============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 3 0.900 92.282 184.500 118.100 -99.200 -91.000 HIS 11 0.900 81.561 180.170 132.664 -99.200 -91.000 HIS 25 0.900 98.439 166.464 127.329 -99.200 -91.000 PHE 26 1.000 92.581 175.307 125.475 -99.200 -91.000 HIS 37 0.900 90.837 162.330 136.608 -99.200 -91.000 HIS 44 0.900 92.266 150.634 123.162 -99.200 -91.000 PHE 63 1.000 96.563 166.866 117.042 -99.200 -91.000 PHE 92 1.000 78.200 157.621 137.663 -99.200 -91.000 HIS 96 0.900 80.591 152.198 146.450 -99.200 -91.000 TYR 102 0.840 92.942 158.988 136.922 -99.200 -91.000 HIS 112 0.900 74.851 166.085 129.742 -99.200 -91.000 PHE 128 1.000 76.783 148.822 121.565 -99.200 -91.000 TYR 140 0.840 82.961 148.266 133.568 -99.200 -91.000 TYR 149 0.840 69.201 158.226 142.172 -99.200 -91.000 PHE 159 1.000 62.719 150.383 130.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n5wA1 LYS 3 HA -0.00 -0.08 0.21 -0.75 4.32 3.70 1n5wA1 LYS 3 HB2 0.02 -0.01 -0.13 -0.04 1.87 1.71 1n5wA1 LYS 3 HB3 0.02 -0.03 -0.21 -0.04 1.79 1.53 1n5wA1 LYS 3 HG2 0.01 -0.08 -0.22 -0.04 1.46 1.13 1n5wA1 LYS 3 HG3 0.01 0.01 -0.07 -0.04 1.46 1.37 1n5wA1 LYS 3 HD2 0.03 0.03 -0.15 -0.04 1.69 1.56 1n5wA1 LYS 3 HD3 0.03 -0.03 -0.41 -0.04 1.68 1.24 1n5wA1 LYS 3 HE2 0.02 -0.08 -0.08 -0.04 2.99 2.82 1n5wA1 LYS 3 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 1n5wA1 ALA 4 H -0.01 0.72 0.31 -0.55 8.40 8.87 1n5wA1 ALA 4 HA 0.02 0.14 0.68 -0.75 4.34 4.43 1n5wA1 ALA 4 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.30 1n5wA1 HIS 5 H 0.11 0.16 0.20 -0.55 8.41 8.34 1n5wA1 HIS 5 HA -0.01 0.21 0.60 -0.75 4.63 4.68 1n5wA1 HIS 5 HB2 -0.01 0.01 0.05 -0.04 3.26 3.28 1n5wA1 HIS 5 HB3 -0.01 -0.03 0.21 -0.04 3.20 3.33 1n5wA1 HIS 5 HD2 0.01 0.02 -0.05 -0.04 6.97 6.90 1n5wA1 HIS 5 HE1 0.00 -0.02 -0.07 -0.04 7.75 7.62 1n5wA1 ILE 6 H -0.15 0.73 0.40 -0.55 8.25 8.68 1n5wA1 ILE 6 HA -0.24 0.15 0.77 -0.75 4.18 4.10 1n5wA1 ILE 6 HB -0.16 -0.00 -0.03 -0.04 1.89 1.65 1n5wA1 ILE 6 HG12 -0.20 0.06 -0.16 -0.04 1.49 1.14 1n5wA1 ILE 6 HG13 -0.16 -0.05 -0.22 -0.04 1.21 0.74 1n5wA1 ILE 6 HG23 -0.14 0.01 -0.27 -0.04 0.93 0.50 1n5wA1 ILE 6 HD13 -0.61 -0.01 -0.29 -0.04 0.88 -0.08 1n5wA1 GLU 7 H -0.17 0.23 0.21 -0.55 8.60 8.33 1n5wA1 GLU 7 HA -0.07 0.34 0.99 -0.75 4.29 4.79 1n5wA1 GLU 7 HB2 -0.09 -0.05 0.14 -0.04 2.09 2.05 1n5wA1 GLU 7 HB3 -0.03 0.06 0.09 -0.04 1.99 2.07 1n5wA1 GLU 7 HG2 -0.06 0.03 0.11 -0.04 2.34 2.38 1n5wA1 GLU 7 HG3 -0.37 -0.07 -0.29 -0.04 2.34 1.57 1n5wA1 LEU 8 H 0.01 0.71 0.37 -0.55 8.37 8.91 1n5wA1 LEU 8 HA -0.00 0.12 0.59 -0.75 4.35 4.30 1n5wA1 LEU 8 HB2 0.01 0.26 0.23 -0.04 1.64 2.09 1n5wA1 LEU 8 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1n5wA1 LEU 8 HG 0.08 -0.01 -0.26 -0.04 1.64 1.41 1n5wA1 LEU 8 HD13 0.09 0.01 -0.15 -0.04 0.93 0.84 1n5wA1 LEU 8 HD23 0.05 0.00 -0.31 -0.04 0.89 0.59 1n5wA1 THR 9 H 0.02 0.70 0.32 -0.55 8.28 8.77 1n5wA1 THR 9 HA 0.04 0.30 0.81 -0.75 4.39 4.78 1n5wA1 THR 9 HB 0.01 -0.10 0.16 -0.04 4.32 4.34 1n5wA1 THR 9 HG23 -0.00 -0.03 -0.31 -0.04 1.22 0.83 1n5wA1 ILE 10 H 0.06 0.75 0.17 -0.55 8.25 8.68 1n5wA1 ILE 10 HA 0.02 0.22 1.02 -0.75 4.18 4.69 1n5wA1 ILE 10 HB 0.05 0.08 0.05 -0.04 1.89 2.03 1n5wA1 ILE 10 HG12 0.07 0.02 -0.13 -0.04 1.49 1.40 1n5wA1 ILE 10 HG13 0.09 -0.04 -0.43 -0.04 1.21 0.79 1n5wA1 ILE 10 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.77 1n5wA1 ILE 10 HD13 0.11 -0.00 -0.13 -0.04 0.88 0.82 1n5wA1 ASN 11 H -0.01 0.67 0.36 -0.55 8.53 9.01 1n5wA1 ASN 11 HA -0.05 0.03 0.40 -0.75 4.76 4.38 1n5wA1 ASN 11 HB2 0.09 0.18 -0.09 -0.04 2.88 3.02 1n5wA1 ASN 11 HB3 -0.00 0.10 0.20 -0.04 2.79 3.05 1n5wA1 ASN 11 HD21 -0.02 -0.20 -0.06 -0.04 7.03 6.71 1n5wA1 ASN 11 HD22 0.02 0.17 -0.13 -0.04 7.74 7.76 1n5wA1 GLY 12 H -0.06 0.05 -0.33 -0.55 8.43 7.54 1n5wA1 GLY 12 HA2 -0.10 -0.03 0.22 -0.51 4.01 3.59 1n5wA1 GLY 12 HA3 -0.22 0.13 0.45 -0.51 4.01 3.85 1n5wA1 HIS 13 H -0.03 0.44 -0.43 -0.55 8.41 7.84 1n5wA1 HIS 13 HA 0.00 0.23 0.99 -0.75 4.63 5.10 1n5wA1 HIS 13 HB2 -0.00 0.01 0.04 -0.04 3.26 3.26 1n5wA1 HIS 13 HB3 0.00 0.05 0.02 -0.04 3.20 3.23 1n5wA1 HIS 13 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1n5wA1 HIS 13 HE1 -0.02 -0.04 0.02 -0.04 7.75 7.67 1n5wA1 PRO 14 HA 0.05 0.18 0.63 -0.51 4.44 4.79 1n5wA1 PRO 14 HB2 0.04 -0.01 0.04 -0.04 2.28 2.31 1n5wA1 PRO 14 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1n5wA1 PRO 14 HG2 0.04 0.02 0.09 -0.04 2.03 2.14 1n5wA1 PRO 14 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1n5wA1 PRO 14 HD2 0.10 0.09 0.24 -0.04 3.68 4.06 1n5wA1 PRO 14 HD3 0.07 0.23 0.27 -0.04 3.65 4.19 1n5wA1 VAL 15 H 0.05 0.65 0.38 -0.55 8.24 8.76 1n5wA1 VAL 15 HA 0.05 0.16 0.80 -0.75 4.13 4.39 1n5wA1 VAL 15 HB 0.09 -0.09 -0.10 -0.04 2.12 1.98 1n5wA1 VAL 15 HG13 0.17 -0.01 -0.28 -0.04 0.97 0.82 1n5wA1 VAL 15 HG23 0.06 0.04 -0.20 -0.04 0.95 0.81 1n5wA1 GLU 16 H 0.06 0.30 0.15 -0.55 8.60 8.57 1n5wA1 GLU 16 HA -0.00 0.30 1.01 -0.75 4.29 4.85 1n5wA1 GLU 16 HB2 0.05 -0.01 -0.03 -0.04 2.09 2.05 1n5wA1 GLU 16 HB3 0.06 -0.02 0.11 -0.04 1.99 2.11 1n5wA1 GLU 16 HG2 0.15 -0.03 -0.09 -0.04 2.34 2.33 1n5wA1 GLU 16 HG3 0.08 0.09 0.09 -0.04 2.34 2.56 1n5wA1 ALA 17 H -0.00 0.70 0.34 -0.55 8.40 8.89 1n5wA1 ALA 17 HA 0.11 0.11 0.53 -0.75 4.34 4.34 1n5wA1 ALA 17 HB3 0.23 0.02 -0.14 -0.04 1.41 1.48 1n5wA1 LEU 18 H 0.10 0.20 0.13 -0.55 8.37 8.26 1n5wA1 LEU 18 HA 0.05 0.34 0.87 -0.75 4.35 4.86 1n5wA1 LEU 18 HB2 0.06 -0.03 0.12 -0.04 1.64 1.75 1n5wA1 LEU 18 HB3 0.04 0.03 -0.05 -0.04 1.64 1.62 1n5wA1 LEU 18 HG 0.09 -0.07 -0.22 -0.04 1.64 1.41 1n5wA1 LEU 18 HD13 0.03 0.01 -0.06 -0.04 0.93 0.86 1n5wA1 LEU 18 HD23 0.09 0.04 -0.19 -0.04 0.89 0.78 1n5wA1 VAL 19 H -0.01 0.69 0.23 -0.55 8.24 8.60 1n5wA1 VAL 19 HA 0.04 0.20 0.82 -0.75 4.13 4.44 1n5wA1 VAL 19 HB -0.04 0.03 0.01 -0.04 2.12 2.08 1n5wA1 VAL 19 HG13 -0.21 -0.01 -0.23 -0.04 0.97 0.48 1n5wA1 VAL 19 HG23 -0.13 -0.01 -0.24 -0.04 0.95 0.53 1n5wA1 GLU 20 H 0.03 0.12 0.13 -0.55 8.60 8.33 1n5wA1 GLU 20 HA -0.01 0.23 0.78 -0.75 4.29 4.53 1n5wA1 GLU 20 HB2 0.02 -0.11 0.05 -0.04 2.09 2.01 1n5wA1 GLU 20 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 1n5wA1 GLU 20 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 1n5wA1 GLU 20 HG3 0.01 0.01 0.02 -0.04 2.34 2.35 1n5wA1 PRO 21 HA -0.09 0.04 0.30 -0.51 4.44 4.18 1n5wA1 PRO 21 HB2 -0.16 0.02 0.03 -0.04 2.28 2.12 1n5wA1 PRO 21 HB3 -0.15 0.05 0.05 -0.04 2.02 1.93 1n5wA1 PRO 21 HG2 -0.07 0.08 0.07 -0.04 2.03 2.08 1n5wA1 PRO 21 HG3 -0.06 0.08 0.06 -0.04 2.03 2.07 1n5wA1 PRO 21 HD2 -0.05 0.10 0.22 -0.04 3.68 3.91 1n5wA1 PRO 21 HD3 -0.03 0.22 0.30 -0.04 3.65 4.10 1n5wA1 ARG 22 H -0.08 0.11 -0.21 -0.55 8.46 7.72 1n5wA1 ARG 22 HA -0.44 0.14 0.48 -0.75 4.34 3.76 1n5wA1 ARG 22 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 1n5wA1 ARG 22 HB3 -0.11 0.02 0.04 -0.04 1.80 1.71 1n5wA1 ARG 22 HG2 -0.02 -0.02 -0.03 -0.04 1.67 1.57 1n5wA1 ARG 22 HG3 0.04 0.00 -0.30 -0.04 1.67 1.37 1n5wA1 ARG 22 HD2 0.05 -0.01 -0.05 -0.04 3.22 3.17 1n5wA1 ARG 22 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 1n5wA1 THR 23 H 0.06 0.31 -0.46 -0.55 8.28 7.64 1n5wA1 THR 23 HA 0.18 0.02 0.54 -0.75 4.39 4.37 1n5wA1 THR 23 HB 0.09 0.04 0.11 -0.04 4.32 4.53 1n5wA1 THR 23 HG23 0.20 0.02 -0.11 -0.04 1.22 1.29 1n5wA1 LEU 24 H 0.26 0.13 0.26 -0.55 8.37 8.48 1n5wA1 LEU 24 HA 0.03 0.21 0.65 -0.75 4.35 4.48 1n5wA1 LEU 24 HB2 0.01 -0.15 0.15 -0.04 1.64 1.61 1n5wA1 LEU 24 HB3 -0.10 0.04 0.15 -0.04 1.64 1.69 1n5wA1 LEU 24 HG 0.17 0.04 0.15 -0.04 1.64 1.97 1n5wA1 LEU 24 HD13 0.05 0.01 0.09 -0.04 0.93 1.04 1n5wA1 LEU 24 HD23 -0.23 0.03 -0.07 -0.04 0.89 0.57 1n5wA1 LEU 25 H -0.03 0.88 0.35 -0.55 8.37 9.02 1n5wA1 LEU 25 HA 0.12 -0.02 0.28 -0.75 4.35 3.98 1n5wA1 LEU 25 HB2 0.01 0.02 -0.30 -0.04 1.64 1.33 1n5wA1 LEU 25 HB3 -0.02 0.15 0.08 -0.04 1.64 1.81 1n5wA1 LEU 25 HG 0.05 -0.04 -0.23 -0.04 1.64 1.37 1n5wA1 LEU 25 HD13 0.14 -0.01 -0.05 -0.04 0.93 0.97 1n5wA1 LEU 25 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 1n5wA1 ILE 26 H -0.08 0.44 -0.21 -0.55 8.25 7.84 1n5wA1 ILE 26 HA -0.05 0.08 0.33 -0.75 4.18 3.78 1n5wA1 ILE 26 HB -0.12 -0.11 -0.35 -0.04 1.89 1.27 1n5wA1 ILE 26 HG12 -0.12 -0.04 -0.24 -0.04 1.49 1.05 1n5wA1 ILE 26 HG13 -0.13 0.04 -0.31 -0.04 1.21 0.77 1n5wA1 ILE 26 HG23 -0.42 0.02 -0.11 -0.04 0.93 0.37 1n5wA1 ILE 26 HD13 -0.08 0.02 -0.16 -0.04 0.88 0.62 1n5wA1 HIS 27 H -0.08 0.22 -0.34 -0.55 8.41 7.66 1n5wA1 HIS 27 HA 0.03 0.09 0.52 -0.75 4.63 4.52 1n5wA1 HIS 27 HB2 0.08 0.06 0.12 -0.04 3.26 3.48 1n5wA1 HIS 27 HB3 0.06 0.03 0.04 -0.04 3.20 3.28 1n5wA1 HIS 27 HD2 0.03 0.04 -0.06 -0.04 6.97 6.94 1n5wA1 HIS 27 HE1 0.04 0.04 0.02 -0.04 7.75 7.80 1n5wA1 PHE 28 H 0.25 0.48 -0.11 -0.55 8.34 8.41 1n5wA1 PHE 28 HA 0.05 0.02 0.37 -0.75 4.62 4.31 1n5wA1 PHE 28 HB2 0.05 -0.03 0.01 -0.04 3.15 3.14 1n5wA1 PHE 28 HB3 0.03 0.09 0.10 -0.04 3.06 3.24 1n5wA1 PHE 28 HD2 0.02 0.00 -0.09 -0.04 7.28 7.17 1n5wA1 PHE 28 HE2 0.01 0.03 -0.17 -0.04 7.38 7.21 1n5wA1 PHE 28 HZ 0.00 0.04 -0.24 -0.04 7.32 7.08 1n5wA1 ILE 29 H 0.09 0.60 -0.19 -0.55 8.25 8.21 1n5wA1 ILE 29 HA -0.25 0.02 0.38 -0.75 4.18 3.58 1n5wA1 ILE 29 HB -0.02 0.09 0.13 -0.04 1.89 2.05 1n5wA1 ILE 29 HG12 0.02 -0.03 -0.04 -0.04 1.49 1.40 1n5wA1 ILE 29 HG13 0.14 0.05 -0.00 -0.04 1.21 1.36 1n5wA1 ILE 29 HG23 -0.06 0.02 -0.07 -0.04 0.93 0.78 1n5wA1 ILE 29 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.72 1n5wA1 ARG 30 H -0.01 0.54 -0.10 -0.55 8.46 8.34 1n5wA1 ARG 30 HA -0.04 0.08 0.22 -0.75 4.34 3.85 1n5wA1 ARG 30 HB2 0.06 -0.04 0.05 -0.04 1.90 1.93 1n5wA1 ARG 30 HB3 0.03 -0.02 -0.15 -0.04 1.80 1.62 1n5wA1 ARG 30 HG2 -0.02 0.06 -0.03 -0.04 1.67 1.64 1n5wA1 ARG 30 HG3 -0.03 0.01 0.01 -0.04 1.67 1.61 1n5wA1 ARG 30 HD2 0.00 0.15 -0.11 -0.04 3.22 3.22 1n5wA1 ARG 30 HD3 0.03 -0.12 -0.14 -0.04 3.22 2.95 1n5wA1 GLU 31 H 0.03 0.68 0.01 -0.55 8.60 8.78 1n5wA1 GLU 31 HA 0.01 0.12 0.68 -0.75 4.29 4.35 1n5wA1 GLU 31 HB2 0.07 0.09 0.01 -0.04 2.09 2.22 1n5wA1 GLU 31 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 1n5wA1 GLU 31 HG2 0.13 -0.06 0.05 -0.04 2.34 2.42 1n5wA1 GLU 31 HG3 0.03 -0.07 0.01 -0.04 2.34 2.28 1n5wA1 GLN 32 H -0.10 0.30 0.02 -0.55 8.47 8.14 1n5wA1 GLN 32 HA -0.04 0.18 0.90 -0.75 4.36 4.65 1n5wA1 GLN 32 HB2 -0.35 0.13 0.19 -0.04 2.15 2.08 1n5wA1 GLN 32 HB3 -0.04 -0.00 0.05 -0.04 2.02 1.99 1n5wA1 GLN 32 HG2 0.06 0.05 -0.01 -0.04 2.40 2.46 1n5wA1 GLN 32 HG3 0.10 -0.07 -0.05 -0.04 2.39 2.32 1n5wA1 GLN 32 HE21 0.25 0.21 0.10 -0.04 6.97 7.48 1n5wA1 GLN 32 HE22 0.21 0.01 0.04 -0.04 7.69 7.91 1n5wA1 GLN 33 H -0.33 0.39 0.07 -0.55 8.47 8.05 1n5wA1 GLN 33 HA -0.18 0.15 0.54 -0.75 4.36 4.12 1n5wA1 GLN 33 HB2 -0.29 0.10 0.16 -0.04 2.15 2.07 1n5wA1 GLN 33 HB3 -0.18 -0.03 0.09 -0.04 2.02 1.86 1n5wA1 GLN 33 HG2 -1.24 0.04 -0.11 -0.04 2.40 1.05 1n5wA1 GLN 33 HG3 -0.45 -0.07 -0.09 -0.04 2.39 1.73 1n5wA1 GLN 33 HE21 -0.04 0.03 -0.04 -0.04 6.97 6.88 1n5wA1 GLN 33 HE22 -0.09 -0.02 -0.04 -0.04 7.69 7.50 1n5wA1 ASN 34 H -0.10 0.05 -0.51 -0.55 8.53 7.43 1n5wA1 ASN 34 HA -0.04 0.21 0.25 -0.75 4.76 4.43 1n5wA1 ASN 34 HB2 -0.05 0.17 -0.29 -0.04 2.88 2.67 1n5wA1 ASN 34 HB3 -0.04 -0.09 0.19 -0.04 2.79 2.82 1n5wA1 ASN 34 HD21 -0.03 0.01 -0.07 -0.04 7.03 6.90 1n5wA1 ASN 34 HD22 -0.03 -0.04 -0.06 -0.04 7.74 7.57 1n5wA1 LEU 35 H -0.09 0.47 -0.23 -0.55 8.37 7.98 1n5wA1 LEU 35 HA -0.06 0.09 0.70 -0.75 4.35 4.33 1n5wA1 LEU 35 HB2 -0.08 0.06 0.09 -0.04 1.64 1.67 1n5wA1 LEU 35 HB3 -0.07 -0.21 0.08 -0.04 1.64 1.39 1n5wA1 LEU 35 HG -0.08 0.25 -0.18 -0.04 1.64 1.59 1n5wA1 LEU 35 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.76 1n5wA1 LEU 35 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 1n5wA1 THR 36 H -0.04 0.31 -0.05 -0.55 8.28 7.95 1n5wA1 THR 36 HA -0.03 0.14 0.30 -0.75 4.39 4.04 1n5wA1 THR 36 HB 0.04 0.00 0.14 -0.04 4.32 4.46 1n5wA1 THR 36 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 1n5wA1 GLY 37 H -0.10 -0.01 -0.36 -0.55 8.43 7.42 1n5wA1 GLY 37 HA2 -0.21 0.11 0.46 -0.51 4.01 3.86 1n5wA1 GLY 37 HA3 -0.18 -0.13 0.26 -0.51 4.01 3.45 1n5wA1 ALA 38 H -0.19 0.03 -0.06 -0.55 8.40 7.64 1n5wA1 ALA 38 HA -0.29 0.07 0.56 -0.75 4.34 3.93 1n5wA1 ALA 38 HB3 -0.12 -0.01 0.03 -0.04 1.41 1.27 1n5wA1 HIS 39 H -0.20 0.45 0.22 -0.55 8.41 8.33 1n5wA1 HIS 39 HA -0.16 0.23 0.88 -0.75 4.63 4.82 1n5wA1 HIS 39 HB2 -0.55 0.00 0.02 -0.04 3.26 2.69 1n5wA1 HIS 39 HB3 -0.86 -0.06 -0.04 -0.04 3.20 2.20 1n5wA1 HIS 39 HD2 -0.15 0.04 -0.09 -0.04 6.97 6.72 1n5wA1 HIS 39 HE1 -0.12 -0.06 0.03 -0.04 7.75 7.56 1n5wA1 ILE 40 H 0.11 0.29 0.12 -0.55 8.25 8.22 1n5wA1 ILE 40 HA 0.03 -0.01 0.87 -0.75 4.18 4.32 1n5wA1 ILE 40 HB 0.11 0.07 0.12 -0.04 1.89 2.15 1n5wA1 ILE 40 HG12 -0.05 -0.05 -0.07 -0.04 1.49 1.27 1n5wA1 ILE 40 HG13 -0.01 -0.00 -0.30 -0.04 1.21 0.86 1n5wA1 ILE 40 HG23 0.06 0.00 -0.08 -0.04 0.93 0.87 1n5wA1 ILE 40 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.78 1n5wA1 GLY 41 H 0.08 -0.00 0.16 -0.55 8.43 8.11 1n5wA1 GLY 41 HA2 0.18 0.29 0.87 -0.51 4.01 4.84 1n5wA1 GLY 41 HA3 0.15 -0.01 0.27 -0.51 4.01 3.91 1n5wA1 CYS 42 H 0.06 0.20 0.20 -0.55 8.50 8.41 1n5wA1 CYS 42 HA 0.05 0.24 0.52 -0.75 4.58 4.65 1n5wA1 CYS 42 HB2 0.08 0.03 0.21 -0.04 2.97 3.25 1n5wA1 CYS 42 HB3 0.07 0.22 -0.25 -0.04 2.97 2.97 1n5wA1 ASP 43 H 0.06 0.20 0.19 -0.55 8.40 8.29 1n5wA1 ASP 43 HA 0.03 0.23 0.90 -0.75 4.63 5.04 1n5wA1 ASP 43 HB2 0.04 0.08 0.17 -0.04 2.71 2.96 1n5wA1 ASP 43 HB3 0.04 0.05 -0.00 -0.04 2.70 2.75 1n5wA1 THR 44 H 0.08 -0.12 0.07 -0.55 8.28 7.76 1n5wA1 THR 44 HA 0.03 0.36 0.94 -0.75 4.39 4.97 1n5wA1 THR 44 HB 0.20 0.11 0.16 -0.04 4.32 4.75 1n5wA1 THR 44 HG23 0.08 0.01 -0.10 -0.04 1.22 1.17 1n5wA1 SER 45 H 0.00 -0.04 -0.09 -0.55 8.46 7.79 1n5wA1 SER 45 HA -0.06 -0.10 0.22 -0.75 4.49 3.80 1n5wA1 SER 45 HB2 -0.17 0.27 0.15 -0.04 3.95 4.15 1n5wA1 SER 45 HB3 -0.11 -0.01 0.16 -0.04 3.93 3.93 1n5wA1 HIS 46 H 0.08 -0.12 -0.17 -0.55 8.41 7.66 1n5wA1 HIS 46 HA -0.01 0.32 0.65 -0.75 4.63 4.84 1n5wA1 HIS 46 HB2 0.01 -0.14 0.04 -0.04 3.26 3.13 1n5wA1 HIS 46 HB3 0.01 0.09 -0.05 -0.04 3.20 3.20 1n5wA1 HIS 46 HD2 -0.00 0.05 -0.02 -0.04 6.97 6.96 1n5wA1 HIS 46 HE1 0.00 0.02 -0.00 -0.04 7.75 7.72 1n5wA1 CYS 47 H 0.08 -0.12 -0.02 -0.55 8.50 7.89 1n5wA1 CYS 47 HA 0.09 0.22 0.06 -0.75 4.58 4.19 1n5wA1 CYS 47 HB2 0.08 0.09 0.07 -0.04 2.97 3.17 1n5wA1 CYS 47 HB3 0.08 0.05 -0.02 -0.04 2.97 3.04 1n5wA1 GLY 48 H 0.01 -0.03 -0.15 -0.55 8.43 7.72 1n5wA1 GLY 48 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 1n5wA1 GLY 48 HA3 0.01 0.39 0.52 -0.51 4.01 4.43 1n5wA1 ALA 49 H 0.02 -0.02 -0.30 -0.55 8.40 7.55 1n5wA1 ALA 49 HA -0.02 0.11 0.37 -0.75 4.34 4.05 1n5wA1 ALA 49 HB3 0.01 -0.00 -0.05 -0.04 1.41 1.33 1n5wA1 CYS 50 H -0.03 -0.13 -0.37 -0.55 8.50 7.43 1n5wA1 CYS 50 HA -0.08 0.16 0.73 -0.75 4.58 4.63 1n5wA1 CYS 50 HB2 -0.07 -0.07 0.10 -0.04 2.97 2.89 1n5wA1 CYS 50 HB3 -0.05 0.14 0.07 -0.04 2.97 3.09 1n5wA1 THR 51 H -0.05 0.39 -0.29 -0.55 8.28 7.79 1n5wA1 THR 51 HA -0.04 0.15 0.40 -0.75 4.39 4.15 1n5wA1 THR 51 HB -0.04 0.00 0.19 -0.04 4.32 4.44 1n5wA1 THR 51 HG23 -0.02 -0.02 -0.24 -0.04 1.22 0.90 1n5wA1 VAL 52 H -0.03 0.53 0.43 -0.55 8.24 8.62 1n5wA1 VAL 52 HA -0.04 0.14 0.83 -0.75 4.13 4.30 1n5wA1 VAL 52 HB -0.02 0.12 0.10 -0.04 2.12 2.28 1n5wA1 VAL 52 HG13 -0.05 0.00 -0.14 -0.04 0.97 0.74 1n5wA1 VAL 52 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 1n5wA1 ASP 53 H -0.01 0.52 0.32 -0.55 8.40 8.69 1n5wA1 ASP 53 HA 0.02 0.33 0.85 -0.75 4.63 5.08 1n5wA1 ASP 53 HB2 0.08 0.03 0.06 -0.04 2.71 2.84 1n5wA1 ASP 53 HB3 0.05 -0.12 0.18 -0.04 2.70 2.77 1n5wA1 LEU 54 H 0.01 0.78 0.31 -0.55 8.37 8.91 1n5wA1 LEU 54 HA 0.01 0.26 1.00 -0.75 4.35 4.86 1n5wA1 LEU 54 HB2 -0.00 -0.06 -0.27 -0.04 1.64 1.27 1n5wA1 LEU 54 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 1n5wA1 LEU 54 HG 0.00 0.02 -0.09 -0.04 1.64 1.53 1n5wA1 LEU 54 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.73 1n5wA1 LEU 54 HD23 -0.00 0.02 -0.26 -0.04 0.89 0.61 1n5wA1 ASP 55 H 0.01 0.61 0.31 -0.55 8.40 8.78 1n5wA1 ASP 55 HA 0.00 0.03 0.39 -0.75 4.63 4.30 1n5wA1 ASP 55 HB2 -0.00 0.09 -0.06 -0.04 2.71 2.70 1n5wA1 ASP 55 HB3 -0.00 0.04 0.22 -0.04 2.70 2.92 1n5wA1 GLY 56 H 0.01 0.03 -0.29 -0.55 8.43 7.64 1n5wA1 GLY 56 HA2 0.00 -0.02 0.22 -0.51 4.01 3.71 1n5wA1 GLY 56 HA3 -0.00 0.12 0.43 -0.51 4.01 4.05 1n5wA1 MET 57 H 0.00 0.24 -0.27 -0.55 8.47 7.90 1n5wA1 MET 57 HA -0.01 0.17 0.85 -0.75 4.52 4.79 1n5wA1 MET 57 HB2 -0.01 0.04 -0.03 -0.04 2.15 2.11 1n5wA1 MET 57 HB3 -0.01 0.00 -0.04 -0.04 2.03 1.94 1n5wA1 MET 57 HG2 -0.01 0.03 -0.15 -0.04 2.63 2.46 1n5wA1 MET 57 HG3 -0.00 0.19 -0.24 -0.04 2.56 2.46 1n5wA1 MET 57 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 1n5wA1 SER 58 H -0.01 0.20 0.15 -0.55 8.46 8.25 1n5wA1 SER 58 HA -0.00 0.19 0.80 -0.75 4.49 4.72 1n5wA1 SER 58 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 1n5wA1 SER 58 HB3 -0.01 -0.03 -0.03 -0.04 3.93 3.82 1n5wA1 VAL 59 H -0.02 0.68 0.31 -0.55 8.24 8.67 1n5wA1 VAL 59 HA -0.03 0.20 0.92 -0.75 4.13 4.47 1n5wA1 VAL 59 HB -0.02 -0.01 -0.05 -0.04 2.12 2.00 1n5wA1 VAL 59 HG13 -0.04 -0.03 -0.41 -0.04 0.97 0.45 1n5wA1 VAL 59 HG23 -0.02 0.03 -0.29 -0.04 0.95 0.63 1n5wA1 LYS 60 H -0.04 0.26 0.05 -0.55 8.42 8.13 1n5wA1 LYS 60 HA -0.04 0.05 0.51 -0.75 4.32 4.08 1n5wA1 LYS 60 HB2 -0.06 0.12 0.17 -0.04 1.87 2.06 1n5wA1 LYS 60 HB3 -0.06 -0.17 0.03 -0.04 1.79 1.56 1n5wA1 LYS 60 HG2 -0.04 -0.12 -0.03 -0.04 1.46 1.24 1n5wA1 LYS 60 HG3 -0.04 0.08 -0.06 -0.04 1.46 1.41 1n5wA1 LYS 60 HD2 -0.06 0.09 0.05 -0.04 1.69 1.72 1n5wA1 LYS 60 HD3 -0.05 -0.17 -0.06 -0.04 1.68 1.35 1n5wA1 LYS 60 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.83 1n5wA1 LYS 60 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1n5wA1 SER 61 H -0.05 0.54 0.06 -0.55 8.46 8.46 1n5wA1 SER 61 HA -0.06 0.13 0.22 -0.75 4.49 4.03 1n5wA1 SER 61 HB2 -0.03 -0.12 -0.06 -0.04 3.95 3.70 1n5wA1 SER 61 HB3 -0.04 0.13 0.03 -0.04 3.93 4.01 1n5wA1 CYS 62 H -0.08 0.05 -0.45 -0.55 8.50 7.47 1n5wA1 CYS 62 HA -0.14 0.05 0.67 -0.75 4.58 4.41 1n5wA1 CYS 62 HB2 -0.08 0.08 0.14 -0.04 2.97 3.06 1n5wA1 CYS 62 HB3 -0.08 -0.04 0.06 -0.04 2.97 2.87 1n5wA1 THR 63 H -0.11 0.47 -0.39 -0.55 8.28 7.70 1n5wA1 THR 63 HA -0.17 0.19 0.79 -0.75 4.39 4.44 1n5wA1 THR 63 HB -0.09 0.10 0.11 -0.04 4.32 4.39 1n5wA1 THR 63 HG23 -0.09 0.02 0.08 -0.04 1.22 1.18 1n5wA1 MET 64 H -0.22 0.26 -0.22 -0.55 8.47 7.75 1n5wA1 MET 64 HA -0.22 0.16 0.52 -0.75 4.52 4.23 1n5wA1 MET 64 HB2 -0.08 0.12 -0.14 -0.04 2.15 2.01 1n5wA1 MET 64 HB3 -0.08 -0.10 -0.08 -0.04 2.03 1.73 1n5wA1 MET 64 HG2 -0.02 0.15 -0.23 -0.04 2.63 2.48 1n5wA1 MET 64 HG3 -0.03 0.01 0.03 -0.04 2.56 2.53 1n5wA1 MET 64 HE3 -0.02 0.02 -0.09 -0.04 2.10 1.96 1n5wA1 PHE 65 H -0.07 0.19 0.10 -0.55 8.34 8.01 1n5wA1 PHE 65 HA -0.00 0.17 0.83 -0.75 4.62 4.86 1n5wA1 PHE 65 HB2 -0.02 -0.10 0.09 -0.04 3.15 3.08 1n5wA1 PHE 65 HB3 -0.02 0.24 0.10 -0.04 3.06 3.34 1n5wA1 PHE 65 HD2 0.00 0.02 -0.24 -0.04 7.28 7.02 1n5wA1 PHE 65 HE2 0.01 0.05 -0.04 -0.04 7.38 7.36 1n5wA1 PHE 65 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 1n5wA1 ALA 66 H 0.12 0.66 0.11 -0.55 8.40 8.74 1n5wA1 ALA 66 HA -0.04 0.02 0.28 -0.75 4.34 3.85 1n5wA1 ALA 66 HB3 -0.25 0.02 -0.05 -0.04 1.41 1.09 1n5wA1 VAL 67 H 0.02 0.19 -0.27 -0.55 8.24 7.63 1n5wA1 VAL 67 HA -0.08 0.08 0.17 -0.75 4.13 3.54 1n5wA1 VAL 67 HB -0.03 0.05 0.01 -0.04 2.12 2.11 1n5wA1 VAL 67 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.76 1n5wA1 VAL 67 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.91 1n5wA1 GLN 68 H 0.06 0.34 -0.44 -0.55 8.47 7.88 1n5wA1 GLN 68 HA 0.02 0.08 0.32 -0.75 4.36 4.02 1n5wA1 GLN 68 HB2 0.03 0.13 0.07 -0.04 2.15 2.34 1n5wA1 GLN 68 HB3 0.02 0.02 0.07 -0.04 2.02 2.08 1n5wA1 GLN 68 HG2 0.07 0.05 0.03 -0.04 2.40 2.51 1n5wA1 GLN 68 HG3 0.16 -0.08 0.03 -0.04 2.39 2.46 1n5wA1 GLN 68 HE21 0.01 0.04 0.05 -0.04 6.97 7.03 1n5wA1 GLN 68 HE22 0.03 0.05 0.03 -0.04 7.69 7.76 1n5wA1 ALA 69 H -0.03 0.47 -0.42 -0.55 8.40 7.87 1n5wA1 ALA 69 HA -0.01 0.14 0.59 -0.75 4.34 4.30 1n5wA1 ALA 69 HB3 -0.01 -0.02 -0.00 -0.04 1.41 1.33 1n5wA1 ASN 70 H -0.04 0.36 -0.37 -0.55 8.53 7.93 1n5wA1 ASN 70 HA -0.07 -0.06 0.50 -0.75 4.76 4.37 1n5wA1 ASN 70 HB2 -0.07 0.08 0.16 -0.04 2.88 3.01 1n5wA1 ASN 70 HB3 -0.04 0.02 0.07 -0.04 2.79 2.80 1n5wA1 ASN 70 HD21 -0.06 -0.00 0.08 -0.04 7.03 7.00 1n5wA1 ASN 70 HD22 -0.04 -0.00 0.05 -0.04 7.74 7.70 1n5wA1 GLY 71 H -0.04 0.58 0.42 -0.55 8.43 8.84 1n5wA1 GLY 71 HA2 -0.02 0.02 0.46 -0.51 4.01 3.97 1n5wA1 GLY 71 HA3 -0.02 0.06 0.69 -0.51 4.01 4.23 1n5wA1 ALA 72 H -0.01 0.49 -0.23 -0.55 8.40 8.11 1n5wA1 ALA 72 HA -0.00 0.10 0.42 -0.75 4.34 4.11 1n5wA1 ALA 72 HB3 -0.00 0.00 -0.01 -0.04 1.41 1.36 1n5wA1 SER 73 H 0.00 0.11 0.23 -0.55 8.46 8.26 1n5wA1 SER 73 HA 0.01 0.29 1.05 -0.75 4.49 5.08 1n5wA1 SER 73 HB2 0.00 0.08 0.07 -0.04 3.95 4.06 1n5wA1 SER 73 HB3 0.00 -0.10 0.20 -0.04 3.93 3.99 1n5wA1 ILE 74 H 0.01 0.72 0.37 -0.55 8.25 8.80 1n5wA1 ILE 74 HA 0.01 0.33 1.15 -0.75 4.18 4.91 1n5wA1 ILE 74 HB 0.03 -0.02 0.13 -0.04 1.89 1.99 1n5wA1 ILE 74 HG12 0.02 0.02 -0.11 -0.04 1.49 1.37 1n5wA1 ILE 74 HG13 0.02 -0.02 -0.29 -0.04 1.21 0.88 1n5wA1 ILE 74 HG23 0.01 -0.03 -0.22 -0.04 0.93 0.65 1n5wA1 ILE 74 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.78 1n5wA1 THR 75 H -0.00 0.77 0.38 -0.55 8.28 8.88 1n5wA1 THR 75 HA -0.03 0.02 0.93 -0.75 4.39 4.55 1n5wA1 THR 75 HB -0.03 -0.04 0.16 -0.04 4.32 4.36 1n5wA1 THR 75 HG23 -0.12 0.04 -0.05 -0.04 1.22 1.05 1n5wA1 THR 76 H -0.04 0.13 0.13 -0.55 8.28 7.94 1n5wA1 THR 76 HA -0.06 0.27 0.90 -0.75 4.39 4.75 1n5wA1 THR 76 HB -0.08 -0.06 0.18 -0.04 4.32 4.32 1n5wA1 THR 76 HG23 -0.04 0.04 -0.09 -0.04 1.22 1.09 1n5wA1 ILE 77 H -0.10 0.18 0.12 -0.55 8.25 7.90 1n5wA1 ILE 77 HA -0.11 0.12 0.28 -0.75 4.18 3.72 1n5wA1 ILE 77 HB -0.13 0.06 0.13 -0.04 1.89 1.92 1n5wA1 ILE 77 HG12 -0.12 0.02 -0.01 -0.04 1.49 1.33 1n5wA1 ILE 77 HG13 -0.10 0.02 -0.04 -0.04 1.21 1.05 1n5wA1 ILE 77 HG23 -0.12 0.01 -0.03 -0.04 0.93 0.75 1n5wA1 ILE 77 HD13 -0.14 0.02 0.03 -0.04 0.88 0.75 1n5wA1 GLU 78 H -0.07 0.01 -0.24 -0.55 8.60 7.76 1n5wA1 GLU 78 HA -0.05 0.10 0.43 -0.75 4.29 4.02 1n5wA1 GLU 78 HB2 -0.04 -0.03 0.01 -0.04 2.09 1.98 1n5wA1 GLU 78 HB3 -0.02 0.13 0.06 -0.04 1.99 2.12 1n5wA1 GLU 78 HG2 -0.04 0.12 0.05 -0.04 2.34 2.43 1n5wA1 GLU 78 HG3 -0.05 0.02 0.02 -0.04 2.34 2.29 1n5wA1 GLY 79 H -0.06 0.33 -0.42 -0.55 8.43 7.74 1n5wA1 GLY 79 HA2 -0.03 0.21 0.58 -0.51 4.01 4.25 1n5wA1 GLY 79 HA3 -0.05 -0.11 0.35 -0.51 4.01 3.68 1n5wA1 MET 80 H -0.07 0.35 -0.25 -0.55 8.47 7.95 1n5wA1 MET 80 HA -0.12 0.12 0.34 -0.75 4.52 4.10 1n5wA1 MET 80 HB2 -0.09 0.10 0.13 -0.04 2.15 2.25 1n5wA1 MET 80 HB3 -0.10 -0.15 0.00 -0.04 2.03 1.75 1n5wA1 MET 80 HG2 -0.15 0.05 -0.11 -0.04 2.63 2.38 1n5wA1 MET 80 HG3 -0.14 -0.08 -0.07 -0.04 2.56 2.22 1n5wA1 MET 80 HE3 -0.13 -0.02 -0.04 -0.04 2.10 1.87 1n5wA1 ALA 81 H -0.04 0.09 -0.04 -0.55 8.40 7.86 1n5wA1 ALA 81 HA -0.02 -0.12 0.48 -0.75 4.34 3.93 1n5wA1 ALA 81 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.35 1n5wA1 ALA 82 H -0.00 0.66 0.17 -0.55 8.40 8.68 1n5wA1 ALA 82 HA -0.01 0.19 0.60 -0.75 4.34 4.37 1n5wA1 ALA 82 HB3 0.00 -0.03 0.06 -0.04 1.41 1.41 1n5wA1 PRO 83 HA 0.01 0.13 0.26 -0.51 4.44 4.33 1n5wA1 PRO 83 HB2 0.01 0.03 0.13 -0.04 2.28 2.40 1n5wA1 PRO 83 HB3 0.01 0.08 0.14 -0.04 2.02 2.20 1n5wA1 PRO 83 HG2 0.00 -0.03 0.15 -0.04 2.03 2.11 1n5wA1 PRO 83 HG3 -0.00 0.08 0.11 -0.04 2.03 2.17 1n5wA1 PRO 83 HD2 -0.00 0.07 0.24 -0.04 3.68 3.95 1n5wA1 PRO 83 HD3 -0.01 0.26 0.18 -0.04 3.65 4.04 1n5wA1 ASP 84 H 0.00 0.07 -0.32 -0.55 8.40 7.60 1n5wA1 ASP 84 HA 0.01 0.14 0.04 -0.75 4.63 4.06 1n5wA1 ASP 84 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 1n5wA1 ASP 84 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 1n5wA1 GLY 85 H 0.00 0.74 -0.57 -0.55 8.43 8.06 1n5wA1 GLY 85 HA2 0.00 0.03 0.30 -0.51 4.01 3.83 1n5wA1 GLY 85 HA3 0.01 0.11 0.71 -0.51 4.01 4.32 1n5wA1 THR 86 H 0.01 -0.03 -0.49 -0.55 8.28 7.22 1n5wA1 THR 86 HA 0.01 0.09 0.47 -0.75 4.39 4.21 1n5wA1 THR 86 HB 0.02 0.02 0.10 -0.04 4.32 4.41 1n5wA1 THR 86 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 1n5wA1 LEU 87 H 0.02 0.11 0.17 -0.55 8.37 8.13 1n5wA1 LEU 87 HA 0.01 0.05 0.66 -0.75 4.35 4.31 1n5wA1 LEU 87 HB2 0.03 0.01 0.03 -0.04 1.64 1.68 1n5wA1 LEU 87 HB3 0.02 -0.12 0.04 -0.04 1.64 1.54 1n5wA1 LEU 87 HG 0.02 0.03 0.07 -0.04 1.64 1.71 1n5wA1 LEU 87 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1n5wA1 LEU 87 HD23 0.00 0.03 -0.10 -0.04 0.89 0.78 1n5wA1 SER 88 H 0.01 0.06 0.08 -0.55 8.46 8.06 1n5wA1 SER 88 HA 0.03 0.23 0.50 -0.75 4.49 4.49 1n5wA1 SER 88 HB2 0.03 0.02 0.15 -0.04 3.95 4.11 1n5wA1 SER 88 HB3 -0.01 0.37 0.05 -0.04 3.93 4.30 1n5wA1 ALA 89 H 0.07 0.25 0.15 -0.55 8.40 8.32 1n5wA1 ALA 89 HA 0.14 0.12 0.48 -0.75 4.34 4.32 1n5wA1 ALA 89 HB3 0.09 0.05 0.11 -0.04 1.41 1.63 1n5wA1 LEU 90 H 0.11 0.13 -0.16 -0.55 8.37 7.90 1n5wA1 LEU 90 HA 0.24 0.17 0.52 -0.75 4.35 4.53 1n5wA1 LEU 90 HB2 0.07 -0.03 0.03 -0.04 1.64 1.67 1n5wA1 LEU 90 HB3 0.09 0.00 -0.09 -0.04 1.64 1.61 1n5wA1 LEU 90 HG 0.15 -0.01 -0.05 -0.04 1.64 1.69 1n5wA1 LEU 90 HD13 0.13 0.06 -0.18 -0.04 0.93 0.90 1n5wA1 LEU 90 HD23 0.26 0.03 -0.05 -0.04 0.89 1.09 1n5wA1 GLN 91 H 0.05 0.06 -0.27 -0.55 8.47 7.76 1n5wA1 GLN 91 HA 0.00 0.04 0.38 -0.75 4.36 4.02 1n5wA1 GLN 91 HB2 0.02 0.00 0.08 -0.04 2.15 2.20 1n5wA1 GLN 91 HB3 -0.00 0.05 -0.00 -0.04 2.02 2.03 1n5wA1 GLN 91 HG2 -0.08 0.03 -0.01 -0.04 2.40 2.30 1n5wA1 GLN 91 HG3 -0.05 -0.06 -0.01 -0.04 2.39 2.22 1n5wA1 GLN 91 HE21 -0.05 0.02 0.03 -0.04 6.97 6.93 1n5wA1 GLN 91 HE22 -0.07 -0.00 -0.00 -0.04 7.69 7.58 1n5wA1 GLU 92 H 0.09 0.63 -0.26 -0.55 8.60 8.51 1n5wA1 GLU 92 HA 0.03 0.01 0.44 -0.75 4.29 4.01 1n5wA1 GLU 92 HB2 0.09 0.01 -0.00 -0.04 2.09 2.14 1n5wA1 GLU 92 HB3 0.18 0.12 0.08 -0.04 1.99 2.32 1n5wA1 GLU 92 HG2 0.10 -0.01 -0.23 -0.04 2.34 2.16 1n5wA1 GLU 92 HG3 0.05 -0.05 0.00 -0.04 2.34 2.31 1n5wA1 GLY 93 H 0.15 0.67 -0.12 -0.55 8.43 8.59 1n5wA1 GLY 93 HA2 -0.80 0.00 0.41 -0.51 4.01 3.12 1n5wA1 GLY 93 HA3 0.04 0.17 0.33 -0.51 4.01 4.04 1n5wA1 PHE 94 H 0.34 0.65 -0.22 -0.55 8.34 8.56 1n5wA1 PHE 94 HA -0.03 -0.02 0.43 -0.75 4.62 4.24 1n5wA1 PHE 94 HB2 -0.01 0.16 0.11 -0.04 3.15 3.37 1n5wA1 PHE 94 HB3 -0.01 -0.09 -0.08 -0.04 3.06 2.84 1n5wA1 PHE 94 HD2 0.00 0.17 -0.11 -0.04 7.28 7.30 1n5wA1 PHE 94 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.25 1n5wA1 PHE 94 HZ 0.03 0.03 -0.17 -0.04 7.32 7.17 1n5wA1 ARG 95 H 0.06 0.44 -0.23 -0.55 8.46 8.18 1n5wA1 ARG 95 HA 0.06 -0.01 0.40 -0.75 4.34 4.04 1n5wA1 ARG 95 HB2 0.04 -0.03 0.07 -0.04 1.90 1.93 1n5wA1 ARG 95 HB3 -0.00 0.11 0.16 -0.04 1.80 2.04 1n5wA1 ARG 95 HG2 -0.01 0.03 -0.20 -0.04 1.67 1.46 1n5wA1 ARG 95 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 1n5wA1 ARG 95 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.16 1n5wA1 ARG 95 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1n5wA1 MET 96 H -0.17 0.69 0.06 -0.55 8.47 8.50 1n5wA1 MET 96 HA -0.09 0.02 0.37 -0.75 4.52 4.06 1n5wA1 MET 96 HB2 -0.69 0.03 0.11 -0.04 2.15 1.55 1n5wA1 MET 96 HB3 -0.29 -0.03 -0.03 -0.04 2.03 1.64 1n5wA1 MET 96 HG2 -0.15 0.06 0.05 -0.04 2.63 2.54 1n5wA1 MET 96 HG3 -0.24 -0.03 -0.05 -0.04 2.56 2.20 1n5wA1 MET 96 HE3 0.04 -0.00 -0.00 -0.04 2.10 2.09 1n5wA1 MET 97 H -0.17 0.52 -0.27 -0.55 8.47 8.00 1n5wA1 MET 97 HA -0.05 0.16 0.71 -0.75 4.52 4.59 1n5wA1 MET 97 HB2 -0.17 0.06 -0.01 -0.04 2.15 1.99 1n5wA1 MET 97 HB3 -0.08 -0.08 0.06 -0.04 2.03 1.88 1n5wA1 MET 97 HG2 -0.27 -0.01 -0.09 -0.04 2.63 2.22 1n5wA1 MET 97 HG3 -0.05 0.01 -0.43 -0.04 2.56 2.05 1n5wA1 MET 97 HE3 -0.05 0.05 -0.23 -0.04 2.10 1.84 1n5wA1 HIS 98 H 0.03 0.39 -0.39 -0.55 8.41 7.90 1n5wA1 HIS 98 HA -0.02 0.05 0.35 -0.75 4.63 4.25 1n5wA1 HIS 98 HB2 -0.03 0.05 -0.02 -0.04 3.26 3.22 1n5wA1 HIS 98 HB3 -0.04 0.11 0.14 -0.04 3.20 3.36 1n5wA1 HIS 98 HD2 -0.02 -0.01 0.05 -0.04 6.97 6.95 1n5wA1 HIS 98 HE1 -0.00 -0.02 0.06 -0.04 7.75 7.75 1n5wA1 GLY 99 H -0.06 0.71 0.04 -0.55 8.43 8.57 1n5wA1 GLY 99 HA2 -0.21 -0.01 0.17 -0.51 4.01 3.45 1n5wA1 GLY 99 HA3 -0.35 0.01 0.12 -0.51 4.01 3.29 1n5wA1 LEU 100 H -0.08 0.37 -0.31 -0.55 8.37 7.81 1n5wA1 LEU 100 HA 0.00 -0.06 0.39 -0.75 4.35 3.93 1n5wA1 LEU 100 HB2 0.07 -0.25 0.03 -0.04 1.64 1.45 1n5wA1 LEU 100 HB3 0.18 0.11 -0.12 -0.04 1.64 1.77 1n5wA1 LEU 100 HG 0.09 0.09 -0.22 -0.04 1.64 1.56 1n5wA1 LEU 100 HD13 0.06 0.01 -0.13 -0.04 0.93 0.82 1n5wA1 LEU 100 HD23 0.16 0.01 -0.24 -0.04 0.89 0.78 1n5wA1 GLN 101 H 0.00 -0.18 0.04 -0.55 8.47 7.79 1n5wA1 GLN 101 HA 0.08 0.30 0.75 -0.75 4.36 4.74 1n5wA1 GLN 101 HB2 -0.02 -0.23 0.10 -0.04 2.15 1.95 1n5wA1 GLN 101 HB3 0.03 0.10 0.04 -0.04 2.02 2.15 1n5wA1 GLN 101 HG2 0.09 0.14 -0.06 -0.04 2.40 2.52 1n5wA1 GLN 101 HG3 -0.20 -0.08 -0.58 -0.04 2.39 1.49 1n5wA1 GLN 101 HE21 -0.04 0.14 0.01 -0.04 6.97 7.04 1n5wA1 GLN 101 HE22 -0.20 -0.01 -0.11 -0.04 7.69 7.33 1n5wA1 CYS 102 H 0.01 0.05 0.18 -0.55 8.50 8.19 1n5wA1 CYS 102 HA 0.03 0.28 0.58 -0.75 4.58 4.71 1n5wA1 CYS 102 HB2 -0.00 0.14 0.17 -0.04 2.97 3.23 1n5wA1 CYS 102 HB3 -0.00 0.05 0.16 -0.04 2.97 3.14 1n5wA1 GLY 103 H 0.05 -0.18 -0.26 -0.55 8.43 7.50 1n5wA1 GLY 103 HA2 0.07 -0.04 0.21 -0.51 4.01 3.74 1n5wA1 GLY 103 HA3 0.08 0.28 0.45 -0.51 4.01 4.30 1n5wA1 TYR 104 H 0.16 -0.04 -0.20 -0.55 8.29 7.66 1n5wA1 TYR 104 HA 0.02 0.26 0.15 -0.75 4.56 4.23 1n5wA1 TYR 104 HB2 -0.07 0.04 0.01 -0.04 3.06 3.00 1n5wA1 TYR 104 HB3 -0.03 -0.09 0.01 -0.04 2.98 2.84 1n5wA1 TYR 104 HD2 -0.23 -0.01 -0.08 -0.04 7.15 6.78 1n5wA1 TYR 104 HE2 -0.23 0.06 -0.08 -0.04 6.85 6.55 1n5wA1 CYS 105 H 0.12 -0.08 0.01 -0.55 8.50 8.01 1n5wA1 CYS 105 HA 0.05 0.18 0.72 -0.75 4.58 4.77 1n5wA1 CYS 105 HB2 0.07 0.16 0.13 -0.04 2.97 3.29 1n5wA1 CYS 105 HB3 0.08 -0.03 0.20 -0.04 2.97 3.19 1n5wA1 THR 106 H 0.04 0.30 -0.56 -0.55 8.28 7.51 1n5wA1 THR 106 HA -0.05 0.02 -0.03 -0.75 4.39 3.57 1n5wA1 THR 106 HB -0.03 0.23 0.10 -0.04 4.32 4.57 1n5wA1 THR 106 HG23 -0.17 0.01 -0.09 -0.04 1.22 0.93 1n5wA1 PRO 107 HA -0.16 -0.00 0.40 -0.51 4.44 4.17 1n5wA1 PRO 107 HB2 -0.26 0.12 0.01 -0.04 2.28 2.11 1n5wA1 PRO 107 HB3 -0.20 -0.16 -0.05 -0.04 2.02 1.56 1n5wA1 PRO 107 HG2 -0.37 0.40 0.11 -0.04 2.03 2.14 1n5wA1 PRO 107 HG3 -0.15 -0.05 0.05 -0.04 2.03 1.84 1n5wA1 PRO 107 HD2 -0.07 0.24 -0.06 -0.04 3.68 3.75 1n5wA1 PRO 107 HD3 -0.04 0.16 0.16 -0.04 3.65 3.90 1n5wA1 GLY 108 H -0.10 0.24 -0.18 -0.55 8.43 7.84 1n5wA1 GLY 108 HA2 -0.07 0.13 0.50 -0.51 4.01 4.06 1n5wA1 GLY 108 HA3 -0.05 0.11 0.34 -0.51 4.01 3.89 1n5wA1 MET 109 H -0.05 0.51 -0.11 -0.55 8.47 8.27 1n5wA1 MET 109 HA 0.05 0.07 0.50 -0.75 4.52 4.38 1n5wA1 MET 109 HB2 0.05 0.12 -0.01 -0.04 2.15 2.27 1n5wA1 MET 109 HB3 -0.07 0.01 -0.03 -0.04 2.03 1.90 1n5wA1 MET 109 HG2 0.29 -0.07 -0.08 -0.04 2.63 2.73 1n5wA1 MET 109 HG3 0.37 -0.00 -0.10 -0.04 2.56 2.79 1n5wA1 MET 109 HE3 0.19 0.04 -0.23 -0.04 2.10 2.06 1n5wA1 ILE 110 H -0.24 0.67 -0.06 -0.55 8.25 8.07 1n5wA1 ILE 110 HA -0.18 0.03 0.48 -0.75 4.18 3.75 1n5wA1 ILE 110 HB -0.25 0.11 0.11 -0.04 1.89 1.82 1n5wA1 ILE 110 HG12 -1.05 -0.02 -0.12 -0.04 1.49 0.26 1n5wA1 ILE 110 HG13 -0.97 0.07 -0.01 -0.04 1.21 0.26 1n5wA1 ILE 110 HG23 -0.14 -0.03 -0.14 -0.04 0.93 0.58 1n5wA1 ILE 110 HD13 -0.41 -0.03 -0.13 -0.04 0.88 0.27 1n5wA1 MET 111 H -0.09 0.58 -0.16 -0.55 8.47 8.25 1n5wA1 MET 111 HA -0.02 0.00 0.18 -0.75 4.52 3.94 1n5wA1 MET 111 HB2 -0.05 0.16 0.05 -0.04 2.15 2.28 1n5wA1 MET 111 HB3 -0.02 -0.10 -0.15 -0.04 2.03 1.72 1n5wA1 MET 111 HG2 -0.10 0.18 0.05 -0.04 2.63 2.73 1n5wA1 MET 111 HG3 -0.07 -0.03 0.05 -0.04 2.56 2.47 1n5wA1 MET 111 HE3 -0.09 0.03 -0.12 -0.04 2.10 1.88 1n5wA1 ARG 112 H -0.00 0.59 -0.22 -0.55 8.46 8.28 1n5wA1 ARG 112 HA 0.02 -0.00 0.48 -0.75 4.34 4.08 1n5wA1 ARG 112 HB2 0.01 -0.01 0.09 -0.04 1.90 1.94 1n5wA1 ARG 112 HB3 0.03 0.10 0.15 -0.04 1.80 2.04 1n5wA1 ARG 112 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 1n5wA1 ARG 112 HG3 0.03 0.01 -0.30 -0.04 1.67 1.37 1n5wA1 ARG 112 HD2 0.00 -0.10 0.11 -0.04 3.22 3.19 1n5wA1 ARG 112 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.12 1n5wA1 SER 113 H 0.05 0.58 -0.22 -0.55 8.46 8.33 1n5wA1 SER 113 HA 0.08 0.02 0.34 -0.75 4.49 4.17 1n5wA1 SER 113 HB2 0.12 0.03 0.12 -0.04 3.95 4.18 1n5wA1 SER 113 HB3 0.16 -0.07 0.02 -0.04 3.93 4.00 1n5wA1 HIS 114 H 0.14 0.50 -0.32 -0.55 8.41 8.18 1n5wA1 HIS 114 HA 0.02 -0.02 0.34 -0.75 4.63 4.22 1n5wA1 HIS 114 HB2 -0.01 -0.04 0.04 -0.04 3.26 3.21 1n5wA1 HIS 114 HB3 -0.01 0.20 0.08 -0.04 3.20 3.42 1n5wA1 HIS 114 HD2 -0.01 -0.02 -0.16 -0.04 6.97 6.74 1n5wA1 HIS 114 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.68 1n5wA1 ARG 115 H 0.05 0.36 -0.27 -0.55 8.46 8.04 1n5wA1 ARG 115 HA -0.17 0.06 0.58 -0.75 4.34 4.06 1n5wA1 ARG 115 HB2 0.01 -0.04 -0.02 -0.04 1.90 1.81 1n5wA1 ARG 115 HB3 -0.00 0.13 0.09 -0.04 1.80 1.98 1n5wA1 ARG 115 HG2 -0.01 -0.15 -0.13 -0.04 1.67 1.33 1n5wA1 ARG 115 HG3 -0.02 0.02 -0.13 -0.04 1.67 1.49 1n5wA1 ARG 115 HD2 -0.03 0.26 -0.01 -0.04 3.22 3.40 1n5wA1 ARG 115 HD3 -0.06 -0.07 0.05 -0.04 3.22 3.09 1n5wA1 LEU 116 H 0.01 0.56 -0.03 -0.55 8.37 8.36 1n5wA1 LEU 116 HA 0.01 -0.00 0.43 -0.75 4.35 4.04 1n5wA1 LEU 116 HB2 0.03 0.07 0.05 -0.04 1.64 1.75 1n5wA1 LEU 116 HB3 0.04 0.05 0.14 -0.04 1.64 1.83 1n5wA1 LEU 116 HG 0.04 0.07 -0.30 -0.04 1.64 1.41 1n5wA1 LEU 116 HD13 0.05 -0.01 0.00 -0.04 0.93 0.93 1n5wA1 LEU 116 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.77 1n5wA1 LEU 117 H 0.00 0.56 -0.20 -0.55 8.37 8.18 1n5wA1 LEU 117 HA 0.01 0.28 0.40 -0.75 4.35 4.29 1n5wA1 LEU 117 HB2 0.01 0.04 0.05 -0.04 1.64 1.70 1n5wA1 LEU 117 HB3 0.01 -0.01 0.07 -0.04 1.64 1.68 1n5wA1 LEU 117 HG 0.06 0.07 0.04 -0.04 1.64 1.76 1n5wA1 LEU 117 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.90 1n5wA1 LEU 117 HD23 0.05 0.03 -0.05 -0.04 0.89 0.88 1n5wA1 GLN 118 H -0.09 0.22 -0.49 -0.55 8.47 7.56 1n5wA1 GLN 118 HA -0.06 0.10 0.74 -0.75 4.36 4.39 1n5wA1 GLN 118 HB2 -0.12 0.06 0.12 -0.04 2.15 2.17 1n5wA1 GLN 118 HB3 -0.08 -0.05 0.00 -0.04 2.02 1.85 1n5wA1 GLN 118 HG2 -0.11 -0.02 -0.02 -0.04 2.40 2.20 1n5wA1 GLN 118 HG3 -0.26 0.19 0.03 -0.04 2.39 2.31 1n5wA1 GLN 118 HE21 -0.42 -0.11 -0.09 -0.04 6.97 6.31 1n5wA1 GLN 118 HE22 -1.09 0.23 -0.13 -0.04 7.69 6.67 1n5wA1 GLU 119 H -0.03 0.58 -0.02 -0.55 8.60 8.58 1n5wA1 GLU 119 HA -0.02 0.01 0.56 -0.75 4.29 4.09 1n5wA1 GLU 119 HB2 0.00 0.16 0.14 -0.04 2.09 2.35 1n5wA1 GLU 119 HB3 0.01 -0.10 0.01 -0.04 1.99 1.86 1n5wA1 GLU 119 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.28 1n5wA1 GLU 119 HG3 -0.02 0.14 0.06 -0.04 2.34 2.48 1n5wA1 ASN 120 H -0.01 0.46 -0.44 -0.55 8.53 8.00 1n5wA1 ASN 120 HA -0.02 0.11 0.64 -0.75 4.76 4.74 1n5wA1 ASN 120 HB2 0.01 0.01 -0.24 -0.04 2.88 2.62 1n5wA1 ASN 120 HB3 0.02 0.04 0.05 -0.04 2.79 2.86 1n5wA1 ASN 120 HD21 0.02 -0.12 -0.07 -0.04 7.03 6.82 1n5wA1 ASN 120 HD22 0.03 0.02 -0.06 -0.04 7.74 7.69 1n5wA1 PRO 121 HA -0.01 0.19 0.64 -0.51 4.44 4.75 1n5wA1 PRO 121 HB2 -0.04 -0.04 0.01 -0.04 2.28 2.18 1n5wA1 PRO 121 HB3 -0.02 0.02 0.14 -0.04 2.02 2.11 1n5wA1 PRO 121 HG2 -0.03 -0.03 0.04 -0.04 2.03 1.97 1n5wA1 PRO 121 HG3 -0.03 0.18 0.06 -0.04 2.03 2.20 1n5wA1 PRO 121 HD2 -0.04 0.01 0.10 -0.04 3.68 3.72 1n5wA1 PRO 121 HD3 -0.02 0.25 -0.25 -0.04 3.65 3.59 1n5wA1 SER 122 H -0.05 0.03 -0.46 -0.55 8.46 7.43 1n5wA1 SER 122 HA -0.01 0.22 0.81 -0.75 4.49 4.75 1n5wA1 SER 122 HB2 -0.13 0.07 -0.24 -0.04 3.95 3.61 1n5wA1 SER 122 HB3 -0.24 -0.05 0.06 -0.04 3.93 3.65 1n5wA1 PRO 123 HA 0.06 0.01 0.36 -0.51 4.44 4.37 1n5wA1 PRO 123 HB2 0.08 -0.03 -0.18 -0.04 2.28 2.11 1n5wA1 PRO 123 HB3 0.06 0.10 -0.08 -0.04 2.02 2.06 1n5wA1 PRO 123 HG2 0.10 -0.06 -0.07 -0.04 2.03 1.95 1n5wA1 PRO 123 HG3 0.07 0.07 -0.11 -0.04 2.03 2.02 1n5wA1 PRO 123 HD2 0.07 0.13 -0.01 -0.04 3.68 3.83 1n5wA1 PRO 123 HD3 0.03 0.45 -0.30 -0.04 3.65 3.78 1n5wA1 THR 124 H 0.14 0.07 0.15 -0.55 8.28 8.09 1n5wA1 THR 124 HA 0.23 0.20 0.56 -0.75 4.39 4.63 1n5wA1 THR 124 HB 0.06 -0.06 0.15 -0.04 4.32 4.43 1n5wA1 THR 124 HG23 0.21 0.06 0.06 -0.04 1.22 1.50 1n5wA1 GLU 125 H 0.00 0.19 0.16 -0.55 8.60 8.40 1n5wA1 GLU 125 HA 0.03 0.15 0.26 -0.75 4.29 3.98 1n5wA1 GLU 125 HB2 -0.01 0.09 0.10 -0.04 2.09 2.23 1n5wA1 GLU 125 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 1n5wA1 GLU 125 HG2 0.01 -0.01 -0.28 -0.04 2.34 2.02 1n5wA1 GLU 125 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1n5wA1 ALA 126 H 0.03 0.10 -0.09 -0.55 8.40 7.89 1n5wA1 ALA 126 HA 0.03 0.10 0.46 -0.75 4.34 4.19 1n5wA1 ALA 126 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1n5wA1 GLU 127 H 0.06 0.01 -0.31 -0.55 8.60 7.81 1n5wA1 GLU 127 HA 0.09 0.08 0.46 -0.75 4.29 4.16 1n5wA1 GLU 127 HB2 0.08 -0.03 0.08 -0.04 2.09 2.18 1n5wA1 GLU 127 HB3 0.07 0.11 0.01 -0.04 1.99 2.13 1n5wA1 GLU 127 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 1n5wA1 GLU 127 HG3 0.03 -0.11 0.02 -0.04 2.34 2.23 1n5wA1 ILE 128 H 0.07 0.47 -0.27 -0.55 8.25 7.97 1n5wA1 ILE 128 HA 0.07 0.08 0.40 -0.75 4.18 3.98 1n5wA1 ILE 128 HB 0.05 0.05 0.08 -0.04 1.89 2.03 1n5wA1 ILE 128 HG12 0.07 0.01 -0.11 -0.04 1.49 1.42 1n5wA1 ILE 128 HG13 0.08 0.09 -0.19 -0.04 1.21 1.14 1n5wA1 ILE 128 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.74 1n5wA1 ILE 128 HD13 0.06 -0.01 -0.15 -0.04 0.88 0.74 1n5wA1 ARG 129 H 0.05 0.55 -0.06 -0.55 8.46 8.45 1n5wA1 ARG 129 HA -0.01 0.02 0.35 -0.75 4.34 3.94 1n5wA1 ARG 129 HB2 0.03 0.05 0.15 -0.04 1.90 2.09 1n5wA1 ARG 129 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.71 1n5wA1 ARG 129 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1n5wA1 ARG 129 HG3 0.02 0.10 0.06 -0.04 1.67 1.81 1n5wA1 ARG 129 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.11 1n5wA1 ARG 129 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1n5wA1 PHE 130 H 0.18 0.55 -0.15 -0.55 8.34 8.36 1n5wA1 PHE 130 HA -0.03 0.02 0.46 -0.75 4.62 4.32 1n5wA1 PHE 130 HB2 -0.01 -0.02 0.10 -0.04 3.15 3.18 1n5wA1 PHE 130 HB3 -0.00 0.06 0.12 -0.04 3.06 3.20 1n5wA1 PHE 130 HD2 -0.01 0.02 -0.07 -0.04 7.28 7.18 1n5wA1 PHE 130 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.31 1n5wA1 PHE 130 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 1n5wA1 GLY 131 H 0.12 0.36 -0.44 -0.55 8.43 7.93 1n5wA1 GLY 131 HA2 0.00 -0.01 0.23 -0.51 4.01 3.72 1n5wA1 GLY 131 HA3 0.06 0.10 0.33 -0.51 4.01 3.99 1n5wA1 ILE 132 H -0.03 0.41 -0.44 -0.55 8.25 7.65 1n5wA1 ILE 132 HA -0.01 0.13 0.82 -0.75 4.18 4.37 1n5wA1 ILE 132 HB 0.05 -0.09 0.18 -0.04 1.89 1.99 1n5wA1 ILE 132 HG12 0.01 0.26 0.02 -0.04 1.49 1.74 1n5wA1 ILE 132 HG13 -0.04 0.05 -0.06 -0.04 1.21 1.13 1n5wA1 ILE 132 HG23 0.07 0.00 -0.13 -0.04 0.93 0.83 1n5wA1 ILE 132 HD13 0.11 -0.05 -0.07 -0.04 0.88 0.83 1n5wA1 GLY 133 H -0.18 0.50 -0.21 -0.55 8.43 7.99 1n5wA1 GLY 133 HA2 -0.14 0.04 0.21 -0.51 4.01 3.61 1n5wA1 GLY 133 HA3 -0.21 0.06 0.32 -0.51 4.01 3.67 1n5wA1 GLY 134 H -0.09 0.09 -0.44 -0.55 8.43 7.45 1n5wA1 GLY 134 HA2 -0.04 0.13 0.60 -0.51 4.01 4.19 1n5wA1 GLY 134 HA3 -0.05 -0.04 0.20 -0.51 4.01 3.62 1n5wA1 ASN 135 H 0.00 0.60 -0.31 -0.55 8.53 8.27 1n5wA1 ASN 135 HA 0.05 0.27 0.89 -0.75 4.76 5.21 1n5wA1 ASN 135 HB2 0.07 0.11 0.13 -0.04 2.88 3.15 1n5wA1 ASN 135 HB3 0.09 -0.08 -0.09 -0.04 2.79 2.67 1n5wA1 ASN 135 HD21 0.00 -0.01 -0.14 -0.04 7.03 6.84 1n5wA1 ASN 135 HD22 0.00 -0.03 -0.22 -0.04 7.74 7.45 1n5wA1 LEU 136 H 0.09 0.49 0.24 -0.55 8.37 8.65 1n5wA1 LEU 136 HA 0.26 0.15 0.68 -0.75 4.35 4.69 1n5wA1 LEU 136 HB2 0.09 -0.10 0.11 -0.04 1.64 1.70 1n5wA1 LEU 136 HB3 0.11 -0.02 -0.05 -0.04 1.64 1.63 1n5wA1 LEU 136 HG 0.09 0.15 -0.16 -0.04 1.64 1.67 1n5wA1 LEU 136 HD13 0.07 -0.04 -0.12 -0.04 0.93 0.80 1n5wA1 LEU 136 HD23 0.10 0.04 -0.10 -0.04 0.89 0.88 1n5wA1 CYS 137 H 0.13 0.32 0.21 -0.55 8.50 8.61 1n5wA1 CYS 137 HA -0.01 0.07 0.74 -0.75 4.58 4.63 1n5wA1 CYS 137 HB2 -0.05 0.18 -0.04 -0.04 2.97 3.02 1n5wA1 CYS 137 HB3 -0.59 0.03 0.09 -0.04 2.97 2.46 1n5wA1 ARG 138 H -0.03 0.09 0.15 -0.55 8.46 8.12 1n5wA1 ARG 138 HA -0.05 0.26 0.77 -0.75 4.34 4.57 1n5wA1 ARG 138 HB2 -0.02 -0.07 0.11 -0.04 1.90 1.87 1n5wA1 ARG 138 HB3 -0.03 0.08 0.02 -0.04 1.80 1.83 1n5wA1 ARG 138 HG2 0.00 -0.04 -0.10 -0.04 1.67 1.50 1n5wA1 ARG 138 HG3 -0.01 0.04 0.01 -0.04 1.67 1.66 1n5wA1 ARG 138 HD2 -0.01 0.03 0.08 -0.04 3.22 3.27 1n5wA1 ARG 138 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.20 1n5wA1 CYS 139 H -0.08 -0.08 0.07 -0.55 8.50 7.86 1n5wA1 CYS 139 HA -0.05 0.32 0.65 -0.75 4.58 4.75 1n5wA1 CYS 139 HB2 -0.06 -0.10 0.07 -0.04 2.97 2.84 1n5wA1 CYS 139 HB3 -0.05 0.15 -0.02 -0.04 2.97 3.01 1n5wA1 THR 140 H -0.19 -0.03 -0.05 -0.55 8.28 7.45 1n5wA1 THR 140 HA -0.13 0.32 0.41 -0.75 4.39 4.23 1n5wA1 THR 140 HB -0.16 0.06 -0.04 -0.04 4.32 4.14 1n5wA1 THR 140 HG23 -0.14 0.05 -0.26 -0.04 1.22 0.83 1n5wA1 GLY 141 H -0.26 0.09 -0.19 -0.55 8.43 7.53 1n5wA1 GLY 141 HA2 -0.09 0.10 0.27 -0.51 4.01 3.78 1n5wA1 GLY 141 HA3 -0.04 0.16 0.43 -0.51 4.01 4.06 1n5wA1 TYR 142 H -0.32 -0.06 -0.46 -0.55 8.29 6.90 1n5wA1 TYR 142 HA -0.02 -0.04 0.27 -0.75 4.56 4.02 1n5wA1 TYR 142 HB2 -0.00 0.21 -0.11 -0.04 3.06 3.11 1n5wA1 TYR 142 HB3 -0.00 0.02 -0.00 -0.04 2.98 2.96 1n5wA1 TYR 142 HD2 0.01 0.05 -0.14 -0.04 7.15 7.03 1n5wA1 TYR 142 HE2 0.02 0.14 0.03 -0.04 6.85 7.00 1n5wA1 GLN 143 H 0.05 0.47 -0.52 -0.55 8.47 7.93 1n5wA1 GLN 143 HA 0.04 0.05 0.42 -0.75 4.36 4.10 1n5wA1 GLN 143 HB2 0.03 0.10 0.14 -0.04 2.15 2.38 1n5wA1 GLN 143 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1n5wA1 GLN 143 HG2 0.00 0.03 -0.09 -0.04 2.40 2.30 1n5wA1 GLN 143 HG3 0.01 -0.04 0.06 -0.04 2.39 2.37 1n5wA1 GLN 143 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1n5wA1 GLN 143 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 1n5wA1 ASN 144 H -0.05 0.17 -0.19 -0.55 8.53 7.91 1n5wA1 ASN 144 HA -0.06 0.12 0.48 -0.75 4.76 4.55 1n5wA1 ASN 144 HB2 -0.14 -0.07 -0.02 -0.04 2.88 2.61 1n5wA1 ASN 144 HB3 -0.11 0.18 -0.32 -0.04 2.79 2.50 1n5wA1 ASN 144 HD21 0.08 -0.09 0.05 -0.04 7.03 7.04 1n5wA1 ASN 144 HD22 -0.08 0.28 0.17 -0.04 7.74 8.06 1n5wA1 ILE 145 H -0.07 0.05 -0.44 -0.55 8.25 7.24 1n5wA1 ILE 145 HA -0.43 0.07 0.56 -0.75 4.18 3.63 1n5wA1 ILE 145 HB 0.06 0.12 0.10 -0.04 1.89 2.13 1n5wA1 ILE 145 HG12 -0.05 0.19 0.07 -0.04 1.49 1.66 1n5wA1 ILE 145 HG13 -0.08 -0.15 -0.02 -0.04 1.21 0.92 1n5wA1 ILE 145 HG23 0.08 0.01 -0.12 -0.04 0.93 0.86 1n5wA1 ILE 145 HD13 0.08 -0.03 -0.02 -0.04 0.88 0.87 1n5wA1 VAL 146 H -0.01 0.52 -0.12 -0.55 8.24 8.08 1n5wA1 VAL 146 HA 0.01 0.03 0.35 -0.75 4.13 3.76 1n5wA1 VAL 146 HB 0.01 0.18 0.15 -0.04 2.12 2.42 1n5wA1 VAL 146 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1n5wA1 VAL 146 HG23 0.04 0.04 -0.02 -0.04 0.95 0.96 1n5wA1 LYS 147 H -0.04 0.39 -0.19 -0.55 8.42 8.02 1n5wA1 LYS 147 HA 0.00 0.02 0.40 -0.75 4.32 3.99 1n5wA1 LYS 147 HB2 -0.06 0.14 0.13 -0.04 1.87 2.04 1n5wA1 LYS 147 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.70 1n5wA1 LYS 147 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 1n5wA1 LYS 147 HG3 -0.02 0.15 0.06 -0.04 1.46 1.61 1n5wA1 LYS 147 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1n5wA1 LYS 147 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1n5wA1 LYS 147 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1n5wA1 LYS 147 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 1n5wA1 ALA 148 H -0.20 0.51 -0.31 -0.55 8.40 7.86 1n5wA1 ALA 148 HA -0.13 0.06 0.31 -0.75 4.34 3.83 1n5wA1 ALA 148 HB3 -0.66 0.01 -0.14 -0.04 1.41 0.58 1n5wA1 ILE 149 H -0.08 0.54 -0.22 -0.55 8.25 7.94 1n5wA1 ILE 149 HA 0.13 -0.01 0.56 -0.75 4.18 4.10 1n5wA1 ILE 149 HB 0.04 0.10 0.12 -0.04 1.89 2.12 1n5wA1 ILE 149 HG12 0.21 -0.06 -0.02 -0.04 1.49 1.58 1n5wA1 ILE 149 HG13 0.04 0.05 -0.01 -0.04 1.21 1.25 1n5wA1 ILE 149 HG23 0.09 0.00 -0.10 -0.04 0.93 0.88 1n5wA1 ILE 149 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.83 1n5wA1 GLN 150 H 0.04 0.56 -0.14 -0.55 8.47 8.39 1n5wA1 GLN 150 HA 0.08 0.04 0.39 -0.75 4.36 4.12 1n5wA1 GLN 150 HB2 0.05 0.13 0.14 -0.04 2.15 2.42 1n5wA1 GLN 150 HB3 0.05 -0.04 -0.03 -0.04 2.02 1.96 1n5wA1 GLN 150 HG2 0.06 -0.02 -0.02 -0.04 2.40 2.37 1n5wA1 GLN 150 HG3 0.04 0.16 0.02 -0.04 2.39 2.57 1n5wA1 GLN 150 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.81 1n5wA1 GLN 150 HE22 -0.00 -0.05 -0.07 -0.04 7.69 7.52 1n5wA1 TYR 151 H 0.16 0.64 -0.13 -0.55 8.29 8.42 1n5wA1 TYR 151 HA 0.02 0.01 0.48 -0.75 4.56 4.31 1n5wA1 TYR 151 HB2 0.00 0.04 0.10 -0.04 3.06 3.16 1n5wA1 TYR 151 HB3 0.01 0.12 0.19 -0.04 2.98 3.26 1n5wA1 TYR 151 HD2 0.03 0.04 -0.16 -0.04 7.15 7.02 1n5wA1 TYR 151 HE2 0.03 -0.01 -0.09 -0.04 6.85 6.73 1n5wA1 ALA 152 H 0.22 0.48 -0.29 -0.55 8.40 8.26 1n5wA1 ALA 152 HA 0.18 -0.01 0.19 -0.75 4.34 3.93 1n5wA1 ALA 152 HB3 0.18 0.00 -0.03 -0.04 1.41 1.52 1n5wA1 ALA 153 H 0.08 0.55 -0.14 -0.55 8.40 8.35 1n5wA1 ALA 153 HA 0.04 0.02 0.35 -0.75 4.34 3.99 1n5wA1 ALA 153 HB3 0.06 0.06 0.17 -0.04 1.41 1.65 1n5wA1 ALA 154 H 0.01 0.55 -0.12 -0.55 8.40 8.29 1n5wA1 ALA 154 HA -0.00 0.25 0.49 -0.75 4.34 4.32 1n5wA1 ALA 154 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.33 1n5wA1 LYS 155 H -0.11 0.47 -0.24 -0.55 8.42 7.98 1n5wA1 LYS 155 HA -0.10 0.02 0.42 -0.75 4.32 3.90 1n5wA1 LYS 155 HB2 -0.06 0.10 0.19 -0.04 1.87 2.05 1n5wA1 LYS 155 HB3 -0.03 -0.07 0.02 -0.04 1.79 1.66 1n5wA1 LYS 155 HG2 -0.60 0.06 -0.01 -0.04 1.46 0.88 1n5wA1 LYS 155 HG3 -0.23 -0.08 -0.02 -0.04 1.46 1.09 1n5wA1 LYS 155 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.56 1n5wA1 LYS 155 HD3 -0.12 0.04 0.03 -0.04 1.68 1.60 1n5wA1 LYS 155 HE2 -0.24 0.01 -0.06 -0.04 2.99 2.66 1n5wA1 LYS 155 HE3 -0.25 -0.03 -0.04 -0.04 2.99 2.63 1n5wA1 ILE 156 H -0.00 0.53 -0.03 -0.55 8.25 8.20 1n5wA1 ILE 156 HA 0.01 -0.03 0.38 -0.75 4.18 3.78 1n5wA1 ILE 156 HB 0.02 0.14 0.21 -0.04 1.89 2.22 1n5wA1 ILE 156 HG12 0.04 -0.07 0.05 -0.04 1.49 1.47 1n5wA1 ILE 156 HG13 0.04 -0.03 0.08 -0.04 1.21 1.26 1n5wA1 ILE 156 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1n5wA1 ILE 156 HD13 0.05 -0.03 -0.06 -0.04 0.88 0.80 1n5wA1 ASN 157 H -0.01 0.56 -0.09 -0.55 8.53 8.44 1n5wA1 ASN 157 HA -0.01 0.05 0.41 -0.75 4.76 4.45 1n5wA1 ASN 157 HB2 -0.00 0.10 0.12 -0.04 2.88 3.06 1n5wA1 ASN 157 HB3 -0.01 -0.09 0.05 -0.04 2.79 2.70 1n5wA1 ASN 157 HD21 -0.01 0.38 -0.05 -0.04 7.03 7.31 1n5wA1 ASN 157 HD22 -0.00 -0.08 -0.09 -0.04 7.74 7.52 1n5wA1 GLY 158 H -0.02 0.37 -0.30 -0.55 8.43 7.93 1n5wA1 GLY 158 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 1n5wA1 GLY 158 HA3 -0.01 0.03 0.49 -0.51 4.01 4.01 1n5wA1 VAL 159 H -0.01 0.27 -0.16 -0.55 8.24 7.79 1n5wA1 VAL 159 HA -0.00 0.04 0.45 -0.75 4.13 3.87 1n5wA1 VAL 159 HB 0.00 0.09 -0.23 -0.04 2.12 1.94 1n5wA1 VAL 159 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.74 1n5wA1 VAL 159 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 1n5wA1 PRO 160 HA 0.04 0.08 0.68 -0.51 4.44 4.73 1n5wA1 PRO 160 HB2 0.02 0.07 -0.07 -0.04 2.28 2.26 1n5wA1 PRO 160 HB3 0.00 -0.01 0.05 -0.04 2.02 2.03 1n5wA1 PRO 160 HG2 0.02 0.04 0.02 -0.04 2.03 2.07 1n5wA1 PRO 160 HG3 0.00 0.00 0.02 -0.04 2.03 2.01 1n5wA1 PRO 160 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 1n5wA1 PRO 160 HD3 -0.00 0.12 0.04 -0.04 3.65 3.77 1n5wA1 PHE 161 H 0.13 0.10 0.09 -0.55 8.34 8.11 1n5wA1 PHE 161 HA -0.00 0.18 0.69 -0.75 4.62 4.73 1n5wA1 PHE 161 HB2 -0.00 0.10 -0.05 -0.04 3.15 3.16 1n5wA1 PHE 161 HB3 0.00 -0.03 0.12 -0.04 3.06 3.11 1n5wA1 PHE 161 HD2 0.00 0.09 -0.10 -0.04 7.28 7.23 1n5wA1 PHE 161 HE2 0.00 -0.07 -0.20 -0.04 7.38 7.07 1n5wA1 PHE 161 HZ -0.00 -0.07 -0.05 -0.04 7.32 7.15 1n5wA1 GLU 162 H -0.18 0.11 0.13 -0.55 8.60 8.12 1n5wA1 GLU 162 HA -0.30 0.18 0.72 -0.75 4.29 4.14 1n5wA1 GLU 162 HB2 -0.24 0.02 0.13 -0.04 2.09 1.97 1n5wA1 GLU 162 HB3 -0.22 -0.03 0.17 -0.04 1.99 1.86 1n5wA1 GLU 162 HG2 -0.68 0.09 -0.03 -0.04 2.34 1.67 1n5wA1 GLU 162 HG3 -1.62 0.03 -0.06 -0.04 2.34 0.65 1n5wA1 GLU 163 H -0.11 0.08 0.04 -0.55 8.60 8.07 1n5wA1 GLU 163 HA -0.03 0.21 0.30 -0.75 4.29 4.01 1n5wA1 GLU 163 HB2 -0.04 -0.03 0.09 -0.04 2.09 2.06 1n5wA1 GLU 163 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 1n5wA1 GLU 163 HG2 -0.03 0.08 -0.06 -0.04 2.34 2.29 1n5wA1 GLU 163 HG3 -0.06 -0.02 0.01 -0.04 2.34 2.22