============================================================================= 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 -29.397 -8.226 -25.907 -99.200 -91.000 HIS 4 0.900 -23.616 -3.996 -22.819 -99.200 -91.000 HIS 5 0.900 -21.612 -10.997 -26.472 -99.200 -91.000 HIS 6 0.900 -18.114 -10.210 -19.831 -99.200 -91.000 HIS 7 0.900 -26.139 -11.199 -20.304 -99.200 -91.000 HIS 8 0.900 -22.496 -10.968 -11.066 -99.200 -91.000 HIS 10 0.900 -19.372 -6.199 -7.786 -99.200 -91.000 HIS 13 0.900 -19.346 1.667 -3.828 -99.200 -91.000 HIS 15 0.900 -12.987 -3.766 -4.399 -99.200 -91.000 TYR 24 0.840 7.882 -0.963 10.008 -99.200 -91.000 PHE 26 1.000 7.892 4.864 1.141 -99.200 -91.000 PHE 36 1.000 -0.617 2.936 2.582 -99.200 -91.000 TRP 52 1.040 7.409 -3.323 -8.914 -99.200 -91.000 TRP6 52 1.020 7.510 -0.971 -8.753 -99.200 -91.000 TRP 53 1.040 2.540 -7.225 -2.849 -99.200 -91.000 TRP6 53 1.020 1.782 -8.004 -0.758 -99.200 -91.000 HIS 58 0.900 -12.375 7.938 2.621 -99.200 -91.000 PHE 64 1.000 0.856 -1.582 -0.934 -99.200 -91.000 PHE 68 1.000 4.448 0.965 2.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2l0aA13 MET 1 HA 0.09 -0.05 0.14 -0.75 4.52 3.95 2l0aA13 MET 1 HB2 -0.09 -0.12 0.07 -0.04 2.15 1.97 2l0aA13 MET 1 HB3 0.01 0.01 0.05 -0.04 2.03 2.06 2l0aA13 MET 1 HG2 -0.05 0.01 -0.22 -0.04 2.63 2.32 2l0aA13 MET 1 HG3 -0.04 -0.01 -0.03 -0.04 2.56 2.44 2l0aA13 MET 1 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 2l0aA13 GLY 2 H -0.15 0.01 0.06 -0.55 8.43 7.81 2l0aA13 GLY 2 HA2 -0.17 -0.02 0.29 -0.51 4.01 3.60 2l0aA13 GLY 2 HA3 -0.03 0.23 0.81 -0.51 4.01 4.51 2l0aA13 HIS 3 H -0.58 0.12 0.12 -0.55 8.41 7.54 2l0aA13 HIS 3 HA -0.01 0.18 0.89 -0.75 4.63 4.94 2l0aA13 HIS 3 HB2 0.18 0.07 -0.04 -0.04 3.26 3.43 2l0aA13 HIS 3 HB3 0.04 0.08 -0.14 -0.04 3.20 3.14 2l0aA13 HIS 3 HD2 -0.07 0.01 -0.06 -0.04 6.97 6.80 2l0aA13 HIS 3 HE1 -0.03 0.04 0.02 -0.04 7.75 7.74 2l0aA13 HIS 4 H -0.06 0.21 0.07 -0.55 8.41 8.09 2l0aA13 HIS 4 HA -0.25 0.20 0.88 -0.75 4.63 4.71 2l0aA13 HIS 4 HB2 -0.10 0.17 0.04 -0.04 3.26 3.33 2l0aA13 HIS 4 HB3 -0.08 -0.08 0.11 -0.04 3.20 3.11 2l0aA13 HIS 4 HD2 -0.08 -0.00 0.00 -0.04 6.97 6.85 2l0aA13 HIS 4 HE1 -0.03 0.04 -0.08 -0.04 7.75 7.63 2l0aA13 HIS 5 H -0.18 0.17 0.11 -0.55 8.41 7.96 2l0aA13 HIS 5 HA -0.13 0.11 0.32 -0.75 4.63 4.18 2l0aA13 HIS 5 HB2 -0.16 -0.00 0.07 -0.04 3.26 3.13 2l0aA13 HIS 5 HB3 -0.18 0.03 0.13 -0.04 3.20 3.13 2l0aA13 HIS 5 HD2 0.03 0.02 -0.02 -0.04 6.97 6.95 2l0aA13 HIS 5 HE1 0.02 0.01 0.02 -0.04 7.75 7.75 2l0aA13 HIS 6 H -0.04 0.01 -0.56 -0.55 8.41 7.28 2l0aA13 HIS 6 HA 0.01 0.13 0.75 -0.75 4.63 4.76 2l0aA13 HIS 6 HB2 -0.01 -0.01 0.09 -0.04 3.26 3.28 2l0aA13 HIS 6 HB3 0.03 0.03 0.01 -0.04 3.20 3.23 2l0aA13 HIS 6 HD2 0.03 -0.00 0.05 -0.04 6.97 7.00 2l0aA13 HIS 6 HE1 0.02 0.00 -0.04 -0.04 7.75 7.68 2l0aA13 HIS 7 H 0.16 0.17 0.01 -0.55 8.41 8.19 2l0aA13 HIS 7 HA 0.12 0.16 0.59 -0.75 4.63 4.75 2l0aA13 HIS 7 HB2 0.09 -0.02 0.02 -0.04 3.26 3.32 2l0aA13 HIS 7 HB3 0.07 0.02 0.10 -0.04 3.20 3.34 2l0aA13 HIS 7 HD2 0.08 -0.04 0.04 -0.04 6.97 7.01 2l0aA13 HIS 7 HE1 0.05 -0.04 -0.06 -0.04 7.75 7.66 2l0aA13 HIS 8 H 0.27 0.00 -0.11 -0.55 8.41 8.03 2l0aA13 HIS 8 HA 0.10 0.07 0.37 -0.75 4.63 4.41 2l0aA13 HIS 8 HB2 0.10 -0.01 0.09 -0.04 3.26 3.40 2l0aA13 HIS 8 HB3 0.09 -0.00 0.14 -0.04 3.20 3.38 2l0aA13 HIS 8 HD2 0.06 -0.01 -0.05 -0.04 6.97 6.92 2l0aA13 HIS 8 HE1 0.07 -0.00 -0.04 -0.04 7.75 7.74 2l0aA13 SER 9 H -0.03 0.31 0.35 -0.55 8.46 8.55 2l0aA13 SER 9 HA -0.00 0.05 0.45 -0.75 4.49 4.24 2l0aA13 SER 9 HB2 -0.02 -0.01 -0.00 -0.04 3.95 3.88 2l0aA13 SER 9 HB3 0.02 0.07 0.11 -0.04 3.93 4.09 2l0aA13 HIS 10 H 0.05 0.22 0.19 -0.55 8.41 8.33 2l0aA13 HIS 10 HA -0.13 0.03 0.69 -0.75 4.63 4.47 2l0aA13 HIS 10 HB2 0.04 0.03 0.07 -0.04 3.26 3.35 2l0aA13 HIS 10 HB3 -0.01 0.01 0.19 -0.04 3.20 3.34 2l0aA13 HIS 10 HD2 -0.03 -0.05 -0.09 -0.04 6.97 6.76 2l0aA13 HIS 10 HE1 0.08 -0.05 0.04 -0.04 7.75 7.78 2l0aA13 MET 11 H -0.22 0.16 0.19 -0.55 8.47 8.05 2l0aA13 MET 11 HA -0.09 0.19 0.67 -0.75 4.52 4.53 2l0aA13 MET 11 HB2 -0.08 -0.02 0.06 -0.04 2.15 2.07 2l0aA13 MET 11 HB3 -0.04 -0.01 0.03 -0.04 2.03 1.97 2l0aA13 MET 11 HG2 -0.06 0.04 -0.21 -0.04 2.63 2.36 2l0aA13 MET 11 HG3 -0.03 -0.01 -0.03 -0.04 2.56 2.45 2l0aA13 MET 11 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 2l0aA13 ASN 12 H -0.45 -0.02 0.05 -0.55 8.53 7.56 2l0aA13 ASN 12 HA -0.03 0.02 0.51 -0.75 4.76 4.51 2l0aA13 ASN 12 HB2 -0.20 0.12 0.11 -0.04 2.88 2.87 2l0aA13 ASN 12 HB3 -0.00 -0.08 0.07 -0.04 2.79 2.74 2l0aA13 ASN 12 HD21 0.02 -0.00 0.02 -0.04 7.03 7.03 2l0aA13 ASN 12 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 2l0aA13 HIS 13 H 0.20 0.09 0.19 -0.55 8.41 8.35 2l0aA13 HIS 13 HA 0.04 0.16 0.44 -0.75 4.63 4.50 2l0aA13 HIS 13 HB2 0.03 -0.07 0.09 -0.04 3.26 3.28 2l0aA13 HIS 13 HB3 0.06 0.00 0.02 -0.04 3.20 3.24 2l0aA13 HIS 13 HD2 -0.03 0.14 0.05 -0.04 6.97 7.09 2l0aA13 HIS 13 HE1 0.01 -0.01 0.00 -0.04 7.75 7.70 2l0aA13 GLN 14 H 0.15 -0.07 -0.21 -0.55 8.47 7.80 2l0aA13 GLN 14 HA 0.17 0.05 0.51 -0.75 4.36 4.33 2l0aA13 GLN 14 HB2 0.07 -0.01 0.05 -0.04 2.15 2.22 2l0aA13 GLN 14 HB3 0.10 -0.05 0.02 -0.04 2.02 2.05 2l0aA13 GLN 14 HG2 0.05 -0.02 -0.08 -0.04 2.40 2.31 2l0aA13 GLN 14 HG3 0.09 -0.00 -0.36 -0.04 2.39 2.08 2l0aA13 GLN 14 HE21 -0.00 -0.07 -0.25 -0.04 6.97 6.61 2l0aA13 GLN 14 HE22 -0.06 0.06 -0.09 -0.04 7.69 7.55 2l0aA13 HIS 15 H -0.05 0.19 0.12 -0.55 8.41 8.12 2l0aA13 HIS 15 HA 0.05 0.09 0.68 -0.75 4.63 4.70 2l0aA13 HIS 15 HB2 -0.03 0.00 -0.04 -0.04 3.26 3.15 2l0aA13 HIS 15 HB3 0.07 0.13 -0.19 -0.04 3.20 3.17 2l0aA13 HIS 15 HD2 -0.01 0.02 -0.13 -0.04 6.97 6.81 2l0aA13 HIS 15 HE1 0.05 -0.04 -0.02 -0.04 7.75 7.69 2l0aA13 GLU 16 H 0.02 0.12 0.08 -0.55 8.60 8.27 2l0aA13 GLU 16 HA -0.04 -0.01 0.33 -0.75 4.29 3.81 2l0aA13 GLU 16 HB2 -0.03 0.03 0.02 -0.04 2.09 2.06 2l0aA13 GLU 16 HB3 -0.02 -0.01 0.11 -0.04 1.99 2.04 2l0aA13 GLU 16 HG2 -0.03 -0.04 0.13 -0.04 2.34 2.37 2l0aA13 GLU 16 HG3 -0.02 0.04 0.11 -0.04 2.34 2.43 2l0aA13 ALA 17 H -0.08 0.20 0.28 -0.55 8.40 8.26 2l0aA13 ALA 17 HA -0.08 0.06 0.39 -0.75 4.34 3.96 2l0aA13 ALA 17 HB3 -0.11 0.08 -0.08 -0.04 1.41 1.26 2l0aA13 ARG 18 H -0.09 0.36 0.19 -0.55 8.46 8.36 2l0aA13 ARG 18 HA -0.05 0.17 0.97 -0.75 4.34 4.66 2l0aA13 ARG 18 HB2 -0.06 0.03 0.03 -0.04 1.90 1.85 2l0aA13 ARG 18 HB3 -0.07 0.01 0.00 -0.04 1.80 1.70 2l0aA13 ARG 18 HG2 -0.15 0.09 0.16 -0.04 1.67 1.72 2l0aA13 ARG 18 HG3 -0.17 -0.04 -0.04 -0.04 1.67 1.37 2l0aA13 ARG 18 HD2 -0.30 -0.02 -0.04 -0.04 3.22 2.82 2l0aA13 ARG 18 HD3 -0.16 0.00 -0.04 -0.04 3.22 2.99 2l0aA13 LYS 19 H -0.03 0.17 0.18 -0.55 8.42 8.18 2l0aA13 LYS 19 HA -0.01 0.16 0.80 -0.75 4.32 4.52 2l0aA13 LYS 19 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 2l0aA13 LYS 19 HB3 -0.01 0.02 -0.10 -0.04 1.79 1.66 2l0aA13 LYS 19 HG2 -0.04 0.02 -0.16 -0.04 1.46 1.24 2l0aA13 LYS 19 HG3 -0.04 -0.02 -0.15 -0.04 1.46 1.21 2l0aA13 LYS 19 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.58 2l0aA13 LYS 19 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 2l0aA13 LYS 19 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.84 2l0aA13 LYS 19 HE3 -0.02 0.02 -0.09 -0.04 2.99 2.85 2l0aA13 VAL 20 H 0.02 0.82 0.35 -0.55 8.24 8.89 2l0aA13 VAL 20 HA 0.07 0.14 0.84 -0.75 4.13 4.42 2l0aA13 VAL 20 HB 0.18 -0.06 -0.22 -0.04 2.12 1.99 2l0aA13 VAL 20 HG13 0.31 -0.01 -0.32 -0.04 0.97 0.91 2l0aA13 VAL 20 HG23 0.21 0.01 -0.04 -0.04 0.95 1.09 2l0aA13 ARG 21 H 0.04 0.74 0.32 -0.55 8.46 9.01 2l0aA13 ARG 21 HA -0.00 0.22 0.92 -0.75 4.34 4.73 2l0aA13 ARG 21 HB2 0.01 -0.04 0.05 -0.04 1.90 1.87 2l0aA13 ARG 21 HB3 0.01 0.02 0.12 -0.04 1.80 1.91 2l0aA13 ARG 21 HG2 0.01 0.05 -0.28 -0.04 1.67 1.42 2l0aA13 ARG 21 HG3 0.01 0.08 -0.13 -0.04 1.67 1.58 2l0aA13 ARG 21 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.11 2l0aA13 ARG 21 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.06 2l0aA13 ALA 22 H 0.04 0.61 0.28 -0.55 8.40 8.78 2l0aA13 ALA 22 HA 0.16 0.08 0.69 -0.75 4.34 4.51 2l0aA13 ALA 22 HB3 0.35 0.00 0.06 -0.04 1.41 1.79 2l0aA13 ILE 23 H 0.05 0.51 0.44 -0.55 8.25 8.69 2l0aA13 ILE 23 HA -0.10 0.11 0.80 -0.75 4.18 4.23 2l0aA13 ILE 23 HB -0.48 -0.01 0.03 -0.04 1.89 1.39 2l0aA13 ILE 23 HG12 -0.10 0.08 -0.13 -0.04 1.49 1.30 2l0aA13 ILE 23 HG13 -0.72 0.01 -0.10 -0.04 1.21 0.36 2l0aA13 ILE 23 HG23 -0.10 0.01 -0.09 -0.04 0.93 0.71 2l0aA13 ILE 23 HD13 -0.17 -0.00 -0.14 -0.04 0.88 0.53 2l0aA13 TYR 24 H 0.13 0.38 0.21 -0.55 8.29 8.47 2l0aA13 TYR 24 HA 0.03 0.16 0.88 -0.75 4.56 4.87 2l0aA13 TYR 24 HB2 0.09 -0.02 0.05 -0.04 3.06 3.15 2l0aA13 TYR 24 HB3 -0.02 0.04 0.01 -0.04 2.98 2.97 2l0aA13 TYR 24 HD2 0.05 0.01 0.04 -0.04 7.15 7.21 2l0aA13 TYR 24 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 2l0aA13 ASP 25 H 0.09 0.17 0.12 -0.55 8.40 8.22 2l0aA13 ASP 25 HA -0.09 0.14 0.67 -0.75 4.63 4.59 2l0aA13 ASP 25 HB2 -0.07 0.10 0.09 -0.04 2.71 2.79 2l0aA13 ASP 25 HB3 0.01 -0.29 0.18 -0.04 2.70 2.56 2l0aA13 PHE 26 H -0.50 0.36 0.25 -0.55 8.34 7.89 2l0aA13 PHE 26 HA -0.36 0.12 0.74 -0.75 4.62 4.36 2l0aA13 PHE 26 HB2 -0.91 0.04 -0.22 -0.04 3.15 2.02 2l0aA13 PHE 26 HB3 -1.86 -0.02 -0.01 -0.04 3.06 1.13 2l0aA13 PHE 26 HD2 -0.18 0.02 -0.12 -0.04 7.28 6.96 2l0aA13 PHE 26 HE2 -0.03 -0.06 -0.03 -0.04 7.38 7.21 2l0aA13 PHE 26 HZ -0.03 -0.04 0.01 -0.04 7.32 7.21 2l0aA13 GLU 27 H -1.06 0.18 0.12 -0.55 8.60 7.29 2l0aA13 GLU 27 HA -0.28 0.14 0.97 -0.75 4.29 4.37 2l0aA13 GLU 27 HB2 -0.33 0.02 -0.04 -0.04 2.09 1.71 2l0aA13 GLU 27 HB3 -0.18 0.03 -0.02 -0.04 1.99 1.77 2l0aA13 GLU 27 HG2 -0.17 0.01 -0.21 -0.04 2.34 1.93 2l0aA13 GLU 27 HG3 -0.26 -0.07 -0.37 -0.04 2.34 1.59 2l0aA13 ALA 28 H -0.09 0.09 -0.07 -0.55 8.40 7.78 2l0aA13 ALA 28 HA 0.06 -0.06 0.17 -0.75 4.34 3.75 2l0aA13 ALA 28 HB3 0.06 0.07 -0.23 -0.04 1.41 1.26 2l0aA13 ALA 29 H 0.05 0.07 0.22 -0.55 8.40 8.20 2l0aA13 ALA 29 HA -0.03 0.19 0.78 -0.75 4.34 4.52 2l0aA13 ALA 29 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 2l0aA13 GLU 30 H 0.11 -0.01 0.10 -0.55 8.60 8.26 2l0aA13 GLU 30 HA 0.06 0.25 0.87 -0.75 4.29 4.71 2l0aA13 GLU 30 HB2 0.16 -0.02 0.07 -0.04 2.09 2.25 2l0aA13 GLU 30 HB3 0.11 -0.06 0.06 -0.04 1.99 2.06 2l0aA13 GLU 30 HG2 0.11 -0.03 -0.12 -0.04 2.34 2.26 2l0aA13 GLU 30 HG3 0.14 0.03 -0.01 -0.04 2.34 2.47 2l0aA13 ASP 31 H 0.06 0.19 0.13 -0.55 8.40 8.23 2l0aA13 ASP 31 HA 0.05 0.14 0.27 -0.75 4.63 4.35 2l0aA13 ASP 31 HB2 0.04 -0.02 0.06 -0.04 2.71 2.75 2l0aA13 ASP 31 HB3 0.04 0.06 0.09 -0.04 2.70 2.86 2l0aA13 ASN 32 H 0.09 -0.03 -0.35 -0.55 8.53 7.69 2l0aA13 ASN 32 HA 0.09 0.17 0.51 -0.75 4.76 4.78 2l0aA13 ASN 32 HB2 0.09 0.00 0.12 -0.04 2.88 3.05 2l0aA13 ASN 32 HB3 0.06 0.01 0.06 -0.04 2.79 2.88 2l0aA13 ASN 32 HD21 0.26 -0.02 -0.26 -0.04 7.03 6.97 2l0aA13 ASN 32 HD22 0.33 -0.01 -0.12 -0.04 7.74 7.90 2l0aA13 GLU 33 H 0.15 0.40 -0.43 -0.55 8.60 8.17 2l0aA13 GLU 33 HA 0.28 0.15 0.84 -0.75 4.29 4.80 2l0aA13 GLU 33 HB2 0.17 0.01 0.08 -0.04 2.09 2.31 2l0aA13 GLU 33 HB3 0.28 0.07 0.08 -0.04 1.99 2.39 2l0aA13 GLU 33 HG2 0.29 0.04 -0.10 -0.04 2.34 2.54 2l0aA13 GLU 33 HG3 0.22 -0.10 -0.03 -0.04 2.34 2.38 2l0aA13 LEU 34 H 0.37 0.57 0.17 -0.55 8.37 8.93 2l0aA13 LEU 34 HA 0.22 0.18 0.69 -0.75 4.35 4.69 2l0aA13 LEU 34 HB2 0.43 -0.00 -0.30 -0.04 1.64 1.73 2l0aA13 LEU 34 HB3 0.64 -0.03 -0.19 -0.04 1.64 2.02 2l0aA13 LEU 34 HG 0.21 -0.01 -0.51 -0.04 1.64 1.29 2l0aA13 LEU 34 HD13 0.14 0.06 -0.22 -0.04 0.93 0.86 2l0aA13 LEU 34 HD23 0.29 -0.05 -0.28 -0.04 0.89 0.81 2l0aA13 THR 35 H 0.16 0.22 0.04 -0.55 8.28 8.16 2l0aA13 THR 35 HA -0.07 0.13 0.89 -0.75 4.39 4.58 2l0aA13 THR 35 HB 0.05 0.06 0.14 -0.04 4.32 4.53 2l0aA13 THR 35 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.01 2l0aA13 PHE 36 H -0.35 0.51 0.28 -0.55 8.34 8.22 2l0aA13 PHE 36 HA 0.02 0.07 0.44 -0.75 4.62 4.40 2l0aA13 PHE 36 HB2 0.04 -0.02 0.07 -0.04 3.15 3.19 2l0aA13 PHE 36 HB3 0.04 0.06 -0.11 -0.04 3.06 3.01 2l0aA13 PHE 36 HD2 0.07 0.06 -0.48 -0.04 7.28 6.89 2l0aA13 PHE 36 HE2 0.05 -0.02 -0.17 -0.04 7.38 7.20 2l0aA13 PHE 36 HZ -0.64 -0.05 -0.13 -0.04 7.32 6.46 2l0aA13 LYS 37 H 0.21 0.12 0.11 -0.55 8.42 8.30 2l0aA13 LYS 37 HA 0.01 0.12 0.83 -0.75 4.32 4.52 2l0aA13 LYS 37 HB2 0.07 -0.01 0.05 -0.04 1.87 1.95 2l0aA13 LYS 37 HB3 0.05 0.11 0.06 -0.04 1.79 1.97 2l0aA13 LYS 37 HG2 0.01 0.04 -0.02 -0.04 1.46 1.46 2l0aA13 LYS 37 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 2l0aA13 LYS 37 HD2 -0.02 -0.02 -0.52 -0.04 1.69 1.09 2l0aA13 LYS 37 HD3 0.02 0.01 -0.13 -0.04 1.68 1.54 2l0aA13 LYS 37 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.88 2l0aA13 LYS 37 HE3 -0.05 0.01 -0.12 -0.04 2.99 2.79 2l0aA13 ALA 38 H 0.06 0.07 0.06 -0.55 8.40 8.04 2l0aA13 ALA 38 HA 0.14 0.08 0.20 -0.75 4.34 4.00 2l0aA13 ALA 38 HB3 0.05 0.00 -0.20 -0.04 1.41 1.22 2l0aA13 GLY 39 H 0.06 0.74 0.27 -0.55 8.43 8.97 2l0aA13 GLY 39 HA2 0.02 0.02 0.36 -0.51 4.01 3.91 2l0aA13 GLY 39 HA3 0.03 0.14 0.72 -0.51 4.01 4.39 2l0aA13 GLU 40 H 0.09 0.20 -0.22 -0.55 8.60 8.11 2l0aA13 GLU 40 HA 0.01 0.11 0.57 -0.75 4.29 4.23 2l0aA13 GLU 40 HB2 0.06 0.06 0.04 -0.04 2.09 2.21 2l0aA13 GLU 40 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.90 2l0aA13 GLU 40 HG2 0.10 0.12 -0.18 -0.04 2.34 2.35 2l0aA13 GLU 40 HG3 0.11 -0.11 0.01 -0.04 2.34 2.31 2l0aA13 ILE 41 H -0.03 0.15 0.16 -0.55 8.25 7.97 2l0aA13 ILE 41 HA -0.04 0.18 0.89 -0.75 4.18 4.45 2l0aA13 ILE 41 HB -0.03 -0.02 0.18 -0.04 1.89 1.98 2l0aA13 ILE 41 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.43 2l0aA13 ILE 41 HG13 -0.01 0.01 -0.01 -0.04 1.21 1.15 2l0aA13 ILE 41 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 2l0aA13 ILE 41 HD13 -0.01 0.02 -0.16 -0.04 0.88 0.69 2l0aA13 ILE 42 H -0.11 0.67 0.30 -0.55 8.25 8.56 2l0aA13 ILE 42 HA -0.17 0.19 0.80 -0.75 4.18 4.25 2l0aA13 ILE 42 HB -0.27 0.01 0.05 -0.04 1.89 1.65 2l0aA13 ILE 42 HG12 -1.66 0.01 -0.17 -0.04 1.49 -0.37 2l0aA13 ILE 42 HG13 -0.75 -0.01 -0.23 -0.04 1.21 0.17 2l0aA13 ILE 42 HG23 -0.24 0.00 -0.30 -0.04 0.93 0.35 2l0aA13 ILE 42 HD13 -0.35 -0.03 -0.20 -0.04 0.88 0.26 2l0aA13 THR 43 H -0.03 0.54 0.31 -0.55 8.28 8.54 2l0aA13 THR 43 HA -0.02 0.12 0.76 -0.75 4.39 4.50 2l0aA13 THR 43 HB 0.02 -0.02 0.21 -0.04 4.32 4.49 2l0aA13 THR 43 HG23 -0.13 0.01 -0.25 -0.04 1.22 0.81 2l0aA13 VAL 44 H 0.02 0.52 0.29 -0.55 8.24 8.52 2l0aA13 VAL 44 HA 0.15 0.01 0.64 -0.75 4.13 4.17 2l0aA13 VAL 44 HB 0.32 -0.03 -0.11 -0.04 2.12 2.25 2l0aA13 VAL 44 HG13 -0.18 0.05 0.02 -0.04 0.97 0.81 2l0aA13 VAL 44 HG23 -0.22 -0.03 -0.39 -0.04 0.95 0.28 2l0aA13 LEU 45 H 0.06 0.45 0.45 -0.55 8.37 8.78 2l0aA13 LEU 45 HA -0.01 0.10 0.51 -0.75 4.35 4.19 2l0aA13 LEU 45 HB2 0.04 -0.00 0.11 -0.04 1.64 1.75 2l0aA13 LEU 45 HB3 0.04 -0.00 0.03 -0.04 1.64 1.67 2l0aA13 LEU 45 HG 0.10 0.05 0.02 -0.04 1.64 1.77 2l0aA13 LEU 45 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.91 2l0aA13 LEU 45 HD23 0.19 -0.01 -0.15 -0.04 0.89 0.88 2l0aA13 ASP 46 H -0.03 0.43 0.15 -0.55 8.40 8.40 2l0aA13 ASP 46 HA -0.10 0.20 0.99 -0.75 4.63 4.97 2l0aA13 ASP 46 HB2 -0.02 0.07 -0.02 -0.04 2.71 2.70 2l0aA13 ASP 46 HB3 -0.01 -0.03 0.24 -0.04 2.70 2.86 2l0aA13 ASP 47 H -0.28 0.30 -0.04 -0.55 8.40 7.84 2l0aA13 ASP 47 HA -0.69 0.22 0.85 -0.75 4.63 4.26 2l0aA13 ASP 47 HB2 -1.84 0.04 0.06 -0.04 2.71 0.93 2l0aA13 ASP 47 HB3 -1.40 -0.02 -0.09 -0.04 2.70 1.15 2l0aA13 SER 48 H -0.11 0.07 -0.25 -0.55 8.46 7.62 2l0aA13 SER 48 HA -0.05 0.06 0.25 -0.75 4.49 3.99 2l0aA13 SER 48 HB2 -0.04 -0.01 0.10 -0.04 3.95 3.96 2l0aA13 SER 48 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 2l0aA13 ASP 49 H 0.09 0.15 -0.42 -0.55 8.40 7.68 2l0aA13 ASP 49 HA 0.13 0.28 0.95 -0.75 4.63 5.23 2l0aA13 ASP 49 HB2 0.25 0.04 0.13 -0.04 2.71 3.09 2l0aA13 ASP 49 HB3 0.21 -0.08 0.04 -0.04 2.70 2.83 2l0aA13 PRO 50 HA 0.48 0.10 0.28 -0.51 4.44 4.79 2l0aA13 PRO 50 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 2l0aA13 PRO 50 HB3 0.16 0.04 0.09 -0.04 2.02 2.27 2l0aA13 PRO 50 HG2 0.07 0.01 0.01 -0.04 2.03 2.08 2l0aA13 PRO 50 HG3 0.08 0.06 0.06 -0.04 2.03 2.19 2l0aA13 PRO 50 HD2 0.12 0.07 0.24 -0.04 3.68 4.07 2l0aA13 PRO 50 HD3 0.14 0.23 0.11 -0.04 3.65 4.09 2l0aA13 ASN 51 H 0.13 -0.05 -0.76 -0.55 8.53 7.31 2l0aA13 ASN 51 HA -0.23 0.23 0.76 -0.75 4.76 4.77 2l0aA13 ASN 51 HB2 0.23 -0.04 -0.01 -0.04 2.88 3.02 2l0aA13 ASN 51 HB3 -0.19 0.01 0.02 -0.04 2.79 2.58 2l0aA13 ASN 51 HD21 0.15 -0.01 -0.02 -0.04 7.03 7.10 2l0aA13 ASN 51 HD22 0.05 0.01 -0.03 -0.04 7.74 7.74 2l0aA13 TRP 52 H 0.29 0.30 -0.15 -0.55 7.97 7.86 2l0aA13 TRP 52 HA -0.02 0.08 0.86 -0.75 4.62 4.79 2l0aA13 TRP 52 HB2 0.04 -0.04 0.09 -0.04 3.23 3.29 2l0aA13 TRP 52 HB3 0.02 -0.00 -0.04 -0.04 3.23 3.17 2l0aA13 TRP 52 HD1 0.02 -0.06 -0.16 -0.04 7.22 6.97 2l0aA13 TRP 52 HE1 0.01 0.01 -0.07 -0.04 10.20 10.10 2l0aA13 TRP 52 HE3 0.02 -0.03 -0.02 -0.04 7.59 7.53 2l0aA13 TRP 52 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 2l0aA13 TRP 52 HZ3 0.05 -0.05 -0.04 -0.04 7.13 7.05 2l0aA13 TRP 52 HH2 0.03 -0.02 -0.03 -0.04 7.19 7.13 2l0aA13 TRP 53 H -0.03 0.14 -0.06 -0.55 7.97 7.47 2l0aA13 TRP 53 HA -0.14 0.33 1.03 -0.75 4.62 5.08 2l0aA13 TRP 53 HB2 -0.94 0.01 0.04 -0.04 3.23 2.30 2l0aA13 TRP 53 HB3 -0.56 -0.03 -0.12 -0.04 3.23 2.49 2l0aA13 TRP 53 HD1 -0.09 0.12 -0.68 -0.04 7.22 6.53 2l0aA13 TRP 53 HE1 -0.05 -0.03 -0.27 -0.04 10.20 9.81 2l0aA13 TRP 53 HE3 0.09 -0.05 -0.13 -0.04 7.59 7.46 2l0aA13 TRP 53 HZ2 -0.02 0.02 -0.05 -0.04 7.44 7.35 2l0aA13 TRP 53 HZ3 0.05 -0.06 -0.15 -0.04 7.13 6.94 2l0aA13 TRP 53 HH2 -0.00 -0.02 -0.06 -0.04 7.19 7.07 2l0aA13 LYS 54 H -0.00 0.69 0.23 -0.55 8.42 8.78 2l0aA13 LYS 54 HA 0.16 0.25 0.95 -0.75 4.32 4.92 2l0aA13 LYS 54 HB2 0.09 0.01 -0.03 -0.04 1.87 1.90 2l0aA13 LYS 54 HB3 0.05 -0.14 0.22 -0.04 1.79 1.89 2l0aA13 LYS 54 HG2 0.10 0.01 -0.17 -0.04 1.46 1.36 2l0aA13 LYS 54 HG3 0.14 0.01 -0.21 -0.04 1.46 1.36 2l0aA13 LYS 54 HD2 0.06 -0.01 -0.06 -0.04 1.69 1.64 2l0aA13 LYS 54 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 2l0aA13 LYS 54 HE2 0.06 0.01 -0.09 -0.04 2.99 2.92 2l0aA13 LYS 54 HE3 0.08 0.03 -0.10 -0.04 2.99 2.95 2l0aA13 GLY 55 H 0.45 0.73 0.32 -0.55 8.43 9.38 2l0aA13 GLY 55 HA2 0.21 0.08 1.01 -0.51 4.01 4.81 2l0aA13 GLY 55 HA3 0.43 -0.01 0.14 -0.51 4.01 4.06 2l0aA13 GLU 56 H 0.08 0.50 0.26 -0.55 8.60 8.90 2l0aA13 GLU 56 HA 0.09 0.16 1.05 -0.75 4.29 4.83 2l0aA13 GLU 56 HB2 0.12 -0.01 -0.02 -0.04 2.09 2.15 2l0aA13 GLU 56 HB3 0.12 0.00 0.19 -0.04 1.99 2.26 2l0aA13 GLU 56 HG2 0.10 0.02 -0.19 -0.04 2.34 2.23 2l0aA13 GLU 56 HG3 0.08 0.00 0.02 -0.04 2.34 2.40 2l0aA13 THR 57 H 0.05 0.58 0.31 -0.55 8.28 8.68 2l0aA13 THR 57 HA 0.00 0.20 0.85 -0.75 4.39 4.69 2l0aA13 THR 57 HB -0.02 -0.09 0.19 -0.04 4.32 4.36 2l0aA13 THR 57 HG23 -0.29 0.02 -0.26 -0.04 1.22 0.65 2l0aA13 HIS 58 H 0.11 0.19 0.18 -0.55 8.41 8.35 2l0aA13 HIS 58 HA 0.03 0.18 0.64 -0.75 4.63 4.72 2l0aA13 HIS 58 HB2 0.02 0.01 0.13 -0.04 3.26 3.38 2l0aA13 HIS 58 HB3 0.02 -0.01 0.08 -0.04 3.20 3.24 2l0aA13 HIS 58 HD2 0.03 0.02 0.07 -0.04 6.97 7.04 2l0aA13 HIS 58 HE1 0.01 -0.00 0.02 -0.04 7.75 7.74 2l0aA13 GLN 59 H 0.05 -0.08 -0.26 -0.55 8.47 7.64 2l0aA13 GLN 59 HA -0.05 0.17 0.78 -0.75 4.36 4.51 2l0aA13 GLN 59 HB2 0.09 -0.03 0.05 -0.04 2.15 2.22 2l0aA13 GLN 59 HB3 0.07 0.07 0.07 -0.04 2.02 2.19 2l0aA13 GLN 59 HG2 0.08 -0.14 -0.01 -0.04 2.40 2.29 2l0aA13 GLN 59 HG3 0.11 0.04 0.08 -0.04 2.39 2.59 2l0aA13 GLN 59 HE21 0.03 -0.09 -0.33 -0.04 6.97 6.53 2l0aA13 GLN 59 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2l0aA13 GLY 60 H 0.04 0.00 -0.09 -0.55 8.43 7.84 2l0aA13 GLY 60 HA2 0.03 0.09 0.26 -0.51 4.01 3.89 2l0aA13 GLY 60 HA3 0.06 0.14 0.50 -0.51 4.01 4.20 2l0aA13 ILE 61 H 0.07 0.23 0.18 -0.55 8.25 8.18 2l0aA13 ILE 61 HA 0.11 0.23 1.11 -0.75 4.18 4.88 2l0aA13 ILE 61 HB 0.06 -0.02 0.14 -0.04 1.89 2.03 2l0aA13 ILE 61 HG12 0.07 -0.03 0.04 -0.04 1.49 1.53 2l0aA13 ILE 61 HG13 0.05 -0.08 -0.17 -0.04 1.21 0.97 2l0aA13 ILE 61 HG23 0.08 0.04 -0.07 -0.04 0.93 0.95 2l0aA13 ILE 61 HD13 0.02 0.01 -0.02 -0.04 0.88 0.86 2l0aA13 GLY 62 H 0.20 0.53 0.27 -0.55 8.43 8.89 2l0aA13 GLY 62 HA2 0.16 0.09 0.44 -0.51 4.01 4.19 2l0aA13 GLY 62 HA3 0.21 0.11 0.05 -0.51 4.01 3.86 2l0aA13 LEU 63 H 0.25 0.80 0.45 -0.55 8.37 9.32 2l0aA13 LEU 63 HA 0.23 0.27 0.86 -0.75 4.35 4.95 2l0aA13 LEU 63 HB2 0.35 -0.01 0.04 -0.04 1.64 1.98 2l0aA13 LEU 63 HB3 0.42 -0.06 0.06 -0.04 1.64 2.02 2l0aA13 LEU 63 HG 0.18 0.03 0.02 -0.04 1.64 1.83 2l0aA13 LEU 63 HD13 0.19 -0.02 -0.04 -0.04 0.93 1.03 2l0aA13 LEU 63 HD23 0.21 -0.01 -0.24 -0.04 0.89 0.81 2l0aA13 PHE 64 H -0.13 0.55 0.22 -0.55 8.34 8.42 2l0aA13 PHE 64 HA 0.19 0.08 0.46 -0.75 4.62 4.60 2l0aA13 PHE 64 HB2 -0.03 -0.08 0.12 -0.04 3.15 3.12 2l0aA13 PHE 64 HB3 0.36 0.15 0.07 -0.04 3.06 3.60 2l0aA13 PHE 64 HD2 -0.11 -0.05 -0.16 -0.04 7.28 6.91 2l0aA13 PHE 64 HE2 0.13 -0.04 -0.15 -0.04 7.38 7.28 2l0aA13 PHE 64 HZ 0.27 -0.01 -0.23 -0.04 7.32 7.31 2l0aA13 PRO 65 HA -0.48 0.14 0.44 -0.51 4.44 4.04 2l0aA13 PRO 65 HB2 -0.86 0.07 0.07 -0.04 2.28 1.52 2l0aA13 PRO 65 HB3 -1.50 0.06 0.24 -0.04 2.02 0.78 2l0aA13 PRO 65 HG2 -0.32 0.03 0.03 -0.04 2.03 1.72 2l0aA13 PRO 65 HG3 -0.75 0.03 0.04 -0.04 2.03 1.31 2l0aA13 PRO 65 HD2 0.10 0.10 0.06 -0.04 3.68 3.90 2l0aA13 PRO 65 HD3 0.07 0.08 0.03 -0.04 3.65 3.79 2l0aA13 SER 66 H -0.13 0.02 -0.33 -0.55 8.46 7.47 2l0aA13 SER 66 HA -0.26 0.09 0.32 -0.75 4.49 3.89 2l0aA13 SER 66 HB2 -0.68 -0.03 0.02 -0.04 3.95 3.22 2l0aA13 SER 66 HB3 -0.03 -0.05 -0.10 -0.04 3.93 3.71 2l0aA13 ASN 67 H -0.25 0.15 -0.50 -0.55 8.53 7.38 2l0aA13 ASN 67 HA -0.41 -0.05 0.33 -0.75 4.76 3.87 2l0aA13 ASN 67 HB2 -0.41 0.14 -0.10 -0.04 2.88 2.47 2l0aA13 ASN 67 HB3 -0.22 0.14 0.18 -0.04 2.79 2.84 2l0aA13 ASN 67 HD21 -0.40 0.11 0.05 -0.04 7.03 6.75 2l0aA13 ASN 67 HD22 -0.41 -0.06 0.03 -0.04 7.74 7.26 2l0aA13 PHE 68 H -0.73 0.09 0.00 -0.55 8.34 7.15 2l0aA13 PHE 68 HA 0.12 0.27 0.77 -0.75 4.62 5.02 2l0aA13 PHE 68 HB2 0.19 -0.09 0.19 -0.04 3.15 3.40 2l0aA13 PHE 68 HB3 0.06 0.10 -0.15 -0.04 3.06 3.03 2l0aA13 PHE 68 HD2 -0.06 0.00 -0.20 -0.04 7.28 6.98 2l0aA13 PHE 68 HE2 -0.25 -0.06 -0.08 -0.04 7.38 6.96 2l0aA13 PHE 68 HZ -0.11 0.09 -0.02 -0.04 7.32 7.24 2l0aA13 VAL 69 H -0.14 0.20 -0.03 -0.55 8.24 7.72 2l0aA13 VAL 69 HA 0.03 0.15 1.01 -0.75 4.13 4.57 2l0aA13 VAL 69 HB 0.06 0.00 -0.24 -0.04 2.12 1.90 2l0aA13 VAL 69 HG13 -0.19 -0.04 -0.28 -0.04 0.97 0.42 2l0aA13 VAL 69 HG23 0.17 -0.02 -0.16 -0.04 0.95 0.90 2l0aA13 THR 70 H 0.04 0.62 0.25 -0.55 8.28 8.65 2l0aA13 THR 70 HA 0.07 0.12 0.70 -0.75 4.39 4.52 2l0aA13 THR 70 HB -0.00 0.07 -0.16 -0.04 4.32 4.19 2l0aA13 THR 70 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 2l0aA13 ALA 71 H 0.10 0.17 0.14 -0.55 8.40 8.27 2l0aA13 ALA 71 HA 0.06 0.14 0.80 -0.75 4.34 4.58 2l0aA13 ALA 71 HB3 0.08 0.02 0.11 -0.04 1.41 1.57 2l0aA13 ASP 72 H 0.02 0.19 0.16 -0.55 8.40 8.23 2l0aA13 ASP 72 HA 0.01 0.14 0.18 -0.75 4.63 4.21 2l0aA13 ASP 72 HB2 0.01 0.03 0.06 -0.04 2.71 2.76 2l0aA13 ASP 72 HB3 0.01 0.02 0.04 -0.04 2.70 2.73