============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 8 0.840 6.907 10.565 -1.447 -99.200 -91.000 TYR 16 0.840 16.016 3.830 1.728 -99.200 -91.000 TRP 31 1.040 7.058 6.863 -6.302 -99.200 -91.000 TRP6 31 1.020 8.669 6.010 -7.799 -99.200 -91.000 PHE 32 1.000 3.316 1.529 -1.605 -99.200 -91.000 HIS 33 0.900 11.318 2.163 1.071 -99.200 -91.000 TYR 34 0.840 11.993 -3.612 -5.794 -99.200 -91.000 TRP 47 1.040 3.986 -5.204 -6.227 -99.200 -91.000 TRP6 47 1.020 3.967 -3.039 -5.289 -99.200 -91.000 TYR 48 0.840 -2.551 -3.646 -9.486 -99.200 -91.000 HIS 63 0.900 -16.558 -15.645 1.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4iA4 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.58 1x4iA4 GLY 1 HA3 0.00 -0.08 0.22 -0.51 4.01 3.64 1x4iA4 SER 2 H -0.00 0.07 0.09 -0.55 8.46 8.07 1x4iA4 SER 2 HA -0.00 0.10 0.69 -0.75 4.49 4.53 1x4iA4 SER 2 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 1x4iA4 SER 2 HB3 -0.00 0.05 0.04 -0.04 3.93 3.97 1x4iA4 SER 3 H -0.00 0.13 0.19 -0.55 8.46 8.24 1x4iA4 SER 3 HA 0.00 0.25 0.87 -0.75 4.49 4.85 1x4iA4 SER 3 HB2 0.00 -0.06 0.11 -0.04 3.95 3.96 1x4iA4 SER 3 HB3 0.00 0.10 -0.11 -0.04 3.93 3.88 1x4iA4 GLY 4 H 0.00 0.16 0.13 -0.55 8.43 8.17 1x4iA4 GLY 4 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 1x4iA4 GLY 4 HA3 0.00 0.17 0.88 -0.51 4.01 4.55 1x4iA4 SER 5 H 0.00 0.14 0.14 -0.55 8.46 8.20 1x4iA4 SER 5 HA 0.00 0.04 0.29 -0.75 4.49 4.07 1x4iA4 SER 5 HB2 -0.01 -0.03 -0.22 -0.04 3.95 3.66 1x4iA4 SER 5 HB3 -0.01 0.12 0.06 -0.04 3.93 4.06 1x4iA4 SER 6 H 0.01 -0.05 -0.29 -0.55 8.46 7.59 1x4iA4 SER 6 HA 0.01 0.15 0.49 -0.75 4.49 4.38 1x4iA4 SER 6 HB2 0.04 -0.05 0.06 -0.04 3.95 3.95 1x4iA4 SER 6 HB3 0.08 -0.05 -0.08 -0.04 3.93 3.84 1x4iA4 GLY 7 H -0.05 0.24 0.00 -0.55 8.43 8.07 1x4iA4 GLY 7 HA2 0.09 -0.11 -0.18 -0.51 4.01 3.30 1x4iA4 GLY 7 HA3 0.01 0.14 -0.04 -0.51 4.01 3.61 1x4iA4 TYR 8 H 0.18 0.53 0.04 -0.55 8.29 8.48 1x4iA4 TYR 8 HA -0.05 0.26 0.96 -0.75 4.56 4.98 1x4iA4 TYR 8 HB2 -0.05 -0.07 0.14 -0.04 3.06 3.04 1x4iA4 TYR 8 HB3 -0.05 0.09 0.06 -0.04 2.98 3.04 1x4iA4 TYR 8 HD2 0.02 0.00 -0.03 -0.04 7.15 7.11 1x4iA4 TYR 8 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1x4iA4 CYS 9 H -0.02 0.16 0.16 -0.55 8.50 8.25 1x4iA4 CYS 9 HA -0.40 0.18 0.50 -0.75 4.58 4.11 1x4iA4 CYS 9 HB2 -0.79 0.11 0.18 -0.04 2.97 2.43 1x4iA4 CYS 9 HB3 -0.36 -0.02 0.07 -0.04 2.97 2.62 1x4iA4 ILE 10 H 0.08 0.07 0.22 -0.55 8.25 8.06 1x4iA4 ILE 10 HA 0.08 0.18 0.41 -0.75 4.18 4.09 1x4iA4 ILE 10 HB 0.12 0.10 0.05 -0.04 1.89 2.11 1x4iA4 ILE 10 HG12 0.27 -0.12 0.13 -0.04 1.49 1.73 1x4iA4 ILE 10 HG13 0.12 -0.03 -0.01 -0.04 1.21 1.25 1x4iA4 ILE 10 HG23 0.35 0.00 0.08 -0.04 0.93 1.32 1x4iA4 ILE 10 HD13 0.14 0.04 -0.04 -0.04 0.88 0.97 1x4iA4 CYS 11 H 0.03 -0.09 -0.47 -0.55 8.50 7.42 1x4iA4 CYS 11 HA 0.07 0.18 0.45 -0.75 4.58 4.53 1x4iA4 CYS 11 HB2 0.11 0.08 0.07 -0.04 2.97 3.19 1x4iA4 CYS 11 HB3 0.11 -0.02 0.02 -0.04 2.97 3.04 1x4iA4 ASN 12 H 0.02 0.47 -0.86 -0.55 8.53 7.61 1x4iA4 ASN 12 HA 0.01 0.09 0.03 -0.75 4.76 4.14 1x4iA4 ASN 12 HB2 0.03 0.09 -0.19 -0.04 2.88 2.77 1x4iA4 ASN 12 HB3 0.02 -0.01 0.08 -0.04 2.79 2.83 1x4iA4 ASN 12 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.93 1x4iA4 ASN 12 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 1x4iA4 GLN 13 H 0.07 0.02 -0.21 -0.55 8.47 7.81 1x4iA4 GLN 13 HA 0.12 0.34 0.92 -0.75 4.36 4.99 1x4iA4 GLN 13 HB2 0.36 -0.14 -0.08 -0.04 2.15 2.25 1x4iA4 GLN 13 HB3 0.30 -0.02 0.05 -0.04 2.02 2.31 1x4iA4 GLN 13 HG2 0.12 0.38 -0.58 -0.04 2.40 2.29 1x4iA4 GLN 13 HG3 0.20 -0.10 -0.12 -0.04 2.39 2.33 1x4iA4 GLN 13 HE21 0.08 0.33 0.12 -0.04 6.97 7.47 1x4iA4 GLN 13 HE22 0.06 -0.07 0.05 -0.04 7.69 7.69 1x4iA4 VAL 14 H 0.16 0.17 0.08 -0.55 8.24 8.10 1x4iA4 VAL 14 HA 0.17 0.03 0.25 -0.75 4.13 3.83 1x4iA4 VAL 14 HB 0.08 0.05 -0.06 -0.04 2.12 2.15 1x4iA4 VAL 14 HG13 0.06 0.03 -0.01 -0.04 0.97 1.01 1x4iA4 VAL 14 HG23 0.15 -0.01 -0.06 -0.04 0.95 0.98 1x4iA4 SER 15 H -0.02 0.15 0.08 -0.55 8.46 8.13 1x4iA4 SER 15 HA 0.05 0.07 0.58 -0.75 4.49 4.43 1x4iA4 SER 15 HB2 -0.44 0.05 0.03 -0.04 3.95 3.54 1x4iA4 SER 15 HB3 -0.52 0.01 0.10 -0.04 3.93 3.47 1x4iA4 TYR 16 H -0.09 0.27 0.14 -0.55 8.29 8.07 1x4iA4 TYR 16 HA -0.09 0.22 0.85 -0.75 4.56 4.78 1x4iA4 TYR 16 HB2 -0.08 -0.06 0.08 -0.04 3.06 2.95 1x4iA4 TYR 16 HB3 -0.06 -0.01 -0.23 -0.04 2.98 2.64 1x4iA4 TYR 16 HD2 -0.07 0.03 -0.16 -0.04 7.15 6.91 1x4iA4 TYR 16 HE2 -0.11 -0.01 -0.06 -0.04 6.85 6.63 1x4iA4 GLY 17 H 0.13 0.09 0.09 -0.55 8.43 8.19 1x4iA4 GLY 17 HA2 -0.03 0.03 0.33 -0.51 4.01 3.84 1x4iA4 GLY 17 HA3 -0.14 0.03 0.33 -0.51 4.01 3.72 1x4iA4 GLU 18 H -0.21 0.07 0.15 -0.55 8.60 8.06 1x4iA4 GLU 18 HA -0.24 0.06 0.43 -0.75 4.29 3.79 1x4iA4 GLU 18 HB2 -0.52 -0.07 0.20 -0.04 2.09 1.66 1x4iA4 GLU 18 HB3 -1.44 0.05 -0.02 -0.04 1.99 0.54 1x4iA4 GLU 18 HG2 -0.25 0.04 0.04 -0.04 2.34 2.13 1x4iA4 GLU 18 HG3 -0.23 -0.03 0.07 -0.04 2.34 2.11 1x4iA4 MET 19 H -0.03 0.19 0.23 -0.55 8.47 8.32 1x4iA4 MET 19 HA 0.21 0.17 0.95 -0.75 4.52 5.10 1x4iA4 MET 19 HB2 0.36 0.02 -0.01 -0.04 2.15 2.48 1x4iA4 MET 19 HB3 0.52 -0.11 -0.15 -0.04 2.03 2.25 1x4iA4 MET 19 HG2 0.20 -0.05 -0.34 -0.04 2.63 2.40 1x4iA4 MET 19 HG3 0.01 0.31 -0.33 -0.04 2.56 2.50 1x4iA4 MET 19 HE3 0.12 0.00 -0.55 -0.04 2.10 1.63 1x4iA4 VAL 20 H 0.18 0.64 0.18 -0.55 8.24 8.69 1x4iA4 VAL 20 HA -0.03 0.20 0.92 -0.75 4.13 4.46 1x4iA4 VAL 20 HB -0.44 0.03 -0.10 -0.04 2.12 1.56 1x4iA4 VAL 20 HG13 -1.27 -0.02 -0.01 -0.04 0.97 -0.37 1x4iA4 VAL 20 HG23 -0.73 0.01 -0.17 -0.04 0.95 0.03 1x4iA4 GLY 21 H -0.32 0.22 0.04 -0.55 8.43 7.81 1x4iA4 GLY 21 HA2 -0.55 0.09 0.12 -0.51 4.01 3.15 1x4iA4 GLY 21 HA3 -0.80 0.12 0.28 -0.51 4.01 3.11 1x4iA4 CYS 22 H 0.15 -0.07 -0.05 -0.55 8.50 7.98 1x4iA4 CYS 22 HA 0.34 -0.01 0.36 -0.75 4.58 4.52 1x4iA4 CYS 22 HB2 0.37 -0.07 0.18 -0.04 2.97 3.41 1x4iA4 CYS 22 HB3 0.15 0.17 0.15 -0.04 2.97 3.40 1x4iA4 ASP 23 H -0.05 0.26 0.32 -0.55 8.40 8.39 1x4iA4 ASP 23 HA -0.06 0.13 0.41 -0.75 4.63 4.36 1x4iA4 ASP 23 HB2 -0.84 0.04 0.25 -0.04 2.71 2.12 1x4iA4 ASP 23 HB3 -0.15 -0.04 0.05 -0.04 2.70 2.52 1x4iA4 ASN 24 H 0.10 -0.09 -0.46 -0.55 8.53 7.53 1x4iA4 ASN 24 HA 0.08 0.16 0.75 -0.75 4.76 5.00 1x4iA4 ASN 24 HB2 0.11 0.02 0.04 -0.04 2.88 3.02 1x4iA4 ASN 24 HB3 0.06 -0.09 0.14 -0.04 2.79 2.87 1x4iA4 ASN 24 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 1x4iA4 ASN 24 HD22 0.00 0.10 -0.07 -0.04 7.74 7.73 1x4iA4 GLN 25 H 0.03 0.27 0.17 -0.55 8.47 8.40 1x4iA4 GLN 25 HA 0.02 0.14 0.33 -0.75 4.36 4.10 1x4iA4 GLN 25 HB2 0.02 0.06 0.10 -0.04 2.15 2.28 1x4iA4 GLN 25 HB3 0.03 -0.05 0.15 -0.04 2.02 2.10 1x4iA4 GLN 25 HG2 0.03 -0.03 -0.22 -0.04 2.40 2.14 1x4iA4 GLN 25 HG3 0.04 0.06 -0.11 -0.04 2.39 2.35 1x4iA4 GLN 25 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 1x4iA4 GLN 25 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 1x4iA4 ASP 26 H 0.03 -0.02 -0.34 -0.55 8.40 7.53 1x4iA4 ASP 26 HA 0.04 0.10 0.30 -0.75 4.63 4.32 1x4iA4 ASP 26 HB2 0.02 -0.06 -0.07 -0.04 2.71 2.56 1x4iA4 ASP 26 HB3 0.02 0.04 0.03 -0.04 2.70 2.75 1x4iA4 CYS 27 H 0.06 0.36 -0.59 -0.55 8.50 7.78 1x4iA4 CYS 27 HA 0.08 0.00 0.35 -0.75 4.58 4.25 1x4iA4 CYS 27 HB2 0.10 0.13 0.19 -0.04 2.97 3.35 1x4iA4 CYS 27 HB3 0.13 -0.02 0.11 -0.04 2.97 3.16 1x4iA4 PRO 28 HA 0.06 0.18 0.44 -0.51 4.44 4.62 1x4iA4 PRO 28 HB2 0.03 0.06 0.02 -0.04 2.28 2.35 1x4iA4 PRO 28 HB3 0.03 0.06 0.14 -0.04 2.02 2.21 1x4iA4 PRO 28 HG2 0.09 -0.03 0.06 -0.04 2.03 2.10 1x4iA4 PRO 28 HG3 0.05 0.07 0.08 -0.04 2.03 2.18 1x4iA4 PRO 28 HD2 0.12 -0.09 0.22 -0.04 3.68 3.89 1x4iA4 PRO 28 HD3 0.06 0.22 0.19 -0.04 3.65 4.07 1x4iA4 ILE 29 H 0.13 -0.12 -0.24 -0.55 8.25 7.47 1x4iA4 ILE 29 HA 0.12 0.32 0.85 -0.75 4.18 4.71 1x4iA4 ILE 29 HB -0.35 -0.23 0.03 -0.04 1.89 1.29 1x4iA4 ILE 29 HG12 -0.07 0.26 -0.07 -0.04 1.49 1.57 1x4iA4 ILE 29 HG13 0.05 -0.12 -0.09 -0.04 1.21 1.01 1x4iA4 ILE 29 HG23 -0.46 -0.06 -0.23 -0.04 0.93 0.14 1x4iA4 ILE 29 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 1x4iA4 GLU 30 H 0.22 -0.07 -0.04 -0.55 8.60 8.16 1x4iA4 GLU 30 HA 0.10 -0.14 0.36 -0.75 4.29 3.86 1x4iA4 GLU 30 HB2 0.07 0.25 -0.12 -0.04 2.09 2.25 1x4iA4 GLU 30 HB3 0.05 0.15 -0.11 -0.04 1.99 2.04 1x4iA4 GLU 30 HG2 -0.43 -0.18 0.13 -0.04 2.34 1.82 1x4iA4 GLU 30 HG3 -0.07 0.09 -0.03 -0.04 2.34 2.29 1x4iA4 TRP 31 H -0.12 -0.06 -0.88 -0.55 7.97 6.37 1x4iA4 TRP 31 HA 0.09 0.03 0.29 -0.75 4.62 4.28 1x4iA4 TRP 31 HB2 -0.10 0.09 -0.05 -0.04 3.23 3.13 1x4iA4 TRP 31 HB3 -0.11 -0.08 -0.08 -0.04 3.23 2.92 1x4iA4 TRP 31 HD1 0.01 0.24 -0.14 -0.04 7.22 7.29 1x4iA4 TRP 31 HE1 -0.01 -0.03 -0.02 -0.04 10.20 10.09 1x4iA4 TRP 31 HE3 -0.02 -0.12 -0.15 -0.04 7.59 7.26 1x4iA4 TRP 31 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.38 1x4iA4 TRP 31 HZ3 -0.02 0.03 -0.04 -0.04 7.13 7.06 1x4iA4 TRP 31 HH2 -0.02 -0.01 0.01 -0.04 7.19 7.13 1x4iA4 PHE 32 H 0.39 0.37 0.00 -0.55 8.34 8.55 1x4iA4 PHE 32 HA 0.00 0.09 0.98 -0.75 4.62 4.93 1x4iA4 PHE 32 HB2 0.26 0.11 0.06 -0.04 3.15 3.53 1x4iA4 PHE 32 HB3 0.16 -0.00 0.11 -0.04 3.06 3.29 1x4iA4 PHE 32 HD2 0.20 0.05 -0.02 -0.04 7.28 7.48 1x4iA4 PHE 32 HE2 0.10 0.00 0.02 -0.04 7.38 7.47 1x4iA4 PHE 32 HZ 0.07 0.02 0.02 -0.04 7.32 7.39 1x4iA4 HIS 33 H -0.06 0.03 0.19 -0.55 8.41 8.04 1x4iA4 HIS 33 HA 0.06 0.35 0.61 -0.75 4.63 4.89 1x4iA4 HIS 33 HB2 0.06 -0.13 0.13 -0.04 3.26 3.29 1x4iA4 HIS 33 HB3 -0.03 -0.00 0.14 -0.04 3.20 3.27 1x4iA4 HIS 33 HD2 0.02 -0.00 0.01 -0.04 6.97 6.95 1x4iA4 HIS 33 HE1 -0.16 0.24 0.07 -0.04 7.75 7.85 1x4iA4 TYR 34 H 0.26 0.42 0.27 -0.55 8.29 8.68 1x4iA4 TYR 34 HA -0.08 0.14 0.47 -0.75 4.56 4.34 1x4iA4 TYR 34 HB2 -0.04 -0.03 0.18 -0.04 3.06 3.13 1x4iA4 TYR 34 HB3 -0.05 0.15 -0.01 -0.04 2.98 3.03 1x4iA4 TYR 34 HD2 -0.08 0.05 -0.12 -0.04 7.15 6.96 1x4iA4 TYR 34 HE2 -0.13 -0.07 -0.52 -0.04 6.85 6.10 1x4iA4 GLY 35 H 0.15 0.12 -0.00 -0.55 8.43 8.15 1x4iA4 GLY 35 HA2 0.09 0.14 0.45 -0.51 4.01 4.18 1x4iA4 GLY 35 HA3 0.09 0.09 0.27 -0.51 4.01 3.94 1x4iA4 CYS 36 H 0.18 -0.05 -0.47 -0.55 8.50 7.62 1x4iA4 CYS 36 HA 0.13 0.19 0.49 -0.75 4.58 4.63 1x4iA4 CYS 36 HB2 0.21 -0.08 0.11 -0.04 2.97 3.17 1x4iA4 CYS 36 HB3 0.17 0.02 -0.01 -0.04 2.97 3.11 1x4iA4 VAL 37 H 0.15 0.27 -0.19 -0.55 8.24 7.92 1x4iA4 VAL 37 HA 0.15 0.13 0.68 -0.75 4.13 4.34 1x4iA4 VAL 37 HB 0.46 -0.01 0.03 -0.04 2.12 2.56 1x4iA4 VAL 37 HG13 0.32 -0.04 -0.02 -0.04 0.97 1.19 1x4iA4 VAL 37 HG23 -0.11 0.04 -0.18 -0.04 0.95 0.65 1x4iA4 GLY 38 H 0.07 0.13 -0.31 -0.55 8.43 7.77 1x4iA4 GLY 38 HA2 0.04 -0.02 0.30 -0.51 4.01 3.82 1x4iA4 GLY 38 HA3 0.05 0.12 0.58 -0.51 4.01 4.24 1x4iA4 LEU 39 H -0.03 0.49 0.07 -0.55 8.37 8.34 1x4iA4 LEU 39 HA -0.14 0.17 0.87 -0.75 4.35 4.50 1x4iA4 LEU 39 HB2 -0.71 -0.13 0.08 -0.04 1.64 0.84 1x4iA4 LEU 39 HB3 -0.78 0.17 0.04 -0.04 1.64 1.03 1x4iA4 LEU 39 HG -0.27 0.05 -0.43 -0.04 1.64 0.94 1x4iA4 LEU 39 HD13 -1.49 -0.02 -0.10 -0.04 0.93 -0.73 1x4iA4 LEU 39 HD23 -0.22 0.06 0.01 -0.04 0.89 0.70 1x4iA4 THR 40 H -0.03 0.22 -0.03 -0.55 8.28 7.89 1x4iA4 THR 40 HA 0.05 0.02 0.32 -0.75 4.39 4.02 1x4iA4 THR 40 HB 0.02 0.01 0.03 -0.04 4.32 4.34 1x4iA4 THR 40 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1x4iA4 GLU 41 H -0.05 0.08 -0.37 -0.55 8.60 7.72 1x4iA4 GLU 41 HA 0.11 0.17 0.63 -0.75 4.29 4.44 1x4iA4 GLU 41 HB2 0.03 -0.05 0.12 -0.04 2.09 2.15 1x4iA4 GLU 41 HB3 0.02 0.00 -0.26 -0.04 1.99 1.71 1x4iA4 GLU 41 HG2 -0.03 -0.07 -0.26 -0.04 2.34 1.94 1x4iA4 GLU 41 HG3 -0.01 0.16 -0.13 -0.04 2.34 2.32 1x4iA4 ALA 42 H 0.04 0.10 0.08 -0.55 8.40 8.08 1x4iA4 ALA 42 HA -0.09 0.12 0.39 -0.75 4.34 4.00 1x4iA4 ALA 42 HB3 0.02 0.01 0.02 -0.04 1.41 1.41 1x4iA4 PRO 43 HA -0.06 -0.00 0.36 -0.51 4.44 4.24 1x4iA4 PRO 43 HB2 0.02 0.14 -0.09 -0.04 2.28 2.30 1x4iA4 PRO 43 HB3 -0.08 0.00 0.01 -0.04 2.02 1.91 1x4iA4 PRO 43 HG2 -0.12 0.09 0.07 -0.04 2.03 2.03 1x4iA4 PRO 43 HG3 -0.46 -0.04 0.01 -0.04 2.03 1.50 1x4iA4 PRO 43 HD2 -0.19 0.05 0.13 -0.04 3.68 3.63 1x4iA4 PRO 43 HD3 -0.47 0.19 0.17 -0.04 3.65 3.50 1x4iA4 LYS 44 H -0.02 0.23 0.24 -0.55 8.42 8.32 1x4iA4 LYS 44 HA -0.01 0.02 0.29 -0.75 4.32 3.86 1x4iA4 LYS 44 HB2 -0.00 -0.07 0.14 -0.04 1.87 1.90 1x4iA4 LYS 44 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.72 1x4iA4 LYS 44 HG2 -0.00 -0.00 0.05 -0.04 1.46 1.46 1x4iA4 LYS 44 HG3 -0.01 0.06 0.09 -0.04 1.46 1.56 1x4iA4 LYS 44 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1x4iA4 LYS 44 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.66 1x4iA4 LYS 44 HE2 -0.00 0.01 0.00 -0.04 2.99 2.95 1x4iA4 LYS 44 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1x4iA4 GLY 45 H 0.00 -0.06 -0.32 -0.55 8.43 7.50 1x4iA4 GLY 45 HA2 -0.00 0.12 0.54 -0.51 4.01 4.15 1x4iA4 GLY 45 HA3 0.01 -0.05 0.30 -0.51 4.01 3.76 1x4iA4 LYS 46 H -0.00 0.05 0.12 -0.55 8.42 8.04 1x4iA4 LYS 46 HA -0.09 0.14 0.59 -0.75 4.32 4.20 1x4iA4 LYS 46 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 1x4iA4 LYS 46 HB3 -0.26 0.00 0.01 -0.04 1.79 1.50 1x4iA4 LYS 46 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1x4iA4 LYS 46 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 1x4iA4 LYS 46 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.62 1x4iA4 LYS 46 HD3 -0.08 0.06 0.04 -0.04 1.68 1.66 1x4iA4 LYS 46 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1x4iA4 LYS 46 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1x4iA4 TRP 47 H -0.14 0.21 0.22 -0.55 7.97 7.71 1x4iA4 TRP 47 HA -0.20 0.20 0.91 -0.75 4.62 4.78 1x4iA4 TRP 47 HB2 -0.17 0.11 -0.11 -0.04 3.23 3.02 1x4iA4 TRP 47 HB3 -0.22 0.01 0.03 -0.04 3.23 3.02 1x4iA4 TRP 47 HD1 -0.12 0.05 -0.03 -0.04 7.22 7.07 1x4iA4 TRP 47 HE1 -0.13 0.10 -0.12 -0.04 10.20 10.01 1x4iA4 TRP 47 HE3 -0.19 0.03 -0.36 -0.04 7.59 7.04 1x4iA4 TRP 47 HZ2 -0.19 0.03 -0.08 -0.04 7.44 7.15 1x4iA4 TRP 47 HZ3 -0.10 -0.03 -0.18 -0.04 7.13 6.78 1x4iA4 TRP 47 HH2 -0.50 -0.10 -0.01 -0.04 7.19 6.54 1x4iA4 TYR 48 H -1.06 0.30 0.09 -0.55 8.29 7.08 1x4iA4 TYR 48 HA -0.61 -0.04 0.97 -0.75 4.56 4.12 1x4iA4 TYR 48 HB2 -0.43 0.07 0.10 -0.04 3.06 2.76 1x4iA4 TYR 48 HB3 -0.38 -0.06 0.06 -0.04 2.98 2.55 1x4iA4 TYR 48 HD2 -0.18 -0.05 -0.06 -0.04 7.15 6.82 1x4iA4 TYR 48 HE2 -0.07 0.02 -0.13 -0.04 6.85 6.63 1x4iA4 CYS 49 H -0.91 0.04 0.16 -0.55 8.50 7.24 1x4iA4 CYS 49 HA -1.34 0.19 0.37 -0.75 4.58 3.05 1x4iA4 CYS 49 HB2 -1.93 0.09 0.16 -0.04 2.97 1.26 1x4iA4 CYS 49 HB3 -0.95 0.03 0.18 -0.04 2.97 2.20 1x4iA4 PRO 50 HA -0.20 0.15 0.47 -0.51 4.44 4.35 1x4iA4 PRO 50 HB2 -0.05 0.07 0.05 -0.04 2.28 2.31 1x4iA4 PRO 50 HB3 -0.07 0.13 0.16 -0.04 2.02 2.19 1x4iA4 PRO 50 HG2 -0.05 0.01 0.05 -0.04 2.03 2.00 1x4iA4 PRO 50 HG3 0.01 0.15 0.09 -0.04 2.03 2.23 1x4iA4 PRO 50 HD2 -0.60 -0.00 0.25 -0.04 3.68 3.28 1x4iA4 PRO 50 HD3 -0.15 0.24 0.21 -0.04 3.65 3.90 1x4iA4 GLN 51 H -0.25 -0.01 -0.42 -0.55 8.47 7.25 1x4iA4 GLN 51 HA -0.02 0.22 0.57 -0.75 4.36 4.38 1x4iA4 GLN 51 HB2 0.08 -0.12 0.07 -0.04 2.15 2.13 1x4iA4 GLN 51 HB3 0.07 0.07 -0.02 -0.04 2.02 2.10 1x4iA4 GLN 51 HG2 0.07 0.08 0.02 -0.04 2.40 2.54 1x4iA4 GLN 51 HG3 0.21 -0.06 0.01 -0.04 2.39 2.52 1x4iA4 GLN 51 HE21 0.07 0.07 0.01 -0.04 6.97 7.08 1x4iA4 GLN 51 HE22 0.07 0.02 0.02 -0.04 7.69 7.76 1x4iA4 CYS 52 H -0.18 0.12 -0.23 -0.55 8.50 7.66 1x4iA4 CYS 52 HA -0.07 0.20 0.67 -0.75 4.58 4.62 1x4iA4 CYS 52 HB2 -0.16 0.01 0.12 -0.04 2.97 2.90 1x4iA4 CYS 52 HB3 -0.14 0.06 -0.03 -0.04 2.97 2.83 1x4iA4 THR 53 H -0.21 0.43 0.03 -0.55 8.28 7.97 1x4iA4 THR 53 HA -0.19 0.03 0.29 -0.75 4.39 3.77 1x4iA4 THR 53 HB -0.17 0.03 0.02 -0.04 4.32 4.16 1x4iA4 THR 53 HG23 -0.13 0.00 -0.01 -0.04 1.22 1.05 1x4iA4 ALA 54 H -0.11 0.09 -0.83 -0.55 8.40 7.00 1x4iA4 ALA 54 HA -0.07 0.08 0.44 -0.75 4.34 4.04 1x4iA4 ALA 54 HB3 -0.05 0.04 0.02 -0.04 1.41 1.38 1x4iA4 ALA 55 H -0.07 0.23 -0.20 -0.55 8.40 7.81 1x4iA4 ALA 55 HA -0.04 0.08 0.49 -0.75 4.34 4.12 1x4iA4 ALA 55 HB3 -0.04 0.02 0.14 -0.04 1.41 1.48 1x4iA4 MET 56 H -0.10 0.66 -0.02 -0.55 8.47 8.48 1x4iA4 MET 56 HA -0.08 0.06 0.30 -0.75 4.52 4.05 1x4iA4 MET 56 HB2 -0.15 0.02 -0.04 -0.04 2.15 1.94 1x4iA4 MET 56 HB3 -0.13 0.01 -0.06 -0.04 2.03 1.81 1x4iA4 MET 56 HG2 -0.11 0.02 -0.04 -0.04 2.63 2.45 1x4iA4 MET 56 HG3 -0.15 0.02 -0.14 -0.04 2.56 2.26 1x4iA4 MET 56 HE3 -0.46 -0.03 -0.17 -0.04 2.10 1.40 1x4iA4 LYS 57 H -0.09 0.32 -0.49 -0.55 8.42 7.61 1x4iA4 LYS 57 HA -0.07 0.00 0.33 -0.75 4.32 3.83 1x4iA4 LYS 57 HB2 -0.07 0.15 0.16 -0.04 1.87 2.07 1x4iA4 LYS 57 HB3 -0.07 -0.04 -0.08 -0.04 1.79 1.56 1x4iA4 LYS 57 HG2 -0.08 -0.08 -0.02 -0.04 1.46 1.24 1x4iA4 LYS 57 HG3 -0.10 0.15 0.07 -0.04 1.46 1.54 1x4iA4 LYS 57 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.56 1x4iA4 LYS 57 HD3 -0.07 -0.04 -0.03 -0.04 1.68 1.49 1x4iA4 LYS 57 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.82 1x4iA4 LYS 57 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.83 1x4iA4 ARG 58 H -0.05 0.41 -0.22 -0.55 8.46 8.04 1x4iA4 ARG 58 HA -0.03 -0.01 0.37 -0.75 4.34 3.91 1x4iA4 ARG 58 HB2 -0.03 0.15 0.20 -0.04 1.90 2.17 1x4iA4 ARG 58 HB3 -0.02 -0.06 0.06 -0.04 1.80 1.73 1x4iA4 ARG 58 HG2 -0.03 -0.07 0.08 -0.04 1.67 1.62 1x4iA4 ARG 58 HG3 -0.04 0.28 0.15 -0.04 1.67 2.02 1x4iA4 ARG 58 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.11 1x4iA4 ARG 58 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 1x4iA4 ARG 59 H -0.04 0.26 -0.77 -0.55 8.46 7.35 1x4iA4 ARG 59 HA -0.02 0.10 0.70 -0.75 4.34 4.37 1x4iA4 ARG 59 HB2 -0.04 0.09 0.08 -0.04 1.90 1.98 1x4iA4 ARG 59 HB3 -0.03 -0.08 0.20 -0.04 1.80 1.85 1x4iA4 ARG 59 HG2 -0.02 -0.02 0.00 -0.04 1.67 1.59 1x4iA4 ARG 59 HG3 -0.03 0.03 -0.10 -0.04 1.67 1.53 1x4iA4 ARG 59 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 1x4iA4 ARG 59 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.07 1x4iA4 GLY 60 H -0.04 0.46 -0.56 -0.55 8.43 7.74 1x4iA4 GLY 60 HA2 -0.03 0.10 0.70 -0.51 4.01 4.27 1x4iA4 GLY 60 HA3 -0.04 -0.06 0.34 -0.51 4.01 3.73 1x4iA4 SER 61 H -0.04 0.19 0.12 -0.55 8.46 8.18 1x4iA4 SER 61 HA -0.05 0.10 0.56 -0.75 4.49 4.35 1x4iA4 SER 61 HB2 0.02 0.16 -0.25 -0.04 3.95 3.84 1x4iA4 SER 61 HB3 0.02 -0.04 -0.00 -0.04 3.93 3.86 1x4iA4 ARG 62 H -0.20 0.23 0.01 -0.55 8.46 7.94 1x4iA4 ARG 62 HA -0.06 0.18 0.88 -0.75 4.34 4.58 1x4iA4 ARG 62 HB2 -0.13 0.02 0.11 -0.04 1.90 1.86 1x4iA4 ARG 62 HB3 -0.10 -0.01 0.13 -0.04 1.80 1.78 1x4iA4 ARG 62 HG2 -0.07 0.03 -0.32 -0.04 1.67 1.27 1x4iA4 ARG 62 HG3 -0.07 0.01 -0.05 -0.04 1.67 1.51 1x4iA4 ARG 62 HD2 -0.04 0.02 0.03 -0.04 3.22 3.18 1x4iA4 ARG 62 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.10 1x4iA4 HIS 63 H 0.03 0.25 -0.13 -0.55 8.41 8.01 1x4iA4 HIS 63 HA -0.01 0.19 0.97 -0.75 4.63 5.03 1x4iA4 HIS 63 HB2 -0.01 0.00 0.08 -0.04 3.26 3.29 1x4iA4 HIS 63 HB3 -0.01 0.05 0.02 -0.04 3.20 3.22 1x4iA4 HIS 63 HD2 -0.01 0.00 -0.07 -0.04 6.97 6.84 1x4iA4 HIS 63 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.70 1x4iA4 LYS 64 H 0.03 0.21 0.03 -0.55 8.42 8.14 1x4iA4 LYS 64 HA 0.02 0.05 0.31 -0.75 4.32 3.94 1x4iA4 LYS 64 HB2 0.05 0.02 -0.29 -0.04 1.87 1.60 1x4iA4 LYS 64 HB3 0.02 0.02 0.23 -0.04 1.79 2.03 1x4iA4 LYS 64 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 1x4iA4 LYS 64 HG3 0.02 0.02 0.07 -0.04 1.46 1.53 1x4iA4 LYS 64 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 1x4iA4 LYS 64 HD3 0.05 -0.07 0.09 -0.04 1.68 1.71 1x4iA4 LYS 64 HE2 0.10 0.01 -0.00 -0.04 2.99 3.06 1x4iA4 LYS 64 HE3 0.07 0.01 -0.13 -0.04 2.99 2.89 1x4iA4 SER 65 H 0.01 -0.07 -0.47 -0.55 8.46 7.38 1x4iA4 SER 65 HA 0.01 0.24 0.85 -0.75 4.49 4.84 1x4iA4 SER 65 HB2 0.02 0.07 -0.08 -0.04 3.95 3.92 1x4iA4 SER 65 HB3 -0.00 -0.02 -0.06 -0.04 3.93 3.81 1x4iA4 GLY 66 H -0.00 0.19 0.09 -0.55 8.43 8.17 1x4iA4 GLY 66 HA2 -0.01 0.07 0.41 -0.51 4.01 3.97 1x4iA4 GLY 66 HA3 -0.01 0.08 0.29 -0.51 4.01 3.87 1x4iA4 PRO 67 HA -0.01 0.04 0.47 -0.51 4.44 4.43 1x4iA4 PRO 67 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.20 1x4iA4 PRO 67 HB3 -0.01 0.04 0.08 -0.04 2.02 2.08 1x4iA4 PRO 67 HG2 -0.01 0.01 0.13 -0.04 2.03 2.13 1x4iA4 PRO 67 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1x4iA4 PRO 67 HD2 -0.01 0.13 0.21 -0.04 3.68 3.97 1x4iA4 PRO 67 HD3 -0.02 0.13 0.13 -0.04 3.65 3.85 1x4iA4 SER 68 H -0.01 0.16 0.16 -0.55 8.46 8.22 1x4iA4 SER 68 HA -0.00 0.11 0.66 -0.75 4.49 4.50 1x4iA4 SER 68 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 1x4iA4 SER 68 HB3 -0.00 0.05 0.08 -0.04 3.93 4.02 1x4iA4 SER 69 H -0.00 0.29 0.11 -0.55 8.46 8.31 1x4iA4 SER 69 HA -0.00 0.13 0.59 -0.75 4.49 4.45 1x4iA4 SER 69 HB2 -0.00 0.00 0.12 -0.04 3.95 4.02 1x4iA4 SER 69 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.87 1x4iA4 GLY 70 H -0.00 0.18 0.00 -0.55 8.43 8.07 1x4iA4 GLY 70 HA2 -0.00 0.09 0.08 -0.51 4.01 3.67 1x4iA4 GLY 70 HA3 -0.00 0.18 0.37 -0.51 4.01 4.04