============================================================================= 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 -0.836 -8.433 -11.967 -99.200 -91.000 TRP6 11 1.020 0.886 -6.823 -12.056 -99.200 -91.000 HIS 15 0.900 9.501 -6.401 -0.085 -99.200 -91.000 HIS 20 0.900 2.242 7.615 8.788 -99.200 -91.000 HIS 27 0.900 -9.568 10.850 1.150 -99.200 -91.000 HIS 29 0.900 -3.131 9.551 -0.015 -99.200 -91.000 TYR 30 0.840 -1.719 3.685 5.484 -99.200 -91.000 TRP 34 1.040 3.198 -0.874 -6.722 -99.200 -91.000 TRP6 34 1.020 1.088 -1.558 -5.919 -99.200 -91.000 TYR 39 0.840 12.767 2.371 -0.682 -99.200 -91.000 TRP 44 1.040 4.487 8.442 -1.272 -99.200 -91.000 TRP6 44 1.020 3.936 7.958 0.970 -99.200 -91.000 TYR 54 0.840 -3.709 -0.801 1.211 -99.200 -91.000 PHE 57 1.000 1.510 -6.332 3.587 -99.200 -91.000 TYR 61 0.840 3.990 1.942 9.279 -99.200 -91.000 TRP 62 1.040 -1.942 2.630 11.064 -99.200 -91.000 TRP6 62 1.020 -0.949 4.713 11.552 -99.200 -91.000 HIS 64 0.900 3.785 -5.297 16.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ee1A9 GLY 1 HA2 0.01 -0.11 0.20 -0.51 4.01 3.60 2ee1A9 GLY 1 HA3 0.01 -0.00 0.13 -0.51 4.01 3.64 2ee1A9 SER 2 H 0.01 0.10 0.03 -0.55 8.46 8.05 2ee1A9 SER 2 HA 0.01 0.17 0.73 -0.75 4.49 4.64 2ee1A9 SER 2 HB2 0.01 -0.00 0.05 -0.04 3.95 3.96 2ee1A9 SER 2 HB3 0.01 -0.02 0.20 -0.04 3.93 4.07 2ee1A9 SER 3 H 0.00 0.46 0.09 -0.55 8.46 8.47 2ee1A9 SER 3 HA 0.01 0.02 0.51 -0.75 4.49 4.27 2ee1A9 SER 3 HB2 0.00 0.00 -0.26 -0.04 3.95 3.66 2ee1A9 SER 3 HB3 0.00 -0.01 -0.07 -0.04 3.93 3.81 2ee1A9 GLY 4 H 0.00 0.10 0.10 -0.55 8.43 8.08 2ee1A9 GLY 4 HA2 0.00 -0.03 0.40 -0.51 4.01 3.87 2ee1A9 GLY 4 HA3 0.00 0.07 0.38 -0.51 4.01 3.95 2ee1A9 SER 5 H 0.00 0.16 0.07 -0.55 8.46 8.16 2ee1A9 SER 5 HA 0.00 0.07 0.48 -0.75 4.49 4.29 2ee1A9 SER 5 HB2 -0.00 0.08 0.07 -0.04 3.95 4.05 2ee1A9 SER 5 HB3 -0.00 0.33 -0.14 -0.04 3.93 4.07 2ee1A9 SER 6 H 0.00 0.23 0.06 -0.55 8.46 8.21 2ee1A9 SER 6 HA 0.01 0.19 0.86 -0.75 4.49 4.78 2ee1A9 SER 6 HB2 0.01 0.02 0.19 -0.04 3.95 4.12 2ee1A9 SER 6 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 2ee1A9 GLY 7 H -0.00 0.11 -0.43 -0.55 8.43 7.56 2ee1A9 GLY 7 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 2ee1A9 GLY 7 HA3 -0.00 0.22 0.83 -0.51 4.01 4.54 2ee1A9 LYS 8 H -0.03 0.14 0.19 -0.55 8.42 8.17 2ee1A9 LYS 8 HA -0.08 0.17 0.90 -0.75 4.32 4.56 2ee1A9 LYS 8 HB2 -0.06 0.13 0.24 -0.04 1.87 2.13 2ee1A9 LYS 8 HB3 -0.14 0.05 0.11 -0.04 1.79 1.76 2ee1A9 LYS 8 HG2 -0.05 -0.10 -0.13 -0.04 1.46 1.14 2ee1A9 LYS 8 HG3 -0.06 0.04 -0.00 -0.04 1.46 1.40 2ee1A9 LYS 8 HD2 -0.19 -0.01 0.02 -0.04 1.69 1.47 2ee1A9 LYS 8 HD3 -0.14 0.04 0.07 -0.04 1.68 1.61 2ee1A9 LYS 8 HE2 -0.01 -0.07 -0.07 -0.04 2.99 2.81 2ee1A9 LYS 8 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2ee1A9 PRO 9 HA -0.01 0.10 0.41 -0.51 4.44 4.44 2ee1A9 PRO 9 HB2 -0.67 -0.18 0.09 -0.04 2.28 1.48 2ee1A9 PRO 9 HB3 0.18 0.08 0.13 -0.04 2.02 2.37 2ee1A9 PRO 9 HG2 -0.82 -0.01 0.00 -0.04 2.03 1.16 2ee1A9 PRO 9 HG3 -0.35 0.08 0.07 -0.04 2.03 1.79 2ee1A9 PRO 9 HD2 -0.27 0.10 0.22 -0.04 3.68 3.69 2ee1A9 PRO 9 HD3 -0.13 0.20 0.21 -0.04 3.65 3.88 2ee1A9 GLU 10 H 0.04 0.04 0.20 -0.55 8.60 8.34 2ee1A9 GLU 10 HA -0.09 0.26 0.90 -0.75 4.29 4.61 2ee1A9 GLU 10 HB2 0.04 0.04 -0.00 -0.04 2.09 2.12 2ee1A9 GLU 10 HB3 0.01 0.06 0.05 -0.04 1.99 2.08 2ee1A9 GLU 10 HG2 0.11 -0.02 0.16 -0.04 2.34 2.54 2ee1A9 GLU 10 HG3 0.18 -0.09 0.14 -0.04 2.34 2.53 2ee1A9 TRP 11 H 0.27 -0.00 0.16 -0.55 7.97 7.85 2ee1A9 TRP 11 HA -0.02 0.08 0.33 -0.75 4.62 4.26 2ee1A9 TRP 11 HB2 -0.04 0.04 0.05 -0.04 3.23 3.24 2ee1A9 TRP 11 HB3 -0.03 0.01 0.14 -0.04 3.23 3.30 2ee1A9 TRP 11 HD1 -0.05 -0.07 0.14 -0.04 7.22 7.20 2ee1A9 TRP 11 HE1 -0.09 0.04 0.04 -0.04 10.20 10.16 2ee1A9 TRP 11 HE3 -0.07 0.00 -0.21 -0.04 7.59 7.27 2ee1A9 TRP 11 HZ2 -0.16 0.04 0.00 -0.04 7.44 7.28 2ee1A9 TRP 11 HZ3 -0.14 -0.01 -0.05 -0.04 7.13 6.89 2ee1A9 TRP 11 HH2 -0.22 0.04 -0.02 -0.04 7.19 6.95 2ee1A9 MET 12 H -1.08 -0.09 -0.70 -0.55 8.47 6.04 2ee1A9 MET 12 HA -0.57 -0.01 0.47 -0.75 4.52 3.65 2ee1A9 MET 12 HB2 -0.92 -0.00 -0.08 -0.04 2.15 1.10 2ee1A9 MET 12 HB3 -0.60 0.05 -0.10 -0.04 2.03 1.34 2ee1A9 MET 12 HG2 -3.20 -0.07 -0.04 -0.04 2.63 -0.73 2ee1A9 MET 12 HG3 -1.37 0.04 -0.01 -0.04 2.56 1.18 2ee1A9 MET 12 HE3 -2.04 0.01 -0.00 -0.04 2.10 0.03 2ee1A9 MET 13 H 0.01 0.04 0.23 -0.55 8.47 8.20 2ee1A9 MET 13 HA -0.04 0.25 0.86 -0.75 4.52 4.83 2ee1A9 MET 13 HB2 0.03 -0.10 0.02 -0.04 2.15 2.05 2ee1A9 MET 13 HB3 -0.01 -0.01 0.08 -0.04 2.03 2.05 2ee1A9 MET 13 HG2 0.01 0.04 -0.13 -0.04 2.63 2.51 2ee1A9 MET 13 HG3 0.00 0.12 -0.46 -0.04 2.56 2.18 2ee1A9 MET 13 HE3 0.09 -0.02 0.04 -0.04 2.10 2.16 2ee1A9 ILE 14 H -0.17 0.26 0.02 -0.55 8.25 7.81 2ee1A9 ILE 14 HA -0.23 0.12 0.84 -0.75 4.18 4.16 2ee1A9 ILE 14 HB -1.12 0.08 0.07 -0.04 1.89 0.88 2ee1A9 ILE 14 HG12 -0.40 0.05 -0.26 -0.04 1.49 0.83 2ee1A9 ILE 14 HG13 -0.26 -0.02 -0.33 -0.04 1.21 0.55 2ee1A9 ILE 14 HG23 -0.49 -0.02 -0.24 -0.04 0.93 0.14 2ee1A9 ILE 14 HD13 -0.29 0.01 -0.13 -0.04 0.88 0.43 2ee1A9 HIS 15 H 0.05 0.26 0.12 -0.55 8.41 8.29 2ee1A9 HIS 15 HA 0.09 0.00 0.39 -0.75 4.63 4.36 2ee1A9 HIS 15 HB2 0.03 0.05 0.19 -0.04 3.26 3.49 2ee1A9 HIS 15 HB3 0.00 -0.04 0.21 -0.04 3.20 3.33 2ee1A9 HIS 15 HD2 0.07 0.01 -0.24 -0.04 6.97 6.76 2ee1A9 HIS 15 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 2ee1A9 ARG 16 H 0.10 0.14 0.01 -0.55 8.46 8.15 2ee1A9 ARG 16 HA 0.48 0.08 0.39 -0.75 4.34 4.54 2ee1A9 ARG 16 HB2 0.10 0.03 -0.01 -0.04 1.90 1.99 2ee1A9 ARG 16 HB3 0.24 0.22 -0.07 -0.04 1.80 2.15 2ee1A9 ARG 16 HG2 -0.12 -0.08 -0.21 -0.04 1.67 1.22 2ee1A9 ARG 16 HG3 -0.04 -0.02 -0.25 -0.04 1.67 1.32 2ee1A9 ARG 16 HD2 -0.09 -0.01 -0.11 -0.04 3.22 2.97 2ee1A9 ARG 16 HD3 0.02 0.05 -0.11 -0.04 3.22 3.13 2ee1A9 ILE 17 H 0.17 0.16 0.04 -0.55 8.25 8.07 2ee1A9 ILE 17 HA -0.14 0.06 0.40 -0.75 4.18 3.74 2ee1A9 ILE 17 HB -0.14 0.03 0.11 -0.04 1.89 1.84 2ee1A9 ILE 17 HG12 -0.15 0.02 -0.14 -0.04 1.49 1.17 2ee1A9 ILE 17 HG13 0.10 -0.08 -0.08 -0.04 1.21 1.11 2ee1A9 ILE 17 HG23 -0.65 0.01 -0.24 -0.04 0.93 0.02 2ee1A9 ILE 17 HD13 -0.24 -0.00 -0.34 -0.04 0.88 0.26 2ee1A9 LEU 18 H -0.19 0.44 0.40 -0.55 8.37 8.47 2ee1A9 LEU 18 HA -0.03 0.03 0.36 -0.75 4.35 3.95 2ee1A9 LEU 18 HB2 -0.27 -0.06 0.13 -0.04 1.64 1.40 2ee1A9 LEU 18 HB3 0.03 -0.04 0.05 -0.04 1.64 1.65 2ee1A9 LEU 18 HG -0.21 0.18 0.17 -0.04 1.64 1.74 2ee1A9 LEU 18 HD13 -0.16 -0.02 -0.06 -0.04 0.93 0.64 2ee1A9 LEU 18 HD23 0.02 -0.03 0.00 -0.04 0.89 0.84 2ee1A9 ASN 19 H -0.29 0.18 0.04 -0.55 8.53 7.91 2ee1A9 ASN 19 HA -0.07 0.18 0.38 -0.75 4.76 4.49 2ee1A9 ASN 19 HB2 0.03 0.11 -0.35 -0.04 2.88 2.63 2ee1A9 ASN 19 HB3 0.14 -0.04 -0.09 -0.04 2.79 2.76 2ee1A9 ASN 19 HD21 0.13 0.21 0.20 -0.04 7.03 7.53 2ee1A9 ASN 19 HD22 0.12 -0.03 0.09 -0.04 7.74 7.88 2ee1A9 HIS 20 H 0.04 0.26 0.19 -0.55 8.41 8.36 2ee1A9 HIS 20 HA 0.29 0.20 1.06 -0.75 4.63 5.42 2ee1A9 HIS 20 HB2 -0.28 0.03 0.06 -0.04 3.26 3.04 2ee1A9 HIS 20 HB3 -0.19 -0.00 -0.16 -0.04 3.20 2.80 2ee1A9 HIS 20 HD2 0.08 -0.08 -0.20 -0.04 6.97 6.72 2ee1A9 HIS 20 HE1 0.17 0.04 -0.02 -0.04 7.75 7.90 2ee1A9 SER 21 H 0.09 0.73 0.27 -0.55 8.46 9.01 2ee1A9 SER 21 HA -0.19 0.06 0.53 -0.75 4.49 4.13 2ee1A9 SER 21 HB2 -0.37 0.16 0.00 -0.04 3.95 3.70 2ee1A9 SER 21 HB3 -1.11 -0.05 -0.15 -0.04 3.93 2.58 2ee1A9 VAL 22 H -0.08 0.23 0.07 -0.55 8.24 7.92 2ee1A9 VAL 22 HA -0.22 0.19 0.90 -0.75 4.13 4.25 2ee1A9 VAL 22 HB 0.01 -0.08 -0.09 -0.04 2.12 1.91 2ee1A9 VAL 22 HG13 0.03 0.01 0.07 -0.04 0.97 1.04 2ee1A9 VAL 22 HG23 -0.03 0.07 -0.55 -0.04 0.95 0.40 2ee1A9 ASP 23 H -0.38 0.23 0.08 -0.55 8.40 7.78 2ee1A9 ASP 23 HA -0.17 0.14 0.36 -0.75 4.63 4.21 2ee1A9 ASP 23 HB2 -0.29 0.10 0.10 -0.04 2.71 2.59 2ee1A9 ASP 23 HB3 -0.17 -0.10 0.04 -0.04 2.70 2.43 2ee1A9 LYS 24 H -0.08 0.15 0.14 -0.55 8.42 8.07 2ee1A9 LYS 24 HA -0.04 0.15 0.36 -0.75 4.32 4.04 2ee1A9 LYS 24 HB2 -0.04 0.02 0.15 -0.04 1.87 1.95 2ee1A9 LYS 24 HB3 -0.04 -0.04 0.08 -0.04 1.79 1.75 2ee1A9 LYS 24 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 2ee1A9 LYS 24 HG3 -0.02 0.04 -0.08 -0.04 1.46 1.37 2ee1A9 LYS 24 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 2ee1A9 LYS 24 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 2ee1A9 LYS 24 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2ee1A9 LYS 24 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2ee1A9 LYS 25 H -0.05 0.02 -0.21 -0.55 8.42 7.62 2ee1A9 LYS 25 HA 0.01 0.08 0.30 -0.75 4.32 3.95 2ee1A9 LYS 25 HB2 -0.02 -0.10 -0.01 -0.04 1.87 1.70 2ee1A9 LYS 25 HB3 -0.02 0.05 0.02 -0.04 1.79 1.81 2ee1A9 LYS 25 HG2 -0.04 -0.07 0.07 -0.04 1.46 1.38 2ee1A9 LYS 25 HG3 -0.05 0.02 0.03 -0.04 1.46 1.41 2ee1A9 LYS 25 HD2 -0.03 0.04 0.04 -0.04 1.69 1.71 2ee1A9 LYS 25 HD3 -0.03 0.02 0.02 -0.04 1.68 1.64 2ee1A9 LYS 25 HE2 -0.13 -0.02 0.01 -0.04 2.99 2.80 2ee1A9 LYS 25 HE3 -0.06 0.03 0.01 -0.04 2.99 2.92 2ee1A9 GLY 26 H -0.01 0.31 -0.76 -0.55 8.43 7.42 2ee1A9 GLY 26 HA2 0.01 0.08 0.19 -0.51 4.01 3.78 2ee1A9 GLY 26 HA3 0.04 0.18 0.75 -0.51 4.01 4.48 2ee1A9 HIS 27 H 0.16 -0.02 -0.28 -0.55 8.41 7.73 2ee1A9 HIS 27 HA 0.06 0.14 0.65 -0.75 4.63 4.73 2ee1A9 HIS 27 HB2 0.10 -0.06 0.07 -0.04 3.26 3.33 2ee1A9 HIS 27 HB3 0.28 -0.03 -0.04 -0.04 3.20 3.37 2ee1A9 HIS 27 HD2 0.03 0.09 -0.30 -0.04 6.97 6.74 2ee1A9 HIS 27 HE1 0.06 0.01 -0.03 -0.04 7.75 7.75 2ee1A9 VAL 28 H 0.06 0.22 0.17 -0.55 8.24 8.13 2ee1A9 VAL 28 HA -0.02 -0.00 0.36 -0.75 4.13 3.71 2ee1A9 VAL 28 HB 0.10 -0.03 0.12 -0.04 2.12 2.27 2ee1A9 VAL 28 HG13 -0.20 -0.00 -0.25 -0.04 0.97 0.48 2ee1A9 VAL 28 HG23 0.08 0.04 0.01 -0.04 0.95 1.04 2ee1A9 HIS 29 H -0.03 0.35 0.12 -0.55 8.41 8.31 2ee1A9 HIS 29 HA 0.08 0.03 0.99 -0.75 4.63 4.98 2ee1A9 HIS 29 HB2 -0.08 0.23 0.18 -0.04 3.26 3.54 2ee1A9 HIS 29 HB3 0.28 0.04 -0.20 -0.04 3.20 3.28 2ee1A9 HIS 29 HD2 -0.03 0.02 -0.12 -0.04 6.97 6.80 2ee1A9 HIS 29 HE1 0.12 -0.09 -0.07 -0.04 7.75 7.67 2ee1A9 TYR 30 H 0.34 0.73 0.27 -0.55 8.29 9.08 2ee1A9 TYR 30 HA 0.22 0.19 1.13 -0.75 4.56 5.34 2ee1A9 TYR 30 HB2 0.13 0.03 0.07 -0.04 3.06 3.25 2ee1A9 TYR 30 HB3 -0.09 0.01 -0.07 -0.04 2.98 2.78 2ee1A9 TYR 30 HD2 -0.07 0.07 -0.15 -0.04 7.15 6.96 2ee1A9 TYR 30 HE2 -0.21 0.02 -0.09 -0.04 6.85 6.53 2ee1A9 LEU 31 H -0.32 0.69 0.19 -0.55 8.37 8.38 2ee1A9 LEU 31 HA -1.12 0.01 0.43 -0.75 4.35 2.91 2ee1A9 LEU 31 HB2 -2.93 0.02 -0.04 -0.04 1.64 -1.35 2ee1A9 LEU 31 HB3 -0.77 -0.25 0.22 -0.04 1.64 0.81 2ee1A9 LEU 31 HG -0.61 -0.05 -0.13 -0.04 1.64 0.81 2ee1A9 LEU 31 HD13 -1.20 0.06 -0.35 -0.04 0.93 -0.60 2ee1A9 LEU 31 HD23 -0.55 0.01 -0.12 -0.04 0.89 0.19 2ee1A9 ILE 32 H -0.42 0.29 0.53 -0.55 8.25 8.10 2ee1A9 ILE 32 HA -0.40 -0.00 0.51 -0.75 4.18 3.54 2ee1A9 ILE 32 HB -0.92 0.05 0.19 -0.04 1.89 1.17 2ee1A9 ILE 32 HG12 -0.19 -0.06 -0.07 -0.04 1.49 1.14 2ee1A9 ILE 32 HG13 -0.19 0.35 0.16 -0.04 1.21 1.49 2ee1A9 ILE 32 HG23 -1.19 -0.03 -0.14 -0.04 0.93 -0.47 2ee1A9 ILE 32 HD13 -0.55 -0.00 -0.03 -0.04 0.88 0.26 2ee1A9 LYS 33 H -0.35 0.16 0.14 -0.55 8.42 7.81 2ee1A9 LYS 33 HA -0.35 0.15 0.91 -0.75 4.32 4.27 2ee1A9 LYS 33 HB2 -0.14 0.05 0.06 -0.04 1.87 1.80 2ee1A9 LYS 33 HB3 -0.11 -0.05 0.27 -0.04 1.79 1.85 2ee1A9 LYS 33 HG2 0.03 0.00 -0.31 -0.04 1.46 1.15 2ee1A9 LYS 33 HG3 -0.01 0.10 -0.12 -0.04 1.46 1.39 2ee1A9 LYS 33 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 2ee1A9 LYS 33 HD3 -0.33 -0.07 -0.01 -0.04 1.68 1.23 2ee1A9 LYS 33 HE2 0.03 0.13 -0.13 -0.04 2.99 2.98 2ee1A9 LYS 33 HE3 0.10 -0.10 -0.18 -0.04 2.99 2.76 2ee1A9 TRP 34 H -0.55 0.22 0.02 -0.55 7.97 7.11 2ee1A9 TRP 34 HA -0.09 0.14 0.45 -0.75 4.62 4.37 2ee1A9 TRP 34 HB2 -0.02 0.03 0.14 -0.04 3.23 3.34 2ee1A9 TRP 34 HB3 -0.05 -0.08 0.08 -0.04 3.23 3.13 2ee1A9 TRP 34 HD1 -0.06 0.09 0.00 -0.04 7.22 7.21 2ee1A9 TRP 34 HE1 -0.08 0.03 0.01 -0.04 10.20 10.12 2ee1A9 TRP 34 HE3 -0.21 0.23 0.09 -0.04 7.59 7.66 2ee1A9 TRP 34 HZ2 -0.14 0.02 -0.05 -0.04 7.44 7.22 2ee1A9 TRP 34 HZ3 -0.29 -0.02 -0.18 -0.04 7.13 6.60 2ee1A9 TRP 34 HH2 -0.26 -0.02 -0.09 -0.04 7.19 6.78 2ee1A9 ARG 35 H 0.16 0.03 0.20 -0.55 8.46 8.30 2ee1A9 ARG 35 HA 0.24 0.09 0.35 -0.75 4.34 4.26 2ee1A9 ARG 35 HB2 0.08 -0.13 0.10 -0.04 1.90 1.92 2ee1A9 ARG 35 HB3 0.03 0.08 -0.02 -0.04 1.80 1.84 2ee1A9 ARG 35 HG2 -0.09 0.04 0.11 -0.04 1.67 1.68 2ee1A9 ARG 35 HG3 0.04 -0.17 -0.14 -0.04 1.67 1.35 2ee1A9 ARG 35 HD2 -0.03 0.06 -0.11 -0.04 3.22 3.10 2ee1A9 ARG 35 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.11 2ee1A9 ASP 36 H 0.17 -0.06 -0.19 -0.55 8.40 7.77 2ee1A9 ASP 36 HA 0.12 0.01 0.33 -0.75 4.63 4.34 2ee1A9 ASP 36 HB2 0.20 -0.10 0.06 -0.04 2.71 2.83 2ee1A9 ASP 36 HB3 0.16 0.02 -0.04 -0.04 2.70 2.81 2ee1A9 LEU 37 H 0.22 -0.08 -0.21 -0.55 8.37 7.75 2ee1A9 LEU 37 HA 0.11 0.02 0.51 -0.75 4.35 4.23 2ee1A9 LEU 37 HB2 0.27 0.00 0.01 -0.04 1.64 1.88 2ee1A9 LEU 37 HB3 0.14 -0.03 0.01 -0.04 1.64 1.71 2ee1A9 LEU 37 HG 0.14 -0.12 0.01 -0.04 1.64 1.62 2ee1A9 LEU 37 HD13 0.12 0.01 -0.02 -0.04 0.93 1.00 2ee1A9 LEU 37 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.88 2ee1A9 PRO 38 HA 0.10 0.20 0.39 -0.51 4.44 4.62 2ee1A9 PRO 38 HB2 0.08 -0.24 0.18 -0.04 2.28 2.25 2ee1A9 PRO 38 HB3 0.07 0.12 0.15 -0.04 2.02 2.32 2ee1A9 PRO 38 HG2 0.05 -0.09 -0.05 -0.04 2.03 1.90 2ee1A9 PRO 38 HG3 0.05 0.09 0.06 -0.04 2.03 2.19 2ee1A9 PRO 38 HD2 0.08 0.07 0.17 -0.04 3.68 3.95 2ee1A9 PRO 38 HD3 0.07 0.21 0.21 -0.04 3.65 4.10 2ee1A9 TYR 39 H 0.15 0.16 0.17 -0.55 8.29 8.22 2ee1A9 TYR 39 HA -0.06 0.19 0.57 -0.75 4.56 4.50 2ee1A9 TYR 39 HB2 -0.06 0.05 0.10 -0.04 3.06 3.11 2ee1A9 TYR 39 HB3 -0.03 -0.02 0.09 -0.04 2.98 2.99 2ee1A9 TYR 39 HD2 -0.08 -0.00 -0.04 -0.04 7.15 6.99 2ee1A9 TYR 39 HE2 -0.08 0.01 -0.02 -0.04 6.85 6.71 2ee1A9 ASP 40 H 0.07 0.05 -0.03 -0.55 8.40 7.93 2ee1A9 ASP 40 HA -0.11 0.17 0.51 -0.75 4.63 4.44 2ee1A9 ASP 40 HB2 0.03 -0.04 0.06 -0.04 2.71 2.72 2ee1A9 ASP 40 HB3 0.01 0.06 0.09 -0.04 2.70 2.81 2ee1A9 GLN 41 H -0.02 0.03 -0.81 -0.55 8.47 7.13 2ee1A9 GLN 41 HA 0.01 0.21 0.78 -0.75 4.36 4.61 2ee1A9 GLN 41 HB2 0.06 0.00 -0.07 -0.04 2.15 2.11 2ee1A9 GLN 41 HB3 0.10 -0.01 -0.01 -0.04 2.02 2.05 2ee1A9 GLN 41 HG2 0.04 0.07 -0.03 -0.04 2.40 2.44 2ee1A9 GLN 41 HG3 0.04 -0.08 -0.11 -0.04 2.39 2.20 2ee1A9 GLN 41 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.95 2ee1A9 GLN 41 HE22 0.04 -0.00 0.00 -0.04 7.69 7.69 2ee1A9 ALA 42 H -0.13 0.04 -0.36 -0.55 8.40 7.40 2ee1A9 ALA 42 HA -0.13 -0.08 0.40 -0.75 4.34 3.77 2ee1A9 ALA 42 HB3 -0.37 0.03 0.02 -0.04 1.41 1.05 2ee1A9 SER 43 H -0.32 0.30 0.29 -0.55 8.46 8.19 2ee1A9 SER 43 HA -0.01 0.17 0.91 -0.75 4.49 4.81 2ee1A9 SER 43 HB2 0.25 0.09 -0.04 -0.04 3.95 4.22 2ee1A9 SER 43 HB3 0.26 -0.06 -0.00 -0.04 3.93 4.08 2ee1A9 TRP 44 H 0.20 0.17 0.10 -0.55 7.97 7.89 2ee1A9 TRP 44 HA -0.07 0.01 0.55 -0.75 4.62 4.37 2ee1A9 TRP 44 HB2 0.00 0.01 0.12 -0.04 3.23 3.33 2ee1A9 TRP 44 HB3 0.04 -0.00 -0.11 -0.04 3.23 3.11 2ee1A9 TRP 44 HD1 -0.03 0.03 -0.05 -0.04 7.22 7.13 2ee1A9 TRP 44 HE1 -0.05 0.03 -0.10 -0.04 10.20 10.04 2ee1A9 TRP 44 HE3 0.03 0.03 -0.41 -0.04 7.59 7.21 2ee1A9 TRP 44 HZ2 -0.06 0.04 -0.17 -0.04 7.44 7.21 2ee1A9 TRP 44 HZ3 -0.04 0.15 -0.30 -0.04 7.13 6.90 2ee1A9 TRP 44 HH2 -0.10 0.01 -0.55 -0.04 7.19 6.51 2ee1A9 GLU 45 H 0.09 0.32 0.26 -0.55 8.60 8.73 2ee1A9 GLU 45 HA 0.02 0.15 0.97 -0.75 4.29 4.67 2ee1A9 GLU 45 HB2 -0.11 0.08 0.19 -0.04 2.09 2.21 2ee1A9 GLU 45 HB3 -0.05 -0.03 0.08 -0.04 1.99 1.95 2ee1A9 GLU 45 HG2 -0.07 0.06 -0.36 -0.04 2.34 1.94 2ee1A9 GLU 45 HG3 -0.16 -0.03 -0.03 -0.04 2.34 2.08 2ee1A9 SER 46 H -0.14 0.11 0.16 -0.55 8.46 8.05 2ee1A9 SER 46 HA -0.44 0.14 0.52 -0.75 4.49 3.96 2ee1A9 SER 46 HB2 -0.13 0.07 0.11 -0.04 3.95 3.95 2ee1A9 SER 46 HB3 -0.34 0.08 0.14 -0.04 3.93 3.76 2ee1A9 GLU 47 H 0.26 0.27 0.22 -0.55 8.60 8.81 2ee1A9 GLU 47 HA 0.51 0.17 0.66 -0.75 4.29 4.87 2ee1A9 GLU 47 HB2 0.36 -0.02 0.12 -0.04 2.09 2.51 2ee1A9 GLU 47 HB3 0.40 0.08 0.05 -0.04 1.99 2.48 2ee1A9 GLU 47 HG2 0.23 0.09 0.15 -0.04 2.34 2.77 2ee1A9 GLU 47 HG3 0.17 -0.02 -0.15 -0.04 2.34 2.30 2ee1A9 ASP 48 H 0.20 -0.07 -0.18 -0.55 8.40 7.80 2ee1A9 ASP 48 HA 0.15 0.19 0.61 -0.75 4.63 4.83 2ee1A9 ASP 48 HB2 0.13 -0.04 -0.01 -0.04 2.71 2.75 2ee1A9 ASP 48 HB3 0.12 0.04 0.02 -0.04 2.70 2.84 2ee1A9 VAL 49 H 0.14 -0.06 -0.31 -0.55 8.24 7.47 2ee1A9 VAL 49 HA 0.03 -0.00 0.29 -0.75 4.13 3.69 2ee1A9 VAL 49 HB -0.13 0.03 -0.15 -0.04 2.12 1.83 2ee1A9 VAL 49 HG13 0.00 -0.03 0.02 -0.04 0.97 0.92 2ee1A9 VAL 49 HG23 -0.13 -0.05 -0.11 -0.04 0.95 0.63 2ee1A9 GLU 50 H 0.00 0.10 0.10 -0.55 8.60 8.26 2ee1A9 GLU 50 HA 0.11 0.16 0.86 -0.75 4.29 4.67 2ee1A9 GLU 50 HB2 0.04 -0.00 0.04 -0.04 2.09 2.12 2ee1A9 GLU 50 HB3 0.05 0.09 0.05 -0.04 1.99 2.15 2ee1A9 GLU 50 HG2 0.00 -0.05 0.19 -0.04 2.34 2.44 2ee1A9 GLU 50 HG3 -0.01 -0.03 0.15 -0.04 2.34 2.42 2ee1A9 ILE 51 H 0.04 0.21 0.10 -0.55 8.25 8.04 2ee1A9 ILE 51 HA -0.07 0.26 0.86 -0.75 4.18 4.47 2ee1A9 ILE 51 HB -0.32 -0.01 -0.12 -0.04 1.89 1.41 2ee1A9 ILE 51 HG12 -0.03 0.05 -0.21 -0.04 1.49 1.27 2ee1A9 ILE 51 HG13 -0.28 -0.17 -0.82 -0.04 1.21 -0.10 2ee1A9 ILE 51 HG23 -0.04 0.05 -0.10 -0.04 0.93 0.80 2ee1A9 ILE 51 HD13 -0.71 0.01 -0.17 -0.04 0.88 -0.03 2ee1A9 GLN 52 H -0.06 0.27 0.10 -0.55 8.47 8.24 2ee1A9 GLN 52 HA 0.01 -0.01 0.40 -0.75 4.36 4.01 2ee1A9 GLN 52 HB2 -0.04 0.20 0.22 -0.04 2.15 2.49 2ee1A9 GLN 52 HB3 -0.03 -0.04 0.08 -0.04 2.02 1.99 2ee1A9 GLN 52 HG2 0.02 -0.08 0.04 -0.04 2.40 2.34 2ee1A9 GLN 52 HG3 0.00 0.02 0.09 -0.04 2.39 2.46 2ee1A9 GLN 52 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 2ee1A9 GLN 52 HE22 0.03 0.01 -0.01 -0.04 7.69 7.67 2ee1A9 ASP 53 H 0.05 0.15 0.23 -0.55 8.40 8.28 2ee1A9 ASP 53 HA 0.09 -0.02 0.40 -0.75 4.63 4.35 2ee1A9 ASP 53 HB2 0.17 0.13 -0.15 -0.04 2.71 2.82 2ee1A9 ASP 53 HB3 0.19 -0.06 0.22 -0.04 2.70 3.01 2ee1A9 TYR 54 H 0.15 0.44 -0.36 -0.55 8.29 7.96 2ee1A9 TYR 54 HA -0.11 0.11 0.40 -0.75 4.56 4.20 2ee1A9 TYR 54 HB2 -0.06 -0.01 -0.00 -0.04 3.06 2.95 2ee1A9 TYR 54 HB3 -0.01 -0.02 0.10 -0.04 2.98 3.01 2ee1A9 TYR 54 HD2 -0.09 0.08 0.01 -0.04 7.15 7.11 2ee1A9 TYR 54 HE2 -0.05 -0.01 -0.10 -0.04 6.85 6.65 2ee1A9 ASP 55 H 0.07 0.10 -0.07 -0.55 8.40 7.95 2ee1A9 ASP 55 HA -0.15 0.14 0.38 -0.75 4.63 4.24 2ee1A9 ASP 55 HB2 0.03 -0.06 0.06 -0.04 2.71 2.70 2ee1A9 ASP 55 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.69 2ee1A9 LEU 56 H 0.07 0.04 -0.45 -0.55 8.37 7.49 2ee1A9 LEU 56 HA 0.01 0.08 0.39 -0.75 4.35 4.07 2ee1A9 LEU 56 HB2 0.17 0.20 0.15 -0.04 1.64 2.12 2ee1A9 LEU 56 HB3 0.00 0.04 0.01 -0.04 1.64 1.64 2ee1A9 LEU 56 HG 0.06 -0.11 0.05 -0.04 1.64 1.60 2ee1A9 LEU 56 HD13 0.04 0.01 0.04 -0.04 0.93 0.97 2ee1A9 LEU 56 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 2ee1A9 PHE 57 H 0.36 0.42 -0.08 -0.55 8.34 8.50 2ee1A9 PHE 57 HA -0.06 0.03 0.39 -0.75 4.62 4.23 2ee1A9 PHE 57 HB2 -0.06 0.13 0.19 -0.04 3.15 3.36 2ee1A9 PHE 57 HB3 -0.11 -0.06 -0.03 -0.04 3.06 2.82 2ee1A9 PHE 57 HD2 -0.02 -0.02 0.07 -0.04 7.28 7.27 2ee1A9 PHE 57 HE2 0.01 0.07 -0.15 -0.04 7.38 7.27 2ee1A9 PHE 57 HZ 0.00 -0.02 0.07 -0.04 7.32 7.33 2ee1A9 LYS 58 H -0.15 0.50 -0.16 -0.55 8.42 8.05 2ee1A9 LYS 58 HA -0.46 -0.01 0.32 -0.75 4.32 3.42 2ee1A9 LYS 58 HB2 -0.23 0.08 0.07 -0.04 1.87 1.75 2ee1A9 LYS 58 HB3 -0.41 -0.03 0.00 -0.04 1.79 1.31 2ee1A9 LYS 58 HG2 -1.20 -0.05 -0.01 -0.04 1.46 0.16 2ee1A9 LYS 58 HG3 -0.78 0.06 0.10 -0.04 1.46 0.80 2ee1A9 LYS 58 HD2 -1.86 -0.06 -0.23 -0.04 1.69 -0.50 2ee1A9 LYS 58 HD3 -0.47 -0.07 -0.06 -0.04 1.68 1.04 2ee1A9 LYS 58 HE2 -0.24 -0.06 -0.01 -0.04 2.99 2.64 2ee1A9 LYS 58 HE3 -0.42 0.01 0.02 -0.04 2.99 2.56 2ee1A9 GLN 59 H -0.02 0.43 -0.32 -0.55 8.47 8.02 2ee1A9 GLN 59 HA 0.19 -0.00 0.43 -0.75 4.36 4.23 2ee1A9 GLN 59 HB2 0.03 -0.00 0.12 -0.04 2.15 2.26 2ee1A9 GLN 59 HB3 0.01 0.10 0.20 -0.04 2.02 2.29 2ee1A9 GLN 59 HG2 0.01 -0.05 -0.02 -0.04 2.40 2.30 2ee1A9 GLN 59 HG3 0.02 0.01 -0.23 -0.04 2.39 2.16 2ee1A9 GLN 59 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 2ee1A9 GLN 59 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2ee1A9 SER 60 H -0.03 0.67 -0.06 -0.55 8.46 8.50 2ee1A9 SER 60 HA -0.09 -0.01 0.39 -0.75 4.49 4.03 2ee1A9 SER 60 HB2 -0.16 0.04 0.11 -0.04 3.95 3.90 2ee1A9 SER 60 HB3 -0.14 -0.02 0.20 -0.04 3.93 3.93 2ee1A9 TYR 61 H 0.02 0.55 0.06 -0.55 8.29 8.37 2ee1A9 TYR 61 HA -0.08 0.03 0.30 -0.75 4.56 4.06 2ee1A9 TYR 61 HB2 -0.15 -0.07 0.09 -0.04 3.06 2.89 2ee1A9 TYR 61 HB3 -0.34 0.04 0.07 -0.04 2.98 2.70 2ee1A9 TYR 61 HD2 -0.53 0.01 -0.12 -0.04 7.15 6.46 2ee1A9 TYR 61 HE2 -0.31 0.03 -0.09 -0.04 6.85 6.44 2ee1A9 TRP 62 H 0.13 0.36 -0.41 -0.55 7.97 7.50 2ee1A9 TRP 62 HA 0.02 -0.03 0.32 -0.75 4.62 4.18 2ee1A9 TRP 62 HB2 0.02 0.16 0.19 -0.04 3.23 3.56 2ee1A9 TRP 62 HB3 0.02 -0.05 0.00 -0.04 3.23 3.16 2ee1A9 TRP 62 HD1 -0.01 0.07 -0.11 -0.04 7.22 7.14 2ee1A9 TRP 62 HE1 0.27 -0.07 -0.05 -0.04 10.20 10.30 2ee1A9 TRP 62 HE3 0.02 0.06 0.01 -0.04 7.59 7.63 2ee1A9 TRP 62 HZ2 0.00 -0.06 -0.06 -0.04 7.44 7.28 2ee1A9 TRP 62 HZ3 -0.04 -0.00 -0.03 -0.04 7.13 7.02 2ee1A9 TRP 62 HH2 -0.33 -0.04 -0.05 -0.04 7.19 6.73 2ee1A9 ASN 63 H 0.24 0.49 0.06 -0.55 8.53 8.78 2ee1A9 ASN 63 HA 0.15 -0.07 0.37 -0.75 4.76 4.46 2ee1A9 ASN 63 HB2 0.08 0.11 0.20 -0.04 2.88 3.22 2ee1A9 ASN 63 HB3 0.25 -0.08 0.01 -0.04 2.79 2.93 2ee1A9 ASN 63 HD21 0.05 -0.06 0.04 -0.04 7.03 7.01 2ee1A9 ASN 63 HD22 0.08 -0.01 0.07 -0.04 7.74 7.85 2ee1A9 HIS 64 H 0.13 0.67 -0.33 -0.55 8.41 8.33 2ee1A9 HIS 64 HA -0.04 0.14 0.75 -0.75 4.63 4.73 2ee1A9 HIS 64 HB2 -0.06 0.02 -0.03 -0.04 3.26 3.15 2ee1A9 HIS 64 HB3 -0.06 -0.06 0.03 -0.04 3.20 3.07 2ee1A9 HIS 64 HD2 -0.03 -0.03 -0.03 -0.04 6.97 6.84 2ee1A9 HIS 64 HE1 -0.01 -0.03 -0.07 -0.04 7.75 7.59