============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 19 1.000 -2.795 15.625 55.467 -99.200 -91.000 PHE 28 1.000 5.952 24.537 61.891 -99.200 -91.000 TYR 53 0.840 6.756 15.769 64.916 -99.200 -91.000 TRP 54 1.040 11.552 12.622 67.967 -99.200 -91.000 TRP6 54 1.020 12.335 10.576 67.059 -99.200 -91.000 TRP 65 1.040 20.454 5.866 71.281 -99.200 -91.000 TRP6 65 1.020 19.604 5.623 69.101 -99.200 -91.000 TYR 69 0.840 8.749 13.660 78.608 -99.200 -91.000 PHE 72 1.000 13.146 15.740 72.503 -99.200 -91.000 TYR 73 0.840 8.893 16.125 74.623 -99.200 -91.000 HIS 74 0.900 8.457 20.661 79.286 -99.200 -91.000 TYR 77 0.840 18.949 25.796 75.385 -99.200 -91.000 PHE 78 1.000 17.447 19.132 72.528 -99.200 -91.000 PHE 84 1.000 6.923 20.829 58.615 -99.200 -91.000 TYR 85 0.840 -0.107 18.817 56.918 -99.200 -91.000 TYR 86 0.840 -1.137 8.621 59.273 -99.200 -91.000 PHE 101 1.000 5.176 19.560 54.156 -99.200 -91.000 TRP 105 1.040 5.621 23.813 52.996 -99.200 -91.000 TRP6 105 1.020 4.902 25.992 52.426 -99.200 -91.000 HIS 106 0.900 12.236 20.282 56.225 -99.200 -91.000 TYR 125 0.840 11.635 7.942 53.476 -99.200 -91.000 TYR 129 0.840 15.617 17.924 51.256 -99.200 -91.000 TYR 130 0.840 17.785 18.869 55.795 -99.200 -91.000 HIS 132 0.900 24.898 16.870 48.618 -99.200 -91.000 HIS 145 0.900 32.333 5.902 56.339 -99.200 -91.000 TYR 146 0.840 30.385 10.015 64.451 -99.200 -91.000 TYR 149 0.840 28.115 12.480 55.893 -99.200 -91.000 TYR 153 0.840 23.332 18.916 57.492 -99.200 -91.000 PHE 154 1.000 26.381 12.375 65.686 -99.200 -91.000 HIS 158 0.900 13.537 6.764 62.359 -99.200 -91.000 TRP 166 1.040 22.257 -1.310 62.172 -99.200 -91.000 TRP6 166 1.020 23.204 0.490 63.371 -99.200 -91.000 HIS 169 0.900 25.819 -2.844 61.983 -99.200 -91.000 TRP 171 1.040 30.337 0.270 63.932 -99.200 -91.000 TRP6 171 1.020 28.786 1.822 63.044 -99.200 -91.000 PHE 172 1.000 23.957 4.287 67.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ikbB1 ALA 0 HA 0.04 0.02 0.09 -0.75 4.34 3.74 3ikbB1 ALA 0 HB3 0.03 -0.02 -0.07 -0.04 1.41 1.32 3ikbB1 THR 2 HA 0.04 0.04 0.19 -0.75 4.39 3.91 3ikbB1 THR 2 HB 0.03 -0.02 0.09 -0.04 4.32 4.38 3ikbB1 THR 2 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.03 3ikbB1 SER 3 H 0.06 0.30 0.28 -0.55 8.46 8.55 3ikbB1 SER 3 HA 0.05 0.24 0.73 -0.75 4.49 4.75 3ikbB1 SER 3 HB2 0.04 -0.07 0.18 -0.04 3.95 4.06 3ikbB1 SER 3 HB3 0.04 0.15 -0.09 -0.04 3.93 3.98 3ikbB1 LEU 4 H 0.07 0.22 0.18 -0.55 8.37 8.30 3ikbB1 LEU 4 HA 0.14 0.15 0.46 -0.75 4.35 4.34 3ikbB1 LEU 4 HB2 0.08 -0.05 0.16 -0.04 1.64 1.79 3ikbB1 LEU 4 HB3 0.19 0.03 0.06 -0.04 1.64 1.88 3ikbB1 LEU 4 HG 0.09 0.00 0.11 -0.04 1.64 1.81 3ikbB1 LEU 4 HD13 0.09 0.05 0.05 -0.04 0.93 1.08 3ikbB1 LEU 4 HD23 0.21 0.03 -0.00 -0.04 0.89 1.09 3ikbB1 GLU 5 H 0.05 0.09 -0.07 -0.55 8.60 8.12 3ikbB1 GLU 5 HA 0.04 0.11 0.42 -0.75 4.29 4.11 3ikbB1 GLU 5 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 3ikbB1 GLU 5 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 3ikbB1 GLU 5 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 3ikbB1 GLU 5 HG3 0.02 0.03 -0.23 -0.04 2.34 2.13 3ikbB1 GLU 6 H 0.05 0.06 -0.23 -0.55 8.60 7.94 3ikbB1 GLU 6 HA 0.04 0.04 0.45 -0.75 4.29 4.06 3ikbB1 GLU 6 HB2 0.06 -0.00 0.25 -0.04 2.09 2.35 3ikbB1 GLU 6 HB3 0.06 0.23 0.10 -0.04 1.99 2.33 3ikbB1 GLU 6 HG2 0.04 0.04 0.03 -0.04 2.34 2.40 3ikbB1 GLU 6 HG3 0.04 -0.14 0.01 -0.04 2.34 2.21 3ikbB1 ILE 7 H 0.08 0.39 -0.23 -0.55 8.25 7.94 3ikbB1 ILE 7 HA 0.08 0.07 0.43 -0.75 4.18 4.00 3ikbB1 ILE 7 HB 0.09 0.05 0.13 -0.04 1.89 2.12 3ikbB1 ILE 7 HG12 0.14 -0.02 -0.10 -0.04 1.49 1.47 3ikbB1 ILE 7 HG13 0.09 0.11 -0.02 -0.04 1.21 1.36 3ikbB1 ILE 7 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.79 3ikbB1 ILE 7 HD13 0.08 -0.02 -0.32 -0.04 0.88 0.59 3ikbB1 THR 8 H 0.09 0.58 -0.08 -0.55 8.28 8.33 3ikbB1 THR 8 HA 0.08 -0.03 0.34 -0.75 4.39 4.02 3ikbB1 THR 8 HB 0.04 0.07 0.19 -0.04 4.32 4.58 3ikbB1 THR 8 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.14 3ikbB1 LYS 9 H 0.02 0.48 -0.13 -0.55 8.42 8.24 3ikbB1 LYS 9 HA 0.01 0.02 0.46 -0.75 4.32 4.05 3ikbB1 LYS 9 HB2 0.03 0.11 0.15 -0.04 1.87 2.12 3ikbB1 LYS 9 HB3 0.03 -0.05 0.03 -0.04 1.79 1.76 3ikbB1 LYS 9 HG2 0.02 0.14 0.09 -0.04 1.46 1.66 3ikbB1 LYS 9 HG3 0.02 -0.08 0.01 -0.04 1.46 1.37 3ikbB1 LYS 9 HD2 0.02 -0.06 0.00 -0.04 1.69 1.61 3ikbB1 LYS 9 HD3 0.02 0.03 0.05 -0.04 1.68 1.74 3ikbB1 LYS 9 HE2 0.02 0.01 -0.14 -0.04 2.99 2.83 3ikbB1 LYS 9 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 3ikbB1 ALA 10 H -0.02 0.44 -0.24 -0.55 8.40 8.04 3ikbB1 ALA 10 HA 0.06 -0.02 0.39 -0.75 4.34 4.01 3ikbB1 ALA 10 HB3 0.15 0.00 0.08 -0.04 1.41 1.61 3ikbB1 ILE 11 H -0.44 0.58 -0.15 -0.55 8.25 7.69 3ikbB1 ILE 11 HA -1.02 -0.08 0.28 -0.75 4.18 2.60 3ikbB1 ILE 11 HB -0.24 0.22 0.14 -0.04 1.89 1.96 3ikbB1 ILE 11 HG12 -2.72 -0.12 -0.03 -0.04 1.49 -1.42 3ikbB1 ILE 11 HG13 -1.36 0.18 -0.00 -0.04 1.21 -0.01 3ikbB1 ILE 11 HG23 0.04 -0.05 0.05 -0.04 0.93 0.93 3ikbB1 ILE 11 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.65 3ikbB1 ALA 13 HA 0.05 -0.12 0.27 -0.75 4.34 3.78 3ikbB1 ALA 13 HB3 0.06 -0.01 0.09 -0.04 1.41 1.50 3ikbB1 ASP 14 H 0.10 0.53 -1.43 -0.55 8.40 7.05 3ikbB1 ASP 14 HA 0.15 0.00 0.46 -0.75 4.63 4.49 3ikbB1 ASP 14 HB2 0.41 0.00 0.10 -0.04 2.71 3.18 3ikbB1 ASP 14 HB3 0.26 0.00 0.17 -0.04 2.70 3.09 3ikbB1 SER 15 H 0.09 0.19 0.22 -0.55 8.46 8.41 3ikbB1 SER 15 HA 0.05 0.11 0.36 -0.75 4.49 4.26 3ikbB1 SER 15 HB2 0.03 -0.00 0.12 -0.04 3.95 4.05 3ikbB1 SER 15 HB3 0.04 0.07 0.17 -0.04 3.93 4.17 3ikbB1 GLN 16 H 0.11 0.07 -0.30 -0.55 8.47 7.81 3ikbB1 GLN 16 HA 0.07 0.04 0.42 -0.75 4.36 4.14 3ikbB1 GLN 16 HB2 0.13 -0.02 0.07 -0.04 2.15 2.29 3ikbB1 GLN 16 HB3 0.23 0.07 -0.01 -0.04 2.02 2.27 3ikbB1 GLN 16 HG2 0.17 0.00 -0.09 -0.04 2.40 2.44 3ikbB1 GLN 16 HG3 0.10 -0.02 0.08 -0.04 2.39 2.50 3ikbB1 GLN 16 HE21 0.11 0.29 -0.08 -0.04 6.97 7.25 3ikbB1 GLN 16 HE22 0.08 -0.07 -0.01 -0.04 7.69 7.65 3ikbB1 ASN 17 H 0.11 0.60 -0.29 -0.55 8.53 8.40 3ikbB1 ASN 17 HA 0.10 0.14 0.87 -0.75 4.76 5.12 3ikbB1 ASN 17 HB2 0.08 0.29 0.06 -0.04 2.88 3.27 3ikbB1 ASN 17 HB3 -0.30 -0.07 0.11 -0.04 2.79 2.48 3ikbB1 ASN 17 HD21 0.48 -0.11 -0.00 -0.04 7.03 7.36 3ikbB1 ASN 17 HD22 0.19 0.65 0.14 -0.04 7.74 8.68 3ikbB1 LYS 18 H 0.04 0.44 -0.27 -0.55 8.42 8.07 3ikbB1 LYS 18 HA 0.04 0.10 0.26 -0.75 4.32 3.96 3ikbB1 LYS 18 HB2 0.01 -0.01 0.05 -0.04 1.87 1.89 3ikbB1 LYS 18 HB3 0.02 0.09 0.15 -0.04 1.79 2.01 3ikbB1 LYS 18 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 3ikbB1 LYS 18 HG3 -0.03 -0.15 -0.01 -0.04 1.46 1.23 3ikbB1 LYS 18 HD2 -0.03 -0.03 -0.30 -0.04 1.69 1.29 3ikbB1 LYS 18 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.56 3ikbB1 LYS 18 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 3ikbB1 LYS 18 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3ikbB1 VAL 19 H -0.09 0.16 -0.22 -0.55 8.24 7.54 3ikbB1 VAL 19 HA -0.11 0.06 0.36 -0.75 4.13 3.69 3ikbB1 VAL 19 HB -0.39 0.02 0.04 -0.04 2.12 1.75 3ikbB1 VAL 19 HG13 -0.28 0.01 -0.09 -0.04 0.97 0.56 3ikbB1 VAL 19 HG23 -0.12 0.00 0.01 -0.04 0.95 0.81 3ikbB1 PHE 20 H -0.14 0.14 -0.30 -0.55 8.34 7.49 3ikbB1 PHE 20 HA -0.00 0.02 0.44 -0.75 4.62 4.33 3ikbB1 PHE 20 HB2 -0.29 0.18 0.09 -0.04 3.15 3.09 3ikbB1 PHE 20 HB3 0.09 0.09 -0.11 -0.04 3.06 3.09 3ikbB1 PHE 20 HD2 -0.20 0.01 0.00 -0.04 7.28 7.05 3ikbB1 PHE 20 HE2 -0.09 0.01 -0.03 -0.04 7.38 7.23 3ikbB1 PHE 20 HZ -0.10 0.12 -0.13 -0.04 7.32 7.16 3ikbB1 THR 21 H 0.12 0.54 -0.04 -0.55 8.28 8.36 3ikbB1 THR 21 HA 0.12 0.13 0.41 -0.75 4.39 4.30 3ikbB1 THR 21 HB 0.06 -0.02 0.09 -0.04 4.32 4.41 3ikbB1 THR 21 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.13 3ikbB1 GLU 22 H 0.02 0.63 -0.15 -0.55 8.60 8.56 3ikbB1 GLU 22 HA 0.02 0.02 0.31 -0.75 4.29 3.89 3ikbB1 GLU 22 HB2 -0.02 0.07 0.07 -0.04 2.09 2.18 3ikbB1 GLU 22 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.94 3ikbB1 GLU 22 HG2 0.01 0.21 0.07 -0.04 2.34 2.58 3ikbB1 GLU 22 HG3 -0.01 -0.09 -0.01 -0.04 2.34 2.19 3ikbB1 LYS 23 H 0.03 0.30 -0.59 -0.55 8.42 7.61 3ikbB1 LYS 23 HA 0.01 0.07 0.72 -0.75 4.32 4.37 3ikbB1 LYS 23 HB2 0.03 0.12 0.17 -0.04 1.87 2.15 3ikbB1 LYS 23 HB3 0.04 -0.09 0.17 -0.04 1.79 1.87 3ikbB1 LYS 23 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.37 3ikbB1 LYS 23 HG3 -0.05 0.09 -0.00 -0.04 1.46 1.46 3ikbB1 LYS 23 HD2 -0.12 0.01 -0.05 -0.04 1.69 1.49 3ikbB1 LYS 23 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 3ikbB1 LYS 23 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 3ikbB1 LYS 23 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 3ikbB1 ASN 24 H 0.06 0.55 -0.28 -0.55 8.53 8.31 3ikbB1 ASN 24 HA 0.05 0.06 0.30 -0.75 4.76 4.41 3ikbB1 ASN 24 HB2 0.03 -0.06 -0.34 -0.04 2.88 2.47 3ikbB1 ASN 24 HB3 0.03 0.07 0.14 -0.04 2.79 2.98 3ikbB1 ASN 24 HD21 0.01 -0.06 0.04 -0.04 7.03 6.98 3ikbB1 ASN 24 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 3ikbB1 ILE 25 H 0.14 0.50 -0.19 -0.55 8.25 8.15 3ikbB1 ILE 25 HA 0.10 0.11 0.80 -0.75 4.18 4.43 3ikbB1 ILE 25 HB 0.36 -0.05 0.00 -0.04 1.89 2.16 3ikbB1 ILE 25 HG12 0.12 0.00 -0.07 -0.04 1.49 1.51 3ikbB1 ILE 25 HG13 0.13 0.18 -0.27 -0.04 1.21 1.20 3ikbB1 ILE 25 HG23 0.24 -0.00 -0.14 -0.04 0.93 0.99 3ikbB1 ILE 25 HD13 0.23 -0.04 -0.02 -0.04 0.88 1.00 3ikbB1 GLU 26 H 0.04 0.15 0.12 -0.55 8.60 8.36 3ikbB1 GLU 26 HA 0.10 0.16 0.59 -0.75 4.29 4.39 3ikbB1 GLU 26 HB2 -0.05 -0.02 0.02 -0.04 2.09 2.00 3ikbB1 GLU 26 HB3 -0.04 0.08 0.04 -0.04 1.99 2.03 3ikbB1 GLU 26 HG2 0.03 0.03 -0.14 -0.04 2.34 2.22 3ikbB1 GLU 26 HG3 0.02 0.01 -0.12 -0.04 2.34 2.20 3ikbB1 PRO 27 HA -1.03 0.08 0.46 -0.51 4.44 3.44 3ikbB1 PRO 27 HB2 0.30 0.02 -0.11 -0.04 2.28 2.45 3ikbB1 PRO 27 HB3 -0.08 -0.03 0.04 -0.04 2.02 1.91 3ikbB1 PRO 27 HG2 0.08 -0.00 0.07 -0.04 2.03 2.13 3ikbB1 PRO 27 HG3 0.11 0.08 0.09 -0.04 2.03 2.26 3ikbB1 PRO 27 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 3ikbB1 PRO 27 HD3 0.16 0.16 0.14 -0.04 3.65 4.06 3ikbB1 LEU 28 H -0.20 0.60 0.31 -0.55 8.37 8.53 3ikbB1 LEU 28 HA -0.25 0.17 0.92 -0.75 4.35 4.44 3ikbB1 LEU 28 HB2 -0.21 0.06 0.01 -0.04 1.64 1.45 3ikbB1 LEU 28 HB3 -0.11 0.00 0.13 -0.04 1.64 1.61 3ikbB1 LEU 28 HG -0.39 -0.05 -0.41 -0.04 1.64 0.75 3ikbB1 LEU 28 HD13 -0.25 0.04 -0.09 -0.04 0.93 0.59 3ikbB1 LEU 28 HD23 -0.67 -0.04 -0.30 -0.04 0.89 -0.17 3ikbB1 PHE 29 H -0.49 0.36 0.15 -0.55 8.34 7.81 3ikbB1 PHE 29 HA -0.06 0.14 0.57 -0.75 4.62 4.51 3ikbB1 PHE 29 HB2 -0.54 0.05 0.07 -0.04 3.15 2.69 3ikbB1 PHE 29 HB3 -1.58 0.06 -0.13 -0.04 3.06 1.37 3ikbB1 PHE 29 HD2 -0.37 -0.03 -0.39 -0.04 7.28 6.46 3ikbB1 PHE 29 HE2 -0.06 -0.00 -0.10 -0.04 7.38 7.18 3ikbB1 PHE 29 HZ -0.04 0.01 -0.04 -0.04 7.32 7.21 3ikbB1 ALA 30 H 0.13 0.68 0.28 -0.55 8.40 8.94 3ikbB1 ALA 30 HA -0.04 0.16 0.99 -0.75 4.34 4.70 3ikbB1 ALA 30 HB3 0.08 -0.02 0.14 -0.04 1.41 1.58 3ikbB1 ALA 31 H 0.03 0.15 0.00 -0.55 8.40 8.04 3ikbB1 ALA 31 HA 0.07 0.20 0.85 -0.75 4.34 4.70 3ikbB1 ALA 31 HB3 0.20 0.02 -0.08 -0.04 1.41 1.50 3ikbB1 PRO 32 HA 0.01 -0.00 0.50 -0.51 4.44 4.44 3ikbB1 PRO 32 HB2 -0.02 0.06 -0.01 -0.04 2.28 2.27 3ikbB1 PRO 32 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 3ikbB1 PRO 32 HG2 -0.01 0.05 -0.25 -0.04 2.03 1.77 3ikbB1 PRO 32 HG3 -0.02 0.09 -0.07 -0.04 2.03 1.99 3ikbB1 PRO 32 HD2 0.02 0.15 -0.08 -0.04 3.68 3.72 3ikbB1 PRO 32 HD3 0.01 0.02 -0.12 -0.04 3.65 3.52 3ikbB1 LYS 33 H 0.01 0.07 0.24 -0.55 8.42 8.19 3ikbB1 LYS 33 HA 0.03 0.27 0.35 -0.75 4.32 4.21 3ikbB1 LYS 33 HB2 0.02 0.08 0.19 -0.04 1.87 2.12 3ikbB1 LYS 33 HB3 0.02 -0.02 0.22 -0.04 1.79 1.97 3ikbB1 LYS 33 HG2 0.01 -0.10 0.13 -0.04 1.46 1.46 3ikbB1 LYS 33 HG3 0.01 0.06 -0.14 -0.04 1.46 1.34 3ikbB1 LYS 33 HD2 0.01 0.04 0.04 -0.04 1.69 1.75 3ikbB1 LYS 33 HD3 0.01 -0.03 0.08 -0.04 1.68 1.69 3ikbB1 LYS 33 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3ikbB1 LYS 33 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 3ikbB1 THR 34 H 0.00 -0.05 -0.38 -0.55 8.28 7.30 3ikbB1 THR 34 HA 0.04 0.10 0.53 -0.75 4.39 4.31 3ikbB1 THR 34 HB 0.05 0.02 0.05 -0.04 4.32 4.39 3ikbB1 THR 34 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.14 3ikbB1 ALA 35 H 0.01 0.43 -0.43 -0.55 8.40 7.86 3ikbB1 ALA 35 HA -0.00 -0.06 0.04 -0.75 4.34 3.57 3ikbB1 ALA 35 HB3 -0.01 -0.02 -0.18 -0.04 1.41 1.15 3ikbB1 ARG 36 H -0.11 0.41 0.33 -0.55 8.46 8.53 3ikbB1 ARG 36 HA -0.08 0.37 0.62 -0.75 4.34 4.50 3ikbB1 ARG 36 HB2 -0.29 -0.07 0.05 -0.04 1.90 1.55 3ikbB1 ARG 36 HB3 -0.19 -0.06 0.11 -0.04 1.80 1.62 3ikbB1 ARG 36 HG2 -0.10 0.13 -0.06 -0.04 1.67 1.60 3ikbB1 ARG 36 HG3 -0.05 0.13 -0.07 -0.04 1.67 1.63 3ikbB1 ARG 36 HD2 -0.70 -0.08 -0.07 -0.04 3.22 2.32 3ikbB1 ARG 36 HD3 -0.27 0.05 -0.02 -0.04 3.22 2.94 3ikbB1 ILE 37 H -0.24 0.51 0.34 -0.55 8.25 8.31 3ikbB1 ILE 37 HA -0.09 0.32 1.03 -0.75 4.18 4.69 3ikbB1 ILE 37 HB -0.49 -0.04 0.10 -0.04 1.89 1.41 3ikbB1 ILE 37 HG12 -0.10 0.03 -0.05 -0.04 1.49 1.33 3ikbB1 ILE 37 HG13 -0.25 -0.03 -0.57 -0.04 1.21 0.32 3ikbB1 ILE 37 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.74 3ikbB1 ILE 37 HD13 -0.33 -0.01 -0.08 -0.04 0.88 0.42 3ikbB1 ASN 38 H -0.02 0.66 0.37 -0.55 8.53 8.99 3ikbB1 ASN 38 HA 0.01 0.13 0.90 -0.75 4.76 5.05 3ikbB1 ASN 38 HB2 -0.01 0.06 -0.05 -0.04 2.88 2.84 3ikbB1 ASN 38 HB3 -0.01 -0.01 0.16 -0.04 2.79 2.88 3ikbB1 ASN 38 HD21 -0.03 0.02 -0.12 -0.04 7.03 6.86 3ikbB1 ASN 38 HD22 -0.02 0.02 -0.09 -0.04 7.74 7.60 3ikbB1 ILE 39 H 0.07 0.78 0.28 -0.55 8.25 8.82 3ikbB1 ILE 39 HA 0.07 0.17 0.94 -0.75 4.18 4.61 3ikbB1 ILE 39 HB 0.16 -0.03 0.20 -0.04 1.89 2.18 3ikbB1 ILE 39 HG12 0.06 0.01 -0.14 -0.04 1.49 1.38 3ikbB1 ILE 39 HG13 0.13 0.12 -0.13 -0.04 1.21 1.29 3ikbB1 ILE 39 HG23 0.01 -0.04 -0.18 -0.04 0.93 0.68 3ikbB1 ILE 39 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.70 3ikbB1 VAL 40 H 0.09 0.84 0.26 -0.55 8.24 8.87 3ikbB1 VAL 40 HA 0.12 0.13 0.76 -0.75 4.13 4.39 3ikbB1 VAL 40 HB 0.08 -0.07 0.19 -0.04 2.12 2.28 3ikbB1 VAL 40 HG13 0.34 0.04 0.02 -0.04 0.97 1.33 3ikbB1 VAL 40 HG23 -0.09 0.05 -0.14 -0.04 0.95 0.73 3ikbB1 GLY 41 H 0.16 0.15 -0.06 -0.55 8.43 8.13 3ikbB1 GLY 41 HA2 0.22 0.29 0.86 -0.51 4.01 4.87 3ikbB1 GLY 41 HA3 0.26 -0.10 0.33 -0.51 4.01 3.99 3ikbB1 GLN 42 H 0.19 0.01 0.13 -0.55 8.47 8.26 3ikbB1 GLN 42 HA 0.14 0.13 0.60 -0.75 4.36 4.48 3ikbB1 GLN 42 HB2 0.26 -0.10 0.13 -0.04 2.15 2.40 3ikbB1 GLN 42 HB3 0.09 -0.06 0.24 -0.04 2.02 2.25 3ikbB1 GLN 42 HG2 -0.04 0.14 -0.08 -0.04 2.40 2.38 3ikbB1 GLN 42 HG3 -0.10 0.02 0.06 -0.04 2.39 2.33 3ikbB1 GLN 42 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.90 3ikbB1 GLN 42 HE22 -0.05 0.16 -0.07 -0.04 7.69 7.69 3ikbB1 ALA 43 H 0.01 0.09 0.18 -0.55 8.40 8.14 3ikbB1 ALA 43 HA 0.07 0.47 0.58 -0.75 4.34 4.71 3ikbB1 ALA 43 HB3 -0.00 0.06 -0.03 -0.04 1.41 1.39 3ikbB1 PRO 44 HA 0.11 -0.07 0.63 -0.51 4.44 4.60 3ikbB1 PRO 44 HB2 -0.03 0.03 -0.15 -0.04 2.28 2.09 3ikbB1 PRO 44 HB3 -0.04 0.05 -0.09 -0.04 2.02 1.89 3ikbB1 PRO 44 HG2 0.09 -0.12 -0.45 -0.04 2.03 1.50 3ikbB1 PRO 44 HG3 0.04 0.25 -0.27 -0.04 2.03 2.01 3ikbB1 PRO 44 HD2 0.09 0.31 -0.22 -0.04 3.68 3.82 3ikbB1 PRO 44 HD3 0.27 0.32 -0.00 -0.04 3.65 4.20 3ikbB1 GLY 45 H -0.04 -0.01 0.16 -0.55 8.43 7.98 3ikbB1 GLY 45 HA2 0.05 0.27 0.77 -0.51 4.01 4.58 3ikbB1 GLY 45 HA3 -0.10 -0.05 0.39 -0.51 4.01 3.75 3ikbB1 ILE 46 H -0.50 0.17 0.14 -0.55 8.25 7.50 3ikbB1 ILE 46 HA -0.52 0.18 0.36 -0.75 4.18 3.45 3ikbB1 ILE 46 HB -0.26 -0.08 0.14 -0.04 1.89 1.65 3ikbB1 ILE 46 HG12 -0.50 0.10 0.03 -0.04 1.49 1.09 3ikbB1 ILE 46 HG13 -1.19 -0.09 0.08 -0.04 1.21 -0.03 3ikbB1 ILE 46 HG23 -0.14 0.04 -0.13 -0.04 0.93 0.65 3ikbB1 ILE 46 HD13 -0.09 0.01 0.01 -0.04 0.88 0.77 3ikbB1 LYS 47 H -0.16 0.03 -0.08 -0.55 8.42 7.64 3ikbB1 LYS 47 HA -0.10 0.19 0.45 -0.75 4.32 4.11 3ikbB1 LYS 47 HB2 -0.09 -0.08 0.07 -0.04 1.87 1.73 3ikbB1 LYS 47 HB3 -0.07 0.10 0.05 -0.04 1.79 1.82 3ikbB1 LYS 47 HG2 -0.08 0.09 -0.00 -0.04 1.46 1.43 3ikbB1 LYS 47 HG3 -0.09 -0.08 0.04 -0.04 1.46 1.30 3ikbB1 LYS 47 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.56 3ikbB1 LYS 47 HD3 -0.05 0.06 0.02 -0.04 1.68 1.67 3ikbB1 LYS 47 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 3ikbB1 LYS 47 HE3 -0.05 0.05 0.00 -0.04 2.99 2.95 3ikbB1 ALA 48 H -0.13 -0.04 -0.25 -0.55 8.40 7.44 3ikbB1 ALA 48 HA -0.15 0.14 0.61 -0.75 4.34 4.18 3ikbB1 ALA 48 HB3 -0.20 -0.00 0.07 -0.04 1.41 1.24 3ikbB1 GLN 49 H -0.13 0.45 -0.16 -0.55 8.47 8.08 3ikbB1 GLN 49 HA -0.10 0.09 0.43 -0.75 4.36 4.02 3ikbB1 GLN 49 HB2 -0.00 -0.06 0.04 -0.04 2.15 2.09 3ikbB1 GLN 49 HB3 -0.09 0.09 0.17 -0.04 2.02 2.14 3ikbB1 GLN 49 HG2 0.01 0.06 -0.20 -0.04 2.40 2.23 3ikbB1 GLN 49 HG3 0.05 0.04 0.05 -0.04 2.39 2.49 3ikbB1 GLN 49 HE21 0.41 0.00 -0.01 -0.04 6.97 7.33 3ikbB1 GLN 49 HE22 0.27 -0.00 0.01 -0.04 7.69 7.93 3ikbB1 GLU 50 H -0.10 0.18 -0.43 -0.55 8.60 7.70 3ikbB1 GLU 50 HA -0.05 0.14 0.44 -0.75 4.29 4.06 3ikbB1 GLU 50 HB2 -0.07 0.00 0.10 -0.04 2.09 2.08 3ikbB1 GLU 50 HB3 -0.07 0.02 0.10 -0.04 1.99 2.00 3ikbB1 GLU 50 HG2 -0.04 -0.07 -0.01 -0.04 2.34 2.17 3ikbB1 GLU 50 HG3 -0.04 0.04 -0.04 -0.04 2.34 2.25 3ikbB1 SER 51 H -0.10 0.36 0.05 -0.55 8.46 8.22 3ikbB1 SER 51 HA -0.07 0.09 0.44 -0.75 4.49 4.20 3ikbB1 SER 51 HB2 -0.07 -0.03 0.10 -0.04 3.95 3.91 3ikbB1 SER 51 HB3 -0.07 -0.01 0.15 -0.04 3.93 3.96 3ikbB1 ARG 52 H -0.14 0.40 -0.36 -0.55 8.46 7.80 3ikbB1 ARG 52 HA -0.21 0.06 0.21 -0.75 4.34 3.65 3ikbB1 ARG 52 HB2 -0.10 0.07 0.26 -0.04 1.90 2.08 3ikbB1 ARG 52 HB3 -0.14 -0.04 0.16 -0.04 1.80 1.74 3ikbB1 ARG 52 HG2 -0.09 0.08 -0.59 -0.04 1.67 1.03 3ikbB1 ARG 52 HG3 -0.08 -0.06 -0.06 -0.04 1.67 1.43 3ikbB1 ARG 52 HD2 -0.12 0.12 -0.09 -0.04 3.22 3.09 3ikbB1 ARG 52 HD3 -0.07 0.01 0.01 -0.04 3.22 3.12 3ikbB1 LEU 53 H -0.20 0.13 -0.12 -0.55 8.37 7.64 3ikbB1 LEU 53 HA -0.07 0.21 0.78 -0.75 4.35 4.51 3ikbB1 LEU 53 HB2 -0.08 -0.12 -0.09 -0.04 1.64 1.32 3ikbB1 LEU 53 HB3 0.01 0.02 -0.11 -0.04 1.64 1.51 3ikbB1 LEU 53 HG -0.09 0.21 -0.39 -0.04 1.64 1.34 3ikbB1 LEU 53 HD13 -0.18 -0.03 -0.06 -0.04 0.93 0.62 3ikbB1 LEU 53 HD23 -0.03 0.04 0.03 -0.04 0.89 0.89 3ikbB1 TYR 54 H 0.20 0.27 0.07 -0.55 8.29 8.28 3ikbB1 TYR 54 HA -0.12 0.05 0.81 -0.75 4.56 4.56 3ikbB1 TYR 54 HB2 0.21 0.10 0.01 -0.04 3.06 3.34 3ikbB1 TYR 54 HB3 -0.26 -0.07 -0.04 -0.04 2.98 2.58 3ikbB1 TYR 54 HD2 -0.11 -0.07 -0.08 -0.04 7.15 6.85 3ikbB1 TYR 54 HE2 -0.05 0.01 -0.28 -0.04 6.85 6.49 3ikbB1 TRP 55 H -0.27 0.10 0.07 -0.55 7.97 7.31 3ikbB1 TRP 55 HA 0.03 -0.14 0.28 -0.75 4.62 4.04 3ikbB1 TRP 55 HB2 -0.02 0.31 -0.20 -0.04 3.23 3.28 3ikbB1 TRP 55 HB3 -0.26 -0.09 0.17 -0.04 3.23 3.02 3ikbB1 TRP 55 HD1 0.29 0.13 -0.26 -0.04 7.22 7.34 3ikbB1 TRP 55 HE1 0.03 0.09 -0.13 -0.04 10.20 10.15 3ikbB1 TRP 55 HE3 -0.07 -0.19 -0.13 -0.04 7.59 7.16 3ikbB1 TRP 55 HZ2 -0.01 0.04 -0.11 -0.04 7.44 7.32 3ikbB1 TRP 55 HZ3 0.00 -0.09 -0.13 -0.04 7.13 6.87 3ikbB1 TRP 55 HH2 -0.07 -0.02 -0.04 -0.04 7.19 7.02 3ikbB1 ASN 56 H 0.13 0.13 -0.63 -0.55 8.53 7.61 3ikbB1 ASN 56 HA 0.21 0.18 0.58 -0.75 4.76 4.98 3ikbB1 ASN 56 HB2 0.03 0.12 -0.13 -0.04 2.88 2.86 3ikbB1 ASN 56 HB3 0.01 -0.02 0.03 -0.04 2.79 2.76 3ikbB1 ASN 56 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 3ikbB1 ASN 56 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 3ikbB1 ASP 57 H 0.12 0.53 -0.15 -0.55 8.40 8.35 3ikbB1 ASP 57 HA 0.03 0.24 0.58 -0.75 4.63 4.73 3ikbB1 ASP 57 HB2 0.01 -0.10 0.10 -0.04 2.71 2.68 3ikbB1 ASP 57 HB3 0.01 0.26 -0.28 -0.04 2.70 2.65 3ikbB1 LYS 58 H 0.01 0.22 0.13 -0.55 8.42 8.23 3ikbB1 LYS 58 HA -0.01 0.00 0.35 -0.75 4.32 3.91 3ikbB1 LYS 58 HB2 -0.00 0.00 0.15 -0.04 1.87 1.98 3ikbB1 LYS 58 HB3 -0.01 0.00 0.02 -0.04 1.79 1.76 3ikbB1 LYS 58 HG2 -0.01 0.00 0.04 -0.04 1.46 1.44 3ikbB1 LYS 58 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 3ikbB1 LYS 58 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 3ikbB1 LYS 58 HD3 -0.01 0.06 0.01 -0.04 1.68 1.69 3ikbB1 LYS 58 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 3ikbB1 LYS 58 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.92 3ikbB1 SER 59 H 0.04 0.07 -0.15 -0.55 8.46 7.88 3ikbB1 SER 59 HA -0.01 0.00 0.43 -0.75 4.49 4.15 3ikbB1 SER 59 HB2 0.14 -0.09 0.01 -0.04 3.95 3.97 3ikbB1 SER 59 HB3 0.32 0.00 -0.10 -0.04 3.93 4.11 3ikbB1 GLY 60 H 0.18 0.03 -0.31 -0.55 8.43 7.79 3ikbB1 GLY 60 HA2 -0.01 0.04 0.45 -0.51 4.01 3.99 3ikbB1 GLY 60 HA3 0.17 0.40 0.41 -0.51 4.01 4.48 3ikbB1 ASP 61 H -0.03 0.29 -0.17 -0.55 8.40 7.94 3ikbB1 ASP 61 HA -0.11 0.11 0.46 -0.75 4.63 4.34 3ikbB1 ASP 61 HB2 -0.05 0.04 0.17 -0.04 2.71 2.82 3ikbB1 ASP 61 HB3 -0.06 0.03 0.00 -0.04 2.70 2.64 3ikbB1 ARG 62 H -0.20 0.37 -0.14 -0.55 8.46 7.94 3ikbB1 ARG 62 HA -0.31 0.00 0.51 -0.75 4.34 3.79 3ikbB1 ARG 62 HB2 -0.23 0.00 0.16 -0.04 1.90 1.79 3ikbB1 ARG 62 HB3 -0.49 0.00 0.22 -0.04 1.80 1.48 3ikbB1 ARG 62 HG2 -1.01 0.00 -0.06 -0.04 1.67 0.55 3ikbB1 ARG 62 HG3 -0.53 -0.00 0.04 -0.04 1.67 1.14 3ikbB1 ARG 62 HD2 -0.06 0.07 0.00 -0.04 3.22 3.19 3ikbB1 ARG 62 HD3 0.15 0.00 -0.04 -0.04 3.22 3.29 3ikbB1 LEU 63 H -0.53 0.45 -0.04 -0.55 8.37 7.70 3ikbB1 LEU 63 HA -0.79 0.00 0.41 -0.75 4.35 3.21 3ikbB1 LEU 63 HB2 -0.77 0.00 0.09 -0.04 1.64 0.91 3ikbB1 LEU 63 HB3 -0.73 0.00 0.15 -0.04 1.64 1.02 3ikbB1 LEU 63 HG -0.53 0.00 -0.31 -0.04 1.64 0.76 3ikbB1 LEU 63 HD13 -0.22 -0.01 -0.02 -0.04 0.93 0.64 3ikbB1 LEU 63 HD23 -1.53 0.02 -0.09 -0.04 0.89 -0.75 3ikbB1 ARG 64 H -0.44 0.56 -0.15 -0.55 8.46 7.87 3ikbB1 ARG 64 HA -0.30 0.05 0.44 -0.75 4.34 3.78 3ikbB1 ARG 64 HB2 -0.26 -0.04 0.16 -0.04 1.90 1.72 3ikbB1 ARG 64 HB3 -0.20 0.30 0.07 -0.04 1.80 1.93 3ikbB1 ARG 64 HG2 -0.64 0.01 -0.04 -0.04 1.67 0.97 3ikbB1 ARG 64 HG3 -0.90 -0.02 0.02 -0.04 1.67 0.73 3ikbB1 ARG 64 HD2 -0.23 -0.05 -0.27 -0.04 3.22 2.62 3ikbB1 ARG 64 HD3 -0.87 -0.02 -0.09 -0.04 3.22 2.20 3ikbB1 GLU 65 H -0.20 0.35 -0.16 -0.55 8.60 8.04 3ikbB1 GLU 65 HA -0.02 -0.00 0.45 -0.75 4.29 3.96 3ikbB1 GLU 65 HB2 -0.15 0.05 0.23 -0.04 2.09 2.18 3ikbB1 GLU 65 HB3 0.05 -0.03 -0.02 -0.04 1.99 1.95 3ikbB1 GLU 65 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 3ikbB1 GLU 65 HG3 -0.09 0.19 0.08 -0.04 2.34 2.48 3ikbB1 TRP 66 H -0.08 0.46 -0.11 -0.55 7.97 7.69 3ikbB1 TRP 66 HA -0.09 -0.04 0.17 -0.75 4.62 3.91 3ikbB1 TRP 66 HB2 -0.13 0.15 0.15 -0.04 3.23 3.36 3ikbB1 TRP 66 HB3 -0.14 -0.06 0.09 -0.04 3.23 3.08 3ikbB1 TRP 66 HD1 -0.02 0.01 -0.09 -0.04 7.22 7.08 3ikbB1 TRP 66 HE1 0.12 -0.04 -0.06 -0.04 10.20 10.18 3ikbB1 TRP 66 HE3 -0.02 0.07 -0.03 -0.04 7.59 7.57 3ikbB1 TRP 66 HZ2 0.15 -0.01 -0.11 -0.04 7.44 7.43 3ikbB1 TRP 66 HZ3 0.02 0.20 -0.08 -0.04 7.13 7.23 3ikbB1 TRP 66 HH2 -0.03 0.02 -0.42 -0.04 7.19 6.71 3ikbB1 GLY 68 HA2 0.02 -0.05 0.18 -0.51 4.01 3.64 3ikbB1 GLY 68 HA3 0.02 -0.09 0.37 -0.51 4.01 3.80 3ikbB1 VAL 69 H -0.03 0.58 0.24 -0.55 8.24 8.47 3ikbB1 VAL 69 HA 0.04 0.14 0.99 -0.75 4.13 4.54 3ikbB1 VAL 69 HB 0.05 -0.13 0.01 -0.04 2.12 2.00 3ikbB1 VAL 69 HG13 0.20 0.03 -0.20 -0.04 0.97 0.96 3ikbB1 VAL 69 HG23 -0.20 0.01 -0.06 -0.04 0.95 0.67 3ikbB1 ASP 70 H 0.05 0.10 0.10 -0.55 8.40 8.11 3ikbB1 ASP 70 HA 0.03 0.24 0.63 -0.75 4.63 4.77 3ikbB1 ASP 70 HB2 0.08 -0.11 0.18 -0.04 2.71 2.82 3ikbB1 ASP 70 HB3 0.05 0.14 0.07 -0.04 2.70 2.91 3ikbB1 TYR 71 H 0.19 0.16 0.14 -0.55 8.29 8.23 3ikbB1 TYR 71 HA 0.04 0.14 0.38 -0.75 4.56 4.36 3ikbB1 TYR 71 HB2 0.02 0.03 0.14 -0.04 3.06 3.21 3ikbB1 TYR 71 HB3 0.06 -0.03 0.13 -0.04 2.98 3.10 3ikbB1 TYR 71 HD2 0.08 -0.01 -0.13 -0.04 7.15 7.06 3ikbB1 TYR 71 HE2 -0.00 -0.00 -0.06 -0.04 6.85 6.74 3ikbB1 ASP 72 H 0.23 0.07 -0.09 -0.55 8.40 8.06 3ikbB1 ASP 72 HA 0.28 0.11 0.29 -0.75 4.63 4.56 3ikbB1 ASP 72 HB2 0.21 -0.00 0.08 -0.04 2.71 2.95 3ikbB1 ASP 72 HB3 0.15 -0.02 0.04 -0.04 2.70 2.82 3ikbB1 THR 73 H 0.10 0.00 -0.32 -0.55 8.28 7.51 3ikbB1 THR 73 HA 0.10 0.06 0.39 -0.75 4.39 4.18 3ikbB1 THR 73 HB 0.08 0.04 0.06 -0.04 4.32 4.47 3ikbB1 THR 73 HG23 0.24 0.04 -0.07 -0.04 1.22 1.38 3ikbB1 PHE 74 H 0.00 0.53 -0.22 -0.55 8.34 8.10 3ikbB1 PHE 74 HA -0.62 0.04 0.31 -0.75 4.62 3.59 3ikbB1 PHE 74 HB2 -0.53 0.08 -0.00 -0.04 3.15 2.66 3ikbB1 PHE 74 HB3 -0.67 0.04 0.09 -0.04 3.06 2.47 3ikbB1 PHE 74 HD2 -1.72 0.03 -0.17 -0.04 7.28 5.38 3ikbB1 PHE 74 HE2 -0.53 0.02 -0.13 -0.04 7.38 6.69 3ikbB1 PHE 74 HZ -0.27 -0.08 -0.14 -0.04 7.32 6.78 3ikbB1 TYR 75 H -0.19 0.46 -0.15 -0.55 8.29 7.86 3ikbB1 TYR 75 HA -0.23 0.15 0.57 -0.75 4.56 4.30 3ikbB1 TYR 75 HB2 -0.87 0.02 0.07 -0.04 3.06 2.24 3ikbB1 TYR 75 HB3 -0.47 -0.01 0.04 -0.04 2.98 2.49 3ikbB1 TYR 75 HD2 -0.58 0.07 0.02 -0.04 7.15 6.62 3ikbB1 TYR 75 HE2 -0.37 -0.03 -0.04 -0.04 6.85 6.36 3ikbB1 HIS 76 H -0.08 0.38 -0.09 -0.55 8.41 8.08 3ikbB1 HIS 76 HA 0.02 0.24 0.89 -0.75 4.63 5.03 3ikbB1 HIS 76 HB2 0.05 0.06 0.02 -0.04 3.26 3.36 3ikbB1 HIS 76 HB3 0.03 -0.02 0.08 -0.04 3.20 3.24 3ikbB1 HIS 76 HD2 0.06 0.14 -0.19 -0.04 6.97 6.94 3ikbB1 HIS 76 HE1 0.16 -0.06 -0.05 -0.04 7.75 7.76 3ikbB1 SER 77 H 0.02 0.44 0.10 -0.55 8.46 8.47 3ikbB1 SER 77 HA -0.09 0.07 0.41 -0.75 4.49 4.13 3ikbB1 SER 77 HB2 -0.16 0.05 0.10 -0.04 3.95 3.90 3ikbB1 SER 77 HB3 0.07 -0.10 0.19 -0.04 3.93 4.06 3ikbB1 GLY 78 H -0.08 0.10 -0.41 -0.55 8.43 7.50 3ikbB1 GLY 78 HA2 -0.08 0.03 0.17 -0.51 4.01 3.62 3ikbB1 GLY 78 HA3 -0.19 0.11 0.44 -0.51 4.01 3.86 3ikbB1 TYR 79 H -0.14 0.02 -0.34 -0.55 8.29 7.29 3ikbB1 TYR 79 HA -0.17 0.34 0.62 -0.75 4.56 4.59 3ikbB1 TYR 79 HB2 -0.33 -0.03 -0.02 -0.04 3.06 2.64 3ikbB1 TYR 79 HB3 -0.47 -0.05 0.07 -0.04 2.98 2.49 3ikbB1 TYR 79 HD2 -0.07 0.07 -0.09 -0.04 7.15 7.02 3ikbB1 TYR 79 HE2 -0.03 -0.01 0.00 -0.04 6.85 6.78 3ikbB1 PHE 80 H 0.04 0.10 -0.13 -0.55 8.34 7.79 3ikbB1 PHE 80 HA -0.11 0.33 1.07 -0.75 4.62 5.16 3ikbB1 PHE 80 HB2 -0.58 0.11 0.13 -0.04 3.15 2.76 3ikbB1 PHE 80 HB3 -0.47 0.02 -0.05 -0.04 3.06 2.52 3ikbB1 PHE 80 HD2 -0.19 0.02 -0.06 -0.04 7.28 7.02 3ikbB1 PHE 80 HE2 -0.01 -0.01 -0.16 -0.04 7.38 7.16 3ikbB1 PHE 80 HZ 0.00 0.03 -0.14 -0.04 7.32 7.17 3ikbB1 ALA 81 H -0.01 0.64 0.37 -0.55 8.40 8.86 3ikbB1 ALA 81 HA 0.02 0.19 0.85 -0.75 4.34 4.65 3ikbB1 ALA 81 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 3ikbB1 VAL 82 H 0.06 0.68 0.26 -0.55 8.24 8.69 3ikbB1 VAL 82 HA 0.08 0.22 0.95 -0.75 4.13 4.64 3ikbB1 VAL 82 HB 0.20 -0.06 0.16 -0.04 2.12 2.38 3ikbB1 VAL 82 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.85 3ikbB1 VAL 82 HG23 0.18 0.01 -0.25 -0.04 0.95 0.85 3ikbB1 ILE 83 H 0.03 0.45 -0.01 -0.55 8.25 8.17 3ikbB1 ILE 83 HA -0.01 0.17 0.87 -0.75 4.18 4.46 3ikbB1 ILE 83 HB -0.05 -0.03 0.04 -0.04 1.89 1.80 3ikbB1 ILE 83 HG12 -0.01 0.03 -0.23 -0.04 1.49 1.24 3ikbB1 ILE 83 HG13 0.02 -0.14 -0.57 -0.04 1.21 0.48 3ikbB1 ILE 83 HG23 -0.20 0.01 -0.05 -0.04 0.93 0.65 3ikbB1 ILE 83 HD13 0.00 0.01 -0.15 -0.04 0.88 0.70 3ikbB1 PRO 84 HA 0.17 -0.00 0.32 -0.51 4.44 4.41 3ikbB1 PRO 84 HB2 0.10 0.44 -0.27 -0.04 2.28 2.52 3ikbB1 PRO 84 HB3 -0.05 -0.32 -0.43 -0.04 2.02 1.18 3ikbB1 PRO 84 HG2 0.01 0.22 -0.11 -0.04 2.03 2.11 3ikbB1 PRO 84 HG3 -0.87 -0.16 -0.18 -0.04 2.03 0.78 3ikbB1 PRO 84 HD2 0.19 0.20 -0.00 -0.04 3.68 4.03 3ikbB1 PRO 84 HD3 -0.21 0.11 -0.34 -0.04 3.65 3.16 3ikbB1 ASP 86 HA -0.51 -0.11 0.44 -0.75 4.63 3.69 3ikbB1 ASP 86 HB2 -0.17 -0.14 0.28 -0.04 2.71 2.63 3ikbB1 ASP 86 HB3 -0.13 0.13 0.18 -0.04 2.70 2.83 3ikbB1 PHE 87 H -0.85 0.06 0.10 -0.55 8.34 7.10 3ikbB1 PHE 87 HA 0.05 0.29 0.65 -0.75 4.62 4.86 3ikbB1 PHE 87 HB2 -0.14 -0.04 0.01 -0.04 3.15 2.94 3ikbB1 PHE 87 HB3 -0.05 -0.14 0.10 -0.04 3.06 2.94 3ikbB1 PHE 87 HD2 0.22 0.04 -0.31 -0.04 7.28 7.18 3ikbB1 PHE 87 HE2 -0.03 0.08 -0.18 -0.04 7.38 7.21 3ikbB1 PHE 87 HZ 0.02 0.00 -0.17 -0.04 7.32 7.12 3ikbB1 TYR 88 H -0.17 0.06 -0.17 -0.55 8.29 7.46 3ikbB1 TYR 88 HA -0.20 0.21 0.83 -0.75 4.56 4.65 3ikbB1 TYR 88 HB2 -0.67 -0.06 -0.11 -0.04 3.06 2.19 3ikbB1 TYR 88 HB3 -1.28 0.05 -0.06 -0.04 2.98 1.64 3ikbB1 TYR 88 HD2 -0.69 -0.07 -0.12 -0.04 7.15 6.24 3ikbB1 TYR 88 HE2 0.08 0.10 -0.25 -0.04 6.85 6.74 3ikbB1 TYR 89 H 0.17 0.15 0.04 -0.55 8.29 8.10 3ikbB1 TYR 89 HA 0.02 0.39 0.59 -0.75 4.56 4.80 3ikbB1 TYR 89 HB2 0.02 0.04 -0.22 -0.04 3.06 2.86 3ikbB1 TYR 89 HB3 0.11 0.02 0.08 -0.04 2.98 3.15 3ikbB1 TYR 89 HD2 0.06 0.21 0.03 -0.04 7.15 7.42 3ikbB1 TYR 89 HE2 0.02 0.03 -0.03 -0.04 6.85 6.82 3ikbB1 PRO 90 HA -0.03 0.08 0.21 -0.51 4.44 4.18 3ikbB1 PRO 90 HB2 -0.15 0.02 -0.17 -0.04 2.28 1.94 3ikbB1 PRO 90 HB3 -0.10 0.03 -0.03 -0.04 2.02 1.87 3ikbB1 PRO 90 HG2 -0.11 0.05 -0.28 -0.04 2.03 1.66 3ikbB1 PRO 90 HG3 -0.10 -0.03 -0.01 -0.04 2.03 1.84 3ikbB1 PRO 90 HD2 -0.03 0.01 0.15 -0.04 3.68 3.77 3ikbB1 PRO 90 HD3 0.02 0.37 0.38 -0.04 3.65 4.38 3ikbB1 GLY 91 H -1.43 0.01 -0.38 -0.55 8.43 6.07 3ikbB1 GLY 91 HA2 -0.75 0.02 0.26 -0.51 4.01 3.02 3ikbB1 GLY 91 HA3 -0.29 0.26 0.80 -0.51 4.01 4.26 3ikbB1 LYS 92 H -0.05 0.22 0.16 -0.55 8.42 8.20 3ikbB1 LYS 92 HA 0.04 0.00 0.82 -0.75 4.32 4.42 3ikbB1 LYS 92 HB2 0.16 0.00 0.00 -0.04 1.87 1.99 3ikbB1 LYS 92 HB3 0.05 0.00 0.14 -0.04 1.79 1.94 3ikbB1 LYS 92 HG2 0.03 0.33 -0.12 -0.04 1.46 1.66 3ikbB1 LYS 92 HG3 0.06 0.00 -0.09 -0.04 1.46 1.39 3ikbB1 LYS 92 HD2 0.07 0.00 -0.05 -0.04 1.69 1.67 3ikbB1 LYS 92 HD3 0.05 0.00 -0.02 -0.04 1.68 1.68 3ikbB1 LYS 92 HE2 0.02 0.11 -0.04 -0.04 2.99 3.04 3ikbB1 LYS 92 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 3ikbB1 GLY 93 H 0.01 0.40 0.23 -0.55 8.43 8.52 3ikbB1 GLY 93 HA2 -0.01 0.19 0.73 -0.51 4.01 4.42 3ikbB1 GLY 93 HA3 -0.00 -0.05 0.32 -0.51 4.01 3.77 3ikbB1 LYS 94 H 0.01 0.05 0.15 -0.55 8.42 8.07 3ikbB1 LYS 94 HA 0.01 0.25 0.79 -0.75 4.32 4.62 3ikbB1 LYS 94 HB2 0.01 -0.05 0.13 -0.04 1.87 1.92 3ikbB1 LYS 94 HB3 0.01 0.04 0.02 -0.04 1.79 1.81 3ikbB1 LYS 94 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.29 3ikbB1 LYS 94 HG3 0.01 0.01 0.01 -0.04 1.46 1.44 3ikbB1 LYS 94 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3ikbB1 LYS 94 HD3 0.01 0.06 0.00 -0.04 1.68 1.71 3ikbB1 LYS 94 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3ikbB1 LYS 94 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 3ikbB1 SER 95 H 0.01 -0.06 0.10 -0.55 8.46 7.97 3ikbB1 SER 95 HA 0.01 0.19 0.62 -0.75 4.49 4.55 3ikbB1 SER 95 HB2 0.02 -0.03 0.08 -0.04 3.95 3.97 3ikbB1 SER 95 HB3 0.02 0.00 -0.01 -0.04 3.93 3.90 3ikbB1 GLY 96 H 0.02 0.04 -0.03 -0.55 8.43 7.92 3ikbB1 GLY 96 HA2 0.02 0.13 0.28 -0.51 4.01 3.93 3ikbB1 GLY 96 HA3 0.02 0.01 0.40 -0.51 4.01 3.93 3ikbB1 ASP 97 H 0.03 0.09 0.12 -0.55 8.40 8.09 3ikbB1 ASP 97 HA 0.06 0.02 0.67 -0.75 4.63 4.63 3ikbB1 ASP 97 HB2 0.04 -0.06 0.07 -0.04 2.71 2.72 3ikbB1 ASP 97 HB3 0.05 0.26 0.08 -0.04 2.70 3.06 3ikbB1 LEU 98 H -0.06 0.52 0.15 -0.55 8.37 8.44 3ikbB1 LEU 98 HA -0.03 -0.01 0.49 -0.75 4.35 4.05 3ikbB1 LEU 98 HB2 -0.12 0.04 -0.30 -0.04 1.64 1.22 3ikbB1 LEU 98 HB3 -0.07 0.12 -0.07 -0.04 1.64 1.57 3ikbB1 LEU 98 HG -0.05 -0.17 -0.54 -0.04 1.64 0.84 3ikbB1 LEU 98 HD13 -0.08 0.02 -0.16 -0.04 0.93 0.67 3ikbB1 LEU 98 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 3ikbB1 PRO 99 HA -0.27 0.05 0.36 -0.51 4.44 4.07 3ikbB1 PRO 99 HB2 -0.31 0.17 0.02 -0.04 2.28 2.12 3ikbB1 PRO 99 HB3 -0.10 -0.08 0.11 -0.04 2.02 1.91 3ikbB1 PRO 99 HG2 -0.05 0.07 0.01 -0.04 2.03 2.02 3ikbB1 PRO 99 HG3 0.03 -0.01 0.06 -0.04 2.03 2.07 3ikbB1 PRO 99 HD2 -0.03 0.05 0.19 -0.04 3.68 3.84 3ikbB1 PRO 99 HD3 0.01 0.08 0.16 -0.04 3.65 3.85 3ikbB1 PRO 100 HA -0.17 0.08 0.52 -0.51 4.44 4.37 3ikbB1 PRO 100 HB2 -0.20 -0.07 0.00 -0.04 2.28 1.97 3ikbB1 PRO 100 HB3 -0.13 0.27 0.19 -0.04 2.02 2.31 3ikbB1 PRO 100 HG2 -0.31 -0.07 0.12 -0.04 2.03 1.72 3ikbB1 PRO 100 HG3 -0.20 0.16 0.05 -0.04 2.03 2.00 3ikbB1 PRO 100 HD2 -1.38 0.02 0.19 -0.04 3.68 2.47 3ikbB1 PRO 100 HD3 -0.70 0.03 0.19 -0.04 3.65 3.13 3ikbB1 ARG 101 H -0.13 0.09 0.19 -0.55 8.46 8.06 3ikbB1 ARG 101 HA -0.05 0.10 0.43 -0.75 4.34 4.06 3ikbB1 ARG 101 HB2 -0.01 -0.05 0.11 -0.04 1.90 1.91 3ikbB1 ARG 101 HB3 0.01 0.04 0.08 -0.04 1.80 1.89 3ikbB1 ARG 101 HG2 -0.03 0.02 0.03 -0.04 1.67 1.65 3ikbB1 ARG 101 HG3 -0.07 0.02 0.06 -0.04 1.67 1.64 3ikbB1 ARG 101 HD2 0.04 0.02 0.02 -0.04 3.22 3.26 3ikbB1 ARG 101 HD3 0.04 0.05 0.00 -0.04 3.22 3.27 3ikbB1 LYS 102 H -0.01 0.12 0.18 -0.55 8.42 8.15 3ikbB1 LYS 102 HA -0.03 0.02 0.43 -0.75 4.32 3.98 3ikbB1 LYS 102 HB2 -0.00 0.01 0.16 -0.04 1.87 2.00 3ikbB1 LYS 102 HB3 -0.01 0.02 0.06 -0.04 1.79 1.82 3ikbB1 LYS 102 HG2 0.00 -0.00 0.05 -0.04 1.46 1.47 3ikbB1 LYS 102 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 3ikbB1 LYS 102 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 3ikbB1 LYS 102 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 3ikbB1 LYS 102 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 3ikbB1 LYS 102 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 3ikbB1 GLY 103 H -0.07 0.13 0.18 -0.55 8.43 8.13 3ikbB1 GLY 103 HA2 -0.09 0.02 0.33 -0.51 4.01 3.76 3ikbB1 GLY 103 HA3 -0.05 0.18 0.34 -0.51 4.01 3.97 3ikbB1 PHE 104 H 0.06 0.38 -0.35 -0.55 8.34 7.88 3ikbB1 PHE 104 HA -0.05 0.12 0.35 -0.75 4.62 4.29 3ikbB1 PHE 104 HB2 -0.02 0.04 0.02 -0.04 3.15 3.16 3ikbB1 PHE 104 HB3 -0.12 0.05 0.14 -0.04 3.06 3.09 3ikbB1 PHE 104 HD2 -0.05 0.05 -0.11 -0.04 7.28 7.14 3ikbB1 PHE 104 HE2 -0.82 0.11 -0.04 -0.04 7.38 6.59 3ikbB1 PHE 104 HZ -0.18 0.08 -0.03 -0.04 7.32 7.14 3ikbB1 ALA 105 H -0.17 0.14 -0.01 -0.55 8.40 7.82 3ikbB1 ALA 105 HA -0.61 0.12 0.37 -0.75 4.34 3.47 3ikbB1 ALA 105 HB3 -0.89 0.04 -0.01 -0.04 1.41 0.51 3ikbB1 GLN 106 H -0.32 -0.01 -0.43 -0.55 8.47 7.16 3ikbB1 GLN 106 HA -0.07 0.07 0.30 -0.75 4.36 3.91 3ikbB1 GLN 106 HB2 -0.19 0.10 0.01 -0.04 2.15 2.03 3ikbB1 GLN 106 HB3 -0.13 0.05 -0.06 -0.04 2.02 1.84 3ikbB1 GLN 106 HG2 -0.01 0.03 0.00 -0.04 2.40 2.38 3ikbB1 GLN 106 HG3 0.11 0.05 -0.01 -0.04 2.39 2.50 3ikbB1 GLN 106 HE21 -0.03 -0.09 0.03 -0.04 6.97 6.85 3ikbB1 GLN 106 HE22 0.04 0.08 0.01 -0.04 7.69 7.77 3ikbB1 LYS 107 H -0.53 0.31 -0.33 -0.55 8.42 7.32 3ikbB1 LYS 107 HA -0.61 0.06 0.48 -0.75 4.32 3.49 3ikbB1 LYS 107 HB2 -0.84 0.10 0.18 -0.04 1.87 1.27 3ikbB1 LYS 107 HB3 -2.74 0.03 0.02 -0.04 1.79 -0.95 3ikbB1 LYS 107 HG2 -1.51 0.03 0.02 -0.04 1.46 -0.05 3ikbB1 LYS 107 HG3 -0.64 -0.03 0.04 -0.04 1.46 0.78 3ikbB1 LYS 107 HD2 -0.33 -0.04 0.00 -0.04 1.69 1.28 3ikbB1 LYS 107 HD3 -0.47 -0.01 -0.01 -0.04 1.68 1.15 3ikbB1 LYS 107 HE2 -0.34 0.06 -0.03 -0.04 2.99 2.64 3ikbB1 LYS 107 HE3 -0.33 0.00 -0.00 -0.04 2.99 2.62 3ikbB1 TRP 108 H -0.44 0.24 -0.14 -0.55 7.97 7.09 3ikbB1 TRP 108 HA -0.11 0.29 0.70 -0.75 4.62 4.76 3ikbB1 TRP 108 HB2 -0.55 0.02 -0.04 -0.04 3.23 2.61 3ikbB1 TRP 108 HB3 -0.12 -0.01 -0.04 -0.04 3.23 3.01 3ikbB1 TRP 108 HD1 -2.48 -0.02 0.01 -0.04 7.22 4.68 3ikbB1 TRP 108 HE1 -0.42 -0.07 -0.01 -0.04 10.20 9.66 3ikbB1 TRP 108 HE3 -0.07 0.00 -0.09 -0.04 7.59 7.40 3ikbB1 TRP 108 HZ2 -0.05 -0.06 -0.07 -0.04 7.44 7.21 3ikbB1 TRP 108 HZ3 -0.02 0.02 -0.08 -0.04 7.13 7.01 3ikbB1 TRP 108 HH2 -0.01 0.03 -0.20 -0.04 7.19 6.96 3ikbB1 HIS 109 H 0.12 0.47 0.12 -0.55 8.41 8.57 3ikbB1 HIS 109 HA 0.22 0.06 0.46 -0.75 4.63 4.62 3ikbB1 HIS 109 HB2 0.16 0.09 0.12 -0.04 3.26 3.60 3ikbB1 HIS 109 HB3 0.30 -0.01 -0.05 -0.04 3.20 3.40 3ikbB1 HIS 109 HD2 0.13 -0.10 -0.12 -0.04 6.97 6.84 3ikbB1 HIS 109 HE1 0.32 -0.06 -0.03 -0.04 7.75 7.94 3ikbB1 GLN 110 H 0.14 0.19 -0.16 -0.55 8.47 8.10 3ikbB1 GLN 110 HA 0.15 0.03 0.17 -0.75 4.36 3.97 3ikbB1 GLN 110 HB2 0.09 -0.01 0.04 -0.04 2.15 2.23 3ikbB1 GLN 110 HB3 0.05 0.08 -0.01 -0.04 2.02 2.10 3ikbB1 GLN 110 HG2 0.05 0.00 -0.05 -0.04 2.40 2.37 3ikbB1 GLN 110 HG3 0.06 0.00 -0.12 -0.04 2.39 2.29 3ikbB1 GLN 110 HE21 0.09 0.06 -0.12 -0.04 6.97 6.96 3ikbB1 GLN 110 HE22 0.07 -0.01 -0.08 -0.04 7.69 7.63 3ikbB1 PRO 111 HA 0.07 0.05 0.38 -0.51 4.44 4.44 3ikbB1 PRO 111 HB2 0.17 0.05 -0.07 -0.04 2.28 2.39 3ikbB1 PRO 111 HB3 0.11 0.02 -0.01 -0.04 2.02 2.10 3ikbB1 PRO 111 HG2 0.14 0.16 0.06 -0.04 2.03 2.35 3ikbB1 PRO 111 HG3 0.05 -0.01 0.01 -0.04 2.03 2.04 3ikbB1 PRO 111 HD2 0.12 0.07 -0.48 -0.04 3.68 3.35 3ikbB1 PRO 111 HD3 0.03 0.05 -0.05 -0.04 3.65 3.64 3ikbB1 ILE 112 H 0.11 0.40 -0.32 -0.55 8.25 7.88 3ikbB1 ILE 112 HA 0.04 0.02 0.49 -0.75 4.18 3.97 3ikbB1 ILE 112 HB 0.02 0.13 0.10 -0.04 1.89 2.10 3ikbB1 ILE 112 HG12 -0.22 -0.08 -0.05 -0.04 1.49 1.10 3ikbB1 ILE 112 HG13 -0.02 0.01 -0.04 -0.04 1.21 1.12 3ikbB1 ILE 112 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.65 3ikbB1 ILE 112 HD13 -0.63 -0.01 -0.11 -0.04 0.88 0.10 3ikbB1 LEU 113 H 0.10 0.61 -0.00 -0.55 8.37 8.53 3ikbB1 LEU 113 HA 0.05 0.03 0.37 -0.75 4.35 4.05 3ikbB1 LEU 113 HB2 0.12 0.03 0.05 -0.04 1.64 1.79 3ikbB1 LEU 113 HB3 0.09 0.01 -0.02 -0.04 1.64 1.67 3ikbB1 LEU 113 HG 0.14 0.17 -0.04 -0.04 1.64 1.87 3ikbB1 LEU 113 HD13 0.23 -0.02 -0.12 -0.04 0.93 0.97 3ikbB1 LEU 113 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.80 3ikbB1 ASP 114 H 0.07 0.55 -0.35 -0.55 8.40 8.12 3ikbB1 ASP 114 HA 0.04 0.02 0.38 -0.75 4.63 4.32 3ikbB1 ASP 114 HB2 0.05 0.16 0.05 -0.04 2.71 2.93 3ikbB1 ASP 114 HB3 0.04 -0.07 0.03 -0.04 2.70 2.66 3ikbB1 LEU 115 H 0.05 0.50 -0.60 -0.55 8.37 7.77 3ikbB1 LEU 115 HA 0.04 0.10 0.77 -0.75 4.35 4.50 3ikbB1 LEU 115 HB2 0.06 0.11 0.08 -0.04 1.64 1.85 3ikbB1 LEU 115 HB3 0.05 -0.13 0.17 -0.04 1.64 1.69 3ikbB1 LEU 115 HG 0.05 0.13 -0.18 -0.04 1.64 1.61 3ikbB1 LEU 115 HD13 0.06 -0.06 -0.22 -0.04 0.93 0.67 3ikbB1 LEU 115 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 3ikbB1 LEU 116 H 0.04 0.49 -0.43 -0.55 8.37 7.92 3ikbB1 LEU 116 HA 0.02 0.21 0.88 -0.75 4.35 4.71 3ikbB1 LEU 116 HB2 0.03 0.04 0.18 -0.04 1.64 1.84 3ikbB1 LEU 116 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 3ikbB1 LEU 116 HG 0.04 0.15 -0.29 -0.04 1.64 1.51 3ikbB1 LEU 116 HD13 0.03 -0.05 -0.14 -0.04 0.93 0.72 3ikbB1 LEU 116 HD23 0.04 0.07 -0.26 -0.04 0.89 0.70 3ikbB1 PRO 117 HA 0.01 0.08 0.23 -0.51 4.44 4.26 3ikbB1 PRO 117 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.22 3ikbB1 PRO 117 HB3 0.01 0.00 0.05 -0.04 2.02 2.05 3ikbB1 PRO 117 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 3ikbB1 PRO 117 HG3 0.02 -0.03 0.02 -0.04 2.03 1.99 3ikbB1 PRO 117 HD2 0.02 0.30 0.13 -0.04 3.68 4.08 3ikbB1 PRO 117 HD3 0.02 0.10 -0.37 -0.04 3.65 3.36 3ikbB1 ASP 118 H 0.00 0.17 -0.38 -0.55 8.40 7.64 3ikbB1 ASP 118 HA -0.02 0.13 0.71 -0.75 4.63 4.69 3ikbB1 ASP 118 HB2 0.00 0.22 -0.17 -0.04 2.71 2.72 3ikbB1 ASP 118 HB3 -0.02 -0.07 0.05 -0.04 2.70 2.62 3ikbB1 ILE 119 H -0.01 0.29 -0.26 -0.55 8.25 7.72 3ikbB1 ILE 119 HA -0.05 -0.06 0.30 -0.75 4.18 3.62 3ikbB1 ILE 119 HB -0.02 0.03 0.01 -0.04 1.89 1.87 3ikbB1 ILE 119 HG12 -0.01 0.21 -0.03 -0.04 1.49 1.62 3ikbB1 ILE 119 HG13 -0.00 -0.08 -0.08 -0.04 1.21 1.01 3ikbB1 ILE 119 HG23 -0.04 -0.03 -0.32 -0.04 0.93 0.49 3ikbB1 ILE 119 HD13 -0.03 -0.04 -0.47 -0.04 0.88 0.30 3ikbB1 GLN 120 H -0.07 0.64 0.45 -0.55 8.47 8.94 3ikbB1 GLN 120 HA -0.05 0.14 0.87 -0.75 4.36 4.57 3ikbB1 GLN 120 HB2 -0.08 0.04 0.17 -0.04 2.15 2.24 3ikbB1 GLN 120 HB3 -0.05 -0.09 0.10 -0.04 2.02 1.94 3ikbB1 GLN 120 HG2 -0.05 -0.04 -0.03 -0.04 2.40 2.25 3ikbB1 GLN 120 HG3 -0.06 0.26 -0.11 -0.04 2.39 2.44 3ikbB1 GLN 120 HE21 -0.09 -0.01 0.05 -0.04 6.97 6.87 3ikbB1 GLN 120 HE22 -0.09 0.11 0.04 -0.04 7.69 7.71 3ikbB1 LEU 121 H -0.06 0.25 0.29 -0.55 8.37 8.30 3ikbB1 LEU 121 HA -0.04 0.31 0.73 -0.75 4.35 4.60 3ikbB1 LEU 121 HB2 0.01 0.08 -0.16 -0.04 1.64 1.53 3ikbB1 LEU 121 HB3 -0.01 -0.09 0.05 -0.04 1.64 1.54 3ikbB1 LEU 121 HG 0.09 -0.09 -0.43 -0.04 1.64 1.16 3ikbB1 LEU 121 HD13 0.17 0.03 -0.20 -0.04 0.93 0.88 3ikbB1 LEU 121 HD23 0.08 -0.03 -0.15 -0.04 0.89 0.74 3ikbB1 THR 122 H -0.04 0.75 0.28 -0.55 8.28 8.72 3ikbB1 THR 122 HA 0.02 0.20 1.02 -0.75 4.39 4.88 3ikbB1 THR 122 HB 0.03 0.06 0.16 -0.04 4.32 4.54 3ikbB1 THR 122 HG23 -0.03 -0.03 -0.15 -0.04 1.22 0.97 3ikbB1 ILE 123 H 0.07 0.64 0.28 -0.55 8.25 8.68 3ikbB1 ILE 123 HA 0.18 0.20 0.85 -0.75 4.18 4.65 3ikbB1 ILE 123 HB 0.04 -0.09 0.14 -0.04 1.89 1.94 3ikbB1 ILE 123 HG12 0.03 0.05 -0.10 -0.04 1.49 1.43 3ikbB1 ILE 123 HG13 0.06 0.01 -0.18 -0.04 1.21 1.06 3ikbB1 ILE 123 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.75 3ikbB1 ILE 123 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.71 3ikbB1 LEU 124 H 0.17 0.57 0.14 -0.55 8.37 8.71 3ikbB1 LEU 124 HA 0.10 0.21 0.77 -0.75 4.35 4.68 3ikbB1 LEU 124 HB2 0.07 -0.09 0.05 -0.04 1.64 1.63 3ikbB1 LEU 124 HB3 0.08 -0.06 -0.25 -0.04 1.64 1.36 3ikbB1 LEU 124 HG 0.17 0.08 -0.27 -0.04 1.64 1.58 3ikbB1 LEU 124 HD13 -0.24 0.01 -0.16 -0.04 0.93 0.50 3ikbB1 LEU 124 HD23 -0.06 0.04 -0.21 -0.04 0.89 0.62 3ikbB1 ILE 125 H 0.11 0.88 0.26 -0.55 8.25 8.96 3ikbB1 ILE 125 HA 0.02 0.18 0.73 -0.75 4.18 4.36 3ikbB1 ILE 125 HB 0.09 -0.05 0.04 -0.04 1.89 1.93 3ikbB1 ILE 125 HG12 0.03 0.05 -0.26 -0.04 1.49 1.27 3ikbB1 ILE 125 HG13 0.05 0.09 -0.35 -0.04 1.21 0.97 3ikbB1 ILE 125 HG23 -0.36 -0.02 -0.27 -0.04 0.93 0.24 3ikbB1 ILE 125 HD13 -0.19 -0.01 -0.14 -0.04 0.88 0.49 3ikbB1 GLY 126 H 0.01 0.56 0.23 -0.55 8.43 8.69 3ikbB1 GLY 126 HA2 0.10 -0.06 0.40 -0.51 4.01 3.94 3ikbB1 GLY 126 HA3 0.24 0.08 0.55 -0.51 4.01 4.37 3ikbB1 ASN 127 H 0.01 0.12 0.18 -0.55 8.53 8.29 3ikbB1 ASN 127 HA -0.05 0.09 0.26 -0.75 4.76 4.32 3ikbB1 ASN 127 HB2 -0.30 -0.04 0.17 -0.04 2.88 2.68 3ikbB1 ASN 127 HB3 -0.28 0.12 -0.06 -0.04 2.79 2.53 3ikbB1 ASN 127 HD21 -0.07 -0.03 0.07 -0.04 7.03 6.96 3ikbB1 ASN 127 HD22 -0.11 0.01 0.09 -0.04 7.74 7.69 3ikbB1 TYR 128 H -0.02 0.06 -0.03 -0.55 8.29 7.75 3ikbB1 TYR 128 HA 0.06 0.09 0.40 -0.75 4.56 4.36 3ikbB1 TYR 128 HB2 0.09 0.01 0.07 -0.04 3.06 3.20 3ikbB1 TYR 128 HB3 0.05 0.11 0.03 -0.04 2.98 3.13 3ikbB1 TYR 128 HD2 0.05 -0.01 0.05 -0.04 7.15 7.21 3ikbB1 TYR 128 HE2 0.01 0.01 0.03 -0.04 6.85 6.86 3ikbB1 ALA 129 H 0.24 0.10 -0.37 -0.55 8.40 7.83 3ikbB1 ALA 129 HA 0.34 0.10 0.30 -0.75 4.34 4.32 3ikbB1 ALA 129 HB3 0.21 0.04 -0.15 -0.04 1.41 1.47 3ikbB1 GLN 130 H 0.09 0.34 -0.33 -0.55 8.47 8.02 3ikbB1 GLN 130 HA -0.00 0.08 0.41 -0.75 4.36 4.09 3ikbB1 GLN 130 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.13 3ikbB1 GLN 130 HB3 -0.07 -0.02 -0.10 -0.04 2.02 1.78 3ikbB1 GLN 130 HG2 -0.03 0.02 -0.05 -0.04 2.40 2.31 3ikbB1 GLN 130 HG3 0.04 0.08 -0.14 -0.04 2.39 2.33 3ikbB1 GLN 130 HE21 0.04 -0.10 -0.14 -0.04 6.97 6.73 3ikbB1 GLN 130 HE22 0.06 0.33 0.18 -0.04 7.69 8.22 3ikbB1 LYS 131 H 0.03 0.67 -0.06 -0.55 8.42 8.51 3ikbB1 LYS 131 HA -0.03 -0.03 0.22 -0.75 4.32 3.73 3ikbB1 LYS 131 HB2 0.02 0.07 0.07 -0.04 1.87 1.99 3ikbB1 LYS 131 HB3 0.04 0.03 -0.11 -0.04 1.79 1.70 3ikbB1 LYS 131 HG2 -0.02 -0.10 -0.13 -0.04 1.46 1.17 3ikbB1 LYS 131 HG3 -0.02 0.13 -0.24 -0.04 1.46 1.29 3ikbB1 LYS 131 HD2 -0.04 -0.10 -0.15 -0.04 1.69 1.37 3ikbB1 LYS 131 HD3 -0.06 -0.00 0.02 -0.04 1.68 1.59 3ikbB1 LYS 131 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 3ikbB1 LYS 131 HE3 -0.02 0.07 -0.13 -0.04 2.99 2.87 3ikbB1 TYR 132 H 0.20 0.40 -0.34 -0.55 8.29 8.00 3ikbB1 TYR 132 HA -0.05 0.06 0.68 -0.75 4.56 4.50 3ikbB1 TYR 132 HB2 -0.00 -0.04 0.08 -0.04 3.06 3.06 3ikbB1 TYR 132 HB3 0.01 0.09 0.14 -0.04 2.98 3.17 3ikbB1 TYR 132 HD2 -0.43 0.01 -0.04 -0.04 7.15 6.65 3ikbB1 TYR 132 HE2 -0.34 0.00 -0.09 -0.04 6.85 6.38 3ikbB1 TYR 133 H 0.21 0.59 0.03 -0.55 8.29 8.58 3ikbB1 TYR 133 HA -0.26 0.06 0.19 -0.75 4.56 3.80 3ikbB1 TYR 133 HB2 -0.15 0.11 0.09 -0.04 3.06 3.08 3ikbB1 TYR 133 HB3 -0.68 0.02 -0.05 -0.04 2.98 2.22 3ikbB1 TYR 133 HD2 0.19 0.06 0.02 -0.04 7.15 7.38 3ikbB1 TYR 133 HE2 0.38 0.01 -0.05 -0.04 6.85 7.15 3ikbB1 LEU 134 H -0.12 0.52 -0.19 -0.55 8.37 8.04 3ikbB1 LEU 134 HA -0.23 0.19 0.75 -0.75 4.35 4.31 3ikbB1 LEU 134 HB2 -0.26 0.03 -0.06 -0.04 1.64 1.30 3ikbB1 LEU 134 HB3 -0.34 -0.04 0.04 -0.04 1.64 1.26 3ikbB1 LEU 134 HG -0.30 -0.04 -0.08 -0.04 1.64 1.18 3ikbB1 LEU 134 HD13 -0.73 -0.04 -0.09 -0.04 0.93 0.03 3ikbB1 LEU 134 HD23 -0.31 0.04 -0.17 -0.04 0.89 0.41 3ikbB1 HIS 135 H -0.09 0.30 -0.59 -0.55 8.41 7.48 3ikbB1 HIS 135 HA -0.09 0.14 0.36 -0.75 4.63 4.28 3ikbB1 HIS 135 HB2 -0.06 -0.11 0.11 -0.04 3.26 3.16 3ikbB1 HIS 135 HB3 -0.13 0.05 0.02 -0.04 3.20 3.09 3ikbB1 HIS 135 HD2 -0.07 0.14 -0.28 -0.04 6.97 6.72 3ikbB1 HIS 135 HE1 0.01 -0.07 -0.01 -0.04 7.75 7.63 3ikbB1 GLN 136 H -0.06 0.33 -0.01 -0.55 8.47 8.19 3ikbB1 GLN 136 HA -0.05 0.15 0.88 -0.75 4.36 4.59 3ikbB1 GLN 136 HB2 -0.05 -0.08 -0.11 -0.04 2.15 1.87 3ikbB1 GLN 136 HB3 -0.04 -0.08 -0.02 -0.04 2.02 1.84 3ikbB1 GLN 136 HG2 -0.11 0.08 -0.18 -0.04 2.40 2.16 3ikbB1 GLN 136 HG3 -0.17 0.04 -0.48 -0.04 2.39 1.75 3ikbB1 GLN 136 HE21 -0.09 -0.11 -0.13 -0.04 6.97 6.60 3ikbB1 GLN 136 HE22 -0.03 0.08 -0.10 -0.04 7.69 7.60 3ikbB1 LYS 137 H -0.00 0.11 0.12 -0.55 8.42 8.09 3ikbB1 LYS 137 HA 0.01 0.13 0.53 -0.75 4.32 4.23 3ikbB1 LYS 137 HB2 0.00 -0.04 0.07 -0.04 1.87 1.87 3ikbB1 LYS 137 HB3 0.01 -0.08 0.10 -0.04 1.79 1.77 3ikbB1 LYS 137 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 3ikbB1 LYS 137 HG3 0.01 0.07 0.07 -0.04 1.46 1.57 3ikbB1 LYS 137 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 3ikbB1 LYS 137 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 3ikbB1 LYS 137 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 3ikbB1 LYS 137 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 3ikbB1 SER 138 H 0.01 0.16 0.15 -0.55 8.46 8.23 3ikbB1 SER 138 HA -0.01 0.13 0.28 -0.75 4.49 4.14 3ikbB1 SER 138 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 3ikbB1 SER 138 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 3ikbB1 SER 139 H 0.00 0.01 -0.33 -0.55 8.46 7.60 3ikbB1 SER 139 HA 0.01 0.07 0.30 -0.75 4.49 4.11 3ikbB1 SER 139 HB2 0.01 0.01 0.02 -0.04 3.95 3.96 3ikbB1 SER 139 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 3ikbB1 VAL 140 H -0.00 0.42 -0.50 -0.55 8.24 7.61 3ikbB1 VAL 140 HA 0.01 -0.00 0.33 -0.75 4.13 3.72 3ikbB1 VAL 140 HB -0.01 0.13 -0.03 -0.04 2.12 2.17 3ikbB1 VAL 140 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 3ikbB1 VAL 140 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.88 3ikbB1 LYS 141 H 0.04 0.13 0.16 -0.55 8.42 8.19 3ikbB1 LYS 141 HA 0.03 0.20 0.81 -0.75 4.32 4.60 3ikbB1 LYS 141 HB2 0.10 -0.16 0.14 -0.04 1.87 1.91 3ikbB1 LYS 141 HB3 0.09 -0.06 0.08 -0.04 1.79 1.86 3ikbB1 LYS 141 HG2 0.05 0.10 0.12 -0.04 1.46 1.69 3ikbB1 LYS 141 HG3 0.07 0.03 0.07 -0.04 1.46 1.59 3ikbB1 LYS 141 HD2 0.06 -0.09 0.04 -0.04 1.69 1.66 3ikbB1 LYS 141 HD3 0.04 0.16 -0.04 -0.04 1.68 1.79 3ikbB1 LYS 141 HE2 0.06 0.01 0.01 -0.04 2.99 3.03 3ikbB1 LYS 141 HE3 0.05 0.06 0.02 -0.04 2.99 3.08 3ikbB1 LEU 142 H 0.01 0.26 0.16 -0.55 8.37 8.26 3ikbB1 LEU 142 HA 0.02 0.00 0.36 -0.75 4.35 3.97 3ikbB1 LEU 142 HB2 -0.04 0.00 0.10 -0.04 1.64 1.66 3ikbB1 LEU 142 HB3 -0.04 -0.04 0.13 -0.04 1.64 1.65 3ikbB1 LEU 142 HG -0.14 0.00 -0.36 -0.04 1.64 1.09 3ikbB1 LEU 142 HD13 -0.04 0.04 -0.09 -0.04 0.93 0.80 3ikbB1 LEU 142 HD23 -0.20 -0.03 0.04 -0.04 0.89 0.66 3ikbB1 THR 143 H 0.11 0.14 -0.18 -0.55 8.28 7.80 3ikbB1 THR 143 HA 0.38 0.11 0.37 -0.75 4.39 4.50 3ikbB1 THR 143 HB 0.25 -0.02 0.05 -0.04 4.32 4.55 3ikbB1 THR 143 HG23 0.34 0.04 -0.09 -0.04 1.22 1.47 3ikbB1 ASP 144 H 0.17 0.09 -0.30 -0.55 8.40 7.82 3ikbB1 ASP 144 HA 0.21 0.00 0.36 -0.75 4.63 4.45 3ikbB1 ASP 144 HB2 0.12 0.00 0.11 -0.04 2.71 2.90 3ikbB1 ASP 144 HB3 0.15 0.00 -0.02 -0.04 2.70 2.79 3ikbB1 THR 145 H 0.15 0.38 -0.18 -0.55 8.28 8.08 3ikbB1 THR 145 HA 0.26 0.11 0.38 -0.75 4.39 4.38 3ikbB1 THR 145 HB 0.06 0.01 0.04 -0.04 4.32 4.39 3ikbB1 THR 145 HG23 -0.15 0.02 -0.17 -0.04 1.22 0.88 3ikbB1 VAL 146 H 0.24 0.41 -0.22 -0.55 8.24 8.12 3ikbB1 VAL 146 HA 0.32 0.18 0.29 -0.75 4.13 4.16 3ikbB1 VAL 146 HB 0.48 -0.00 0.05 -0.04 2.12 2.61 3ikbB1 VAL 146 HG13 0.55 0.03 -0.04 -0.04 0.97 1.47 3ikbB1 VAL 146 HG23 0.10 0.01 -0.31 -0.04 0.95 0.71 3ikbB1 ALA 147 H 0.28 0.48 -0.10 -0.55 8.40 8.51 3ikbB1 ALA 147 HA -0.71 -0.01 0.49 -0.75 4.34 3.36 3ikbB1 ALA 147 HB3 -0.55 0.00 0.11 -0.04 1.41 0.94 3ikbB1 HIS 148 H 0.17 0.38 -0.43 -0.55 8.41 7.99 3ikbB1 HIS 148 HA -0.11 0.07 0.65 -0.75 4.63 4.49 3ikbB1 HIS 148 HB2 0.11 0.10 0.16 -0.04 3.26 3.60 3ikbB1 HIS 148 HB3 -0.09 -0.07 0.21 -0.04 3.20 3.21 3ikbB1 HIS 148 HD2 -0.12 0.01 0.00 -0.04 6.97 6.82 3ikbB1 HIS 148 HE1 -0.05 -0.07 -0.01 -0.04 7.75 7.57 3ikbB1 TYR 149 H 0.28 0.38 -0.48 -0.55 8.29 7.92 3ikbB1 TYR 149 HA 0.21 0.07 0.27 -0.75 4.56 4.35 3ikbB1 TYR 149 HB2 -0.42 -0.02 0.15 -0.04 3.06 2.72 3ikbB1 TYR 149 HB3 0.04 0.23 0.22 -0.04 2.98 3.43 3ikbB1 TYR 149 HD2 -0.59 0.11 -0.03 -0.04 7.15 6.60 3ikbB1 TYR 149 HE2 -0.08 -0.01 -0.02 -0.04 6.85 6.69 3ikbB1 LYS 150 H -0.90 0.10 -0.21 -0.55 8.42 6.85 3ikbB1 LYS 150 HA -0.55 0.08 0.43 -0.75 4.32 3.53 3ikbB1 LYS 150 HB2 -0.40 -0.02 0.02 -0.04 1.87 1.42 3ikbB1 LYS 150 HB3 -0.31 0.03 0.01 -0.04 1.79 1.48 3ikbB1 LYS 150 HG2 -0.72 0.03 0.04 -0.04 1.46 0.77 3ikbB1 LYS 150 HG3 -1.01 -0.01 0.05 -0.04 1.46 0.45 3ikbB1 LYS 150 HD2 -0.23 0.00 -0.00 -0.04 1.69 1.42 3ikbB1 LYS 150 HD3 -0.19 0.01 0.01 -0.04 1.68 1.47 3ikbB1 LYS 150 HE2 -0.23 0.01 0.02 -0.04 2.99 2.75 3ikbB1 LYS 150 HE3 -0.14 -0.02 0.01 -0.04 2.99 2.79 3ikbB1 LYS 151 H -0.29 0.42 -0.28 -0.55 8.42 7.71 3ikbB1 LYS 151 HA -0.26 0.02 0.42 -0.75 4.32 3.74 3ikbB1 LYS 151 HB2 -0.32 -0.11 0.12 -0.04 1.87 1.52 3ikbB1 LYS 151 HB3 -0.94 0.16 0.11 -0.04 1.79 1.08 3ikbB1 LYS 151 HG2 -0.65 0.06 -0.12 -0.04 1.46 0.70 3ikbB1 LYS 151 HG3 -0.30 -0.04 0.07 -0.04 1.46 1.16 3ikbB1 LYS 151 HD2 -0.27 -0.07 0.02 -0.04 1.69 1.33 3ikbB1 LYS 151 HD3 -0.57 0.01 -0.01 -0.04 1.68 1.07 3ikbB1 LYS 151 HE2 -0.10 -0.06 -0.01 -0.04 2.99 2.78 3ikbB1 LYS 151 HE3 -0.16 0.06 -0.02 -0.04 2.99 2.82 3ikbB1 TYR 152 H -0.13 0.37 -0.28 -0.55 8.29 7.70 3ikbB1 TYR 152 HA 0.06 0.10 0.57 -0.75 4.56 4.53 3ikbB1 TYR 152 HB2 0.07 0.16 0.05 -0.04 3.06 3.30 3ikbB1 TYR 152 HB3 0.16 -0.10 0.03 -0.04 2.98 3.04 3ikbB1 TYR 152 HD2 0.04 0.06 -0.04 -0.04 7.15 7.17 3ikbB1 TYR 152 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.77 3ikbB1 LEU 153 H -0.02 0.13 -0.06 -0.55 8.37 7.88 3ikbB1 LEU 153 HA 0.07 -0.02 0.45 -0.75 4.35 4.09 3ikbB1 LEU 153 HB2 -0.07 0.06 0.10 -0.04 1.64 1.69 3ikbB1 LEU 153 HB3 0.01 -0.03 0.05 -0.04 1.64 1.62 3ikbB1 LEU 153 HG -0.05 0.16 0.05 -0.04 1.64 1.76 3ikbB1 LEU 153 HD13 -0.09 -0.05 -0.05 -0.04 0.93 0.70 3ikbB1 LEU 153 HD23 0.19 -0.01 -0.19 -0.04 0.89 0.83 3ikbB1 PRO 154 HA 0.02 0.02 0.33 -0.51 4.44 4.31 3ikbB1 PRO 154 HB2 -0.01 0.13 0.03 -0.04 2.28 2.38 3ikbB1 PRO 154 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.08 3ikbB1 PRO 154 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 3ikbB1 PRO 154 HG3 -0.01 -0.01 0.11 -0.04 2.03 2.07 3ikbB1 PRO 154 HD2 -0.00 0.07 0.11 -0.04 3.68 3.81 3ikbB1 PRO 154 HD3 -0.01 0.12 0.46 -0.04 3.65 4.17 3ikbB1 ASP 155 H -0.02 0.21 0.04 -0.55 8.40 8.08 3ikbB1 ASP 155 HA -0.17 0.14 0.24 -0.75 4.63 4.09 3ikbB1 ASP 155 HB2 -0.20 0.10 0.13 -0.04 2.71 2.71 3ikbB1 ASP 155 HB3 -0.77 -0.04 -0.00 -0.04 2.70 1.84 3ikbB1 TYR 156 H 0.12 0.44 -0.06 -0.55 8.29 8.25 3ikbB1 TYR 156 HA 0.11 0.35 1.04 -0.75 4.56 5.30 3ikbB1 TYR 156 HB2 0.14 0.04 -0.03 -0.04 3.06 3.17 3ikbB1 TYR 156 HB3 0.08 -0.10 -0.13 -0.04 2.98 2.79 3ikbB1 TYR 156 HD2 0.06 0.06 -0.05 -0.04 7.15 7.18 3ikbB1 TYR 156 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.71 3ikbB1 PHE 157 H 0.36 0.55 0.23 -0.55 8.34 8.93 3ikbB1 PHE 157 HA 0.25 0.23 0.78 -0.75 4.62 5.12 3ikbB1 PHE 157 HB2 0.13 0.07 -0.19 -0.04 3.15 3.11 3ikbB1 PHE 157 HB3 0.11 -0.11 0.10 -0.04 3.06 3.12 3ikbB1 PHE 157 HD2 0.11 0.06 -0.29 -0.04 7.28 7.12 3ikbB1 PHE 157 HE2 -0.07 -0.02 -0.13 -0.04 7.38 7.12 3ikbB1 PHE 157 HZ -0.50 0.10 0.03 -0.04 7.32 6.91 3ikbB1 PRO 158 HA 0.17 0.19 0.79 -0.51 4.44 5.08 3ikbB1 PRO 158 HB2 0.10 -0.09 -0.17 -0.04 2.28 2.08 3ikbB1 PRO 158 HB3 -0.02 0.01 -0.01 -0.04 2.02 1.96 3ikbB1 PRO 158 HG2 0.27 -0.01 0.03 -0.04 2.03 2.27 3ikbB1 PRO 158 HG3 0.14 0.12 -0.12 -0.04 2.03 2.13 3ikbB1 PRO 158 HD2 0.16 0.15 0.22 -0.04 3.68 4.16 3ikbB1 PRO 158 HD3 0.18 0.17 -0.09 -0.04 3.65 3.87 3ikbB1 LEU 159 H 0.14 0.62 0.33 -0.55 8.37 8.92 3ikbB1 LEU 159 HA 0.24 0.13 0.78 -0.75 4.35 4.74 3ikbB1 LEU 159 HB2 0.13 -0.07 -0.06 -0.04 1.64 1.60 3ikbB1 LEU 159 HB3 0.24 0.08 0.06 -0.04 1.64 1.98 3ikbB1 LEU 159 HG 0.12 0.07 -0.42 -0.04 1.64 1.37 3ikbB1 LEU 159 HD13 0.11 -0.01 -0.10 -0.04 0.93 0.89 3ikbB1 LEU 159 HD23 0.06 0.04 -0.04 -0.04 0.89 0.90 3ikbB1 VAL 160 H -0.21 0.17 0.11 -0.55 8.24 7.75 3ikbB1 VAL 160 HA -0.18 0.02 0.82 -0.75 4.13 4.02 3ikbB1 VAL 160 HB -0.57 -0.05 0.12 -0.04 2.12 1.58 3ikbB1 VAL 160 HG13 -1.39 -0.00 -0.00 -0.04 0.97 -0.46 3ikbB1 VAL 160 HG23 -0.68 0.04 -0.11 -0.04 0.95 0.16 3ikbB1 HIS 161 H 0.08 0.02 0.11 -0.55 8.41 8.08 3ikbB1 HIS 161 HA 0.20 0.21 0.61 -0.75 4.63 4.90 3ikbB1 HIS 161 HB2 0.03 -0.04 0.13 -0.04 3.26 3.34 3ikbB1 HIS 161 HB3 0.09 -0.09 -0.02 -0.04 3.20 3.14 3ikbB1 HIS 161 HD2 0.27 -0.02 0.00 -0.04 6.97 7.17 3ikbB1 HIS 161 HE1 0.15 0.05 -0.00 -0.04 7.75 7.90 3ikbB1 PRO 162 HA 0.12 0.26 0.59 -0.51 4.44 4.89 3ikbB1 PRO 162 HB2 -0.42 -0.04 0.25 -0.04 2.28 2.03 3ikbB1 PRO 162 HB3 -1.51 0.12 0.00 -0.04 2.02 0.59 3ikbB1 PRO 162 HG2 0.04 -0.15 0.02 -0.04 2.03 1.90 3ikbB1 PRO 162 HG3 -0.52 0.06 0.04 -0.04 2.03 1.57 3ikbB1 PRO 162 HD2 0.36 0.01 0.14 -0.04 3.68 4.15 3ikbB1 PRO 162 HD3 0.01 0.33 0.13 -0.04 3.65 4.08 3ikbB1 SER 163 H 0.13 0.14 -0.79 -0.55 8.46 7.39 3ikbB1 SER 163 HA 0.05 0.07 0.34 -0.75 4.49 4.20 3ikbB1 SER 163 HB2 0.01 0.05 0.13 -0.04 3.95 4.10 3ikbB1 SER 163 HB3 0.06 -0.01 0.01 -0.04 3.93 3.94 3ikbB1 PRO 164 HA 0.05 0.18 0.44 -0.51 4.44 4.60 3ikbB1 PRO 164 HB2 0.03 0.06 0.01 -0.04 2.28 2.34 3ikbB1 PRO 164 HB3 0.03 0.10 0.10 -0.04 2.02 2.20 3ikbB1 PRO 164 HG2 0.01 0.10 0.10 -0.04 2.03 2.20 3ikbB1 PRO 164 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 3ikbB1 PRO 164 HD2 0.02 0.08 0.22 -0.04 3.68 3.95 3ikbB1 PRO 164 HD3 0.02 0.09 0.22 -0.04 3.65 3.94 3ikbB1 ARG 165 H 0.04 0.14 -0.03 -0.55 8.46 8.06 3ikbB1 ARG 165 HA 0.06 0.13 0.49 -0.75 4.34 4.27 3ikbB1 ARG 165 HB2 0.04 0.08 0.11 -0.04 1.90 2.09 3ikbB1 ARG 165 HB3 0.03 -0.04 0.12 -0.04 1.80 1.86 3ikbB1 ARG 165 HG2 0.04 0.01 -0.38 -0.04 1.67 1.30 3ikbB1 ARG 165 HG3 0.05 0.05 0.00 -0.04 1.67 1.73 3ikbB1 ARG 165 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 3ikbB1 ARG 165 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.06 3ikbB1 ASN 166 H 0.08 0.19 -0.78 -0.55 8.53 7.48 3ikbB1 ASN 166 HA 0.18 0.09 0.53 -0.75 4.76 4.79 3ikbB1 ASN 166 HB2 0.10 0.15 0.01 -0.04 2.88 3.10 3ikbB1 ASN 166 HB3 0.03 0.04 0.09 -0.04 2.79 2.91 3ikbB1 ASN 166 HD21 -0.08 -0.15 0.04 -0.04 7.03 6.80 3ikbB1 ASN 166 HD22 0.04 0.71 0.12 -0.04 7.74 8.56 3ikbB1 GLN 167 H 0.12 0.30 -0.40 -0.55 8.47 7.94 3ikbB1 GLN 167 HA 0.15 0.00 0.43 -0.75 4.36 4.18 3ikbB1 GLN 167 HB2 0.09 0.00 0.14 -0.04 2.15 2.34 3ikbB1 GLN 167 HB3 0.08 0.00 0.07 -0.04 2.02 2.12 3ikbB1 GLN 167 HG2 0.06 0.00 0.01 -0.04 2.40 2.44 3ikbB1 GLN 167 HG3 0.07 0.03 -0.05 -0.04 2.39 2.40 3ikbB1 GLN 167 HE21 0.13 -0.00 0.00 -0.04 6.97 7.06 3ikbB1 GLN 167 HE22 0.08 0.02 0.03 -0.04 7.69 7.78 3ikbB1 ILE 168 H 0.10 0.14 -0.08 -0.55 8.25 7.86 3ikbB1 ILE 168 HA 0.05 0.12 0.49 -0.75 4.18 4.08 3ikbB1 ILE 168 HB 0.10 0.02 0.10 -0.04 1.89 2.06 3ikbB1 ILE 168 HG12 0.05 -0.05 0.03 -0.04 1.49 1.48 3ikbB1 ILE 168 HG13 0.05 -0.00 0.03 -0.04 1.21 1.24 3ikbB1 ILE 168 HG23 0.06 0.00 -0.16 -0.04 0.93 0.79 3ikbB1 ILE 168 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 3ikbB1 TRP 169 H 0.28 0.16 -0.31 -0.55 7.97 7.55 3ikbB1 TRP 169 HA 0.10 0.03 0.26 -0.75 4.62 4.26 3ikbB1 TRP 169 HB2 0.00 -0.01 0.06 -0.04 3.23 3.23 3ikbB1 TRP 169 HB3 -0.05 0.10 0.11 -0.04 3.23 3.35 3ikbB1 TRP 169 HD1 -0.02 0.00 0.01 -0.04 7.22 7.17 3ikbB1 TRP 169 HE1 -0.46 -0.09 0.02 -0.04 10.20 9.63 3ikbB1 TRP 169 HE3 -0.32 0.19 0.02 -0.04 7.59 7.45 3ikbB1 TRP 169 HZ2 -0.26 -0.04 0.03 -0.04 7.44 7.13 3ikbB1 TRP 169 HZ3 -1.46 0.02 -0.00 -0.04 7.13 5.65 3ikbB1 TRP 169 HH2 -0.60 0.03 0.00 -0.04 7.19 6.58 3ikbB1 SER 171 HA -0.09 -0.08 0.32 -0.75 4.49 3.88 3ikbB1 SER 171 HB2 -0.02 -0.01 0.13 -0.04 3.95 4.01 3ikbB1 SER 171 HB3 -0.05 0.07 0.07 -0.04 3.93 3.99 3ikbB1 ARG 172 H -0.21 0.56 -1.03 -0.55 8.46 7.22 3ikbB1 ARG 172 HA -0.29 0.05 0.55 -0.75 4.34 3.90 3ikbB1 ARG 172 HB2 -0.37 0.05 0.07 -0.04 1.90 1.61 3ikbB1 ARG 172 HB3 -0.48 -0.10 0.12 -0.04 1.80 1.30 3ikbB1 ARG 172 HG2 -0.13 -0.04 -0.01 -0.04 1.67 1.44 3ikbB1 ARG 172 HG3 -0.10 0.21 -0.03 -0.04 1.67 1.71 3ikbB1 ARG 172 HD2 0.00 -0.05 -0.11 -0.04 3.22 3.02 3ikbB1 ARG 172 HD3 -0.06 -0.05 -0.01 -0.04 3.22 3.06 3ikbB1 HIS 173 H -0.58 0.29 -0.00 -0.55 8.41 7.58 3ikbB1 HIS 173 HA -0.67 0.12 0.80 -0.75 4.63 4.14 3ikbB1 HIS 173 HB2 -2.12 0.06 0.16 -0.04 3.26 1.33 3ikbB1 HIS 173 HB3 -2.29 -0.11 0.15 -0.04 3.20 0.92 3ikbB1 HIS 173 HD2 0.25 -0.02 0.02 -0.04 6.97 7.17 3ikbB1 HIS 173 HE1 -0.27 -0.06 -0.03 -0.04 7.75 7.35 3ikbB1 PRO 174 HA -0.21 0.08 0.27 -0.51 4.44 4.07 3ikbB1 PRO 174 HB2 -0.05 0.01 0.00 -0.04 2.28 2.20 3ikbB1 PRO 174 HB3 -0.10 0.12 0.10 -0.04 2.02 2.10 3ikbB1 PRO 174 HG2 -0.00 -0.03 0.03 -0.04 2.03 1.99 3ikbB1 PRO 174 HG3 -0.07 0.10 0.05 -0.04 2.03 2.06 3ikbB1 PRO 174 HD2 -0.19 0.13 0.03 -0.04 3.68 3.60 3ikbB1 PRO 174 HD3 -0.25 0.37 -0.18 -0.04 3.65 3.54 3ikbB1 TRP 175 H -0.20 0.15 -0.35 -0.55 7.97 7.03 3ikbB1 TRP 175 HA -0.01 0.09 0.49 -0.75 4.62 4.43 3ikbB1 TRP 175 HB2 0.03 0.03 0.06 -0.04 3.23 3.31 3ikbB1 TRP 175 HB3 -0.00 0.04 0.08 -0.04 3.23 3.31 3ikbB1 TRP 175 HD1 -0.03 0.03 0.02 -0.04 7.22 7.20 3ikbB1 TRP 175 HE1 0.05 0.05 0.06 -0.04 10.20 10.32 3ikbB1 TRP 175 HE3 0.13 -0.03 -0.36 -0.04 7.59 7.29 3ikbB1 TRP 175 HZ2 0.07 -0.03 0.01 -0.04 7.44 7.45 3ikbB1 TRP 175 HZ3 0.34 0.06 -0.25 -0.04 7.13 7.23 3ikbB1 TRP 175 HH2 0.27 0.02 0.01 -0.04 7.19 7.45 3ikbB1 PHE 176 H -0.58 0.63 -0.25 -0.55 8.34 7.58 3ikbB1 PHE 176 HA 0.07 0.05 0.45 -0.75 4.62 4.43 3ikbB1 PHE 176 HB2 -0.72 -0.00 0.11 -0.04 3.15 2.49 3ikbB1 PHE 176 HB3 -0.41 0.08 0.14 -0.04 3.06 2.83 3ikbB1 PHE 176 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.19 3ikbB1 PHE 176 HE2 -0.89 0.04 -0.02 -0.04 7.38 6.46 3ikbB1 PHE 176 HZ -1.41 0.03 -0.03 -0.04 7.32 5.87 3ikbB1 GLU 177 H -0.06 0.21 -0.02 -0.55 8.60 8.19 3ikbB1 GLU 177 HA -0.35 0.07 0.49 -0.75 4.29 3.75 3ikbB1 GLU 177 HB2 -0.04 0.05 0.08 -0.04 2.09 2.14 3ikbB1 GLU 177 HB3 -0.04 0.04 0.02 -0.04 1.99 1.96 3ikbB1 GLU 177 HG2 -0.06 -0.00 -0.02 -0.04 2.34 2.21 3ikbB1 GLU 177 HG3 0.12 -0.02 -0.00 -0.04 2.34 2.40 3ikbB1 ALA 178 H -0.04 0.28 -0.32 -0.55 8.40 7.77 3ikbB1 ALA 178 HA -0.02 0.13 0.45 -0.75 4.34 4.14 3ikbB1 ALA 178 HB3 0.03 -0.03 0.05 -0.04 1.41 1.42 3ikbB1 GLN 179 H 0.01 0.23 -0.16 -0.55 8.47 8.01 3ikbB1 GLN 179 HA 0.04 0.18 0.91 -0.75 4.36 4.73 3ikbB1 GLN 179 HB2 0.19 0.10 0.18 -0.04 2.15 2.58 3ikbB1 GLN 179 HB3 0.14 -0.02 0.03 -0.04 2.02 2.13 3ikbB1 GLN 179 HG2 0.07 0.03 -0.04 -0.04 2.40 2.41 3ikbB1 GLN 179 HG3 0.08 -0.05 -0.51 -0.04 2.39 1.86 3ikbB1 GLN 179 HE21 0.06 -0.03 -0.02 -0.04 6.97 6.94 3ikbB1 GLN 179 HE22 0.06 0.03 -0.05 -0.04 7.69 7.68 3ikbB1 VAL 180 H -0.00 0.35 0.32 -0.55 8.24 8.35 3ikbB1 VAL 180 HA -0.38 0.04 0.27 -0.75 4.13 3.29 3ikbB1 VAL 180 HB -0.38 0.05 0.33 -0.04 2.12 2.08 3ikbB1 VAL 180 HG13 -0.26 -0.01 -0.01 -0.04 0.97 0.65 3ikbB1 VAL 180 HG23 0.33 0.02 0.05 -0.04 0.95 1.31 3ikbB1 VAL 181 H -0.52 0.57 0.14 -0.55 8.24 7.88 3ikbB1 VAL 181 HA -0.41 0.00 0.43 -0.75 4.13 3.40 3ikbB1 VAL 181 HB -0.46 0.09 0.14 -0.04 2.12 1.85 3ikbB1 VAL 181 HG13 -0.19 0.03 -0.04 -0.04 0.97 0.73 3ikbB1 VAL 181 HG23 -1.44 -0.02 -0.02 -0.04 0.95 -0.58 3ikbB1 PRO 182 HA -0.04 0.08 0.57 -0.51 4.44 4.54 3ikbB1 PRO 182 HB2 -0.00 0.07 -0.02 -0.04 2.28 2.29 3ikbB1 PRO 182 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 3ikbB1 PRO 182 HG2 -0.03 0.20 -0.12 -0.04 2.03 2.04 3ikbB1 PRO 182 HG3 -0.05 -0.00 -0.01 -0.04 2.03 1.93 3ikbB1 PRO 182 HD2 -0.10 -0.02 -0.73 -0.04 3.68 2.79 3ikbB1 PRO 182 HD3 -0.17 0.18 -0.11 -0.04 3.65 3.51 3ikbB1 ASP 183 H 0.00 0.48 -0.24 -0.55 8.40 8.09 3ikbB1 ASP 183 HA 0.09 -0.00 0.54 -0.75 4.63 4.51 3ikbB1 ASP 183 HB2 0.16 0.16 0.17 -0.04 2.71 3.16 3ikbB1 ASP 183 HB3 0.26 0.06 0.11 -0.04 2.70 3.09 3ikbB1 LEU 184 H -0.01 0.54 0.02 -0.55 8.37 8.38 3ikbB1 LEU 184 HA -0.13 -0.03 0.37 -0.75 4.35 3.81 3ikbB1 LEU 184 HB2 -0.80 -0.05 0.08 -0.04 1.64 0.83 3ikbB1 LEU 184 HB3 -0.28 0.22 0.22 -0.04 1.64 1.76 3ikbB1 LEU 184 HG -0.21 0.06 -0.26 -0.04 1.64 1.19 3ikbB1 LEU 184 HD13 -0.81 -0.03 -0.05 -0.04 0.93 -0.00 3ikbB1 LEU 184 HD23 -0.19 0.00 -0.04 -0.04 0.89 0.62 3ikbB1 LYS 185 H -0.06 0.57 -0.15 -0.55 8.42 8.23 3ikbB1 LYS 185 HA -0.01 0.05 0.32 -0.75 4.32 3.92 3ikbB1 LYS 185 HB2 -0.01 0.05 0.22 -0.04 1.87 2.09 3ikbB1 LYS 185 HB3 0.00 -0.10 0.06 -0.04 1.79 1.71 3ikbB1 LYS 185 HG2 0.00 0.09 0.55 -0.04 1.46 2.06 3ikbB1 LYS 185 HG3 -0.03 0.23 0.24 -0.04 1.46 1.86 3ikbB1 LYS 185 HD2 -0.00 -0.11 0.03 -0.04 1.69 1.57 3ikbB1 LYS 185 HD3 0.01 -0.11 0.06 -0.04 1.68 1.61 3ikbB1 LYS 185 HE2 0.02 -0.19 -0.04 -0.04 2.99 2.74 3ikbB1 LYS 185 HE3 0.03 0.26 -0.28 -0.04 2.99 2.95 3ikbB1 LYS 186 H 0.02 0.45 -0.20 -0.55 8.42 8.14 3ikbB1 LYS 186 HA 0.02 -0.02 0.37 -0.75 4.32 3.94 3ikbB1 LYS 186 HB2 0.03 0.04 0.16 -0.04 1.87 2.07 3ikbB1 LYS 186 HB3 0.05 0.10 0.24 -0.04 1.79 2.14 3ikbB1 LYS 186 HG2 0.04 0.00 -0.16 -0.04 1.46 1.30 3ikbB1 LYS 186 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 3ikbB1 LYS 186 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 3ikbB1 LYS 186 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 3ikbB1 LYS 186 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 3ikbB1 LYS 186 HE3 0.02 0.05 0.02 -0.04 2.99 3.03 3ikbB1 ILE 187 H 0.07 0.71 -0.05 -0.55 8.25 8.43 3ikbB1 ILE 187 HA 0.04 -0.01 0.41 -0.75 4.18 3.88 3ikbB1 ILE 187 HB 0.14 0.10 0.12 -0.04 1.89 2.20 3ikbB1 ILE 187 HG12 0.10 -0.04 0.02 -0.04 1.49 1.53 3ikbB1 ILE 187 HG13 0.12 -0.02 0.06 -0.04 1.21 1.32 3ikbB1 ILE 187 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.83 3ikbB1 ILE 187 HD13 0.29 -0.01 -0.10 -0.04 0.88 1.02 3ikbB1 ILE 188 H 0.02 0.62 -0.13 -0.55 8.25 8.20 3ikbB1 ILE 188 HA -0.01 0.01 0.40 -0.75 4.18 3.83 3ikbB1 ILE 188 HB 0.03 0.18 0.07 -0.04 1.89 2.12 3ikbB1 ILE 188 HG12 0.04 -0.07 -0.06 -0.04 1.49 1.36 3ikbB1 ILE 188 HG13 -0.01 0.06 0.00 -0.04 1.21 1.22 3ikbB1 ILE 188 HG23 0.12 -0.03 -0.19 -0.04 0.93 0.79 3ikbB1 ILE 188 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.69 3ikbB1 GLN 189 H 0.01 0.66 -0.11 -0.55 8.47 8.49 3ikbB1 GLN 189 HA 0.01 -0.03 0.43 -0.75 4.36 4.01 3ikbB1 GLN 189 HB2 0.01 0.14 0.17 -0.04 2.15 2.43 3ikbB1 GLN 189 HB3 0.01 -0.09 0.01 -0.04 2.02 1.91 3ikbB1 GLN 189 HG2 0.02 0.19 0.08 -0.04 2.40 2.65 3ikbB1 GLN 189 HG3 0.02 -0.07 0.03 -0.04 2.39 2.33 3ikbB1 GLN 189 HE21 0.04 -0.04 -0.00 -0.04 6.97 6.93 3ikbB1 GLN 189 HE22 0.02 -0.02 0.03 -0.04 7.69 7.68 3ikbB1 GLN 190 H -0.00 0.52 -0.22 -0.55 8.47 8.23 3ikbB1 GLN 190 HA -0.02 -0.04 0.37 -0.75 4.36 3.92 3ikbB1 GLN 190 HB2 -0.00 0.19 0.19 -0.04 2.15 2.49 3ikbB1 GLN 190 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.93 3ikbB1 GLN 190 HG2 -0.00 -0.09 0.03 -0.04 2.40 2.30 3ikbB1 GLN 190 HG3 0.01 0.22 0.07 -0.04 2.39 2.65 3ikbB1 GLN 190 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 3ikbB1 GLN 190 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 3ikbB1 ILE 191 H -0.05 0.48 -0.16 -0.55 8.25 7.97 3ikbB1 ILE 191 HA -0.10 0.06 0.51 -0.75 4.18 3.90 3ikbB1 ILE 191 HB -0.11 0.05 0.14 -0.04 1.89 1.93 3ikbB1 ILE 191 HG12 -0.06 -0.01 0.00 -0.04 1.49 1.38 3ikbB1 ILE 191 HG13 -0.04 0.06 0.05 -0.04 1.21 1.24 3ikbB1 ILE 191 HG23 -0.18 0.00 -0.10 -0.04 0.93 0.61 3ikbB1 ILE 191 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 3ikbB1 ILE 192 H -0.12 0.61 -0.02 -0.55 8.25 8.17 3ikbB1 ILE 192 HA -0.50 0.18 0.46 -0.75 4.18 3.57 3ikbB1 ILE 192 HB -0.19 -0.05 0.08 -0.04 1.89 1.69 3ikbB1 ILE 192 HG12 -0.03 0.29 0.00 -0.04 1.49 1.71 3ikbB1 ILE 192 HG13 0.00 -0.03 -0.10 -0.04 1.21 1.04 3ikbB1 ILE 192 HG23 -0.35 0.00 -0.07 -0.04 0.93 0.47 3ikbB1 ILE 192 HD13 0.16 -0.03 -0.09 -0.04 0.88 0.88 3ikbB1 GLN 193 H -0.08 0.49 -0.13 -0.55 8.47 8.21 3ikbB1 GLN 193 HA -0.03 0.00 0.81 -0.75 4.36 4.39 3ikbB1 GLN 193 HB2 -0.02 0.00 0.07 -0.04 2.15 2.15 3ikbB1 GLN 193 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 3ikbB1 GLN 193 HG2 0.01 -0.02 -0.05 -0.04 2.40 2.30 3ikbB1 GLN 193 HG3 -0.01 0.12 0.07 -0.04 2.39 2.54 3ikbB1 GLN 193 HE21 0.01 -0.07 0.01 -0.04 6.97 6.88 3ikbB1 GLN 193 HE22 0.01 0.01 0.03 -0.04 7.69 7.71 3ikbB1 SER 194 H -0.10 0.28 -0.43 -0.55 8.46 7.66 3ikbB1 SER 194 HA -0.05 -0.03 0.43 -0.75 4.49 4.09 3ikbB1 SER 194 HB2 -0.05 -0.14 0.18 -0.04 3.95 3.90 3ikbB1 SER 194 HB3 -0.07 0.45 0.29 -0.04 3.93 4.56 3ikbB1 SER 195 H -0.10 0.08 -1.27 -0.55 8.46 6.62 3ikbB1 SER 195 HA -0.01 0.02 -0.05 -0.75 4.49 3.70 3ikbB1 SER 195 HB2 -0.03 0.30 0.52 -0.04 3.95 4.70 3ikbB1 SER 195 HB3 -0.05 0.03 -0.00 -0.04 3.93 3.86