============================================================================= 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 -35.576 -2.862 -15.216 -99.200 -91.000 HIS 4 0.900 -32.411 -5.738 -7.530 -99.200 -91.000 HIS 5 0.900 -28.848 -5.818 -12.499 -99.200 -91.000 HIS 6 0.900 -25.054 2.326 -7.667 -99.200 -91.000 HIS 7 0.900 -22.531 2.763 -11.502 -99.200 -91.000 HIS 8 0.900 -22.719 -3.510 -7.354 -99.200 -91.000 HIS 10 0.900 -24.732 -10.455 -15.760 -99.200 -91.000 HIS 13 0.900 -8.959 -11.417 -10.964 -99.200 -91.000 HIS 15 0.900 -19.073 -11.430 -5.120 -99.200 -91.000 TYR 24 0.840 8.002 -0.947 9.606 -99.200 -91.000 PHE 26 1.000 6.348 5.448 0.476 -99.200 -91.000 PHE 36 1.000 0.142 2.258 2.287 -99.200 -91.000 TRP 52 1.040 7.622 -3.982 -8.374 -99.200 -91.000 TRP6 52 1.020 7.692 -1.635 -8.607 -99.200 -91.000 TRP 53 1.040 2.177 -7.275 -2.551 -99.200 -91.000 TRP6 53 1.020 1.290 -7.912 -0.463 -99.200 -91.000 HIS 58 0.900 -12.562 8.032 1.747 -99.200 -91.000 PHE 64 1.000 1.225 -1.506 -1.038 -99.200 -91.000 PHE 68 1.000 5.613 0.977 2.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2l0aA16 MET 1 HA -0.02 -0.08 0.21 -0.75 4.52 3.88 2l0aA16 MET 1 HB2 -0.04 0.01 0.12 -0.04 2.15 2.20 2l0aA16 MET 1 HB3 -0.02 0.01 0.01 -0.04 2.03 1.99 2l0aA16 MET 1 HG2 -0.01 0.01 0.03 -0.04 2.63 2.62 2l0aA16 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.55 2l0aA16 MET 1 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 2l0aA16 GLY 2 H -0.02 0.09 0.07 -0.55 8.43 8.02 2l0aA16 GLY 2 HA2 0.02 -0.00 0.26 -0.51 4.01 3.77 2l0aA16 GLY 2 HA3 -0.06 0.26 0.88 -0.51 4.01 4.58 2l0aA16 HIS 3 H -0.08 0.11 -0.03 -0.55 8.41 7.86 2l0aA16 HIS 3 HA -0.03 0.14 0.58 -0.75 4.63 4.57 2l0aA16 HIS 3 HB2 0.05 -0.03 0.18 -0.04 3.26 3.42 2l0aA16 HIS 3 HB3 0.09 -0.00 0.05 -0.04 3.20 3.30 2l0aA16 HIS 3 HD2 0.03 0.03 -0.06 -0.04 6.97 6.92 2l0aA16 HIS 3 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 2l0aA16 HIS 4 H -0.25 0.42 0.19 -0.55 8.41 8.23 2l0aA16 HIS 4 HA 0.03 0.02 0.65 -0.75 4.63 4.57 2l0aA16 HIS 4 HB2 -0.05 0.01 -0.02 -0.04 3.26 3.17 2l0aA16 HIS 4 HB3 -0.03 -0.02 -0.04 -0.04 3.20 3.07 2l0aA16 HIS 4 HD2 -0.05 0.24 0.17 -0.04 6.97 7.29 2l0aA16 HIS 4 HE1 -0.08 -0.01 0.05 -0.04 7.75 7.66 2l0aA16 HIS 5 H 0.16 0.02 0.19 -0.55 8.41 8.24 2l0aA16 HIS 5 HA 0.10 0.22 0.56 -0.75 4.63 4.75 2l0aA16 HIS 5 HB2 -0.01 -0.13 -0.01 -0.04 3.26 3.07 2l0aA16 HIS 5 HB3 0.02 0.18 -0.03 -0.04 3.20 3.32 2l0aA16 HIS 5 HD2 -0.03 -0.06 -0.40 -0.04 6.97 6.44 2l0aA16 HIS 5 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.63 2l0aA16 HIS 6 H 0.17 0.06 0.17 -0.55 8.41 8.26 2l0aA16 HIS 6 HA -0.14 0.02 0.41 -0.75 4.63 4.16 2l0aA16 HIS 6 HB2 0.09 -0.05 -0.03 -0.04 3.26 3.23 2l0aA16 HIS 6 HB3 0.22 0.17 0.07 -0.04 3.20 3.62 2l0aA16 HIS 6 HD2 0.02 -0.01 0.03 -0.04 6.97 6.96 2l0aA16 HIS 6 HE1 0.16 0.01 -0.02 -0.04 7.75 7.85 2l0aA16 HIS 7 H -0.31 0.07 -0.01 -0.55 8.41 7.61 2l0aA16 HIS 7 HA -0.11 -0.01 0.25 -0.75 4.63 4.01 2l0aA16 HIS 7 HB2 -0.25 0.25 -0.06 -0.04 3.26 3.16 2l0aA16 HIS 7 HB3 -0.16 -0.02 0.12 -0.04 3.20 3.10 2l0aA16 HIS 7 HD2 -0.12 0.00 0.02 -0.04 6.97 6.83 2l0aA16 HIS 7 HE1 -0.26 0.01 -0.03 -0.04 7.75 7.43 2l0aA16 HIS 8 H 0.14 0.17 -1.21 -0.55 8.41 6.97 2l0aA16 HIS 8 HA 0.07 0.08 0.70 -0.75 4.63 4.73 2l0aA16 HIS 8 HB2 0.13 0.11 0.17 -0.04 3.26 3.63 2l0aA16 HIS 8 HB3 0.10 0.00 0.04 -0.04 3.20 3.29 2l0aA16 HIS 8 HD2 0.08 -0.01 0.01 -0.04 6.97 7.01 2l0aA16 HIS 8 HE1 0.14 -0.10 0.05 -0.04 7.75 7.79 2l0aA16 SER 9 H 0.03 0.22 0.07 -0.55 8.46 8.24 2l0aA16 SER 9 HA -0.23 0.13 0.65 -0.75 4.49 4.29 2l0aA16 SER 9 HB2 -0.01 0.10 -0.02 -0.04 3.95 3.98 2l0aA16 SER 9 HB3 -0.07 -0.19 0.11 -0.04 3.93 3.74 2l0aA16 HIS 10 H -0.18 0.05 0.08 -0.55 8.41 7.82 2l0aA16 HIS 10 HA 0.05 0.16 0.36 -0.75 4.63 4.44 2l0aA16 HIS 10 HB2 0.01 -0.10 0.16 -0.04 3.26 3.29 2l0aA16 HIS 10 HB3 0.01 0.03 0.02 -0.04 3.20 3.22 2l0aA16 HIS 10 HD2 0.04 0.04 -0.04 -0.04 6.97 6.97 2l0aA16 HIS 10 HE1 -0.06 0.00 0.00 -0.04 7.75 7.65 2l0aA16 MET 11 H 0.13 0.02 0.04 -0.55 8.47 8.11 2l0aA16 MET 11 HA 0.07 0.07 0.42 -0.75 4.52 4.33 2l0aA16 MET 11 HB2 0.06 -0.01 0.08 -0.04 2.15 2.24 2l0aA16 MET 11 HB3 0.06 -0.03 0.14 -0.04 2.03 2.16 2l0aA16 MET 11 HG2 0.04 -0.01 -0.04 -0.04 2.63 2.57 2l0aA16 MET 11 HG3 0.05 -0.02 -0.28 -0.04 2.56 2.28 2l0aA16 MET 11 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06 2l0aA16 ASN 12 H 0.07 0.28 0.21 -0.55 8.53 8.54 2l0aA16 ASN 12 HA 0.09 0.08 0.70 -0.75 4.76 4.87 2l0aA16 ASN 12 HB2 0.13 0.02 -0.03 -0.04 2.88 2.96 2l0aA16 ASN 12 HB3 0.12 0.01 -0.15 -0.04 2.79 2.72 2l0aA16 ASN 12 HD21 0.11 0.20 -0.26 -0.04 7.03 7.04 2l0aA16 ASN 12 HD22 0.11 0.27 -0.36 -0.04 7.74 7.72 2l0aA16 HIS 13 H 0.15 0.15 0.06 -0.55 8.41 8.22 2l0aA16 HIS 13 HA 0.02 0.08 0.45 -0.75 4.63 4.43 2l0aA16 HIS 13 HB2 0.01 -0.01 0.09 -0.04 3.26 3.31 2l0aA16 HIS 13 HB3 0.01 -0.01 0.13 -0.04 3.20 3.28 2l0aA16 HIS 13 HD2 0.00 -0.01 0.04 -0.04 6.97 6.95 2l0aA16 HIS 13 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.69 2l0aA16 GLN 14 H 0.09 0.08 -0.06 -0.55 8.47 8.03 2l0aA16 GLN 14 HA -0.10 0.16 0.94 -0.75 4.36 4.61 2l0aA16 GLN 14 HB2 0.04 -0.05 0.12 -0.04 2.15 2.22 2l0aA16 GLN 14 HB3 -0.02 0.17 -0.02 -0.04 2.02 2.10 2l0aA16 GLN 14 HG2 0.13 -0.13 -0.11 -0.04 2.40 2.26 2l0aA16 GLN 14 HG3 0.04 0.10 0.07 -0.04 2.39 2.56 2l0aA16 GLN 14 HE21 -0.05 -0.00 0.11 -0.04 6.97 6.99 2l0aA16 GLN 14 HE22 -0.09 -0.05 0.06 -0.04 7.69 7.57 2l0aA16 HIS 15 H 0.07 0.19 0.03 -0.55 8.41 8.16 2l0aA16 HIS 15 HA 0.02 0.14 0.62 -0.75 4.63 4.67 2l0aA16 HIS 15 HB2 0.00 0.06 0.04 -0.04 3.26 3.33 2l0aA16 HIS 15 HB3 -0.01 -0.04 0.06 -0.04 3.20 3.16 2l0aA16 HIS 15 HD2 0.05 0.04 0.02 -0.04 6.97 7.03 2l0aA16 HIS 15 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2l0aA16 GLU 16 H 0.04 0.06 0.05 -0.55 8.60 8.20 2l0aA16 GLU 16 HA -0.07 0.20 0.77 -0.75 4.29 4.44 2l0aA16 GLU 16 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 2l0aA16 GLU 16 HB3 -0.02 0.03 -0.07 -0.04 1.99 1.90 2l0aA16 GLU 16 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.28 2l0aA16 GLU 16 HG3 -0.04 0.06 0.01 -0.04 2.34 2.34 2l0aA16 ALA 17 H -0.03 0.17 0.03 -0.55 8.40 8.03 2l0aA16 ALA 17 HA -0.02 0.18 0.83 -0.75 4.34 4.57 2l0aA16 ALA 17 HB3 -0.01 0.02 -0.07 -0.04 1.41 1.31 2l0aA16 ARG 18 H -0.04 0.22 0.13 -0.55 8.46 8.23 2l0aA16 ARG 18 HA -0.02 0.06 0.55 -0.75 4.34 4.18 2l0aA16 ARG 18 HB2 -0.05 0.02 0.03 -0.04 1.90 1.86 2l0aA16 ARG 18 HB3 -0.05 0.01 0.06 -0.04 1.80 1.78 2l0aA16 ARG 18 HG2 -0.08 0.09 0.17 -0.04 1.67 1.81 2l0aA16 ARG 18 HG3 -0.12 -0.05 -0.04 -0.04 1.67 1.41 2l0aA16 ARG 18 HD2 -0.12 -0.02 -0.03 -0.04 3.22 3.01 2l0aA16 ARG 18 HD3 -0.09 0.00 0.01 -0.04 3.22 3.11 2l0aA16 LYS 19 H -0.00 0.16 0.21 -0.55 8.42 8.22 2l0aA16 LYS 19 HA 0.01 0.17 1.03 -0.75 4.32 4.78 2l0aA16 LYS 19 HB2 0.00 -0.03 0.01 -0.04 1.87 1.81 2l0aA16 LYS 19 HB3 0.00 -0.00 -0.18 -0.04 1.79 1.57 2l0aA16 LYS 19 HG2 -0.00 -0.02 -0.23 -0.04 1.46 1.16 2l0aA16 LYS 19 HG3 -0.00 0.12 -0.22 -0.04 1.46 1.32 2l0aA16 LYS 19 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 2l0aA16 LYS 19 HD3 -0.00 -0.02 -0.13 -0.04 1.68 1.49 2l0aA16 LYS 19 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.88 2l0aA16 LYS 19 HE3 -0.00 0.06 -0.03 -0.04 2.99 2.97 2l0aA16 VAL 20 H 0.04 0.75 0.29 -0.55 8.24 8.77 2l0aA16 VAL 20 HA 0.07 0.12 0.79 -0.75 4.13 4.37 2l0aA16 VAL 20 HB 0.22 -0.02 -0.23 -0.04 2.12 2.05 2l0aA16 VAL 20 HG13 0.30 -0.01 -0.33 -0.04 0.97 0.89 2l0aA16 VAL 20 HG23 0.35 -0.00 -0.09 -0.04 0.95 1.17 2l0aA16 ARG 21 H 0.04 0.46 0.32 -0.55 8.46 8.72 2l0aA16 ARG 21 HA -0.03 0.18 0.80 -0.75 4.34 4.55 2l0aA16 ARG 21 HB2 -0.00 -0.05 0.06 -0.04 1.90 1.86 2l0aA16 ARG 21 HB3 -0.00 -0.02 0.12 -0.04 1.80 1.85 2l0aA16 ARG 21 HG2 -0.01 0.05 -0.25 -0.04 1.67 1.42 2l0aA16 ARG 21 HG3 -0.01 0.17 -0.13 -0.04 1.67 1.66 2l0aA16 ARG 21 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 2l0aA16 ARG 21 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.06 2l0aA16 ALA 22 H -0.03 0.73 0.24 -0.55 8.40 8.80 2l0aA16 ALA 22 HA 0.08 0.07 0.73 -0.75 4.34 4.48 2l0aA16 ALA 22 HB3 0.16 0.02 0.09 -0.04 1.41 1.64 2l0aA16 ILE 23 H -0.02 0.59 0.43 -0.55 8.25 8.69 2l0aA16 ILE 23 HA -0.13 0.10 0.72 -0.75 4.18 4.12 2l0aA16 ILE 23 HB -0.44 -0.03 0.11 -0.04 1.89 1.49 2l0aA16 ILE 23 HG12 -0.18 0.17 -0.04 -0.04 1.49 1.41 2l0aA16 ILE 23 HG13 -1.05 -0.02 -0.16 -0.04 1.21 -0.07 2l0aA16 ILE 23 HG23 -0.11 0.01 -0.07 -0.04 0.93 0.72 2l0aA16 ILE 23 HD13 -0.21 -0.01 -0.10 -0.04 0.88 0.53 2l0aA16 TYR 24 H 0.04 0.21 0.03 -0.55 8.29 8.02 2l0aA16 TYR 24 HA -0.01 0.19 0.79 -0.75 4.56 4.77 2l0aA16 TYR 24 HB2 0.02 -0.02 -0.01 -0.04 3.06 3.02 2l0aA16 TYR 24 HB3 -0.07 -0.02 0.10 -0.04 2.98 2.95 2l0aA16 TYR 24 HD2 0.07 -0.02 0.05 -0.04 7.15 7.22 2l0aA16 TYR 24 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2l0aA16 ASP 25 H 0.05 0.19 0.14 -0.55 8.40 8.24 2l0aA16 ASP 25 HA -0.09 0.13 0.74 -0.75 4.63 4.67 2l0aA16 ASP 25 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.70 2l0aA16 ASP 25 HB3 -0.04 0.05 0.14 -0.04 2.70 2.81 2l0aA16 PHE 26 H -0.28 0.46 0.22 -0.55 8.34 8.18 2l0aA16 PHE 26 HA -0.31 0.06 0.62 -0.75 4.62 4.24 2l0aA16 PHE 26 HB2 -0.97 0.07 -0.16 -0.04 3.15 2.05 2l0aA16 PHE 26 HB3 -1.16 0.00 -0.03 -0.04 3.06 1.83 2l0aA16 PHE 26 HD2 -0.20 0.06 -0.09 -0.04 7.28 7.02 2l0aA16 PHE 26 HE2 0.04 -0.05 -0.06 -0.04 7.38 7.27 2l0aA16 PHE 26 HZ 0.05 -0.13 0.03 -0.04 7.32 7.23 2l0aA16 GLU 27 H -0.75 0.18 0.10 -0.55 8.60 7.58 2l0aA16 GLU 27 HA -0.36 0.09 0.91 -0.75 4.29 4.18 2l0aA16 GLU 27 HB2 -0.32 0.02 -0.01 -0.04 2.09 1.73 2l0aA16 GLU 27 HB3 -0.22 0.06 -0.04 -0.04 1.99 1.76 2l0aA16 GLU 27 HG2 -0.17 0.02 -0.18 -0.04 2.34 1.97 2l0aA16 GLU 27 HG3 -0.22 -0.08 -0.20 -0.04 2.34 1.80 2l0aA16 ALA 28 H -0.19 0.07 -0.06 -0.55 8.40 7.68 2l0aA16 ALA 28 HA -0.01 -0.05 0.13 -0.75 4.34 3.65 2l0aA16 ALA 28 HB3 0.05 0.04 -0.32 -0.04 1.41 1.14 2l0aA16 ALA 29 H -0.01 0.09 0.22 -0.55 8.40 8.15 2l0aA16 ALA 29 HA -0.06 0.12 0.56 -0.75 4.34 4.21 2l0aA16 ALA 29 HB3 0.06 -0.01 0.12 -0.04 1.41 1.54 2l0aA16 GLU 30 H 0.11 -0.00 0.06 -0.55 8.60 8.22 2l0aA16 GLU 30 HA 0.05 0.28 0.84 -0.75 4.29 4.70 2l0aA16 GLU 30 HB2 0.11 -0.06 0.08 -0.04 2.09 2.18 2l0aA16 GLU 30 HB3 0.07 -0.04 0.16 -0.04 1.99 2.14 2l0aA16 GLU 30 HG2 0.08 -0.05 -0.08 -0.04 2.34 2.25 2l0aA16 GLU 30 HG3 0.08 0.04 0.01 -0.04 2.34 2.43 2l0aA16 ASP 31 H 0.05 0.18 0.14 -0.55 8.40 8.22 2l0aA16 ASP 31 HA 0.06 0.17 0.45 -0.75 4.63 4.56 2l0aA16 ASP 31 HB2 0.05 -0.05 0.09 -0.04 2.71 2.76 2l0aA16 ASP 31 HB3 0.04 0.07 0.09 -0.04 2.70 2.86 2l0aA16 ASN 32 H 0.09 -0.05 -0.31 -0.55 8.53 7.72 2l0aA16 ASN 32 HA 0.11 0.12 0.52 -0.75 4.76 4.75 2l0aA16 ASN 32 HB2 0.11 0.00 0.07 -0.04 2.88 3.02 2l0aA16 ASN 32 HB3 0.15 -0.06 0.02 -0.04 2.79 2.86 2l0aA16 ASN 32 HD21 0.26 -0.01 -0.28 -0.04 7.03 6.96 2l0aA16 ASN 32 HD22 0.44 -0.01 -0.07 -0.04 7.74 8.06 2l0aA16 GLU 33 H 0.15 0.22 -0.36 -0.55 8.60 8.07 2l0aA16 GLU 33 HA 0.27 0.25 0.52 -0.75 4.29 4.57 2l0aA16 GLU 33 HB2 0.21 0.01 0.04 -0.04 2.09 2.31 2l0aA16 GLU 33 HB3 0.46 0.07 0.08 -0.04 1.99 2.56 2l0aA16 GLU 33 HG2 0.20 -0.11 0.04 -0.04 2.34 2.42 2l0aA16 GLU 33 HG3 0.32 -0.11 0.10 -0.04 2.34 2.60 2l0aA16 LEU 34 H 0.40 0.48 0.17 -0.55 8.37 8.88 2l0aA16 LEU 34 HA 0.24 0.19 0.65 -0.75 4.35 4.67 2l0aA16 LEU 34 HB2 0.53 -0.02 -0.40 -0.04 1.64 1.71 2l0aA16 LEU 34 HB3 0.70 -0.02 -0.21 -0.04 1.64 2.07 2l0aA16 LEU 34 HG 0.28 -0.07 -0.29 -0.04 1.64 1.52 2l0aA16 LEU 34 HD13 0.31 -0.00 -0.31 -0.04 0.93 0.88 2l0aA16 LEU 34 HD23 0.33 -0.01 -0.33 -0.04 0.89 0.84 2l0aA16 THR 35 H 0.14 0.22 -0.03 -0.55 8.28 8.06 2l0aA16 THR 35 HA -0.11 0.09 0.78 -0.75 4.39 4.39 2l0aA16 THR 35 HB 0.04 0.04 0.12 -0.04 4.32 4.48 2l0aA16 THR 35 HG23 -0.05 -0.00 -0.10 -0.04 1.22 1.02 2l0aA16 PHE 36 H -0.40 0.58 0.28 -0.55 8.34 8.25 2l0aA16 PHE 36 HA 0.01 0.03 0.51 -0.75 4.62 4.42 2l0aA16 PHE 36 HB2 -0.00 0.00 -0.01 -0.04 3.15 3.10 2l0aA16 PHE 36 HB3 0.02 0.03 -0.14 -0.04 3.06 2.93 2l0aA16 PHE 36 HD2 0.01 0.03 -0.41 -0.04 7.28 6.88 2l0aA16 PHE 36 HE2 -0.05 -0.03 -0.17 -0.04 7.38 7.09 2l0aA16 PHE 36 HZ -0.45 -0.08 -0.11 -0.04 7.32 6.63 2l0aA16 LYS 37 H 0.13 0.09 0.10 -0.55 8.42 8.19 2l0aA16 LYS 37 HA -0.03 0.05 0.55 -0.75 4.32 4.15 2l0aA16 LYS 37 HB2 0.04 0.06 0.02 -0.04 1.87 1.94 2l0aA16 LYS 37 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 2l0aA16 LYS 37 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.39 2l0aA16 LYS 37 HG3 0.00 0.05 -0.02 -0.04 1.46 1.46 2l0aA16 LYS 37 HD2 -0.05 0.02 -0.08 -0.04 1.69 1.53 2l0aA16 LYS 37 HD3 -0.06 -0.00 -0.39 -0.04 1.68 1.19 2l0aA16 LYS 37 HE2 -0.07 -0.01 -0.14 -0.04 2.99 2.72 2l0aA16 LYS 37 HE3 -0.03 -0.00 -0.14 -0.04 2.99 2.78 2l0aA16 ALA 38 H 0.01 0.04 0.09 -0.55 8.40 7.99 2l0aA16 ALA 38 HA 0.06 0.24 0.14 -0.75 4.34 4.02 2l0aA16 ALA 38 HB3 0.02 0.00 -0.13 -0.04 1.41 1.26 2l0aA16 GLY 39 H 0.03 0.56 0.21 -0.55 8.43 8.68 2l0aA16 GLY 39 HA2 -0.00 0.06 0.40 -0.51 4.01 3.95 2l0aA16 GLY 39 HA3 0.01 0.08 0.60 -0.51 4.01 4.18 2l0aA16 GLU 40 H 0.06 0.34 -0.37 -0.55 8.60 8.08 2l0aA16 GLU 40 HA 0.01 0.04 0.37 -0.75 4.29 3.96 2l0aA16 GLU 40 HB2 0.10 0.07 0.02 -0.04 2.09 2.23 2l0aA16 GLU 40 HB3 0.03 -0.03 0.02 -0.04 1.99 1.96 2l0aA16 GLU 40 HG2 0.08 0.20 -0.14 -0.04 2.34 2.44 2l0aA16 GLU 40 HG3 0.11 -0.21 0.06 -0.04 2.34 2.26 2l0aA16 ILE 41 H -0.02 0.12 0.16 -0.55 8.25 7.97 2l0aA16 ILE 41 HA -0.05 0.15 0.80 -0.75 4.18 4.33 2l0aA16 ILE 41 HB -0.02 -0.03 0.17 -0.04 1.89 1.98 2l0aA16 ILE 41 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.48 2l0aA16 ILE 41 HG13 -0.01 0.00 0.01 -0.04 1.21 1.17 2l0aA16 ILE 41 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.66 2l0aA16 ILE 41 HD13 -0.01 0.02 -0.13 -0.04 0.88 0.72 2l0aA16 ILE 42 H -0.13 0.66 0.29 -0.55 8.25 8.52 2l0aA16 ILE 42 HA -0.15 0.15 0.72 -0.75 4.18 4.14 2l0aA16 ILE 42 HB -0.25 0.04 0.08 -0.04 1.89 1.73 2l0aA16 ILE 42 HG12 -2.01 -0.02 -0.17 -0.04 1.49 -0.75 2l0aA16 ILE 42 HG13 -0.87 -0.00 -0.22 -0.04 1.21 0.07 2l0aA16 ILE 42 HG23 -0.12 -0.01 -0.33 -0.04 0.93 0.42 2l0aA16 ILE 42 HD13 -0.54 -0.03 -0.20 -0.04 0.88 0.06 2l0aA16 THR 43 H -0.01 0.47 0.27 -0.55 8.28 8.46 2l0aA16 THR 43 HA 0.01 0.11 0.71 -0.75 4.39 4.46 2l0aA16 THR 43 HB 0.02 -0.00 0.24 -0.04 4.32 4.54 2l0aA16 THR 43 HG23 0.01 0.01 -0.26 -0.04 1.22 0.94 2l0aA16 VAL 44 H 0.01 0.48 0.30 -0.55 8.24 8.47 2l0aA16 VAL 44 HA 0.09 0.02 0.60 -0.75 4.13 4.09 2l0aA16 VAL 44 HB 0.10 -0.04 -0.11 -0.04 2.12 2.04 2l0aA16 VAL 44 HG13 -0.24 0.03 -0.06 -0.04 0.97 0.67 2l0aA16 VAL 44 HG23 -0.32 -0.03 -0.30 -0.04 0.95 0.26 2l0aA16 LEU 45 H 0.03 0.50 0.45 -0.55 8.37 8.80 2l0aA16 LEU 45 HA 0.00 0.10 0.56 -0.75 4.35 4.26 2l0aA16 LEU 45 HB2 0.03 0.03 0.06 -0.04 1.64 1.71 2l0aA16 LEU 45 HB3 0.03 -0.03 0.03 -0.04 1.64 1.63 2l0aA16 LEU 45 HG 0.05 0.06 -0.02 -0.04 1.64 1.69 2l0aA16 LEU 45 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2l0aA16 LEU 45 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.73 2l0aA16 ASP 46 H -0.04 0.39 0.13 -0.55 8.40 8.34 2l0aA16 ASP 46 HA -0.05 0.14 0.74 -0.75 4.63 4.70 2l0aA16 ASP 46 HB2 -0.01 0.10 -0.17 -0.04 2.71 2.59 2l0aA16 ASP 46 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.71 2l0aA16 ASP 47 H -0.16 0.26 -0.02 -0.55 8.40 7.93 2l0aA16 ASP 47 HA -0.12 0.21 0.84 -0.75 4.63 4.81 2l0aA16 ASP 47 HB2 -1.13 0.07 -0.01 -0.04 2.71 1.60 2l0aA16 ASP 47 HB3 -0.99 -0.05 -0.06 -0.04 2.70 1.56 2l0aA16 SER 48 H 0.01 0.22 0.09 -0.55 8.46 8.23 2l0aA16 SER 48 HA -0.00 0.14 0.58 -0.75 4.49 4.45 2l0aA16 SER 48 HB2 0.02 0.00 0.07 -0.04 3.95 4.01 2l0aA16 SER 48 HB3 0.01 0.02 0.12 -0.04 3.93 4.05 2l0aA16 ASP 49 H 0.15 0.17 -0.14 -0.55 8.40 8.04 2l0aA16 ASP 49 HA 0.14 0.22 0.45 -0.75 4.63 4.68 2l0aA16 ASP 49 HB2 0.14 0.03 0.07 -0.04 2.71 2.91 2l0aA16 ASP 49 HB3 0.11 0.18 -0.06 -0.04 2.70 2.89 2l0aA16 PRO 50 HA 0.41 0.09 0.29 -0.51 4.44 4.72 2l0aA16 PRO 50 HB2 -0.03 0.08 0.12 -0.04 2.28 2.41 2l0aA16 PRO 50 HB3 0.17 0.03 0.08 -0.04 2.02 2.26 2l0aA16 PRO 50 HG2 0.05 0.05 -0.04 -0.04 2.03 2.04 2l0aA16 PRO 50 HG3 0.08 0.06 0.04 -0.04 2.03 2.17 2l0aA16 PRO 50 HD2 0.12 0.10 0.17 -0.04 3.68 4.02 2l0aA16 PRO 50 HD3 0.15 0.17 0.11 -0.04 3.65 4.04 2l0aA16 ASN 51 H 0.14 -0.06 -0.94 -0.55 8.53 7.12 2l0aA16 ASN 51 HA -0.26 0.34 0.91 -0.75 4.76 4.99 2l0aA16 ASN 51 HB2 0.20 -0.05 -0.03 -0.04 2.88 2.95 2l0aA16 ASN 51 HB3 -0.13 0.01 0.04 -0.04 2.79 2.67 2l0aA16 ASN 51 HD21 0.03 0.02 -0.06 -0.04 7.03 6.97 2l0aA16 ASN 51 HD22 0.10 -0.02 -0.05 -0.04 7.74 7.73 2l0aA16 TRP 52 H 0.28 0.22 -0.05 -0.55 7.97 7.86 2l0aA16 TRP 52 HA -0.08 0.09 0.77 -0.75 4.62 4.64 2l0aA16 TRP 52 HB2 0.02 -0.05 0.10 -0.04 3.23 3.26 2l0aA16 TRP 52 HB3 -0.01 0.01 -0.01 -0.04 3.23 3.18 2l0aA16 TRP 52 HD1 -0.01 -0.08 -0.22 -0.04 7.22 6.87 2l0aA16 TRP 52 HE1 -0.02 0.00 -0.07 -0.04 10.20 10.07 2l0aA16 TRP 52 HE3 -0.02 -0.02 -0.02 -0.04 7.59 7.49 2l0aA16 TRP 52 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.37 2l0aA16 TRP 52 HZ3 0.01 -0.03 -0.03 -0.04 7.13 7.04 2l0aA16 TRP 52 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.12 2l0aA16 TRP 53 H -0.16 0.16 -0.07 -0.55 7.97 7.36 2l0aA16 TRP 53 HA -0.14 0.20 1.00 -0.75 4.62 4.93 2l0aA16 TRP 53 HB2 -0.98 -0.01 0.02 -0.04 3.23 2.22 2l0aA16 TRP 53 HB3 -0.37 0.01 -0.13 -0.04 3.23 2.69 2l0aA16 TRP 53 HD1 -0.08 0.03 -0.66 -0.04 7.22 6.48 2l0aA16 TRP 53 HE1 -0.02 -0.06 -0.37 -0.04 10.20 9.71 2l0aA16 TRP 53 HE3 0.24 -0.04 -0.17 -0.04 7.59 7.59 2l0aA16 TRP 53 HZ2 0.00 0.01 -0.09 -0.04 7.44 7.32 2l0aA16 TRP 53 HZ3 0.08 -0.05 -0.21 -0.04 7.13 6.91 2l0aA16 TRP 53 HH2 0.03 -0.02 -0.11 -0.04 7.19 7.05 2l0aA16 LYS 54 H -0.01 0.67 0.31 -0.55 8.42 8.84 2l0aA16 LYS 54 HA 0.10 0.30 1.07 -0.75 4.32 5.03 2l0aA16 LYS 54 HB2 0.06 -0.03 0.04 -0.04 1.87 1.91 2l0aA16 LYS 54 HB3 0.03 -0.05 0.29 -0.04 1.79 2.03 2l0aA16 LYS 54 HG2 0.08 -0.02 -0.17 -0.04 1.46 1.31 2l0aA16 LYS 54 HG3 0.10 0.09 -0.01 -0.04 1.46 1.60 2l0aA16 LYS 54 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 2l0aA16 LYS 54 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 2l0aA16 LYS 54 HE2 0.05 0.00 -0.07 -0.04 2.99 2.93 2l0aA16 LYS 54 HE3 0.06 0.03 -0.07 -0.04 2.99 2.97 2l0aA16 GLY 55 H 0.35 0.49 0.26 -0.55 8.43 8.98 2l0aA16 GLY 55 HA2 0.16 0.13 1.02 -0.51 4.01 4.81 2l0aA16 GLY 55 HA3 0.36 -0.03 0.10 -0.51 4.01 3.94 2l0aA16 GLU 56 H 0.08 0.58 0.28 -0.55 8.60 9.00 2l0aA16 GLU 56 HA 0.09 0.16 1.03 -0.75 4.29 4.83 2l0aA16 GLU 56 HB2 0.06 -0.01 -0.03 -0.04 2.09 2.07 2l0aA16 GLU 56 HB3 0.05 -0.00 0.15 -0.04 1.99 2.15 2l0aA16 GLU 56 HG2 0.05 0.02 -0.27 -0.04 2.34 2.09 2l0aA16 GLU 56 HG3 0.05 0.01 -0.01 -0.04 2.34 2.35 2l0aA16 THR 57 H 0.08 0.68 0.34 -0.55 8.28 8.83 2l0aA16 THR 57 HA 0.06 0.20 0.82 -0.75 4.39 4.71 2l0aA16 THR 57 HB 0.09 -0.07 0.21 -0.04 4.32 4.51 2l0aA16 THR 57 HG23 0.04 0.03 -0.19 -0.04 1.22 1.06 2l0aA16 HIS 58 H 0.15 0.18 0.18 -0.55 8.41 8.37 2l0aA16 HIS 58 HA 0.03 0.14 0.49 -0.75 4.63 4.54 2l0aA16 HIS 58 HB2 0.02 0.01 0.14 -0.04 3.26 3.39 2l0aA16 HIS 58 HB3 0.02 -0.02 0.08 -0.04 3.20 3.24 2l0aA16 HIS 58 HD2 0.02 0.01 0.04 -0.04 6.97 6.99 2l0aA16 HIS 58 HE1 0.01 -0.00 0.02 -0.04 7.75 7.74 2l0aA16 GLN 59 H 0.09 -0.08 -0.35 -0.55 8.47 7.58 2l0aA16 GLN 59 HA 0.00 0.14 0.67 -0.75 4.36 4.42 2l0aA16 GLN 59 HB2 0.08 -0.07 0.09 -0.04 2.15 2.21 2l0aA16 GLN 59 HB3 0.09 0.08 0.13 -0.04 2.02 2.28 2l0aA16 GLN 59 HG2 0.05 0.00 -0.00 -0.04 2.40 2.41 2l0aA16 GLN 59 HG3 0.04 0.00 -0.10 -0.04 2.39 2.29 2l0aA16 GLN 59 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 2l0aA16 GLN 59 HE22 0.03 0.00 0.00 -0.04 7.69 7.69 2l0aA16 GLY 60 H 0.07 0.04 0.01 -0.55 8.43 8.01 2l0aA16 GLY 60 HA2 0.02 0.12 0.38 -0.51 4.01 4.02 2l0aA16 GLY 60 HA3 0.06 0.06 0.38 -0.51 4.01 3.99 2l0aA16 ILE 61 H 0.07 0.24 0.21 -0.55 8.25 8.22 2l0aA16 ILE 61 HA 0.13 0.19 1.05 -0.75 4.18 4.80 2l0aA16 ILE 61 HB 0.06 -0.02 0.13 -0.04 1.89 2.02 2l0aA16 ILE 61 HG12 0.07 -0.01 0.07 -0.04 1.49 1.58 2l0aA16 ILE 61 HG13 0.05 -0.07 -0.22 -0.04 1.21 0.92 2l0aA16 ILE 61 HG23 0.09 0.08 -0.01 -0.04 0.93 1.04 2l0aA16 ILE 61 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 2l0aA16 GLY 62 H 0.21 0.39 0.24 -0.55 8.43 8.72 2l0aA16 GLY 62 HA2 0.16 0.09 0.37 -0.51 4.01 4.11 2l0aA16 GLY 62 HA3 0.21 0.17 0.05 -0.51 4.01 3.93 2l0aA16 LEU 63 H 0.25 0.69 0.38 -0.55 8.37 9.14 2l0aA16 LEU 63 HA 0.16 0.34 1.05 -0.75 4.35 5.14 2l0aA16 LEU 63 HB2 0.28 0.02 0.03 -0.04 1.64 1.93 2l0aA16 LEU 63 HB3 0.29 -0.08 0.06 -0.04 1.64 1.87 2l0aA16 LEU 63 HG 0.18 0.03 -0.09 -0.04 1.64 1.71 2l0aA16 LEU 63 HD13 0.28 -0.02 -0.04 -0.04 0.93 1.11 2l0aA16 LEU 63 HD23 0.16 0.01 -0.19 -0.04 0.89 0.82 2l0aA16 PHE 64 H -0.31 0.40 0.15 -0.55 8.34 8.02 2l0aA16 PHE 64 HA -0.08 0.10 0.52 -0.75 4.62 4.41 2l0aA16 PHE 64 HB2 -0.30 -0.11 0.12 -0.04 3.15 2.82 2l0aA16 PHE 64 HB3 0.30 0.13 0.04 -0.04 3.06 3.49 2l0aA16 PHE 64 HD2 0.03 -0.08 -0.18 -0.04 7.28 7.00 2l0aA16 PHE 64 HE2 0.14 -0.02 -0.16 -0.04 7.38 7.30 2l0aA16 PHE 64 HZ 0.32 0.01 -0.25 -0.04 7.32 7.36 2l0aA16 PRO 65 HA -0.80 0.25 0.45 -0.51 4.44 3.83 2l0aA16 PRO 65 HB2 -0.97 0.07 0.02 -0.04 2.28 1.35 2l0aA16 PRO 65 HB3 -2.50 0.03 0.17 -0.04 2.02 -0.32 2l0aA16 PRO 65 HG2 -0.44 -0.00 0.07 -0.04 2.03 1.61 2l0aA16 PRO 65 HG3 -0.67 0.05 0.04 -0.04 2.03 1.41 2l0aA16 PRO 65 HD2 -0.16 0.11 0.05 -0.04 3.68 3.63 2l0aA16 PRO 65 HD3 -0.20 0.10 0.01 -0.04 3.65 3.52 2l0aA16 SER 66 H -0.49 0.02 -0.26 -0.55 8.46 7.19 2l0aA16 SER 66 HA -0.34 0.11 0.40 -0.75 4.49 3.90 2l0aA16 SER 66 HB2 -0.49 -0.07 -0.07 -0.04 3.95 3.28 2l0aA16 SER 66 HB3 -0.15 0.05 -0.02 -0.04 3.93 3.77 2l0aA16 ASN 67 H -0.65 0.27 -0.46 -0.55 8.53 7.15 2l0aA16 ASN 67 HA -0.35 -0.07 0.32 -0.75 4.76 3.90 2l0aA16 ASN 67 HB2 -0.49 0.18 -0.16 -0.04 2.88 2.37 2l0aA16 ASN 67 HB3 -0.64 -0.04 0.11 -0.04 2.79 2.18 2l0aA16 ASN 67 HD21 -0.59 0.48 -0.12 -0.04 7.03 6.76 2l0aA16 ASN 67 HD22 -0.76 -0.29 -0.59 -0.04 7.74 6.06 2l0aA16 PHE 68 H -1.20 0.07 -0.08 -0.55 8.34 6.58 2l0aA16 PHE 68 HA 0.09 0.28 0.72 -0.75 4.62 4.97 2l0aA16 PHE 68 HB2 0.20 -0.13 0.12 -0.04 3.15 3.30 2l0aA16 PHE 68 HB3 0.25 0.07 -0.02 -0.04 3.06 3.33 2l0aA16 PHE 68 HD2 0.06 0.04 -0.18 -0.04 7.28 7.16 2l0aA16 PHE 68 HE2 -0.39 0.03 -0.09 -0.04 7.38 6.88 2l0aA16 PHE 68 HZ -0.93 -0.00 -0.06 -0.04 7.32 6.29 2l0aA16 VAL 69 H -0.08 0.16 -0.49 -0.55 8.24 7.28 2l0aA16 VAL 69 HA 0.05 0.17 0.95 -0.75 4.13 4.55 2l0aA16 VAL 69 HB 0.08 0.02 -0.29 -0.04 2.12 1.88 2l0aA16 VAL 69 HG13 -0.06 -0.04 -0.27 -0.04 0.97 0.56 2l0aA16 VAL 69 HG23 0.16 -0.02 -0.21 -0.04 0.95 0.84 2l0aA16 THR 70 H 0.04 0.61 0.23 -0.55 8.28 8.61 2l0aA16 THR 70 HA 0.06 0.12 0.56 -0.75 4.39 4.38 2l0aA16 THR 70 HB -0.01 0.13 -0.19 -0.04 4.32 4.21 2l0aA16 THR 70 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.00 2l0aA16 ALA 71 H 0.11 0.22 0.10 -0.55 8.40 8.27 2l0aA16 ALA 71 HA 0.07 0.07 0.93 -0.75 4.34 4.66 2l0aA16 ALA 71 HB3 0.09 0.02 0.13 -0.04 1.41 1.61 2l0aA16 ASP 72 H 0.03 0.16 0.07 -0.55 8.40 8.11 2l0aA16 ASP 72 HA 0.02 0.14 0.23 -0.75 4.63 4.26 2l0aA16 ASP 72 HB2 0.00 0.03 0.05 -0.04 2.71 2.75 2l0aA16 ASP 72 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68