============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 4 0.840 -29.202 45.408 -1.042 -99.200 -91.000 TYR 22 0.840 -30.635 33.215 -20.124 -99.200 -91.000 TYR 31 0.840 -21.393 28.053 -9.745 -99.200 -91.000 TRP 40 1.040 -28.495 17.961 5.093 -99.200 -91.000 TRP6 40 1.020 -30.594 18.609 5.991 -99.200 -91.000 TYR 43 0.840 -30.610 21.236 10.064 -99.200 -91.000 HIS 51 0.900 -24.751 9.516 23.553 -99.200 -91.000 PHE 67 1.000 -17.419 27.893 0.622 -99.200 -91.000 HIS 71 0.900 -11.598 28.045 -8.080 -99.200 -91.000 HIS 82 0.900 -10.229 33.542 -13.076 -99.200 -91.000 PHE 84 1.000 -10.764 22.829 -14.288 -99.200 -91.000 PHE 86 1.000 -11.374 18.201 -5.117 -99.200 -91.000 TRP 94 1.040 -9.827 12.876 5.641 -99.200 -91.000 TRP6 94 1.020 -11.861 14.077 5.399 -99.200 -91.000 TYR 102 0.840 -16.599 6.869 10.100 -99.200 -91.000 PHE 112 1.000 -30.504 -1.524 -1.703 -99.200 -91.000 HIS 125 0.900 -28.837 6.893 5.642 -99.200 -91.000 PHE 154 1.000 -14.488 15.350 -1.888 -99.200 -91.000 TYR 161 0.840 -17.923 11.016 5.459 -99.200 -91.000 PHE 162 1.000 -22.061 13.673 3.411 -99.200 -91.000 PHE 163 1.000 -25.133 2.918 3.455 -99.200 -91.000 TYR 168 0.840 -18.272 6.131 13.845 -99.200 -91.000 TYR 171 0.840 -20.242 1.608 16.858 -99.200 -91.000 TYR 180 0.840 -36.966 -2.882 0.240 -99.200 -91.000 PHE 187 1.000 -25.537 -2.419 1.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ci1A1 LYS 2 H -0.10 0.19 0.04 -0.55 8.42 8.00 3ci1A1 LYS 2 HA -0.16 0.15 0.98 -0.75 4.32 4.54 3ci1A1 LYS 2 HB2 -0.28 0.01 0.14 -0.04 1.87 1.70 3ci1A1 LYS 2 HB3 -0.76 0.06 0.04 -0.04 1.79 1.08 3ci1A1 LYS 2 HG2 -0.34 -0.01 0.05 -0.04 1.46 1.12 3ci1A1 LYS 2 HG3 -0.17 0.04 -0.12 -0.04 1.46 1.16 3ci1A1 LYS 2 HD2 -0.31 0.02 0.03 -0.04 1.69 1.39 3ci1A1 LYS 2 HD3 -0.84 -0.02 0.03 -0.04 1.68 0.80 3ci1A1 LYS 2 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 3ci1A1 LYS 2 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3ci1A1 ILE 3 H -0.02 0.20 0.06 -0.55 8.25 7.94 3ci1A1 ILE 3 HA -0.01 0.13 0.45 -0.75 4.18 4.00 3ci1A1 ILE 3 HB 0.06 -0.00 0.07 -0.04 1.89 1.98 3ci1A1 ILE 3 HG12 0.11 0.02 0.08 -0.04 1.49 1.66 3ci1A1 ILE 3 HG13 0.18 -0.02 -0.13 -0.04 1.21 1.20 3ci1A1 ILE 3 HG23 0.03 0.02 -0.04 -0.04 0.93 0.90 3ci1A1 ILE 3 HD13 0.08 0.01 -0.02 -0.04 0.88 0.91 3ci1A1 TYR 4 H -0.13 0.07 -0.25 -0.55 8.29 7.43 3ci1A1 TYR 4 HA 0.02 0.06 0.87 -0.75 4.56 4.75 3ci1A1 TYR 4 HB2 0.01 -0.04 0.03 -0.04 3.06 3.02 3ci1A1 TYR 4 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 3ci1A1 TYR 4 HD2 0.01 -0.03 -0.04 -0.04 7.15 7.06 3ci1A1 TYR 4 HE2 0.01 0.03 0.01 -0.04 6.85 6.86 3ci1A1 THR 5 H 0.07 0.12 0.18 -0.55 8.28 8.09 3ci1A1 THR 5 HA -0.03 0.29 0.86 -0.75 4.39 4.76 3ci1A1 THR 5 HB -0.00 0.06 0.12 -0.04 4.32 4.46 3ci1A1 THR 5 HG23 -0.00 0.07 -0.03 -0.04 1.22 1.21 3ci1A1 LYS 6 H 0.09 0.03 0.09 -0.55 8.42 8.08 3ci1A1 LYS 6 HA 0.07 0.01 0.32 -0.75 4.32 3.97 3ci1A1 LYS 6 HB2 0.06 0.24 0.18 -0.04 1.87 2.31 3ci1A1 LYS 6 HB3 0.05 -0.02 0.16 -0.04 1.79 1.94 3ci1A1 LYS 6 HG2 0.13 -0.03 -0.08 -0.04 1.46 1.44 3ci1A1 LYS 6 HG3 0.18 0.01 -0.56 -0.04 1.46 1.04 3ci1A1 LYS 6 HD2 0.07 0.05 -0.06 -0.04 1.69 1.71 3ci1A1 LYS 6 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.66 3ci1A1 LYS 6 HE2 0.20 -0.03 -0.07 -0.04 2.99 3.05 3ci1A1 LYS 6 HE3 0.20 0.05 -0.10 -0.04 2.99 3.11 3ci1A1 ASN 7 H 0.03 0.07 -0.54 -0.55 8.53 7.54 3ci1A1 ASN 7 HA 0.01 0.15 0.52 -0.75 4.76 4.69 3ci1A1 ASN 7 HB2 0.02 -0.05 0.04 -0.04 2.88 2.85 3ci1A1 ASN 7 HB3 0.01 0.05 0.03 -0.04 2.79 2.83 3ci1A1 ASN 7 HD21 0.00 0.05 0.01 -0.04 7.03 7.06 3ci1A1 ASN 7 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 3ci1A1 GLY 8 H 0.03 -0.02 -0.21 -0.55 8.43 7.69 3ci1A1 GLY 8 HA2 0.01 0.50 0.77 -0.51 4.01 4.79 3ci1A1 GLY 8 HA3 0.02 0.02 0.32 -0.51 4.01 3.86 3ci1A1 ASP 9 H 0.02 0.46 -0.42 -0.55 8.40 7.91 3ci1A1 ASP 9 HA 0.02 0.04 0.26 -0.75 4.63 4.20 3ci1A1 ASP 9 HB2 0.02 0.18 0.14 -0.04 2.71 3.01 3ci1A1 ASP 9 HB3 0.02 0.00 0.06 -0.04 2.70 2.74 3ci1A1 LYS 10 H 0.01 0.13 -0.40 -0.55 8.42 7.62 3ci1A1 LYS 10 HA 0.03 0.21 0.79 -0.75 4.32 4.59 3ci1A1 LYS 10 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 3ci1A1 LYS 10 HB3 0.02 -0.00 0.12 -0.04 1.79 1.89 3ci1A1 GLY 11 H 0.03 0.52 -0.23 -0.55 8.43 8.20 3ci1A1 GLY 11 HA2 0.05 0.04 0.32 -0.51 4.01 3.91 3ci1A1 GLY 11 HA3 0.10 0.11 0.61 -0.51 4.01 4.33 3ci1A1 GLN 12 H -0.02 0.07 -0.13 -0.55 8.47 7.85 3ci1A1 GLN 12 HA -0.08 0.25 0.99 -0.75 4.36 4.76 3ci1A1 GLN 12 HB2 -0.09 -0.01 -0.02 -0.04 2.15 1.98 3ci1A1 GLN 12 HB3 -0.12 0.01 -0.09 -0.04 2.02 1.78 3ci1A1 GLN 12 HG2 -0.54 -0.03 -0.26 -0.04 2.40 1.52 3ci1A1 GLN 12 HG3 -0.34 0.00 -0.25 -0.04 2.39 1.76 3ci1A1 GLN 12 HE21 -0.19 0.01 -0.08 -0.04 6.97 6.67 3ci1A1 GLN 12 HE22 -0.47 -0.04 -0.15 -0.04 7.69 6.99 3ci1A1 THR 13 H -0.03 0.56 0.30 -0.55 8.28 8.56 3ci1A1 THR 13 HA 0.01 0.06 0.66 -0.75 4.39 4.36 3ci1A1 THR 13 HB 0.02 -0.00 -0.33 -0.04 4.32 3.96 3ci1A1 THR 13 HG23 0.03 0.03 -0.21 -0.04 1.22 1.04 3ci1A1 ARG 14 H 0.02 0.09 0.15 -0.55 8.46 8.17 3ci1A1 ARG 14 HA 0.01 0.21 0.88 -0.75 4.34 4.69 3ci1A1 ARG 14 HB2 0.01 -0.12 0.14 -0.04 1.90 1.89 3ci1A1 ARG 14 HB3 0.00 0.28 0.01 -0.04 1.80 2.05 3ci1A1 ARG 14 HG2 0.00 -0.13 -0.07 -0.04 1.67 1.43 3ci1A1 ARG 14 HG3 0.00 -0.05 -0.00 -0.04 1.67 1.58 3ci1A1 ARG 14 HD2 -0.00 0.13 -0.28 -0.04 3.22 3.03 3ci1A1 ARG 14 HD3 -0.00 -0.07 -0.09 -0.04 3.22 3.01 3ci1A1 ILE 15 H 0.02 0.47 0.14 -0.55 8.25 8.33 3ci1A1 ILE 15 HA 0.05 0.10 0.76 -0.75 4.18 4.34 3ci1A1 ILE 15 HB 0.02 0.18 0.27 -0.04 1.89 2.31 3ci1A1 ILE 15 HG12 0.02 0.06 -0.04 -0.04 1.49 1.49 3ci1A1 ILE 15 HG13 -0.01 0.27 -0.12 -0.04 1.21 1.31 3ci1A1 ILE 15 HG23 0.17 -0.04 -0.13 -0.04 0.93 0.89 3ci1A1 ILE 15 HD13 0.04 -0.04 -0.03 -0.04 0.88 0.81 3ci1A1 ILE 16 H -0.15 0.39 0.20 -0.55 8.25 8.13 3ci1A1 ILE 16 HA -0.23 0.06 0.69 -0.75 4.18 3.95 3ci1A1 ILE 16 HB -0.29 0.12 -0.06 -0.04 1.89 1.62 3ci1A1 ILE 16 HG12 -0.25 -0.02 0.01 -0.04 1.49 1.19 3ci1A1 ILE 16 HG13 -0.27 -0.03 -0.02 -0.04 1.21 0.85 3ci1A1 ILE 16 HG23 -0.72 -0.03 -0.09 -0.04 0.93 0.04 3ci1A1 ILE 16 HD13 -0.49 0.03 -0.01 -0.04 0.88 0.37 3ci1A1 GLY 17 H -0.28 0.09 0.14 -0.55 8.43 7.83 3ci1A1 GLY 17 HA2 0.13 -0.02 0.33 -0.51 4.01 3.94 3ci1A1 GLY 17 HA3 0.02 0.09 0.82 -0.51 4.01 4.43 3ci1A1 LYS 18 H 0.03 0.07 0.15 -0.55 8.42 8.11 3ci1A1 LYS 18 HA 0.01 0.21 0.51 -0.75 4.32 4.30 3ci1A1 LYS 18 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 3ci1A1 LYS 18 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 3ci1A1 LYS 18 HG2 0.03 0.01 -0.09 -0.04 1.46 1.37 3ci1A1 LYS 18 HG3 0.03 -0.04 0.05 -0.04 1.46 1.46 3ci1A1 GLN 19 H 0.01 0.05 -0.17 -0.55 8.47 7.81 3ci1A1 GLN 19 HA 0.00 0.04 0.31 -0.75 4.36 3.96 3ci1A1 GLN 19 HB2 0.01 0.02 0.02 -0.04 2.15 2.17 3ci1A1 GLN 19 HB3 0.01 0.09 -0.02 -0.04 2.02 2.06 3ci1A1 GLN 19 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 3ci1A1 GLN 19 HG3 0.01 -0.09 0.06 -0.04 2.39 2.34 3ci1A1 GLN 19 HE21 0.02 -0.01 0.01 -0.04 6.97 6.96 3ci1A1 GLN 19 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 3ci1A1 ILE 20 H -0.01 0.13 0.23 -0.55 8.25 8.05 3ci1A1 ILE 20 HA -0.01 0.32 1.04 -0.75 4.18 4.78 3ci1A1 ILE 20 HB -0.06 -0.04 -0.04 -0.04 1.89 1.72 3ci1A1 ILE 20 HG12 -0.04 -0.02 0.11 -0.04 1.49 1.50 3ci1A1 ILE 20 HG13 -0.08 -0.03 -0.09 -0.04 1.21 0.96 3ci1A1 ILE 20 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.72 3ci1A1 ILE 20 HD13 -0.06 -0.00 -0.06 -0.04 0.88 0.72 3ci1A1 LEU 21 H -0.02 0.70 0.32 -0.55 8.37 8.82 3ci1A1 LEU 21 HA -0.03 0.14 0.88 -0.75 4.35 4.58 3ci1A1 LEU 21 HB2 0.03 0.04 -0.03 -0.04 1.64 1.65 3ci1A1 LEU 21 HB3 0.05 -0.03 0.12 -0.04 1.64 1.74 3ci1A1 LEU 21 HG 0.03 -0.01 -0.41 -0.04 1.64 1.21 3ci1A1 LEU 21 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.87 3ci1A1 LEU 21 HD23 0.03 0.06 -0.01 -0.04 0.89 0.93 3ci1A1 TYR 22 H 0.11 0.10 0.18 -0.55 8.29 8.13 3ci1A1 TYR 22 HA 0.00 0.27 0.77 -0.75 4.56 4.85 3ci1A1 TYR 22 HB2 -0.00 -0.05 0.15 -0.04 3.06 3.11 3ci1A1 TYR 22 HB3 -0.01 -0.10 0.07 -0.04 2.98 2.90 3ci1A1 TYR 22 HD2 -0.00 0.03 0.07 -0.04 7.15 7.21 3ci1A1 TYR 22 HE2 0.00 0.04 0.00 -0.04 6.85 6.86 3ci1A1 LYS 23 H 0.14 0.61 0.33 -0.55 8.42 8.94 3ci1A1 LYS 23 HA 0.02 0.09 0.33 -0.75 4.32 4.00 3ci1A1 LYS 23 HB2 0.05 0.02 0.10 -0.04 1.87 1.99 3ci1A1 LYS 23 HB3 0.01 -0.00 0.01 -0.04 1.79 1.76 3ci1A1 LYS 23 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 3ci1A1 LYS 23 HG3 0.03 0.07 -0.24 -0.04 1.46 1.28 3ci1A1 LYS 23 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 3ci1A1 LYS 23 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.59 3ci1A1 LYS 23 HE2 0.02 -0.04 -0.10 -0.04 2.99 2.83 3ci1A1 LYS 23 HE3 0.02 0.06 -0.17 -0.04 2.99 2.86 3ci1A1 ASN 24 H 0.07 0.05 -0.27 -0.55 8.53 7.84 3ci1A1 ASN 24 HA -0.02 0.19 0.68 -0.75 4.76 4.86 3ci1A1 ASN 24 HB2 -0.03 0.03 0.08 -0.04 2.88 2.92 3ci1A1 ASN 24 HB3 -0.01 -0.00 0.01 -0.04 2.79 2.74 3ci1A1 ASN 24 HD21 -0.10 0.00 -0.08 -0.04 7.03 6.82 3ci1A1 ASN 24 HD22 -0.05 0.02 -0.04 -0.04 7.74 7.63 3ci1A1 ASP 25 H 0.06 0.35 -0.45 -0.55 8.40 7.82 3ci1A1 ASP 25 HA 0.03 0.10 0.44 -0.75 4.63 4.45 3ci1A1 ASP 25 HB2 0.09 0.01 0.16 -0.04 2.71 2.93 3ci1A1 ASP 25 HB3 0.03 -0.06 0.06 -0.04 2.70 2.68 3ci1A1 PRO 26 HA -0.02 0.10 0.38 -0.51 4.44 4.40 3ci1A1 PRO 26 HB2 0.01 0.03 -0.08 -0.04 2.28 2.20 3ci1A1 PRO 26 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 3ci1A1 PRO 26 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 3ci1A1 PRO 26 HG3 0.01 0.11 0.05 -0.04 2.03 2.17 3ci1A1 PRO 26 HD2 0.02 0.04 0.24 -0.04 3.68 3.95 3ci1A1 PRO 26 HD3 0.00 0.20 0.19 -0.04 3.65 4.00 3ci1A1 ARG 27 H 0.02 0.11 -0.29 -0.55 8.46 7.75 3ci1A1 ARG 27 HA 0.05 0.10 0.47 -0.75 4.34 4.22 3ci1A1 ARG 27 HB2 0.07 0.01 0.03 -0.04 1.90 1.97 3ci1A1 ARG 27 HB3 0.08 -0.04 -0.01 -0.04 1.80 1.79 3ci1A1 ARG 27 HG2 0.33 -0.07 -0.21 -0.04 1.67 1.68 3ci1A1 ARG 27 HG3 0.15 0.13 0.05 -0.04 1.67 1.95 3ci1A1 ARG 27 HD2 0.14 -0.06 -0.08 -0.04 3.22 3.17 3ci1A1 ARG 27 HD3 0.11 0.10 -0.14 -0.04 3.22 3.25 3ci1A1 VAL 28 H -0.06 0.13 -0.20 -0.55 8.24 7.56 3ci1A1 VAL 28 HA -0.88 0.04 0.37 -0.75 4.13 2.91 3ci1A1 VAL 28 HB -0.10 0.17 -0.01 -0.04 2.12 2.14 3ci1A1 VAL 28 HG13 -0.21 -0.02 -0.04 -0.04 0.97 0.67 3ci1A1 VAL 28 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.80 3ci1A1 ALA 29 H -0.11 0.55 -0.31 -0.55 8.40 7.99 3ci1A1 ALA 29 HA -0.12 0.04 0.38 -0.75 4.34 3.89 3ci1A1 ALA 29 HB3 -0.05 0.03 -0.00 -0.04 1.41 1.35 3ci1A1 ALA 30 H -0.08 0.39 -0.38 -0.55 8.40 7.79 3ci1A1 ALA 30 HA -0.01 -0.04 0.25 -0.75 4.34 3.79 3ci1A1 ALA 30 HB3 0.04 0.05 0.05 -0.04 1.41 1.50 3ci1A1 TYR 31 H -0.09 0.58 -0.05 -0.55 8.29 8.17 3ci1A1 TYR 31 HA -0.02 0.04 0.53 -0.75 4.56 4.36 3ci1A1 TYR 31 HB2 -0.02 -0.06 0.12 -0.04 3.06 3.06 3ci1A1 TYR 31 HB3 -0.01 -0.02 0.06 -0.04 2.98 2.97 3ci1A1 TYR 31 HD2 -0.00 -0.01 -0.19 -0.04 7.15 6.90 3ci1A1 TYR 31 HE2 0.00 -0.02 -0.12 -0.04 6.85 6.66 3ci1A1 GLY 32 H -0.31 0.53 -0.32 -0.55 8.43 7.78 3ci1A1 GLY 32 HA2 -0.04 0.00 0.52 -0.51 4.01 3.99 3ci1A1 GLY 32 HA3 -0.12 0.15 0.29 -0.51 4.01 3.82 3ci1A1 GLU 33 H -0.04 0.69 -0.12 -0.55 8.60 8.58 3ci1A1 GLU 33 HA -0.01 0.02 0.51 -0.75 4.29 4.06 3ci1A1 GLU 33 HB2 -0.00 0.10 0.15 -0.04 2.09 2.30 3ci1A1 GLU 33 HB3 -0.00 -0.09 0.03 -0.04 1.99 1.88 3ci1A1 GLU 33 HG2 -0.04 0.41 0.12 -0.04 2.34 2.80 3ci1A1 GLU 33 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.20 3ci1A1 VAL 34 H 0.02 0.48 -0.13 -0.55 8.24 8.07 3ci1A1 VAL 34 HA 0.04 -0.01 0.53 -0.75 4.13 3.94 3ci1A1 VAL 34 HB 0.05 0.13 0.18 -0.04 2.12 2.44 3ci1A1 VAL 34 HG13 -0.01 -0.03 -0.03 -0.04 0.97 0.87 3ci1A1 VAL 34 HG23 0.04 0.04 0.02 -0.04 0.95 1.00 3ci1A1 ASP 35 H 0.02 0.46 -0.32 -0.55 8.40 8.01 3ci1A1 ASP 35 HA -0.09 -0.01 0.41 -0.75 4.63 4.19 3ci1A1 ASP 35 HB2 0.02 0.09 0.14 -0.04 2.71 2.91 3ci1A1 ASP 35 HB3 0.01 0.16 0.18 -0.04 2.70 3.02 3ci1A1 GLU 36 H 0.01 0.56 -0.07 -0.55 8.60 8.56 3ci1A1 GLU 36 HA 0.05 0.01 0.55 -0.75 4.29 4.15 3ci1A1 GLU 36 HB2 0.01 0.05 0.13 -0.04 2.09 2.25 3ci1A1 GLU 36 HB3 0.01 0.10 0.15 -0.04 1.99 2.21 3ci1A1 GLU 36 HG2 0.04 -0.04 -0.16 -0.04 2.34 2.15 3ci1A1 GLU 36 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36 3ci1A1 LEU 37 H 0.05 0.67 -0.16 -0.55 8.37 8.38 3ci1A1 LEU 37 HA 0.13 -0.01 0.47 -0.75 4.35 4.19 3ci1A1 LEU 37 HB2 0.07 0.01 0.00 -0.04 1.64 1.69 3ci1A1 LEU 37 HB3 0.09 0.15 0.17 -0.04 1.64 2.00 3ci1A1 LEU 37 HG 0.20 -0.02 -0.27 -0.04 1.64 1.50 3ci1A1 LEU 37 HD13 0.10 -0.03 0.01 -0.04 0.93 0.97 3ci1A1 LEU 37 HD23 0.21 -0.01 -0.03 -0.04 0.89 1.02 3ci1A1 ASN 38 H 0.04 0.60 -0.17 -0.55 8.53 8.45 3ci1A1 ASN 38 HA 0.09 -0.04 0.33 -0.75 4.76 4.39 3ci1A1 ASN 38 HB2 -0.08 0.15 0.14 -0.04 2.88 3.04 3ci1A1 ASN 38 HB3 -0.08 0.10 0.14 -0.04 2.79 2.90 3ci1A1 ASN 38 HD21 -0.26 0.09 0.04 -0.04 7.03 6.86 3ci1A1 ASN 38 HD22 -0.71 -0.00 -0.06 -0.04 7.74 6.93 3ci1A1 SER 39 H 0.06 0.64 -0.09 -0.55 8.46 8.52 3ci1A1 SER 39 HA 0.06 -0.01 0.53 -0.75 4.49 4.32 3ci1A1 SER 39 HB2 0.10 0.10 0.15 -0.04 3.95 4.26 3ci1A1 SER 39 HB3 0.08 -0.06 0.04 -0.04 3.93 3.95 3ci1A1 TRP 40 H 0.26 0.63 -0.13 -0.55 7.97 8.17 3ci1A1 TRP 40 HA 0.07 -0.01 0.49 -0.75 4.62 4.41 3ci1A1 TRP 40 HB2 -0.02 0.03 0.10 -0.04 3.23 3.30 3ci1A1 TRP 40 HB3 -0.03 0.09 0.14 -0.04 3.23 3.38 3ci1A1 TRP 40 HD1 -0.15 -0.02 -0.16 -0.04 7.22 6.85 3ci1A1 TRP 40 HE1 -0.03 0.49 0.13 -0.04 10.20 10.75 3ci1A1 TRP 40 HE3 -0.10 0.02 -0.00 -0.04 7.59 7.47 3ci1A1 TRP 40 HZ2 0.10 -0.03 0.03 -0.04 7.44 7.50 3ci1A1 TRP 40 HZ3 -0.33 0.01 -0.02 -0.04 7.13 6.74 3ci1A1 TRP 40 HH2 -0.04 0.01 -0.03 -0.04 7.19 7.09 3ci1A1 VAL 41 H 0.16 0.70 -0.09 -0.55 8.24 8.45 3ci1A1 VAL 41 HA 0.01 -0.02 0.45 -0.75 4.13 3.83 3ci1A1 VAL 41 HB 0.15 0.14 0.13 -0.04 2.12 2.50 3ci1A1 VAL 41 HG13 0.23 -0.02 -0.06 -0.04 0.97 1.07 3ci1A1 VAL 41 HG23 0.27 0.04 -0.02 -0.04 0.95 1.20 3ci1A1 GLY 42 H 0.04 0.54 -0.13 -0.55 8.43 8.33 3ci1A1 GLY 42 HA2 0.01 -0.02 0.42 -0.51 4.01 3.90 3ci1A1 GLY 42 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 3ci1A1 TYR 43 H -0.08 0.61 -0.09 -0.55 8.29 8.19 3ci1A1 TYR 43 HA -0.24 0.01 0.46 -0.75 4.56 4.03 3ci1A1 TYR 43 HB2 -0.33 0.00 0.11 -0.04 3.06 2.80 3ci1A1 TYR 43 HB3 -1.03 0.10 0.19 -0.04 2.98 2.19 3ci1A1 TYR 43 HD2 -0.98 0.01 -0.07 -0.04 7.15 6.08 3ci1A1 TYR 43 HE2 -0.12 -0.02 -0.05 -0.04 6.85 6.63 3ci1A1 THR 44 H -0.50 0.74 -0.11 -0.55 8.28 7.87 3ci1A1 THR 44 HA -0.36 -0.04 0.34 -0.75 4.39 3.58 3ci1A1 THR 44 HB -0.13 0.12 0.17 -0.04 4.32 4.45 3ci1A1 THR 44 HG23 0.02 -0.04 -0.15 -0.04 1.22 1.01 3ci1A1 LYS 45 H -0.12 0.69 -0.14 -0.55 8.42 8.29 3ci1A1 LYS 45 HA -0.03 -0.05 0.32 -0.75 4.32 3.81 3ci1A1 LYS 45 HB2 0.03 -0.01 0.07 -0.04 1.87 1.92 3ci1A1 LYS 45 HB3 -0.03 0.14 0.12 -0.04 1.79 1.98 3ci1A1 LYS 45 HG2 -0.00 0.01 -0.07 -0.04 1.46 1.35 3ci1A1 LYS 45 HG3 0.03 -0.08 0.11 -0.04 1.46 1.48 3ci1A1 LYS 45 HD2 0.07 -0.07 -0.04 -0.04 1.69 1.61 3ci1A1 LYS 45 HD3 0.04 0.02 -0.04 -0.04 1.68 1.66 3ci1A1 LYS 45 HE2 0.06 0.02 -0.05 -0.04 2.99 2.97 3ci1A1 LYS 45 HE3 0.05 -0.05 -0.02 -0.04 2.99 2.93 3ci1A1 SER 46 H -0.23 0.44 -0.42 -0.55 8.46 7.71 3ci1A1 SER 46 HA -0.10 0.01 0.43 -0.75 4.49 4.06 3ci1A1 SER 46 HB2 -0.13 -0.09 0.12 -0.04 3.95 3.81 3ci1A1 SER 46 HB3 -0.16 0.07 0.11 -0.04 3.93 3.91 3ci1A1 LEU 47 H -0.24 0.46 -0.51 -0.55 8.37 7.54 3ci1A1 LEU 47 HA -0.16 0.12 0.73 -0.75 4.35 4.28 3ci1A1 LEU 47 HB2 -0.17 0.16 0.03 -0.04 1.64 1.62 3ci1A1 LEU 47 HB3 -0.12 -0.20 0.05 -0.04 1.64 1.33 3ci1A1 LEU 47 HG -0.61 0.30 -0.01 -0.04 1.64 1.27 3ci1A1 LEU 47 HD13 -0.16 -0.05 -0.10 -0.04 0.93 0.58 3ci1A1 LEU 47 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.47 3ci1A1 ILE 48 H -0.08 0.38 -0.23 -0.55 8.25 7.77 3ci1A1 ILE 48 HA -0.03 -0.10 0.37 -0.75 4.18 3.67 3ci1A1 ILE 48 HB -0.02 0.14 0.10 -0.04 1.89 2.06 3ci1A1 ILE 48 HG12 -0.02 0.08 0.09 -0.04 1.49 1.60 3ci1A1 ILE 48 HG13 0.01 -0.05 0.06 -0.04 1.21 1.20 3ci1A1 ILE 48 HG23 0.00 -0.05 -0.25 -0.04 0.93 0.59 3ci1A1 ILE 48 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 3ci1A1 ASN 49 H -0.00 -0.01 0.16 -0.55 8.53 8.12 3ci1A1 ASN 49 HA -0.00 0.29 0.74 -0.75 4.76 5.03 3ci1A1 ASN 49 HB2 0.03 -0.09 0.22 -0.04 2.88 3.01 3ci1A1 ASN 49 HB3 -0.01 0.21 -0.02 -0.04 2.79 2.93 3ci1A1 ASN 49 HD21 -0.06 -0.00 0.03 -0.04 7.03 6.96 3ci1A1 ASN 49 HD22 -0.02 0.09 0.04 -0.04 7.74 7.80 3ci1A1 SER 50 H 0.03 0.22 0.17 -0.55 8.46 8.34 3ci1A1 SER 50 HA -0.01 0.10 0.43 -0.75 4.49 4.26 3ci1A1 SER 50 HB2 -0.07 0.06 0.12 -0.04 3.95 4.02 3ci1A1 SER 50 HB3 -0.02 0.03 0.14 -0.04 3.93 4.05 3ci1A1 HIS 51 H 0.18 0.04 -0.20 -0.55 8.41 7.89 3ci1A1 HIS 51 HA -0.05 0.18 0.61 -0.75 4.63 4.62 3ci1A1 HIS 51 HB2 -0.06 -0.12 0.00 -0.04 3.26 3.04 3ci1A1 HIS 51 HB3 -0.09 0.21 -0.09 -0.04 3.20 3.19 3ci1A1 HIS 51 HD2 -0.08 0.26 0.16 -0.04 6.97 7.27 3ci1A1 HIS 51 HE1 -0.03 -0.02 0.03 -0.04 7.75 7.68 3ci1A1 THR 52 H 0.03 0.20 -0.28 -0.55 8.28 7.68 3ci1A1 THR 52 HA -0.05 0.28 0.79 -0.75 4.39 4.66 3ci1A1 THR 52 HB -0.04 0.01 0.14 -0.04 4.32 4.39 3ci1A1 THR 52 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.00 3ci1A1 GLN 53 H 0.00 0.27 -0.22 -0.55 8.47 7.99 3ci1A1 GLN 53 HA 0.02 0.04 0.34 -0.75 4.36 4.01 3ci1A1 GLN 53 HB2 0.00 0.08 0.09 -0.04 2.15 2.29 3ci1A1 GLN 53 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 3ci1A1 GLN 53 HG2 0.01 0.03 -0.02 -0.04 2.40 2.39 3ci1A1 GLN 53 HG3 0.03 -0.05 -0.13 -0.04 2.39 2.21 3ci1A1 GLN 53 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 3ci1A1 GLN 53 HE22 0.03 -0.05 0.04 -0.04 7.69 7.67 3ci1A1 VAL 54 H 0.03 0.19 -0.33 -0.55 8.24 7.58 3ci1A1 VAL 54 HA 0.08 0.05 0.38 -0.75 4.13 3.89 3ci1A1 VAL 54 HB 0.16 0.00 0.06 -0.04 2.12 2.31 3ci1A1 VAL 54 HG13 0.08 0.01 0.02 -0.04 0.97 1.04 3ci1A1 VAL 54 HG23 0.09 0.02 -0.09 -0.04 0.95 0.93 3ci1A1 LEU 55 H 0.06 0.51 -0.35 -0.55 8.37 8.05 3ci1A1 LEU 55 HA 0.19 0.14 0.83 -0.75 4.35 4.75 3ci1A1 LEU 55 HB2 0.06 0.16 0.05 -0.04 1.64 1.86 3ci1A1 LEU 55 HB3 0.14 -0.05 0.05 -0.04 1.64 1.74 3ci1A1 LEU 55 HG 0.08 -0.03 -0.11 -0.04 1.64 1.54 3ci1A1 LEU 55 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 3ci1A1 LEU 55 HD23 0.19 0.00 -0.02 -0.04 0.89 1.03 3ci1A1 SER 56 H 0.08 0.59 -0.11 -0.55 8.46 8.47 3ci1A1 SER 56 HA 0.08 0.08 0.32 -0.75 4.49 4.21 3ci1A1 SER 56 HB2 0.04 0.02 0.14 -0.04 3.95 4.10 3ci1A1 SER 56 HB3 0.05 0.07 0.19 -0.04 3.93 4.20 3ci1A1 ASN 57 H 0.10 0.22 -0.07 -0.55 8.53 8.23 3ci1A1 ASN 57 HA 0.09 0.08 0.32 -0.75 4.76 4.49 3ci1A1 ASN 57 HB2 0.13 0.05 0.08 -0.04 2.88 3.09 3ci1A1 ASN 57 HB3 0.10 0.01 0.02 -0.04 2.79 2.88 3ci1A1 ASN 57 HD21 0.06 0.02 0.01 -0.04 7.03 7.08 3ci1A1 ASN 57 HD22 0.08 0.03 0.02 -0.04 7.74 7.83 3ci1A1 GLU 58 H 0.20 0.21 -0.24 -0.55 8.60 8.22 3ci1A1 GLU 58 HA 0.42 0.03 0.41 -0.75 4.29 4.40 3ci1A1 GLU 58 HB2 0.20 -0.01 0.05 -0.04 2.09 2.29 3ci1A1 GLU 58 HB3 0.29 0.02 0.07 -0.04 1.99 2.33 3ci1A1 GLU 58 HG2 0.23 0.12 0.02 -0.04 2.34 2.66 3ci1A1 GLU 58 HG3 0.25 -0.00 -0.14 -0.04 2.34 2.41 3ci1A1 LEU 59 H 0.19 0.42 -0.30 -0.55 8.37 8.13 3ci1A1 LEU 59 HA 0.25 0.02 0.49 -0.75 4.35 4.36 3ci1A1 LEU 59 HB2 0.14 0.16 0.17 -0.04 1.64 2.07 3ci1A1 LEU 59 HB3 0.17 -0.01 0.03 -0.04 1.64 1.78 3ci1A1 LEU 59 HG 0.22 0.22 0.07 -0.04 1.64 2.11 3ci1A1 LEU 59 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.88 3ci1A1 LEU 59 HD23 0.41 -0.03 -0.03 -0.04 0.89 1.20 3ci1A1 GLU 60 H 0.13 0.45 -0.12 -0.55 8.60 8.52 3ci1A1 GLU 60 HA 0.11 0.03 0.43 -0.75 4.29 4.10 3ci1A1 GLU 60 HB2 0.07 0.04 0.10 -0.04 2.09 2.27 3ci1A1 GLU 60 HB3 0.08 0.14 0.15 -0.04 1.99 2.32 3ci1A1 GLU 60 HG2 0.06 -0.04 -0.12 -0.04 2.34 2.20 3ci1A1 GLU 60 HG3 0.06 -0.02 0.04 -0.04 2.34 2.39 3ci1A1 GLU 61 H 0.14 0.48 -0.13 -0.55 8.60 8.55 3ci1A1 GLU 61 HA -0.00 0.01 0.46 -0.75 4.29 4.01 3ci1A1 GLU 61 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 3ci1A1 GLU 61 HB3 0.21 0.12 0.16 -0.04 1.99 2.43 3ci1A1 GLU 61 HG2 -1.02 0.00 -0.03 -0.04 2.34 1.25 3ci1A1 GLU 61 HG3 -0.45 -0.03 -0.24 -0.04 2.34 1.58 3ci1A1 ILE 62 H 0.23 0.58 -0.21 -0.55 8.25 8.30 3ci1A1 ILE 62 HA 0.26 -0.03 0.49 -0.75 4.18 4.15 3ci1A1 ILE 62 HB 0.24 0.19 0.19 -0.04 1.89 2.47 3ci1A1 ILE 62 HG12 0.14 -0.07 0.03 -0.04 1.49 1.55 3ci1A1 ILE 62 HG13 0.39 0.03 0.06 -0.04 1.21 1.65 3ci1A1 ILE 62 HG23 0.29 -0.02 -0.11 -0.04 0.93 1.05 3ci1A1 ILE 62 HD13 -0.38 -0.01 -0.06 -0.04 0.88 0.39 3ci1A1 GLN 63 H 0.17 0.49 -0.19 -0.55 8.47 8.39 3ci1A1 GLN 63 HA 0.15 -0.02 0.48 -0.75 4.36 4.22 3ci1A1 GLN 63 HB2 0.14 0.23 0.19 -0.04 2.15 2.67 3ci1A1 GLN 63 HB3 0.19 -0.05 0.04 -0.04 2.02 2.15 3ci1A1 GLN 63 HG2 0.14 -0.05 0.06 -0.04 2.40 2.51 3ci1A1 GLN 63 HG3 0.14 0.21 0.04 -0.04 2.39 2.75 3ci1A1 GLN 63 HE21 0.08 -0.05 0.03 -0.04 6.97 6.99 3ci1A1 GLN 63 HE22 0.09 0.20 0.05 -0.04 7.69 7.99 3ci1A1 GLN 64 H 0.11 0.42 -0.25 -0.55 8.47 8.21 3ci1A1 GLN 64 HA 0.17 0.03 0.42 -0.75 4.36 4.23 3ci1A1 GLN 64 HB2 -0.00 0.16 0.19 -0.04 2.15 2.46 3ci1A1 GLN 64 HB3 0.01 -0.06 0.04 -0.04 2.02 1.97 3ci1A1 GLN 64 HG2 0.06 0.20 0.09 -0.04 2.40 2.71 3ci1A1 GLN 64 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.33 3ci1A1 GLN 64 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 3ci1A1 GLN 64 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 3ci1A1 LEU 65 H 0.06 0.55 -0.06 -0.55 8.37 8.37 3ci1A1 LEU 65 HA -0.02 -0.02 0.49 -0.75 4.35 4.04 3ci1A1 LEU 65 HB2 0.11 0.14 0.16 -0.04 1.64 2.02 3ci1A1 LEU 65 HB3 -0.33 -0.09 0.04 -0.04 1.64 1.22 3ci1A1 LEU 65 HG -0.09 0.14 0.08 -0.04 1.64 1.73 3ci1A1 LEU 65 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 3ci1A1 LEU 65 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.73 3ci1A1 LEU 66 H 0.11 0.58 -0.20 -0.55 8.37 8.31 3ci1A1 LEU 66 HA 0.00 -0.03 0.53 -0.75 4.35 4.10 3ci1A1 LEU 66 HB2 0.03 0.13 0.12 -0.04 1.64 1.88 3ci1A1 LEU 66 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 3ci1A1 LEU 66 HG 0.22 0.20 0.00 -0.04 1.64 2.02 3ci1A1 LEU 66 HD13 0.18 -0.00 -0.10 -0.04 0.93 0.96 3ci1A1 LEU 66 HD23 0.20 -0.03 -0.02 -0.04 0.89 1.00 3ci1A1 PHE 67 H 0.20 0.52 -0.15 -0.55 8.34 8.35 3ci1A1 PHE 67 HA 0.03 0.03 0.62 -0.75 4.62 4.54 3ci1A1 PHE 67 HB2 0.01 0.23 0.22 -0.04 3.15 3.56 3ci1A1 PHE 67 HB3 0.01 -0.04 -0.01 -0.04 3.06 2.98 3ci1A1 PHE 67 HD2 0.03 0.07 0.03 -0.04 7.28 7.37 3ci1A1 PHE 67 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 3ci1A1 PHE 67 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.29 3ci1A1 ASP 68 H 0.11 0.42 -0.15 -0.55 8.40 8.23 3ci1A1 ASP 68 HA 0.08 0.04 0.38 -0.75 4.63 4.37 3ci1A1 ASP 68 HB2 0.05 0.17 0.18 -0.04 2.71 3.06 3ci1A1 ASP 68 HB3 0.19 -0.11 -0.02 -0.04 2.70 2.71 3ci1A1 CYS 69 H -0.20 0.61 -0.07 -0.55 8.50 8.29 3ci1A1 CYS 69 HA -0.39 -0.07 0.50 -0.75 4.58 3.87 3ci1A1 CYS 69 HB2 -0.17 0.13 0.20 -0.04 2.97 3.10 3ci1A1 CYS 69 HB3 -0.18 -0.04 0.00 -0.04 2.97 2.71 3ci1A1 GLY 70 H -0.03 0.63 -0.12 -0.55 8.43 8.37 3ci1A1 GLY 70 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 3ci1A1 GLY 70 HA3 -0.01 0.12 0.31 -0.51 4.01 3.93 3ci1A1 HIS 71 H 0.12 0.56 -0.24 -0.55 8.41 8.30 3ci1A1 HIS 71 HA -0.07 0.02 0.42 -0.75 4.63 4.25 3ci1A1 HIS 71 HB2 0.04 0.03 0.12 -0.04 3.26 3.40 3ci1A1 HIS 71 HB3 0.04 0.17 0.20 -0.04 3.20 3.57 3ci1A1 HIS 71 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 3ci1A1 HIS 71 HE1 0.09 0.25 0.02 -0.04 7.75 8.07 3ci1A1 ASP 72 H 0.12 0.38 -0.17 -0.55 8.40 8.17 3ci1A1 ASP 72 HA 0.25 0.09 0.39 -0.75 4.63 4.60 3ci1A1 ASP 72 HB2 -0.00 0.16 0.26 -0.04 2.71 3.09 3ci1A1 ASP 72 HB3 -0.21 -0.07 0.13 -0.04 2.70 2.50 3ci1A1 LEU 73 H -0.03 0.44 -0.06 -0.55 8.37 8.17 3ci1A1 LEU 73 HA 0.02 -0.01 0.46 -0.75 4.35 4.07 3ci1A1 LEU 73 HB2 0.07 0.08 0.11 -0.04 1.64 1.86 3ci1A1 LEU 73 HB3 0.13 -0.03 0.03 -0.04 1.64 1.73 3ci1A1 LEU 73 HG -0.03 0.11 0.03 -0.04 1.64 1.71 3ci1A1 LEU 73 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.74 3ci1A1 LEU 73 HD23 -0.00 -0.03 0.00 -0.04 0.89 0.82 3ci1A1 ALA 74 H -0.21 0.50 -0.31 -0.55 8.40 7.83 3ci1A1 ALA 74 HA -0.15 0.00 0.51 -0.75 4.34 3.95 3ci1A1 ALA 74 HB3 -0.73 -0.01 0.13 -0.04 1.41 0.76 3ci1A1 THR 75 H -0.00 0.40 -0.60 -0.55 8.28 7.53 3ci1A1 THR 75 HA -0.08 0.15 0.75 -0.75 4.39 4.46 3ci1A1 THR 75 HB 0.21 -0.02 0.07 -0.04 4.32 4.54 3ci1A1 THR 75 HG23 -0.03 0.02 -0.30 -0.04 1.22 0.87 3ci1A1 PRO 76 HA 0.09 0.14 0.52 -0.51 4.44 4.68 3ci1A1 PRO 76 HB2 0.02 -0.13 0.01 -0.04 2.28 2.13 3ci1A1 PRO 76 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 3ci1A1 PRO 76 HG2 0.01 -0.05 0.11 -0.04 2.03 2.06 3ci1A1 PRO 76 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 3ci1A1 PRO 76 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.81 3ci1A1 PRO 76 HD3 -0.03 0.41 0.36 -0.04 3.65 4.35 3ci1A1 ALA 77 H 0.09 0.18 0.23 -0.55 8.40 8.36 3ci1A1 ALA 77 HA -0.23 0.12 0.31 -0.75 4.34 3.78 3ci1A1 ALA 77 HB3 0.14 0.02 0.08 -0.04 1.41 1.60 3ci1A1 ASP 78 H 0.00 -0.00 -0.26 -0.55 8.40 7.59 3ci1A1 ASP 78 HA -0.04 0.28 0.83 -0.75 4.63 4.95 3ci1A1 ASP 78 HB2 -0.00 0.01 0.17 -0.04 2.71 2.84 3ci1A1 ASP 78 HB3 0.00 0.01 0.01 -0.04 2.70 2.67 3ci1A1 ASP 79 H -0.04 0.45 -0.40 -0.55 8.40 7.86 3ci1A1 ASP 79 HA 0.01 0.01 0.81 -0.75 4.63 4.70 3ci1A1 ASP 79 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 3ci1A1 ASP 79 HB3 0.02 0.18 0.13 -0.04 2.70 3.00 3ci1A1 GLU 80 H -0.01 0.16 0.19 -0.55 8.60 8.39 3ci1A1 ARG 81 H -0.03 -0.04 -0.32 -0.55 8.46 7.51 3ci1A1 ARG 81 HA -0.16 0.17 0.52 -0.75 4.34 4.12 3ci1A1 ARG 81 HB2 -0.13 -0.08 0.03 -0.04 1.90 1.68 3ci1A1 ARG 81 HB3 -0.52 0.02 0.00 -0.04 1.80 1.26 3ci1A1 HIS 82 H -0.01 0.30 -0.19 -0.55 8.41 7.97 3ci1A1 HIS 82 HA 0.01 0.15 0.86 -0.75 4.63 4.90 3ci1A1 HIS 82 HB2 -0.04 -0.00 -0.06 -0.04 3.26 3.12 3ci1A1 HIS 82 HB3 0.03 0.05 -0.01 -0.04 3.20 3.23 3ci1A1 HIS 82 HD2 0.05 0.03 -0.01 -0.04 6.97 7.00 3ci1A1 HIS 82 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 3ci1A1 SER 83 H 0.14 0.16 0.12 -0.55 8.46 8.33 3ci1A1 SER 83 HA -0.13 0.25 0.91 -0.75 4.49 4.77 3ci1A1 SER 83 HB2 0.04 -0.03 -0.06 -0.04 3.95 3.86 3ci1A1 SER 83 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 3ci1A1 PHE 84 H -0.11 0.15 0.14 -0.55 8.34 7.96 3ci1A1 PHE 84 HA 0.16 0.06 0.60 -0.75 4.62 4.69 3ci1A1 PHE 84 HB2 0.06 0.02 0.13 -0.04 3.15 3.32 3ci1A1 PHE 84 HB3 0.10 -0.07 0.07 -0.04 3.06 3.11 3ci1A1 PHE 84 HD2 0.07 -0.01 0.04 -0.04 7.28 7.33 3ci1A1 PHE 84 HE2 0.03 0.26 -0.04 -0.04 7.38 7.59 3ci1A1 PHE 84 HZ 0.04 0.06 -0.13 -0.04 7.32 7.25 3ci1A1 LYS 85 H 0.28 0.08 0.22 -0.55 8.42 8.44 3ci1A1 LYS 85 HA 0.07 0.25 0.89 -0.75 4.32 4.77 3ci1A1 PHE 86 H 0.24 -0.00 0.09 -0.55 8.34 8.11 3ci1A1 PHE 86 HA -0.06 0.13 0.49 -0.75 4.62 4.42 3ci1A1 PHE 86 HB2 -0.04 0.11 -0.12 -0.04 3.15 3.06 3ci1A1 PHE 86 HB3 -0.05 -0.07 0.06 -0.04 3.06 2.96 3ci1A1 PHE 86 HD2 -0.12 -0.07 -0.25 -0.04 7.28 6.80 3ci1A1 PHE 86 HE2 -0.29 0.08 -0.15 -0.04 7.38 6.98 3ci1A1 PHE 86 HZ -0.76 -0.01 -0.08 -0.04 7.32 6.44 3ci1A1 LYS 87 H -0.55 0.26 0.19 -0.55 8.42 7.77 3ci1A1 LYS 87 HA -0.24 0.12 0.87 -0.75 4.32 4.32 3ci1A1 LYS 87 HB2 -0.24 0.01 0.14 -0.04 1.87 1.73 3ci1A1 LYS 87 HB3 -0.16 -0.08 0.06 -0.04 1.79 1.57 3ci1A1 LYS 87 HG2 -0.07 0.03 -0.12 -0.04 1.46 1.27 3ci1A1 LYS 87 HG3 -0.11 0.14 -0.24 -0.04 1.46 1.21 3ci1A1 GLN 88 H -0.19 0.15 0.11 -0.55 8.47 8.00 3ci1A1 GLN 88 HA -0.42 0.13 0.27 -0.75 4.36 3.59 3ci1A1 GLN 88 HB2 0.18 0.01 0.05 -0.04 2.15 2.35 3ci1A1 GLN 88 HB3 0.20 0.10 0.14 -0.04 2.02 2.42 3ci1A1 GLN 88 HG2 0.08 0.02 0.06 -0.04 2.40 2.52 3ci1A1 GLN 88 HG3 0.00 -0.07 0.13 -0.04 2.39 2.41 3ci1A1 GLN 88 HE21 0.02 0.05 -0.04 -0.04 6.97 6.96 3ci1A1 GLN 88 HE22 0.01 0.00 0.00 -0.04 7.69 7.67 3ci1A1 GLU 89 H -0.11 0.05 -0.15 -0.55 8.60 7.85 3ci1A1 GLU 89 HA 0.00 0.05 0.22 -0.75 4.29 3.80 3ci1A1 GLU 89 HB2 -0.07 -0.03 0.09 -0.04 2.09 2.05 3ci1A1 GLU 89 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.97 3ci1A1 GLN 90 H -0.09 0.14 -0.06 -0.55 8.47 7.91 3ci1A1 GLN 90 HA 0.02 0.06 0.34 -0.75 4.36 4.03 3ci1A1 PRO 91 HA 0.14 0.05 0.50 -0.51 4.44 4.62 3ci1A1 PRO 91 HB2 0.13 0.05 0.02 -0.04 2.28 2.44 3ci1A1 PRO 91 HB3 -0.02 0.01 0.06 -0.04 2.02 2.04 3ci1A1 PRO 91 HG2 -0.46 0.09 0.07 -0.04 2.03 1.70 3ci1A1 PRO 91 HG3 -0.19 0.02 0.07 -0.04 2.03 1.89 3ci1A1 PRO 91 HD2 -0.21 0.14 -0.23 -0.04 3.68 3.34 3ci1A1 PRO 91 HD3 -0.18 0.02 0.11 -0.04 3.65 3.57 3ci1A1 THR 92 H 0.18 0.64 -0.24 -0.55 8.28 8.32 3ci1A1 THR 92 HA 0.28 0.05 0.51 -0.75 4.39 4.48 3ci1A1 THR 92 HB 0.13 0.07 0.01 -0.04 4.32 4.49 3ci1A1 THR 92 HG23 0.09 -0.01 -0.06 -0.04 1.22 1.20 3ci1A1 VAL 93 H 0.12 0.53 0.02 -0.55 8.24 8.36 3ci1A1 VAL 93 HA 0.05 0.03 0.50 -0.75 4.13 3.96 3ci1A1 VAL 93 HB 0.08 0.08 0.17 -0.04 2.12 2.41 3ci1A1 VAL 93 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 3ci1A1 VAL 93 HG23 0.04 0.02 0.05 -0.04 0.95 1.02 3ci1A1 TRP 94 H 0.30 0.54 -0.17 -0.55 7.97 8.09 3ci1A1 TRP 94 HA -0.03 0.01 0.44 -0.75 4.62 4.29 3ci1A1 TRP 94 HB2 -0.01 0.02 0.11 -0.04 3.23 3.32 3ci1A1 TRP 94 HB3 0.02 0.16 0.18 -0.04 3.23 3.56 3ci1A1 TRP 94 HD1 -0.02 -0.00 0.02 -0.04 7.22 7.17 3ci1A1 TRP 94 HE1 -0.01 -0.01 -0.02 -0.04 10.20 10.12 3ci1A1 TRP 94 HE3 0.04 0.16 0.01 -0.04 7.59 7.76 3ci1A1 TRP 94 HZ2 -0.01 -0.05 -0.00 -0.04 7.44 7.33 3ci1A1 TRP 94 HZ3 -0.06 -0.01 -0.05 -0.04 7.13 6.98 3ci1A1 TRP 94 HH2 -0.08 0.13 0.05 -0.04 7.19 7.25 3ci1A1 LEU 95 H 0.24 0.45 -0.17 -0.55 8.37 8.35 3ci1A1 LEU 95 HA -0.48 0.02 0.47 -0.75 4.35 3.61 3ci1A1 LEU 95 HB2 -0.00 0.14 0.16 -0.04 1.64 1.89 3ci1A1 LEU 95 HB3 -0.11 -0.05 -0.04 -0.04 1.64 1.39 3ci1A1 LEU 95 HG 0.31 0.24 0.10 -0.04 1.64 2.25 3ci1A1 LEU 95 HD13 -0.50 -0.03 -0.09 -0.04 0.93 0.27 3ci1A1 LEU 95 HD23 -0.46 -0.02 -0.00 -0.04 0.89 0.37 3ci1A1 GLU 96 H -0.01 0.59 -0.10 -0.55 8.60 8.52 3ci1A1 GLU 96 HA -0.07 -0.02 0.43 -0.75 4.29 3.88 3ci1A1 GLU 96 HB2 -0.01 0.09 0.21 -0.04 2.09 2.35 3ci1A1 GLU 96 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.94 3ci1A1 GLU 96 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.28 3ci1A1 GLU 96 HG3 0.00 0.11 0.09 -0.04 2.34 2.50 3ci1A1 GLU 97 H -0.11 0.56 -0.19 -0.55 8.60 8.32 3ci1A1 GLU 97 HA -0.11 0.01 0.37 -0.75 4.29 3.80 3ci1A1 GLU 97 HB2 -0.13 0.13 0.16 -0.04 2.09 2.22 3ci1A1 GLU 97 HB3 -0.13 -0.03 0.02 -0.04 1.99 1.81 3ci1A1 LYS 98 H -0.37 0.39 -0.22 -0.55 8.42 7.66 3ci1A1 LYS 98 HA -0.69 0.03 0.53 -0.75 4.32 3.44 3ci1A1 LYS 98 HB2 -0.51 0.13 0.20 -0.04 1.87 1.65 3ci1A1 LYS 98 HB3 -0.64 -0.03 -0.01 -0.04 1.79 1.06 3ci1A1 LYS 98 HG2 -0.58 -0.02 0.03 -0.04 1.46 0.85 3ci1A1 LYS 98 HG3 -0.56 -0.01 0.01 -0.04 1.46 0.86 3ci1A1 LYS 98 HD2 -1.38 0.05 -0.02 -0.04 1.69 0.30 3ci1A1 LYS 98 HD3 -0.43 -0.04 -0.01 -0.04 1.68 1.17 3ci1A1 LYS 98 HE2 -0.70 0.03 -0.01 -0.04 2.99 2.27 3ci1A1 LYS 98 HE3 -0.51 -0.06 -0.01 -0.04 2.99 2.37 3ci1A1 ILE 99 H -0.22 0.62 0.01 -0.55 8.25 8.10 3ci1A1 ILE 99 HA -0.15 -0.00 0.46 -0.75 4.18 3.73 3ci1A1 ILE 99 HB -0.09 0.07 0.15 -0.04 1.89 1.97 3ci1A1 ILE 99 HG12 -0.04 0.04 -0.24 -0.04 1.49 1.22 3ci1A1 ILE 99 HG13 -0.04 0.04 0.03 -0.04 1.21 1.20 3ci1A1 ILE 99 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.72 3ci1A1 ILE 99 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.61 3ci1A1 ASP 100 H -0.15 0.71 -0.09 -0.55 8.40 8.32 3ci1A1 ASP 100 HA -0.09 0.01 0.41 -0.75 4.63 4.20 3ci1A1 ASP 100 HB2 -0.12 0.11 0.18 -0.04 2.71 2.84 3ci1A1 ASP 100 HB3 -0.08 -0.04 -0.01 -0.04 2.70 2.52 3ci1A1 ASN 101 H -0.25 0.65 -0.05 -0.55 8.53 8.33 3ci1A1 ASN 101 HA -0.12 0.00 0.43 -0.75 4.76 4.31 3ci1A1 ASN 101 HB2 -0.22 0.06 0.17 -0.04 2.88 2.85 3ci1A1 ASN 101 HB3 -0.46 0.05 0.18 -0.04 2.79 2.51 3ci1A1 ASN 101 HD21 -0.06 -0.03 -0.07 -0.04 7.03 6.83 3ci1A1 ASN 101 HD22 -0.08 0.02 -0.13 -0.04 7.74 7.52 3ci1A1 TYR 102 H -0.35 0.70 -0.10 -0.55 8.29 7.99 3ci1A1 TYR 102 HA -0.44 -0.00 0.41 -0.75 4.56 3.77 3ci1A1 TYR 102 HB2 -0.23 0.02 0.05 -0.04 3.06 2.86 3ci1A1 TYR 102 HB3 -0.24 0.04 -0.03 -0.04 2.98 2.71 3ci1A1 TYR 102 HD2 -0.55 -0.05 -0.23 -0.04 7.15 6.28 3ci1A1 TYR 102 HE2 -0.28 -0.04 -0.04 -0.04 6.85 6.45 3ci1A1 THR 103 H -0.06 0.72 -0.08 -0.55 8.28 8.31 3ci1A1 THR 103 HA -0.04 -0.00 0.50 -0.75 4.39 4.09 3ci1A1 THR 103 HB -0.06 0.06 0.12 -0.04 4.32 4.40 3ci1A1 THR 103 HG23 -0.04 -0.03 -0.07 -0.04 1.22 1.04 3ci1A1 GLN 104 H -0.07 0.46 -0.21 -0.55 8.47 8.10 3ci1A1 GLN 104 HA -0.04 -0.02 0.36 -0.75 4.36 3.91 3ci1A1 VAL 105 H -0.11 0.37 -0.14 -0.55 8.24 7.80 3ci1A1 VAL 105 HA -0.10 0.01 0.36 -0.75 4.13 3.64 3ci1A1 VAL 105 HB -0.14 0.00 0.10 -0.04 2.12 2.04 3ci1A1 VAL 105 HG13 -0.34 0.01 0.03 -0.04 0.97 0.62 3ci1A1 VAL 105 HG23 -0.32 -0.03 0.00 -0.04 0.95 0.56 3ci1A1 VAL 106 H -0.13 0.30 -0.23 -0.55 8.24 7.63 3ci1A1 VAL 106 HA -0.08 0.03 0.39 -0.75 4.13 3.72 3ci1A1 VAL 106 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 3ci1A1 VAL 106 HG13 -0.08 -0.02 -0.12 -0.04 0.97 0.71 3ci1A1 VAL 106 HG23 -0.05 0.04 -0.09 -0.04 0.95 0.81 3ci1A1 PRO 107 HA 0.04 0.04 0.51 -0.51 4.44 4.52 3ci1A1 PRO 107 HB2 0.05 -0.02 0.02 -0.04 2.28 2.29 3ci1A1 PRO 107 HB3 0.05 0.00 0.10 -0.04 2.02 2.13 3ci1A1 PRO 107 HG2 0.08 -0.02 0.09 -0.04 2.03 2.13 3ci1A1 PRO 107 HG3 0.10 0.06 0.10 -0.04 2.03 2.24 3ci1A1 PRO 107 HD2 0.08 0.04 0.19 -0.04 3.68 3.95 3ci1A1 PRO 107 HD3 0.20 0.12 0.23 -0.04 3.65 4.16 3ci1A1 ALA 108 H 0.03 0.05 0.18 -0.55 8.40 8.11 3ci1A1 ALA 108 HA 0.02 0.11 0.43 -0.75 4.34 4.14 3ci1A1 ALA 108 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 3ci1A1 VAL 109 H 0.05 0.28 0.20 -0.55 8.24 8.22 3ci1A1 VAL 109 HA 0.10 0.06 0.63 -0.75 4.13 4.16 3ci1A1 VAL 109 HB 0.21 -0.08 0.08 -0.04 2.12 2.28 3ci1A1 VAL 109 HG13 0.10 0.03 -0.16 -0.04 0.97 0.90 3ci1A1 VAL 109 HG23 0.23 0.00 -0.01 -0.04 0.95 1.13 3ci1A1 LYS 110 H 0.08 0.13 0.02 -0.55 8.42 8.09 3ci1A1 LYS 110 HA 0.17 0.21 0.44 -0.75 4.32 4.39 3ci1A1 LYS 111 H 0.11 0.12 0.05 -0.55 8.42 8.15 3ci1A1 LYS 111 HA -0.19 0.21 0.71 -0.75 4.32 4.30 3ci1A1 LYS 111 HB2 0.06 -0.04 0.04 -0.04 1.87 1.88 3ci1A1 LYS 111 HB3 0.05 0.08 0.04 -0.04 1.79 1.92 3ci1A1 LYS 111 HG2 -0.07 0.15 -0.40 -0.04 1.46 1.10 3ci1A1 LYS 111 HG3 -0.02 -0.14 -0.23 -0.04 1.46 1.03 3ci1A1 LYS 111 HD2 0.00 -0.07 -0.05 -0.04 1.69 1.53 3ci1A1 LYS 111 HD3 -0.03 0.09 -0.05 -0.04 1.68 1.65 3ci1A1 LYS 111 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 3ci1A1 LYS 111 HE3 -0.06 0.27 -0.05 -0.04 2.99 3.11 3ci1A1 PHE 112 H -0.19 0.13 0.17 -0.55 8.34 7.90 3ci1A1 PHE 112 HA 0.15 0.08 0.55 -0.75 4.62 4.64 3ci1A1 PHE 112 HB2 0.22 -0.09 0.13 -0.04 3.15 3.37 3ci1A1 PHE 112 HB3 0.09 0.12 -0.01 -0.04 3.06 3.22 3ci1A1 PHE 112 HD2 0.07 -0.02 0.06 -0.04 7.28 7.35 3ci1A1 PHE 112 HE2 -0.09 0.01 -0.00 -0.04 7.38 7.25 3ci1A1 PHE 112 HZ -0.12 0.02 -0.01 -0.04 7.32 7.17 3ci1A1 ILE 113 H 0.52 0.14 0.17 -0.55 8.25 8.53 3ci1A1 ILE 113 HA 0.21 0.09 0.98 -0.75 4.18 4.71 3ci1A1 ILE 113 HB 0.14 0.10 0.09 -0.04 1.89 2.18 3ci1A1 ILE 113 HG12 0.57 -0.05 0.06 -0.04 1.49 2.04 3ci1A1 ILE 113 HG13 0.27 -0.03 -0.19 -0.04 1.21 1.21 3ci1A1 ILE 113 HG23 0.24 0.01 -0.10 -0.04 0.93 1.04 3ci1A1 ILE 113 HD13 0.06 0.02 -0.01 -0.04 0.88 0.90 3ci1A1 LEU 114 H 0.10 0.61 0.14 -0.55 8.37 8.67 3ci1A1 LEU 114 HA -0.02 0.08 0.56 -0.75 4.35 4.22 3ci1A1 LEU 114 HB2 0.02 -0.06 0.03 -0.04 1.64 1.59 3ci1A1 LEU 114 HB3 -0.01 0.04 -0.10 -0.04 1.64 1.53 3ci1A1 LEU 114 HG 0.07 0.01 -0.38 -0.04 1.64 1.31 3ci1A1 LEU 114 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.84 3ci1A1 LEU 114 HD23 0.07 -0.02 -0.15 -0.04 0.89 0.75 3ci1A1 PRO 115 HA -0.95 0.09 0.61 -0.51 4.44 3.68 3ci1A1 PRO 115 HB2 -0.25 0.00 0.08 -0.04 2.28 2.08 3ci1A1 PRO 115 HB3 -0.48 0.03 0.09 -0.04 2.02 1.62 3ci1A1 PRO 115 HG2 -0.12 0.00 0.13 -0.04 2.03 2.00 3ci1A1 PRO 115 HG3 -0.14 0.03 0.09 -0.04 2.03 1.97 3ci1A1 PRO 115 HD2 -0.10 0.03 0.17 -0.04 3.68 3.74 3ci1A1 PRO 115 HD3 -0.11 0.21 0.23 -0.04 3.65 3.94 3ci1A1 GLY 116 H -0.06 0.37 0.17 -0.55 8.43 8.37 3ci1A1 GLY 116 HA2 0.05 0.02 0.39 -0.51 4.01 3.96 3ci1A1 GLY 116 HA3 -0.00 0.03 0.09 -0.51 4.01 3.63 3ci1A1 GLY 117 H 0.02 0.22 0.07 -0.55 8.43 8.20 3ci1A1 GLY 117 HA2 0.01 0.09 0.29 -0.51 4.01 3.89 3ci1A1 GLY 117 HA3 0.02 0.15 0.87 -0.51 4.01 4.54 3ci1A1 THR 118 H -0.00 0.13 0.08 -0.55 8.28 7.95 3ci1A1 THR 118 HA -0.02 0.19 0.50 -0.75 4.39 4.31 3ci1A1 THR 118 HB -0.04 -0.02 0.15 -0.04 4.32 4.36 3ci1A1 THR 118 HG23 -0.06 0.06 0.05 -0.04 1.22 1.23 3ci1A1 GLN 119 H -0.01 0.20 0.16 -0.55 8.47 8.27 3ci1A1 GLN 119 HA 0.05 0.13 0.43 -0.75 4.36 4.21 3ci1A1 GLN 119 HB2 0.01 0.03 0.17 -0.04 2.15 2.32 3ci1A1 GLN 119 HB3 -0.01 0.05 0.10 -0.04 2.02 2.13 3ci1A1 GLN 119 HG2 0.06 -0.01 -0.00 -0.04 2.40 2.40 3ci1A1 GLN 119 HG3 0.06 0.01 0.06 -0.04 2.39 2.48 3ci1A1 GLN 119 HE21 0.03 0.03 -0.01 -0.04 6.97 6.98 3ci1A1 GLN 119 HE22 0.09 -0.02 -0.02 -0.04 7.69 7.70 3ci1A1 LEU 120 H -0.01 0.08 -0.15 -0.55 8.37 7.75 3ci1A1 LEU 120 HA -0.00 0.16 0.34 -0.75 4.35 4.09 3ci1A1 LEU 120 HB2 -0.04 0.14 -0.02 -0.04 1.64 1.67 3ci1A1 LEU 120 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.53 3ci1A1 LEU 120 HG -0.01 -0.02 -0.25 -0.04 1.64 1.32 3ci1A1 LEU 120 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.74 3ci1A1 LEU 120 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 3ci1A1 ALA 121 H -0.00 0.03 -0.27 -0.55 8.40 7.62 3ci1A1 ALA 121 HA -0.03 0.07 0.44 -0.75 4.34 4.06 3ci1A1 ALA 121 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 3ci1A1 SER 122 H 0.08 0.53 -0.43 -0.55 8.46 8.08 3ci1A1 SER 122 HA 0.18 0.04 0.27 -0.75 4.49 4.22 3ci1A1 SER 122 HB2 0.11 0.11 0.05 -0.04 3.95 4.18 3ci1A1 SER 122 HB3 0.11 -0.02 -0.07 -0.04 3.93 3.91 3ci1A1 ALA 123 H 0.15 0.64 -0.11 -0.55 8.40 8.53 3ci1A1 ALA 123 HA 0.57 -0.00 0.49 -0.75 4.34 4.64 3ci1A1 ALA 123 HB3 0.18 0.02 0.09 -0.04 1.41 1.66 3ci1A1 LEU 124 H 0.10 0.58 -0.24 -0.55 8.37 8.26 3ci1A1 LEU 124 HA 0.04 -0.01 0.56 -0.75 4.35 4.19 3ci1A1 LEU 124 HB2 -0.05 0.10 0.15 -0.04 1.64 1.80 3ci1A1 LEU 124 HB3 0.02 0.04 0.05 -0.04 1.64 1.71 3ci1A1 LEU 124 HG 0.07 0.06 -0.03 -0.04 1.64 1.70 3ci1A1 LEU 124 HD13 0.00 -0.03 -0.29 -0.04 0.93 0.57 3ci1A1 LEU 124 HD23 0.26 -0.02 -0.04 -0.04 0.89 1.04 3ci1A1 HIS 125 H 0.09 0.48 -0.19 -0.55 8.41 8.25 3ci1A1 HIS 125 HA 0.07 0.02 0.50 -0.75 4.63 4.46 3ci1A1 HIS 125 HB2 0.03 0.16 0.11 -0.04 3.26 3.52 3ci1A1 HIS 125 HB3 0.02 -0.03 -0.05 -0.04 3.20 3.10 3ci1A1 HIS 125 HD2 0.00 0.04 -0.15 -0.04 6.97 6.82 3ci1A1 HIS 125 HE1 0.05 0.00 0.01 -0.04 7.75 7.77 3ci1A1 VAL 126 H 0.10 0.54 -0.12 -0.55 8.24 8.22 3ci1A1 VAL 126 HA -0.21 0.03 0.56 -0.75 4.13 3.75 3ci1A1 VAL 126 HB -0.12 0.16 0.17 -0.04 2.12 2.29 3ci1A1 VAL 126 HG13 -1.45 -0.02 -0.08 -0.04 0.97 -0.62 3ci1A1 VAL 126 HG23 -0.09 0.06 0.01 -0.04 0.95 0.89 3ci1A1 ALA 127 H 0.05 0.64 -0.15 -0.55 8.40 8.39 3ci1A1 ALA 127 HA -0.17 -0.02 0.40 -0.75 4.34 3.81 3ci1A1 ALA 127 HB3 -0.71 0.05 0.09 -0.04 1.41 0.81 3ci1A1 ARG 128 H -0.08 0.58 -0.22 -0.55 8.46 8.18 3ci1A1 ARG 128 HA 0.27 -0.04 0.46 -0.75 4.34 4.28 3ci1A1 ARG 128 HB2 0.21 0.01 0.06 -0.04 1.90 2.13 3ci1A1 ARG 128 HB3 0.15 0.24 0.21 -0.04 1.80 2.36 3ci1A1 ARG 128 HG2 0.16 -0.04 -0.18 -0.04 1.67 1.57 3ci1A1 ARG 128 HG3 0.23 0.08 0.11 -0.04 1.67 2.05 3ci1A1 ARG 128 HD2 0.35 -0.03 0.01 -0.04 3.22 3.52 3ci1A1 ARG 128 HD3 0.43 -0.04 0.00 -0.04 3.22 3.58 3ci1A1 THR 129 H -0.04 0.47 -0.27 -0.55 8.28 7.90 3ci1A1 THR 129 HA 0.00 0.04 0.51 -0.75 4.39 4.19 3ci1A1 THR 129 HB -0.07 -0.06 0.07 -0.04 4.32 4.22 3ci1A1 THR 129 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 3ci1A1 ILE 130 H -0.15 0.69 -0.02 -0.55 8.25 8.22 3ci1A1 ILE 130 HA -0.09 0.02 0.59 -0.75 4.18 3.94 3ci1A1 ILE 130 HB -0.12 0.08 0.13 -0.04 1.89 1.93 3ci1A1 ILE 130 HG12 -0.22 -0.05 0.00 -0.04 1.49 1.19 3ci1A1 ILE 130 HG13 -0.36 0.17 0.04 -0.04 1.21 1.02 3ci1A1 ILE 130 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 3ci1A1 ILE 130 HD13 -0.52 -0.01 -0.07 -0.04 0.88 0.23 3ci1A1 THR 131 H 0.02 0.69 -0.14 -0.55 8.28 8.30 3ci1A1 THR 131 HA 0.10 -0.03 0.35 -0.75 4.39 4.05 3ci1A1 THR 131 HB 0.20 0.15 0.15 -0.04 4.32 4.77 3ci1A1 THR 131 HG23 0.13 -0.05 -0.07 -0.04 1.22 1.20 3ci1A1 ARG 132 H 0.05 0.48 -0.18 -0.55 8.46 8.25 3ci1A1 ARG 132 HA 0.03 -0.01 0.47 -0.75 4.34 4.08 3ci1A1 ARG 132 HB2 0.01 0.10 0.18 -0.04 1.90 2.15 3ci1A1 ARG 132 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 3ci1A1 ARG 132 HG2 0.04 -0.06 0.06 -0.04 1.67 1.67 3ci1A1 ARG 132 HG3 0.07 0.07 0.14 -0.04 1.67 1.91 3ci1A1 ARG 132 HD2 0.08 -0.03 -0.02 -0.04 3.22 3.21 3ci1A1 ARG 132 HD3 0.04 0.01 -0.06 -0.04 3.22 3.17 3ci1A1 ARG 133 H -0.01 0.54 -0.20 -0.55 8.46 8.23 3ci1A1 ARG 133 HA -0.02 0.00 0.54 -0.75 4.34 4.11 3ci1A1 ARG 133 HB2 -0.04 0.05 0.15 -0.04 1.90 2.01 3ci1A1 ARG 133 HB3 -0.03 0.11 0.20 -0.04 1.80 2.04 3ci1A1 ARG 133 HG2 -0.03 -0.02 -0.19 -0.04 1.67 1.40 3ci1A1 ARG 133 HG3 -0.03 -0.06 0.02 -0.04 1.67 1.56 3ci1A1 ARG 133 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 3ci1A1 ARG 133 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.13 3ci1A1 ALA 134 H 0.01 0.72 -0.06 -0.55 8.40 8.52 3ci1A1 ALA 134 HA 0.00 -0.02 0.46 -0.75 4.34 4.03 3ci1A1 ALA 134 HB3 0.03 0.04 -0.00 -0.04 1.41 1.45 3ci1A1 GLU 135 H 0.03 0.78 -0.09 -0.55 8.60 8.77 3ci1A1 GLU 135 HA 0.02 -0.06 0.41 -0.75 4.29 3.90 3ci1A1 GLU 135 HB2 0.03 0.11 0.03 -0.04 2.09 2.23 3ci1A1 GLU 135 HB3 0.02 0.16 0.12 -0.04 1.99 2.24 3ci1A1 GLU 135 HG2 0.02 -0.06 -0.08 -0.04 2.34 2.17 3ci1A1 GLU 135 HG3 0.03 -0.07 -0.01 -0.04 2.34 2.24 3ci1A1 ARG 136 H 0.01 0.57 -0.19 -0.55 8.46 8.30 3ci1A1 ARG 136 HA 0.00 0.01 0.46 -0.75 4.34 4.05 3ci1A1 ARG 136 HB2 -0.01 0.17 0.18 -0.04 1.90 2.20 3ci1A1 ARG 136 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.75 3ci1A1 ARG 136 HG2 -0.00 -0.07 0.05 -0.04 1.67 1.60 3ci1A1 ARG 136 HG3 -0.00 0.34 0.12 -0.04 1.67 2.08 3ci1A1 ARG 136 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 3ci1A1 ARG 136 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3ci1A1 GLN 137 H -0.00 0.49 -0.16 -0.55 8.47 8.25 3ci1A1 GLN 137 HA -0.00 0.00 0.56 -0.75 4.36 4.16 3ci1A1 GLN 137 HB2 -0.01 0.00 0.07 -0.04 2.15 2.17 3ci1A1 GLN 137 HB3 -0.00 0.00 0.13 -0.04 2.02 2.11 3ci1A1 GLN 137 HG2 -0.03 0.03 -0.53 -0.04 2.40 1.83 3ci1A1 GLN 137 HG3 -0.01 -0.03 -0.22 -0.04 2.39 2.08 3ci1A1 GLN 137 HE21 -0.01 -0.04 0.08 -0.04 6.97 6.95 3ci1A1 GLN 137 HE22 -0.01 0.12 0.14 -0.04 7.69 7.90 3ci1A1 ILE 138 H 0.01 0.63 -0.07 -0.55 8.25 8.27 3ci1A1 ILE 138 HA 0.02 0.01 0.49 -0.75 4.18 3.94 3ci1A1 ILE 138 HB 0.02 0.12 0.17 -0.04 1.89 2.16 3ci1A1 ILE 138 HG12 0.02 -0.06 -0.03 -0.04 1.49 1.39 3ci1A1 ILE 138 HG13 0.02 0.09 0.02 -0.04 1.21 1.29 3ci1A1 ILE 138 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.76 3ci1A1 ILE 138 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.67 3ci1A1 VAL 139 H 0.01 0.67 -0.08 -0.55 8.24 8.29 3ci1A1 VAL 139 HA 0.01 -0.03 0.46 -0.75 4.13 3.83 3ci1A1 VAL 139 HB 0.01 0.12 0.16 -0.04 2.12 2.37 3ci1A1 VAL 139 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.87 3ci1A1 VAL 139 HG23 0.01 0.04 0.03 -0.04 0.95 1.00 3ci1A1 GLN 140 H 0.01 0.53 -0.13 -0.55 8.47 8.33 3ci1A1 GLN 140 HA 0.01 0.01 0.42 -0.75 4.36 4.05 3ci1A1 GLN 140 HB2 -0.00 0.03 0.15 -0.04 2.15 2.29 3ci1A1 GLN 140 HB3 -0.00 0.10 0.21 -0.04 2.02 2.29 3ci1A1 GLN 140 HG2 0.00 -0.02 -0.16 -0.04 2.40 2.18 3ci1A1 GLN 140 HG3 -0.00 -0.01 0.04 -0.04 2.39 2.38 3ci1A1 LEU 141 H 0.01 0.56 -0.13 -0.55 8.37 8.26 3ci1A1 LEU 141 HA 0.02 -0.06 0.35 -0.75 4.35 3.91 3ci1A1 LEU 141 HB2 0.02 0.05 -0.03 -0.04 1.64 1.64 3ci1A1 LEU 141 HB3 0.02 0.14 0.19 -0.04 1.64 1.95 3ci1A1 LEU 141 HG 0.04 0.04 -0.28 -0.04 1.64 1.40 3ci1A1 LEU 141 HD13 0.05 -0.05 -0.09 -0.04 0.93 0.80 3ci1A1 LEU 141 HD23 0.06 0.00 0.02 -0.04 0.89 0.93 3ci1A1 MET 142 H 0.02 0.62 -0.03 -0.55 8.47 8.54 3ci1A1 MET 142 HA 0.03 0.13 0.42 -0.75 4.52 4.35 3ci1A1 MET 142 HB2 0.02 -0.04 0.12 -0.04 2.15 2.20 3ci1A1 MET 142 HB3 0.02 0.14 0.16 -0.04 2.03 2.31 3ci1A1 MET 142 HG2 0.02 0.04 -0.11 -0.04 2.63 2.54 3ci1A1 MET 142 HG3 0.02 -0.11 0.07 -0.04 2.56 2.51 3ci1A1 MET 142 HE3 0.02 0.03 -0.02 -0.04 2.10 2.09 3ci1A1 ARG 143 H 0.02 0.51 -0.35 -0.55 8.46 8.08 3ci1A1 ARG 143 HA 0.02 0.01 0.49 -0.75 4.34 4.10 3ci1A1 ARG 143 HB2 0.01 0.15 0.11 -0.04 1.90 2.14 3ci1A1 ARG 143 HB3 0.01 -0.08 0.13 -0.04 1.80 1.82 3ci1A1 ARG 143 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 3ci1A1 ARG 143 HG3 0.01 0.13 0.03 -0.04 1.67 1.80 3ci1A1 ARG 143 HD2 0.01 -0.07 -0.06 -0.04 3.22 3.06 3ci1A1 ARG 143 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 3ci1A1 GLU 144 H 0.02 0.51 -0.29 -0.55 8.60 8.30 3ci1A1 GLU 144 HA 0.02 0.16 1.01 -0.75 4.29 4.72 3ci1A1 GLU 144 HB2 0.02 0.09 0.13 -0.04 2.09 2.28 3ci1A1 GLU 144 HB3 0.02 -0.11 0.05 -0.04 1.99 1.91 3ci1A1 GLU 144 HG2 0.01 -0.02 0.03 -0.04 2.34 2.33 3ci1A1 GLU 144 HG3 0.01 0.05 -0.20 -0.04 2.34 2.16 3ci1A1 GLU 145 H 0.03 0.47 0.17 -0.55 8.60 8.73 3ci1A1 GLU 145 HA 0.04 0.11 0.89 -0.75 4.29 4.57 3ci1A1 GLU 145 HB2 0.05 0.01 -0.12 -0.04 2.09 1.99 3ci1A1 GLU 145 HB3 0.06 -0.04 0.02 -0.04 1.99 1.98 3ci1A1 GLU 145 HG2 0.04 -0.05 -0.38 -0.04 2.34 1.90 3ci1A1 GLU 145 HG3 0.05 -0.07 -0.08 -0.04 2.34 2.20 3ci1A1 GLN 146 H 0.06 0.07 0.17 -0.55 8.47 8.22 3ci1A1 GLN 146 HA 0.07 0.10 0.58 -0.75 4.36 4.35 3ci1A1 GLN 146 HB2 0.10 -0.10 0.21 -0.04 2.15 2.31 3ci1A1 GLN 146 HB3 0.11 0.04 0.08 -0.04 2.02 2.22 3ci1A1 GLN 146 HG2 0.06 0.04 0.05 -0.04 2.40 2.50 3ci1A1 GLN 146 HG3 0.05 0.00 0.04 -0.04 2.39 2.45 3ci1A1 GLN 146 HE21 0.03 0.00 0.01 -0.04 6.97 6.98 3ci1A1 GLN 146 HE22 0.04 0.02 0.02 -0.04 7.69 7.72 3ci1A1 ILE 147 H 0.05 0.16 0.26 -0.55 8.25 8.17 3ci1A1 ILE 147 HA 0.07 0.28 0.85 -0.75 4.18 4.63 3ci1A1 ILE 147 HB -0.06 -0.05 0.05 -0.04 1.89 1.79 3ci1A1 ILE 147 HG12 0.01 0.10 0.03 -0.04 1.49 1.59 3ci1A1 ILE 147 HG13 -0.02 -0.15 -0.47 -0.04 1.21 0.53 3ci1A1 ILE 147 HG23 0.04 0.09 -0.21 -0.04 0.93 0.81 3ci1A1 ILE 147 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 3ci1A1 ASN 148 H -0.53 0.26 0.08 -0.55 8.53 7.80 3ci1A1 ASN 148 HA -0.30 0.14 0.82 -0.75 4.76 4.66 3ci1A1 ASN 148 HB2 -2.10 0.13 0.16 -0.04 2.88 1.03 3ci1A1 ASN 148 HB3 -0.59 0.00 0.23 -0.04 2.79 2.39 3ci1A1 ASN 148 HD21 0.10 0.48 0.11 -0.04 7.03 7.68 3ci1A1 ASN 148 HD22 -0.10 -0.07 0.11 -0.04 7.74 7.65 3ci1A1 GLN 149 H -0.02 0.34 0.17 -0.55 8.47 8.42 3ci1A1 GLN 149 HA 0.00 0.08 0.35 -0.75 4.36 4.04 3ci1A1 GLN 149 HB2 0.03 0.01 0.10 -0.04 2.15 2.25 3ci1A1 GLN 149 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 3ci1A1 GLN 149 HG2 0.02 0.13 0.11 -0.04 2.40 2.62 3ci1A1 GLN 149 HG3 0.03 0.05 0.08 -0.04 2.39 2.51 3ci1A1 GLN 149 HE21 0.02 0.07 0.03 -0.04 6.97 7.04 3ci1A1 GLN 149 HE22 0.03 0.03 0.07 -0.04 7.69 7.78 3ci1A1 ASP 150 H 0.03 0.13 -0.31 -0.55 8.40 7.69 3ci1A1 ASP 150 HA 0.12 0.05 0.45 -0.75 4.63 4.50 3ci1A1 ASP 150 HB2 0.13 0.12 0.02 -0.04 2.71 2.94 3ci1A1 ASP 150 HB3 0.19 -0.03 -0.13 -0.04 2.70 2.68 3ci1A1 VAL 151 H 0.06 0.49 -0.22 -0.55 8.24 8.02 3ci1A1 VAL 151 HA -0.09 0.04 0.42 -0.75 4.13 3.74 3ci1A1 VAL 151 HB -0.06 0.17 0.14 -0.04 2.12 2.33 3ci1A1 VAL 151 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.75 3ci1A1 VAL 151 HG23 -0.19 -0.00 0.10 -0.04 0.95 0.82 3ci1A1 LEU 152 H 0.04 0.23 -0.20 -0.55 8.37 7.90 3ci1A1 LEU 152 HA 0.05 0.05 0.33 -0.75 4.35 4.03 3ci1A1 LEU 152 HB2 0.02 0.01 0.04 -0.04 1.64 1.67 3ci1A1 LEU 152 HB3 0.04 0.13 0.12 -0.04 1.64 1.89 3ci1A1 LEU 152 HG 0.04 -0.00 -0.21 -0.04 1.64 1.42 3ci1A1 LEU 152 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 3ci1A1 LEU 152 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 3ci1A1 ILE 153 H 0.11 0.40 -0.14 -0.55 8.25 8.07 3ci1A1 ILE 153 HA 0.07 0.06 0.43 -0.75 4.18 3.99 3ci1A1 ILE 153 HB 0.15 0.05 0.17 -0.04 1.89 2.22 3ci1A1 ILE 153 HG12 0.06 0.02 0.03 -0.04 1.49 1.56 3ci1A1 ILE 153 HG13 0.07 0.06 0.06 -0.04 1.21 1.36 3ci1A1 ILE 153 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.87 3ci1A1 ILE 153 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.82 3ci1A1 PHE 154 H 0.34 0.48 -0.18 -0.55 8.34 8.43 3ci1A1 PHE 154 HA 0.13 0.01 0.34 -0.75 4.62 4.34 3ci1A1 PHE 154 HB2 0.44 -0.04 0.07 -0.04 3.15 3.58 3ci1A1 PHE 154 HB3 0.10 0.09 0.13 -0.04 3.06 3.34 3ci1A1 PHE 154 HD2 0.08 -0.00 -0.19 -0.04 7.28 7.13 3ci1A1 PHE 154 HE2 0.13 0.05 -0.12 -0.04 7.38 7.40 3ci1A1 PHE 154 HZ 0.13 0.02 -0.03 -0.04 7.32 7.39 3ci1A1 ILE 155 H 0.16 0.64 -0.07 -0.55 8.25 8.43 3ci1A1 ILE 155 HA -0.06 0.01 0.42 -0.75 4.18 3.79 3ci1A1 ILE 155 HB 0.06 0.06 0.12 -0.04 1.89 2.08 3ci1A1 ILE 155 HG12 0.16 0.04 0.05 -0.04 1.49 1.70 3ci1A1 ILE 155 HG13 0.05 -0.03 -0.05 -0.04 1.21 1.14 3ci1A1 ILE 155 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.80 3ci1A1 ILE 155 HD13 0.12 -0.01 -0.01 -0.04 0.88 0.94 3ci1A1 ASN 156 H 0.03 0.73 -0.11 -0.55 8.53 8.64 3ci1A1 ASN 156 HA 0.02 0.01 0.50 -0.75 4.76 4.53 3ci1A1 ASN 156 HB2 0.03 0.05 0.14 -0.04 2.88 3.05 3ci1A1 ASN 156 HB3 0.03 0.09 0.19 -0.04 2.79 3.05 3ci1A1 ASN 156 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 3ci1A1 ASN 156 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.71 3ci1A1 ARG 157 H -0.03 0.60 -0.03 -0.55 8.46 8.44 3ci1A1 ARG 157 HA -0.03 -0.00 0.39 -0.75 4.34 3.95 3ci1A1 ARG 157 HB2 -0.01 0.09 0.16 -0.04 1.90 2.10 3ci1A1 ARG 157 HB3 -0.13 0.06 0.07 -0.04 1.80 1.76 3ci1A1 ARG 157 HG2 -0.00 0.04 0.03 -0.04 1.67 1.69 3ci1A1 ARG 157 HG3 -0.04 -0.07 -0.02 -0.04 1.67 1.49 3ci1A1 ARG 157 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 3ci1A1 ARG 157 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 3ci1A1 LEU 158 H -0.26 0.54 -0.30 -0.55 8.37 7.80 3ci1A1 LEU 158 HA -0.28 -0.05 0.35 -0.75 4.35 3.62 3ci1A1 LEU 158 HB2 -0.71 0.09 0.11 -0.04 1.64 1.09 3ci1A1 LEU 158 HB3 -0.15 0.15 0.13 -0.04 1.64 1.74 3ci1A1 LEU 158 HG -0.14 -0.02 -0.12 -0.04 1.64 1.31 3ci1A1 LEU 158 HD13 -0.49 -0.02 0.03 -0.04 0.93 0.41 3ci1A1 LEU 158 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.92 3ci1A1 SER 159 H 0.02 0.49 -0.19 -0.55 8.46 8.24 3ci1A1 SER 159 HA 0.30 0.02 0.58 -0.75 4.49 4.64 3ci1A1 SER 159 HB2 0.14 0.01 0.16 -0.04 3.95 4.22 3ci1A1 SER 159 HB3 0.13 -0.02 0.12 -0.04 3.93 4.12 3ci1A1 ASP 160 H 0.03 0.34 -0.12 -0.55 8.40 8.10 3ci1A1 ASP 160 HA 0.08 0.04 0.63 -0.75 4.63 4.62 3ci1A1 ASP 160 HB2 0.00 0.19 0.19 -0.04 2.71 3.04 3ci1A1 ASP 160 HB3 0.01 -0.04 0.01 -0.04 2.70 2.65 3ci1A1 TYR 161 H 0.02 0.50 -0.08 -0.55 8.29 8.18 3ci1A1 TYR 161 HA -0.12 0.00 0.42 -0.75 4.56 4.11 3ci1A1 TYR 161 HB2 -0.27 -0.04 0.07 -0.04 3.06 2.79 3ci1A1 TYR 161 HB3 -0.39 0.14 0.19 -0.04 2.98 2.88 3ci1A1 TYR 161 HD2 -0.77 0.06 -0.05 -0.04 7.15 6.34 3ci1A1 TYR 161 HE2 -0.15 0.00 -0.07 -0.04 6.85 6.59 3ci1A1 PHE 162 H 0.03 0.51 -0.15 -0.55 8.34 8.18 3ci1A1 PHE 162 HA -0.23 -0.02 0.31 -0.75 4.62 3.92 3ci1A1 PHE 162 HB2 0.08 0.06 0.18 -0.04 3.15 3.43 3ci1A1 PHE 162 HB3 0.04 0.16 0.08 -0.04 3.06 3.30 3ci1A1 PHE 162 HD2 0.13 -0.02 -0.09 -0.04 7.28 7.26 3ci1A1 PHE 162 HE2 0.22 -0.02 -0.06 -0.04 7.38 7.48 3ci1A1 PHE 162 HZ 0.20 -0.02 -0.05 -0.04 7.32 7.42 3ci1A1 PHE 163 H 0.22 0.48 -0.18 -0.55 8.34 8.32 3ci1A1 PHE 163 HA -0.09 -0.00 0.46 -0.75 4.62 4.23 3ci1A1 PHE 163 HB2 0.08 0.02 0.16 -0.04 3.15 3.37 3ci1A1 PHE 163 HB3 0.00 0.11 0.21 -0.04 3.06 3.34 3ci1A1 PHE 163 HD2 0.10 0.02 -0.05 -0.04 7.28 7.30 3ci1A1 PHE 163 HE2 0.01 0.01 -0.03 -0.04 7.38 7.34 3ci1A1 PHE 163 HZ 0.09 -0.01 -0.01 -0.04 7.32 7.35 3ci1A1 ALA 164 H 0.05 0.61 -0.08 -0.55 8.40 8.42 3ci1A1 ALA 164 HA -0.12 0.04 0.38 -0.75 4.34 3.89 3ci1A1 ALA 164 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3ci1A1 ALA 165 H -0.32 0.68 -0.11 -0.55 8.40 8.11 3ci1A1 ALA 165 HA -0.21 0.01 0.45 -0.75 4.34 3.83 3ci1A1 ALA 165 HB3 -0.36 0.00 0.05 -0.04 1.41 1.06 3ci1A1 ALA 166 H -0.24 0.63 -0.22 -0.55 8.40 8.02 3ci1A1 ALA 166 HA -0.15 -0.09 0.45 -0.75 4.34 3.80 3ci1A1 ALA 166 HB3 -0.61 0.05 0.10 -0.04 1.41 0.91 3ci1A1 ARG 167 H -0.36 0.56 -0.06 -0.55 8.46 8.05 3ci1A1 ARG 167 HA -0.10 -0.01 0.49 -0.75 4.34 3.96 3ci1A1 ARG 167 HB2 -0.21 0.16 0.12 -0.04 1.90 1.93 3ci1A1 ARG 167 HB3 -0.11 0.00 0.05 -0.04 1.80 1.70 3ci1A1 ARG 167 HG2 -0.32 -0.08 0.06 -0.04 1.67 1.29 3ci1A1 ARG 167 HG3 -0.88 0.16 0.06 -0.04 1.67 0.97 3ci1A1 ARG 167 HD2 -0.23 -0.07 -0.01 -0.04 3.22 2.88 3ci1A1 ARG 167 HD3 -0.17 0.05 -0.01 -0.04 3.22 3.05 3ci1A1 TYR 168 H -0.08 0.47 -0.24 -0.55 8.29 7.88 3ci1A1 TYR 168 HA -0.17 0.05 0.46 -0.75 4.56 4.14 3ci1A1 TYR 168 HB2 -0.53 0.11 0.14 -0.04 3.06 2.73 3ci1A1 TYR 168 HB3 -0.56 0.07 0.19 -0.04 2.98 2.63 3ci1A1 TYR 168 HD2 -0.61 0.02 0.00 -0.04 7.15 6.52 3ci1A1 TYR 168 HE2 -0.15 -0.01 -0.06 -0.04 6.85 6.59 3ci1A1 ALA 169 H -0.11 0.67 -0.11 -0.55 8.40 8.31 3ci1A1 ALA 169 HA -0.21 -0.02 0.34 -0.75 4.34 3.70 3ci1A1 ALA 169 HB3 -0.07 -0.00 0.05 -0.04 1.41 1.34 3ci1A1 ASN 170 H -0.06 0.54 -0.09 -0.55 8.53 8.38 3ci1A1 ASN 170 HA -0.05 -0.16 0.51 -0.75 4.76 4.31 3ci1A1 ASN 170 HB2 -0.01 0.15 0.24 -0.04 2.88 3.21 3ci1A1 ASN 170 HB3 0.00 0.31 0.07 -0.04 2.79 3.13 3ci1A1 ASN 170 HD21 0.04 0.35 0.30 -0.04 7.03 7.68 3ci1A1 ASN 170 HD22 0.03 -0.01 0.05 -0.04 7.74 7.77 3ci1A1 TYR 171 H 0.08 0.60 -0.05 -0.55 8.29 8.37 3ci1A1 TYR 171 HA -0.05 -0.01 0.48 -0.75 4.56 4.22 3ci1A1 TYR 171 HB2 -0.01 -0.02 0.14 -0.04 3.06 3.13 3ci1A1 TYR 171 HB3 -0.05 0.10 0.24 -0.04 2.98 3.23 3ci1A1 TYR 171 HD2 -0.12 0.02 -0.05 -0.04 7.15 6.97 3ci1A1 TYR 171 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 3ci1A1 LEU 172 H -0.12 0.66 -0.08 -0.55 8.37 8.28 3ci1A1 LEU 172 HA -0.23 0.03 0.46 -0.75 4.35 3.85 3ci1A1 LEU 172 HB2 -0.22 0.05 0.13 -0.04 1.64 1.56 3ci1A1 LEU 172 HB3 -0.13 0.07 0.05 -0.04 1.64 1.59 3ci1A1 LEU 172 HG -0.81 0.11 0.02 -0.04 1.64 0.92 3ci1A1 LEU 172 HD13 -0.50 -0.05 -0.02 -0.04 0.93 0.32 3ci1A1 LEU 172 HD23 -0.15 0.01 0.06 -0.04 0.89 0.77 3ci1A1 GLU 173 H -0.13 0.37 -0.25 -0.55 8.60 8.04 3ci1A1 GLU 173 HA -0.17 0.20 1.01 -0.75 4.29 4.58 3ci1A1 GLU 173 HB2 -0.15 -0.03 0.10 -0.04 2.09 1.97 3ci1A1 GLU 173 HB3 -0.27 -0.03 0.17 -0.04 1.99 1.83 3ci1A1 GLU 173 HG2 -0.43 0.01 -0.04 -0.04 2.34 1.84 3ci1A1 GLU 173 HG3 -0.14 0.05 -0.15 -0.04 2.34 2.06 3ci1A1 GLN 174 H -0.18 0.48 -0.24 -0.55 8.47 7.98 3ci1A1 GLN 174 HA -0.12 0.03 0.32 -0.75 4.36 3.83 3ci1A1 GLN 174 HB2 -0.09 0.06 0.03 -0.04 2.15 2.11 3ci1A1 GLN 174 HB3 -0.08 -0.08 0.19 -0.04 2.02 2.01 3ci1A1 GLN 174 HG2 -0.23 0.05 0.09 -0.04 2.40 2.27 3ci1A1 GLN 174 HG3 -0.18 0.04 -0.16 -0.04 2.39 2.05 3ci1A1 GLN 174 HE21 -0.09 -0.07 0.01 -0.04 6.97 6.78 3ci1A1 GLN 174 HE22 -0.20 0.08 0.01 -0.04 7.69 7.53 3ci1A1 GLN 175 H -0.07 0.55 -0.11 -0.55 8.47 8.30 3ci1A1 GLN 175 HA -0.03 0.17 0.77 -0.75 4.36 4.51 3ci1A1 GLN 175 HB2 -0.05 -0.00 0.02 -0.04 2.15 2.07 3ci1A1 GLN 175 HB3 -0.04 -0.08 0.17 -0.04 2.02 2.03 3ci1A1 GLN 175 HG2 -0.01 -0.34 -0.00 -0.04 2.40 2.01 3ci1A1 GLN 175 HG3 -0.00 0.18 -0.32 -0.04 2.39 2.20 3ci1A1 GLN 175 HE21 -0.00 -0.09 0.00 -0.04 6.97 6.84 3ci1A1 GLN 175 HE22 0.00 0.49 -0.03 -0.04 7.69 8.11 3ci1A1 PRO 176 HA 0.02 0.05 0.51 -0.51 4.44 4.50 3ci1A1 PRO 176 HB2 0.02 0.12 -0.10 -0.04 2.28 2.28 3ci1A1 PRO 176 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 3ci1A1 PRO 176 HG2 0.01 -0.03 0.04 -0.04 2.03 2.00 3ci1A1 PRO 176 HG3 0.00 0.03 0.06 -0.04 2.03 2.07 3ci1A1 PRO 176 HD2 -0.01 0.02 0.23 -0.04 3.68 3.88 3ci1A1 PRO 176 HD3 -0.01 0.26 0.11 -0.04 3.65 3.97 3ci1A1 ASP 177 H 0.04 0.12 0.16 -0.55 8.40 8.17 3ci1A1 ASP 177 HA 0.04 0.10 0.70 -0.75 4.63 4.71 3ci1A1 ASP 177 HB2 0.06 0.01 0.10 -0.04 2.71 2.84 3ci1A1 ASP 177 HB3 0.08 0.01 -0.02 -0.04 2.70 2.72 3ci1A1 MET 178 H 0.05 0.19 0.15 -0.55 8.47 8.31 3ci1A1 MET 178 HA 0.05 0.19 0.87 -0.75 4.52 4.87 3ci1A1 MET 178 HB2 0.04 -0.06 0.05 -0.04 2.15 2.15 3ci1A1 MET 178 HB3 0.05 0.04 0.02 -0.04 2.03 2.10 3ci1A1 MET 178 HG2 0.03 0.07 -0.16 -0.04 2.63 2.52 3ci1A1 MET 178 HG3 0.02 -0.02 -0.05 -0.04 2.56 2.48 3ci1A1 MET 178 HE3 0.02 -0.01 0.00 -0.04 2.10 2.08 3ci1A1 LEU 179 H 0.07 0.15 0.11 -0.55 8.37 8.15 3ci1A1 LEU 179 HA 0.14 0.00 0.78 -0.75 4.35 4.52 3ci1A1 LEU 179 HB2 0.06 0.00 0.00 -0.04 1.64 1.66 3ci1A1 LEU 179 HB3 0.08 0.00 -0.06 -0.04 1.64 1.62 3ci1A1 LEU 179 HG 0.06 0.00 -0.04 -0.04 1.64 1.62 3ci1A1 LEU 179 HD13 0.12 0.01 -0.19 -0.04 0.93 0.83 3ci1A1 LEU 179 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 3ci1A1 TYR 180 H 0.27 0.81 0.16 -0.55 8.29 8.98 3ci1A1 TYR 180 HA 0.04 0.05 0.61 -0.75 4.56 4.51 3ci1A1 TYR 180 HB2 0.08 0.07 -0.09 -0.04 3.06 3.07 3ci1A1 TYR 180 HB3 0.15 0.05 0.12 -0.04 2.98 3.26 3ci1A1 TYR 180 HD2 0.13 -0.00 0.00 -0.04 7.15 7.24 3ci1A1 TYR 180 HE2 0.04 0.06 -0.10 -0.04 6.85 6.82 3ci1A1 ARG 181 H 0.12 0.16 0.13 -0.55 8.46 8.32 3ci1A1 ARG 181 HA -0.07 0.11 0.16 -0.75 4.34 3.79 3ci1A1 ARG 181 HB2 -0.04 0.03 0.08 -0.04 1.90 1.93 3ci1A1 ARG 181 HB3 0.01 0.04 0.11 -0.04 1.80 1.92 3ci1A1 ARG 181 HG2 0.04 -0.10 0.06 -0.04 1.67 1.63 3ci1A1 ARG 181 HG3 -0.06 0.05 -0.20 -0.04 1.67 1.41 3ci1A1 ARG 181 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 3ci1A1 ARG 181 HD3 0.03 0.01 0.02 -0.04 3.22 3.25 3ci1A1 ASN 182 H -1.06 0.01 -0.26 -0.55 8.53 6.66 3ci1A1 ASN 182 HA -0.26 0.27 0.87 -0.75 4.76 4.88 3ci1A1 ASN 182 HB2 -0.46 -0.04 0.00 -0.04 2.88 2.35 3ci1A1 ASN 182 HB3 -0.16 0.02 0.13 -0.04 2.79 2.74 3ci1A1 ASN 182 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 3ci1A1 ASN 182 HD22 0.11 -0.01 -0.03 -0.04 7.74 7.77 3ci1A1 SER 183 H -0.54 0.40 -0.33 -0.55 8.46 7.45 3ci1A1 SER 183 HA 0.00 -0.03 0.36 -0.75 4.49 4.07 3ci1A1 SER 183 HB2 0.23 -0.06 0.15 -0.04 3.95 4.22 3ci1A1 SER 183 HB3 -0.02 0.07 0.12 -0.04 3.93 4.05 3ci1A1 LYS 184 H -0.01 0.06 0.18 -0.55 8.42 8.10 3ci1A1 LYS 184 HA -0.07 0.15 0.69 -0.75 4.32 4.34 3ci1A1 ASP 185 H -0.08 0.14 0.05 -0.55 8.40 7.96 3ci1A1 ASP 185 HA -0.12 0.09 0.43 -0.75 4.63 4.26 3ci1A1 ASP 185 HB2 -0.05 -0.02 0.17 -0.04 2.71 2.76 3ci1A1 ASP 185 HB3 -0.05 0.06 0.03 -0.04 2.70 2.70 3ci1A1 VAL 186 H -0.41 0.48 0.34 -0.55 8.24 8.10 3ci1A1 VAL 186 HA -0.27 0.14 0.63 -0.75 4.13 3.89 3ci1A1 VAL 186 HB -0.75 -0.03 0.01 -0.04 2.12 1.31 3ci1A1 VAL 186 HG13 -0.44 0.02 -0.13 -0.04 0.97 0.39 3ci1A1 VAL 186 HG23 -1.94 0.01 0.01 -0.04 0.95 -1.01 3ci1A1 PHE 187 H -0.22 0.42 0.11 -0.55 8.34 8.09 3ci1A1 PHE 187 HA -0.09 0.11 0.78 -0.75 4.62 4.67 3ci1A1 PHE 187 HB2 -0.05 0.04 0.14 -0.04 3.15 3.23 3ci1A1 PHE 187 HB3 -0.03 0.03 0.01 -0.04 3.06 3.02 3ci1A1 PHE 187 HD2 -0.06 0.01 -0.28 -0.04 7.28 6.91 3ci1A1 PHE 187 HE2 -0.01 0.04 -0.13 -0.04 7.38 7.24 3ci1A1 PHE 187 HZ 0.01 -0.05 -0.05 -0.04 7.32 7.19 3ci1A1 ARG 188 H 0.08 0.25 0.03 -0.55 8.46 8.27 3ci1A1 ARG 188 HA 0.04 0.23 0.59 -0.75 4.34 4.44 3ci1A1 ARG 188 HB2 0.01 -0.00 -0.03 -0.04 1.90 1.84 3ci1A1 ARG 188 HB3 0.01 -0.00 0.00 -0.04 1.80 1.77