============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 -10.405 -5.011 3.575 -99.200 -91.000 PHE 14 1.000 -20.556 1.488 -2.491 -99.200 -91.000 TRP 27 1.040 -8.151 -1.432 -1.787 -99.200 -91.000 TRP6 27 1.020 -7.278 -2.161 0.280 -99.200 -91.000 HIS 28 0.900 -12.846 5.577 0.160 -99.200 -91.000 PHE 32 1.000 -3.757 0.060 -2.566 -99.200 -91.000 PHE 46 1.000 -0.970 -2.661 -5.320 -99.200 -91.000 HIS 53 0.900 -1.391 -0.808 1.099 -99.200 -91.000 HIS 59 0.900 9.116 -4.114 -4.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8xA4 GLY 1 HA2 -0.00 0.01 0.18 -0.51 4.01 3.68 2d8xA4 GLY 1 HA3 -0.00 -0.06 0.16 -0.51 4.01 3.59 2d8xA4 SER 2 H -0.00 0.15 0.05 -0.55 8.46 8.12 2d8xA4 SER 2 HA -0.00 -0.02 0.27 -0.75 4.49 3.98 2d8xA4 SER 2 HB2 -0.01 -0.04 0.18 -0.04 3.95 4.03 2d8xA4 SER 2 HB3 -0.02 0.01 -0.01 -0.04 3.93 3.87 2d8xA4 SER 3 H 0.00 0.04 -0.45 -0.55 8.46 7.51 2d8xA4 SER 3 HA 0.00 0.15 0.66 -0.75 4.49 4.54 2d8xA4 SER 3 HB2 0.00 -0.04 0.08 -0.04 3.95 3.94 2d8xA4 SER 3 HB3 0.00 0.01 -0.00 -0.04 3.93 3.90 2d8xA4 GLY 4 H 0.01 0.29 0.14 -0.55 8.43 8.33 2d8xA4 GLY 4 HA2 0.02 0.03 0.31 -0.51 4.01 3.85 2d8xA4 GLY 4 HA3 0.02 0.02 0.35 -0.51 4.01 3.89 2d8xA4 SER 5 H 0.03 0.14 -0.23 -0.55 8.46 7.85 2d8xA4 SER 5 HA 0.20 0.23 0.87 -0.75 4.49 5.03 2d8xA4 SER 5 HB2 0.08 0.11 -0.21 -0.04 3.95 3.90 2d8xA4 SER 5 HB3 0.05 -0.07 -0.13 -0.04 3.93 3.74 2d8xA4 SER 6 H 0.25 0.22 0.03 -0.55 8.46 8.42 2d8xA4 SER 6 HA -0.18 0.10 0.68 -0.75 4.49 4.34 2d8xA4 SER 6 HB2 -0.27 -0.06 -0.05 -0.04 3.95 3.53 2d8xA4 SER 6 HB3 -0.11 0.10 -0.16 -0.04 3.93 3.72 2d8xA4 GLY 7 H -0.27 0.25 0.10 -0.55 8.43 7.96 2d8xA4 GLY 7 HA2 -0.59 -0.09 1.00 -0.51 4.01 3.81 2d8xA4 GLY 7 HA3 -0.21 0.15 0.25 -0.51 4.01 3.69 2d8xA4 CYS 8 H -0.36 0.31 0.12 -0.55 8.50 8.01 2d8xA4 CYS 8 HA -0.47 0.26 0.28 -0.75 4.58 3.89 2d8xA4 CYS 8 HB2 -0.82 -0.07 -0.03 -0.04 2.97 2.01 2d8xA4 CYS 8 HB3 -0.31 0.26 0.00 -0.04 2.97 2.89 2d8xA4 HIS 9 H -0.90 0.23 0.33 -0.55 8.41 7.52 2d8xA4 HIS 9 HA -0.41 0.23 0.65 -0.75 4.63 4.35 2d8xA4 HIS 9 HB2 -1.08 0.07 0.10 -0.04 3.26 2.31 2d8xA4 HIS 9 HB3 -2.13 -0.08 0.06 -0.04 3.20 1.00 2d8xA4 HIS 9 HD2 -0.05 -0.03 -0.07 -0.04 6.97 6.78 2d8xA4 HIS 9 HE1 -0.09 -0.01 0.00 -0.04 7.75 7.61 2d8xA4 GLN 10 H -0.24 -0.06 0.07 -0.55 8.47 7.69 2d8xA4 GLN 10 HA 0.07 0.14 0.32 -0.75 4.36 4.15 2d8xA4 GLN 10 HB2 0.57 0.02 0.05 -0.04 2.15 2.75 2d8xA4 GLN 10 HB3 0.24 -0.27 0.16 -0.04 2.02 2.11 2d8xA4 GLN 10 HG2 0.20 -0.07 0.00 -0.04 2.40 2.49 2d8xA4 GLN 10 HG3 0.12 0.10 -0.27 -0.04 2.39 2.29 2d8xA4 GLN 10 HE21 0.09 0.04 0.03 -0.04 6.97 7.09 2d8xA4 GLN 10 HE22 0.13 0.03 0.00 -0.04 7.69 7.82 2d8xA4 CYS 11 H 0.08 -0.11 -0.09 -0.55 8.50 7.83 2d8xA4 CYS 11 HA 0.01 0.22 0.63 -0.75 4.58 4.69 2d8xA4 CYS 11 HB2 0.05 0.05 0.03 -0.04 2.97 3.06 2d8xA4 CYS 11 HB3 0.08 0.01 0.05 -0.04 2.97 3.07 2d8xA4 GLY 12 H -0.02 -0.13 -0.33 -0.55 8.43 7.40 2d8xA4 GLY 12 HA2 -0.07 0.30 0.30 -0.51 4.01 4.03 2d8xA4 GLY 12 HA3 -0.02 0.19 0.82 -0.51 4.01 4.49 2d8xA4 GLU 13 H 0.07 0.02 -0.29 -0.55 8.60 7.85 2d8xA4 GLU 13 HA 0.09 0.06 0.31 -0.75 4.29 4.00 2d8xA4 GLU 13 HB2 0.23 -0.10 -0.03 -0.04 2.09 2.15 2d8xA4 GLU 13 HB3 0.13 0.07 0.06 -0.04 1.99 2.21 2d8xA4 GLU 13 HG2 0.06 -0.00 -0.03 -0.04 2.34 2.33 2d8xA4 GLU 13 HG3 0.05 -0.00 -0.00 -0.04 2.34 2.34 2d8xA4 PHE 14 H 0.22 0.10 0.17 -0.55 8.34 8.27 2d8xA4 PHE 14 HA -0.03 0.03 0.70 -0.75 4.62 4.56 2d8xA4 PHE 14 HB2 -0.00 0.00 0.14 -0.04 3.15 3.25 2d8xA4 PHE 14 HB3 0.02 -0.02 0.06 -0.04 3.06 3.07 2d8xA4 PHE 14 HD2 -0.01 -0.05 -0.17 -0.04 7.28 7.00 2d8xA4 PHE 14 HE2 -0.02 -0.11 0.00 -0.04 7.38 7.22 2d8xA4 PHE 14 HZ -0.02 -0.05 0.10 -0.04 7.32 7.30 2d8xA4 ILE 15 H -0.69 0.24 0.28 -0.55 8.25 7.54 2d8xA4 ILE 15 HA 0.19 0.06 0.61 -0.75 4.18 4.29 2d8xA4 ILE 15 HB -0.31 0.04 -0.08 -0.04 1.89 1.50 2d8xA4 ILE 15 HG12 -1.02 -0.05 -0.20 -0.04 1.49 0.18 2d8xA4 ILE 15 HG13 -0.52 -0.14 -0.01 -0.04 1.21 0.50 2d8xA4 ILE 15 HG23 0.02 -0.06 -0.13 -0.04 0.93 0.72 2d8xA4 ILE 15 HD13 -0.34 -0.05 -0.41 -0.04 0.88 0.04 2d8xA4 ILE 16 H 0.14 0.18 0.12 -0.55 8.25 8.14 2d8xA4 ILE 16 HA 0.12 0.17 0.85 -0.75 4.18 4.57 2d8xA4 ILE 16 HB 0.10 -0.02 0.12 -0.04 1.89 2.06 2d8xA4 ILE 16 HG12 0.31 0.09 -0.24 -0.04 1.49 1.62 2d8xA4 ILE 16 HG13 0.26 0.02 -0.51 -0.04 1.21 0.93 2d8xA4 ILE 16 HG23 0.08 -0.00 -0.05 -0.04 0.93 0.92 2d8xA4 ILE 16 HD13 0.10 -0.00 -0.05 -0.04 0.88 0.89 2d8xA4 GLY 17 H 0.06 0.22 -0.04 -0.55 8.43 8.12 2d8xA4 GLY 17 HA2 0.04 0.04 0.37 -0.51 4.01 3.95 2d8xA4 GLY 17 HA3 0.04 0.20 0.89 -0.51 4.01 4.64 2d8xA4 ARG 18 H 0.05 0.26 -0.19 -0.55 8.46 8.03 2d8xA4 ARG 18 HA 0.02 0.21 0.93 -0.75 4.34 4.74 2d8xA4 ARG 18 HB2 0.03 0.06 -0.03 -0.04 1.90 1.92 2d8xA4 ARG 18 HB3 0.05 -0.03 0.11 -0.04 1.80 1.89 2d8xA4 ARG 18 HG2 0.05 -0.10 -0.20 -0.04 1.67 1.38 2d8xA4 ARG 18 HG3 0.03 0.06 -0.22 -0.04 1.67 1.49 2d8xA4 ARG 18 HD2 0.03 0.04 -0.04 -0.04 3.22 3.21 2d8xA4 ARG 18 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.16 2d8xA4 VAL 19 H 0.00 0.26 0.05 -0.55 8.24 8.00 2d8xA4 VAL 19 HA -0.04 0.20 0.93 -0.75 4.13 4.46 2d8xA4 VAL 19 HB -0.04 0.03 0.04 -0.04 2.12 2.11 2d8xA4 VAL 19 HG13 -0.08 -0.03 -0.27 -0.04 0.97 0.55 2d8xA4 VAL 19 HG23 -0.12 0.00 -0.31 -0.04 0.95 0.48 2d8xA4 ILE 20 H 0.00 0.67 0.19 -0.55 8.25 8.56 2d8xA4 ILE 20 HA -0.03 0.15 0.67 -0.75 4.18 4.22 2d8xA4 ILE 20 HB -0.04 -0.11 -0.07 -0.04 1.89 1.62 2d8xA4 ILE 20 HG12 0.06 0.03 -0.27 -0.04 1.49 1.27 2d8xA4 ILE 20 HG13 0.08 -0.01 -0.46 -0.04 1.21 0.77 2d8xA4 ILE 20 HG23 -0.15 0.01 -0.17 -0.04 0.93 0.58 2d8xA4 ILE 20 HD13 0.03 0.02 -0.19 -0.04 0.88 0.71 2d8xA4 LYS 21 H -0.04 0.25 0.17 -0.55 8.42 8.24 2d8xA4 LYS 21 HA 0.01 0.19 0.62 -0.75 4.32 4.38 2d8xA4 LYS 21 HB2 -0.01 0.01 0.18 -0.04 1.87 2.01 2d8xA4 LYS 21 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.70 2d8xA4 LYS 21 HG2 -0.02 -0.05 -0.15 -0.04 1.46 1.19 2d8xA4 LYS 21 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.42 2d8xA4 LYS 21 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 2d8xA4 LYS 21 HD3 -0.00 0.02 -0.19 -0.04 1.68 1.47 2d8xA4 LYS 21 HE2 -0.05 -0.01 -0.14 -0.04 2.99 2.75 2d8xA4 LYS 21 HE3 -0.05 -0.06 -0.15 -0.04 2.99 2.69 2d8xA4 ALA 22 H -0.02 0.92 0.43 -0.55 8.40 9.18 2d8xA4 ALA 22 HA -0.12 0.10 0.60 -0.75 4.34 4.16 2d8xA4 ALA 22 HB3 -1.81 0.01 -0.15 -0.04 1.41 -0.57 2d8xA4 MET 23 H 0.03 0.16 0.09 -0.55 8.47 8.20 2d8xA4 MET 23 HA 0.17 0.02 0.27 -0.75 4.52 4.22 2d8xA4 MET 23 HB2 0.20 0.12 -0.20 -0.04 2.15 2.22 2d8xA4 MET 23 HB3 0.14 0.06 0.09 -0.04 2.03 2.29 2d8xA4 MET 23 HG2 0.07 -0.04 -0.05 -0.04 2.63 2.57 2d8xA4 MET 23 HG3 -0.37 -0.03 -0.20 -0.04 2.56 1.91 2d8xA4 MET 23 HE3 0.07 0.04 -0.34 -0.04 2.10 1.84 2d8xA4 ASN 24 H 0.10 -0.09 -0.77 -0.55 8.53 7.22 2d8xA4 ASN 24 HA 0.06 -0.04 0.20 -0.75 4.76 4.23 2d8xA4 ASN 24 HB2 0.06 0.28 0.12 -0.04 2.88 3.30 2d8xA4 ASN 24 HB3 0.03 -0.01 0.18 -0.04 2.79 2.95 2d8xA4 ASN 24 HD21 0.06 0.09 -0.16 -0.04 7.03 6.98 2d8xA4 ASN 24 HD22 0.05 -0.03 -0.10 -0.04 7.74 7.62 2d8xA4 ASN 25 H 0.18 0.34 0.07 -0.55 8.53 8.57 2d8xA4 ASN 25 HA -0.05 0.04 0.47 -0.75 4.76 4.46 2d8xA4 ASN 25 HB2 0.32 0.01 -0.23 -0.04 2.88 2.94 2d8xA4 ASN 25 HB3 -0.48 -0.02 0.07 -0.04 2.79 2.32 2d8xA4 ASN 25 HD21 -0.20 -0.03 0.11 -0.04 7.03 6.87 2d8xA4 ASN 25 HD22 -0.24 -0.12 0.16 -0.04 7.74 7.50 2d8xA4 SER 26 H -0.27 0.19 0.15 -0.55 8.46 7.98 2d8xA4 SER 26 HA 0.04 0.17 0.60 -0.75 4.49 4.54 2d8xA4 SER 26 HB2 -0.21 -0.04 -0.19 -0.04 3.95 3.47 2d8xA4 SER 26 HB3 -0.15 0.03 -0.05 -0.04 3.93 3.72 2d8xA4 TRP 27 H 0.10 0.35 0.21 -0.55 7.97 8.09 2d8xA4 TRP 27 HA -0.20 -0.06 0.77 -0.75 4.62 4.38 2d8xA4 TRP 27 HB2 -0.22 0.12 0.00 -0.04 3.23 3.09 2d8xA4 TRP 27 HB3 0.02 -0.20 0.18 -0.04 3.23 3.19 2d8xA4 TRP 27 HD1 -0.36 0.27 -0.10 -0.04 7.22 7.00 2d8xA4 TRP 27 HE1 -0.24 0.32 -0.20 -0.04 10.20 10.04 2d8xA4 TRP 27 HE3 0.17 -0.13 0.00 -0.04 7.59 7.60 2d8xA4 TRP 27 HZ2 -0.02 0.13 -0.16 -0.04 7.44 7.35 2d8xA4 TRP 27 HZ3 0.04 0.07 -0.07 -0.04 7.13 7.14 2d8xA4 TRP 27 HH2 0.12 0.08 -0.08 -0.04 7.19 7.27 2d8xA4 HIS 28 H 0.23 0.02 0.23 -0.55 8.41 8.35 2d8xA4 HIS 28 HA 0.06 0.34 0.77 -0.75 4.63 5.05 2d8xA4 HIS 28 HB2 0.11 -0.12 0.21 -0.04 3.26 3.43 2d8xA4 HIS 28 HB3 0.07 0.04 0.15 -0.04 3.20 3.42 2d8xA4 HIS 28 HD2 0.01 0.11 0.06 -0.04 6.97 7.11 2d8xA4 HIS 28 HE1 0.00 0.05 -0.21 -0.04 7.75 7.55 2d8xA4 PRO 29 HA 0.11 0.10 0.35 -0.51 4.44 4.49 2d8xA4 PRO 29 HB2 0.06 0.06 0.06 -0.04 2.28 2.42 2d8xA4 PRO 29 HB3 0.07 0.05 0.07 -0.04 2.02 2.17 2d8xA4 PRO 29 HG2 0.07 0.05 0.01 -0.04 2.03 2.11 2d8xA4 PRO 29 HG3 0.08 0.09 0.07 -0.04 2.03 2.23 2d8xA4 PRO 29 HD2 0.22 0.06 0.25 -0.04 3.68 4.17 2d8xA4 PRO 29 HD3 0.16 0.33 0.23 -0.04 3.65 4.32 2d8xA4 GLU 30 H 0.17 -0.22 -0.70 -0.55 8.60 7.31 2d8xA4 GLU 30 HA 0.06 0.24 0.82 -0.75 4.29 4.66 2d8xA4 GLU 30 HB2 0.04 0.07 0.01 -0.04 2.09 2.17 2d8xA4 GLU 30 HB3 0.04 0.03 -0.13 -0.04 1.99 1.89 2d8xA4 GLU 30 HG2 0.02 -0.07 -0.03 -0.04 2.34 2.22 2d8xA4 GLU 30 HG3 0.07 0.02 -0.22 -0.04 2.34 2.16 2d8xA4 CYS 31 H 0.22 -0.21 -0.10 -0.55 8.50 7.86 2d8xA4 CYS 31 HA 0.15 0.20 0.47 -0.75 4.58 4.65 2d8xA4 CYS 31 HB2 0.35 -0.23 0.27 -0.04 2.97 3.32 2d8xA4 CYS 31 HB3 0.34 0.03 0.05 -0.04 2.97 3.35 2d8xA4 PHE 32 H 0.35 0.22 -0.01 -0.55 8.34 8.36 2d8xA4 PHE 32 HA 0.01 0.07 0.34 -0.75 4.62 4.28 2d8xA4 PHE 32 HB2 -0.02 -0.04 0.03 -0.04 3.15 3.08 2d8xA4 PHE 32 HB3 -0.10 -0.05 -0.03 -0.04 3.06 2.84 2d8xA4 PHE 32 HD2 -0.74 -0.00 -0.19 -0.04 7.28 6.31 2d8xA4 PHE 32 HE2 -1.35 0.02 -0.14 -0.04 7.38 5.88 2d8xA4 PHE 32 HZ -2.06 -0.11 -0.11 -0.04 7.32 5.00 2d8xA4 ARG 33 H -0.12 0.30 0.32 -0.55 8.46 8.41 2d8xA4 ARG 33 HA -0.25 0.13 0.56 -0.75 4.34 4.02 2d8xA4 ARG 33 HB2 -0.09 0.10 -0.06 -0.04 1.90 1.80 2d8xA4 ARG 33 HB3 -0.12 -0.26 -0.59 -0.04 1.80 0.79 2d8xA4 ARG 33 HG2 -0.03 -0.16 -0.52 -0.04 1.67 0.92 2d8xA4 ARG 33 HG3 0.02 0.23 -0.49 -0.04 1.67 1.38 2d8xA4 ARG 33 HD2 0.02 0.09 0.00 -0.04 3.22 3.29 2d8xA4 ARG 33 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2d8xA4 CYS 34 H -0.25 0.14 0.09 -0.55 8.50 7.94 2d8xA4 CYS 34 HA -0.48 0.30 0.42 -0.75 4.58 4.06 2d8xA4 CYS 34 HB2 -0.16 0.24 0.21 -0.04 2.97 3.22 2d8xA4 CYS 34 HB3 -0.13 -0.29 0.21 -0.04 2.97 2.72 2d8xA4 ASP 35 H -0.15 0.08 0.32 -0.55 8.40 8.10 2d8xA4 ASP 35 HA -0.02 0.29 0.87 -0.75 4.63 5.01 2d8xA4 ASP 35 HB2 0.14 0.07 0.04 -0.04 2.71 2.92 2d8xA4 ASP 35 HB3 0.03 -0.05 -0.03 -0.04 2.70 2.60 2d8xA4 LEU 36 H -0.06 -0.28 0.08 -0.55 8.37 7.57 2d8xA4 LEU 36 HA -0.01 0.35 0.93 -0.75 4.35 4.87 2d8xA4 LEU 36 HB2 -0.02 -0.18 0.11 -0.04 1.64 1.50 2d8xA4 LEU 36 HB3 -0.01 0.10 0.03 -0.04 1.64 1.72 2d8xA4 LEU 36 HG -0.00 -0.05 -0.30 -0.04 1.64 1.25 2d8xA4 LEU 36 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2d8xA4 LEU 36 HD23 0.00 0.04 -0.02 -0.04 0.89 0.88 2d8xA4 CYS 37 H -0.06 -0.29 0.11 -0.55 8.50 7.71 2d8xA4 CYS 37 HA -0.03 0.35 0.84 -0.75 4.58 4.98 2d8xA4 CYS 37 HB2 -0.03 0.10 0.07 -0.04 2.97 3.07 2d8xA4 CYS 37 HB3 -0.03 0.04 -0.08 -0.04 2.97 2.86 2d8xA4 GLN 38 H -0.08 -0.24 -0.21 -0.55 8.47 7.39 2d8xA4 GLN 38 HA -0.12 0.33 0.21 -0.75 4.36 4.03 2d8xA4 GLN 38 HB2 -0.03 0.18 -0.03 -0.04 2.15 2.23 2d8xA4 GLN 38 HB3 -0.03 0.02 0.11 -0.04 2.02 2.07 2d8xA4 GLN 38 HG2 -0.03 -0.15 -0.40 -0.04 2.40 1.77 2d8xA4 GLN 38 HG3 -0.01 0.03 -0.21 -0.04 2.39 2.15 2d8xA4 GLN 38 HE21 -0.02 -0.11 -0.08 -0.04 6.97 6.72 2d8xA4 GLN 38 HE22 0.03 -0.02 0.02 -0.04 7.69 7.67 2d8xA4 GLU 39 H -0.12 -0.13 0.02 -0.55 8.60 7.83 2d8xA4 GLU 39 HA -0.05 0.29 0.88 -0.75 4.29 4.66 2d8xA4 GLU 39 HB2 -0.04 0.10 -0.07 -0.04 2.09 2.04 2d8xA4 GLU 39 HB3 -0.07 -0.16 0.05 -0.04 1.99 1.78 2d8xA4 GLU 39 HG2 -0.03 0.08 -0.26 -0.04 2.34 2.09 2d8xA4 GLU 39 HG3 -0.03 0.01 0.02 -0.04 2.34 2.31 2d8xA4 VAL 40 H -0.03 0.20 0.14 -0.55 8.24 8.00 2d8xA4 VAL 40 HA -0.02 0.21 0.30 -0.75 4.13 3.87 2d8xA4 VAL 40 HB 0.01 -0.06 0.21 -0.04 2.12 2.23 2d8xA4 VAL 40 HG13 0.04 0.04 0.04 -0.04 0.97 1.06 2d8xA4 VAL 40 HG23 0.01 0.03 0.12 -0.04 0.95 1.07 2d8xA4 LEU 41 H -0.06 0.77 0.24 -0.55 8.37 8.77 2d8xA4 LEU 41 HA 0.02 0.17 0.66 -0.75 4.35 4.45 2d8xA4 LEU 41 HB2 -0.07 -0.04 -0.17 -0.04 1.64 1.32 2d8xA4 LEU 41 HB3 0.05 0.14 -0.45 -0.04 1.64 1.33 2d8xA4 LEU 41 HG -0.33 0.11 -0.13 -0.04 1.64 1.25 2d8xA4 LEU 41 HD13 -1.00 -0.01 -0.61 -0.04 0.93 -0.73 2d8xA4 LEU 41 HD23 -0.16 -0.03 -0.26 -0.04 0.89 0.39 2d8xA4 ALA 42 H 0.07 0.11 -0.51 -0.55 8.40 7.52 2d8xA4 ALA 42 HA 0.11 0.18 0.60 -0.75 4.34 4.48 2d8xA4 ALA 42 HB3 0.07 0.00 0.04 -0.04 1.41 1.49 2d8xA4 ASP 43 H 0.05 0.07 0.05 -0.55 8.40 8.02 2d8xA4 ASP 43 HA 0.04 0.19 0.57 -0.75 4.63 4.67 2d8xA4 ASP 43 HB2 0.03 -0.05 0.13 -0.04 2.71 2.78 2d8xA4 ASP 43 HB3 0.02 0.06 0.01 -0.04 2.70 2.76 2d8xA4 ILE 44 H 0.03 0.04 -0.00 -0.55 8.25 7.77 2d8xA4 ILE 44 HA 0.02 0.10 0.45 -0.75 4.18 4.00 2d8xA4 ILE 44 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 2d8xA4 ILE 44 HG12 0.02 0.10 0.20 -0.04 1.49 1.76 2d8xA4 ILE 44 HG13 0.03 0.34 -0.16 -0.04 1.21 1.37 2d8xA4 ILE 44 HG23 0.01 0.00 0.04 -0.04 0.93 0.94 2d8xA4 ILE 44 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.74 2d8xA4 GLY 45 H 0.08 -0.18 -0.83 -0.55 8.43 6.96 2d8xA4 GLY 45 HA2 0.19 0.19 0.17 -0.51 4.01 4.05 2d8xA4 GLY 45 HA3 0.08 0.16 0.49 -0.51 4.01 4.24 2d8xA4 PHE 46 H 0.37 0.16 0.18 -0.55 8.34 8.49 2d8xA4 PHE 46 HA -0.07 0.26 0.98 -0.75 4.62 5.03 2d8xA4 PHE 46 HB2 -0.16 -0.05 0.00 -0.04 3.15 2.90 2d8xA4 PHE 46 HB3 -0.01 0.04 -0.15 -0.04 3.06 2.89 2d8xA4 PHE 46 HD2 0.10 -0.01 -0.03 -0.04 7.28 7.29 2d8xA4 PHE 46 HE2 0.03 0.07 -0.00 -0.04 7.38 7.43 2d8xA4 PHE 46 HZ 0.02 -0.11 0.07 -0.04 7.32 7.27 2d8xA4 VAL 47 H -0.04 0.51 0.23 -0.55 8.24 8.40 2d8xA4 VAL 47 HA -0.50 0.17 0.92 -0.75 4.13 3.97 2d8xA4 VAL 47 HB -0.33 -0.12 -0.07 -0.04 2.12 1.56 2d8xA4 VAL 47 HG13 -0.88 0.02 -0.12 -0.04 0.97 -0.05 2d8xA4 VAL 47 HG23 -0.12 -0.01 -0.43 -0.04 0.95 0.35 2d8xA4 LYS 48 H -0.45 0.16 0.09 -0.55 8.42 7.66 2d8xA4 LYS 48 HA 0.06 0.04 0.41 -0.75 4.32 4.07 2d8xA4 LYS 48 HB2 -0.14 0.03 0.16 -0.04 1.87 1.88 2d8xA4 LYS 48 HB3 -0.02 0.01 -0.03 -0.04 1.79 1.71 2d8xA4 LYS 48 HG2 0.17 -0.06 0.01 -0.04 1.46 1.54 2d8xA4 LYS 48 HG3 0.07 0.04 0.01 -0.04 1.46 1.54 2d8xA4 LYS 48 HD2 0.15 -0.02 -0.06 -0.04 1.69 1.72 2d8xA4 LYS 48 HD3 0.28 -0.03 -0.07 -0.04 1.68 1.82 2d8xA4 LYS 48 HE2 0.05 0.01 -0.06 -0.04 2.99 2.96 2d8xA4 LYS 48 HE3 0.08 -0.02 -0.07 -0.04 2.99 2.94 2d8xA4 ASN 49 H 0.03 0.33 0.32 -0.55 8.53 8.66 2d8xA4 ASN 49 HA -0.00 0.08 0.65 -0.75 4.76 4.73 2d8xA4 ASN 49 HB2 -0.09 0.10 -0.30 -0.04 2.88 2.55 2d8xA4 ASN 49 HB3 0.04 -0.02 0.03 -0.04 2.79 2.80 2d8xA4 ASN 49 HD21 0.29 -0.08 -0.03 -0.04 7.03 7.17 2d8xA4 ASN 49 HD22 0.15 0.05 -0.03 -0.04 7.74 7.87 2d8xA4 ALA 50 H 0.03 0.21 0.13 -0.55 8.40 8.22 2d8xA4 ALA 50 HA 0.03 0.06 0.32 -0.75 4.34 3.99 2d8xA4 ALA 50 HB3 0.03 0.04 0.02 -0.04 1.41 1.47 2d8xA4 GLY 51 H 0.03 -0.05 -0.53 -0.55 8.43 7.34 2d8xA4 GLY 51 HA2 0.05 -0.04 0.22 -0.51 4.01 3.72 2d8xA4 GLY 51 HA3 0.04 0.10 0.41 -0.51 4.01 4.06 2d8xA4 ARG 52 H 0.06 0.30 -0.07 -0.55 8.46 8.19 2d8xA4 ARG 52 HA 0.04 0.13 0.79 -0.75 4.34 4.54 2d8xA4 ARG 52 HB2 0.06 0.04 -0.03 -0.04 1.90 1.93 2d8xA4 ARG 52 HB3 0.09 -0.07 -0.02 -0.04 1.80 1.75 2d8xA4 ARG 52 HG2 0.04 0.00 -0.04 -0.04 1.67 1.63 2d8xA4 ARG 52 HG3 0.04 0.15 -0.73 -0.04 1.67 1.09 2d8xA4 ARG 52 HD2 0.04 -0.06 -0.09 -0.04 3.22 3.07 2d8xA4 ARG 52 HD3 0.04 -0.05 -0.05 -0.04 3.22 3.13 2d8xA4 HIS 53 H 0.13 0.22 0.08 -0.55 8.41 8.30 2d8xA4 HIS 53 HA 0.21 0.06 0.57 -0.75 4.63 4.72 2d8xA4 HIS 53 HB2 -0.67 0.00 -0.09 -0.04 3.26 2.47 2d8xA4 HIS 53 HB3 -0.36 -0.01 -0.01 -0.04 3.20 2.77 2d8xA4 HIS 53 HD2 -0.16 -0.13 0.13 -0.04 6.97 6.77 2d8xA4 HIS 53 HE1 -0.36 -0.17 0.09 -0.04 7.75 7.26 2d8xA4 LEU 54 H 0.08 0.41 0.25 -0.55 8.37 8.56 2d8xA4 LEU 54 HA -0.12 -0.07 1.02 -0.75 4.35 4.43 2d8xA4 LEU 54 HB2 0.02 0.09 0.02 -0.04 1.64 1.73 2d8xA4 LEU 54 HB3 0.00 -0.16 0.17 -0.04 1.64 1.61 2d8xA4 LEU 54 HG 0.03 0.27 -0.12 -0.04 1.64 1.78 2d8xA4 LEU 54 HD13 0.07 0.02 -0.06 -0.04 0.93 0.92 2d8xA4 LEU 54 HD23 0.02 -0.02 -0.24 -0.04 0.89 0.62 2d8xA4 CYS 55 H -0.04 0.00 0.23 -0.55 8.50 8.15 2d8xA4 CYS 55 HA -0.02 0.37 0.91 -0.75 4.58 5.10 2d8xA4 CYS 55 HB2 -0.02 0.15 0.07 -0.04 2.97 3.13 2d8xA4 CYS 55 HB3 -0.07 0.03 0.04 -0.04 2.97 2.93 2d8xA4 ARG 56 H 0.00 0.32 0.05 -0.55 8.46 8.28 2d8xA4 ARG 56 HA 0.07 0.04 0.24 -0.75 4.34 3.94 2d8xA4 ARG 56 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 2d8xA4 ARG 56 HB3 0.01 0.03 -0.07 -0.04 1.80 1.73 2d8xA4 ARG 56 HG2 0.03 -0.03 0.00 -0.04 1.67 1.63 2d8xA4 ARG 56 HG3 0.00 0.10 0.00 -0.04 1.67 1.74 2d8xA4 ARG 56 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 2d8xA4 ARG 56 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2d8xA4 PRO 57 HA -0.01 0.11 0.31 -0.51 4.44 4.35 2d8xA4 PRO 57 HB2 -0.01 -0.14 0.08 -0.04 2.28 2.16 2d8xA4 PRO 57 HB3 -0.01 0.10 0.04 -0.04 2.02 2.11 2d8xA4 PRO 57 HG2 -0.01 0.02 0.00 -0.04 2.03 2.01 2d8xA4 PRO 57 HG3 -0.00 0.11 0.02 -0.04 2.03 2.12 2d8xA4 PRO 57 HD2 -0.00 -0.14 -0.36 -0.04 3.68 3.14 2d8xA4 PRO 57 HD3 0.00 0.18 0.04 -0.04 3.65 3.83 2d8xA4 CYS 58 H -0.00 0.03 -0.07 -0.55 8.50 7.92 2d8xA4 CYS 58 HA -0.01 0.11 0.40 -0.75 4.58 4.33 2d8xA4 CYS 58 HB2 0.01 -0.17 0.25 -0.04 2.97 3.02 2d8xA4 CYS 58 HB3 0.00 0.08 0.04 -0.04 2.97 3.05 2d8xA4 HIS 59 H 0.09 0.26 -0.02 -0.55 8.41 8.20 2d8xA4 HIS 59 HA -0.02 -0.01 0.31 -0.75 4.63 4.15 2d8xA4 HIS 59 HB2 -0.03 -0.06 -0.06 -0.04 3.26 3.08 2d8xA4 HIS 59 HB3 -0.03 0.08 -0.15 -0.04 3.20 3.05 2d8xA4 HIS 59 HD2 -0.04 0.01 -0.15 -0.04 6.97 6.74 2d8xA4 HIS 59 HE1 -0.02 0.03 -0.03 -0.04 7.75 7.68 2d8xA4 ASN 60 H -0.00 0.62 -0.40 -0.55 8.53 8.20 2d8xA4 ASN 60 HA -0.24 -0.03 0.34 -0.75 4.76 4.07 2d8xA4 ASN 60 HB2 -0.03 0.26 0.20 -0.04 2.88 3.27 2d8xA4 ASN 60 HB3 -0.05 -0.06 -0.03 -0.04 2.79 2.61 2d8xA4 ASN 60 HD21 0.00 0.03 -0.42 -0.04 7.03 6.60 2d8xA4 ASN 60 HD22 0.01 -0.09 -0.07 -0.04 7.74 7.55 2d8xA4 ARG 61 H -0.05 0.53 -0.07 -0.55 8.46 8.31 2d8xA4 ARG 61 HA -0.05 0.00 0.44 -0.75 4.34 3.98 2d8xA4 ARG 61 HB2 -0.03 0.13 0.25 -0.04 1.90 2.21 2d8xA4 ARG 61 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.69 2d8xA4 ARG 61 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.63 2d8xA4 ARG 61 HG3 -0.02 0.14 0.09 -0.04 1.67 1.84 2d8xA4 ARG 61 HD2 -0.01 -0.07 0.00 -0.04 3.22 3.10 2d8xA4 ARG 61 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 2d8xA4 GLU 62 H -0.07 0.35 -0.15 -0.55 8.60 8.20 2d8xA4 GLU 62 HA -0.03 0.04 0.48 -0.75 4.29 4.03 2d8xA4 GLU 62 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.15 2d8xA4 GLU 62 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.95 2d8xA4 GLU 62 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 2d8xA4 GLU 62 HG3 0.01 -0.02 -0.16 -0.04 2.34 2.13 2d8xA4 LYS 63 H -0.24 0.63 0.13 -0.55 8.42 8.38 2d8xA4 LYS 63 HA -0.08 0.01 0.34 -0.75 4.32 3.83 2d8xA4 LYS 63 HB2 -0.17 -0.03 0.00 -0.04 1.87 1.63 2d8xA4 LYS 63 HB3 -0.48 -0.10 0.06 -0.04 1.79 1.23 2d8xA4 LYS 63 HG2 -0.82 -0.16 -0.20 -0.04 1.46 0.24 2d8xA4 LYS 63 HG3 -0.36 0.13 0.17 -0.04 1.46 1.36 2d8xA4 LYS 63 HD2 -0.15 -0.04 -0.01 -0.04 1.69 1.45 2d8xA4 LYS 63 HD3 -0.13 0.14 -0.54 -0.04 1.68 1.11 2d8xA4 LYS 63 HE2 -0.08 -0.00 -0.10 -0.04 2.99 2.76 2d8xA4 LYS 63 HE3 -0.09 -0.08 -0.08 -0.04 2.99 2.70 2d8xA4 ALA 64 H -0.12 0.30 -0.61 -0.55 8.40 7.42 2d8xA4 ALA 64 HA -0.06 -0.11 0.31 -0.75 4.34 3.73 2d8xA4 ALA 64 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 2d8xA4 SER 65 H -0.04 0.27 -0.15 -0.55 8.46 8.00 2d8xA4 SER 65 HA -0.02 -0.03 0.51 -0.75 4.49 4.20 2d8xA4 SER 65 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.01 2d8xA4 SER 65 HB3 -0.02 0.03 0.04 -0.04 3.93 3.94 2d8xA4 GLY 66 H -0.01 0.15 0.23 -0.55 8.43 8.24 2d8xA4 GLY 66 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 2d8xA4 GLY 66 HA3 -0.01 0.16 0.39 -0.51 4.01 4.04 2d8xA4 PRO 67 HA -0.00 -0.01 0.49 -0.51 4.44 4.41 2d8xA4 PRO 67 HB2 -0.00 0.09 -0.03 -0.04 2.28 2.29 2d8xA4 PRO 67 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 2d8xA4 PRO 67 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 2d8xA4 PRO 67 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 2d8xA4 PRO 67 HD2 -0.01 0.17 0.21 -0.04 3.68 4.01 2d8xA4 PRO 67 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 2d8xA4 SER 68 H -0.00 0.07 0.20 -0.55 8.46 8.18 2d8xA4 SER 68 HA -0.01 0.03 0.37 -0.75 4.49 4.13 2d8xA4 SER 68 HB2 -0.00 0.05 -0.00 -0.04 3.95 3.95 2d8xA4 SER 68 HB3 -0.00 0.01 0.15 -0.04 3.93 4.05 2d8xA4 SER 69 H -0.01 0.11 0.20 -0.55 8.46 8.22 2d8xA4 SER 69 HA -0.00 0.12 0.74 -0.75 4.49 4.59 2d8xA4 SER 69 HB2 -0.00 0.10 0.08 -0.04 3.95 4.08 2d8xA4 SER 69 HB3 -0.01 -0.01 0.15 -0.04 3.93 4.02 2d8xA4 GLY 70 H -0.00 0.19 0.08 -0.55 8.43 8.14 2d8xA4 GLY 70 HA2 -0.00 0.25 0.74 -0.51 4.01 4.49 2d8xA4 GLY 70 HA3 -0.00 0.05 0.15 -0.51 4.01 3.69