============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 3 0.900 -22.503 -13.791 -33.227 -99.200 -91.000 HIS 4 0.900 -21.581 -5.191 -33.280 -99.200 -91.000 HIS 5 0.900 -28.136 -5.777 -31.444 -99.200 -91.000 HIS 6 0.900 -28.785 -9.765 -25.767 -99.200 -91.000 HIS 7 0.900 -19.617 -10.111 -26.557 -99.200 -91.000 HIS 8 0.900 -24.570 -7.131 -19.817 -99.200 -91.000 HIS 10 0.900 -18.010 -10.603 -17.401 -99.200 -91.000 HIS 13 0.900 -13.307 -8.492 -14.759 -99.200 -91.000 HIS 15 0.900 -10.084 -10.395 -7.672 -99.200 -91.000 TYR 24 0.840 7.909 -0.474 9.879 -99.200 -91.000 PHE 26 1.000 6.403 5.527 0.444 -99.200 -91.000 PHE 36 1.000 -0.206 2.744 2.660 -99.200 -91.000 TRP 52 1.040 7.809 -3.089 -8.058 -99.200 -91.000 TRP6 52 1.020 8.082 -0.773 -7.683 -99.200 -91.000 TRP 53 1.040 1.755 -7.646 -3.150 -99.200 -91.000 TRP6 53 1.020 1.528 -8.355 -0.909 -99.200 -91.000 HIS 58 0.900 -10.937 4.643 4.259 -99.200 -91.000 PHE 64 1.000 1.186 -1.866 -0.891 -99.200 -91.000 PHE 68 1.000 5.154 0.902 2.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2l0aA10 MET 1 HA -0.07 -0.03 0.13 -0.75 4.52 3.80 2l0aA10 MET 1 HB2 -0.26 -0.14 0.07 -0.04 2.15 1.78 2l0aA10 MET 1 HB3 -0.09 0.02 0.05 -0.04 2.03 1.97 2l0aA10 MET 1 HG2 -0.05 0.02 -0.02 -0.04 2.63 2.54 2l0aA10 MET 1 HG3 -0.14 -0.03 -0.22 -0.04 2.56 2.12 2l0aA10 MET 1 HE3 0.12 0.00 -0.02 -0.04 2.10 2.16 2l0aA10 GLY 2 H -0.19 0.08 -0.05 -0.55 8.43 7.72 2l0aA10 GLY 2 HA2 -0.06 0.10 0.38 -0.51 4.01 3.92 2l0aA10 GLY 2 HA3 -0.01 0.07 0.38 -0.51 4.01 3.93 2l0aA10 HIS 3 H -0.08 0.19 0.03 -0.55 8.41 8.01 2l0aA10 HIS 3 HA 0.04 -0.00 0.48 -0.75 4.63 4.39 2l0aA10 HIS 3 HB2 0.00 0.02 0.18 -0.04 3.26 3.43 2l0aA10 HIS 3 HB3 0.07 0.07 0.03 -0.04 3.20 3.33 2l0aA10 HIS 3 HD2 0.02 0.03 0.03 -0.04 6.97 7.00 2l0aA10 HIS 3 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 2l0aA10 HIS 4 H 0.03 0.14 0.41 -0.55 8.41 8.44 2l0aA10 HIS 4 HA -0.01 0.23 0.84 -0.75 4.63 4.94 2l0aA10 HIS 4 HB2 0.03 -0.01 0.07 -0.04 3.26 3.31 2l0aA10 HIS 4 HB3 -0.02 0.04 -0.07 -0.04 3.20 3.11 2l0aA10 HIS 4 HD2 0.06 -0.02 -0.12 -0.04 6.97 6.84 2l0aA10 HIS 4 HE1 0.02 -0.00 0.04 -0.04 7.75 7.77 2l0aA10 HIS 5 H -0.37 -0.01 0.22 -0.55 8.41 7.70 2l0aA10 HIS 5 HA -0.09 0.08 0.56 -0.75 4.63 4.42 2l0aA10 HIS 5 HB2 -0.35 0.03 0.15 -0.04 3.26 3.05 2l0aA10 HIS 5 HB3 -0.12 0.00 0.16 -0.04 3.20 3.20 2l0aA10 HIS 5 HD2 0.03 0.01 -0.22 -0.04 6.97 6.74 2l0aA10 HIS 5 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 2l0aA10 HIS 6 H -0.26 0.16 0.16 -0.55 8.41 7.93 2l0aA10 HIS 6 HA -0.10 0.02 0.29 -0.75 4.63 4.08 2l0aA10 HIS 6 HB2 -0.05 -0.05 -0.10 -0.04 3.26 3.01 2l0aA10 HIS 6 HB3 0.07 0.23 0.10 -0.04 3.20 3.56 2l0aA10 HIS 6 HD2 0.02 0.02 0.02 -0.04 6.97 6.98 2l0aA10 HIS 6 HE1 -0.04 -0.00 0.03 -0.04 7.75 7.70 2l0aA10 HIS 7 H 0.13 0.20 -1.06 -0.55 8.41 7.14 2l0aA10 HIS 7 HA 0.00 0.07 0.44 -0.75 4.63 4.39 2l0aA10 HIS 7 HB2 0.08 -0.05 -0.34 -0.04 3.26 2.92 2l0aA10 HIS 7 HB3 0.05 0.07 0.10 -0.04 3.20 3.39 2l0aA10 HIS 7 HD2 0.05 -0.05 -0.05 -0.04 6.97 6.88 2l0aA10 HIS 7 HE1 -0.00 -0.05 -0.05 -0.04 7.75 7.60 2l0aA10 HIS 8 H -0.14 0.37 0.18 -0.55 8.41 8.28 2l0aA10 HIS 8 HA -0.13 -0.02 0.35 -0.75 4.63 4.07 2l0aA10 HIS 8 HB2 -0.26 0.03 0.08 -0.04 3.26 3.06 2l0aA10 HIS 8 HB3 -0.18 -0.01 0.12 -0.04 3.20 3.09 2l0aA10 HIS 8 HD2 -0.05 -0.04 -0.17 -0.04 6.97 6.67 2l0aA10 HIS 8 HE1 -0.04 -0.04 0.02 -0.04 7.75 7.64 2l0aA10 SER 9 H -0.40 0.10 0.22 -0.55 8.46 7.84 2l0aA10 SER 9 HA -0.26 0.19 0.80 -0.75 4.49 4.46 2l0aA10 SER 9 HB2 -0.19 -0.02 -0.00 -0.04 3.95 3.69 2l0aA10 SER 9 HB3 -0.11 0.10 -0.01 -0.04 3.93 3.87 2l0aA10 HIS 10 H -0.60 0.22 0.06 -0.55 8.41 7.54 2l0aA10 HIS 10 HA -0.19 0.11 0.91 -0.75 4.63 4.71 2l0aA10 HIS 10 HB2 -0.19 0.08 -0.02 -0.04 3.26 3.10 2l0aA10 HIS 10 HB3 -0.11 0.04 -0.08 -0.04 3.20 3.01 2l0aA10 HIS 10 HD2 -0.40 0.02 -0.05 -0.04 6.97 6.51 2l0aA10 HIS 10 HE1 -0.03 0.02 0.01 -0.04 7.75 7.71 2l0aA10 MET 11 H -0.10 0.16 0.05 -0.55 8.47 8.03 2l0aA10 MET 11 HA -0.05 0.12 0.45 -0.75 4.52 4.28 2l0aA10 MET 11 HB2 -0.05 0.01 0.05 -0.04 2.15 2.13 2l0aA10 MET 11 HB3 -0.03 -0.04 0.11 -0.04 2.03 2.03 2l0aA10 MET 11 HG2 0.03 0.01 -0.19 -0.04 2.63 2.44 2l0aA10 MET 11 HG3 0.02 0.01 0.02 -0.04 2.56 2.58 2l0aA10 MET 11 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 2l0aA10 ASN 12 H -0.06 0.02 -0.02 -0.55 8.53 7.92 2l0aA10 ASN 12 HA 0.04 0.09 0.54 -0.75 4.76 4.67 2l0aA10 ASN 12 HB2 -0.02 -0.02 0.12 -0.04 2.88 2.91 2l0aA10 ASN 12 HB3 0.00 0.05 -0.04 -0.04 2.79 2.76 2l0aA10 ASN 12 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 2l0aA10 ASN 12 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 2l0aA10 HIS 13 H 0.21 0.20 0.18 -0.55 8.41 8.45 2l0aA10 HIS 13 HA 0.09 0.12 0.77 -0.75 4.63 4.86 2l0aA10 HIS 13 HB2 0.10 -0.02 0.13 -0.04 3.26 3.43 2l0aA10 HIS 13 HB3 0.08 0.01 -0.04 -0.04 3.20 3.21 2l0aA10 HIS 13 HD2 0.12 -0.04 -0.03 -0.04 6.97 6.98 2l0aA10 HIS 13 HE1 -0.02 -0.06 0.08 -0.04 7.75 7.71 2l0aA10 GLN 14 H 0.08 0.18 0.11 -0.55 8.47 8.29 2l0aA10 GLN 14 HA 0.05 0.10 0.63 -0.75 4.36 4.39 2l0aA10 GLN 14 HB2 0.02 -0.00 0.15 -0.04 2.15 2.27 2l0aA10 GLN 14 HB3 0.01 0.00 -0.02 -0.04 2.02 1.97 2l0aA10 GLN 14 HG2 -0.00 0.02 -0.08 -0.04 2.40 2.29 2l0aA10 GLN 14 HG3 0.00 0.03 -0.10 -0.04 2.39 2.29 2l0aA10 GLN 14 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 2l0aA10 GLN 14 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.61 2l0aA10 HIS 15 H -0.07 0.31 0.23 -0.55 8.41 8.33 2l0aA10 HIS 15 HA -0.00 0.07 0.41 -0.75 4.63 4.36 2l0aA10 HIS 15 HB2 -0.01 -0.03 0.04 -0.04 3.26 3.23 2l0aA10 HIS 15 HB3 0.01 0.11 -0.14 -0.04 3.20 3.13 2l0aA10 HIS 15 HD2 0.04 0.11 -0.29 -0.04 6.97 6.78 2l0aA10 HIS 15 HE1 -0.04 0.15 0.01 -0.04 7.75 7.82 2l0aA10 GLU 16 H 0.06 0.14 0.08 -0.55 8.60 8.32 2l0aA10 GLU 16 HA -0.08 0.06 0.41 -0.75 4.29 3.92 2l0aA10 GLU 16 HB2 0.00 -0.00 0.18 -0.04 2.09 2.23 2l0aA10 GLU 16 HB3 -0.03 0.03 -0.02 -0.04 1.99 1.93 2l0aA10 GLU 16 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 2l0aA10 GLU 16 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 2l0aA10 ALA 17 H -0.19 0.24 0.29 -0.55 8.40 8.18 2l0aA10 ALA 17 HA -0.13 0.14 0.76 -0.75 4.34 4.36 2l0aA10 ALA 17 HB3 -0.18 0.01 -0.02 -0.04 1.41 1.17 2l0aA10 ARG 18 H -0.12 0.21 0.12 -0.55 8.46 8.12 2l0aA10 ARG 18 HA -0.07 0.01 0.25 -0.75 4.34 3.78 2l0aA10 ARG 18 HB2 -0.08 0.02 0.02 -0.04 1.90 1.81 2l0aA10 ARG 18 HB3 -0.10 0.04 0.08 -0.04 1.80 1.78 2l0aA10 ARG 18 HG2 -0.26 0.02 0.11 -0.04 1.67 1.50 2l0aA10 ARG 18 HG3 -0.24 -0.01 -0.17 -0.04 1.67 1.22 2l0aA10 ARG 18 HD2 -0.48 -0.02 -0.03 -0.04 3.22 2.64 2l0aA10 ARG 18 HD3 -0.16 -0.00 -0.01 -0.04 3.22 3.01 2l0aA10 LYS 19 H -0.05 0.11 0.17 -0.55 8.42 8.10 2l0aA10 LYS 19 HA -0.05 0.20 0.84 -0.75 4.32 4.57 2l0aA10 LYS 19 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 2l0aA10 LYS 19 HB3 -0.03 0.00 -0.17 -0.04 1.79 1.56 2l0aA10 LYS 19 HG2 -0.05 -0.01 -0.14 -0.04 1.46 1.22 2l0aA10 LYS 19 HG3 -0.05 0.09 -0.04 -0.04 1.46 1.42 2l0aA10 LYS 19 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.55 2l0aA10 LYS 19 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.58 2l0aA10 LYS 19 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 2l0aA10 LYS 19 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 2l0aA10 VAL 20 H -0.01 0.68 0.24 -0.55 8.24 8.60 2l0aA10 VAL 20 HA 0.04 0.17 0.94 -0.75 4.13 4.53 2l0aA10 VAL 20 HB 0.16 -0.01 -0.19 -0.04 2.12 2.03 2l0aA10 VAL 20 HG13 0.15 -0.00 -0.31 -0.04 0.97 0.76 2l0aA10 VAL 20 HG23 0.14 0.03 -0.06 -0.04 0.95 1.02 2l0aA10 ARG 21 H 0.04 0.67 0.36 -0.55 8.46 8.99 2l0aA10 ARG 21 HA -0.00 0.24 0.82 -0.75 4.34 4.65 2l0aA10 ARG 21 HB2 0.01 -0.01 0.07 -0.04 1.90 1.93 2l0aA10 ARG 21 HB3 0.02 -0.00 0.19 -0.04 1.80 1.96 2l0aA10 ARG 21 HG2 -0.00 -0.01 -0.36 -0.04 1.67 1.26 2l0aA10 ARG 21 HG3 -0.00 0.10 -0.05 -0.04 1.67 1.68 2l0aA10 ARG 21 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.13 2l0aA10 ARG 21 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.17 2l0aA10 ALA 22 H 0.01 0.62 0.22 -0.55 8.40 8.71 2l0aA10 ALA 22 HA 0.14 0.06 0.62 -0.75 4.34 4.41 2l0aA10 ALA 22 HB3 0.20 0.00 0.03 -0.04 1.41 1.59 2l0aA10 ILE 23 H 0.03 0.42 0.38 -0.55 8.25 8.53 2l0aA10 ILE 23 HA -0.13 0.11 0.80 -0.75 4.18 4.20 2l0aA10 ILE 23 HB -0.52 -0.02 0.02 -0.04 1.89 1.33 2l0aA10 ILE 23 HG12 -0.05 0.07 -0.08 -0.04 1.49 1.39 2l0aA10 ILE 23 HG13 -0.59 0.00 -0.06 -0.04 1.21 0.53 2l0aA10 ILE 23 HG23 -0.10 0.01 -0.07 -0.04 0.93 0.73 2l0aA10 ILE 23 HD13 -0.12 -0.00 -0.13 -0.04 0.88 0.59 2l0aA10 TYR 24 H 0.00 0.37 0.19 -0.55 8.29 8.30 2l0aA10 TYR 24 HA -0.05 0.14 0.94 -0.75 4.56 4.84 2l0aA10 TYR 24 HB2 -0.00 -0.02 0.11 -0.04 3.06 3.11 2l0aA10 TYR 24 HB3 -0.07 0.06 0.05 -0.04 2.98 2.98 2l0aA10 TYR 24 HD2 0.06 -0.01 0.03 -0.04 7.15 7.19 2l0aA10 TYR 24 HE2 0.03 0.01 -0.03 -0.04 6.85 6.81 2l0aA10 ASP 25 H 0.01 0.12 0.12 -0.55 8.40 8.10 2l0aA10 ASP 25 HA -0.22 0.10 0.40 -0.75 4.63 4.15 2l0aA10 ASP 25 HB2 -0.11 0.09 0.15 -0.04 2.71 2.80 2l0aA10 ASP 25 HB3 -0.05 -0.23 0.18 -0.04 2.70 2.57 2l0aA10 PHE 26 H -0.39 0.63 0.30 -0.55 8.34 8.33 2l0aA10 PHE 26 HA -0.27 0.04 0.63 -0.75 4.62 4.26 2l0aA10 PHE 26 HB2 -0.84 0.11 -0.23 -0.04 3.15 2.15 2l0aA10 PHE 26 HB3 -0.87 -0.00 -0.03 -0.04 3.06 2.11 2l0aA10 PHE 26 HD2 -0.05 0.11 -0.07 -0.04 7.28 7.23 2l0aA10 PHE 26 HE2 0.09 -0.05 -0.06 -0.04 7.38 7.33 2l0aA10 PHE 26 HZ 0.09 -0.12 0.02 -0.04 7.32 7.26 2l0aA10 GLU 27 H -0.69 0.18 0.11 -0.55 8.60 7.66 2l0aA10 GLU 27 HA -0.28 0.07 1.00 -0.75 4.29 4.32 2l0aA10 GLU 27 HB2 -0.19 0.08 -0.02 -0.04 2.09 1.92 2l0aA10 GLU 27 HB3 -0.19 -0.01 -0.00 -0.04 1.99 1.75 2l0aA10 GLU 27 HG2 -0.34 0.01 0.04 -0.04 2.34 2.01 2l0aA10 GLU 27 HG3 -0.17 0.03 -0.02 -0.04 2.34 2.14 2l0aA10 ALA 28 H -0.12 0.08 -0.04 -0.55 8.40 7.77 2l0aA10 ALA 28 HA 0.11 -0.06 0.18 -0.75 4.34 3.82 2l0aA10 ALA 28 HB3 0.13 0.04 -0.30 -0.04 1.41 1.25 2l0aA10 ALA 29 H 0.13 0.04 0.21 -0.55 8.40 8.23 2l0aA10 ALA 29 HA -0.01 0.20 0.76 -0.75 4.34 4.54 2l0aA10 ALA 29 HB3 0.07 0.00 0.09 -0.04 1.41 1.54 2l0aA10 GLU 30 H 0.17 -0.03 0.09 -0.55 8.60 8.28 2l0aA10 GLU 30 HA 0.08 0.25 0.87 -0.75 4.29 4.74 2l0aA10 GLU 30 HB2 0.18 -0.02 0.09 -0.04 2.09 2.30 2l0aA10 GLU 30 HB3 0.10 -0.10 0.07 -0.04 1.99 2.02 2l0aA10 GLU 30 HG2 0.13 -0.02 -0.10 -0.04 2.34 2.31 2l0aA10 GLU 30 HG3 0.13 0.04 0.00 -0.04 2.34 2.46 2l0aA10 ASP 31 H 0.06 0.19 0.13 -0.55 8.40 8.23 2l0aA10 ASP 31 HA 0.07 0.16 0.34 -0.75 4.63 4.44 2l0aA10 ASP 31 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 2l0aA10 ASP 31 HB3 0.04 0.06 0.09 -0.04 2.70 2.85 2l0aA10 ASN 32 H 0.09 -0.04 -0.28 -0.55 8.53 7.75 2l0aA10 ASN 32 HA 0.08 0.18 0.52 -0.75 4.76 4.79 2l0aA10 ASN 32 HB2 0.03 -0.01 0.06 -0.04 2.88 2.92 2l0aA10 ASN 32 HB3 0.08 -0.03 -0.01 -0.04 2.79 2.79 2l0aA10 ASN 32 HD21 0.06 0.09 0.16 -0.04 7.03 7.30 2l0aA10 ASN 32 HD22 0.03 -0.00 0.05 -0.04 7.74 7.78 2l0aA10 GLU 33 H 0.17 0.22 -0.48 -0.55 8.60 7.97 2l0aA10 GLU 33 HA 0.30 0.19 0.67 -0.75 4.29 4.69 2l0aA10 GLU 33 HB2 0.28 0.02 0.07 -0.04 2.09 2.43 2l0aA10 GLU 33 HB3 0.46 0.07 0.11 -0.04 1.99 2.59 2l0aA10 GLU 33 HG2 0.35 0.08 -0.05 -0.04 2.34 2.68 2l0aA10 GLU 33 HG3 0.27 -0.13 -0.01 -0.04 2.34 2.42 2l0aA10 LEU 34 H 0.44 0.53 0.15 -0.55 8.37 8.94 2l0aA10 LEU 34 HA 0.29 0.16 0.63 -0.75 4.35 4.67 2l0aA10 LEU 34 HB2 0.52 0.04 -0.39 -0.04 1.64 1.77 2l0aA10 LEU 34 HB3 0.73 -0.03 -0.21 -0.04 1.64 2.09 2l0aA10 LEU 34 HG 0.27 -0.08 -0.20 -0.04 1.64 1.59 2l0aA10 LEU 34 HD13 0.20 0.00 -0.27 -0.04 0.93 0.83 2l0aA10 LEU 34 HD23 0.34 -0.01 -0.21 -0.04 0.89 0.96 2l0aA10 THR 35 H 0.23 0.20 0.04 -0.55 8.28 8.19 2l0aA10 THR 35 HA 0.02 0.20 0.93 -0.75 4.39 4.78 2l0aA10 THR 35 HB 0.09 0.02 0.13 -0.04 4.32 4.52 2l0aA10 THR 35 HG23 -0.03 -0.00 -0.03 -0.04 1.22 1.12 2l0aA10 PHE 36 H -0.27 0.79 0.38 -0.55 8.34 8.69 2l0aA10 PHE 36 HA 0.02 0.04 0.39 -0.75 4.62 4.31 2l0aA10 PHE 36 HB2 0.02 -0.06 0.14 -0.04 3.15 3.21 2l0aA10 PHE 36 HB3 0.05 0.08 -0.02 -0.04 3.06 3.13 2l0aA10 PHE 36 HD2 0.04 0.08 -0.48 -0.04 7.28 6.87 2l0aA10 PHE 36 HE2 0.02 0.00 -0.20 -0.04 7.38 7.16 2l0aA10 PHE 36 HZ 0.02 -0.04 -0.17 -0.04 7.32 7.09 2l0aA10 LYS 37 H 0.21 0.13 0.14 -0.55 8.42 8.35 2l0aA10 LYS 37 HA -0.04 0.09 0.91 -0.75 4.32 4.52 2l0aA10 LYS 37 HB2 0.04 0.01 0.05 -0.04 1.87 1.94 2l0aA10 LYS 37 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 2l0aA10 LYS 37 HG2 -0.01 -0.05 -0.25 -0.04 1.46 1.11 2l0aA10 LYS 37 HG3 -0.00 0.05 -0.03 -0.04 1.46 1.43 2l0aA10 LYS 37 HD2 -0.03 0.02 0.03 -0.04 1.69 1.67 2l0aA10 LYS 37 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.57 2l0aA10 LYS 37 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.90 2l0aA10 LYS 37 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 2l0aA10 ALA 38 H 0.00 0.08 0.09 -0.55 8.40 8.03 2l0aA10 ALA 38 HA 0.06 0.10 0.18 -0.75 4.34 3.92 2l0aA10 ALA 38 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.27 2l0aA10 GLY 39 H 0.02 0.74 0.25 -0.55 8.43 8.89 2l0aA10 GLY 39 HA2 -0.00 0.02 0.39 -0.51 4.01 3.91 2l0aA10 GLY 39 HA3 0.00 0.14 0.76 -0.51 4.01 4.40 2l0aA10 GLU 40 H 0.05 0.22 -0.44 -0.55 8.60 7.89 2l0aA10 GLU 40 HA 0.01 0.03 0.38 -0.75 4.29 3.95 2l0aA10 GLU 40 HB2 0.04 0.09 0.09 -0.04 2.09 2.27 2l0aA10 GLU 40 HB3 -0.04 -0.02 -0.03 -0.04 1.99 1.85 2l0aA10 GLU 40 HG2 0.08 0.10 -0.06 -0.04 2.34 2.42 2l0aA10 GLU 40 HG3 0.14 -0.16 0.08 -0.04 2.34 2.36 2l0aA10 ILE 41 H 0.01 0.11 0.16 -0.55 8.25 7.98 2l0aA10 ILE 41 HA -0.04 0.26 0.90 -0.75 4.18 4.55 2l0aA10 ILE 41 HB 0.01 -0.04 0.21 -0.04 1.89 2.03 2l0aA10 ILE 41 HG12 0.00 0.01 0.02 -0.04 1.49 1.48 2l0aA10 ILE 41 HG13 0.00 -0.01 0.01 -0.04 1.21 1.17 2l0aA10 ILE 41 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.69 2l0aA10 ILE 41 HD13 -0.01 0.02 -0.12 -0.04 0.88 0.73 2l0aA10 ILE 42 H -0.12 0.65 0.20 -0.55 8.25 8.44 2l0aA10 ILE 42 HA -0.17 0.26 0.66 -0.75 4.18 4.18 2l0aA10 ILE 42 HB -0.23 -0.00 0.07 -0.04 1.89 1.68 2l0aA10 ILE 42 HG12 -1.45 -0.01 -0.17 -0.04 1.49 -0.19 2l0aA10 ILE 42 HG13 -0.73 -0.02 -0.20 -0.04 1.21 0.22 2l0aA10 ILE 42 HG23 -0.17 -0.00 -0.33 -0.04 0.93 0.38 2l0aA10 ILE 42 HD13 -0.39 -0.02 -0.20 -0.04 0.88 0.23 2l0aA10 THR 43 H -0.07 0.47 0.32 -0.55 8.28 8.45 2l0aA10 THR 43 HA -0.05 0.16 0.67 -0.75 4.39 4.42 2l0aA10 THR 43 HB -0.05 -0.07 0.21 -0.04 4.32 4.37 2l0aA10 THR 43 HG23 -0.07 0.04 -0.23 -0.04 1.22 0.91 2l0aA10 VAL 44 H -0.07 0.62 0.20 -0.55 8.24 8.44 2l0aA10 VAL 44 HA 0.05 0.04 0.69 -0.75 4.13 4.16 2l0aA10 VAL 44 HB 0.09 -0.04 -0.13 -0.04 2.12 1.99 2l0aA10 VAL 44 HG13 -0.46 0.05 0.05 -0.04 0.97 0.57 2l0aA10 VAL 44 HG23 -0.39 -0.02 -0.35 -0.04 0.95 0.15 2l0aA10 LEU 45 H 0.00 0.35 0.37 -0.55 8.37 8.54 2l0aA10 LEU 45 HA -0.05 0.04 0.35 -0.75 4.35 3.94 2l0aA10 LEU 45 HB2 0.02 0.01 0.06 -0.04 1.64 1.69 2l0aA10 LEU 45 HB3 0.02 -0.01 0.04 -0.04 1.64 1.65 2l0aA10 LEU 45 HG -0.00 0.10 0.05 -0.04 1.64 1.75 2l0aA10 LEU 45 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2l0aA10 LEU 45 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 2l0aA10 ASP 46 H -0.02 0.40 0.03 -0.55 8.40 8.26 2l0aA10 ASP 46 HA -0.01 0.18 0.94 -0.75 4.63 4.99 2l0aA10 ASP 46 HB2 0.02 0.06 -0.07 -0.04 2.71 2.68 2l0aA10 ASP 46 HB3 0.02 -0.02 0.19 -0.04 2.70 2.85 2l0aA10 ASP 47 H -0.08 0.26 0.02 -0.55 8.40 8.06 2l0aA10 ASP 47 HA -0.26 0.16 0.68 -0.75 4.63 4.46 2l0aA10 ASP 47 HB2 -0.29 0.02 0.07 -0.04 2.71 2.47 2l0aA10 ASP 47 HB3 -0.60 0.05 -0.07 -0.04 2.70 2.04 2l0aA10 SER 48 H 0.04 0.07 -0.36 -0.55 8.46 7.66 2l0aA10 SER 48 HA 0.05 0.05 0.26 -0.75 4.49 4.09 2l0aA10 SER 48 HB2 0.06 0.01 0.04 -0.04 3.95 4.01 2l0aA10 SER 48 HB3 0.03 0.03 0.00 -0.04 3.93 3.96 2l0aA10 ASP 49 H 0.20 0.17 -0.30 -0.55 8.40 7.92 2l0aA10 ASP 49 HA 0.13 0.27 0.94 -0.75 4.63 5.21 2l0aA10 ASP 49 HB2 0.23 0.13 0.13 -0.04 2.71 3.16 2l0aA10 ASP 49 HB3 0.20 -0.11 0.02 -0.04 2.70 2.76 2l0aA10 PRO 50 HA -0.26 0.09 0.34 -0.51 4.44 4.10 2l0aA10 PRO 50 HB2 -0.11 0.02 -0.03 -0.04 2.28 2.12 2l0aA10 PRO 50 HB3 -0.07 0.04 0.09 -0.04 2.02 2.04 2l0aA10 PRO 50 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 2l0aA10 PRO 50 HG3 0.19 0.09 0.04 -0.04 2.03 2.30 2l0aA10 PRO 50 HD2 0.06 0.05 0.19 -0.04 3.68 3.94 2l0aA10 PRO 50 HD3 0.14 0.34 0.09 -0.04 3.65 4.17 2l0aA10 ASN 51 H -0.05 0.03 -0.49 -0.55 8.53 7.47 2l0aA10 ASN 51 HA -0.40 0.22 0.67 -0.75 4.76 4.50 2l0aA10 ASN 51 HB2 0.11 -0.03 -0.03 -0.04 2.88 2.89 2l0aA10 ASN 51 HB3 -0.24 0.01 0.06 -0.04 2.79 2.57 2l0aA10 ASN 51 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.97 2l0aA10 ASN 51 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.68 2l0aA10 TRP 52 H 0.02 0.31 -0.43 -0.55 7.97 7.33 2l0aA10 TRP 52 HA -0.20 0.07 0.56 -0.75 4.62 4.30 2l0aA10 TRP 52 HB2 -0.04 -0.05 0.07 -0.04 3.23 3.18 2l0aA10 TRP 52 HB3 -0.05 -0.02 -0.02 -0.04 3.23 3.09 2l0aA10 TRP 52 HD1 -0.06 -0.08 -0.25 -0.04 7.22 6.79 2l0aA10 TRP 52 HE1 -0.05 -0.01 -0.08 -0.04 10.20 10.03 2l0aA10 TRP 52 HE3 -0.04 -0.03 -0.08 -0.04 7.59 7.39 2l0aA10 TRP 52 HZ2 -0.03 0.00 -0.03 -0.04 7.44 7.35 2l0aA10 TRP 52 HZ3 0.01 -0.05 -0.07 -0.04 7.13 6.98 2l0aA10 TRP 52 HH2 -0.00 -0.03 -0.02 -0.04 7.19 7.10 2l0aA10 TRP 53 H -0.33 0.22 -0.04 -0.55 7.97 7.28 2l0aA10 TRP 53 HA -0.15 0.20 0.83 -0.75 4.62 4.73 2l0aA10 TRP 53 HB2 -0.90 0.00 0.08 -0.04 3.23 2.37 2l0aA10 TRP 53 HB3 -0.37 -0.01 -0.12 -0.04 3.23 2.68 2l0aA10 TRP 53 HD1 -0.07 0.13 -0.30 -0.04 7.22 6.93 2l0aA10 TRP 53 HE1 -0.03 0.04 -0.20 -0.04 10.20 9.98 2l0aA10 TRP 53 HE3 0.23 -0.05 -0.10 -0.04 7.59 7.63 2l0aA10 TRP 53 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.38 2l0aA10 TRP 53 HZ3 0.10 -0.04 -0.12 -0.04 7.13 7.03 2l0aA10 TRP 53 HH2 0.02 -0.02 -0.04 -0.04 7.19 7.12 2l0aA10 LYS 54 H 0.05 0.57 0.26 -0.55 8.42 8.75 2l0aA10 LYS 54 HA 0.12 0.32 0.85 -0.75 4.32 4.85 2l0aA10 LYS 54 HB2 0.08 0.01 -0.02 -0.04 1.87 1.90 2l0aA10 LYS 54 HB3 0.05 -0.11 0.22 -0.04 1.79 1.92 2l0aA10 LYS 54 HG2 0.09 0.00 -0.23 -0.04 1.46 1.28 2l0aA10 LYS 54 HG3 0.11 0.00 -0.19 -0.04 1.46 1.35 2l0aA10 LYS 54 HD2 0.05 -0.00 -0.06 -0.04 1.69 1.64 2l0aA10 LYS 54 HD3 0.05 -0.05 -0.05 -0.04 1.68 1.59 2l0aA10 LYS 54 HE2 0.06 -0.01 -0.12 -0.04 2.99 2.88 2l0aA10 LYS 54 HE3 0.07 0.05 -0.12 -0.04 2.99 2.94 2l0aA10 GLY 55 H 0.35 0.67 0.30 -0.55 8.43 9.20 2l0aA10 GLY 55 HA2 0.13 0.14 0.98 -0.51 4.01 4.76 2l0aA10 GLY 55 HA3 0.36 -0.01 0.08 -0.51 4.01 3.93 2l0aA10 GLU 56 H 0.02 0.48 0.22 -0.55 8.60 8.77 2l0aA10 GLU 56 HA 0.03 0.19 1.04 -0.75 4.29 4.80 2l0aA10 GLU 56 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 2l0aA10 GLU 56 HB3 -0.04 -0.01 0.22 -0.04 1.99 2.12 2l0aA10 GLU 56 HG2 -0.07 0.08 -0.17 -0.04 2.34 2.14 2l0aA10 GLU 56 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.28 2l0aA10 THR 57 H 0.00 0.53 0.28 -0.55 8.28 8.54 2l0aA10 THR 57 HA -0.07 0.24 0.83 -0.75 4.39 4.63 2l0aA10 THR 57 HB 0.05 -0.12 0.23 -0.04 4.32 4.44 2l0aA10 THR 57 HG23 -0.25 0.03 -0.25 -0.04 1.22 0.71 2l0aA10 HIS 58 H 0.19 0.15 0.17 -0.55 8.41 8.39 2l0aA10 HIS 58 HA 0.01 0.19 0.68 -0.75 4.63 4.76 2l0aA10 HIS 58 HB2 0.02 -0.03 0.10 -0.04 3.26 3.31 2l0aA10 HIS 58 HB3 0.01 0.05 0.17 -0.04 3.20 3.38 2l0aA10 HIS 58 HD2 -0.02 -0.06 0.08 -0.04 6.97 6.93 2l0aA10 HIS 58 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 2l0aA10 GLN 59 H 0.11 -0.10 -0.25 -0.55 8.47 7.68 2l0aA10 GLN 59 HA 0.08 0.19 0.85 -0.75 4.36 4.72 2l0aA10 GLN 59 HB2 0.12 -0.08 0.08 -0.04 2.15 2.22 2l0aA10 GLN 59 HB3 0.14 0.08 0.19 -0.04 2.02 2.39 2l0aA10 GLN 59 HG2 0.10 0.03 0.01 -0.04 2.40 2.50 2l0aA10 GLN 59 HG3 0.08 -0.01 -0.12 -0.04 2.39 2.31 2l0aA10 GLN 59 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 2l0aA10 GLN 59 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 2l0aA10 GLY 60 H 0.09 0.01 0.09 -0.55 8.43 8.08 2l0aA10 GLY 60 HA2 0.05 0.12 0.35 -0.51 4.01 4.01 2l0aA10 GLY 60 HA3 0.08 0.11 0.40 -0.51 4.01 4.09 2l0aA10 ILE 61 H 0.08 0.22 0.19 -0.55 8.25 8.19 2l0aA10 ILE 61 HA 0.11 0.35 1.17 -0.75 4.18 5.05 2l0aA10 ILE 61 HB 0.06 -0.03 0.14 -0.04 1.89 2.02 2l0aA10 ILE 61 HG12 0.03 0.00 -0.02 -0.04 1.49 1.46 2l0aA10 ILE 61 HG13 0.04 -0.01 0.02 -0.04 1.21 1.22 2l0aA10 ILE 61 HG23 0.08 0.04 -0.15 -0.04 0.93 0.85 2l0aA10 ILE 61 HD13 0.03 -0.06 -0.11 -0.04 0.88 0.69 2l0aA10 GLY 62 H 0.21 0.45 0.27 -0.55 8.43 8.81 2l0aA10 GLY 62 HA2 0.16 0.11 0.45 -0.51 4.01 4.21 2l0aA10 GLY 62 HA3 0.22 0.13 -0.05 -0.51 4.01 3.80 2l0aA10 LEU 63 H 0.23 0.75 0.37 -0.55 8.37 9.17 2l0aA10 LEU 63 HA 0.15 0.40 0.78 -0.75 4.35 4.92 2l0aA10 LEU 63 HB2 0.34 -0.02 -0.00 -0.04 1.64 1.92 2l0aA10 LEU 63 HB3 0.44 -0.05 -0.06 -0.04 1.64 1.92 2l0aA10 LEU 63 HG 0.14 0.03 -0.03 -0.04 1.64 1.74 2l0aA10 LEU 63 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.86 2l0aA10 LEU 63 HD23 0.15 0.00 -0.39 -0.04 0.89 0.60 2l0aA10 PHE 64 H -0.30 0.49 0.18 -0.55 8.34 8.16 2l0aA10 PHE 64 HA -0.05 0.11 0.60 -0.75 4.62 4.53 2l0aA10 PHE 64 HB2 -0.39 -0.11 0.02 -0.04 3.15 2.64 2l0aA10 PHE 64 HB3 0.33 0.10 0.01 -0.04 3.06 3.45 2l0aA10 PHE 64 HD2 0.03 -0.06 -0.16 -0.04 7.28 7.04 2l0aA10 PHE 64 HE2 0.26 -0.03 -0.15 -0.04 7.38 7.42 2l0aA10 PHE 64 HZ 0.28 0.01 -0.22 -0.04 7.32 7.36 2l0aA10 PRO 65 HA -0.93 0.40 0.46 -0.51 4.44 3.86 2l0aA10 PRO 65 HB2 -1.00 0.06 0.03 -0.04 2.28 1.32 2l0aA10 PRO 65 HB3 -2.63 0.03 0.13 -0.04 2.02 -0.49 2l0aA10 PRO 65 HG2 -0.46 0.01 0.09 -0.04 2.03 1.63 2l0aA10 PRO 65 HG3 -0.48 0.04 0.05 -0.04 2.03 1.60 2l0aA10 PRO 65 HD2 -0.28 0.08 0.17 -0.04 3.68 3.61 2l0aA10 PRO 65 HD3 -0.09 0.13 0.01 -0.04 3.65 3.66 2l0aA10 SER 66 H -0.58 0.08 -0.08 -0.55 8.46 7.34 2l0aA10 SER 66 HA -0.34 0.12 0.31 -0.75 4.49 3.82 2l0aA10 SER 66 HB2 -0.59 -0.07 -0.00 -0.04 3.95 3.24 2l0aA10 SER 66 HB3 -0.12 0.05 0.05 -0.04 3.93 3.87 2l0aA10 ASN 67 H -0.57 0.13 -0.61 -0.55 8.53 6.94 2l0aA10 ASN 67 HA -0.22 0.02 0.23 -0.75 4.76 4.03 2l0aA10 ASN 67 HB2 -0.29 0.17 -0.16 -0.04 2.88 2.56 2l0aA10 ASN 67 HB3 -0.28 -0.04 0.26 -0.04 2.79 2.69 2l0aA10 ASN 67 HD21 -0.46 0.17 -0.07 -0.04 7.03 6.63 2l0aA10 ASN 67 HD22 -0.60 0.10 0.15 -0.04 7.74 7.35 2l0aA10 PHE 68 H -1.00 0.00 -0.34 -0.55 8.34 6.45 2l0aA10 PHE 68 HA 0.16 0.18 0.38 -0.75 4.62 4.58 2l0aA10 PHE 68 HB2 0.25 -0.09 0.22 -0.04 3.15 3.49 2l0aA10 PHE 68 HB3 0.13 0.05 0.01 -0.04 3.06 3.20 2l0aA10 PHE 68 HD2 -0.01 0.01 -0.20 -0.04 7.28 7.04 2l0aA10 PHE 68 HE2 -0.39 -0.01 -0.09 -0.04 7.38 6.85 2l0aA10 PHE 68 HZ -0.29 0.04 -0.05 -0.04 7.32 6.97 2l0aA10 VAL 69 H 0.12 0.52 -0.82 -0.55 8.24 7.52 2l0aA10 VAL 69 HA 0.16 0.05 0.95 -0.75 4.13 4.54 2l0aA10 VAL 69 HB 0.16 0.01 -0.25 -0.04 2.12 1.99 2l0aA10 VAL 69 HG13 0.16 -0.04 -0.33 -0.04 0.97 0.72 2l0aA10 VAL 69 HG23 0.39 -0.01 -0.24 -0.04 0.95 1.05 2l0aA10 THR 70 H 0.09 0.69 0.26 -0.55 8.28 8.77 2l0aA10 THR 70 HA 0.09 0.19 0.91 -0.75 4.39 4.83 2l0aA10 THR 70 HB 0.03 0.05 -0.12 -0.04 4.32 4.24 2l0aA10 THR 70 HG23 0.01 0.01 0.00 -0.04 1.22 1.21 2l0aA10 ALA 71 H 0.09 0.24 0.09 -0.55 8.40 8.28 2l0aA10 ALA 71 HA 0.05 0.14 0.99 -0.75 4.34 4.76 2l0aA10 ALA 71 HB3 0.08 0.02 0.08 -0.04 1.41 1.56 2l0aA10 ASP 72 H 0.03 0.21 -0.03 -0.55 8.40 8.06 2l0aA10 ASP 72 HA 0.02 0.23 0.57 -0.75 4.63 4.70 2l0aA10 ASP 72 HB2 0.01 0.02 0.06 -0.04 2.71 2.75 2l0aA10 ASP 72 HB3 0.01 0.04 0.04 -0.04 2.70 2.75