============================================================================= 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 -26.242 -4.608 -27.823 -99.200 -91.000 HIS 4 0.900 -28.611 -3.083 -19.408 -99.200 -91.000 HIS 5 0.900 -30.276 -7.484 -24.457 -99.200 -91.000 HIS 6 0.900 -35.959 -6.968 -18.846 -99.200 -91.000 HIS 7 0.900 -28.153 -9.082 -17.248 -99.200 -91.000 HIS 8 0.900 -33.757 -14.989 -17.816 -99.200 -91.000 HIS 10 0.900 -27.448 -13.375 -12.418 -99.200 -91.000 HIS 13 0.900 -16.925 -15.230 -5.327 -99.200 -91.000 HIS 15 0.900 -12.745 -12.317 -10.043 -99.200 -91.000 TYR 24 0.840 8.153 -0.107 9.817 -99.200 -91.000 PHE 26 1.000 6.355 5.658 0.782 -99.200 -91.000 PHE 36 1.000 -0.608 3.011 2.808 -99.200 -91.000 TRP 52 1.040 7.385 -3.219 -8.472 -99.200 -91.000 TRP6 52 1.020 7.390 -0.861 -8.372 -99.200 -91.000 TRP 53 1.040 2.242 -7.551 -2.979 -99.200 -91.000 TRP6 53 1.020 1.637 -8.366 -0.850 -99.200 -91.000 HIS 58 0.900 -12.921 5.615 1.340 -99.200 -91.000 PHE 64 1.000 0.654 -1.926 -0.955 -99.200 -91.000 PHE 68 1.000 4.591 1.082 3.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2l0aA14 MET 1 HA -0.00 -0.10 0.21 -0.75 4.52 3.87 2l0aA14 MET 1 HB2 0.02 -0.00 -0.02 -0.04 2.15 2.10 2l0aA14 MET 1 HB3 0.01 0.03 0.01 -0.04 2.03 2.03 2l0aA14 MET 1 HG2 0.01 -0.01 0.03 -0.04 2.63 2.62 2l0aA14 MET 1 HG3 0.01 0.01 0.02 -0.04 2.56 2.55 2l0aA14 MET 1 HE3 -0.01 -0.00 0.04 -0.04 2.10 2.09 2l0aA14 GLY 2 H -0.02 0.06 0.09 -0.55 8.43 8.01 2l0aA14 GLY 2 HA2 -0.11 0.07 0.52 -0.51 4.01 3.99 2l0aA14 GLY 2 HA3 -0.09 -0.00 0.31 -0.51 4.01 3.71 2l0aA14 HIS 3 H -0.42 0.12 0.11 -0.55 8.41 7.68 2l0aA14 HIS 3 HA 0.09 0.17 0.46 -0.75 4.63 4.59 2l0aA14 HIS 3 HB2 0.15 -0.00 0.13 -0.04 3.26 3.50 2l0aA14 HIS 3 HB3 0.07 0.05 0.10 -0.04 3.20 3.37 2l0aA14 HIS 3 HD2 0.04 0.05 0.07 -0.04 6.97 7.09 2l0aA14 HIS 3 HE1 0.05 -0.01 0.01 -0.04 7.75 7.75 2l0aA14 HIS 4 H 0.12 0.56 -0.08 -0.55 8.41 8.47 2l0aA14 HIS 4 HA -0.15 0.04 0.55 -0.75 4.63 4.31 2l0aA14 HIS 4 HB2 -0.08 -0.04 0.00 -0.04 3.26 3.10 2l0aA14 HIS 4 HB3 -0.04 0.02 0.09 -0.04 3.20 3.23 2l0aA14 HIS 4 HD2 -0.07 -0.04 -0.21 -0.04 6.97 6.61 2l0aA14 HIS 4 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65 2l0aA14 HIS 5 H -0.80 0.20 0.19 -0.55 8.41 7.45 2l0aA14 HIS 5 HA -0.13 0.14 0.70 -0.75 4.63 4.58 2l0aA14 HIS 5 HB2 0.03 -0.10 0.13 -0.04 3.26 3.28 2l0aA14 HIS 5 HB3 0.01 0.08 -0.18 -0.04 3.20 3.06 2l0aA14 HIS 5 HD2 0.03 0.31 -0.15 -0.04 6.97 7.11 2l0aA14 HIS 5 HE1 0.10 -0.03 0.03 -0.04 7.75 7.81 2l0aA14 HIS 6 H 0.18 0.11 0.13 -0.55 8.41 8.28 2l0aA14 HIS 6 HA -0.12 0.07 0.49 -0.75 4.63 4.32 2l0aA14 HIS 6 HB2 -0.02 -0.01 0.12 -0.04 3.26 3.31 2l0aA14 HIS 6 HB3 -0.16 0.02 -0.01 -0.04 3.20 3.00 2l0aA14 HIS 6 HD2 -0.10 0.02 0.00 -0.04 6.97 6.85 2l0aA14 HIS 6 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 2l0aA14 HIS 7 H -0.37 0.22 0.18 -0.55 8.41 7.89 2l0aA14 HIS 7 HA 0.02 0.08 0.88 -0.75 4.63 4.85 2l0aA14 HIS 7 HB2 0.01 -0.01 0.03 -0.04 3.26 3.26 2l0aA14 HIS 7 HB3 -0.09 0.07 -0.14 -0.04 3.20 2.99 2l0aA14 HIS 7 HD2 -0.31 0.28 0.12 -0.04 6.97 7.02 2l0aA14 HIS 7 HE1 -0.03 -0.03 0.01 -0.04 7.75 7.65 2l0aA14 HIS 8 H 0.16 0.12 0.14 -0.55 8.41 8.29 2l0aA14 HIS 8 HA 0.07 0.15 0.57 -0.75 4.63 4.67 2l0aA14 HIS 8 HB2 0.07 -0.03 0.10 -0.04 3.26 3.37 2l0aA14 HIS 8 HB3 0.07 0.03 0.05 -0.04 3.20 3.30 2l0aA14 HIS 8 HD2 0.06 0.01 0.01 -0.04 6.97 7.01 2l0aA14 HIS 8 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.68 2l0aA14 SER 9 H 0.24 -0.03 0.00 -0.55 8.46 8.12 2l0aA14 SER 9 HA 0.11 0.08 0.51 -0.75 4.49 4.43 2l0aA14 SER 9 HB2 0.13 -0.01 0.09 -0.04 3.95 4.12 2l0aA14 SER 9 HB3 0.08 0.02 -0.01 -0.04 3.93 3.98 2l0aA14 HIS 10 H -0.07 0.22 0.19 -0.55 8.41 8.20 2l0aA14 HIS 10 HA 0.08 0.00 0.43 -0.75 4.63 4.38 2l0aA14 HIS 10 HB2 0.10 -0.01 0.04 -0.04 3.26 3.36 2l0aA14 HIS 10 HB3 0.20 0.21 -0.16 -0.04 3.20 3.41 2l0aA14 HIS 10 HD2 0.05 0.13 -0.26 -0.04 6.97 6.84 2l0aA14 HIS 10 HE1 0.04 -0.03 0.02 -0.04 7.75 7.74 2l0aA14 MET 11 H 0.12 0.13 0.14 -0.55 8.47 8.31 2l0aA14 MET 11 HA -0.01 0.07 0.58 -0.75 4.52 4.41 2l0aA14 MET 11 HB2 0.06 0.03 0.15 -0.04 2.15 2.36 2l0aA14 MET 11 HB3 0.04 0.04 0.13 -0.04 2.03 2.20 2l0aA14 MET 11 HG2 0.03 0.01 0.03 -0.04 2.63 2.66 2l0aA14 MET 11 HG3 0.05 -0.04 0.07 -0.04 2.56 2.60 2l0aA14 MET 11 HE3 0.06 -0.00 0.01 -0.04 2.10 2.13 2l0aA14 ASN 12 H 0.00 0.15 0.18 -0.55 8.53 8.31 2l0aA14 ASN 12 HA 0.09 0.21 0.76 -0.75 4.76 5.07 2l0aA14 ASN 12 HB2 0.04 0.00 0.21 -0.04 2.88 3.09 2l0aA14 ASN 12 HB3 -0.01 0.06 0.07 -0.04 2.79 2.86 2l0aA14 ASN 12 HD21 -0.07 0.08 0.10 -0.04 7.03 7.09 2l0aA14 ASN 12 HD22 -0.03 -0.01 0.05 -0.04 7.74 7.71 2l0aA14 HIS 13 H 0.07 0.15 -0.40 -0.55 8.41 7.69 2l0aA14 HIS 13 HA -0.02 0.12 0.71 -0.75 4.63 4.68 2l0aA14 HIS 13 HB2 -0.04 0.09 -0.20 -0.04 3.26 3.08 2l0aA14 HIS 13 HB3 -0.07 -0.07 -0.06 -0.04 3.20 2.95 2l0aA14 HIS 13 HD2 -0.22 -0.08 -0.23 -0.04 6.97 6.40 2l0aA14 HIS 13 HE1 -0.04 -0.04 0.06 -0.04 7.75 7.69 2l0aA14 GLN 14 H -0.43 0.16 0.11 -0.55 8.47 7.77 2l0aA14 GLN 14 HA -0.15 0.14 0.78 -0.75 4.36 4.38 2l0aA14 GLN 14 HB2 -0.18 -0.00 0.00 -0.04 2.15 1.94 2l0aA14 GLN 14 HB3 -0.09 0.05 -0.02 -0.04 2.02 1.92 2l0aA14 GLN 14 HG2 -0.07 -0.05 -0.10 -0.04 2.40 2.13 2l0aA14 GLN 14 HG3 -0.05 0.03 -0.04 -0.04 2.39 2.29 2l0aA14 GLN 14 HE21 0.02 0.02 -0.07 -0.04 6.97 6.89 2l0aA14 GLN 14 HE22 0.01 0.01 -0.15 -0.04 7.69 7.51 2l0aA14 HIS 15 H 0.03 0.14 0.09 -0.55 8.41 8.13 2l0aA14 HIS 15 HA -0.06 0.06 0.53 -0.75 4.63 4.40 2l0aA14 HIS 15 HB2 -0.04 -0.03 0.18 -0.04 3.26 3.33 2l0aA14 HIS 15 HB3 -0.03 0.07 0.02 -0.04 3.20 3.22 2l0aA14 HIS 15 HD2 -0.02 -0.01 0.06 -0.04 6.97 6.95 2l0aA14 HIS 15 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.72 2l0aA14 GLU 16 H -0.04 0.20 0.27 -0.55 8.60 8.48 2l0aA14 GLU 16 HA -0.02 0.03 0.53 -0.75 4.29 4.08 2l0aA14 GLU 16 HB2 0.00 0.04 0.05 -0.04 2.09 2.14 2l0aA14 GLU 16 HB3 -0.02 0.02 0.09 -0.04 1.99 2.04 2l0aA14 GLU 16 HG2 0.09 -0.04 0.17 -0.04 2.34 2.52 2l0aA14 GLU 16 HG3 0.03 0.01 -0.06 -0.04 2.34 2.28 2l0aA14 ALA 17 H -0.01 0.10 0.15 -0.55 8.40 8.09 2l0aA14 ALA 17 HA -0.03 0.19 0.83 -0.75 4.34 4.58 2l0aA14 ALA 17 HB3 -0.03 0.06 -0.02 -0.04 1.41 1.38 2l0aA14 ARG 18 H -0.08 0.21 0.15 -0.55 8.46 8.19 2l0aA14 ARG 18 HA -0.03 0.14 0.71 -0.75 4.34 4.41 2l0aA14 ARG 18 HB2 -0.04 0.04 0.04 -0.04 1.90 1.89 2l0aA14 ARG 18 HB3 -0.08 0.01 0.04 -0.04 1.80 1.73 2l0aA14 ARG 18 HG2 -0.20 0.03 0.11 -0.04 1.67 1.57 2l0aA14 ARG 18 HG3 -0.12 -0.03 -0.21 -0.04 1.67 1.27 2l0aA14 ARG 18 HD2 -0.57 -0.02 -0.07 -0.04 3.22 2.52 2l0aA14 ARG 18 HD3 -0.14 0.02 -0.06 -0.04 3.22 3.01 2l0aA14 LYS 19 H -0.01 0.18 0.17 -0.55 8.42 8.21 2l0aA14 LYS 19 HA 0.00 0.17 1.00 -0.75 4.32 4.74 2l0aA14 LYS 19 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 2l0aA14 LYS 19 HB3 -0.02 0.01 -0.15 -0.04 1.79 1.59 2l0aA14 LYS 19 HG2 -0.02 -0.02 -0.19 -0.04 1.46 1.19 2l0aA14 LYS 19 HG3 -0.01 0.04 -0.16 -0.04 1.46 1.28 2l0aA14 LYS 19 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.59 2l0aA14 LYS 19 HD3 -0.02 0.01 -0.10 -0.04 1.68 1.53 2l0aA14 LYS 19 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.85 2l0aA14 LYS 19 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.92 2l0aA14 VAL 20 H 0.02 0.73 0.27 -0.55 8.24 8.71 2l0aA14 VAL 20 HA 0.07 0.19 1.03 -0.75 4.13 4.66 2l0aA14 VAL 20 HB 0.17 0.02 -0.16 -0.04 2.12 2.10 2l0aA14 VAL 20 HG13 0.34 -0.01 -0.36 -0.04 0.97 0.90 2l0aA14 VAL 20 HG23 0.19 0.00 -0.05 -0.04 0.95 1.05 2l0aA14 ARG 21 H 0.03 0.61 0.38 -0.55 8.46 8.93 2l0aA14 ARG 21 HA -0.03 0.32 0.91 -0.75 4.34 4.79 2l0aA14 ARG 21 HB2 -0.00 -0.01 0.00 -0.04 1.90 1.84 2l0aA14 ARG 21 HB3 0.01 -0.06 0.12 -0.04 1.80 1.83 2l0aA14 ARG 21 HG2 -0.00 -0.04 -0.41 -0.04 1.67 1.18 2l0aA14 ARG 21 HG3 -0.00 0.13 -0.19 -0.04 1.67 1.57 2l0aA14 ARG 21 HD2 -0.00 -0.07 -0.06 -0.04 3.22 3.05 2l0aA14 ARG 21 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2l0aA14 ALA 22 H 0.00 0.57 0.21 -0.55 8.40 8.64 2l0aA14 ALA 22 HA 0.19 0.06 0.65 -0.75 4.34 4.49 2l0aA14 ALA 22 HB3 0.34 0.03 0.08 -0.04 1.41 1.83 2l0aA14 ILE 23 H 0.06 0.57 0.45 -0.55 8.25 8.78 2l0aA14 ILE 23 HA -0.10 0.07 0.66 -0.75 4.18 4.05 2l0aA14 ILE 23 HB -0.42 -0.03 0.07 -0.04 1.89 1.46 2l0aA14 ILE 23 HG12 -0.13 0.23 -0.10 -0.04 1.49 1.46 2l0aA14 ILE 23 HG13 -0.99 -0.02 -0.13 -0.04 1.21 0.03 2l0aA14 ILE 23 HG23 -0.10 0.00 -0.06 -0.04 0.93 0.74 2l0aA14 ILE 23 HD13 -0.24 -0.00 -0.08 -0.04 0.88 0.51 2l0aA14 TYR 24 H 0.07 0.30 0.10 -0.55 8.29 8.21 2l0aA14 TYR 24 HA -0.04 0.14 0.86 -0.75 4.56 4.77 2l0aA14 TYR 24 HB2 -0.12 -0.02 0.05 -0.04 3.06 2.93 2l0aA14 TYR 24 HB3 -0.13 0.05 0.10 -0.04 2.98 2.96 2l0aA14 TYR 24 HD2 0.04 0.00 0.04 -0.04 7.15 7.19 2l0aA14 TYR 24 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 2l0aA14 ASP 25 H 0.02 0.11 0.13 -0.55 8.40 8.11 2l0aA14 ASP 25 HA -0.12 0.13 0.50 -0.75 4.63 4.39 2l0aA14 ASP 25 HB2 -0.07 0.07 0.13 -0.04 2.71 2.80 2l0aA14 ASP 25 HB3 -0.02 -0.14 0.15 -0.04 2.70 2.65 2l0aA14 PHE 26 H -0.24 0.55 0.25 -0.55 8.34 8.35 2l0aA14 PHE 26 HA -0.27 0.02 0.48 -0.75 4.62 4.09 2l0aA14 PHE 26 HB2 -0.86 0.16 -0.21 -0.04 3.15 2.20 2l0aA14 PHE 26 HB3 -0.69 -0.01 -0.09 -0.04 3.06 2.23 2l0aA14 PHE 26 HD2 -0.11 0.09 -0.09 -0.04 7.28 7.14 2l0aA14 PHE 26 HE2 0.03 -0.08 -0.06 -0.04 7.38 7.23 2l0aA14 PHE 26 HZ 0.03 -0.12 0.03 -0.04 7.32 7.22 2l0aA14 GLU 27 H -0.79 0.17 0.11 -0.55 8.60 7.54 2l0aA14 GLU 27 HA -0.30 0.10 0.95 -0.75 4.29 4.29 2l0aA14 GLU 27 HB2 -0.22 0.09 -0.02 -0.04 2.09 1.90 2l0aA14 GLU 27 HB3 -0.22 0.00 0.01 -0.04 1.99 1.74 2l0aA14 GLU 27 HG2 -0.32 -0.05 0.05 -0.04 2.34 1.98 2l0aA14 GLU 27 HG3 -0.41 0.01 -0.01 -0.04 2.34 1.89 2l0aA14 ALA 28 H -0.15 0.10 -0.07 -0.55 8.40 7.73 2l0aA14 ALA 28 HA 0.11 -0.08 0.14 -0.75 4.34 3.76 2l0aA14 ALA 28 HB3 0.08 0.02 -0.28 -0.04 1.41 1.18 2l0aA14 ALA 29 H 0.12 0.01 0.20 -0.55 8.40 8.18 2l0aA14 ALA 29 HA -0.03 0.17 0.70 -0.75 4.34 4.43 2l0aA14 ALA 29 HB3 0.07 -0.01 0.10 -0.04 1.41 1.52 2l0aA14 GLU 30 H 0.16 -0.03 0.09 -0.55 8.60 8.27 2l0aA14 GLU 30 HA 0.08 0.21 0.69 -0.75 4.29 4.51 2l0aA14 GLU 30 HB2 0.18 -0.02 0.02 -0.04 2.09 2.22 2l0aA14 GLU 30 HB3 0.13 -0.06 0.10 -0.04 1.99 2.13 2l0aA14 GLU 30 HG2 0.14 -0.04 0.00 -0.04 2.34 2.40 2l0aA14 GLU 30 HG3 0.16 0.04 0.01 -0.04 2.34 2.51 2l0aA14 ASP 31 H 0.07 0.15 0.14 -0.55 8.40 8.22 2l0aA14 ASP 31 HA 0.06 0.15 0.34 -0.75 4.63 4.43 2l0aA14 ASP 31 HB2 0.04 0.03 0.14 -0.04 2.71 2.88 2l0aA14 ASP 31 HB3 0.05 -0.05 0.12 -0.04 2.70 2.78 2l0aA14 ASN 32 H 0.12 -0.01 -0.25 -0.55 8.53 7.84 2l0aA14 ASN 32 HA 0.11 0.24 0.58 -0.75 4.76 4.94 2l0aA14 ASN 32 HB2 0.12 -0.02 0.19 -0.04 2.88 3.13 2l0aA14 ASN 32 HB3 0.07 0.02 0.04 -0.04 2.79 2.88 2l0aA14 ASN 32 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 2l0aA14 ASN 32 HD22 0.15 0.01 -0.03 -0.04 7.74 7.82 2l0aA14 GLU 33 H 0.16 0.36 -0.56 -0.55 8.60 8.01 2l0aA14 GLU 33 HA 0.26 0.46 0.96 -0.75 4.29 5.22 2l0aA14 GLU 33 HB2 0.23 0.02 0.01 -0.04 2.09 2.31 2l0aA14 GLU 33 HB3 0.39 0.02 0.08 -0.04 1.99 2.44 2l0aA14 GLU 33 HG2 0.23 0.11 -0.10 -0.04 2.34 2.54 2l0aA14 GLU 33 HG3 0.23 -0.13 -0.12 -0.04 2.34 2.28 2l0aA14 LEU 34 H 0.35 0.28 0.11 -0.55 8.37 8.56 2l0aA14 LEU 34 HA 0.23 0.19 0.68 -0.75 4.35 4.69 2l0aA14 LEU 34 HB2 0.43 0.03 -0.35 -0.04 1.64 1.71 2l0aA14 LEU 34 HB3 0.61 -0.03 -0.23 -0.04 1.64 1.95 2l0aA14 LEU 34 HG 0.24 -0.06 -0.54 -0.04 1.64 1.23 2l0aA14 LEU 34 HD13 0.22 0.03 -0.28 -0.04 0.93 0.85 2l0aA14 LEU 34 HD23 0.34 -0.02 -0.36 -0.04 0.89 0.81 2l0aA14 THR 35 H 0.16 0.25 0.05 -0.55 8.28 8.19 2l0aA14 THR 35 HA -0.09 0.17 0.84 -0.75 4.39 4.56 2l0aA14 THR 35 HB 0.05 0.14 0.22 -0.04 4.32 4.69 2l0aA14 THR 35 HG23 -0.05 0.00 -0.02 -0.04 1.22 1.12 2l0aA14 PHE 36 H -0.36 0.62 0.34 -0.55 8.34 8.38 2l0aA14 PHE 36 HA 0.02 0.07 0.43 -0.75 4.62 4.39 2l0aA14 PHE 36 HB2 0.03 -0.09 0.12 -0.04 3.15 3.17 2l0aA14 PHE 36 HB3 0.04 0.07 -0.07 -0.04 3.06 3.06 2l0aA14 PHE 36 HD2 0.06 0.13 -0.44 -0.04 7.28 6.99 2l0aA14 PHE 36 HE2 0.14 -0.01 -0.19 -0.04 7.38 7.28 2l0aA14 PHE 36 HZ -0.10 -0.05 -0.15 -0.04 7.32 6.97 2l0aA14 LYS 37 H 0.25 0.11 0.13 -0.55 8.42 8.35 2l0aA14 LYS 37 HA 0.03 0.10 0.84 -0.75 4.32 4.53 2l0aA14 LYS 37 HB2 0.08 0.03 0.04 -0.04 1.87 1.98 2l0aA14 LYS 37 HB3 0.04 -0.01 0.14 -0.04 1.79 1.92 2l0aA14 LYS 37 HG2 0.06 -0.06 -0.09 -0.04 1.46 1.33 2l0aA14 LYS 37 HG3 0.03 0.05 -0.01 -0.04 1.46 1.49 2l0aA14 LYS 37 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 2l0aA14 LYS 37 HD3 -0.01 0.04 -0.13 -0.04 1.68 1.53 2l0aA14 LYS 37 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.86 2l0aA14 LYS 37 HE3 -0.00 0.00 -0.12 -0.04 2.99 2.83 2l0aA14 ALA 38 H 0.04 0.08 0.10 -0.55 8.40 8.07 2l0aA14 ALA 38 HA 0.09 0.18 0.20 -0.75 4.34 4.06 2l0aA14 ALA 38 HB3 0.03 0.01 -0.12 -0.04 1.41 1.29 2l0aA14 GLY 39 H 0.05 0.79 0.23 -0.55 8.43 8.95 2l0aA14 GLY 39 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 2l0aA14 GLY 39 HA3 0.02 0.10 0.57 -0.51 4.01 4.19 2l0aA14 GLU 40 H 0.05 0.19 -0.48 -0.55 8.60 7.82 2l0aA14 GLU 40 HA -0.02 0.06 0.36 -0.75 4.29 3.94 2l0aA14 GLU 40 HB2 -0.06 0.06 0.02 -0.04 2.09 2.07 2l0aA14 GLU 40 HB3 -0.09 -0.02 -0.02 -0.04 1.99 1.81 2l0aA14 GLU 40 HG2 0.08 0.12 -0.22 -0.04 2.34 2.28 2l0aA14 GLU 40 HG3 0.08 -0.13 0.01 -0.04 2.34 2.26 2l0aA14 ILE 41 H -0.06 0.13 0.13 -0.55 8.25 7.90 2l0aA14 ILE 41 HA -0.07 0.23 0.78 -0.75 4.18 4.36 2l0aA14 ILE 41 HB -0.05 -0.03 0.18 -0.04 1.89 1.94 2l0aA14 ILE 41 HG12 -0.02 0.00 0.01 -0.04 1.49 1.43 2l0aA14 ILE 41 HG13 -0.02 -0.00 -0.01 -0.04 1.21 1.14 2l0aA14 ILE 41 HG23 -0.03 -0.01 -0.23 -0.04 0.93 0.62 2l0aA14 ILE 41 HD13 -0.02 0.02 -0.16 -0.04 0.88 0.68 2l0aA14 ILE 42 H -0.17 0.74 0.27 -0.55 8.25 8.54 2l0aA14 ILE 42 HA -0.21 0.11 0.68 -0.75 4.18 4.00 2l0aA14 ILE 42 HB -0.35 0.02 0.06 -0.04 1.89 1.57 2l0aA14 ILE 42 HG12 -1.49 -0.00 -0.17 -0.04 1.49 -0.20 2l0aA14 ILE 42 HG13 -0.81 -0.02 -0.21 -0.04 1.21 0.12 2l0aA14 ILE 42 HG23 -0.24 -0.00 -0.33 -0.04 0.93 0.32 2l0aA14 ILE 42 HD13 -0.58 -0.02 -0.18 -0.04 0.88 0.07 2l0aA14 THR 43 H -0.08 0.32 0.22 -0.55 8.28 8.20 2l0aA14 THR 43 HA -0.01 0.13 0.77 -0.75 4.39 4.53 2l0aA14 THR 43 HB -0.03 0.01 0.26 -0.04 4.32 4.51 2l0aA14 THR 43 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.96 2l0aA14 VAL 44 H 0.03 0.50 0.26 -0.55 8.24 8.48 2l0aA14 VAL 44 HA 0.14 0.11 0.76 -0.75 4.13 4.39 2l0aA14 VAL 44 HB 0.43 -0.02 -0.17 -0.04 2.12 2.32 2l0aA14 VAL 44 HG13 -0.10 0.02 0.03 -0.04 0.97 0.87 2l0aA14 VAL 44 HG23 -0.13 -0.03 -0.36 -0.04 0.95 0.38 2l0aA14 LEU 45 H 0.03 0.43 0.37 -0.55 8.37 8.65 2l0aA14 LEU 45 HA -0.04 0.08 0.47 -0.75 4.35 4.11 2l0aA14 LEU 45 HB2 -0.00 0.02 0.03 -0.04 1.64 1.65 2l0aA14 LEU 45 HB3 -0.02 -0.01 0.09 -0.04 1.64 1.66 2l0aA14 LEU 45 HG 0.01 0.06 0.02 -0.04 1.64 1.69 2l0aA14 LEU 45 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 2l0aA14 LEU 45 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.72 2l0aA14 ASP 46 H -0.06 0.30 -0.18 -0.55 8.40 7.92 2l0aA14 ASP 46 HA -0.11 0.16 0.78 -0.75 4.63 4.71 2l0aA14 ASP 46 HB2 -0.03 0.10 -0.16 -0.04 2.71 2.58 2l0aA14 ASP 46 HB3 -0.02 -0.05 0.20 -0.04 2.70 2.79 2l0aA14 ASP 47 H -0.28 0.27 -0.03 -0.55 8.40 7.81 2l0aA14 ASP 47 HA -0.85 0.18 0.79 -0.75 4.63 4.00 2l0aA14 ASP 47 HB2 -1.36 0.06 0.08 -0.04 2.71 1.45 2l0aA14 ASP 47 HB3 -1.38 -0.00 -0.02 -0.04 2.70 1.26 2l0aA14 SER 48 H -0.11 0.03 -0.38 -0.55 8.46 7.46 2l0aA14 SER 48 HA -0.04 0.07 0.24 -0.75 4.49 4.01 2l0aA14 SER 48 HB2 -0.04 -0.01 0.08 -0.04 3.95 3.94 2l0aA14 SER 48 HB3 -0.00 0.00 0.04 -0.04 3.93 3.93 2l0aA14 ASP 49 H 0.11 0.15 -0.25 -0.55 8.40 7.86 2l0aA14 ASP 49 HA 0.13 0.23 0.83 -0.75 4.63 5.06 2l0aA14 ASP 49 HB2 0.12 0.01 0.04 -0.04 2.71 2.83 2l0aA14 ASP 49 HB3 0.29 0.14 0.18 -0.04 2.70 3.28 2l0aA14 PRO 50 HA 0.32 0.12 0.22 -0.51 4.44 4.58 2l0aA14 PRO 50 HB2 0.05 0.04 -0.03 -0.04 2.28 2.30 2l0aA14 PRO 50 HB3 0.11 0.05 0.09 -0.04 2.02 2.23 2l0aA14 PRO 50 HG2 0.08 -0.02 0.06 -0.04 2.03 2.11 2l0aA14 PRO 50 HG3 0.07 0.06 0.08 -0.04 2.03 2.20 2l0aA14 PRO 50 HD2 0.12 0.03 0.25 -0.04 3.68 4.04 2l0aA14 PRO 50 HD3 0.11 0.27 0.21 -0.04 3.65 4.20 2l0aA14 ASN 51 H 0.14 -0.02 -0.46 -0.55 8.53 7.64 2l0aA14 ASN 51 HA -0.27 0.26 0.84 -0.75 4.76 4.84 2l0aA14 ASN 51 HB2 0.11 -0.05 -0.02 -0.04 2.88 2.88 2l0aA14 ASN 51 HB3 -0.30 0.03 0.07 -0.04 2.79 2.55 2l0aA14 ASN 51 HD21 0.10 -0.04 -0.03 -0.04 7.03 7.01 2l0aA14 ASN 51 HD22 0.03 0.03 -0.06 -0.04 7.74 7.69 2l0aA14 TRP 52 H 0.27 0.10 -0.27 -0.55 7.97 7.52 2l0aA14 TRP 52 HA -0.10 0.12 0.88 -0.75 4.62 4.76 2l0aA14 TRP 52 HB2 0.01 -0.05 0.11 -0.04 3.23 3.26 2l0aA14 TRP 52 HB3 -0.01 0.01 -0.02 -0.04 3.23 3.17 2l0aA14 TRP 52 HD1 -0.01 -0.08 -0.14 -0.04 7.22 6.94 2l0aA14 TRP 52 HE1 -0.02 0.01 -0.07 -0.04 10.20 10.08 2l0aA14 TRP 52 HE3 -0.02 -0.00 -0.04 -0.04 7.59 7.49 2l0aA14 TRP 52 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.36 2l0aA14 TRP 52 HZ3 0.02 -0.02 -0.06 -0.04 7.13 7.02 2l0aA14 TRP 52 HH2 0.01 -0.03 -0.03 -0.04 7.19 7.09 2l0aA14 TRP 53 H -0.18 0.17 -0.06 -0.55 7.97 7.34 2l0aA14 TRP 53 HA -0.16 0.32 0.96 -0.75 4.62 4.98 2l0aA14 TRP 53 HB2 -0.99 -0.01 0.02 -0.04 3.23 2.21 2l0aA14 TRP 53 HB3 -0.44 -0.03 -0.11 -0.04 3.23 2.61 2l0aA14 TRP 53 HD1 -0.10 0.12 -0.64 -0.04 7.22 6.56 2l0aA14 TRP 53 HE1 -0.05 0.04 -0.20 -0.04 10.20 9.95 2l0aA14 TRP 53 HE3 0.15 -0.05 -0.13 -0.04 7.59 7.51 2l0aA14 TRP 53 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.36 2l0aA14 TRP 53 HZ3 0.06 -0.04 -0.17 -0.04 7.13 6.94 2l0aA14 TRP 53 HH2 0.01 -0.02 -0.07 -0.04 7.19 7.07 2l0aA14 LYS 54 H -0.01 0.64 0.25 -0.55 8.42 8.74 2l0aA14 LYS 54 HA 0.11 0.27 0.88 -0.75 4.32 4.82 2l0aA14 LYS 54 HB2 0.07 0.01 -0.08 -0.04 1.87 1.83 2l0aA14 LYS 54 HB3 0.03 -0.10 0.16 -0.04 1.79 1.84 2l0aA14 LYS 54 HG2 0.08 -0.00 -0.25 -0.04 1.46 1.25 2l0aA14 LYS 54 HG3 0.11 0.01 -0.20 -0.04 1.46 1.34 2l0aA14 LYS 54 HD2 0.04 -0.01 -0.08 -0.04 1.69 1.60 2l0aA14 LYS 54 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.55 2l0aA14 LYS 54 HE2 0.04 -0.00 -0.11 -0.04 2.99 2.88 2l0aA14 LYS 54 HE3 0.06 0.02 -0.12 -0.04 2.99 2.91 2l0aA14 GLY 55 H 0.40 0.71 0.32 -0.55 8.43 9.31 2l0aA14 GLY 55 HA2 0.19 0.16 1.04 -0.51 4.01 4.88 2l0aA14 GLY 55 HA3 0.36 -0.01 0.12 -0.51 4.01 3.97 2l0aA14 GLU 56 H 0.04 0.64 0.32 -0.55 8.60 9.06 2l0aA14 GLU 56 HA 0.05 0.14 1.07 -0.75 4.29 4.80 2l0aA14 GLU 56 HB2 0.02 -0.01 0.01 -0.04 2.09 2.07 2l0aA14 GLU 56 HB3 -0.01 0.01 0.19 -0.04 1.99 2.13 2l0aA14 GLU 56 HG2 -0.05 0.01 -0.23 -0.04 2.34 2.03 2l0aA14 GLU 56 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 2l0aA14 THR 57 H 0.02 0.55 0.31 -0.55 8.28 8.61 2l0aA14 THR 57 HA -0.14 0.17 0.78 -0.75 4.39 4.45 2l0aA14 THR 57 HB -0.04 -0.09 0.19 -0.04 4.32 4.33 2l0aA14 THR 57 HG23 -0.17 0.02 -0.25 -0.04 1.22 0.77 2l0aA14 HIS 58 H -0.08 0.19 0.18 -0.55 8.41 8.16 2l0aA14 HIS 58 HA 0.02 0.17 0.71 -0.75 4.63 4.78 2l0aA14 HIS 58 HB2 0.01 -0.01 0.12 -0.04 3.26 3.34 2l0aA14 HIS 58 HB3 0.02 0.05 0.14 -0.04 3.20 3.36 2l0aA14 HIS 58 HD2 0.01 0.04 0.01 -0.04 6.97 6.99 2l0aA14 HIS 58 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 2l0aA14 GLN 59 H 0.09 -0.02 -0.22 -0.55 8.47 7.77 2l0aA14 GLN 59 HA 0.09 0.19 0.82 -0.75 4.36 4.71 2l0aA14 GLN 59 HB2 0.16 -0.04 0.09 -0.04 2.15 2.32 2l0aA14 GLN 59 HB3 0.13 0.19 0.24 -0.04 2.02 2.54 2l0aA14 GLN 59 HG2 0.10 -0.13 -0.04 -0.04 2.40 2.29 2l0aA14 GLN 59 HG3 0.12 -0.06 0.08 -0.04 2.39 2.49 2l0aA14 GLN 59 HE21 0.07 -0.06 -0.06 -0.04 6.97 6.89 2l0aA14 GLN 59 HE22 0.05 0.02 -0.02 -0.04 7.69 7.70 2l0aA14 GLY 60 H 0.09 0.11 -0.34 -0.55 8.43 7.75 2l0aA14 GLY 60 HA2 0.09 0.05 0.25 -0.51 4.01 3.88 2l0aA14 GLY 60 HA3 0.12 0.17 0.74 -0.51 4.01 4.52 2l0aA14 ILE 61 H 0.09 0.24 0.16 -0.55 8.25 8.19 2l0aA14 ILE 61 HA 0.11 0.22 1.04 -0.75 4.18 4.80 2l0aA14 ILE 61 HB 0.07 -0.01 0.15 -0.04 1.89 2.06 2l0aA14 ILE 61 HG12 0.04 0.00 0.02 -0.04 1.49 1.51 2l0aA14 ILE 61 HG13 0.05 -0.06 0.05 -0.04 1.21 1.21 2l0aA14 ILE 61 HG23 0.07 0.03 -0.07 -0.04 0.93 0.91 2l0aA14 ILE 61 HD13 0.05 -0.05 -0.12 -0.04 0.88 0.72 2l0aA14 GLY 62 H 0.19 0.54 0.23 -0.55 8.43 8.84 2l0aA14 GLY 62 HA2 0.14 0.03 0.32 -0.51 4.01 3.99 2l0aA14 GLY 62 HA3 0.19 0.14 0.17 -0.51 4.01 4.00 2l0aA14 LEU 63 H 0.22 0.69 0.26 -0.55 8.37 9.00 2l0aA14 LEU 63 HA 0.14 0.30 0.88 -0.75 4.35 4.92 2l0aA14 LEU 63 HB2 0.37 0.13 0.15 -0.04 1.64 2.24 2l0aA14 LEU 63 HB3 0.36 -0.08 0.04 -0.04 1.64 1.92 2l0aA14 LEU 63 HG 0.17 -0.06 -0.05 -0.04 1.64 1.66 2l0aA14 LEU 63 HD13 0.20 -0.01 -0.02 -0.04 0.93 1.06 2l0aA14 LEU 63 HD23 0.18 -0.01 -0.38 -0.04 0.89 0.64 2l0aA14 PHE 64 H -0.37 0.54 0.22 -0.55 8.34 8.17 2l0aA14 PHE 64 HA -0.07 0.11 0.68 -0.75 4.62 4.59 2l0aA14 PHE 64 HB2 -0.39 -0.09 0.09 -0.04 3.15 2.71 2l0aA14 PHE 64 HB3 0.16 0.09 -0.02 -0.04 3.06 3.25 2l0aA14 PHE 64 HD2 -0.08 -0.04 -0.13 -0.04 7.28 6.98 2l0aA14 PHE 64 HE2 0.15 -0.02 -0.19 -0.04 7.38 7.27 2l0aA14 PHE 64 HZ 0.26 0.00 -0.25 -0.04 7.32 7.30 2l0aA14 PRO 65 HA -0.67 0.36 0.52 -0.51 4.44 4.14 2l0aA14 PRO 65 HB2 -1.03 0.05 0.06 -0.04 2.28 1.31 2l0aA14 PRO 65 HB3 -2.04 0.02 0.13 -0.04 2.02 0.09 2l0aA14 PRO 65 HG2 -0.47 0.03 -0.01 -0.04 2.03 1.54 2l0aA14 PRO 65 HG3 -0.91 0.02 0.01 -0.04 2.03 1.11 2l0aA14 PRO 65 HD2 -0.16 0.08 0.08 -0.04 3.68 3.65 2l0aA14 PRO 65 HD3 -0.15 0.12 -0.10 -0.04 3.65 3.48 2l0aA14 SER 66 H -0.40 0.04 -0.36 -0.55 8.46 7.20 2l0aA14 SER 66 HA -0.25 0.12 0.41 -0.75 4.49 4.02 2l0aA14 SER 66 HB2 -0.18 -0.06 -0.05 -0.04 3.95 3.62 2l0aA14 SER 66 HB3 -0.03 0.05 0.05 -0.04 3.93 3.96 2l0aA14 ASN 67 H -0.48 0.22 -0.37 -0.55 8.53 7.34 2l0aA14 ASN 67 HA -0.44 0.02 0.27 -0.75 4.76 3.86 2l0aA14 ASN 67 HB2 -0.26 0.16 -0.19 -0.04 2.88 2.54 2l0aA14 ASN 67 HB3 -0.33 -0.02 0.20 -0.04 2.79 2.60 2l0aA14 ASN 67 HD21 -0.28 -0.06 -0.01 -0.04 7.03 6.63 2l0aA14 ASN 67 HD22 -0.39 0.00 0.11 -0.04 7.74 7.43 2l0aA14 PHE 68 H -0.85 0.02 -0.32 -0.55 8.34 6.64 2l0aA14 PHE 68 HA 0.05 0.22 0.59 -0.75 4.62 4.71 2l0aA14 PHE 68 HB2 0.20 -0.13 0.18 -0.04 3.15 3.36 2l0aA14 PHE 68 HB3 0.13 0.08 -0.02 -0.04 3.06 3.20 2l0aA14 PHE 68 HD2 -0.06 -0.05 -0.16 -0.04 7.28 6.98 2l0aA14 PHE 68 HE2 -0.30 -0.03 -0.12 -0.04 7.38 6.90 2l0aA14 PHE 68 HZ -0.27 0.05 -0.10 -0.04 7.32 6.96 2l0aA14 VAL 69 H -0.12 0.25 -0.74 -0.55 8.24 7.08 2l0aA14 VAL 69 HA 0.08 0.10 0.98 -0.75 4.13 4.53 2l0aA14 VAL 69 HB 0.06 0.03 -0.25 -0.04 2.12 1.92 2l0aA14 VAL 69 HG13 -0.11 -0.04 -0.29 -0.04 0.97 0.49 2l0aA14 VAL 69 HG23 0.14 -0.01 -0.21 -0.04 0.95 0.82 2l0aA14 THR 70 H 0.04 0.70 0.27 -0.55 8.28 8.74 2l0aA14 THR 70 HA 0.05 0.18 0.71 -0.75 4.39 4.57 2l0aA14 THR 70 HB -0.01 0.08 -0.11 -0.04 4.32 4.24 2l0aA14 THR 70 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.08 2l0aA14 ALA 71 H 0.07 0.22 0.10 -0.55 8.40 8.25 2l0aA14 ALA 71 HA 0.06 0.15 1.08 -0.75 4.34 4.87 2l0aA14 ALA 71 HB3 0.09 0.02 0.07 -0.04 1.41 1.55 2l0aA14 ASP 72 H 0.02 0.16 0.04 -0.55 8.40 8.07 2l0aA14 ASP 72 HA 0.01 0.11 0.25 -0.75 4.63 4.25 2l0aA14 ASP 72 HB2 0.01 0.02 0.08 -0.04 2.71 2.77 2l0aA14 ASP 72 HB3 0.01 0.03 0.06 -0.04 2.70 2.76