ee1A12 ASP 40 HA -0.03 0.19 0.56 -0.75 4.63 4.58 2ee1A12 ASP 40 HB2 0.07 -0.03 0.08 -0.04 2.71 2.79 2ee1A12 ASP 40 HB3 0.03 0.01 0.00 -0.04 2.70 2.71 2ee1A12 GLN 41 H -0.02 0.03 -0.76 -0.55 8.47 7.18 2ee1A12 GLN 41 HA 0.02 0.22 0.82 -0.75 4.36 4.66 2ee1A12 GLN 41 HB2 0.06 0.05 -0.08 -0.04 2.15 2.14 2ee1A12 GLN 41 HB3 0.07 -0.01 0.06 -0.04 2.02 2.10 2ee1A12 GLN 41 HG2 0.03 -0.09 -0.31 -0.04 2.40 2.00 2ee1A12 GLN 41 HG3 0.04 -0.01 -0.02 -0.04 2.39 2.37 2ee1A12 GLN 41 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 2ee1A12 GLN 41 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.67 2ee1A12 ALA 42 H -0.14 0.01 -0.37 -0.55 8.40 7.35 2ee1A12 ALA 42 HA -0.13 -0.05 0.39 -0.75 4.34 3.79 2ee1A12 ALA 42 HB3 -0.41 0.04 0.03 -0.04 1.41 1.03 2ee1A12 SER 43 H -0.37 0.41 0.29 -0.55 8.46 8.25 2ee1A12 SER 43 HA -0.02 0.10 0.76 -0.75 4.49 4.58 2ee1A12 SER 43 HB2 0.22 0.10 -0.13 -0.04 3.95 4.09 2ee1A12 SER 43 HB3 0.24 -0.03 0.01 -0.04 3.93 4.12 2ee1A12 TRP 44 H 0.20 0.13 0.12 -0.55 7.97 7.87 2ee1A12 TRP 44 HA -0.11 0.00 0.51 -0.75 4.62 4.27 2ee1A12 TRP 44 HB2 -0.02 0.02 0.08 -0.04 3.23 3.27 2ee1A12 TRP 44 HB3 -0.01 -0.03 -0.12 -0.04 3.23 3.03 2ee1A12 TRP 44 HD1 -0.04 0.04 -0.05 -0.04 7.22 7.13 2ee1A12 TRP 44 HE1 -0.05 0.05 -0.10 -0.04 10.20 10.05 2ee1A12 TRP 44 HE3 0.01 -0.04 -0.40 -0.04 7.59 7.13 2ee1A12 TRP 44 HZ2 -0.06 0.06 -0.18 -0.04 7.44 7.21 2ee1A12 TRP 44 HZ3 -0.06 0.13 -0.42 -0.04 7.13 6.74 2ee1A12 TRP 44 HH2 -0.10 0.00 -0.62 -0.04 7.19 6.43 2ee1A12 GLU 45 H 0.21 0.29 0.14 -0.55 8.60 8.70 2ee1A12 GLU 45 HA 0.00 0.08 0.83 -0.75 4.29 4.45 2ee1A12 GLU 45 HB2 -0.12 0.06 0.19 -0.04 2.09 2.17 2ee1A12 GLU 45 HB3 -0.08 -0.01 0.08 -0.04 1.99 1.94 2ee1A12 GLU 45 HG2 -0.14 0.08 -0.61 -0.04 2.34 1.63 2ee1A12 GLU 45 HG3 -0.22 -0.04 -0.06 -0.04 2.34 1.98 2ee1A12 SER 46 H -0.17 0.13 0.15 -0.55 8.46 8.02 2ee1A12 SER 46 HA -0.31 0.11 0.49 -0.75 4.49 4.02 2ee1A12 SER 46 HB2 -0.55 0.06 0.12 -0.04 3.95 3.54 2ee1A12 SER 46 HB3 -0.04 -0.06 0.11 -0.04 3.93 3.90 2ee1A12 GLU 47 H 0.33 0.50 0.28 -0.55 8.60 9.16 2ee1A12 GLU 47 HA 0.54 0.14 0.51 -0.75 4.29 4.73 2ee1A12 GLU 47 HB2 0.37 -0.02 0.14 -0.04 2.09 2.54 2ee1A12 GLU 47 HB3 0.45 0.06 0.04 -0.04 1.99 2.50 2ee1A12 GLU 47 HG2 0.26 0.11 0.12 -0.04 2.34 2.79 2ee1A12 GLU 47 HG3 0.22 -0.02 -0.22 -0.04 2.34 2.28 2ee1A12 ASP 48 H 0.22 -0.12 -0.69 -0.55 8.40 7.27 2ee1A12 ASP 48 HA 0.18 0.21 0.70 -0.75 4.63 4.97 2ee1A12 ASP 48 HB2 0.22 -0.03 -0.02 -0.04 2.71 2.84 2ee1A12 ASP 48 HB3 0.12 -0.04 -0.04 -0.04 2.70 2.70 2ee1A12 VAL 49 H 0.13 0.03 -0.19 -0.55 8.24 7.67 2ee1A12 VAL 49 HA 0.01 -0.01 0.30 -0.75 4.13 3.68 2ee1A12 VAL 49 HB -0.15 0.03 -0.12 -0.04 2.12 1.84 2ee1A12 VAL 49 HG13 -0.01 -0.02 0.05 -0.04 0.97 0.94 2ee1A12 VAL 49 HG23 -0.29 -0.02 -0.07 -0.04 0.95 0.53 2ee1A12 GLU 50 H -0.02 0.10 0.10 -0.55 8.60 8.24 2ee1A12 GLU 50 HA 0.08 0.14 0.79 -0.75 4.29 4.55 2ee1A12 GLU 50 HB2 0.03 -0.01 0.02 -0.04 2.09 2.09 2ee1A12 GLU 50 HB3 0.04 0.08 0.07 -0.04 1.99 2.14 2ee1A12 GLU 50 HG2 -0.01 -0.04 0.15 -0.04 2.34 2.40 2ee1A12 GLU 50 HG3 -0.01 0.01 0.13 -0.04 2.34 2.43 2ee1A12 ILE 51 H 0.02 0.22 0.11 -0.55 8.25 8.05 2ee1A12 ILE 51 HA -0.08 0.27 0.84 -0.75 4.18 4.46 2ee1A12 ILE 51 HB -0.26 -0.04 -0.13 -0.04 1.89 1.42 2ee1A12 ILE 51 HG12 -0.07 0.07 -0.23 -0.04 1.49 1.21 2ee1A12 ILE 51 HG13 -0.32 -0.15 -0.84 -0.04 1.21 -0.14 2ee1A12 ILE 51 HG23 -0.07 0.02 -0.14 -0.04 0.93 0.71 2ee1A12 ILE 51 HD13 -0.61 0.01 -0.18 -0.04 0.88 0.06 2ee1A12 GLN 52 H -0.04 0.29 0.10 -0.55 8.47 8.27 2ee1A12 GLN 52 HA 0.03 -0.03 0.40 -0.75 4.36 3.99 2ee1A12 GLN 52 HB2 -0.02 0.16 0.20 -0.04 2.15 2.45 2ee1A12 GLN 52 HB3 0.00 0.00 0.09 -0.04 2.02 2.08 2ee1A12 GLN 52 HG2 0.04 -0.07 0.02 -0.04 2.40 2.35 2ee1A12 GLN 52 HG3 0.02 0.00 0.07 -0.04 2.39 2.44 2ee1A12 GLN 52 HE21 0.06 -0.04 -0.10 -0.04 6.97 6.85 2ee1A12 GLN 52 HE22 0.04 0.01 -0.02 -0.04 7.69 7.68 2ee1A12 ASP 53 H 0.06 0.13 0.24 -0.55 8.40 8.29 2ee1A12 ASP 53 HA 0.09 -0.03 0.40 -0.75 4.63 4.34 2ee1A12 ASP 53 HB2 0.16 0.20 -0.16 -0.04 2.71 2.87 2ee1A12 ASP 53 HB3 0.18 -0.07 0.23 -0.04 2.70 2.99 2ee1A12 TYR 54 H 0.16 0.47 -0.17 -0.55 8.29 8.20 2ee1A12 TYR 54 HA -0.08 0.10 0.31 -0.75 4.56 4.13 2ee1A12 TYR 54 HB2 -0.04 0.00 0.09 -0.04 3.06 3.07 2ee1A12 TYR 54 HB3 -0.00 -0.04 0.12 -0.04 2.98 3.01 2ee1A12 TYR 54 HD2 -0.08 0.03 0.01 -0.04 7.15 7.07 2ee1A12 TYR 54 HE2 -0.05 -0.04 -0.13 -0.04 6.85 6.59 2ee1A12 ASP 55 H 0.06 0.09 -0.10 -0.55 8.40 7.91 2ee1A12 ASP 55 HA -0.19 0.13 0.38 -0.75 4.63 4.19 2ee1A12 ASP 55 HB2 0.01 0.02 0.10 -0.04 2.71 2.79 2ee1A12 ASP 55 HB3 0.01 0.00 -0.02 -0.04 2.70 2.64 2ee1A12 LEU 56 H 0.06 0.03 -0.37 -0.55 8.37 7.55 2ee1A12 LEU 56 HA -0.00 0.05 0.33 -0.75 4.35 3.98 2ee1A12 LEU 56 HB2 0.17 0.24 0.18 -0.04 1.64 2.19 2ee1A12 LEU 56 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 2ee1A12 LEU 56 HG 0.06 -0.12 0.08 -0.04 1.64 1.63 2ee1A12 LEU 56 HD13 0.04 0.02 0.04 -0.04 0.93 0.98 2ee1A12 LEU 56 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 2ee1A12 PHE 57 H 0.37 0.42 -0.11 -0.55 8.34 8.46 2ee1A12 PHE 57 HA -0.05 0.03 0.40 -0.75 4.62 4.23 2ee1A12 PHE 57 HB2 -0.06 0.14 0.14 -0.04 3.15 3.32 2ee1A12 PHE 57 HB3 -0.12 -0.06 -0.04 -0.04 3.06 2.80 2ee1A12 PHE 57 HD2 -0.03 -0.04 0.06 -0.04 7.28 7.23 2ee1A12 PHE 57 HE2 -0.01 0.10 -0.08 -0.04 7.38 7.35 2ee1A12 PHE 57 HZ -0.02 -0.04 0.06 -0.04 7.32 7.27 2ee1A12 LYS 58 H -0.13 0.46 -0.18 -0.55 8.42 8.01 2ee1A12 LYS 58 HA -0.49 -0.01 0.34 -0.75 4.32 3.40 2ee1A12 LYS 58 HB2 -0.24 0.08 0.10 -0.04 1.87 1.78 2ee1A12 LYS 58 HB3 -0.45 -0.04 0.01 -0.04 1.79 1.28 2ee1A12 LYS 58 HG2 -1.25 -0.06 -0.02 -0.04 1.46 0.09 2ee1A12 LYS 58 HG3 -0.69 0.15 0.11 -0.04 1.46 0.99 2ee1A12 LYS 58 HD2 -2.07 -0.05 -0.27 -0.04 1.69 -0.74 2ee1A12 LYS 58 HD3 -0.52 -0.08 -0.09 -0.04 1.68 0.95 2ee1A12 LYS 58 HE2 -0.34 -0.05 -0.03 -0.04 2.99 2.53 2ee1A12 LYS 58 HE3 -0.66 0.00 -0.03 -0.04 2.99 2.26 2ee1A12 GLN 59 H -0.02 0.65 -0.23 -0.55 8.47 8.31 2ee1A12 GLN 59 HA 0.19 -0.00 0.45 -0.75 4.36 4.25 2ee1A12 GLN 59 HB2 0.02 -0.03 0.07 -0.04 2.15 2.17 2ee1A12 GLN 59 HB3 -0.01 0.12 0.16 -0.04 2.02 2.24 2ee1A12 GLN 59 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.27 2ee1A12 GLN 59 HG3 -0.01 -0.01 -0.11 -0.04 2.39 2.23 2ee1A12 GLN 59 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 2ee1A12 GLN 59 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 2ee1A12 SER 60 H -0.05 0.58 -0.08 -0.55 8.46 8.37 2ee1A12 SER 60 HA -0.16 0.00 0.45 -0.75 4.49 4.03 2ee1A12 SER 60 HB2 -0.15 0.04 0.11 -0.04 3.95 3.91 2ee1A12 SER 60 HB3 -0.12 -0.00 0.18 -0.04 3.93 3.95 2ee1A12 TYR 61 H 0.02 0.63 0.09 -0.55 8.29 8.48 2ee1A12 TYR 61 HA -0.06 0.03 0.30 -0.75 4.56 4.08 2ee1A12 TYR 61 HB2 -0.12 -0.07 0.09 -0.04 3.06 2.92 2ee1A12 TYR 61 HB3 -0.32 0.03 0.06 -0.04 2.98 2.71 2ee1A12 TYR 61 HD2 -0.46 0.01 -0.11 -0.04 7.15 6.55 2ee1A12 TYR 61 HE2 -0.24 0.01 -0.09 -0.04 6.85 6.49 2ee1A12 TRP 62 H 0.06 0.34 -0.47 -0.55 7.97 7.35 2ee1A12 TRP 62 HA -0.12 -0.02 0.31 -0.75 4.62 4.03 2ee1A12 TRP 62 HB2 -0.05 0.14 0.18 -0.04 3.23 3.46 2ee1A12 TRP 62 HB3 -0.05 -0.05 -0.00 -0.04 3.23 3.09 2ee1A12 TRP 62 HD1 -0.03 0.01 -0.16 -0.04 7.22 7.00 2ee1A12 TRP 62 HE1 0.23 -0.07 -0.05 -0.04 10.20 10.26 2ee1A12 TRP 62 HE3 -0.08 0.06 0.01 -0.04 7.59 7.54 2ee1A12 TRP 62 HZ2 0.06 -0.06 -0.05 -0.04 7.44 7.35 2ee1A12 TRP 62 HZ3 -0.16 -0.01 -0.03 -0.04 7.13 6.89 2ee1A12 TRP 62 HH2 -0.35 -0.04 -0.05 -0.04 7.19 6.71 2ee1A12 ASN 63 H 0.12 0.41 0.00 -0.55 8.53 8.51 2ee1A12 ASN 63 HA 0.03 -0.06 0.36 -0.75 4.76 4.33 2ee1A12 ASN 63 HB2 -0.26 0.15 0.23 -0.04 2.88 2.95 2ee1A12 ASN 63 HB3 -0.19 -0.06 -0.00 -0.04 2.79 2.50 2ee1A12 ASN 63 HD21 0.01 0.59 0.26 -0.04 7.03 7.84 2ee1A12 ASN 63 HD22 -0.02 -0.13 0.06 -0.04 7.74 7.61 2ee1A12 HIS 64 H -0.18 0.48 -0.27 -0.55 8.41 7.89 2ee1A12 HIS 64 HA -0.03 0.07 0.50 -0.75 4.63 4.42 2ee1A12 HIS 64 HB2 -0.05 0.05 0.01 -0.04 3.26 3.24 2ee1A12 HIS 64 HB3 -0.04 -0.06 0.05 -0.04 3.20 3.11 2ee1A12 HIS 64 HD2 -0.01 0.06 -0.24 -0.04 6.97 6.74 2ee1A12 HIS 64 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.62