============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 10 1.000 1.818 4.733 5.296 -99.200 -91.000 HIS 18 0.900 4.421 -0.873 2.638 -99.200 -91.000 HIS 26 0.900 13.437 -0.747 -1.628 -99.200 -91.000 HIS 33 0.900 9.852 7.369 -5.671 -99.200 -91.000 PHE 36 1.000 -3.344 6.210 -5.656 -99.200 -91.000 PHE 46 1.000 10.256 -6.887 -1.436 -99.200 -91.000 TYR 48 0.840 6.003 -6.317 -6.027 -99.200 -91.000 TRP 59 1.040 -0.110 -1.259 -6.473 -99.200 -91.000 TRP6 59 1.020 -1.628 -2.595 -5.174 -99.200 -91.000 TYR 67 0.840 -2.698 -5.118 -1.004 -99.200 -91.000 TYR 74 0.840 -6.566 -6.645 -5.139 -99.200 -91.000 PHE 82 1.000 -2.799 -4.112 7.905 -99.200 -91.000 TYR 97 0.840 0.680 9.574 3.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2giwA4 GLY 1 HA2 0.01 -0.04 0.06 -0.51 4.01 3.53 2giwA4 GLY 1 HA3 0.02 -0.16 -0.15 -0.51 4.01 3.21 2giwA4 ASP 2 H 0.02 -0.00 0.12 -0.55 8.40 7.99 2giwA4 ASP 2 HA 0.01 0.32 0.75 -0.75 4.63 4.95 2giwA4 ASP 2 HB2 0.01 0.11 0.06 -0.04 2.71 2.84 2giwA4 ASP 2 HB3 0.00 -0.34 0.06 -0.04 2.70 2.38 2giwA4 VAL 3 H 0.01 0.17 0.20 -0.55 8.24 8.06 2giwA4 VAL 3 HA 0.05 0.14 0.50 -0.75 4.13 4.06 2giwA4 VAL 3 HB 0.02 0.11 0.06 -0.04 2.12 2.27 2giwA4 VAL 3 HG13 -0.00 0.01 0.04 -0.04 0.97 0.98 2giwA4 VAL 3 HG23 0.06 0.03 -0.03 -0.04 0.95 0.97 2giwA4 GLU 4 H -0.01 0.03 0.00 -0.55 8.60 8.08 2giwA4 GLU 4 HA -0.06 0.17 0.39 -0.75 4.29 4.04 2giwA4 GLU 4 HB2 -0.01 -0.10 0.13 -0.04 2.09 2.07 2giwA4 GLU 4 HB3 -0.02 0.10 0.00 -0.04 1.99 2.03 2giwA4 GLU 4 HG2 -0.02 -0.06 0.07 -0.04 2.34 2.30 2giwA4 GLU 4 HG3 -0.01 0.07 0.04 -0.04 2.34 2.40 2giwA4 LYS 5 H -0.01 0.00 -0.17 -0.55 8.42 7.69 2giwA4 LYS 5 HA -0.01 0.12 0.38 -0.75 4.32 4.06 2giwA4 LYS 5 HB2 0.01 -0.08 0.10 -0.04 1.87 1.86 2giwA4 LYS 5 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 2giwA4 LYS 5 HG2 -0.00 0.00 0.02 -0.04 1.46 1.44 2giwA4 LYS 5 HG3 0.00 0.01 0.05 -0.04 1.46 1.47 2giwA4 LYS 5 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2giwA4 LYS 5 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2giwA4 LYS 5 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2giwA4 LYS 5 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2giwA4 GLY 6 H 0.02 0.43 -0.40 -0.55 8.43 7.94 2giwA4 GLY 6 HA2 0.09 -0.11 0.08 -0.51 4.01 3.56 2giwA4 GLY 6 HA3 0.10 0.25 0.12 -0.51 4.01 3.98 2giwA4 LYS 7 H -0.16 0.68 -0.07 -0.55 8.42 8.32 2giwA4 LYS 7 HA -0.76 -0.00 0.35 -0.75 4.32 3.15 2giwA4 LYS 7 HB2 -1.52 0.00 0.11 -0.04 1.87 0.43 2giwA4 LYS 7 HB3 -0.98 0.05 0.18 -0.04 1.79 0.99 2giwA4 LYS 7 HG2 -0.22 0.13 0.16 -0.04 1.46 1.48 2giwA4 LYS 7 HG3 -0.28 -0.02 -0.12 -0.04 1.46 1.00 2giwA4 LYS 7 HD2 -0.24 0.01 -0.00 -0.04 1.69 1.41 2giwA4 LYS 7 HD3 -0.17 -0.01 -0.05 -0.04 1.68 1.41 2giwA4 LYS 7 HE2 -0.09 -0.02 0.01 -0.04 2.99 2.85 2giwA4 LYS 7 HE3 -0.10 0.03 -0.02 -0.04 2.99 2.86 2giwA4 LYS 8 H -0.09 0.49 -0.26 -0.55 8.42 8.01 2giwA4 LYS 8 HA -0.04 0.06 0.39 -0.75 4.32 3.97 2giwA4 LYS 8 HB2 -0.04 0.02 0.08 -0.04 1.87 1.89 2giwA4 LYS 8 HB3 -0.02 0.01 0.15 -0.04 1.79 1.89 2giwA4 LYS 8 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.31 2giwA4 LYS 8 HG3 -0.01 -0.00 -0.19 -0.04 1.46 1.22 2giwA4 LYS 8 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2giwA4 LYS 8 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 2giwA4 LYS 8 HE2 -0.02 -0.01 0.05 -0.04 2.99 2.96 2giwA4 LYS 8 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.92 2giwA4 ILE 9 H 0.02 0.62 -0.04 -0.55 8.25 8.30 2giwA4 ILE 9 HA 0.01 0.05 0.38 -0.75 4.18 3.87 2giwA4 ILE 9 HB 0.05 0.12 0.16 -0.04 1.89 2.18 2giwA4 ILE 9 HG12 0.01 -0.00 0.09 -0.04 1.49 1.55 2giwA4 ILE 9 HG13 0.02 -0.13 0.00 -0.04 1.21 1.07 2giwA4 ILE 9 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 2giwA4 ILE 9 HD13 0.01 0.00 0.00 -0.04 0.88 0.85 2giwA4 PHE 10 H 0.17 0.63 -0.04 -0.55 8.34 8.55 2giwA4 PHE 10 HA 0.00 -0.01 0.51 -0.75 4.62 4.37 2giwA4 PHE 10 HB2 0.13 -0.04 0.14 -0.04 3.15 3.34 2giwA4 PHE 10 HB3 0.02 0.11 0.21 -0.04 3.06 3.36 2giwA4 PHE 10 HD2 0.03 0.03 0.02 -0.04 7.28 7.32 2giwA4 PHE 10 HE2 -0.05 0.03 -0.01 -0.04 7.38 7.30 2giwA4 PHE 10 HZ -0.01 0.17 0.03 -0.04 7.32 7.47 2giwA4 VAL 11 H 0.23 0.66 -0.04 -0.55 8.24 8.54 2giwA4 VAL 11 HA -0.20 -0.14 0.27 -0.75 4.13 3.31 2giwA4 VAL 11 HB 0.05 0.16 0.22 -0.04 2.12 2.51 2giwA4 VAL 11 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2giwA4 VAL 11 HG23 0.23 0.00 0.06 -0.04 0.95 1.20 2giwA4 GLN 12 H -0.04 0.51 -0.30 -0.55 8.47 8.09 2giwA4 GLN 12 HA -0.04 -0.02 0.42 -0.75 4.36 3.97 2giwA4 GLN 12 HB2 -0.02 0.05 0.15 -0.04 2.15 2.29 2giwA4 GLN 12 HB3 -0.03 0.12 0.14 -0.04 2.02 2.22 2giwA4 GLN 12 HG2 -0.02 0.02 0.01 -0.04 2.40 2.37 2giwA4 GLN 12 HG3 -0.01 -0.04 0.06 -0.04 2.39 2.35 2giwA4 GLN 12 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 2giwA4 GLN 12 HE22 -0.00 -0.04 0.00 -0.04 7.69 7.61 2giwA4 LYS 13 H -0.15 0.50 -0.08 -0.55 8.42 8.13 2giwA4 LYS 13 HA -0.06 0.17 0.88 -0.75 4.32 4.57 2giwA4 LYS 13 HB2 0.06 -0.01 0.14 -0.04 1.87 2.02 2giwA4 LYS 13 HB3 0.01 -0.02 -0.10 -0.04 1.79 1.64 2giwA4 LYS 13 HG2 -0.10 0.11 0.08 -0.04 1.46 1.51 2giwA4 LYS 13 HG3 0.07 -0.07 -0.05 -0.04 1.46 1.37 2giwA4 LYS 13 HD2 -0.00 0.03 0.03 -0.04 1.69 1.70 2giwA4 LYS 13 HD3 0.03 -0.13 -0.09 -0.04 1.68 1.44 2giwA4 LYS 13 HE2 0.10 -0.02 -0.01 -0.04 2.99 3.03 2giwA4 LYS 13 HE3 0.05 0.04 -0.01 -0.04 2.99 3.02 2giwA4 CYS 14 H -0.42 0.59 0.23 -0.55 8.50 8.35 2giwA4 CYS 14 HA -0.31 0.20 0.76 -0.75 4.58 4.47 2giwA4 CYS 14 HB2 -1.87 -0.02 0.02 -0.04 2.97 1.06 2giwA4 CYS 14 HB3 -0.54 -0.03 0.01 -0.04 2.97 2.37 2giwA4 ALA 15 H -0.53 0.23 0.04 -0.55 8.40 7.58 2giwA4 ALA 15 HA -0.02 0.10 -0.15 -0.75 4.34 3.51 2giwA4 ALA 15 HB3 -0.03 0.07 0.02 -0.04 1.41 1.43 2giwA4 GLN 16 H -0.11 0.14 -0.47 -0.55 8.47 7.48 2giwA4 GLN 16 HA -0.04 0.02 0.36 -0.75 4.36 3.95 2giwA4 GLN 16 HB2 -0.04 0.01 -0.03 -0.04 2.15 2.05 2giwA4 GLN 16 HB3 -0.05 0.01 -0.00 -0.04 2.02 1.94 2giwA4 GLN 16 HG2 -0.10 -0.08 -0.44 -0.04 2.40 1.74 2giwA4 GLN 16 HG3 -0.07 0.05 -0.16 -0.04 2.39 2.16 2giwA4 GLN 16 HE21 -0.03 0.59 0.13 -0.04 6.97 7.61 2giwA4 GLN 16 HE22 0.03 -0.10 0.07 -0.04 7.69 7.65 2giwA4 CYS 17 H -0.08 0.37 -0.33 -0.55 8.50 7.91 2giwA4 CYS 17 HA -0.11 0.34 0.76 -0.75 4.58 4.82 2giwA4 CYS 17 HB2 -0.20 -0.00 0.03 -0.04 2.97 2.75 2giwA4 CYS 17 HB3 -0.30 0.03 -0.19 -0.04 2.97 2.47 2giwA4 HIS 18 H 0.05 0.29 -0.08 -0.55 8.41 8.12 2giwA4 HIS 18 HA 0.06 0.16 0.46 -0.75 4.63 4.55 2giwA4 HIS 18 HB2 0.10 -0.04 -0.10 -0.04 3.26 3.18 2giwA4 HIS 18 HB3 0.21 -0.16 0.01 -0.04 3.20 3.22 2giwA4 HIS 18 HD2 -0.12 0.04 -0.06 -0.04 6.97 6.78 2giwA4 HIS 18 HE1 -0.01 -0.06 -0.05 -0.04 7.75 7.59 2giwA4 THR 19 H 0.07 0.38 -0.13 -0.55 8.28 8.05 2giwA4 THR 19 HA 0.16 0.06 0.49 -0.75 4.39 4.35 2giwA4 THR 19 HB 0.02 0.11 0.23 -0.04 4.32 4.64 2giwA4 THR 19 HG23 0.04 -0.03 -0.05 -0.04 1.22 1.15 2giwA4 VAL 20 H 0.26 0.64 -0.06 -0.55 8.24 8.52 2giwA4 VAL 20 HA 0.06 -0.11 0.49 -0.75 4.13 3.82 2giwA4 VAL 20 HB 0.05 -0.26 0.04 -0.04 2.12 1.91 2giwA4 VAL 20 HG13 -0.09 0.07 0.11 -0.04 0.97 1.02 2giwA4 VAL 20 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.75 2giwA4 GLU 21 H 0.04 0.27 0.05 -0.55 8.60 8.42 2giwA4 GLU 21 HA 0.06 0.09 0.33 -0.75 4.29 4.01 2giwA4 GLU 21 HB2 0.08 -0.01 -0.39 -0.04 2.09 1.73 2giwA4 GLU 21 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 2giwA4 GLU 21 HG2 0.04 0.00 0.05 -0.04 2.34 2.40 2giwA4 GLU 21 HG3 0.07 0.04 0.11 -0.04 2.34 2.53 2giwA4 LYS 22 H 0.02 0.04 0.01 -0.55 8.42 7.94 2giwA4 LYS 22 HA -0.04 -0.05 0.34 -0.75 4.32 3.82 2giwA4 LYS 22 HB2 0.01 0.22 -0.09 -0.04 1.87 1.96 2giwA4 LYS 22 HB3 -0.01 0.02 0.06 -0.04 1.79 1.81 2giwA4 LYS 22 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 2giwA4 LYS 22 HG3 0.03 -0.07 -0.28 -0.04 1.46 1.10 2giwA4 LYS 22 HD2 0.02 0.04 -0.08 -0.04 1.69 1.64 2giwA4 LYS 22 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 2giwA4 LYS 22 HE2 0.07 -0.04 -0.06 -0.04 2.99 2.91 2giwA4 LYS 22 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.92 2giwA4 GLY 23 H -0.05 -0.12 0.14 -0.55 8.43 7.86 2giwA4 GLY 23 HA2 -0.06 -0.04 0.30 -0.51 4.01 3.70 2giwA4 GLY 23 HA3 -0.03 0.26 0.80 -0.51 4.01 4.52 2giwA4 GLY 24 H -0.07 -0.11 0.14 -0.55 8.43 7.84 2giwA4 GLY 24 HA2 -0.01 0.19 0.33 -0.51 4.01 4.01 2giwA4 GLY 24 HA3 -0.03 -0.04 0.24 -0.51 4.01 3.67 2giwA4 LYS 25 H -0.18 -0.13 -0.19 -0.55 8.42 7.37 2giwA4 LYS 25 HA -0.20 -0.06 0.33 -0.75 4.32 3.64 2giwA4 LYS 25 HB2 -0.05 0.08 -0.13 -0.04 1.87 1.72 2giwA4 LYS 25 HB3 -0.05 0.18 0.35 -0.04 1.79 2.23 2giwA4 LYS 25 HG2 -0.02 0.05 0.01 -0.04 1.46 1.45 2giwA4 LYS 25 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.32 2giwA4 LYS 25 HD2 0.00 -0.10 0.06 -0.04 1.69 1.61 2giwA4 LYS 25 HD3 -0.02 0.04 -0.00 -0.04 1.68 1.66 2giwA4 LYS 25 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 2giwA4 LYS 25 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 2giwA4 HIS 26 H -0.07 0.11 0.08 -0.55 8.41 7.98 2giwA4 HIS 26 HA 0.06 0.22 0.47 -0.75 4.63 4.62 2giwA4 HIS 26 HB2 0.01 -0.00 0.21 -0.04 3.26 3.45 2giwA4 HIS 26 HB3 0.20 0.03 0.16 -0.04 3.20 3.55 2giwA4 HIS 26 HD2 0.21 -0.05 0.12 -0.04 6.97 7.21 2giwA4 HIS 26 HE1 0.05 0.05 0.04 -0.04 7.75 7.85 2giwA4 LYS 27 H -0.04 0.73 -0.14 -0.55 8.42 8.42 2giwA4 LYS 27 HA -0.09 -0.04 0.49 -0.75 4.32 3.93 2giwA4 LYS 27 HB2 -0.05 -0.10 0.01 -0.04 1.87 1.70 2giwA4 LYS 27 HB3 -0.05 0.17 0.18 -0.04 1.79 2.05 2giwA4 LYS 27 HG2 -0.06 0.08 -0.08 -0.04 1.46 1.36 2giwA4 LYS 27 HG3 -0.06 -0.09 -0.01 -0.04 1.46 1.26 2giwA4 LYS 27 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.56 2giwA4 LYS 27 HD3 -0.04 0.11 0.06 -0.04 1.68 1.77 2giwA4 LYS 27 HE2 -0.04 0.07 0.01 -0.04 2.99 2.99 2giwA4 LYS 27 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.85 2giwA4 THR 28 H -0.22 0.23 0.25 -0.55 8.28 7.99 2giwA4 THR 28 HA -0.13 -0.07 0.30 -0.75 4.39 3.73 2giwA4 THR 28 HB -0.08 0.22 0.08 -0.04 4.32 4.50 2giwA4 THR 28 HG23 -0.03 -0.01 0.09 -0.04 1.22 1.23 2giwA4 GLY 29 H -0.07 0.20 -0.74 -0.55 8.43 7.28 2giwA4 GLY 29 HA2 -0.00 -0.05 0.36 -0.51 4.01 3.81 2giwA4 GLY 29 HA3 -0.58 0.12 0.03 -0.51 4.01 3.07 2giwA4 PRO 30 HA 0.50 0.01 0.66 -0.51 4.44 5.11 2giwA4 PRO 30 HB2 0.28 0.12 -0.09 -0.04 2.28 2.56 2giwA4 PRO 30 HB3 0.39 0.02 0.06 -0.04 2.02 2.45 2giwA4 PRO 30 HG2 0.17 0.02 -0.04 -0.04 2.03 2.14 2giwA4 PRO 30 HG3 0.05 0.02 -0.02 -0.04 2.03 2.04 2giwA4 PRO 30 HD2 0.27 0.11 0.11 -0.04 3.68 4.13 2giwA4 PRO 30 HD3 0.40 0.08 0.03 -0.04 3.65 4.12 2giwA4 ASN 31 H 0.17 0.05 0.01 -0.55 8.53 8.22 2giwA4 ASN 31 HA 0.16 0.06 0.38 -0.75 4.76 4.62 2giwA4 ASN 31 HB2 0.04 -0.05 -0.08 -0.04 2.88 2.76 2giwA4 ASN 31 HB3 -0.02 0.07 -0.08 -0.04 2.79 2.73 2giwA4 ASN 31 HD21 0.22 0.00 0.13 -0.04 7.03 7.34 2giwA4 ASN 31 HD22 0.31 0.05 0.05 -0.04 7.74 8.11 2giwA4 LEU 32 H 0.06 0.12 0.02 -0.55 8.37 8.03 2giwA4 LEU 32 HA -0.03 0.19 0.05 -0.75 4.35 3.80 2giwA4 LEU 32 HB2 -0.18 -0.04 0.12 -0.04 1.64 1.49 2giwA4 LEU 32 HB3 -0.24 -0.02 0.07 -0.04 1.64 1.40 2giwA4 LEU 32 HG -0.08 0.01 0.04 -0.04 1.64 1.56 2giwA4 LEU 32 HD13 -0.37 -0.01 -0.01 -0.04 0.93 0.50 2giwA4 LEU 32 HD23 -0.34 0.04 -0.11 -0.04 0.89 0.44 2giwA4 HIS 33 H 0.16 0.69 -0.18 -0.55 8.41 8.52 2giwA4 HIS 33 HA -0.01 0.04 0.34 -0.75 4.63 4.25 2giwA4 HIS 33 HB2 0.03 -0.15 -0.05 -0.04 3.26 3.06 2giwA4 HIS 33 HB3 0.06 0.07 0.15 -0.04 3.20 3.43 2giwA4 HIS 33 HD2 0.05 0.01 0.04 -0.04 6.97 7.03 2giwA4 HIS 33 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 2giwA4 GLY 34 H -0.09 0.42 0.15 -0.55 8.43 8.36 2giwA4 GLY 34 HA2 -0.09 -0.02 0.35 -0.51 4.01 3.74 2giwA4 GLY 34 HA3 -0.12 0.17 0.60 -0.51 4.01 4.15 2giwA4 LEU 35 H -0.08 0.06 0.04 -0.55 8.37 7.85 2giwA4 LEU 35 HA -0.03 0.21 0.67 -0.75 4.35 4.45 2giwA4 LEU 35 HB2 -0.35 -0.02 0.14 -0.04 1.64 1.37 2giwA4 LEU 35 HB3 -0.69 0.05 0.11 -0.04 1.64 1.06 2giwA4 LEU 35 HG -0.90 -0.02 -0.01 -0.04 1.64 0.66 2giwA4 LEU 35 HD13 -0.28 0.06 -0.25 -0.04 0.93 0.42 2giwA4 LEU 35 HD23 -0.55 -0.01 -0.03 -0.04 0.89 0.26 2giwA4 PHE 36 H -0.46 0.03 0.14 -0.55 8.34 7.50 2giwA4 PHE 36 HA 0.06 0.20 0.38 -0.75 4.62 4.51 2giwA4 PHE 36 HB2 -0.03 -0.01 0.19 -0.04 3.15 3.26 2giwA4 PHE 36 HB3 -0.00 0.00 0.07 -0.04 3.06 3.09 2giwA4 PHE 36 HD2 -0.03 -0.05 0.09 -0.04 7.28 7.25 2giwA4 PHE 36 HE2 -0.06 -0.15 -0.34 -0.04 7.38 6.78 2giwA4 PHE 36 HZ -0.05 0.01 -0.07 -0.04 7.32 7.17 2giwA4 GLY 37 H 0.08 0.55 0.18 -0.55 8.43 8.69 2giwA4 GLY 37 HA2 0.05 -0.09 0.35 -0.51 4.01 3.82 2giwA4 GLY 37 HA3 0.06 0.11 0.64 -0.51 4.01 4.31 2giwA4 ARG 38 H 0.04 0.55 -0.52 -0.55 8.46 7.99 2giwA4 ARG 38 HA 0.02 -0.00 0.43 -0.75 4.34 4.04 2giwA4 ARG 38 HB2 0.02 -0.13 -0.28 -0.04 1.90 1.46 2giwA4 ARG 38 HB3 0.06 0.10 -0.14 -0.04 1.80 1.79 2giwA4 ARG 38 HG2 0.03 0.03 -0.04 -0.04 1.67 1.66 2giwA4 ARG 38 HG3 0.01 -0.08 -0.05 -0.04 1.67 1.51 2giwA4 ARG 38 HD2 0.03 -0.09 0.02 -0.04 3.22 3.13 2giwA4 ARG 38 HD3 -0.01 0.04 0.09 -0.04 3.22 3.31 2giwA4 LYS 39 H 0.01 0.11 0.16 -0.55 8.42 8.14 2giwA4 LYS 39 HA -0.07 0.05 0.45 -0.75 4.32 4.00 2giwA4 LYS 39 HB2 -0.06 0.02 -0.06 -0.04 1.87 1.73 2giwA4 LYS 39 HB3 -0.03 -0.04 0.05 -0.04 1.79 1.72 2giwA4 LYS 39 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.37 2giwA4 LYS 39 HG3 0.00 -0.06 0.12 -0.04 1.46 1.48 2giwA4 LYS 39 HD2 0.00 -0.02 -0.11 -0.04 1.69 1.52 2giwA4 LYS 39 HD3 -0.03 0.23 -0.18 -0.04 1.68 1.66 2giwA4 LYS 39 HE2 -0.02 0.08 -0.08 -0.04 2.99 2.93 2giwA4 LYS 39 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.82 2giwA4 THR 40 H -0.20 0.44 0.30 -0.55 8.28 8.27 2giwA4 THR 40 HA 0.13 0.19 0.60 -0.75 4.39 4.55 2giwA4 THR 40 HB 0.01 0.08 0.09 -0.04 4.32 4.46 2giwA4 THR 40 HG23 -0.59 0.01 0.05 -0.04 1.22 0.65 2giwA4 GLY 41 H 0.28 0.09 0.09 -0.55 8.43 8.34 2giwA4 GLY 41 HA2 0.18 0.00 0.41 -0.51 4.01 4.09 2giwA4 GLY 41 HA3 0.01 0.03 0.46 -0.51 4.01 4.00 2giwA4 GLN 42 H 0.19 -0.02 -0.30 -0.55 8.47 7.79 2giwA4 GLN 42 HA -0.12 0.03 0.44 -0.75 4.36 3.97 2giwA4 GLN 42 HB2 -0.03 0.22 -0.10 -0.04 2.15 2.20 2giwA4 GLN 42 HB3 0.01 0.05 -0.18 -0.04 2.02 1.85 2giwA4 GLN 42 HG2 -0.02 -0.07 -0.31 -0.04 2.40 1.96 2giwA4 GLN 42 HG3 -0.05 0.02 -0.05 -0.04 2.39 2.28 2giwA4 GLN 42 HE21 -0.03 0.00 -0.05 -0.04 6.97 6.85 2giwA4 GLN 42 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.55 2giwA4 ALA 43 H -0.24 0.22 0.09 -0.55 8.40 7.92 2giwA4 ALA 43 HA 0.00 0.25 0.53 -0.75 4.34 4.37 2giwA4 ALA 43 HB3 -0.09 -0.03 -0.25 -0.04 1.41 1.00 2giwA4 PRO 44 HA -0.03 0.15 0.46 -0.51 4.44 4.51 2giwA4 PRO 44 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 2giwA4 PRO 44 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 2giwA4 PRO 44 HG2 -0.01 -0.06 0.05 -0.04 2.03 1.97 2giwA4 PRO 44 HG3 0.02 0.08 0.05 -0.04 2.03 2.13 2giwA4 PRO 44 HD2 -0.00 0.08 0.15 -0.04 3.68 3.87 2giwA4 PRO 44 HD3 0.01 0.22 0.08 -0.04 3.65 3.92 2giwA4 GLY 45 H -0.05 0.03 -0.31 -0.55 8.43 7.55 2giwA4 GLY 45 HA2 -0.02 0.24 0.78 -0.51 4.01 4.50 2giwA4 GLY 45 HA3 -0.01 -0.03 0.29 -0.51 4.01 3.74 2giwA4 PHE 46 H 0.04 0.13 0.05 -0.55 8.34 8.01 2giwA4 PHE 46 HA -0.06 0.14 0.48 -0.75 4.62 4.42 2giwA4 PHE 46 HB2 -0.04 0.05 0.12 -0.04 3.15 3.25 2giwA4 PHE 46 HB3 -0.11 -0.02 0.22 -0.04 3.06 3.11 2giwA4 PHE 46 HD2 0.05 0.02 0.00 -0.04 7.28 7.31 2giwA4 PHE 46 HE2 0.12 -0.01 -0.16 -0.04 7.38 7.28 2giwA4 PHE 46 HZ 0.13 0.03 -0.14 -0.04 7.32 7.30 2giwA4 THR 47 H -0.22 0.66 0.19 -0.55 8.28 8.36 2giwA4 THR 47 HA -1.02 0.06 0.47 -0.75 4.39 3.14 2giwA4 THR 47 HB -0.30 0.19 -0.01 -0.04 4.32 4.16 2giwA4 THR 47 HG23 -0.22 0.04 0.03 -0.04 1.22 1.02 2giwA4 TYR 48 H -1.18 0.13 -0.81 -0.55 8.29 5.88 2giwA4 TYR 48 HA -0.33 0.02 0.18 -0.75 4.56 3.67 2giwA4 TYR 48 HB2 -0.05 -0.07 0.10 -0.04 3.06 3.00 2giwA4 TYR 48 HB3 -0.24 0.03 0.01 -0.04 2.98 2.73 2giwA4 TYR 48 HD2 -0.32 0.04 -0.22 -0.04 7.15 6.61 2giwA4 TYR 48 HE2 -0.07 -0.02 -0.11 -0.04 6.85 6.61 2giwA4 THR 49 H 0.21 0.03 0.13 -0.55 8.28 8.11 2giwA4 THR 49 HA 0.08 0.15 0.59 -0.75 4.39 4.45 2giwA4 THR 49 HB 0.09 0.07 0.11 -0.04 4.32 4.55 2giwA4 THR 49 HG23 0.14 0.04 0.07 -0.04 1.22 1.43 2giwA4 ASP 50 H 0.03 0.20 0.17 -0.55 8.40 8.25 2giwA4 ASP 50 HA -0.00 0.13 0.35 -0.75 4.63 4.35 2giwA4 ASP 50 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 2giwA4 ASP 50 HB3 0.01 0.03 0.08 -0.04 2.70 2.79 2giwA4 ALA 51 H 0.05 0.10 -0.26 -0.55 8.40 7.75 2giwA4 ALA 51 HA 0.01 0.11 0.25 -0.75 4.34 3.95 2giwA4 ALA 51 HB3 0.05 0.02 -0.18 -0.04 1.41 1.26 2giwA4 ASN 52 H 0.11 0.28 -0.31 -0.55 8.53 8.06 2giwA4 ASN 52 HA 0.04 0.12 0.63 -0.75 4.76 4.79 2giwA4 ASN 52 HB2 0.19 -0.10 0.13 -0.04 2.88 3.05 2giwA4 ASN 52 HB3 0.23 0.03 -0.05 -0.04 2.79 2.97 2giwA4 ASN 52 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.96 2giwA4 ASN 52 HD22 0.12 0.00 -0.03 -0.04 7.74 7.80 2giwA4 LYS 53 H 0.14 0.52 -0.08 -0.55 8.42 8.45 2giwA4 LYS 53 HA 0.14 -0.10 0.30 -0.75 4.32 3.90 2giwA4 LYS 53 HB2 -0.18 0.31 -0.03 -0.04 1.87 1.93 2giwA4 LYS 53 HB3 -0.01 -0.09 -0.12 -0.04 1.79 1.53 2giwA4 LYS 53 HG2 -0.07 -0.07 -0.08 -0.04 1.46 1.20 2giwA4 LYS 53 HG3 -0.04 0.02 -0.28 -0.04 1.46 1.13 2giwA4 LYS 53 HD2 -0.09 -0.04 -0.11 -0.04 1.69 1.40 2giwA4 LYS 53 HD3 -0.16 -0.05 -0.07 -0.04 1.68 1.36 2giwA4 LYS 53 HE2 -0.06 -0.09 -0.03 -0.04 2.99 2.77 2giwA4 LYS 53 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.82 2giwA4 ASN 54 H 0.01 0.56 -0.30 -0.55 8.53 8.26 2giwA4 ASN 54 HA -0.03 0.05 0.30 -0.75 4.76 4.32 2giwA4 ASN 54 HB2 -0.02 -0.03 0.02 -0.04 2.88 2.81 2giwA4 ASN 54 HB3 -0.03 0.10 -0.00 -0.04 2.79 2.81 2giwA4 ASN 54 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 2giwA4 ASN 54 HD22 -0.03 -0.04 0.01 -0.04 7.74 7.64 2giwA4 LYS 55 H -0.05 0.28 -0.49 -0.55 8.42 7.61 2giwA4 LYS 55 HA -0.14 0.04 0.15 -0.75 4.32 3.62 2giwA4 LYS 55 HB2 -0.18 0.09 0.15 -0.04 1.87 1.90 2giwA4 LYS 55 HB3 -0.29 -0.14 -0.09 -0.04 1.79 1.23 2giwA4 LYS 55 HG2 -0.14 0.21 0.13 -0.04 1.46 1.61 2giwA4 LYS 55 HG3 -0.18 -0.11 0.09 -0.04 1.46 1.22 2giwA4 LYS 55 HD2 -0.53 -0.05 -0.04 -0.04 1.69 1.03 2giwA4 LYS 55 HD3 -0.35 -0.10 -0.02 -0.04 1.68 1.18 2giwA4 LYS 55 HE2 -0.24 -0.03 0.01 -0.04 2.99 2.69 2giwA4 LYS 55 HE3 -0.25 0.05 0.07 -0.04 2.99 2.81 2giwA4 GLY 56 H -0.11 0.10 -0.19 -0.55 8.43 7.69 2giwA4 GLY 56 HA2 -0.11 0.18 0.11 -0.51 4.01 3.68 2giwA4 GLY 56 HA3 -0.09 0.11 0.30 -0.51 4.01 3.82 2giwA4 ILE 57 H -0.34 0.05 -0.01 -0.55 8.25 7.40 2giwA4 ILE 57 HA -0.18 0.23 0.77 -0.75 4.18 4.25 2giwA4 ILE 57 HB -0.33 -0.21 0.09 -0.04 1.89 1.40 2giwA4 ILE 57 HG12 -0.71 0.09 -0.08 -0.04 1.49 0.74 2giwA4 ILE 57 HG13 -1.19 -0.08 -0.11 -0.04 1.21 -0.21 2giwA4 ILE 57 HG23 -0.16 0.07 -0.14 -0.04 0.93 0.65 2giwA4 ILE 57 HD13 -1.28 -0.02 -0.07 -0.04 0.88 -0.52 2giwA4 THR 58 H -0.15 0.15 0.08 -0.55 8.28 7.80 2giwA4 THR 58 HA -0.08 0.28 0.16 -0.75 4.39 4.00 2giwA4 THR 58 HB -0.02 -0.12 0.01 -0.04 4.32 4.16 2giwA4 THR 58 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 2giwA4 TRP 59 H -0.42 0.09 -0.54 -0.55 7.97 6.56 2giwA4 TRP 59 HA -0.17 -0.07 0.19 -0.75 4.62 3.82 2giwA4 TRP 59 HB2 -0.23 0.37 -0.20 -0.04 3.23 3.12 2giwA4 TRP 59 HB3 -0.40 -0.11 0.03 -0.04 3.23 2.71 2giwA4 TRP 59 HD1 -0.15 0.24 -0.03 -0.04 7.22 7.23 2giwA4 TRP 59 HE1 -0.24 0.01 -0.02 -0.04 10.20 9.90 2giwA4 TRP 59 HE3 -0.19 -0.10 -0.12 -0.04 7.59 7.14 2giwA4 TRP 59 HZ2 -0.37 0.01 -0.04 -0.04 7.44 7.01 2giwA4 TRP 59 HZ3 -0.29 0.01 -0.18 -0.04 7.13 6.64 2giwA4 TRP 59 HH2 -1.31 0.03 -0.07 -0.04 7.19 5.79 2giwA4 LYS 60 H 0.03 -0.04 -0.22 -0.55 8.42 7.64 2giwA4 LYS 60 HA 0.27 0.24 0.57 -0.75 4.32 4.64 2giwA4 LYS 60 HB2 0.11 0.02 0.04 -0.04 1.87 2.01 2giwA4 LYS 60 HB3 0.08 0.16 0.00 -0.04 1.79 2.00 2giwA4 LYS 60 HG2 -0.00 -0.00 -0.00 -0.04 1.46 1.41 2giwA4 LYS 60 HG3 0.04 -0.34 -0.00 -0.04 1.46 1.11 2giwA4 LYS 60 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 2giwA4 LYS 60 HD3 0.05 0.03 -0.10 -0.04 1.68 1.61 2giwA4 LYS 60 HE2 0.03 0.05 -0.01 -0.04 2.99 3.01 2giwA4 LYS 60 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 2giwA4 GLU 61 H 0.28 0.25 0.10 -0.55 8.60 8.69 2giwA4 GLU 61 HA 0.32 0.07 0.30 -0.75 4.29 4.23 2giwA4 GLU 61 HB2 0.08 0.07 0.18 -0.04 2.09 2.38 2giwA4 GLU 61 HB3 0.13 0.07 0.11 -0.04 1.99 2.27 2giwA4 GLU 61 HG2 0.08 -0.05 0.12 -0.04 2.34 2.45 2giwA4 GLU 61 HG3 0.05 0.02 0.07 -0.04 2.34 2.44 2giwA4 GLU 62 H 0.11 0.40 -0.35 -0.55 8.60 8.22 2giwA4 GLU 62 HA 0.05 0.21 0.67 -0.75 4.29 4.47 2giwA4 GLU 62 HB2 0.03 -0.09 0.03 -0.04 2.09 2.02 2giwA4 GLU 62 HB3 0.03 0.08 0.03 -0.04 1.99 2.09 2giwA4 GLU 62 HG2 0.04 0.20 -0.20 -0.04 2.34 2.34 2giwA4 GLU 62 HG3 0.06 -0.16 -0.47 -0.04 2.34 1.73 2giwA4 THR 63 H 0.03 0.14 0.09 -0.55 8.28 7.98 2giwA4 THR 63 HA -0.15 0.14 0.37 -0.75 4.39 3.99 2giwA4 THR 63 HB -0.21 0.10 0.02 -0.04 4.32 4.19 2giwA4 THR 63 HG23 -0.00 0.03 0.04 -0.04 1.22 1.25 2giwA4 LEU 64 H 0.13 0.38 -0.05 -0.55 8.37 8.29 2giwA4 LEU 64 HA 0.30 0.07 0.43 -0.75 4.35 4.40 2giwA4 LEU 64 HB2 0.13 0.16 -0.07 -0.04 1.64 1.82 2giwA4 LEU 64 HB3 0.09 0.04 -0.19 -0.04 1.64 1.54 2giwA4 LEU 64 HG -0.15 -0.02 -0.03 -0.04 1.64 1.41 2giwA4 LEU 64 HD13 -0.44 -0.04 -0.17 -0.04 0.93 0.25 2giwA4 LEU 64 HD23 -0.19 0.00 -0.09 -0.04 0.89 0.57 2giwA4 MET 65 H 0.06 0.10 -0.56 -0.55 8.47 7.53 2giwA4 MET 65 HA 0.05 0.06 0.32 -0.75 4.52 4.19 2giwA4 MET 65 HB2 0.06 -0.02 -0.07 -0.04 2.15 2.08 2giwA4 MET 65 HB3 0.04 0.15 0.05 -0.04 2.03 2.22 2giwA4 MET 65 HG2 0.04 -0.00 -0.12 -0.04 2.63 2.50 2giwA4 MET 65 HG3 0.04 -0.02 -0.01 -0.04 2.56 2.53 2giwA4 MET 65 HE3 0.04 0.02 -0.06 -0.04 2.10 2.06 2giwA4 GLU 66 H -0.03 0.44 -0.10 -0.55 8.60 8.36 2giwA4 GLU 66 HA 0.04 0.03 0.37 -0.75 4.29 3.97 2giwA4 GLU 66 HB2 -0.00 0.01 0.08 -0.04 2.09 2.14 2giwA4 GLU 66 HB3 -0.25 0.05 0.09 -0.04 1.99 1.84 2giwA4 GLU 66 HG2 0.18 -0.01 -0.10 -0.04 2.34 2.37 2giwA4 GLU 66 HG3 0.10 -0.02 0.02 -0.04 2.34 2.39 2giwA4 TYR 67 H -0.20 0.57 -0.17 -0.55 8.29 7.94 2giwA4 TYR 67 HA 0.12 0.00 0.28 -0.75 4.56 4.21 2giwA4 TYR 67 HB2 -0.18 0.05 0.06 -0.04 3.06 2.95 2giwA4 TYR 67 HB3 0.04 0.03 0.14 -0.04 2.98 3.14 2giwA4 TYR 67 HD2 0.08 0.00 -0.02 -0.04 7.15 7.17 2giwA4 TYR 67 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.76 2giwA4 LEU 68 H 0.10 0.62 -0.07 -0.55 8.37 8.47 2giwA4 LEU 68 HA -0.11 0.02 0.21 -0.75 4.35 3.72 2giwA4 LEU 68 HB2 0.02 0.13 0.09 -0.04 1.64 1.85 2giwA4 LEU 68 HB3 0.03 -0.09 -0.05 -0.04 1.64 1.48 2giwA4 LEU 68 HG -0.04 -0.06 -0.06 -0.04 1.64 1.44 2giwA4 LEU 68 HD13 -0.13 -0.00 -0.05 -0.04 0.93 0.71 2giwA4 LEU 68 HD23 -0.12 0.02 -0.04 -0.04 0.89 0.71 2giwA4 GLU 69 H 0.05 0.51 -0.37 -0.55 8.60 8.24 2giwA4 GLU 69 HA 0.04 -0.10 0.55 -0.75 4.29 4.03 2giwA4 GLU 69 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 2giwA4 GLU 69 HB3 0.05 0.09 0.15 -0.04 1.99 2.25 2giwA4 GLU 69 HG2 0.03 -0.07 0.07 -0.04 2.34 2.33 2giwA4 GLU 69 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 2giwA4 ASN 70 H 0.09 0.66 -0.09 -0.55 8.53 8.64 2giwA4 ASN 70 HA 0.05 0.08 0.79 -0.75 4.76 4.92 2giwA4 ASN 70 HB2 0.07 -0.01 -0.07 -0.04 2.88 2.84 2giwA4 ASN 70 HB3 0.12 -0.07 0.18 -0.04 2.79 2.98 2giwA4 ASN 70 HD21 0.04 0.00 -0.11 -0.04 7.03 6.92 2giwA4 ASN 70 HD22 0.03 -0.00 -0.03 -0.04 7.74 7.69 2giwA4 PRO 71 HA 0.34 0.03 0.18 -0.51 4.44 4.47 2giwA4 PRO 71 HB2 -0.00 -0.04 -0.04 -0.04 2.28 2.15 2giwA4 PRO 71 HB3 -0.45 0.06 -0.07 -0.04 2.02 1.52 2giwA4 PRO 71 HG2 0.07 0.14 -0.23 -0.04 2.03 1.98 2giwA4 PRO 71 HG3 0.17 0.05 -0.14 -0.04 2.03 2.07 2giwA4 PRO 71 HD2 0.03 -0.05 0.10 -0.04 3.68 3.71 2giwA4 PRO 71 HD3 0.04 0.35 -0.33 -0.04 3.65 3.67 2giwA4 LYS 72 H 0.10 0.22 0.02 -0.55 8.42 8.20 2giwA4 LYS 72 HA 0.13 0.07 0.49 -0.75 4.32 4.25 2giwA4 LYS 72 HB2 0.06 -0.03 0.14 -0.04 1.87 2.00 2giwA4 LYS 72 HB3 0.07 0.12 0.21 -0.04 1.79 2.15 2giwA4 LYS 72 HG2 0.05 -0.08 -0.02 -0.04 1.46 1.36 2giwA4 LYS 72 HG3 0.05 0.04 -0.27 -0.04 1.46 1.25 2giwA4 LYS 72 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 2giwA4 LYS 72 HD3 0.01 0.04 0.05 -0.04 1.68 1.74 2giwA4 LYS 72 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 2giwA4 LYS 72 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 2giwA4 LYS 73 H 0.14 0.25 -0.56 -0.55 8.42 7.69 2giwA4 LYS 73 HA 0.07 0.10 0.62 -0.75 4.32 4.35 2giwA4 LYS 73 HB2 0.07 -0.06 -0.00 -0.04 1.87 1.83 2giwA4 LYS 73 HB3 0.11 0.11 0.10 -0.04 1.79 2.06 2giwA4 LYS 73 HG2 0.06 0.01 -0.02 -0.04 1.46 1.47 2giwA4 LYS 73 HG3 0.06 -0.04 -0.03 -0.04 1.46 1.41 2giwA4 LYS 73 HD2 0.10 -0.04 -0.07 -0.04 1.69 1.63 2giwA4 LYS 73 HD3 0.15 0.08 -0.36 -0.04 1.68 1.50 2giwA4 LYS 73 HE2 0.06 0.03 -0.13 -0.04 2.99 2.91 2giwA4 LYS 73 HE3 0.05 -0.03 -0.06 -0.04 2.99 2.92 2giwA4 TYR 74 H 0.29 0.54 0.07 -0.55 8.29 8.64 2giwA4 TYR 74 HA 0.08 -0.00 0.37 -0.75 4.56 4.25 2giwA4 TYR 74 HB2 0.20 0.03 -0.14 -0.04 3.06 3.11 2giwA4 TYR 74 HB3 0.36 0.06 0.04 -0.04 2.98 3.39 2giwA4 TYR 74 HD2 0.03 0.01 -0.08 -0.04 7.15 7.06 2giwA4 TYR 74 HE2 -0.22 -0.03 -0.04 -0.04 6.85 6.52 2giwA4 ILE 75 H 0.22 0.53 -0.31 -0.55 8.25 8.14 2giwA4 ILE 75 HA -0.08 0.22 0.63 -0.75 4.18 4.19 2giwA4 ILE 75 HB 0.26 -0.06 0.01 -0.04 1.89 2.06 2giwA4 ILE 75 HG12 -0.19 0.17 -0.06 -0.04 1.49 1.36 2giwA4 ILE 75 HG13 -0.13 -0.07 -0.61 -0.04 1.21 0.36 2giwA4 ILE 75 HG23 0.06 -0.01 -0.44 -0.04 0.93 0.49 2giwA4 ILE 75 HD13 -0.04 -0.05 -0.07 -0.04 0.88 0.68 2giwA4 PRO 76 HA 0.05 0.25 0.54 -0.51 4.44 4.77 2giwA4 PRO 76 HB2 0.02 -0.03 0.10 -0.04 2.28 2.33 2giwA4 PRO 76 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 2giwA4 PRO 76 HG2 -0.01 -0.03 0.14 -0.04 2.03 2.09 2giwA4 PRO 76 HG3 -0.02 0.03 0.07 -0.04 2.03 2.08 2giwA4 PRO 76 HD2 -0.04 0.08 0.09 -0.04 3.68 3.77 2giwA4 PRO 76 HD3 -0.04 0.28 -0.06 -0.04 3.65 3.79 2giwA4 GLY 77 H 0.07 0.28 0.37 -0.55 8.43 8.60 2giwA4 GLY 77 HA2 0.06 0.03 0.34 -0.51 4.01 3.94 2giwA4 GLY 77 HA3 0.05 0.10 0.57 -0.51 4.01 4.22 2giwA4 THR 78 H 0.12 0.16 0.17 -0.55 8.28 8.18 2giwA4 THR 78 HA 0.14 0.07 0.72 -0.75 4.39 4.56 2giwA4 THR 78 HB 0.22 0.12 -0.01 -0.04 4.32 4.61 2giwA4 THR 78 HG23 0.23 0.07 0.02 -0.04 1.22 1.50 2giwA4 LYS 79 H 0.16 0.09 0.15 -0.55 8.42 8.27 2giwA4 LYS 79 HA 0.10 0.17 0.60 -0.75 4.32 4.45 2giwA4 LYS 79 HB2 0.13 -0.01 0.10 -0.04 1.87 2.06 2giwA4 LYS 79 HB3 0.19 -0.07 0.09 -0.04 1.79 1.96 2giwA4 LYS 79 HG2 0.10 0.13 0.09 -0.04 1.46 1.74 2giwA4 LYS 79 HG3 0.08 0.02 0.08 -0.04 1.46 1.61 2giwA4 LYS 79 HD2 0.15 -0.04 -0.00 -0.04 1.69 1.76 2giwA4 LYS 79 HD3 0.24 -0.04 -0.04 -0.04 1.68 1.80 2giwA4 LYS 79 HE2 0.01 0.07 0.02 -0.04 2.99 3.05 2giwA4 LYS 79 HE3 0.03 0.01 0.01 -0.04 2.99 3.01 2giwA4 MET 80 H 0.17 -0.09 -0.40 -0.55 8.47 7.60 2giwA4 MET 80 HA 0.11 0.19 0.40 -0.75 4.52 4.46 2giwA4 MET 80 HB2 0.24 -0.05 0.02 -0.04 2.15 2.32 2giwA4 MET 80 HB3 0.18 -0.05 -0.03 -0.04 2.03 2.09 2giwA4 MET 80 HG2 0.04 -0.04 -0.19 -0.04 2.63 2.39 2giwA4 MET 80 HG3 0.02 0.13 -0.04 -0.04 2.56 2.63 2giwA4 MET 80 HE3 -0.60 -0.01 -0.10 -0.04 2.10 1.34 2giwA4 ILE 81 H 0.12 0.07 -0.44 -0.55 8.25 7.45 2giwA4 ILE 81 HA 0.09 -0.03 0.30 -0.75 4.18 3.79 2giwA4 ILE 81 HB 0.08 0.20 -0.01 -0.04 1.89 2.13 2giwA4 ILE 81 HG12 0.08 0.04 -0.36 -0.04 1.49 1.20 2giwA4 ILE 81 HG13 0.05 0.01 -0.06 -0.04 1.21 1.18 2giwA4 ILE 81 HG23 0.06 -0.02 0.03 -0.04 0.93 0.96 2giwA4 ILE 81 HD13 0.06 -0.02 0.02 -0.04 0.88 0.90 2giwA4 PHE 82 H 0.15 0.15 0.05 -0.55 8.34 8.13 2giwA4 PHE 82 HA -0.02 0.19 0.64 -0.75 4.62 4.68 2giwA4 PHE 82 HB2 -0.03 0.17 -0.44 -0.04 3.15 2.80 2giwA4 PHE 82 HB3 -0.09 -0.11 -0.10 -0.04 3.06 2.72 2giwA4 PHE 82 HD2 -0.07 0.09 0.06 -0.04 7.28 7.32 2giwA4 PHE 82 HE2 -0.04 -0.03 0.00 -0.04 7.38 7.26 2giwA4 PHE 82 HZ -0.04 -0.08 0.04 -0.04 7.32 7.19 2giwA4 ALA 83 H -0.81 0.34 0.03 -0.55 8.40 7.42 2giwA4 ALA 83 HA -0.08 -0.04 0.66 -0.75 4.34 4.11 2giwA4 ALA 83 HB3 -0.10 0.03 -0.04 -0.04 1.41 1.27 2giwA4 GLY 84 H -0.13 0.15 0.14 -0.55 8.43 8.05 2giwA4 GLY 84 HA2 -0.06 0.22 0.45 -0.51 4.01 4.11 2giwA4 GLY 84 HA3 -0.11 0.06 0.62 -0.51 4.01 4.07 2giwA4 ILE 85 H -0.05 -0.04 0.11 -0.55 8.25 7.71 2giwA4 ILE 85 HA -0.10 0.22 0.66 -0.75 4.18 4.21 2giwA4 ILE 85 HB 0.21 0.23 -0.24 -0.04 1.89 2.05 2giwA4 ILE 85 HG12 0.08 -0.14 -0.20 -0.04 1.49 1.19 2giwA4 ILE 85 HG13 0.14 0.10 0.05 -0.04 1.21 1.46 2giwA4 ILE 85 HG23 0.08 -0.05 -0.09 -0.04 0.93 0.82 2giwA4 ILE 85 HD13 0.22 0.01 -0.08 -0.04 0.88 0.98 2giwA4 LYS 86 H 0.00 -0.04 0.10 -0.55 8.42 7.93 2giwA4 LYS 86 HA -0.00 0.28 0.75 -0.75 4.32 4.59 2giwA4 LYS 86 HB2 0.02 0.18 -0.16 -0.04 1.87 1.87 2giwA4 LYS 86 HB3 0.02 -0.33 0.10 -0.04 1.79 1.54 2giwA4 LYS 86 HG2 0.01 -0.09 -0.11 -0.04 1.46 1.22 2giwA4 LYS 86 HG3 0.01 0.14 0.06 -0.04 1.46 1.63 2giwA4 LYS 86 HD2 0.01 0.08 0.00 -0.04 1.69 1.74 2giwA4 LYS 86 HD3 0.02 0.09 -0.00 -0.04 1.68 1.74 2giwA4 LYS 86 HE2 0.02 -0.29 0.02 -0.04 2.99 2.70 2giwA4 LYS 86 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2giwA4 LYS 87 H 0.01 -0.05 0.09 -0.55 8.42 7.91 2giwA4 LYS 87 HA 0.00 0.20 0.51 -0.75 4.32 4.27 2giwA4 LYS 87 HB2 0.00 0.26 0.00 -0.04 1.87 2.10 2giwA4 LYS 87 HB3 0.01 -0.24 0.05 -0.04 1.79 1.57 2giwA4 LYS 87 HG2 0.01 0.00 0.00 -0.04 1.46 1.43 2giwA4 LYS 87 HG3 0.01 -0.01 -0.19 -0.04 1.46 1.22 2giwA4 LYS 87 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 2giwA4 LYS 87 HD3 0.00 0.06 0.15 -0.04 1.68 1.85 2giwA4 LYS 87 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2giwA4 LYS 87 HE3 0.00 0.03 0.04 -0.04 2.99 3.01 2giwA4 LYS 88 H 0.02 -0.03 0.16 -0.55 8.42 8.01 2giwA4 LYS 88 HA 0.02 0.21 0.65 -0.75 4.32 4.44 2giwA4 LYS 88 HB2 0.02 0.21 -0.12 -0.04 1.87 1.93 2giwA4 LYS 88 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 2giwA4 LYS 88 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 2giwA4 LYS 88 HG3 0.02 0.07 -0.01 -0.04 1.46 1.50 2giwA4 LYS 88 HD2 0.01 0.00 -0.07 -0.04 1.69 1.60 2giwA4 LYS 88 HD3 0.02 -0.08 -0.45 -0.04 1.68 1.13 2giwA4 LYS 88 HE2 0.02 0.03 -0.08 -0.04 2.99 2.91 2giwA4 LYS 88 HE3 0.02 0.01 -0.09 -0.04 2.99 2.88 2giwA4 THR 89 H 0.02 0.21 0.17 -0.55 8.28 8.13 2giwA4 THR 89 HA 0.02 0.17 0.30 -0.75 4.39 4.13 2giwA4 THR 89 HB 0.02 -0.03 0.12 -0.04 4.32 4.38 2giwA4 THR 89 HG23 0.02 0.03 0.00 -0.04 1.22 1.23 2giwA4 GLU 90 H 0.03 -0.00 -0.24 -0.55 8.60 7.84 2giwA4 GLU 90 HA 0.04 0.06 0.38 -0.75 4.29 4.02 2giwA4 GLU 90 HB2 0.04 -0.08 0.04 -0.04 2.09 2.05 2giwA4 GLU 90 HB3 0.06 0.10 -0.06 -0.04 1.99 2.05 2giwA4 GLU 90 HG2 0.08 0.12 -0.08 -0.04 2.34 2.41 2giwA4 GLU 90 HG3 0.06 -0.07 0.05 -0.04 2.34 2.33 2giwA4 ARG 91 H 0.04 0.45 -0.18 -0.55 8.46 8.22 2giwA4 ARG 91 HA 0.05 0.03 0.33 -0.75 4.34 4.00 2giwA4 ARG 91 HB2 0.04 0.02 0.04 -0.04 1.90 1.97 2giwA4 ARG 91 HB3 0.04 -0.03 0.07 -0.04 1.80 1.84 2giwA4 ARG 91 HG2 0.03 0.09 -0.15 -0.04 1.67 1.60 2giwA4 ARG 91 HG3 0.04 -0.04 -0.29 -0.04 1.67 1.34 2giwA4 ARG 91 HD2 0.04 0.04 -0.02 -0.04 3.22 3.24 2giwA4 ARG 91 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 2giwA4 GLU 92 H 0.04 0.33 -0.59 -0.55 8.60 7.82 2giwA4 GLU 92 HA 0.03 0.12 0.58 -0.75 4.29 4.27 2giwA4 GLU 92 HB2 0.02 -0.12 -0.01 -0.04 2.09 1.94 2giwA4 GLU 92 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 2giwA4 GLU 92 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.27 2giwA4 GLU 92 HG3 0.02 0.12 0.06 -0.04 2.34 2.50 2giwA4 ASP 93 H 0.04 0.29 0.02 -0.55 8.40 8.20 2giwA4 ASP 93 HA 0.04 0.08 0.58 -0.75 4.63 4.57 2giwA4 ASP 93 HB2 0.05 0.07 0.21 -0.04 2.71 3.00 2giwA4 ASP 93 HB3 0.05 -0.06 -0.11 -0.04 2.70 2.54 2giwA4 LEU 94 H 0.08 0.63 0.15 -0.55 8.37 8.68 2giwA4 LEU 94 HA 0.17 0.03 0.38 -0.75 4.35 4.18 2giwA4 LEU 94 HB2 0.07 0.09 0.11 -0.04 1.64 1.88 2giwA4 LEU 94 HB3 0.08 0.01 -0.07 -0.04 1.64 1.63 2giwA4 LEU 94 HG 0.09 0.01 -0.08 -0.04 1.64 1.61 2giwA4 LEU 94 HD13 0.21 0.01 -0.00 -0.04 0.93 1.10 2giwA4 LEU 94 HD23 0.12 0.02 0.05 -0.04 0.89 1.04 2giwA4 ILE 95 H 0.06 0.30 -0.47 -0.55 8.25 7.59 2giwA4 ILE 95 HA 0.09 -0.01 0.23 -0.75 4.18 3.74 2giwA4 ILE 95 HB 0.06 0.21 0.05 -0.04 1.89 2.16 2giwA4 ILE 95 HG12 0.06 -0.04 0.02 -0.04 1.49 1.49 2giwA4 ILE 95 HG13 0.07 -0.02 -0.04 -0.04 1.21 1.17 2giwA4 ILE 95 HG23 0.15 -0.02 -0.03 -0.04 0.93 0.99 2giwA4 ILE 95 HD13 0.05 -0.02 -0.20 -0.04 0.88 0.67 2giwA4 ALA 96 H 0.05 0.30 -0.90 -0.55 8.40 7.31 2giwA4 ALA 96 HA -0.03 0.11 0.64 -0.75 4.34 4.31 2giwA4 ALA 96 HB3 0.02 0.08 -0.06 -0.04 1.41 1.41 2giwA4 TYR 97 H 0.13 0.51 0.06 -0.55 8.29 8.43 2giwA4 TYR 97 HA -0.05 0.04 0.50 -0.75 4.56 4.29 2giwA4 TYR 97 HB2 -0.03 -0.07 0.13 -0.04 3.06 3.05 2giwA4 TYR 97 HB3 -0.06 0.14 0.13 -0.04 2.98 3.14 2giwA4 TYR 97 HD2 -0.20 -0.00 -0.00 -0.04 7.15 6.90 2giwA4 TYR 97 HE2 -0.60 0.03 0.01 -0.04 6.85 6.25 2giwA4 LEU 98 H -0.11 0.69 0.01 -0.55 8.37 8.41 2giwA4 LEU 98 HA -0.66 -0.01 0.34 -0.75 4.35 3.26 2giwA4 LEU 98 HB2 0.03 0.06 0.02 -0.04 1.64 1.71 2giwA4 LEU 98 HB3 -0.15 -0.03 0.08 -0.04 1.64 1.50 2giwA4 LEU 98 HG -0.28 0.16 0.06 -0.04 1.64 1.54 2giwA4 LEU 98 HD13 -0.21 -0.00 -0.06 -0.04 0.93 0.62 2giwA4 LEU 98 HD23 -1.00 -0.01 -0.00 -0.04 0.89 -0.16 2giwA4 LYS 99 H -0.10 0.25 -0.85 -0.55 8.42 7.17 2giwA4 LYS 99 HA -0.54 -0.00 0.44 -0.75 4.32 3.47 2giwA4 LYS 99 HB2 -0.22 0.20 0.14 -0.04 1.87 1.96 2giwA4 LYS 99 HB3 -0.31 -0.02 0.08 -0.04 1.79 1.50 2giwA4 LYS 99 HG2 -1.50 -0.08 0.09 -0.04 1.46 -0.06 2giwA4 LYS 99 HG3 -0.79 0.03 0.07 -0.04 1.46 0.73 2giwA4 LYS 99 HD2 -0.39 -0.12 0.06 -0.04 1.69 1.21 2giwA4 LYS 99 HD3 -0.22 0.12 0.08 -0.04 1.68 1.63 2giwA4 LYS 99 HE2 -0.22 0.03 0.05 -0.04 2.99 2.81 2giwA4 LYS 99 HE3 -0.35 -0.04 0.06 -0.04 2.99 2.61 2giwA4 LYS 100 H -0.12 0.39 -0.39 -0.55 8.42 7.74 2giwA4 LYS 100 HA -0.06 0.18 0.78 -0.75 4.32 4.47 2giwA4 LYS 100 HB2 -0.00 0.01 0.05 -0.04 1.87 1.88 2giwA4 LYS 100 HB3 -0.02 0.01 -0.00 -0.04 1.79 1.74 2giwA4 LYS 100 HG2 0.12 -0.03 0.10 -0.04 1.46 1.61 2giwA4 LYS 100 HG3 0.11 0.03 -0.05 -0.04 1.46 1.51 2giwA4 LYS 100 HD2 0.05 0.03 -0.10 -0.04 1.69 1.63 2giwA4 LYS 100 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 2giwA4 LYS 100 HE2 0.09 -0.07 -0.03 -0.04 2.99 2.95 2giwA4 LYS 100 HE3 0.21 0.01 -0.07 -0.04 2.99 3.10 2giwA4 ALA 101 H -0.28 0.47 0.14 -0.55 8.40 8.18 2giwA4 ALA 101 HA -0.10 0.05 0.35 -0.75 4.34 3.88 2giwA4 ALA 101 HB3 -0.78 0.02 0.08 -0.04 1.41 0.68 2giwA4 THR 102 H -0.10 0.48 -0.13 -0.55 8.28 7.98 2giwA4 THR 102 HA -0.07 -0.00 0.46 -0.75 4.39 4.02 2giwA4 THR 102 HB 0.03 0.02 0.10 -0.04 4.32 4.44 2giwA4 THR 102 HG23 -0.00 -0.05 0.19 -0.04 1.22 1.32 2giwA4 ASN 103 H -0.04 0.38 -0.82 -0.55 8.53 7.51 2giwA4 ASN 103 HA -0.01 0.08 0.60 -0.75 4.76 4.68 2giwA4 ASN 103 HB2 -0.01 -0.04 0.18 -0.04 2.88 2.97 2giwA4 ASN 103 HB3 -0.02 0.00 -0.07 -0.04 2.79 2.67 2giwA4 ASN 103 HD21 -0.02 -0.19 -0.26 -0.04 7.03 6.51 2giwA4 ASN 103 HD22 -0.07 0.53 0.13 -0.04 7.74 8.29 2giwA4 GLU 104 H -0.00 0.45 -0.13 -0.55 8.60 8.37 2giwA4 GLU 104 HA 0.02 0.12 0.54 -0.75 4.29 4.22 2giwA4 GLU 104 HB2 0.02 0.16 0.16 -0.04 2.09 2.39 2giwA4 GLU 104 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 2giwA4 GLU 104 HG2 0.04 0.12 -0.36 -0.04 2.34 2.10 2giwA4 GLU 104 HG3 0.11 -0.06 -0.04 -0.04 2.34 2.31