============================================================================= 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 -40.824 9.382 11.064 -99.200 -91.000 HIS 4 0.900 -40.782 3.761 7.457 -99.200 -91.000 HIS 5 0.900 -34.480 -0.282 10.283 -99.200 -91.000 HIS 6 0.900 -30.890 2.969 3.878 -99.200 -91.000 HIS 7 0.900 -34.576 -6.338 6.562 -99.200 -91.000 HIS 8 0.900 -28.098 -3.140 3.880 -99.200 -91.000 HIS 10 0.900 -24.261 -9.752 1.220 -99.200 -91.000 HIS 13 0.900 -16.559 -5.901 1.572 -99.200 -91.000 HIS 15 0.900 -14.965 -6.508 -8.157 -99.200 -91.000 TYR 24 0.840 8.020 -0.650 9.580 -99.200 -91.000 PHE 26 1.000 6.776 5.899 1.162 -99.200 -91.000 PHE 36 1.000 -0.354 2.260 2.334 -99.200 -91.000 TRP 52 1.040 7.445 -4.528 -7.964 -99.200 -91.000 TRP6 52 1.020 7.488 -2.345 -8.857 -99.200 -91.000 TRP 53 1.040 1.317 -7.821 -3.070 -99.200 -91.000 TRP6 53 1.020 1.264 -8.202 -0.743 -99.200 -91.000 HIS 58 0.900 -12.089 8.212 1.974 -99.200 -91.000 PHE 64 1.000 0.815 -2.066 -1.032 -99.200 -91.000 PHE 68 1.000 5.045 1.609 2.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2l0aA19 MET 1 HA -0.27 -0.02 0.20 -0.75 4.52 3.68 2l0aA19 MET 1 HB2 -0.07 0.02 0.06 -0.04 2.15 2.11 2l0aA19 MET 1 HB3 -0.09 -0.10 0.11 -0.04 2.03 1.90 2l0aA19 MET 1 HG2 -0.11 -0.01 -0.17 -0.04 2.63 2.30 2l0aA19 MET 1 HG3 -0.09 0.00 -0.00 -0.04 2.56 2.43 2l0aA19 MET 1 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.02 2l0aA19 GLY 2 H -0.13 0.15 0.05 -0.55 8.43 7.94 2l0aA19 GLY 2 HA2 -0.16 -0.00 0.50 -0.51 4.01 3.84 2l0aA19 GLY 2 HA3 -0.08 0.03 0.41 -0.51 4.01 3.86 2l0aA19 HIS 3 H -0.45 0.44 0.34 -0.55 8.41 8.19 2l0aA19 HIS 3 HA -0.09 0.08 0.38 -0.75 4.63 4.25 2l0aA19 HIS 3 HB2 -0.48 -0.04 0.07 -0.04 3.26 2.77 2l0aA19 HIS 3 HB3 -0.22 -0.04 0.09 -0.04 3.20 2.99 2l0aA19 HIS 3 HD2 -0.06 -0.01 -0.14 -0.04 6.97 6.71 2l0aA19 HIS 3 HE1 -0.05 -0.06 0.04 -0.04 7.75 7.64 2l0aA19 HIS 4 H -0.06 0.02 -0.19 -0.55 8.41 7.63 2l0aA19 HIS 4 HA 0.11 0.21 0.87 -0.75 4.63 5.07 2l0aA19 HIS 4 HB2 -0.04 -0.03 -0.01 -0.04 3.26 3.15 2l0aA19 HIS 4 HB3 -0.07 0.00 0.07 -0.04 3.20 3.15 2l0aA19 HIS 4 HD2 0.04 0.09 -0.05 -0.04 6.97 7.00 2l0aA19 HIS 4 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.71 2l0aA19 HIS 5 H -0.09 0.20 0.14 -0.55 8.41 8.11 2l0aA19 HIS 5 HA -0.13 0.15 0.84 -0.75 4.63 4.75 2l0aA19 HIS 5 HB2 -0.00 0.02 0.02 -0.04 3.26 3.26 2l0aA19 HIS 5 HB3 0.00 0.10 -0.21 -0.04 3.20 3.04 2l0aA19 HIS 5 HD2 0.06 0.04 -0.03 -0.04 6.97 7.00 2l0aA19 HIS 5 HE1 0.05 -0.03 -0.05 -0.04 7.75 7.67 2l0aA19 HIS 6 H -0.02 0.13 0.13 -0.55 8.41 8.11 2l0aA19 HIS 6 HA -0.01 0.04 0.45 -0.75 4.63 4.36 2l0aA19 HIS 6 HB2 -0.03 0.01 0.10 -0.04 3.26 3.30 2l0aA19 HIS 6 HB3 0.09 0.03 -0.00 -0.04 3.20 3.27 2l0aA19 HIS 6 HD2 0.07 0.01 -0.01 -0.04 6.97 7.00 2l0aA19 HIS 6 HE1 0.04 0.02 0.02 -0.04 7.75 7.79 2l0aA19 HIS 7 H 0.10 0.14 0.16 -0.55 8.41 8.27 2l0aA19 HIS 7 HA -0.11 0.15 0.77 -0.75 4.63 4.68 2l0aA19 HIS 7 HB2 -0.16 0.08 0.01 -0.04 3.26 3.16 2l0aA19 HIS 7 HB3 -0.05 -0.02 0.20 -0.04 3.20 3.29 2l0aA19 HIS 7 HD2 0.01 -0.01 -0.12 -0.04 6.97 6.80 2l0aA19 HIS 7 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 2l0aA19 HIS 8 H -0.38 0.25 0.01 -0.55 8.41 7.75 2l0aA19 HIS 8 HA -0.07 0.03 0.35 -0.75 4.63 4.19 2l0aA19 HIS 8 HB2 0.04 -0.02 -0.05 -0.04 3.26 3.19 2l0aA19 HIS 8 HB3 0.04 0.18 0.12 -0.04 3.20 3.49 2l0aA19 HIS 8 HD2 0.07 0.05 -0.28 -0.04 6.97 6.77 2l0aA19 HIS 8 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.68 2l0aA19 SER 9 H -0.05 0.17 0.04 -0.55 8.46 8.08 2l0aA19 SER 9 HA 0.03 0.17 0.91 -0.75 4.49 4.84 2l0aA19 SER 9 HB2 -0.01 -0.00 0.20 -0.04 3.95 4.10 2l0aA19 SER 9 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2l0aA19 HIS 10 H 0.09 0.32 -0.02 -0.55 8.41 8.26 2l0aA19 HIS 10 HA -0.00 0.08 0.58 -0.75 4.63 4.53 2l0aA19 HIS 10 HB2 0.00 0.14 -0.21 -0.04 3.26 3.16 2l0aA19 HIS 10 HB3 -0.01 -0.04 -0.27 -0.04 3.20 2.85 2l0aA19 HIS 10 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.93 2l0aA19 HIS 10 HE1 -0.04 -0.04 -0.14 -0.04 7.75 7.49 2l0aA19 MET 11 H -0.25 0.17 0.06 -0.55 8.47 7.90 2l0aA19 MET 11 HA -0.23 0.08 0.52 -0.75 4.52 4.12 2l0aA19 MET 11 HB2 -0.11 -0.00 0.13 -0.04 2.15 2.12 2l0aA19 MET 11 HB3 -0.21 0.02 0.21 -0.04 2.03 2.00 2l0aA19 MET 11 HG2 -0.00 0.01 0.00 -0.04 2.63 2.60 2l0aA19 MET 11 HG3 -0.01 0.01 -0.14 -0.04 2.56 2.38 2l0aA19 MET 11 HE3 0.12 0.01 -0.05 -0.04 2.10 2.13 2l0aA19 ASN 12 H -0.33 0.32 0.24 -0.55 8.53 8.22 2l0aA19 ASN 12 HA -0.23 0.02 0.22 -0.75 4.76 4.02 2l0aA19 ASN 12 HB2 -0.17 0.07 0.10 -0.04 2.88 2.85 2l0aA19 ASN 12 HB3 -0.26 -0.01 0.22 -0.04 2.79 2.70 2l0aA19 ASN 12 HD21 -0.18 0.00 0.05 -0.04 7.03 6.86 2l0aA19 ASN 12 HD22 -0.10 -0.02 -0.06 -0.04 7.74 7.52 2l0aA19 HIS 13 H -0.12 0.54 0.32 -0.55 8.41 8.60 2l0aA19 HIS 13 HA -0.04 0.02 0.45 -0.75 4.63 4.31 2l0aA19 HIS 13 HB2 -0.06 0.03 -0.09 -0.04 3.26 3.11 2l0aA19 HIS 13 HB3 -0.02 -0.04 -0.30 -0.04 3.20 2.80 2l0aA19 HIS 13 HD2 -0.02 -0.06 0.10 -0.04 6.97 6.94 2l0aA19 HIS 13 HE1 -0.04 -0.03 -0.07 -0.04 7.75 7.57 2l0aA19 GLN 14 H 0.03 0.11 0.05 -0.55 8.47 8.11 2l0aA19 GLN 14 HA 0.01 0.22 0.87 -0.75 4.36 4.70 2l0aA19 GLN 14 HB2 -0.20 -0.03 0.08 -0.04 2.15 1.95 2l0aA19 GLN 14 HB3 -0.16 0.03 0.03 -0.04 2.02 1.89 2l0aA19 GLN 14 HG2 -0.01 0.06 -0.05 -0.04 2.40 2.35 2l0aA19 GLN 14 HG3 -0.04 -0.04 -0.06 -0.04 2.39 2.21 2l0aA19 GLN 14 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 2l0aA19 GLN 14 HE22 -0.04 0.00 -0.02 -0.04 7.69 7.59 2l0aA19 HIS 15 H -0.02 0.04 0.03 -0.55 8.41 7.92 2l0aA19 HIS 15 HA -0.01 0.23 0.83 -0.75 4.63 4.93 2l0aA19 HIS 15 HB2 -0.00 -0.02 0.19 -0.04 3.26 3.38 2l0aA19 HIS 15 HB3 -0.03 0.03 0.06 -0.04 3.20 3.22 2l0aA19 HIS 15 HD2 0.00 -0.00 0.00 -0.04 6.97 6.93 2l0aA19 HIS 15 HE1 0.00 0.02 -0.04 -0.04 7.75 7.68 2l0aA19 GLU 16 H 0.05 0.29 -0.26 -0.55 8.60 8.14 2l0aA19 GLU 16 HA -0.19 0.15 0.73 -0.75 4.29 4.23 2l0aA19 GLU 16 HB2 0.02 0.02 -0.09 -0.04 2.09 1.99 2l0aA19 GLU 16 HB3 -0.01 0.00 0.12 -0.04 1.99 2.06 2l0aA19 GLU 16 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2l0aA19 GLU 16 HG3 -0.08 0.04 -0.14 -0.04 2.34 2.12 2l0aA19 ALA 17 H -0.10 0.25 -0.10 -0.55 8.40 7.91 2l0aA19 ALA 17 HA -0.09 0.10 0.59 -0.75 4.34 4.19 2l0aA19 ALA 17 HB3 -0.09 0.05 -0.07 -0.04 1.41 1.26 2l0aA19 ARG 18 H -0.13 0.13 0.13 -0.55 8.46 8.04 2l0aA19 ARG 18 HA -0.11 0.05 0.36 -0.75 4.34 3.89 2l0aA19 ARG 18 HB2 -0.17 0.00 0.06 -0.04 1.90 1.75 2l0aA19 ARG 18 HB3 -0.15 0.01 0.11 -0.04 1.80 1.73 2l0aA19 ARG 18 HG2 -0.26 0.14 0.09 -0.04 1.67 1.60 2l0aA19 ARG 18 HG3 -0.34 -0.06 -0.22 -0.04 1.67 1.01 2l0aA19 ARG 18 HD2 -0.71 -0.03 -0.10 -0.04 3.22 2.34 2l0aA19 ARG 18 HD3 -0.33 -0.00 -0.06 -0.04 3.22 2.79 2l0aA19 LYS 19 H -0.10 0.14 0.20 -0.55 8.42 8.11 2l0aA19 LYS 19 HA -0.09 0.23 1.09 -0.75 4.32 4.79 2l0aA19 LYS 19 HB2 -0.06 -0.05 0.02 -0.04 1.87 1.73 2l0aA19 LYS 19 HB3 -0.07 0.01 -0.12 -0.04 1.79 1.57 2l0aA19 LYS 19 HG2 -0.09 -0.00 -0.22 -0.04 1.46 1.10 2l0aA19 LYS 19 HG3 -0.10 0.09 -0.17 -0.04 1.46 1.24 2l0aA19 LYS 19 HD2 -0.06 -0.04 -0.07 -0.04 1.69 1.48 2l0aA19 LYS 19 HD3 -0.06 -0.01 -0.12 -0.04 1.68 1.45 2l0aA19 LYS 19 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.78 2l0aA19 LYS 19 HE3 -0.15 0.00 -0.05 -0.04 2.99 2.75 2l0aA19 VAL 20 H -0.07 0.73 0.35 -0.55 8.24 8.70 2l0aA19 VAL 20 HA 0.01 0.15 1.01 -0.75 4.13 4.55 2l0aA19 VAL 20 HB 0.14 0.09 -0.01 -0.04 2.12 2.30 2l0aA19 VAL 20 HG13 0.16 -0.02 -0.28 -0.04 0.97 0.80 2l0aA19 VAL 20 HG23 0.09 0.00 -0.09 -0.04 0.95 0.91 2l0aA19 ARG 21 H 0.01 0.62 0.36 -0.55 8.46 8.89 2l0aA19 ARG 21 HA -0.05 0.23 0.94 -0.75 4.34 4.70 2l0aA19 ARG 21 HB2 -0.02 -0.01 0.01 -0.04 1.90 1.83 2l0aA19 ARG 21 HB3 -0.01 -0.04 0.09 -0.04 1.80 1.81 2l0aA19 ARG 21 HG2 -0.02 0.04 -0.38 -0.04 1.67 1.28 2l0aA19 ARG 21 HG3 -0.02 0.10 -0.09 -0.04 1.67 1.62 2l0aA19 ARG 21 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2l0aA19 ARG 21 HD3 -0.02 -0.04 -0.08 -0.04 3.22 3.04 2l0aA19 ALA 22 H -0.03 0.75 0.25 -0.55 8.40 8.81 2l0aA19 ALA 22 HA 0.13 0.00 0.63 -0.75 4.34 4.35 2l0aA19 ALA 22 HB3 0.20 -0.00 0.02 -0.04 1.41 1.59 2l0aA19 ILE 23 H 0.02 0.39 0.43 -0.55 8.25 8.54 2l0aA19 ILE 23 HA -0.11 0.12 0.83 -0.75 4.18 4.27 2l0aA19 ILE 23 HB -0.49 -0.02 0.04 -0.04 1.89 1.38 2l0aA19 ILE 23 HG12 -0.15 -0.03 -0.14 -0.04 1.49 1.13 2l0aA19 ILE 23 HG13 -0.94 0.04 -0.17 -0.04 1.21 0.10 2l0aA19 ILE 23 HG23 -0.11 0.02 -0.14 -0.04 0.93 0.66 2l0aA19 ILE 23 HD13 -0.21 -0.00 -0.17 -0.04 0.88 0.46 2l0aA19 TYR 24 H 0.10 0.39 0.21 -0.55 8.29 8.44 2l0aA19 TYR 24 HA 0.04 0.13 0.95 -0.75 4.56 4.92 2l0aA19 TYR 24 HB2 0.13 -0.01 0.13 -0.04 3.06 3.28 2l0aA19 TYR 24 HB3 0.01 0.04 0.05 -0.04 2.98 3.05 2l0aA19 TYR 24 HD2 0.07 -0.01 0.06 -0.04 7.15 7.24 2l0aA19 TYR 24 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 2l0aA19 ASP 25 H 0.13 0.14 0.14 -0.55 8.40 8.26 2l0aA19 ASP 25 HA 0.01 -0.02 0.51 -0.75 4.63 4.37 2l0aA19 ASP 25 HB2 0.03 -0.00 0.15 -0.04 2.71 2.86 2l0aA19 ASP 25 HB3 0.01 0.05 0.11 -0.04 2.70 2.83 2l0aA19 PHE 26 H -0.13 0.27 0.19 -0.55 8.34 8.11 2l0aA19 PHE 26 HA -0.29 0.02 0.51 -0.75 4.62 4.10 2l0aA19 PHE 26 HB2 -0.79 0.18 -0.23 -0.04 3.15 2.26 2l0aA19 PHE 26 HB3 -1.34 0.01 -0.05 -0.04 3.06 1.64 2l0aA19 PHE 26 HD2 -0.38 0.04 -0.12 -0.04 7.28 6.78 2l0aA19 PHE 26 HE2 -0.05 -0.09 -0.07 -0.04 7.38 7.14 2l0aA19 PHE 26 HZ -0.03 -0.12 0.04 -0.04 7.32 7.16 2l0aA19 GLU 27 H -0.59 0.15 0.08 -0.55 8.60 7.70 2l0aA19 GLU 27 HA -0.31 0.08 0.89 -0.75 4.29 4.20 2l0aA19 GLU 27 HB2 -0.32 0.01 0.03 -0.04 2.09 1.77 2l0aA19 GLU 27 HB3 -0.22 0.07 -0.06 -0.04 1.99 1.75 2l0aA19 GLU 27 HG2 -0.14 -0.00 -0.06 -0.04 2.34 2.10 2l0aA19 GLU 27 HG3 -0.17 -0.04 -0.09 -0.04 2.34 1.99 2l0aA19 ALA 28 H -0.18 0.07 -0.05 -0.55 8.40 7.69 2l0aA19 ALA 28 HA 0.06 -0.05 0.07 -0.75 4.34 3.67 2l0aA19 ALA 28 HB3 0.02 0.07 -0.18 -0.04 1.41 1.28 2l0aA19 ALA 29 H 0.13 0.08 0.16 -0.55 8.40 8.22 2l0aA19 ALA 29 HA -0.08 0.13 0.55 -0.75 4.34 4.18 2l0aA19 ALA 29 HB3 0.18 -0.01 0.10 -0.04 1.41 1.64 2l0aA19 GLU 30 H 0.09 0.04 -0.06 -0.55 8.60 8.13 2l0aA19 GLU 30 HA 0.03 0.27 0.74 -0.75 4.29 4.58 2l0aA19 GLU 30 HB2 0.08 -0.07 0.05 -0.04 2.09 2.11 2l0aA19 GLU 30 HB3 0.06 -0.05 0.11 -0.04 1.99 2.07 2l0aA19 GLU 30 HG2 0.04 0.11 0.00 -0.04 2.34 2.46 2l0aA19 GLU 30 HG3 0.06 -0.04 -0.34 -0.04 2.34 1.98 2l0aA19 ASP 31 H 0.04 0.20 0.11 -0.55 8.40 8.21 2l0aA19 ASP 31 HA 0.04 0.16 0.40 -0.75 4.63 4.48 2l0aA19 ASP 31 HB2 0.04 0.07 0.11 -0.04 2.71 2.88 2l0aA19 ASP 31 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 2l0aA19 ASN 32 H 0.07 -0.07 -0.45 -0.55 8.53 7.54 2l0aA19 ASN 32 HA 0.10 0.13 0.59 -0.75 4.76 4.83 2l0aA19 ASN 32 HB2 0.10 0.00 0.06 -0.04 2.88 3.00 2l0aA19 ASN 32 HB3 0.11 -0.05 0.00 -0.04 2.79 2.81 2l0aA19 ASN 32 HD21 0.19 -0.01 -0.06 -0.04 7.03 7.11 2l0aA19 ASN 32 HD22 0.36 -0.00 -0.04 -0.04 7.74 8.01 2l0aA19 GLU 33 H 0.11 0.25 -0.20 -0.55 8.60 8.21 2l0aA19 GLU 33 HA 0.16 0.21 0.56 -0.75 4.29 4.47 2l0aA19 GLU 33 HB2 0.18 -0.03 0.07 -0.04 2.09 2.27 2l0aA19 GLU 33 HB3 0.29 0.06 0.11 -0.04 1.99 2.42 2l0aA19 GLU 33 HG2 0.12 -0.09 0.04 -0.04 2.34 2.37 2l0aA19 GLU 33 HG3 0.21 -0.09 0.06 -0.04 2.34 2.48 2l0aA19 LEU 34 H 0.29 0.51 0.22 -0.55 8.37 8.84 2l0aA19 LEU 34 HA 0.19 0.19 0.64 -0.75 4.35 4.61 2l0aA19 LEU 34 HB2 0.42 -0.02 -0.39 -0.04 1.64 1.62 2l0aA19 LEU 34 HB3 0.59 -0.03 -0.20 -0.04 1.64 1.96 2l0aA19 LEU 34 HG 0.23 -0.05 -0.40 -0.04 1.64 1.38 2l0aA19 LEU 34 HD13 0.25 0.01 -0.28 -0.04 0.93 0.87 2l0aA19 LEU 34 HD23 0.31 -0.02 -0.32 -0.04 0.89 0.82 2l0aA19 THR 35 H 0.11 0.21 0.01 -0.55 8.28 8.06 2l0aA19 THR 35 HA -0.12 0.12 0.70 -0.75 4.39 4.34 2l0aA19 THR 35 HB 0.03 0.06 0.12 -0.04 4.32 4.49 2l0aA19 THR 35 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.04 2l0aA19 PHE 36 H -0.36 0.57 0.33 -0.55 8.34 8.33 2l0aA19 PHE 36 HA 0.02 0.01 0.35 -0.75 4.62 4.25 2l0aA19 PHE 36 HB2 0.02 -0.02 0.03 -0.04 3.15 3.14 2l0aA19 PHE 36 HB3 0.03 0.06 -0.02 -0.04 3.06 3.09 2l0aA19 PHE 36 HD2 0.05 0.04 -0.48 -0.04 7.28 6.84 2l0aA19 PHE 36 HE2 0.02 -0.03 -0.19 -0.04 7.38 7.13 2l0aA19 PHE 36 HZ -0.58 -0.07 -0.11 -0.04 7.32 6.52 2l0aA19 LYS 37 H 0.18 0.10 0.10 -0.55 8.42 8.26 2l0aA19 LYS 37 HA 0.04 0.06 0.76 -0.75 4.32 4.42 2l0aA19 LYS 37 HB2 0.05 0.06 0.01 -0.04 1.87 1.96 2l0aA19 LYS 37 HB3 0.03 -0.02 0.12 -0.04 1.79 1.87 2l0aA19 LYS 37 HG2 0.03 -0.03 -0.08 -0.04 1.46 1.34 2l0aA19 LYS 37 HG3 0.01 0.06 -0.04 -0.04 1.46 1.45 2l0aA19 LYS 37 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.53 2l0aA19 LYS 37 HD3 -0.04 0.04 -0.50 -0.04 1.68 1.14 2l0aA19 LYS 37 HE2 -0.08 -0.02 -0.17 -0.04 2.99 2.67 2l0aA19 LYS 37 HE3 -0.03 0.01 -0.15 -0.04 2.99 2.78 2l0aA19 ALA 38 H 0.06 0.05 0.06 -0.55 8.40 8.02 2l0aA19 ALA 38 HA 0.10 0.09 0.09 -0.75 4.34 3.86 2l0aA19 ALA 38 HB3 0.05 0.01 -0.12 -0.04 1.41 1.30 2l0aA19 GLY 39 H 0.03 0.74 0.22 -0.55 8.43 8.88 2l0aA19 GLY 39 HA2 0.00 0.02 0.38 -0.51 4.01 3.91 2l0aA19 GLY 39 HA3 0.01 0.13 0.76 -0.51 4.01 4.40 2l0aA19 GLU 40 H 0.05 0.29 -0.38 -0.55 8.60 8.00 2l0aA19 GLU 40 HA -0.01 0.05 0.42 -0.75 4.29 3.99 2l0aA19 GLU 40 HB2 0.08 0.27 0.10 -0.04 2.09 2.50 2l0aA19 GLU 40 HB3 -0.04 -0.01 -0.07 -0.04 1.99 1.82 2l0aA19 GLU 40 HG2 0.08 -0.12 0.04 -0.04 2.34 2.30 2l0aA19 GLU 40 HG3 0.02 0.01 0.04 -0.04 2.34 2.36 2l0aA19 ILE 41 H -0.05 0.13 0.18 -0.55 8.25 7.96 2l0aA19 ILE 41 HA -0.09 0.25 0.99 -0.75 4.18 4.57 2l0aA19 ILE 41 HB -0.05 -0.04 0.18 -0.04 1.89 1.94 2l0aA19 ILE 41 HG12 -0.03 0.01 0.02 -0.04 1.49 1.45 2l0aA19 ILE 41 HG13 -0.03 -0.01 -0.00 -0.04 1.21 1.13 2l0aA19 ILE 41 HG23 -0.06 0.00 -0.20 -0.04 0.93 0.64 2l0aA19 ILE 41 HD13 -0.03 0.02 -0.13 -0.04 0.88 0.69 2l0aA19 ILE 42 H -0.21 0.69 0.30 -0.55 8.25 8.48 2l0aA19 ILE 42 HA -0.24 0.12 0.72 -0.75 4.18 4.03 2l0aA19 ILE 42 HB -0.45 -0.03 0.02 -0.04 1.89 1.39 2l0aA19 ILE 42 HG12 -2.40 0.01 -0.18 -0.04 1.49 -1.13 2l0aA19 ILE 42 HG13 -0.95 -0.01 -0.24 -0.04 1.21 -0.04 2l0aA19 ILE 42 HG23 -0.37 -0.00 -0.34 -0.04 0.93 0.17 2l0aA19 ILE 42 HD13 -0.55 -0.02 -0.20 -0.04 0.88 0.07 2l0aA19 THR 43 H -0.09 0.35 0.23 -0.55 8.28 8.22 2l0aA19 THR 43 HA -0.08 0.21 0.85 -0.75 4.39 4.61 2l0aA19 THR 43 HB -0.04 0.00 0.27 -0.04 4.32 4.51 2l0aA19 THR 43 HG23 -0.09 0.03 -0.20 -0.04 1.22 0.93 2l0aA19 VAL 44 H -0.08 0.51 0.17 -0.55 8.24 8.29 2l0aA19 VAL 44 HA 0.08 -0.03 0.67 -0.75 4.13 4.10 2l0aA19 VAL 44 HB 0.25 -0.05 -0.21 -0.04 2.12 2.07 2l0aA19 VAL 44 HG13 -0.41 0.01 -0.08 -0.04 0.97 0.45 2l0aA19 VAL 44 HG23 -0.29 -0.01 -0.37 -0.04 0.95 0.24 2l0aA19 LEU 45 H 0.01 0.31 0.45 -0.55 8.37 8.58 2l0aA19 LEU 45 HA -0.08 0.04 0.40 -0.75 4.35 3.95 2l0aA19 LEU 45 HB2 -0.01 0.04 0.09 -0.04 1.64 1.71 2l0aA19 LEU 45 HB3 -0.06 -0.03 0.04 -0.04 1.64 1.55 2l0aA19 LEU 45 HG 0.00 0.01 0.12 -0.04 1.64 1.74 2l0aA19 LEU 45 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2l0aA19 LEU 45 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 2l0aA19 ASP 46 H -0.02 0.52 0.13 -0.55 8.40 8.48 2l0aA19 ASP 46 HA -0.05 0.20 0.94 -0.75 4.63 4.96 2l0aA19 ASP 46 HB2 -0.01 0.03 -0.10 -0.04 2.71 2.59 2l0aA19 ASP 46 HB3 0.03 -0.06 0.15 -0.04 2.70 2.78 2l0aA19 ASP 47 H -0.07 0.25 0.06 -0.55 8.40 8.08 2l0aA19 ASP 47 HA 0.08 0.09 0.86 -0.75 4.63 4.91 2l0aA19 ASP 47 HB2 -0.37 0.01 -0.04 -0.04 2.71 2.27 2l0aA19 ASP 47 HB3 -0.10 0.01 0.12 -0.04 2.70 2.69 2l0aA19 SER 48 H 0.24 0.36 0.19 -0.55 8.46 8.71 2l0aA19 SER 48 HA 0.06 0.17 0.85 -0.75 4.49 4.82 2l0aA19 SER 48 HB2 0.13 0.03 0.17 -0.04 3.95 4.24 2l0aA19 SER 48 HB3 0.02 -0.02 0.01 -0.04 3.93 3.90 2l0aA19 ASP 49 H 0.23 0.42 0.28 -0.55 8.40 8.77 2l0aA19 ASP 49 HA 0.09 0.29 0.88 -0.75 4.63 5.14 2l0aA19 ASP 49 HB2 0.25 -0.12 0.15 -0.04 2.71 2.94 2l0aA19 ASP 49 HB3 0.12 0.01 0.11 -0.04 2.70 2.89 2l0aA19 PRO 50 HA 0.12 0.09 0.23 -0.51 4.44 4.36 2l0aA19 PRO 50 HB2 -0.04 0.07 -0.05 -0.04 2.28 2.22 2l0aA19 PRO 50 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 2l0aA19 PRO 50 HG2 0.02 -0.01 0.06 -0.04 2.03 2.07 2l0aA19 PRO 50 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 2l0aA19 PRO 50 HD2 0.06 0.08 0.24 -0.04 3.68 4.02 2l0aA19 PRO 50 HD3 0.07 0.19 0.15 -0.04 3.65 4.02 2l0aA19 ASN 51 H -0.01 -0.05 -0.46 -0.55 8.53 7.46 2l0aA19 ASN 51 HA -0.57 0.24 0.89 -0.75 4.76 4.56 2l0aA19 ASN 51 HB2 -0.04 -0.09 0.04 -0.04 2.88 2.74 2l0aA19 ASN 51 HB3 -0.38 0.19 0.10 -0.04 2.79 2.66 2l0aA19 ASN 51 HD21 -0.12 -0.02 -0.02 -0.04 7.03 6.84 2l0aA19 ASN 51 HD22 -0.18 0.08 0.01 -0.04 7.74 7.62 2l0aA19 TRP 52 H 0.15 -0.03 -0.14 -0.55 7.97 7.40 2l0aA19 TRP 52 HA -0.24 0.06 0.66 -0.75 4.62 4.35 2l0aA19 TRP 52 HB2 -0.06 -0.09 0.23 -0.04 3.23 3.27 2l0aA19 TRP 52 HB3 -0.06 0.04 0.04 -0.04 3.23 3.21 2l0aA19 TRP 52 HD1 -0.11 -0.10 -0.01 -0.04 7.22 6.95 2l0aA19 TRP 52 HE1 -0.07 0.04 -0.04 -0.04 10.20 10.09 2l0aA19 TRP 52 HE3 -0.04 0.01 -0.03 -0.04 7.59 7.49 2l0aA19 TRP 52 HZ2 -0.03 0.03 -0.04 -0.04 7.44 7.35 2l0aA19 TRP 52 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.05 2l0aA19 TRP 52 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.11 2l0aA19 TRP 53 H -0.39 0.24 0.12 -0.55 7.97 7.38 2l0aA19 TRP 53 HA -0.12 0.20 1.00 -0.75 4.62 4.95 2l0aA19 TRP 53 HB2 -1.00 -0.02 -0.01 -0.04 3.23 2.16 2l0aA19 TRP 53 HB3 -0.25 0.00 -0.14 -0.04 3.23 2.80 2l0aA19 TRP 53 HD1 -0.05 0.03 -0.24 -0.04 7.22 6.92 2l0aA19 TRP 53 HE1 -0.02 -0.02 -0.24 -0.04 10.20 9.88 2l0aA19 TRP 53 HE3 0.22 -0.06 -0.14 -0.04 7.59 7.56 2l0aA19 TRP 53 HZ2 -0.01 -0.01 -0.08 -0.04 7.44 7.31 2l0aA19 TRP 53 HZ3 0.09 -0.06 -0.17 -0.04 7.13 6.95 2l0aA19 TRP 53 HH2 0.01 -0.03 -0.10 -0.04 7.19 7.04 2l0aA19 LYS 54 H 0.11 0.74 0.28 -0.55 8.42 9.00 2l0aA19 LYS 54 HA 0.14 0.28 1.05 -0.75 4.32 5.03 2l0aA19 LYS 54 HB2 0.11 -0.03 0.00 -0.04 1.87 1.91 2l0aA19 LYS 54 HB3 0.07 -0.07 0.22 -0.04 1.79 1.97 2l0aA19 LYS 54 HG2 0.09 -0.00 -0.14 -0.04 1.46 1.36 2l0aA19 LYS 54 HG3 0.12 0.06 -0.05 -0.04 1.46 1.55 2l0aA19 LYS 54 HD2 0.07 -0.01 -0.05 -0.04 1.69 1.66 2l0aA19 LYS 54 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 2l0aA19 LYS 54 HE2 0.06 -0.00 -0.06 -0.04 2.99 2.94 2l0aA19 LYS 54 HE3 0.08 0.02 -0.07 -0.04 2.99 2.98 2l0aA19 GLY 55 H 0.30 0.56 0.31 -0.55 8.43 9.05 2l0aA19 GLY 55 HA2 0.11 -0.05 1.18 -0.51 4.01 4.74 2l0aA19 GLY 55 HA3 0.28 0.01 0.14 -0.51 4.01 3.93 2l0aA19 GLU 56 H 0.04 0.74 0.38 -0.55 8.60 9.22 2l0aA19 GLU 56 HA 0.07 0.19 1.10 -0.75 4.29 4.90 2l0aA19 GLU 56 HB2 0.04 -0.03 0.01 -0.04 2.09 2.07 2l0aA19 GLU 56 HB3 0.02 0.00 0.17 -0.04 1.99 2.14 2l0aA19 GLU 56 HG2 0.02 0.02 -0.20 -0.04 2.34 2.15 2l0aA19 GLU 56 HG3 0.03 0.03 0.04 -0.04 2.34 2.39 2l0aA19 THR 57 H 0.06 0.74 0.38 -0.55 8.28 8.92 2l0aA19 THR 57 HA 0.02 0.21 0.86 -0.75 4.39 4.72 2l0aA19 THR 57 HB 0.06 -0.08 0.22 -0.04 4.32 4.48 2l0aA19 THR 57 HG23 -0.07 0.02 -0.20 -0.04 1.22 0.94 2l0aA19 HIS 58 H 0.13 0.18 0.20 -0.55 8.41 8.37 2l0aA19 HIS 58 HA 0.02 0.16 0.61 -0.75 4.63 4.66 2l0aA19 HIS 58 HB2 0.01 0.01 0.15 -0.04 3.26 3.40 2l0aA19 HIS 58 HB3 0.02 -0.01 0.07 -0.04 3.20 3.24 2l0aA19 HIS 58 HD2 0.01 0.00 0.05 -0.04 6.97 6.99 2l0aA19 HIS 58 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 2l0aA19 GLN 59 H 0.12 -0.05 -0.21 -0.55 8.47 7.78 2l0aA19 GLN 59 HA 0.10 0.13 0.65 -0.75 4.36 4.50 2l0aA19 GLN 59 HB2 0.14 0.11 0.11 -0.04 2.15 2.46 2l0aA19 GLN 59 HB3 0.09 -0.01 0.07 -0.04 2.02 2.13 2l0aA19 GLN 59 HG2 0.13 -0.14 0.07 -0.04 2.40 2.42 2l0aA19 GLN 59 HG3 0.12 0.01 0.04 -0.04 2.39 2.52 2l0aA19 GLN 59 HE21 0.08 -0.05 -0.02 -0.04 6.97 6.93 2l0aA19 GLN 59 HE22 0.06 0.03 -0.04 -0.04 7.69 7.71 2l0aA19 GLY 60 H 0.08 0.04 -0.10 -0.55 8.43 7.90 2l0aA19 GLY 60 HA2 0.03 0.09 0.24 -0.51 4.01 3.86 2l0aA19 GLY 60 HA3 0.06 0.12 0.57 -0.51 4.01 4.25 2l0aA19 ILE 61 H 0.07 0.23 0.22 -0.55 8.25 8.21 2l0aA19 ILE 61 HA 0.11 0.22 1.09 -0.75 4.18 4.85 2l0aA19 ILE 61 HB 0.06 -0.02 0.13 -0.04 1.89 2.02 2l0aA19 ILE 61 HG12 0.05 0.02 0.04 -0.04 1.49 1.55 2l0aA19 ILE 61 HG13 0.04 -0.08 -0.20 -0.04 1.21 0.93 2l0aA19 ILE 61 HG23 0.08 0.05 -0.02 -0.04 0.93 0.99 2l0aA19 ILE 61 HD13 0.03 0.00 -0.01 -0.04 0.88 0.86 2l0aA19 GLY 62 H 0.18 0.47 0.29 -0.55 8.43 8.82 2l0aA19 GLY 62 HA2 0.14 0.07 0.35 -0.51 4.01 4.06 2l0aA19 GLY 62 HA3 0.17 0.17 0.19 -0.51 4.01 4.02 2l0aA19 LEU 63 H 0.17 0.74 0.40 -0.55 8.37 9.13 2l0aA19 LEU 63 HA 0.13 0.33 1.04 -0.75 4.35 5.09 2l0aA19 LEU 63 HB2 0.09 -0.01 0.02 -0.04 1.64 1.69 2l0aA19 LEU 63 HB3 -0.01 -0.08 0.11 -0.04 1.64 1.62 2l0aA19 LEU 63 HG 0.16 0.05 -0.05 -0.04 1.64 1.77 2l0aA19 LEU 63 HD13 0.40 -0.02 -0.04 -0.04 0.93 1.23 2l0aA19 LEU 63 HD23 0.16 0.00 -0.18 -0.04 0.89 0.83 2l0aA19 PHE 64 H -0.37 0.37 0.20 -0.55 8.34 8.00 2l0aA19 PHE 64 HA -0.12 0.08 0.52 -0.75 4.62 4.34 2l0aA19 PHE 64 HB2 -0.56 -0.10 0.19 -0.04 3.15 2.63 2l0aA19 PHE 64 HB3 0.16 0.13 0.05 -0.04 3.06 3.35 2l0aA19 PHE 64 HD2 -0.02 -0.07 -0.13 -0.04 7.28 7.03 2l0aA19 PHE 64 HE2 0.24 -0.02 -0.17 -0.04 7.38 7.39 2l0aA19 PHE 64 HZ 0.30 0.01 -0.21 -0.04 7.32 7.37 2l0aA19 PRO 65 HA -0.79 0.53 0.38 -0.51 4.44 4.05 2l0aA19 PRO 65 HB2 -1.31 0.07 -0.09 -0.04 2.28 0.90 2l0aA19 PRO 65 HB3 -2.45 -0.03 0.00 -0.04 2.02 -0.50 2l0aA19 PRO 65 HG2 -0.68 0.04 -0.01 -0.04 2.03 1.33 2l0aA19 PRO 65 HG3 -1.53 0.06 -0.01 -0.04 2.03 0.51 2l0aA19 PRO 65 HD2 -0.27 0.12 -0.07 -0.04 3.68 3.42 2l0aA19 PRO 65 HD3 -0.45 0.08 0.06 -0.04 3.65 3.29 2l0aA19 SER 66 H -0.38 0.03 -0.35 -0.55 8.46 7.22 2l0aA19 SER 66 HA -0.24 0.09 0.40 -0.75 4.49 3.98 2l0aA19 SER 66 HB2 -0.11 -0.03 -0.11 -0.04 3.95 3.66 2l0aA19 SER 66 HB3 -0.11 0.06 -0.01 -0.04 3.93 3.83 2l0aA19 ASN 67 H -0.49 0.30 -0.46 -0.55 8.53 7.32 2l0aA19 ASN 67 HA -0.31 -0.02 0.38 -0.75 4.76 4.05 2l0aA19 ASN 67 HB2 -0.41 0.11 0.01 -0.04 2.88 2.54 2l0aA19 ASN 67 HB3 -0.23 0.10 0.02 -0.04 2.79 2.63 2l0aA19 ASN 67 HD21 -0.19 -0.00 0.05 -0.04 7.03 6.84 2l0aA19 ASN 67 HD22 -0.16 -0.02 0.02 -0.04 7.74 7.54 2l0aA19 PHE 68 H -1.13 0.09 -0.02 -0.55 8.34 6.72 2l0aA19 PHE 68 HA 0.20 0.28 0.83 -0.75 4.62 5.18 2l0aA19 PHE 68 HB2 0.18 -0.02 0.19 -0.04 3.15 3.46 2l0aA19 PHE 68 HB3 0.05 0.06 -0.01 -0.04 3.06 3.12 2l0aA19 PHE 68 HD2 -0.11 0.03 -0.19 -0.04 7.28 6.97 2l0aA19 PHE 68 HE2 -0.81 -0.02 -0.07 -0.04 7.38 6.44 2l0aA19 PHE 68 HZ -0.15 0.02 -0.01 -0.04 7.32 7.15 2l0aA19 VAL 69 H -0.00 0.11 -0.26 -0.55 8.24 7.54 2l0aA19 VAL 69 HA 0.08 -0.02 1.00 -0.75 4.13 4.44 2l0aA19 VAL 69 HB 0.06 0.03 -0.13 -0.04 2.12 2.05 2l0aA19 VAL 69 HG13 0.03 -0.04 -0.21 -0.04 0.97 0.71 2l0aA19 VAL 69 HG23 0.25 -0.01 -0.17 -0.04 0.95 0.98 2l0aA19 THR 70 H 0.05 0.57 0.28 -0.55 8.28 8.63 2l0aA19 THR 70 HA 0.07 0.16 0.59 -0.75 4.39 4.46 2l0aA19 THR 70 HB -0.01 0.08 -0.15 -0.04 4.32 4.21 2l0aA19 THR 70 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.06 2l0aA19 ALA 71 H 0.08 0.24 0.11 -0.55 8.40 8.28 2l0aA19 ALA 71 HA 0.05 0.13 1.05 -0.75 4.34 4.82 2l0aA19 ALA 71 HB3 0.13 0.03 0.01 -0.04 1.41 1.54 2l0aA19 ASP 72 H 0.01 0.19 0.07 -0.55 8.40 8.13 2l0aA19 ASP 72 HA 0.00 0.06 0.19 -0.75 4.63 4.13 2l0aA19 ASP 72 HB2 0.01 -0.02 -0.13 -0.04 2.71 2.54 2l0aA19 ASP 72 HB3 0.02 0.24 0.08 -0.04 2.70 3.00