============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 4 1.000 41.155 17.782 27.863 -99.200 -91.000 TYR 7 0.840 36.870 20.633 18.676 -99.200 -91.000 HIS 22 0.900 21.954 13.333 0.675 -99.200 -91.000 TRP 31 1.040 24.447 20.478 6.225 -99.200 -91.000 TRP6 31 1.020 25.690 18.849 7.378 -99.200 -91.000 HIS 38 0.900 49.069 21.548 9.522 -99.200 -91.000 PHE 42 1.000 45.537 27.414 23.715 -99.200 -91.000 TYR 45 0.840 38.791 23.788 28.954 -99.200 -91.000 HIS 52 0.900 36.391 30.215 44.331 -99.200 -91.000 PHE 57 1.000 44.902 30.125 29.048 -99.200 -91.000 PHE 69 1.000 50.687 23.329 23.212 -99.200 -91.000 PHE 70 1.000 53.765 23.744 19.573 -99.200 -91.000 TYR 72 0.840 49.666 28.614 26.772 -99.200 -91.000 HIS 73 0.900 52.987 30.127 29.011 -99.200 -91.000 PHE 79 1.000 44.750 32.824 23.830 -99.200 -91.000 TYR 94 0.840 21.641 31.625 25.472 -99.200 -91.000 PHE 109 1.000 46.093 31.084 13.069 -99.200 -91.000 TYR 113 0.840 53.468 34.818 5.141 -99.200 -91.000 HIS 115 0.900 57.569 37.923 0.894 -99.200 -91.000 TRP 124 1.040 62.540 37.176 22.945 -99.200 -91.000 TRP6 124 1.020 64.102 35.483 23.472 -99.200 -91.000 PHE 133 1.000 60.998 28.751 27.009 -99.200 -91.000 PHE 145 1.000 51.053 23.100 0.391 -99.200 -91.000 TYR 148 0.840 47.482 29.071 8.594 -99.200 -91.000 HIS 153 0.900 48.095 35.905 14.568 -99.200 -91.000 PHE 154 1.000 41.597 30.255 20.296 -99.200 -91.000 PHE 155 1.000 39.848 29.581 12.106 -99.200 -91.000 PHE 157 1.000 38.566 24.553 16.418 -99.200 -91.000 TYR 161 0.840 25.542 27.894 27.275 -99.200 -91.000 PHE 170 1.000 30.890 21.397 28.540 -99.200 -91.000 TYR 175 0.840 28.389 30.118 10.753 -99.200 -91.000 PHE 178 1.000 32.313 30.129 16.563 -99.200 -91.000 PHE 181 1.000 26.419 34.914 22.636 -99.200 -91.000 TYR 190 0.840 34.077 35.474 13.988 -99.200 -91.000 PHE 205 1.000 35.609 26.376 -0.425 -99.200 -91.000 PHE 210 1.000 39.986 28.009 1.530 -99.200 -91.000 TYR 222 0.840 54.693 42.275 2.644 -99.200 -91.000 HIS 236 0.900 22.090 21.049 10.718 -99.200 -91.000 HIS 247 0.900 17.205 13.377 12.552 -99.200 -91.000 PHE 260 1.000 47.688 19.479 5.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdnA1 GLN 52 HA -0.03 -0.07 0.16 -0.75 4.36 3.66 1xdnA1 GLN 52 HB2 0.02 0.02 0.00 -0.04 2.15 2.16 1xdnA1 GLN 52 HB3 0.05 -0.01 0.12 -0.04 2.02 2.14 1xdnA1 GLN 52 HG2 -0.06 0.00 0.06 -0.04 2.40 2.35 1xdnA1 GLN 52 HG3 -0.09 0.06 0.05 -0.04 2.39 2.38 1xdnA1 GLN 52 HE21 -0.22 0.47 0.04 -0.04 6.97 7.22 1xdnA1 GLN 52 HE22 -0.13 -0.01 0.04 -0.04 7.69 7.55 1xdnA1 SER 53 H 0.01 0.21 0.09 -0.55 8.46 8.23 1xdnA1 SER 53 HA 0.04 0.09 0.30 -0.75 4.49 4.17 1xdnA1 SER 53 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 1xdnA1 SER 53 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 1xdnA1 ASP 54 H 0.01 0.02 -0.38 -0.55 8.40 7.50 1xdnA1 ASP 54 HA 0.07 0.19 0.67 -0.75 4.63 4.81 1xdnA1 ASP 54 HB2 -0.05 -0.04 -0.09 -0.04 2.71 2.49 1xdnA1 ASP 54 HB3 0.04 0.00 -0.01 -0.04 2.70 2.68 1xdnA1 PHE 55 H 0.13 0.42 -0.32 -0.55 8.34 8.02 1xdnA1 PHE 55 HA -0.21 -0.00 0.42 -0.75 4.62 4.07 1xdnA1 PHE 55 HB2 -0.18 -0.19 0.02 -0.04 3.15 2.75 1xdnA1 PHE 55 HB3 -0.06 0.25 0.10 -0.04 3.06 3.32 1xdnA1 PHE 55 HD2 -0.09 0.01 -0.19 -0.04 7.28 6.96 1xdnA1 PHE 55 HE2 0.02 0.05 -0.24 -0.04 7.38 7.17 1xdnA1 PHE 55 HZ 0.03 0.29 -0.19 -0.04 7.32 7.41 1xdnA1 SER 56 H -0.11 0.14 -0.02 -0.55 8.46 7.93 1xdnA1 SER 56 HA -0.26 0.20 0.75 -0.75 4.49 4.42 1xdnA1 SER 56 HB2 0.07 0.04 -0.18 -0.04 3.95 3.84 1xdnA1 SER 56 HB3 -0.17 -0.07 0.01 -0.04 3.93 3.66 1xdnA1 PRO 57 HA -0.32 0.01 0.38 -0.51 4.44 4.01 1xdnA1 PRO 57 HB2 -0.07 0.04 -0.01 -0.04 2.28 2.21 1xdnA1 PRO 57 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 1xdnA1 PRO 57 HG2 -0.03 -0.01 0.02 -0.04 2.03 1.98 1xdnA1 PRO 57 HG3 0.04 0.04 -0.02 -0.04 2.03 2.05 1xdnA1 PRO 57 HD2 -0.18 0.06 0.12 -0.04 3.68 3.64 1xdnA1 PRO 57 HD3 -0.39 0.22 -0.05 -0.04 3.65 3.39 1xdnA1 TYR 58 H 0.15 0.08 0.12 -0.55 8.29 8.09 1xdnA1 TYR 58 HA -0.05 0.11 0.54 -0.75 4.56 4.41 1xdnA1 TYR 58 HB2 0.07 0.03 0.04 -0.04 3.06 3.16 1xdnA1 TYR 58 HB3 0.10 0.01 0.05 -0.04 2.98 3.11 1xdnA1 TYR 58 HD2 0.03 0.11 -0.00 -0.04 7.15 7.25 1xdnA1 TYR 58 HE2 -0.14 0.01 -0.08 -0.04 6.85 6.60 1xdnA1 ILE 59 H -1.09 0.12 0.09 -0.55 8.25 6.82 1xdnA1 ILE 59 HA -0.12 0.21 0.92 -0.75 4.18 4.43 1xdnA1 ILE 59 HB -0.19 0.18 0.07 -0.04 1.89 1.91 1xdnA1 ILE 59 HG12 -1.15 -0.05 -0.02 -0.04 1.49 0.23 1xdnA1 ILE 59 HG13 -0.45 -0.03 -0.23 -0.04 1.21 0.46 1xdnA1 ILE 59 HG23 -0.28 -0.00 -0.16 -0.04 0.93 0.45 1xdnA1 ILE 59 HD13 -0.24 0.02 -0.11 -0.04 0.88 0.50 1xdnA1 GLU 60 H -0.04 0.12 0.11 -0.55 8.60 8.25 1xdnA1 GLU 60 HA 0.02 0.17 0.70 -0.75 4.29 4.43 1xdnA1 GLU 60 HB2 0.01 -0.02 0.05 -0.04 2.09 2.08 1xdnA1 GLU 60 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 1xdnA1 GLU 60 HG2 0.06 0.04 0.03 -0.04 2.34 2.43 1xdnA1 GLU 60 HG3 0.05 -0.02 -0.14 -0.04 2.34 2.18 1xdnA1 ILE 61 H 0.01 0.26 0.06 -0.55 8.25 8.03 1xdnA1 ILE 61 HA -0.03 0.15 0.80 -0.75 4.18 4.35 1xdnA1 ILE 61 HB -0.01 0.00 -0.09 -0.04 1.89 1.75 1xdnA1 ILE 61 HG12 -0.07 0.04 -0.30 -0.04 1.49 1.12 1xdnA1 ILE 61 HG13 -0.05 -0.05 -0.65 -0.04 1.21 0.41 1xdnA1 ILE 61 HG23 -0.01 0.04 -0.43 -0.04 0.93 0.49 1xdnA1 ILE 61 HD13 -0.06 0.01 -0.17 -0.04 0.88 0.62 1xdnA1 ASP 62 H 0.00 0.20 0.12 -0.55 8.40 8.17 1xdnA1 ASP 62 HA 0.01 0.13 0.69 -0.75 4.63 4.72 1xdnA1 ASP 62 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 1xdnA1 ASP 62 HB3 0.01 0.12 0.10 -0.04 2.70 2.89 1xdnA1 LEU 63 H 0.02 0.10 0.17 -0.55 8.37 8.12 1xdnA1 LEU 63 HA 0.01 0.33 0.75 -0.75 4.35 4.68 1xdnA1 LEU 63 HB2 0.02 -0.08 0.05 -0.04 1.64 1.58 1xdnA1 LEU 63 HB3 0.01 0.08 0.08 -0.04 1.64 1.77 1xdnA1 LEU 63 HG 0.03 -0.05 0.08 -0.04 1.64 1.67 1xdnA1 LEU 63 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 1xdnA1 LEU 63 HD23 0.03 0.04 0.01 -0.04 0.89 0.93 1xdnA1 PRO 64 HA -0.00 -0.01 0.44 -0.51 4.44 4.35 1xdnA1 PRO 64 HB2 -0.03 0.00 -0.02 -0.04 2.28 2.20 1xdnA1 PRO 64 HB3 -0.04 0.02 0.06 -0.04 2.02 2.01 1xdnA1 PRO 64 HG2 -0.01 0.00 0.15 -0.04 2.03 2.13 1xdnA1 PRO 64 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1xdnA1 PRO 64 HD2 0.00 0.08 0.30 -0.04 3.68 4.02 1xdnA1 PRO 64 HD3 -0.00 0.30 0.29 -0.04 3.65 4.19 1xdnA1 SER 65 H 0.00 0.08 0.23 -0.55 8.46 8.23 1xdnA1 SER 65 HA 0.00 0.25 0.74 -0.75 4.49 4.73 1xdnA1 SER 65 HB2 0.01 -0.03 0.17 -0.04 3.95 4.05 1xdnA1 SER 65 HB3 0.01 0.19 0.11 -0.04 3.93 4.19 1xdnA1 GLU 66 H 0.00 0.22 0.17 -0.55 8.60 8.45 1xdnA1 GLU 66 HA -0.00 0.13 0.46 -0.75 4.29 4.13 1xdnA1 GLU 66 HB2 -0.00 0.08 0.14 -0.04 2.09 2.27 1xdnA1 GLU 66 HB3 0.00 -0.03 0.16 -0.04 1.99 2.08 1xdnA1 GLU 66 HG2 0.00 -0.01 -0.28 -0.04 2.34 2.01 1xdnA1 GLU 66 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1xdnA1 SER 67 H 0.01 0.11 -0.07 -0.55 8.46 7.96 1xdnA1 SER 67 HA 0.01 0.12 0.37 -0.75 4.49 4.23 1xdnA1 SER 67 HB2 0.01 0.08 0.05 -0.04 3.95 4.05 1xdnA1 SER 67 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 1xdnA1 ARG 68 H 0.01 0.02 -0.27 -0.55 8.46 7.67 1xdnA1 ARG 68 HA 0.03 0.10 0.42 -0.75 4.34 4.14 1xdnA1 ARG 68 HB2 0.02 -0.01 0.12 -0.04 1.90 1.99 1xdnA1 ARG 68 HB3 0.01 -0.01 0.13 -0.04 1.80 1.89 1xdnA1 ARG 68 HG2 0.02 0.04 -0.04 -0.04 1.67 1.65 1xdnA1 ARG 68 HG3 0.03 -0.02 -0.19 -0.04 1.67 1.44 1xdnA1 ARG 68 HD2 0.06 0.31 0.05 -0.04 3.22 3.60 1xdnA1 ARG 68 HD3 0.04 -0.06 0.08 -0.04 3.22 3.23 1xdnA1 ILE 69 H 0.01 0.55 -0.13 -0.55 8.25 8.13 1xdnA1 ILE 69 HA 0.00 0.01 0.38 -0.75 4.18 3.82 1xdnA1 ILE 69 HB 0.01 0.10 0.11 -0.04 1.89 2.07 1xdnA1 ILE 69 HG12 -0.01 0.08 -0.03 -0.04 1.49 1.49 1xdnA1 ILE 69 HG13 -0.02 0.03 -0.09 -0.04 1.21 1.10 1xdnA1 ILE 69 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.83 1xdnA1 ILE 69 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.67 1xdnA1 GLN 70 H 0.03 0.55 -0.13 -0.55 8.47 8.37 1xdnA1 GLN 70 HA 0.06 0.01 0.42 -0.75 4.36 4.09 1xdnA1 GLN 70 HB2 0.02 0.07 0.16 -0.04 2.15 2.36 1xdnA1 GLN 70 HB3 0.02 -0.02 0.02 -0.04 2.02 2.00 1xdnA1 GLN 70 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 1xdnA1 GLN 70 HG3 0.00 0.10 0.09 -0.04 2.39 2.54 1xdnA1 GLN 70 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1xdnA1 GLN 70 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 1xdnA1 SER 71 H 0.04 0.52 -0.21 -0.55 8.46 8.26 1xdnA1 SER 71 HA 0.04 0.02 0.45 -0.75 4.49 4.25 1xdnA1 SER 71 HB2 0.04 0.08 0.18 -0.04 3.95 4.21 1xdnA1 SER 71 HB3 0.04 0.00 0.01 -0.04 3.93 3.95 1xdnA1 LEU 72 H 0.03 0.62 -0.10 -0.55 8.37 8.37 1xdnA1 LEU 72 HA 0.04 0.03 0.45 -0.75 4.35 4.11 1xdnA1 LEU 72 HB2 -0.09 0.10 0.13 -0.04 1.64 1.75 1xdnA1 LEU 72 HB3 -0.08 -0.14 -0.04 -0.04 1.64 1.34 1xdnA1 LEU 72 HG 0.06 0.15 0.01 -0.04 1.64 1.82 1xdnA1 LEU 72 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.69 1xdnA1 LEU 72 HD23 0.30 0.03 -0.13 -0.04 0.89 1.05 1xdnA1 HIS 73 H 0.09 0.57 -0.18 -0.55 8.41 8.35 1xdnA1 HIS 73 HA -0.01 -0.09 0.55 -0.75 4.63 4.33 1xdnA1 HIS 73 HB2 -0.02 0.15 0.18 -0.04 3.26 3.54 1xdnA1 HIS 73 HB3 -0.01 -0.00 0.01 -0.04 3.20 3.14 1xdnA1 HIS 73 HD2 -0.06 0.26 -0.01 -0.04 6.97 7.12 1xdnA1 HIS 73 HE1 -0.07 -0.03 -0.05 -0.04 7.75 7.55 1xdnA1 LYS 74 H 0.09 0.59 -0.00 -0.55 8.42 8.54 1xdnA1 LYS 74 HA 0.06 0.01 0.30 -0.75 4.32 3.93 1xdnA1 LYS 74 HB2 0.05 0.02 0.14 -0.04 1.87 2.03 1xdnA1 LYS 74 HB3 0.05 0.04 0.15 -0.04 1.79 1.99 1xdnA1 LYS 74 HG2 0.04 -0.03 -0.00 -0.04 1.46 1.42 1xdnA1 LYS 74 HG3 0.05 0.03 -0.12 -0.04 1.46 1.38 1xdnA1 LYS 74 HD2 0.04 0.01 0.11 -0.04 1.69 1.80 1xdnA1 LYS 74 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 1xdnA1 LYS 74 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 1xdnA1 LYS 74 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1xdnA1 SER 75 H 0.02 0.52 -0.19 -0.55 8.46 8.26 1xdnA1 SER 75 HA 0.07 0.09 0.50 -0.75 4.49 4.39 1xdnA1 SER 75 HB2 -0.30 -0.03 0.14 -0.04 3.95 3.71 1xdnA1 SER 75 HB3 0.03 0.09 0.13 -0.04 3.93 4.14 1xdnA1 GLY 76 H 0.00 0.43 -0.50 -0.55 8.43 7.82 1xdnA1 GLY 76 HA2 0.01 0.02 0.34 -0.51 4.01 3.88 1xdnA1 GLY 76 HA3 -0.01 0.16 0.71 -0.51 4.01 4.36 1xdnA1 LEU 77 H -0.07 0.20 -0.22 -0.55 8.37 7.74 1xdnA1 LEU 77 HA 0.11 0.06 0.31 -0.75 4.35 4.07 1xdnA1 LEU 77 HB2 0.12 0.06 0.11 -0.04 1.64 1.89 1xdnA1 LEU 77 HB3 0.35 -0.07 -0.00 -0.04 1.64 1.88 1xdnA1 LEU 77 HG -0.38 0.07 -0.05 -0.04 1.64 1.24 1xdnA1 LEU 77 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.85 1xdnA1 LEU 77 HD23 -0.13 -0.01 0.02 -0.04 0.89 0.73 1xdnA1 ALA 78 H -0.04 0.53 -0.16 -0.55 8.40 8.19 1xdnA1 ALA 78 HA -0.14 0.02 0.26 -0.75 4.34 3.72 1xdnA1 ALA 78 HB3 -0.64 -0.02 -0.12 -0.04 1.41 0.59 1xdnA1 ALA 79 H 0.02 0.26 -0.38 -0.55 8.40 7.75 1xdnA1 ALA 79 HA 0.01 -0.02 0.53 -0.75 4.34 4.11 1xdnA1 ALA 79 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1xdnA1 GLN 80 H 0.17 0.32 -0.42 -0.55 8.47 7.99 1xdnA1 GLN 80 HA 0.03 0.09 0.58 -0.75 4.36 4.30 1xdnA1 GLN 80 HB2 0.00 0.16 0.15 -0.04 2.15 2.42 1xdnA1 GLN 80 HB3 -0.06 -0.19 0.21 -0.04 2.02 1.95 1xdnA1 GLN 80 HG2 0.06 -0.02 -0.01 -0.04 2.40 2.39 1xdnA1 GLN 80 HG3 0.08 0.16 0.01 -0.04 2.39 2.60 1xdnA1 GLN 80 HE21 0.04 0.01 -0.07 -0.04 6.97 6.91 1xdnA1 GLN 80 HE22 0.05 0.05 -0.07 -0.04 7.69 7.67 1xdnA1 GLU 81 H -0.25 0.07 0.18 -0.55 8.60 8.04 1xdnA1 GLU 81 HA 0.04 0.28 0.67 -0.75 4.29 4.52 1xdnA1 GLU 81 HB2 -0.13 -0.10 0.18 -0.04 2.09 2.00 1xdnA1 GLU 81 HB3 -0.08 0.03 -0.01 -0.04 1.99 1.88 1xdnA1 GLU 81 HG2 -0.00 0.06 -0.07 -0.04 2.34 2.28 1xdnA1 GLU 81 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1xdnA1 TRP 82 H 0.16 0.74 0.44 -0.55 7.97 8.75 1xdnA1 TRP 82 HA -0.17 0.11 0.98 -0.75 4.62 4.79 1xdnA1 TRP 82 HB2 -0.12 0.08 -0.26 -0.04 3.23 2.88 1xdnA1 TRP 82 HB3 -0.11 0.03 -0.13 -0.04 3.23 2.98 1xdnA1 TRP 82 HD1 -0.19 0.26 -0.40 -0.04 7.22 6.85 1xdnA1 TRP 82 HE1 -0.15 0.43 -0.07 -0.04 10.20 10.37 1xdnA1 TRP 82 HE3 -0.06 0.03 -0.46 -0.04 7.59 7.06 1xdnA1 TRP 82 HZ2 -0.00 -0.03 -0.26 -0.04 7.44 7.10 1xdnA1 TRP 82 HZ3 -0.02 0.09 -0.32 -0.04 7.13 6.84 1xdnA1 TRP 82 HH2 -0.00 0.05 -0.09 -0.04 7.19 7.11 1xdnA1 VAL 83 H 0.01 0.61 0.38 -0.55 8.24 8.69 1xdnA1 VAL 83 HA -0.10 0.28 1.02 -0.75 4.13 4.57 1xdnA1 VAL 83 HB -0.34 0.04 0.04 -0.04 2.12 1.81 1xdnA1 VAL 83 HG13 -0.61 -0.02 -0.07 -0.04 0.97 0.23 1xdnA1 VAL 83 HG23 -0.37 0.00 -0.05 -0.04 0.95 0.49 1xdnA1 ALA 84 H -0.15 0.46 0.31 -0.55 8.40 8.48 1xdnA1 ALA 84 HA -0.10 0.34 0.97 -0.75 4.34 4.80 1xdnA1 ALA 84 HB3 -0.31 -0.01 0.02 -0.04 1.41 1.07 1xdnA1 CYS 85 H -0.08 0.71 0.29 -0.55 8.50 8.88 1xdnA1 CYS 85 HA -0.05 0.19 0.86 -0.75 4.58 4.82 1xdnA1 CYS 85 HB2 0.08 0.05 -0.04 -0.04 2.97 3.01 1xdnA1 CYS 85 HB3 0.17 -0.04 0.04 -0.04 2.97 3.09 1xdnA1 GLU 86 H 0.15 0.15 0.16 -0.55 8.60 8.52 1xdnA1 GLU 86 HA 0.17 0.16 0.50 -0.75 4.29 4.36 1xdnA1 GLU 86 HB2 0.26 0.01 0.12 -0.04 2.09 2.44 1xdnA1 GLU 86 HB3 0.05 -0.04 0.08 -0.04 1.99 2.03 1xdnA1 GLU 86 HG2 -0.19 -0.03 -0.48 -0.04 2.34 1.60 1xdnA1 GLU 86 HG3 0.12 0.10 0.05 -0.04 2.34 2.56 1xdnA1 LYS 87 H 0.05 0.65 0.21 -0.55 8.42 8.79 1xdnA1 LYS 87 HA -0.03 0.10 0.71 -0.75 4.32 4.35 1xdnA1 LYS 87 HB2 -0.02 -0.07 -0.39 -0.04 1.87 1.35 1xdnA1 LYS 87 HB3 -0.06 -0.07 -0.20 -0.04 1.79 1.42 1xdnA1 LYS 87 HG2 -0.05 0.05 -0.30 -0.04 1.46 1.11 1xdnA1 LYS 87 HG3 -0.04 -0.00 -0.11 -0.04 1.46 1.26 1xdnA1 LYS 87 HD2 -0.02 0.04 -0.24 -0.04 1.69 1.42 1xdnA1 LYS 87 HD3 -0.06 0.01 -0.22 -0.04 1.68 1.37 1xdnA1 LYS 87 HE2 -0.02 -0.02 -0.13 -0.04 2.99 2.79 1xdnA1 LYS 87 HE3 0.01 -0.01 -0.13 -0.04 2.99 2.81 1xdnA1 VAL 88 H -0.16 0.19 0.01 -0.55 8.24 7.74 1xdnA1 VAL 88 HA -0.23 0.09 0.65 -0.75 4.13 3.88 1xdnA1 VAL 88 HB -0.49 -0.01 -0.01 -0.04 2.12 1.58 1xdnA1 VAL 88 HG13 -1.08 0.00 -0.31 -0.04 0.97 -0.47 1xdnA1 VAL 88 HG23 -1.48 0.02 -0.21 -0.04 0.95 -0.75 1xdnA1 HIS 89 H 0.24 0.18 0.06 -0.55 8.41 8.35 1xdnA1 HIS 89 HA 0.03 0.12 0.65 -0.75 4.63 4.68 1xdnA1 HIS 89 HB2 -0.07 -0.03 0.11 -0.04 3.26 3.23 1xdnA1 HIS 89 HB3 0.16 0.05 0.25 -0.04 3.20 3.61 1xdnA1 HIS 89 HD2 0.12 0.06 -0.00 -0.04 6.97 7.10 1xdnA1 HIS 89 HE1 0.22 -0.02 0.02 -0.04 7.75 7.93 1xdnA1 GLY 90 H 0.02 0.23 -0.12 -0.55 8.43 8.00 1xdnA1 GLY 90 HA2 -0.07 0.11 0.66 -0.51 4.01 4.21 1xdnA1 GLY 90 HA3 0.06 0.13 0.35 -0.51 4.01 4.04 1xdnA1 THR 91 H 0.07 0.65 0.34 -0.55 8.28 8.79 1xdnA1 THR 91 HA 0.12 0.11 0.78 -0.75 4.39 4.64 1xdnA1 THR 91 HB -0.10 0.09 -0.10 -0.04 4.32 4.17 1xdnA1 THR 91 HG23 0.17 0.03 -0.04 -0.04 1.22 1.34 1xdnA1 ASN 92 H 0.24 0.10 0.18 -0.55 8.53 8.50 1xdnA1 ASN 92 HA 0.29 0.14 0.55 -0.75 4.76 4.99 1xdnA1 ASN 92 HB2 0.24 0.02 0.13 -0.04 2.88 3.22 1xdnA1 ASN 92 HB3 0.24 -0.12 0.09 -0.04 2.79 2.95 1xdnA1 ASN 92 HD21 0.15 -0.03 -0.01 -0.04 7.03 7.10 1xdnA1 ASN 92 HD22 0.31 -0.00 0.01 -0.04 7.74 8.01 1xdnA1 PHE 93 H 0.26 0.61 0.45 -0.55 8.34 9.10 1xdnA1 PHE 93 HA 0.11 0.36 0.95 -0.75 4.62 5.28 1xdnA1 PHE 93 HB2 0.25 -0.00 -0.26 -0.04 3.15 3.09 1xdnA1 PHE 93 HB3 0.32 -0.08 -0.14 -0.04 3.06 3.12 1xdnA1 PHE 93 HD2 -0.06 -0.02 -0.14 -0.04 7.28 7.02 1xdnA1 PHE 93 HE2 -0.67 -0.03 -0.13 -0.04 7.38 6.51 1xdnA1 PHE 93 HZ -0.41 -0.05 -0.09 -0.04 7.32 6.73 1xdnA1 GLY 94 H -0.60 0.55 0.34 -0.55 8.43 8.18 1xdnA1 GLY 94 HA2 -0.07 0.24 0.92 -0.51 4.01 4.59 1xdnA1 GLY 94 HA3 0.02 0.00 0.31 -0.51 4.01 3.83 1xdnA1 ILE 95 H -0.19 0.75 0.31 -0.55 8.25 8.57 1xdnA1 ILE 95 HA -0.18 0.20 1.03 -0.75 4.18 4.48 1xdnA1 ILE 95 HB -0.21 -0.01 0.21 -0.04 1.89 1.84 1xdnA1 ILE 95 HG12 -0.12 0.00 -0.06 -0.04 1.49 1.27 1xdnA1 ILE 95 HG13 -0.41 -0.08 -0.27 -0.04 1.21 0.41 1xdnA1 ILE 95 HG23 -0.09 0.01 -0.10 -0.04 0.93 0.70 1xdnA1 ILE 95 HD13 -1.26 -0.00 -0.08 -0.04 0.88 -0.50 1xdnA1 TYR 96 H -0.11 0.73 0.38 -0.55 8.29 8.74 1xdnA1 TYR 96 HA -0.09 0.34 1.07 -0.75 4.56 5.12 1xdnA1 TYR 96 HB2 -0.18 -0.08 0.06 -0.04 3.06 2.82 1xdnA1 TYR 96 HB3 -0.08 0.04 -0.12 -0.04 2.98 2.78 1xdnA1 TYR 96 HD2 -0.09 0.06 -0.30 -0.04 7.15 6.79 1xdnA1 TYR 96 HE2 -0.01 0.08 -0.11 -0.04 6.85 6.77 1xdnA1 LEU 97 H -0.01 0.62 0.37 -0.55 8.37 8.79 1xdnA1 LEU 97 HA -0.02 0.25 0.93 -0.75 4.35 4.76 1xdnA1 LEU 97 HB2 -0.02 -0.02 -0.04 -0.04 1.64 1.52 1xdnA1 LEU 97 HB3 -0.01 -0.06 0.15 -0.04 1.64 1.68 1xdnA1 LEU 97 HG -0.00 0.02 -0.25 -0.04 1.64 1.36 1xdnA1 LEU 97 HD13 -0.00 0.03 -0.17 -0.04 0.93 0.75 1xdnA1 LEU 97 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.70 1xdnA1 ILE 98 H 0.01 0.65 0.29 -0.55 8.25 8.64 1xdnA1 ILE 98 HA 0.02 0.28 1.05 -0.75 4.18 4.78 1xdnA1 ILE 98 HB 0.01 -0.08 0.15 -0.04 1.89 1.92 1xdnA1 ILE 98 HG12 0.07 -0.07 -0.26 -0.04 1.49 1.19 1xdnA1 ILE 98 HG13 0.02 -0.06 -0.11 -0.04 1.21 1.02 1xdnA1 ILE 98 HG23 0.00 0.02 -0.11 -0.04 0.93 0.79 1xdnA1 ILE 98 HD13 0.16 0.04 -0.09 -0.04 0.88 0.94 1xdnA1 ASN 99 H -0.02 0.66 0.33 -0.55 8.53 8.96 1xdnA1 ASN 99 HA -0.06 0.05 0.80 -0.75 4.76 4.80 1xdnA1 ASN 99 HB2 -0.03 0.14 0.09 -0.04 2.88 3.03 1xdnA1 ASN 99 HB3 -0.04 -0.04 0.14 -0.04 2.79 2.80 1xdnA1 ASN 99 HD21 -0.05 0.31 0.04 -0.04 7.03 7.29 1xdnA1 ASN 99 HD22 -0.04 -0.05 -0.03 -0.04 7.74 7.57 1xdnA1 GLN 100 H -0.20 0.81 0.23 -0.55 8.47 8.77 1xdnA1 GLN 100 HA -0.15 0.14 0.71 -0.75 4.36 4.29 1xdnA1 GLN 100 HB2 -0.51 -0.03 -0.05 -0.04 2.15 1.52 1xdnA1 GLN 100 HB3 -0.25 -0.05 0.10 -0.04 2.02 1.78 1xdnA1 GLN 100 HG2 -0.05 0.04 -0.11 -0.04 2.40 2.24 1xdnA1 GLN 100 HG3 -0.06 0.04 -0.63 -0.04 2.39 1.70 1xdnA1 GLN 100 HE21 0.03 -0.03 -0.09 -0.04 6.97 6.85 1xdnA1 GLN 100 HE22 0.01 0.03 -0.11 -0.04 7.69 7.57 1xdnA1 GLY 101 H -0.13 0.18 -0.12 -0.55 8.43 7.82 1xdnA1 GLY 101 HA2 -0.07 0.04 0.32 -0.51 4.01 3.78 1xdnA1 GLY 101 HA3 -0.11 0.04 0.59 -0.51 4.01 4.01 1xdnA1 ASP 102 H 0.01 0.15 0.21 -0.55 8.40 8.22 1xdnA1 ASP 102 HA 0.01 0.18 0.66 -0.75 4.63 4.71 1xdnA1 ASP 102 HB2 0.09 0.01 0.07 -0.04 2.71 2.84 1xdnA1 ASP 102 HB3 0.04 0.01 0.14 -0.04 2.70 2.85 1xdnA1 HIS 103 H -0.29 0.24 -0.43 -0.55 8.41 7.39 1xdnA1 HIS 103 HA 0.00 0.19 0.65 -0.75 4.63 4.72 1xdnA1 HIS 103 HB2 0.01 -0.00 0.14 -0.04 3.26 3.36 1xdnA1 HIS 103 HB3 0.00 0.03 0.00 -0.04 3.20 3.19 1xdnA1 HIS 103 HD2 0.00 -0.16 -0.06 -0.04 6.97 6.71 1xdnA1 HIS 103 HE1 0.00 -0.05 0.00 -0.04 7.75 7.66 1xdnA1 GLU 104 H 0.12 0.29 0.20 -0.55 8.60 8.66 1xdnA1 GLU 104 HA -0.02 0.19 0.79 -0.75 4.29 4.50 1xdnA1 GLU 104 HB2 -0.00 0.06 -0.09 -0.04 2.09 2.01 1xdnA1 GLU 104 HB3 -0.01 0.02 -0.28 -0.04 1.99 1.68 1xdnA1 GLU 104 HG2 0.03 -0.07 -0.10 -0.04 2.34 2.16 1xdnA1 GLU 104 HG3 0.02 -0.01 -0.36 -0.04 2.34 1.96 1xdnA1 VAL 105 H 0.01 0.55 0.33 -0.55 8.24 8.58 1xdnA1 VAL 105 HA 0.03 0.13 0.97 -0.75 4.13 4.51 1xdnA1 VAL 105 HB 0.05 0.01 -0.20 -0.04 2.12 1.93 1xdnA1 VAL 105 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 1xdnA1 VAL 105 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1xdnA1 VAL 106 H -0.00 0.16 0.21 -0.55 8.24 8.06 1xdnA1 VAL 106 HA -0.10 0.40 1.08 -0.75 4.13 4.75 1xdnA1 VAL 106 HB -0.00 -0.05 0.18 -0.04 2.12 2.20 1xdnA1 VAL 106 HG13 -0.29 0.01 -0.07 -0.04 0.97 0.58 1xdnA1 VAL 106 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.91 1xdnA1 ARG 107 H -0.26 0.59 0.36 -0.55 8.46 8.60 1xdnA1 ARG 107 HA -0.23 0.15 0.84 -0.75 4.34 4.35 1xdnA1 ARG 107 HB2 -0.19 -0.01 -0.07 -0.04 1.90 1.58 1xdnA1 ARG 107 HB3 -0.20 -0.00 -0.00 -0.04 1.80 1.55 1xdnA1 ARG 107 HG2 -0.08 -0.06 -0.65 -0.04 1.67 0.84 1xdnA1 ARG 107 HG3 -0.09 -0.01 -0.18 -0.04 1.67 1.35 1xdnA1 ARG 107 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.08 1xdnA1 ARG 107 HD3 -0.03 0.11 0.07 -0.04 3.22 3.32 1xdnA1 PHE 108 H -0.06 0.23 0.20 -0.55 8.34 8.15 1xdnA1 PHE 108 HA -0.25 0.35 1.10 -0.75 4.62 5.07 1xdnA1 PHE 108 HB2 -0.08 -0.01 0.06 -0.04 3.15 3.08 1xdnA1 PHE 108 HB3 -0.49 0.04 0.02 -0.04 3.06 2.59 1xdnA1 PHE 108 HD2 0.05 0.05 -0.03 -0.04 7.28 7.31 1xdnA1 PHE 108 HE2 0.18 0.00 -0.09 -0.04 7.38 7.43 1xdnA1 PHE 108 HZ 0.23 0.01 -0.09 -0.04 7.32 7.44 1xdnA1 ALA 109 H -0.44 0.61 0.39 -0.55 8.40 8.41 1xdnA1 ALA 109 HA -0.28 0.20 1.11 -0.75 4.34 4.61 1xdnA1 ALA 109 HB3 0.02 -0.00 -0.20 -0.04 1.41 1.18 1xdnA1 LYS 110 H -0.33 0.44 0.24 -0.55 8.42 8.22 1xdnA1 LYS 110 HA -0.08 0.37 0.83 -0.75 4.32 4.69 1xdnA1 LYS 110 HB2 -0.21 -0.10 0.22 -0.04 1.87 1.74 1xdnA1 LYS 110 HB3 -1.15 0.04 0.08 -0.04 1.79 0.72 1xdnA1 LYS 110 HG2 -0.36 0.19 0.08 -0.04 1.46 1.32 1xdnA1 LYS 110 HG3 -0.19 -0.30 -0.08 -0.04 1.46 0.85 1xdnA1 LYS 110 HD2 -0.10 -0.03 0.01 -0.04 1.69 1.53 1xdnA1 LYS 110 HD3 -0.56 0.03 -0.03 -0.04 1.68 1.08 1xdnA1 LYS 110 HE2 -0.18 0.09 -0.11 -0.04 2.99 2.75 1xdnA1 LYS 110 HE3 -0.11 -0.06 -0.09 -0.04 2.99 2.69 1xdnA1 ARG 111 H 0.12 0.17 0.15 -0.55 8.46 8.34 1xdnA1 ARG 111 HA 0.21 0.05 0.24 -0.75 4.34 4.08 1xdnA1 ARG 111 HB2 0.19 -0.02 0.15 -0.04 1.90 2.17 1xdnA1 ARG 111 HB3 0.14 -0.03 0.15 -0.04 1.80 2.02 1xdnA1 ARG 111 HG2 0.13 0.01 -0.04 -0.04 1.67 1.73 1xdnA1 ARG 111 HG3 0.13 0.04 -0.36 -0.04 1.67 1.45 1xdnA1 ARG 111 HD2 0.14 0.01 -0.08 -0.04 3.22 3.25 1xdnA1 ARG 111 HD3 0.19 -0.01 0.01 -0.04 3.22 3.38 1xdnA1 SER 112 H -0.03 0.01 -0.26 -0.55 8.46 7.63 1xdnA1 SER 112 HA 0.05 0.20 0.61 -0.75 4.49 4.59 1xdnA1 SER 112 HB2 -0.04 0.03 0.10 -0.04 3.95 4.00 1xdnA1 SER 112 HB3 0.02 -0.03 -0.00 -0.04 3.93 3.88 1xdnA1 GLY 113 H -0.43 0.28 -0.27 -0.55 8.43 7.47 1xdnA1 GLY 113 HA2 -2.56 0.01 0.15 -0.51 4.01 1.10 1xdnA1 GLY 113 HA3 -0.71 0.21 0.70 -0.51 4.01 3.70 1xdnA1 ILE 114 H -0.58 0.12 0.03 -0.55 8.25 7.27 1xdnA1 ILE 114 HA -0.29 0.21 0.50 -0.75 4.18 3.85 1xdnA1 ILE 114 HB -0.22 -0.02 0.05 -0.04 1.89 1.66 1xdnA1 ILE 114 HG12 -0.52 0.03 -0.30 -0.04 1.49 0.66 1xdnA1 ILE 114 HG13 -0.30 -0.07 -0.16 -0.04 1.21 0.64 1xdnA1 ILE 114 HG23 -0.16 0.02 -0.02 -0.04 0.93 0.72 1xdnA1 ILE 114 HD13 -0.43 0.01 -0.27 -0.04 0.88 0.14 1xdnA1 ASP 116 HA 0.03 0.02 0.25 -0.75 4.63 4.18 1xdnA1 ASP 116 HB2 0.01 0.07 0.12 -0.04 2.71 2.87 1xdnA1 ASP 116 HB3 0.04 -0.07 0.06 -0.04 2.70 2.69 1xdnA1 PRO 117 HA 0.25 0.12 0.44 -0.51 4.44 4.74 1xdnA1 PRO 117 HB2 0.12 -0.02 0.03 -0.04 2.28 2.37 1xdnA1 PRO 117 HB3 0.17 0.04 0.16 -0.04 2.02 2.34 1xdnA1 PRO 117 HG2 0.08 0.04 0.09 -0.04 2.03 2.20 1xdnA1 PRO 117 HG3 0.11 0.07 0.12 -0.04 2.03 2.29 1xdnA1 PRO 117 HD2 0.06 0.06 0.17 -0.04 3.68 3.94 1xdnA1 PRO 117 HD3 0.06 0.16 0.18 -0.04 3.65 4.01 1xdnA1 ASN 118 H 0.10 0.09 -0.38 -0.55 8.53 7.79 1xdnA1 ASN 118 HA 0.08 0.15 0.83 -0.75 4.76 5.06 1xdnA1 ASN 118 HB2 0.06 0.03 0.03 -0.04 2.88 2.95 1xdnA1 ASN 118 HB3 0.05 -0.00 0.13 -0.04 2.79 2.92 1xdnA1 ASN 118 HD21 0.04 0.02 -0.10 -0.04 7.03 6.95 1xdnA1 ASN 118 HD22 0.04 0.05 -0.04 -0.04 7.74 7.75 1xdnA1 GLU 119 H 0.16 0.56 -0.24 -0.55 8.60 8.54 1xdnA1 GLU 119 HA 0.08 0.04 0.68 -0.75 4.29 4.33 1xdnA1 GLU 119 HB2 0.06 -0.00 0.04 -0.04 2.09 2.15 1xdnA1 GLU 119 HB3 0.13 0.13 0.08 -0.04 1.99 2.29 1xdnA1 GLU 119 HG2 0.14 0.00 -0.55 -0.04 2.34 1.89 1xdnA1 GLU 119 HG3 0.05 -0.03 -0.04 -0.04 2.34 2.28 1xdnA1 ASN 120 H 0.02 0.18 0.11 -0.55 8.53 8.29 1xdnA1 ASN 120 HA 0.09 -0.01 0.52 -0.75 4.76 4.60 1xdnA1 ASN 120 HB2 -0.30 0.06 0.04 -0.04 2.88 2.63 1xdnA1 ASN 120 HB3 -0.30 0.04 0.12 -0.04 2.79 2.61 1xdnA1 ASN 120 HD21 -0.99 0.02 -0.11 -0.04 7.03 5.91 1xdnA1 ASN 120 HD22 -0.95 0.06 -0.06 -0.04 7.74 6.75 1xdnA1 PHE 121 H 0.34 0.08 -0.01 -0.55 8.34 8.20 1xdnA1 PHE 121 HA -0.24 0.18 0.70 -0.75 4.62 4.51 1xdnA1 PHE 121 HB2 0.10 0.11 -0.28 -0.04 3.15 3.04 1xdnA1 PHE 121 HB3 0.36 -0.03 0.07 -0.04 3.06 3.42 1xdnA1 PHE 121 HD2 0.05 -0.01 -0.02 -0.04 7.28 7.26 1xdnA1 PHE 121 HE2 0.27 0.02 -0.02 -0.04 7.38 7.61 1xdnA1 PHE 121 HZ 0.32 -0.01 0.03 -0.04 7.32 7.61 1xdnA1 PHE 122 H -0.51 0.25 -0.05 -0.55 8.34 7.48 1xdnA1 PHE 122 HA -0.16 0.08 0.22 -0.75 4.62 4.01 1xdnA1 PHE 122 HB2 -0.35 0.11 -0.26 -0.04 3.15 2.60 1xdnA1 PHE 122 HB3 -0.19 0.05 0.05 -0.04 3.06 2.94 1xdnA1 PHE 122 HD2 -0.88 -0.03 -0.15 -0.04 7.28 6.18 1xdnA1 PHE 122 HE2 -0.24 0.08 -0.04 -0.04 7.38 7.13 1xdnA1 PHE 122 HZ -0.10 0.06 0.03 -0.04 7.32 7.27 1xdnA1 GLY 123 H 0.04 -0.03 -0.46 -0.55 8.43 7.44 1xdnA1 GLY 123 HA2 0.07 -0.03 0.18 -0.51 4.01 3.72 1xdnA1 GLY 123 HA3 0.02 0.16 0.30 -0.51 4.01 3.98 1xdnA1 TYR 124 H 0.33 0.44 -0.23 -0.55 8.29 8.28 1xdnA1 TYR 124 HA -0.08 0.10 0.08 -0.75 4.56 3.90 1xdnA1 TYR 124 HB2 -0.13 -0.02 0.02 -0.04 3.06 2.90 1xdnA1 TYR 124 HB3 0.11 0.20 0.04 -0.04 2.98 3.29 1xdnA1 TYR 124 HD2 0.11 0.04 -0.06 -0.04 7.15 7.19 1xdnA1 TYR 124 HE2 -0.42 0.08 -0.06 -0.04 6.85 6.41 1xdnA1 HIS 125 H -0.26 0.03 -0.46 -0.55 8.41 7.18 1xdnA1 HIS 125 HA -0.55 0.07 0.42 -0.75 4.63 3.82 1xdnA1 HIS 125 HB2 -0.16 -0.09 -0.12 -0.04 3.26 2.86 1xdnA1 HIS 125 HB3 -0.17 0.18 0.03 -0.04 3.20 3.19 1xdnA1 HIS 125 HD2 -0.14 0.01 0.10 -0.04 6.97 6.89 1xdnA1 HIS 125 HE1 0.03 0.37 -0.03 -0.04 7.75 8.07 1xdnA1 ILE 126 H -0.07 0.54 -0.25 -0.55 8.25 7.92 1xdnA1 ILE 126 HA -0.06 0.04 0.46 -0.75 4.18 3.87 1xdnA1 ILE 126 HB -0.04 -0.02 0.09 -0.04 1.89 1.88 1xdnA1 ILE 126 HG12 -0.06 -0.03 -0.02 -0.04 1.49 1.34 1xdnA1 ILE 126 HG13 -0.07 0.01 0.10 -0.04 1.21 1.22 1xdnA1 ILE 126 HG23 -0.12 0.02 -0.11 -0.04 0.93 0.69 1xdnA1 ILE 126 HD13 0.01 -0.04 -0.14 -0.04 0.88 0.67 1xdnA1 LEU 127 H -0.28 0.59 -0.32 -0.55 8.37 7.81 1xdnA1 LEU 127 HA -0.36 0.15 0.81 -0.75 4.35 4.20 1xdnA1 LEU 127 HB2 -0.86 0.14 0.02 -0.04 1.64 0.90 1xdnA1 LEU 127 HB3 -1.42 -0.07 0.09 -0.04 1.64 0.19 1xdnA1 LEU 127 HG -0.26 -0.05 -0.16 -0.04 1.64 1.13 1xdnA1 LEU 127 HD13 -0.11 0.00 -0.26 -0.04 0.93 0.52 1xdnA1 LEU 127 HD23 -0.22 0.06 -0.08 -0.04 0.89 0.60 1xdnA1 ILE 128 H -0.26 0.48 -0.13 -0.55 8.25 7.80 1xdnA1 ILE 128 HA -0.09 0.03 0.24 -0.75 4.18 3.61 1xdnA1 ILE 128 HB -0.10 0.15 0.18 -0.04 1.89 2.08 1xdnA1 ILE 128 HG12 -0.67 -0.02 -0.03 -0.04 1.49 0.74 1xdnA1 ILE 128 HG13 -0.44 0.04 0.00 -0.04 1.21 0.76 1xdnA1 ILE 128 HG23 0.17 -0.00 -0.12 -0.04 0.93 0.93 1xdnA1 ILE 128 HD13 -0.35 0.01 0.03 -0.04 0.88 0.53 1xdnA1 ASP 129 H -0.07 0.21 -0.15 -0.55 8.40 7.84 1xdnA1 ASP 129 HA 0.05 0.07 0.45 -0.75 4.63 4.44 1xdnA1 ASP 129 HB2 -0.03 0.03 0.08 -0.04 2.71 2.75 1xdnA1 ASP 129 HB3 0.01 0.02 -0.00 -0.04 2.70 2.69 1xdnA1 GLU 130 H -0.11 0.15 -0.24 -0.55 8.60 7.86 1xdnA1 GLU 130 HA 0.03 0.06 0.48 -0.75 4.29 4.10 1xdnA1 GLU 130 HB2 -0.06 -0.01 0.11 -0.04 2.09 2.09 1xdnA1 GLU 130 HB3 -0.22 0.12 0.17 -0.04 1.99 2.01 1xdnA1 GLU 130 HG2 0.10 -0.00 -0.24 -0.04 2.34 2.16 1xdnA1 GLU 130 HG3 0.06 0.00 0.02 -0.04 2.34 2.38 1xdnA1 PHE 131 H -0.09 0.64 -0.02 -0.55 8.34 8.32 1xdnA1 PHE 131 HA 0.06 0.03 0.30 -0.75 4.62 4.26 1xdnA1 PHE 131 HB2 0.21 0.06 0.05 -0.04 3.15 3.44 1xdnA1 PHE 131 HB3 0.31 -0.05 -0.07 -0.04 3.06 3.20 1xdnA1 PHE 131 HD2 -0.09 -0.02 -0.12 -0.04 7.28 7.02 1xdnA1 PHE 131 HE2 -0.12 -0.01 -0.10 -0.04 7.38 7.11 1xdnA1 PHE 131 HZ -0.26 -0.01 -0.15 -0.04 7.32 6.87 1xdnA1 THR 132 H 0.24 0.59 -0.26 -0.55 8.28 8.31 1xdnA1 THR 132 HA 0.18 -0.01 0.46 -0.75 4.39 4.27 1xdnA1 THR 132 HB 0.13 0.10 0.19 -0.04 4.32 4.70 1xdnA1 THR 132 HG23 0.10 -0.02 -0.05 -0.04 1.22 1.20 1xdnA1 ALA 133 H 0.10 0.55 -0.05 -0.55 8.40 8.45 1xdnA1 ALA 133 HA 0.06 -0.01 0.45 -0.75 4.34 4.09 1xdnA1 ALA 133 HB3 0.06 0.02 0.13 -0.04 1.41 1.58 1xdnA1 GLN 134 H 0.12 0.59 -0.19 -0.55 8.47 8.44 1xdnA1 GLN 134 HA 0.07 0.03 0.40 -0.75 4.36 4.11 1xdnA1 GLN 134 HB2 0.16 0.04 0.12 -0.04 2.15 2.43 1xdnA1 GLN 134 HB3 0.11 -0.07 -0.08 -0.04 2.02 1.94 1xdnA1 GLN 134 HG2 0.10 0.06 -0.09 -0.04 2.40 2.43 1xdnA1 GLN 134 HG3 0.12 0.10 0.04 -0.04 2.39 2.61 1xdnA1 GLN 134 HE21 0.19 0.02 -0.30 -0.04 6.97 6.85 1xdnA1 GLN 134 HE22 0.12 0.48 -0.23 -0.04 7.69 8.02 1xdnA1 ILE 135 H 0.09 0.69 -0.07 -0.55 8.25 8.42 1xdnA1 ILE 135 HA 0.02 0.00 0.40 -0.75 4.18 3.84 1xdnA1 ILE 135 HB 0.02 0.08 0.07 -0.04 1.89 2.02 1xdnA1 ILE 135 HG12 -0.05 0.01 -0.28 -0.04 1.49 1.13 1xdnA1 ILE 135 HG13 -0.02 -0.07 -0.06 -0.04 1.21 1.02 1xdnA1 ILE 135 HG23 0.03 0.03 -0.03 -0.04 0.93 0.92 1xdnA1 ILE 135 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.70 1xdnA1 ARG 136 H 0.05 0.49 -0.25 -0.55 8.46 8.20 1xdnA1 ARG 136 HA 0.02 -0.01 0.46 -0.75 4.34 4.05 1xdnA1 ARG 136 HB2 0.04 0.18 0.15 -0.04 1.90 2.23 1xdnA1 ARG 136 HB3 0.03 -0.06 0.00 -0.04 1.80 1.73 1xdnA1 ARG 136 HG2 0.03 -0.07 -0.01 -0.04 1.67 1.58 1xdnA1 ARG 136 HG3 0.04 0.15 0.07 -0.04 1.67 1.89 1xdnA1 ARG 136 HD2 0.04 0.02 -0.04 -0.04 3.22 3.20 1xdnA1 ARG 136 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1xdnA1 ILE 137 H 0.04 0.50 -0.15 -0.55 8.25 8.08 1xdnA1 ILE 137 HA 0.03 -0.01 0.46 -0.75 4.18 3.90 1xdnA1 ILE 137 HB 0.04 0.14 0.23 -0.04 1.89 2.26 1xdnA1 ILE 137 HG12 0.03 -0.07 0.06 -0.04 1.49 1.47 1xdnA1 ILE 137 HG13 0.03 0.02 0.10 -0.04 1.21 1.32 1xdnA1 ILE 137 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.86 1xdnA1 ILE 137 HD13 0.04 -0.00 0.00 -0.04 0.88 0.87 1xdnA1 LEU 138 H 0.02 0.58 -0.13 -0.55 8.37 8.30 1xdnA1 LEU 138 HA 0.05 0.04 0.33 -0.75 4.35 4.01 1xdnA1 LEU 138 HB2 0.01 0.07 0.05 -0.04 1.64 1.73 1xdnA1 LEU 138 HB3 -0.01 0.08 0.11 -0.04 1.64 1.79 1xdnA1 LEU 138 HG -0.08 -0.04 -0.27 -0.04 1.64 1.21 1xdnA1 LEU 138 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1xdnA1 LEU 138 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1xdnA1 ASN 139 H -0.01 0.61 -0.18 -0.55 8.53 8.41 1xdnA1 ASN 139 HA -0.07 -0.03 0.39 -0.75 4.76 4.29 1xdnA1 ASN 139 HB2 -0.02 0.11 0.10 -0.04 2.88 3.03 1xdnA1 ASN 139 HB3 -0.01 0.08 0.04 -0.04 2.79 2.86 1xdnA1 ASN 139 HD21 -0.02 -0.06 -0.09 -0.04 7.03 6.82 1xdnA1 ASN 139 HD22 -0.01 0.04 -0.13 -0.04 7.74 7.60 1xdnA1 ASP 140 H 0.01 0.57 -0.20 -0.55 8.40 8.22 1xdnA1 ASP 140 HA 0.00 0.00 0.42 -0.75 4.63 4.31 1xdnA1 ASP 140 HB2 0.02 0.16 0.18 -0.04 2.71 3.03 1xdnA1 ASP 140 HB3 0.02 -0.06 -0.01 -0.04 2.70 2.60 1xdnA1 LEU 141 H 0.05 0.60 -0.16 -0.55 8.37 8.31 1xdnA1 LEU 141 HA 0.09 -0.00 0.44 -0.75 4.35 4.12 1xdnA1 LEU 141 HB2 0.20 0.14 0.15 -0.04 1.64 2.09 1xdnA1 LEU 141 HB3 0.36 -0.08 -0.03 -0.04 1.64 1.85 1xdnA1 LEU 141 HG 0.06 0.14 0.05 -0.04 1.64 1.85 1xdnA1 LEU 141 HD13 0.08 0.01 -0.12 -0.04 0.93 0.85 1xdnA1 LEU 141 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 1xdnA1 LEU 142 H -0.02 0.59 -0.15 -0.55 8.37 8.24 1xdnA1 LEU 142 HA -0.02 -0.01 0.41 -0.75 4.35 3.97 1xdnA1 LEU 142 HB2 -0.21 0.12 0.12 -0.04 1.64 1.64 1xdnA1 LEU 142 HB3 -0.45 -0.07 -0.07 -0.04 1.64 1.00 1xdnA1 LEU 142 HG -0.46 0.12 0.01 -0.04 1.64 1.27 1xdnA1 LEU 142 HD13 -0.29 -0.02 -0.14 -0.04 0.93 0.44 1xdnA1 LEU 142 HD23 -1.04 -0.02 -0.06 -0.04 0.89 -0.27 1xdnA1 LYS 143 H -0.04 0.67 -0.12 -0.55 8.42 8.38 1xdnA1 LYS 143 HA -0.03 -0.08 0.36 -0.75 4.32 3.81 1xdnA1 LYS 143 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 1xdnA1 LYS 143 HB3 -0.01 0.14 -0.03 -0.04 1.79 1.85 1xdnA1 LYS 143 HG2 -0.04 -0.11 -0.24 -0.04 1.46 1.02 1xdnA1 LYS 143 HG3 -0.05 0.08 -0.04 -0.04 1.46 1.40 1xdnA1 LYS 143 HD2 -0.02 -0.14 -0.23 -0.04 1.69 1.25 1xdnA1 LYS 143 HD3 -0.02 -0.03 -0.17 -0.04 1.68 1.42 1xdnA1 LYS 143 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1xdnA1 LYS 143 HE3 -0.01 0.14 -0.15 -0.04 2.99 2.94 1xdnA1 GLN 144 H 0.03 0.57 -0.21 -0.55 8.47 8.32 1xdnA1 GLN 144 HA 0.01 0.01 0.42 -0.75 4.36 4.05 1xdnA1 GLN 144 HB2 0.02 0.06 0.13 -0.04 2.15 2.32 1xdnA1 GLN 144 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 1xdnA1 GLN 144 HG2 -0.00 -0.01 -0.15 -0.04 2.40 2.20 1xdnA1 GLN 144 HG3 0.00 -0.05 0.03 -0.04 2.39 2.34 1xdnA1 GLN 144 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.88 1xdnA1 GLN 144 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1xdnA1 LYS 145 H 0.09 0.61 -0.08 -0.55 8.42 8.48 1xdnA1 LYS 145 HA -0.04 0.02 0.39 -0.75 4.32 3.93 1xdnA1 LYS 145 HB2 0.27 0.07 0.15 -0.04 1.87 2.32 1xdnA1 LYS 145 HB3 -0.08 -0.08 0.01 -0.04 1.79 1.60 1xdnA1 LYS 145 HG2 0.04 0.06 0.08 -0.04 1.46 1.60 1xdnA1 LYS 145 HG3 -0.01 -0.05 -0.00 -0.04 1.46 1.35 1xdnA1 LYS 145 HD2 -0.10 -0.02 0.04 -0.04 1.69 1.57 1xdnA1 LYS 145 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.54 1xdnA1 LYS 145 HE2 -0.17 0.02 -0.02 -0.04 2.99 2.77 1xdnA1 LYS 145 HE3 -0.25 -0.02 -0.03 -0.04 2.99 2.65 1xdnA1 TYR 146 H 0.14 0.58 -0.13 -0.55 8.29 8.33 1xdnA1 TYR 146 HA 0.01 0.09 0.55 -0.75 4.56 4.45 1xdnA1 TYR 146 HB2 -0.15 0.24 0.08 -0.04 3.06 3.19 1xdnA1 TYR 146 HB3 -0.05 -0.07 0.06 -0.04 2.98 2.88 1xdnA1 TYR 146 HD2 -0.03 0.05 0.03 -0.04 7.15 7.17 1xdnA1 TYR 146 HE2 0.11 -0.03 -0.03 -0.04 6.85 6.85 1xdnA1 GLY 147 H 0.03 0.32 -0.46 -0.55 8.43 7.78 1xdnA1 GLY 147 HA2 0.02 0.05 0.28 -0.51 4.01 3.84 1xdnA1 GLY 147 HA3 0.03 -0.03 0.35 -0.51 4.01 3.84 1xdnA1 LEU 148 H 0.03 0.47 0.03 -0.55 8.37 8.35 1xdnA1 LEU 148 HA 0.02 0.10 0.79 -0.75 4.35 4.50 1xdnA1 LEU 148 HB2 -0.03 -0.04 -0.04 -0.04 1.64 1.49 1xdnA1 LEU 148 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.58 1xdnA1 LEU 148 HG 0.06 -0.00 -0.38 -0.04 1.64 1.27 1xdnA1 LEU 148 HD13 -0.18 -0.02 -0.15 -0.04 0.93 0.54 1xdnA1 LEU 148 HD23 0.06 0.02 -0.12 -0.04 0.89 0.80 1xdnA1 SER 149 H 0.00 0.14 0.15 -0.55 8.46 8.21 1xdnA1 SER 149 HA -0.00 0.15 0.62 -0.75 4.49 4.50 1xdnA1 SER 149 HB2 -0.00 -0.00 0.05 -0.04 3.95 3.95 1xdnA1 SER 149 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 1xdnA1 ARG 150 H -0.01 0.15 -0.05 -0.55 8.46 7.99 1xdnA1 ARG 150 HA -0.02 0.16 0.66 -0.75 4.34 4.38 1xdnA1 ARG 150 HB2 -0.02 -0.00 -0.33 -0.04 1.90 1.51 1xdnA1 ARG 150 HB3 -0.02 -0.03 -0.07 -0.04 1.80 1.64 1xdnA1 ARG 150 HG2 -0.03 0.01 -0.24 -0.04 1.67 1.37 1xdnA1 ARG 150 HG3 -0.03 0.10 -0.03 -0.04 1.67 1.67 1xdnA1 ARG 150 HD2 -0.04 -0.06 -0.05 -0.04 3.22 3.02 1xdnA1 ARG 150 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1xdnA1 VAL 151 H -0.02 0.26 0.01 -0.55 8.24 7.94 1xdnA1 VAL 151 HA -0.00 0.10 0.82 -0.75 4.13 4.29 1xdnA1 VAL 151 HB -0.03 0.01 0.01 -0.04 2.12 2.07 1xdnA1 VAL 151 HG13 0.04 -0.03 -0.32 -0.04 0.97 0.61 1xdnA1 VAL 151 HG23 -0.09 0.00 -0.25 -0.04 0.95 0.57 1xdnA1 GLY 152 H -0.03 0.45 0.21 -0.55 8.43 8.51 1xdnA1 GLY 152 HA2 -0.04 -0.01 0.38 -0.51 4.01 3.83 1xdnA1 GLY 152 HA3 -0.06 0.02 0.08 -0.51 4.01 3.54 1xdnA1 ARG 153 H -0.03 0.35 0.02 -0.55 8.46 8.24 1xdnA1 ARG 153 HA 0.05 0.28 0.96 -0.75 4.34 4.87 1xdnA1 ARG 153 HB2 -0.10 -0.12 0.03 -0.04 1.90 1.67 1xdnA1 ARG 153 HB3 0.22 0.01 -0.12 -0.04 1.80 1.86 1xdnA1 ARG 153 HG2 0.08 0.04 0.11 -0.04 1.67 1.86 1xdnA1 ARG 153 HG3 -0.01 -0.03 -0.16 -0.04 1.67 1.43 1xdnA1 ARG 153 HD2 0.31 0.01 -0.07 -0.04 3.22 3.44 1xdnA1 ARG 153 HD3 0.13 -0.06 0.03 -0.04 3.22 3.28 1xdnA1 LEU 154 H 0.04 0.72 0.36 -0.55 8.37 8.95 1xdnA1 LEU 154 HA 0.10 0.17 1.01 -0.75 4.35 4.87 1xdnA1 LEU 154 HB2 0.00 -0.02 0.02 -0.04 1.64 1.60 1xdnA1 LEU 154 HB3 -0.01 -0.01 0.22 -0.04 1.64 1.79 1xdnA1 LEU 154 HG -0.05 -0.01 -0.27 -0.04 1.64 1.26 1xdnA1 LEU 154 HD13 -0.02 0.04 -0.06 -0.04 0.93 0.84 1xdnA1 LEU 154 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.71 1xdnA1 VAL 155 H -0.05 0.71 0.32 -0.55 8.24 8.68 1xdnA1 VAL 155 HA -0.46 0.27 1.07 -0.75 4.13 4.25 1xdnA1 VAL 155 HB -0.38 -0.07 0.06 -0.04 2.12 1.70 1xdnA1 VAL 155 HG13 -0.74 -0.00 -0.22 -0.04 0.97 -0.04 1xdnA1 VAL 155 HG23 -0.27 0.01 -0.29 -0.04 0.95 0.36 1xdnA1 LEU 156 H -0.24 0.76 0.30 -0.55 8.37 8.65 1xdnA1 LEU 156 HA -0.02 0.21 1.02 -0.75 4.35 4.81 1xdnA1 LEU 156 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 1xdnA1 LEU 156 HB3 -0.09 0.02 0.26 -0.04 1.64 1.80 1xdnA1 LEU 156 HG 0.22 -0.06 -0.15 -0.04 1.64 1.61 1xdnA1 LEU 156 HD13 0.13 0.04 0.00 -0.04 0.93 1.07 1xdnA1 LEU 156 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 1xdnA1 ASN 157 H -0.07 0.52 0.28 -0.55 8.53 8.71 1xdnA1 ASN 157 HA -0.10 0.23 1.10 -0.75 4.76 5.24 1xdnA1 ASN 157 HB2 -0.11 -0.04 0.09 -0.04 2.88 2.78 1xdnA1 ASN 157 HB3 -0.39 0.01 0.03 -0.04 2.79 2.40 1xdnA1 ASN 157 HD21 0.01 0.03 -0.11 -0.04 7.03 6.92 1xdnA1 ASN 157 HD22 -0.05 0.22 0.05 -0.04 7.74 7.91 1xdnA1 GLY 158 H -0.20 0.76 0.41 -0.55 8.43 8.85 1xdnA1 GLY 158 HA2 -2.52 0.01 0.55 -0.51 4.01 1.55 1xdnA1 GLY 158 HA3 -1.18 0.05 0.32 -0.51 4.01 2.69 1xdnA1 GLU 159 H -0.39 0.56 0.26 -0.55 8.60 8.49 1xdnA1 GLU 159 HA 0.20 0.24 0.90 -0.75 4.29 4.87 1xdnA1 GLU 159 HB2 0.37 0.00 -0.02 -0.04 2.09 2.40 1xdnA1 GLU 159 HB3 0.09 -0.08 0.02 -0.04 1.99 1.98 1xdnA1 GLU 159 HG2 0.01 -0.03 -0.31 -0.04 2.34 1.96 1xdnA1 GLU 159 HG3 0.13 0.11 -0.20 -0.04 2.34 2.34 1xdnA1 LEU 160 H 0.26 0.62 0.27 -0.55 8.37 8.97 1xdnA1 LEU 160 HA 0.19 0.24 0.90 -0.75 4.35 4.93 1xdnA1 LEU 160 HB2 -0.11 -0.03 0.05 -0.04 1.64 1.51 1xdnA1 LEU 160 HB3 0.13 -0.02 0.14 -0.04 1.64 1.84 1xdnA1 LEU 160 HG -0.05 0.05 -0.12 -0.04 1.64 1.48 1xdnA1 LEU 160 HD13 -0.17 0.03 -0.05 -0.04 0.93 0.70 1xdnA1 LEU 160 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1xdnA1 PHE 161 H -0.07 0.67 0.34 -0.55 8.34 8.73 1xdnA1 PHE 161 HA -0.06 0.14 0.84 -0.75 4.62 4.78 1xdnA1 PHE 161 HB2 -0.12 0.05 -0.08 -0.04 3.15 2.96 1xdnA1 PHE 161 HB3 -0.12 -0.05 -0.56 -0.04 3.06 2.29 1xdnA1 PHE 161 HD2 -0.13 0.10 -0.24 -0.04 7.28 6.96 1xdnA1 PHE 161 HE2 -0.03 0.01 -0.40 -0.04 7.38 6.92 1xdnA1 PHE 161 HZ -0.11 0.04 -0.22 -0.04 7.32 6.99 1xdnA1 GLY 162 H 0.29 0.20 0.17 -0.55 8.43 8.55 1xdnA1 GLY 162 HA2 0.30 -0.06 0.38 -0.51 4.01 4.11 1xdnA1 GLY 162 HA3 -0.04 0.28 0.86 -0.51 4.01 4.60 1xdnA1 ALA 163 H -0.02 0.52 -0.13 -0.55 8.40 8.22 1xdnA1 ALA 163 HA -0.02 0.16 0.02 -0.75 4.34 3.75 1xdnA1 ALA 163 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.31 1xdnA1 LYS 164 H 0.12 0.39 -0.12 -0.55 8.42 8.25 1xdnA1 LYS 164 HA 0.06 0.06 0.45 -0.75 4.32 4.13 1xdnA1 LYS 164 HB2 0.03 0.19 -0.03 -0.04 1.87 2.03 1xdnA1 LYS 164 HB3 0.08 -0.09 -0.01 -0.04 1.79 1.73 1xdnA1 LYS 164 HG2 0.02 -0.11 -0.29 -0.04 1.46 1.04 1xdnA1 LYS 164 HG3 0.02 -0.02 0.00 -0.04 1.46 1.42 1xdnA1 LYS 164 HD2 0.01 0.06 0.00 -0.04 1.69 1.73 1xdnA1 LYS 164 HD3 0.02 0.03 -0.07 -0.04 1.68 1.62 1xdnA1 LYS 164 HE2 -0.01 -0.05 -0.09 -0.04 2.99 2.79 1xdnA1 LYS 164 HE3 -0.00 -0.09 -0.06 -0.04 2.99 2.80 1xdnA1 TYR 165 H 0.12 0.24 -0.13 -0.55 8.29 7.97 1xdnA1 TYR 165 HA 0.05 0.07 0.36 -0.75 4.56 4.28 1xdnA1 TYR 165 HB2 0.07 -0.12 -0.58 -0.04 3.06 2.39 1xdnA1 TYR 165 HB3 0.05 0.05 -0.03 -0.04 2.98 3.01 1xdnA1 TYR 165 HD2 0.07 -0.09 -0.32 -0.04 7.15 6.77 1xdnA1 TYR 165 HE2 0.06 0.12 -0.12 -0.04 6.85 6.87 1xdnA1 LYS 166 H -0.19 0.21 -0.04 -0.55 8.42 7.85 1xdnA1 LYS 166 HA 0.01 0.14 0.32 -0.75 4.32 4.03 1xdnA1 LYS 166 HB2 -0.08 0.04 0.17 -0.04 1.87 1.97 1xdnA1 LYS 166 HB3 -0.04 -0.00 0.12 -0.04 1.79 1.83 1xdnA1 LYS 166 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.37 1xdnA1 LYS 166 HG3 -0.02 -0.06 -0.05 -0.04 1.46 1.28 1xdnA1 LYS 166 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.67 1xdnA1 LYS 166 HD3 -0.03 0.04 0.01 -0.04 1.68 1.66 1xdnA1 LYS 166 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 1xdnA1 LYS 166 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1xdnA1 HIS 167 H 0.16 0.61 0.13 -0.55 8.41 8.77 1xdnA1 HIS 167 HA -0.01 0.20 0.83 -0.75 4.63 4.90 1xdnA1 HIS 167 HB2 0.06 0.06 -0.18 -0.04 3.26 3.16 1xdnA1 HIS 167 HB3 0.19 -0.03 0.01 -0.04 3.20 3.33 1xdnA1 HIS 167 HD2 0.12 0.25 -0.28 -0.04 6.97 7.02 1xdnA1 HIS 167 HE1 0.13 -0.00 -0.02 -0.04 7.75 7.82 1xdnA1 PRO 168 HA 0.02 0.11 0.28 -0.51 4.44 4.34 1xdnA1 PRO 168 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1xdnA1 PRO 168 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 1xdnA1 PRO 168 HG2 -0.14 0.02 0.04 -0.04 2.03 1.92 1xdnA1 PRO 168 HG3 -0.13 0.04 0.06 -0.04 2.03 1.95 1xdnA1 PRO 168 HD2 -0.88 0.13 0.21 -0.04 3.68 3.10 1xdnA1 PRO 168 HD3 -0.21 0.18 0.13 -0.04 3.65 3.71 1xdnA1 LEU 169 H 0.62 0.09 -0.39 -0.55 8.37 8.15 1xdnA1 LEU 169 HA -0.03 0.16 0.77 -0.75 4.35 4.50 1xdnA1 LEU 169 HB2 -0.31 0.03 -0.03 -0.04 1.64 1.29 1xdnA1 LEU 169 HB3 -0.28 -0.00 0.12 -0.04 1.64 1.44 1xdnA1 LEU 169 HG 0.25 -0.06 -0.07 -0.04 1.64 1.72 1xdnA1 LEU 169 HD13 0.27 0.01 -0.01 -0.04 0.93 1.15 1xdnA1 LEU 169 HD23 0.05 0.02 -0.10 -0.04 0.89 0.82 1xdnA1 VAL 170 H 0.05 0.52 -0.36 -0.55 8.24 7.89 1xdnA1 VAL 170 HA -0.16 0.16 0.85 -0.75 4.13 4.22 1xdnA1 VAL 170 HB 0.18 0.06 0.19 -0.04 2.12 2.51 1xdnA1 VAL 170 HG13 -0.02 0.00 -0.05 -0.04 0.97 0.86 1xdnA1 VAL 170 HG23 -0.24 -0.03 -0.18 -0.04 0.95 0.46 1xdnA1 PRO 171 HA 0.01 -0.01 0.47 -0.51 4.44 4.40 1xdnA1 PRO 171 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.24 1xdnA1 PRO 171 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 1xdnA1 PRO 171 HG2 -0.02 -0.01 0.04 -0.04 2.03 1.99 1xdnA1 PRO 171 HG3 -0.02 0.03 -0.01 -0.04 2.03 2.00 1xdnA1 PRO 171 HD2 -0.05 0.05 0.15 -0.04 3.68 3.79 1xdnA1 PRO 171 HD3 -0.08 0.30 -0.19 -0.04 3.65 3.64 1xdnA1 LYS 172 H 0.01 0.05 0.16 -0.55 8.42 8.08 1xdnA1 LYS 172 HA 0.01 0.08 0.60 -0.75 4.32 4.26 1xdnA1 LYS 172 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.86 1xdnA1 LYS 172 HB3 -0.02 0.02 0.13 -0.04 1.79 1.88 1xdnA1 LYS 172 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 1xdnA1 LYS 172 HG3 0.01 -0.03 0.10 -0.04 1.46 1.50 1xdnA1 LYS 172 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1xdnA1 LYS 172 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.65 1xdnA1 LYS 172 HE2 -0.02 -0.02 0.15 -0.04 2.99 3.06 1xdnA1 LYS 172 HE3 0.00 -0.04 0.06 -0.04 2.99 2.97 1xdnA1 SER 173 H -0.02 0.20 0.13 -0.55 8.46 8.21 1xdnA1 SER 173 HA -0.02 0.05 0.34 -0.75 4.49 4.11 1xdnA1 SER 173 HB2 -0.05 0.28 0.10 -0.04 3.95 4.24 1xdnA1 SER 173 HB3 -0.08 -0.05 0.03 -0.04 3.93 3.79 1xdnA1 GLU 174 H 0.01 0.14 0.18 -0.55 8.60 8.39 1xdnA1 GLU 174 HA 0.07 0.18 0.78 -0.75 4.29 4.57 1xdnA1 GLU 174 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 1xdnA1 GLU 174 HB3 0.10 -0.02 0.15 -0.04 1.99 2.19 1xdnA1 GLU 174 HG2 0.06 0.02 -0.01 -0.04 2.34 2.37 1xdnA1 GLU 174 HG3 0.03 0.12 -0.02 -0.04 2.34 2.42 1xdnA1 LYS 175 H -0.01 -0.00 -0.10 -0.55 8.42 7.74 1xdnA1 LYS 175 HA 0.16 0.16 0.52 -0.75 4.32 4.40 1xdnA1 LYS 175 HB2 -0.04 -0.06 0.07 -0.04 1.87 1.81 1xdnA1 LYS 175 HB3 0.02 0.07 0.04 -0.04 1.79 1.88 1xdnA1 LYS 175 HG2 0.03 0.06 0.01 -0.04 1.46 1.52 1xdnA1 LYS 175 HG3 -0.00 -0.10 0.07 -0.04 1.46 1.39 1xdnA1 LYS 175 HD2 -0.06 -0.03 0.04 -0.04 1.69 1.60 1xdnA1 LYS 175 HD3 -0.02 0.05 0.03 -0.04 1.68 1.70 1xdnA1 LYS 175 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1xdnA1 LYS 175 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 1xdnA1 TRP 176 H 0.27 0.29 0.22 -0.55 7.97 8.20 1xdnA1 TRP 176 HA 0.00 0.13 0.97 -0.75 4.62 4.97 1xdnA1 TRP 176 HB2 -0.03 -0.01 0.07 -0.04 3.23 3.21 1xdnA1 TRP 176 HB3 -0.04 0.06 -0.09 -0.04 3.23 3.12 1xdnA1 TRP 176 HD1 -0.02 0.12 -0.24 -0.04 7.22 7.04 1xdnA1 TRP 176 HE1 -0.01 0.04 -0.08 -0.04 10.20 10.10 1xdnA1 TRP 176 HE3 -0.08 -0.03 -0.42 -0.04 7.59 7.02 1xdnA1 TRP 176 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.37 1xdnA1 TRP 176 HZ3 -0.09 0.07 -0.10 -0.04 7.13 6.97 1xdnA1 TRP 176 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.11 1xdnA1 CYS 177 H 0.10 0.45 0.28 -0.55 8.50 8.78 1xdnA1 CYS 177 HA 0.06 0.16 0.72 -0.75 4.58 4.77 1xdnA1 CYS 177 HB2 0.05 -0.06 -0.04 -0.04 2.97 2.88 1xdnA1 CYS 177 HB3 0.03 0.08 0.10 -0.04 2.97 3.14 1xdnA1 THR 178 H 0.03 0.22 0.08 -0.55 8.28 8.06 1xdnA1 THR 178 HA -0.01 0.30 0.85 -0.75 4.39 4.78 1xdnA1 THR 178 HB 0.00 -0.05 0.05 -0.04 4.32 4.28 1xdnA1 THR 178 HG23 -0.02 0.08 -0.15 -0.04 1.22 1.08 1xdnA1 LEU 179 H -0.07 0.73 0.13 -0.55 8.37 8.61 1xdnA1 LEU 179 HA -0.35 0.18 0.63 -0.75 4.35 4.06 1xdnA1 LEU 179 HB2 -0.06 -0.01 0.07 -0.04 1.64 1.60 1xdnA1 LEU 179 HB3 -0.10 -0.08 0.07 -0.04 1.64 1.49 1xdnA1 LEU 179 HG -0.89 0.13 -0.07 -0.04 1.64 0.76 1xdnA1 LEU 179 HD13 -0.17 -0.02 -0.27 -0.04 0.93 0.43 1xdnA1 LEU 179 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.75 1xdnA1 PRO 180 HA 0.02 0.12 0.45 -0.51 4.44 4.51 1xdnA1 PRO 180 HB2 0.05 -0.02 -0.01 -0.04 2.28 2.25 1xdnA1 PRO 180 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1xdnA1 PRO 180 HG2 0.12 0.02 0.00 -0.04 2.03 2.13 1xdnA1 PRO 180 HG3 0.11 0.05 0.09 -0.04 2.03 2.24 1xdnA1 PRO 180 HD2 0.02 0.15 0.16 -0.04 3.68 3.97 1xdnA1 PRO 180 HD3 0.09 0.16 0.25 -0.04 3.65 4.10 1xdnA1 ASN 181 H -0.00 0.06 -0.31 -0.55 8.53 7.74 1xdnA1 ASN 181 HA 0.00 0.18 0.57 -0.75 4.76 4.76 1xdnA1 ASN 181 HB2 0.01 0.04 0.14 -0.04 2.88 3.02 1xdnA1 ASN 181 HB3 0.02 0.00 0.04 -0.04 2.79 2.81 1xdnA1 ASN 181 HD21 0.05 0.05 0.01 -0.04 7.03 7.10 1xdnA1 ASN 181 HD22 0.03 0.02 0.02 -0.04 7.74 7.76 1xdnA1 GLY 182 H -0.02 0.58 -0.44 -0.55 8.43 8.00 1xdnA1 GLY 182 HA2 -0.03 0.06 0.24 -0.51 4.01 3.76 1xdnA1 GLY 182 HA3 -0.03 0.12 0.49 -0.51 4.01 4.08 1xdnA1 LYS 183 H -0.03 -0.01 -0.42 -0.55 8.42 7.40 1xdnA1 LYS 183 HA -0.13 0.09 0.48 -0.75 4.32 4.00 1xdnA1 LYS 183 HB2 0.02 -0.10 0.01 -0.04 1.87 1.76 1xdnA1 LYS 183 HB3 -0.23 0.07 -0.05 -0.04 1.79 1.55 1xdnA1 LYS 183 HG2 -0.06 0.04 0.01 -0.04 1.46 1.41 1xdnA1 LYS 183 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 1xdnA1 LYS 183 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.70 1xdnA1 LYS 183 HD3 0.13 0.02 -0.02 -0.04 1.68 1.77 1xdnA1 LYS 183 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1xdnA1 LYS 183 HE3 0.06 -0.00 -0.00 -0.04 2.99 3.00 1xdnA1 LYS 184 H -0.29 0.19 0.24 -0.55 8.42 8.00 1xdnA1 LYS 184 HA -0.03 0.29 1.02 -0.75 4.32 4.85 1xdnA1 LYS 184 HB2 -0.02 -0.07 0.07 -0.04 1.87 1.80 1xdnA1 LYS 184 HB3 0.23 0.02 0.01 -0.04 1.79 2.01 1xdnA1 LYS 184 HG2 -0.01 0.03 -0.09 -0.04 1.46 1.34 1xdnA1 LYS 184 HG3 -0.08 0.14 -0.14 -0.04 1.46 1.34 1xdnA1 LYS 184 HD2 -0.09 -0.00 -0.04 -0.04 1.69 1.52 1xdnA1 LYS 184 HD3 -0.18 -0.05 -0.03 -0.04 1.68 1.38 1xdnA1 LYS 184 HE2 0.05 -0.01 -0.13 -0.04 2.99 2.86 1xdnA1 LYS 184 HE3 0.00 0.01 -0.16 -0.04 2.99 2.80 1xdnA1 PHE 185 H 0.20 0.38 0.22 -0.55 8.34 8.59 1xdnA1 PHE 185 HA 0.06 0.23 0.80 -0.75 4.62 4.96 1xdnA1 PHE 185 HB2 -0.04 -0.14 -0.05 -0.04 3.15 2.89 1xdnA1 PHE 185 HB3 -0.09 0.10 -0.05 -0.04 3.06 2.98 1xdnA1 PHE 185 HD2 -0.02 -0.00 -0.14 -0.04 7.28 7.07 1xdnA1 PHE 185 HE2 -0.01 -0.00 -0.11 -0.04 7.38 7.21 1xdnA1 PHE 185 HZ 0.00 0.00 -0.06 -0.04 7.32 7.22 1xdnA1 PRO 186 HA -1.31 0.20 0.73 -0.51 4.44 3.55 1xdnA1 PRO 186 HB2 -0.75 -0.06 -0.01 -0.04 2.28 1.42 1xdnA1 PRO 186 HB3 -2.45 0.10 0.06 -0.04 2.02 -0.32 1xdnA1 PRO 186 HG2 -0.34 -0.03 0.10 -0.04 2.03 1.72 1xdnA1 PRO 186 HG3 -0.52 0.10 0.06 -0.04 2.03 1.63 1xdnA1 PRO 186 HD2 -0.05 0.10 0.20 -0.04 3.68 3.89 1xdnA1 PRO 186 HD3 -0.43 0.19 0.16 -0.04 3.65 3.53 1xdnA1 ILE 187 H -0.37 0.72 0.33 -0.55 8.25 8.38 1xdnA1 ILE 187 HA -0.13 0.05 0.48 -0.75 4.18 3.83 1xdnA1 ILE 187 HB -0.13 -0.02 0.13 -0.04 1.89 1.83 1xdnA1 ILE 187 HG12 -0.10 0.03 -0.15 -0.04 1.49 1.23 1xdnA1 ILE 187 HG13 -0.09 -0.04 -0.01 -0.04 1.21 1.04 1xdnA1 ILE 187 HG23 -0.10 0.01 0.06 -0.04 0.93 0.87 1xdnA1 ILE 187 HD13 -0.06 0.01 -0.02 -0.04 0.88 0.77 1xdnA1 ALA 188 H -0.29 0.13 -0.17 -0.55 8.40 7.53 1xdnA1 ALA 188 HA -0.08 0.09 0.45 -0.75 4.34 4.04 1xdnA1 ALA 188 HB3 -0.12 0.07 0.06 -0.04 1.41 1.39 1xdnA1 GLY 189 H -0.20 0.30 -0.57 -0.55 8.43 7.41 1xdnA1 GLY 189 HA2 -0.06 0.13 0.65 -0.51 4.01 4.21 1xdnA1 GLY 189 HA3 -0.09 -0.07 0.26 -0.51 4.01 3.61 1xdnA1 VAL 190 H -0.07 0.47 -0.22 -0.55 8.24 7.88 1xdnA1 VAL 190 HA 0.04 -0.06 0.47 -0.75 4.13 3.82 1xdnA1 VAL 190 HB -0.03 0.21 0.18 -0.04 2.12 2.44 1xdnA1 VAL 190 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.80 1xdnA1 VAL 190 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.69 1xdnA1 GLN 191 H 0.11 0.11 0.06 -0.55 8.47 8.20 1xdnA1 GLN 191 HA -0.01 0.26 0.81 -0.75 4.36 4.66 1xdnA1 GLN 191 HB2 0.01 0.07 -0.13 -0.04 2.15 2.07 1xdnA1 GLN 191 HB3 0.04 -0.07 0.11 -0.04 2.02 2.06 1xdnA1 GLN 191 HG2 0.00 -0.08 -0.40 -0.04 2.40 1.88 1xdnA1 GLN 191 HG3 0.00 0.13 -0.04 -0.04 2.39 2.44 1xdnA1 GLN 191 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.84 1xdnA1 GLN 191 HE22 0.02 -0.04 -0.18 -0.04 7.69 7.45 1xdnA1 ILE 192 H -0.15 0.30 -0.01 -0.55 8.25 7.84 1xdnA1 ILE 192 HA -0.96 0.01 0.40 -0.75 4.18 2.88 1xdnA1 ILE 192 HB -0.24 0.07 0.09 -0.04 1.89 1.77 1xdnA1 ILE 192 HG12 -1.21 -0.08 -0.09 -0.04 1.49 0.07 1xdnA1 ILE 192 HG13 -0.34 0.03 -0.10 -0.04 1.21 0.76 1xdnA1 ILE 192 HG23 -0.54 -0.00 -0.16 -0.04 0.93 0.19 1xdnA1 ILE 192 HD13 -0.19 0.03 -0.24 -0.04 0.88 0.45 1xdnA1 GLN 193 H -0.08 0.21 -0.01 -0.55 8.47 8.04 1xdnA1 GLN 193 HA -0.04 0.13 0.79 -0.75 4.36 4.49 1xdnA1 GLN 193 HB2 0.04 0.09 0.00 -0.04 2.15 2.23 1xdnA1 GLN 193 HB3 0.13 -0.11 0.03 -0.04 2.02 2.03 1xdnA1 GLN 193 HG2 -0.27 -0.14 -0.50 -0.04 2.40 1.45 1xdnA1 GLN 193 HG3 -0.80 0.10 -0.18 -0.04 2.39 1.46 1xdnA1 GLN 193 HE21 -0.13 -0.11 0.04 -0.04 6.97 6.73 1xdnA1 GLN 193 HE22 -0.33 0.32 -0.06 -0.04 7.69 7.58 1xdnA1 ARG 194 H 0.03 0.11 0.13 -0.55 8.46 8.18 1xdnA1 ARG 194 HA 0.00 0.19 0.60 -0.75 4.34 4.37 1xdnA1 ARG 194 HB2 -0.01 0.00 0.08 -0.04 1.90 1.94 1xdnA1 ARG 194 HB3 0.01 -0.01 0.02 -0.04 1.80 1.77 1xdnA1 ARG 194 HG2 0.00 -0.03 0.06 -0.04 1.67 1.65 1xdnA1 ARG 194 HG3 -0.03 0.04 -0.24 -0.04 1.67 1.40 1xdnA1 ARG 194 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1xdnA1 ARG 194 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.17 1xdnA1 GLU 195 H 0.06 -0.03 -0.10 -0.55 8.60 7.99 1xdnA1 GLU 195 HA -0.12 0.05 0.28 -0.75 4.29 3.75 1xdnA1 GLU 195 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 1xdnA1 GLU 195 HB3 -0.30 0.17 0.08 -0.04 1.99 1.89 1xdnA1 GLU 195 HG2 -0.46 0.10 0.10 -0.04 2.34 2.04 1xdnA1 GLU 195 HG3 -0.26 -0.02 0.09 -0.04 2.34 2.10 1xdnA1 PRO 196 HA -0.01 0.09 0.47 -0.51 4.44 4.48 1xdnA1 PRO 196 HB2 0.12 0.02 -0.01 -0.04 2.28 2.37 1xdnA1 PRO 196 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 1xdnA1 PRO 196 HG2 -0.13 0.06 0.04 -0.04 2.03 1.96 1xdnA1 PRO 196 HG3 -0.03 -0.01 0.07 -0.04 2.03 2.03 1xdnA1 PRO 196 HD2 -0.27 0.08 0.24 -0.04 3.68 3.68 1xdnA1 PRO 196 HD3 -0.10 0.13 0.19 -0.04 3.65 3.82 1xdnA1 PHE 197 H -0.43 0.24 -0.17 -0.55 8.34 7.42 1xdnA1 PHE 197 HA -0.09 -0.02 0.09 -0.75 4.62 3.85 1xdnA1 PHE 197 HB2 -0.07 0.05 0.12 -0.04 3.15 3.20 1xdnA1 PHE 197 HB3 -0.06 0.09 -0.02 -0.04 3.06 3.03 1xdnA1 PHE 197 HD2 -0.01 0.10 -0.26 -0.04 7.28 7.07 1xdnA1 PHE 197 HE2 0.03 -0.09 -0.17 -0.04 7.38 7.11 1xdnA1 PHE 197 HZ -0.00 0.04 -0.27 -0.04 7.32 7.04 1xdnA1 PRO 198 HA 0.00 0.07 0.32 -0.51 4.44 4.33 1xdnA1 PRO 198 HB2 -0.83 -0.04 -0.11 -0.04 2.28 1.25 1xdnA1 PRO 198 HB3 -0.16 0.22 0.12 -0.04 2.02 2.16 1xdnA1 PRO 198 HG2 -0.01 -0.02 0.14 -0.04 2.03 2.10 1xdnA1 PRO 198 HG3 -0.04 -0.23 0.21 -0.04 2.03 1.93 1xdnA1 PRO 198 HD2 -0.01 0.07 0.45 -0.04 3.68 4.15 1xdnA1 PRO 198 HD3 0.02 0.12 0.08 -0.04 3.65 3.83 1xdnA1 GLN 199 H -0.17 0.24 0.13 -0.55 8.47 8.13 1xdnA1 GLN 199 HA -0.13 0.16 0.74 -0.75 4.36 4.39 1xdnA1 GLN 199 HB2 -0.16 -0.03 0.06 -0.04 2.15 1.98 1xdnA1 GLN 199 HB3 -0.01 0.04 -0.01 -0.04 2.02 2.00 1xdnA1 GLN 199 HG2 -0.02 0.09 -0.14 -0.04 2.40 2.29 1xdnA1 GLN 199 HG3 -0.04 0.11 -0.38 -0.04 2.39 2.04 1xdnA1 GLN 199 HE21 -0.07 -0.11 0.03 -0.04 6.97 6.78 1xdnA1 GLN 199 HE22 -0.03 0.64 0.09 -0.04 7.69 8.36 1xdnA1 TYR 200 H 0.27 0.18 0.18 -0.55 8.29 8.37 1xdnA1 TYR 200 HA 0.21 0.20 0.81 -0.75 4.56 5.02 1xdnA1 TYR 200 HB2 0.39 -0.01 0.03 -0.04 3.06 3.42 1xdnA1 TYR 200 HB3 0.40 -0.02 -0.16 -0.04 2.98 3.16 1xdnA1 TYR 200 HD2 0.14 -0.02 -0.08 -0.04 7.15 7.15 1xdnA1 TYR 200 HE2 -0.06 0.13 -0.05 -0.04 6.85 6.82 1xdnA1 SER 201 H 0.34 0.28 0.19 -0.55 8.46 8.72 1xdnA1 SER 201 HA -0.06 0.19 0.59 -0.75 4.49 4.45 1xdnA1 SER 201 HB2 0.16 0.17 -0.27 -0.04 3.95 3.97 1xdnA1 SER 201 HB3 0.29 -0.01 -0.12 -0.04 3.93 4.04 1xdnA1 PRO 202 HA 0.07 0.04 0.46 -0.51 4.44 4.50 1xdnA1 PRO 202 HB2 0.01 -0.06 -0.01 -0.04 2.28 2.18 1xdnA1 PRO 202 HB3 0.06 0.16 0.01 -0.04 2.02 2.20 1xdnA1 PRO 202 HG2 0.00 -0.04 -0.01 -0.04 2.03 1.94 1xdnA1 PRO 202 HG3 -0.01 0.15 -0.00 -0.04 2.03 2.12 1xdnA1 PRO 202 HD2 -0.02 0.14 0.21 -0.04 3.68 3.97 1xdnA1 PRO 202 HD3 -0.08 0.17 0.08 -0.04 3.65 3.78 1xdnA1 GLU 203 H 0.02 0.12 -0.20 -0.55 8.60 8.00 1xdnA1 GLU 203 HA -0.13 0.12 0.83 -0.75 4.29 4.36 1xdnA1 GLU 203 HB2 -0.24 0.06 -0.01 -0.04 2.09 1.86 1xdnA1 GLU 203 HB3 -0.26 0.02 0.13 -0.04 1.99 1.83 1xdnA1 GLU 203 HG2 -0.02 -0.00 -0.06 -0.04 2.34 2.22 1xdnA1 GLU 203 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 1xdnA1 LEU 204 H -0.29 0.08 0.15 -0.55 8.37 7.77 1xdnA1 LEU 204 HA -0.31 0.24 0.75 -0.75 4.35 4.28 1xdnA1 LEU 204 HB2 -0.17 -0.03 0.07 -0.04 1.64 1.48 1xdnA1 LEU 204 HB3 -0.22 -0.06 -0.00 -0.04 1.64 1.32 1xdnA1 LEU 204 HG -0.14 0.03 -0.07 -0.04 1.64 1.42 1xdnA1 LEU 204 HD13 -0.10 0.03 -0.14 -0.04 0.93 0.68 1xdnA1 LEU 204 HD23 -0.05 -0.03 -0.20 -0.04 0.89 0.58 1xdnA1 HIS 205 H -0.44 0.65 0.37 -0.55 8.41 8.45 1xdnA1 HIS 205 HA -0.12 0.14 0.78 -0.75 4.63 4.67 1xdnA1 HIS 205 HB2 -1.72 -0.01 -0.17 -0.04 3.26 1.32 1xdnA1 HIS 205 HB3 -0.26 -0.01 -0.03 -0.04 3.20 2.86 1xdnA1 HIS 205 HD2 -0.40 0.01 -0.26 -0.04 6.97 6.28 1xdnA1 HIS 205 HE1 -0.04 0.00 -0.07 -0.04 7.75 7.60 1xdnA1 PHE 206 H 0.34 0.26 0.16 -0.55 8.34 8.55 1xdnA1 PHE 206 HA 0.22 0.29 0.93 -0.75 4.62 5.30 1xdnA1 PHE 206 HB2 0.31 -0.01 -0.14 -0.04 3.15 3.27 1xdnA1 PHE 206 HB3 0.34 0.00 0.08 -0.04 3.06 3.44 1xdnA1 PHE 206 HD2 0.05 0.01 -0.24 -0.04 7.28 7.06 1xdnA1 PHE 206 HE2 0.02 0.01 -0.28 -0.04 7.38 7.10 1xdnA1 PHE 206 HZ -0.15 0.05 -0.54 -0.04 7.32 6.64 1xdnA1 PHE 207 H -0.01 0.67 0.20 -0.55 8.34 8.65 1xdnA1 PHE 207 HA -0.06 0.19 0.67 -0.75 4.62 4.67 1xdnA1 PHE 207 HB2 -0.24 0.00 -0.11 -0.04 3.15 2.76 1xdnA1 PHE 207 HB3 -0.21 -0.07 0.16 -0.04 3.06 2.90 1xdnA1 PHE 207 HD2 -0.04 -0.04 -0.15 -0.04 7.28 7.00 1xdnA1 PHE 207 HE2 0.01 0.04 -0.11 -0.04 7.38 7.28 1xdnA1 PHE 207 HZ 0.02 -0.08 0.01 -0.04 7.32 7.22 1xdnA1 ALA 208 H -0.32 0.79 0.25 -0.55 8.40 8.57 1xdnA1 ALA 208 HA -0.68 0.06 0.53 -0.75 4.34 3.49 1xdnA1 ALA 208 HB3 0.09 0.00 0.04 -0.04 1.41 1.50 1xdnA1 PHE 209 H -0.51 0.65 0.53 -0.55 8.34 8.46 1xdnA1 PHE 209 HA -0.26 0.10 0.83 -0.75 4.62 4.53 1xdnA1 PHE 209 HB2 -0.10 -0.03 0.12 -0.04 3.15 3.10 1xdnA1 PHE 209 HB3 -0.09 0.03 -0.10 -0.04 3.06 2.86 1xdnA1 PHE 209 HD2 -0.02 0.02 -0.24 -0.04 7.28 7.00 1xdnA1 PHE 209 HE2 -0.74 -0.02 -0.20 -0.04 7.38 6.37 1xdnA1 PHE 209 HZ -0.27 0.02 -0.12 -0.04 7.32 6.91 1xdnA1 ASP 210 H -0.01 0.42 0.34 -0.55 8.40 8.61 1xdnA1 ASP 210 HA -0.27 0.10 0.55 -0.75 4.63 4.26 1xdnA1 ASP 210 HB2 0.25 -0.08 -0.17 -0.04 2.71 2.67 1xdnA1 ASP 210 HB3 0.09 -0.00 -0.09 -0.04 2.70 2.65 1xdnA1 ILE 211 H 0.10 0.27 0.21 -0.55 8.25 8.27 1xdnA1 ILE 211 HA 0.03 0.32 1.02 -0.75 4.18 4.79 1xdnA1 ILE 211 HB 0.18 -0.07 0.14 -0.04 1.89 2.09 1xdnA1 ILE 211 HG12 0.06 0.04 0.03 -0.04 1.49 1.59 1xdnA1 ILE 211 HG13 0.33 -0.09 -0.42 -0.04 1.21 0.99 1xdnA1 ILE 211 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.71 1xdnA1 ILE 211 HD13 -0.06 0.01 -0.06 -0.04 0.88 0.72 1xdnA1 LYS 212 H -0.07 0.63 0.36 -0.55 8.42 8.78 1xdnA1 LYS 212 HA -0.03 0.25 0.87 -0.75 4.32 4.66 1xdnA1 LYS 212 HB2 -0.14 0.01 -0.14 -0.04 1.87 1.56 1xdnA1 LYS 212 HB3 -0.15 -0.04 -0.09 -0.04 1.79 1.47 1xdnA1 LYS 212 HG2 -0.34 0.02 -0.01 -0.04 1.46 1.09 1xdnA1 LYS 212 HG3 -0.70 -0.02 -0.22 -0.04 1.46 0.48 1xdnA1 LYS 212 HD2 -0.73 -0.00 -0.17 -0.04 1.69 0.75 1xdnA1 LYS 212 HD3 -0.36 -0.02 -0.15 -0.04 1.68 1.11 1xdnA1 LYS 212 HE2 -0.60 -0.00 -0.14 -0.04 2.99 2.21 1xdnA1 LYS 212 HE3 -2.04 -0.00 -0.15 -0.04 2.99 0.75 1xdnA1 TYR 213 H -0.21 0.58 0.37 -0.55 8.29 8.48 1xdnA1 TYR 213 HA 0.13 0.30 1.05 -0.75 4.56 5.30 1xdnA1 TYR 213 HB2 -0.06 0.01 0.01 -0.04 3.06 2.97 1xdnA1 TYR 213 HB3 -0.08 0.00 -0.12 -0.04 2.98 2.74 1xdnA1 TYR 213 HD2 -0.15 -0.05 -0.18 -0.04 7.15 6.73 1xdnA1 TYR 213 HE2 -0.30 -0.01 -0.06 -0.04 6.85 6.44 1xdnA1 SER 214 H 0.04 0.77 0.26 -0.55 8.46 8.99 1xdnA1 SER 214 HA -0.24 0.32 0.79 -0.75 4.49 4.61 1xdnA1 SER 214 HB2 -1.31 0.10 -0.25 -0.04 3.95 2.45 1xdnA1 SER 214 HB3 -0.63 0.06 0.01 -0.04 3.93 3.33 1xdnA1 VAL 215 H -0.05 0.31 0.10 -0.55 8.24 8.05 1xdnA1 VAL 215 HA 0.02 0.08 0.52 -0.75 4.13 4.00 1xdnA1 VAL 215 HB -0.01 -0.04 0.20 -0.04 2.12 2.22 1xdnA1 VAL 215 HG13 0.00 0.07 0.02 -0.04 0.97 1.02 1xdnA1 VAL 215 HG23 0.11 0.04 0.05 -0.04 0.95 1.11 1xdnA1 SER 216 H -0.08 0.11 -0.00 -0.55 8.46 7.94 1xdnA1 SER 216 HA -0.05 0.15 0.39 -0.75 4.49 4.23 1xdnA1 SER 216 HB2 -0.06 0.06 0.09 -0.04 3.95 4.00 1xdnA1 SER 216 HB3 -0.06 0.05 0.11 -0.04 3.93 3.99 1xdnA1 GLY 217 H -0.17 0.01 -0.63 -0.55 8.43 7.10 1xdnA1 GLY 217 HA2 -0.17 0.04 0.19 -0.51 4.01 3.56 1xdnA1 GLY 217 HA3 -0.10 0.24 0.70 -0.51 4.01 4.34 1xdnA1 ALA 218 H -0.15 -0.04 -0.34 -0.55 8.40 7.33 1xdnA1 ALA 218 HA -0.12 0.17 0.41 -0.75 4.34 4.05 1xdnA1 ALA 218 HB3 -0.09 -0.00 0.02 -0.04 1.41 1.29 1xdnA1 GLU 219 H -0.08 0.20 0.15 -0.55 8.60 8.32 1xdnA1 GLU 219 HA -0.08 0.15 0.30 -0.75 4.29 3.91 1xdnA1 GLU 219 HB2 0.03 0.10 0.13 -0.04 2.09 2.32 1xdnA1 GLU 219 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 1xdnA1 GLU 219 HG2 0.05 0.00 -0.03 -0.04 2.34 2.33 1xdnA1 GLU 219 HG3 0.14 -0.02 -0.07 -0.04 2.34 2.35 1xdnA1 GLU 220 H -0.06 0.04 -0.19 -0.55 8.60 7.84 1xdnA1 GLU 220 HA -0.01 0.15 0.36 -0.75 4.29 4.03 1xdnA1 GLU 220 HB2 -0.03 0.05 0.09 -0.04 2.09 2.16 1xdnA1 GLU 220 HB3 -0.02 -0.00 0.06 -0.04 1.99 1.98 1xdnA1 GLU 220 HG2 -0.06 0.02 -0.23 -0.04 2.34 2.03 1xdnA1 GLU 220 HG3 -0.04 0.03 -0.07 -0.04 2.34 2.22 1xdnA1 ASP 221 H -0.16 0.26 -0.58 -0.55 8.40 7.36 1xdnA1 ASP 221 HA -0.09 0.22 0.78 -0.75 4.63 4.79 1xdnA1 ASP 221 HB2 -0.20 0.01 0.03 -0.04 2.71 2.52 1xdnA1 ASP 221 HB3 -0.13 -0.09 0.19 -0.04 2.70 2.63 1xdnA1 PHE 222 H -0.05 0.36 -0.27 -0.55 8.34 7.83 1xdnA1 PHE 222 HA -0.19 0.05 0.33 -0.75 4.62 4.06 1xdnA1 PHE 222 HB2 -0.10 0.12 0.05 -0.04 3.15 3.17 1xdnA1 PHE 222 HB3 -0.14 -0.06 -0.21 -0.04 3.06 2.61 1xdnA1 PHE 222 HD2 -0.10 0.04 -0.24 -0.04 7.28 6.93 1xdnA1 PHE 222 HE2 -0.05 0.04 -0.21 -0.04 7.38 7.11 1xdnA1 PHE 222 HZ -0.01 0.05 -0.20 -0.04 7.32 7.11 1xdnA1 VAL 223 H -0.30 0.65 0.40 -0.55 8.24 8.44 1xdnA1 VAL 223 HA -0.19 0.14 0.85 -0.75 4.13 4.18 1xdnA1 VAL 223 HB -1.37 -0.02 0.24 -0.04 2.12 0.93 1xdnA1 VAL 223 HG13 -0.25 -0.01 -0.12 -0.04 0.97 0.56 1xdnA1 VAL 223 HG23 -0.27 0.04 0.01 -0.04 0.95 0.68 1xdnA1 LEU 224 H -0.12 0.21 0.10 -0.55 8.37 8.02 1xdnA1 LEU 224 HA -0.08 0.14 0.89 -0.75 4.35 4.55 1xdnA1 LEU 224 HB2 -0.09 -0.03 0.01 -0.04 1.64 1.49 1xdnA1 LEU 224 HB3 -0.07 -0.02 0.11 -0.04 1.64 1.62 1xdnA1 LEU 224 HG -0.04 0.25 -0.14 -0.04 1.64 1.67 1xdnA1 LEU 224 HD13 -0.05 0.03 -0.06 -0.04 0.93 0.81 1xdnA1 LEU 224 HD23 -0.07 -0.01 -0.18 -0.04 0.89 0.59 1xdnA1 LEU 225 H 0.02 0.61 0.36 -0.55 8.37 8.82 1xdnA1 LEU 225 HA 0.07 -0.02 0.64 -0.75 4.35 4.29 1xdnA1 LEU 225 HB2 0.15 -0.02 0.17 -0.04 1.64 1.90 1xdnA1 LEU 225 HB3 0.16 -0.07 -0.04 -0.04 1.64 1.65 1xdnA1 LEU 225 HG 0.06 0.09 -0.01 -0.04 1.64 1.74 1xdnA1 LEU 225 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1xdnA1 LEU 225 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.81 1xdnA1 GLY 226 H 0.08 0.05 0.20 -0.55 8.43 8.21 1xdnA1 GLY 226 HA2 0.05 0.23 0.63 -0.51 4.01 4.41 1xdnA1 GLY 226 HA3 0.07 -0.02 0.46 -0.51 4.01 4.01 1xdnA1 TYR 227 H 0.17 0.58 0.33 -0.55 8.29 8.82 1xdnA1 TYR 227 HA 0.10 0.13 0.29 -0.75 4.56 4.32 1xdnA1 TYR 227 HB2 0.00 0.07 0.11 -0.04 3.06 3.21 1xdnA1 TYR 227 HB3 0.02 -0.07 0.21 -0.04 2.98 3.10 1xdnA1 TYR 227 HD2 0.05 0.01 -0.09 -0.04 7.15 7.08 1xdnA1 TYR 227 HE2 0.11 0.07 -0.07 -0.04 6.85 6.92 1xdnA1 ASP 228 H 0.15 0.13 -0.04 -0.55 8.40 8.09 1xdnA1 ASP 228 HA -0.14 0.11 0.41 -0.75 4.63 4.25 1xdnA1 ASP 228 HB2 0.07 -0.03 0.08 -0.04 2.71 2.79 1xdnA1 ASP 228 HB3 0.03 0.06 -0.02 -0.04 2.70 2.73 1xdnA1 GLU 229 H 0.08 0.07 -0.26 -0.55 8.60 7.94 1xdnA1 GLU 229 HA 0.09 0.08 0.47 -0.75 4.29 4.18 1xdnA1 GLU 229 HB2 0.18 0.06 0.07 -0.04 2.09 2.36 1xdnA1 GLU 229 HB3 0.36 0.04 0.01 -0.04 1.99 2.37 1xdnA1 GLU 229 HG2 0.19 0.06 0.02 -0.04 2.34 2.57 1xdnA1 GLU 229 HG3 0.13 -0.09 0.05 -0.04 2.34 2.39 1xdnA1 PHE 230 H 0.17 0.67 -0.17 -0.55 8.34 8.45 1xdnA1 PHE 230 HA 0.00 -0.01 0.39 -0.75 4.62 4.25 1xdnA1 PHE 230 HB2 -0.02 0.03 -0.03 -0.04 3.15 3.08 1xdnA1 PHE 230 HB3 -0.12 0.11 0.09 -0.04 3.06 3.09 1xdnA1 PHE 230 HD2 -0.10 -0.01 -0.12 -0.04 7.28 7.00 1xdnA1 PHE 230 HE2 0.03 0.07 -0.20 -0.04 7.38 7.23 1xdnA1 PHE 230 HZ -0.06 0.06 -0.49 -0.04 7.32 6.79 1xdnA1 VAL 231 H -0.20 0.54 -0.15 -0.55 8.24 7.88 1xdnA1 VAL 231 HA -0.74 0.06 0.43 -0.75 4.13 3.12 1xdnA1 VAL 231 HB -0.30 0.05 0.15 -0.04 2.12 1.98 1xdnA1 VAL 231 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 1xdnA1 VAL 231 HG23 -0.31 0.02 0.04 -0.04 0.95 0.65 1xdnA1 GLU 232 H -0.16 0.46 -0.15 -0.55 8.60 8.20 1xdnA1 GLU 232 HA -0.19 0.02 0.37 -0.75 4.29 3.73 1xdnA1 GLU 232 HB2 -0.14 0.00 0.12 -0.04 2.09 2.03 1xdnA1 GLU 232 HB3 -0.17 0.03 0.20 -0.04 1.99 2.02 1xdnA1 GLU 232 HG2 -0.49 0.03 -0.26 -0.04 2.34 1.58 1xdnA1 GLU 232 HG3 -0.23 -0.03 -0.02 -0.04 2.34 2.03 1xdnA1 PHE 233 H -0.01 0.62 -0.08 -0.55 8.34 8.32 1xdnA1 PHE 233 HA -0.12 0.04 0.44 -0.75 4.62 4.23 1xdnA1 PHE 233 HB2 -0.15 0.09 0.11 -0.04 3.15 3.16 1xdnA1 PHE 233 HB3 -0.12 -0.03 -0.06 -0.04 3.06 2.81 1xdnA1 PHE 233 HD2 -0.03 0.12 -0.02 -0.04 7.28 7.31 1xdnA1 PHE 233 HE2 0.07 -0.01 -0.23 -0.04 7.38 7.18 1xdnA1 PHE 233 HZ 0.09 0.00 -0.06 -0.04 7.32 7.31 1xdnA1 SER 234 H -0.44 0.61 -0.15 -0.55 8.46 7.93 1xdnA1 SER 234 HA -0.26 -0.02 0.29 -0.75 4.49 3.74 1xdnA1 SER 234 HB2 -1.41 0.06 0.08 -0.04 3.95 2.64 1xdnA1 SER 234 HB3 -0.77 -0.02 -0.09 -0.04 3.93 3.01 1xdnA1 SER 235 H -0.46 0.57 -0.32 -0.55 8.46 7.71 1xdnA1 SER 235 HA -0.02 0.04 0.39 -0.75 4.49 4.15 1xdnA1 SER 235 HB2 -0.00 -0.11 0.09 -0.04 3.95 3.88 1xdnA1 SER 235 HB3 -0.16 0.05 0.10 -0.04 3.93 3.88 1xdnA1 LYS 236 H -0.13 0.41 -0.53 -0.55 8.42 7.61 1xdnA1 LYS 236 HA -0.04 0.08 0.73 -0.75 4.32 4.33 1xdnA1 LYS 236 HB2 -0.07 0.13 0.08 -0.04 1.87 1.97 1xdnA1 LYS 236 HB3 -0.05 -0.10 0.11 -0.04 1.79 1.72 1xdnA1 LYS 236 HG2 -0.09 -0.06 -0.03 -0.04 1.46 1.24 1xdnA1 LYS 236 HG3 -0.14 0.17 -0.04 -0.04 1.46 1.40 1xdnA1 LYS 236 HD2 -0.26 -0.01 -0.04 -0.04 1.69 1.34 1xdnA1 LYS 236 HD3 -0.12 -0.06 -0.01 -0.04 1.68 1.45 1xdnA1 LYS 236 HE2 -0.13 -0.05 -0.03 -0.04 2.99 2.74 1xdnA1 LYS 236 HE3 -0.20 0.05 -0.05 -0.04 2.99 2.75 1xdnA1 VAL 237 H -0.04 0.46 -0.26 -0.55 8.24 7.84 1xdnA1 VAL 237 HA 0.02 0.10 0.73 -0.75 4.13 4.23 1xdnA1 VAL 237 HB 0.00 0.10 0.18 -0.04 2.12 2.36 1xdnA1 VAL 237 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 1xdnA1 VAL 237 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 1xdnA1 PRO 238 HA 0.04 0.02 0.21 -0.51 4.44 4.20 1xdnA1 PRO 238 HB2 0.04 -0.00 -0.03 -0.04 2.28 2.24 1xdnA1 PRO 238 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 1xdnA1 PRO 238 HG2 0.05 -0.01 0.07 -0.04 2.03 2.10 1xdnA1 PRO 238 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1xdnA1 PRO 238 HD2 0.04 0.04 0.20 -0.04 3.68 3.92 1xdnA1 PRO 238 HD3 0.03 0.26 0.22 -0.04 3.65 4.11 1xdnA1 ASN 239 H 0.06 0.15 0.17 -0.55 8.53 8.36 1xdnA1 ASN 239 HA 0.08 0.02 0.29 -0.75 4.76 4.39 1xdnA1 ASN 239 HB2 0.07 0.18 0.01 -0.04 2.88 3.10 1xdnA1 ASN 239 HB3 0.08 -0.04 0.19 -0.04 2.79 2.98 1xdnA1 ASN 239 HD21 0.04 -0.01 0.00 -0.04 7.03 7.02 1xdnA1 ASN 239 HD22 0.05 0.04 0.05 -0.04 7.74 7.85 1xdnA1 LEU 240 H 0.11 0.48 -0.26 -0.55 8.37 8.15 1xdnA1 LEU 240 HA 0.20 0.03 0.72 -0.75 4.35 4.55 1xdnA1 LEU 240 HB2 0.12 -0.04 -0.07 -0.04 1.64 1.61 1xdnA1 LEU 240 HB3 0.10 0.21 0.12 -0.04 1.64 2.03 1xdnA1 LEU 240 HG 0.16 0.06 -0.35 -0.04 1.64 1.47 1xdnA1 LEU 240 HD13 0.33 -0.04 -0.02 -0.04 0.93 1.16 1xdnA1 LEU 240 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.77 1xdnA1 LEU 241 H 0.20 0.19 0.21 -0.55 8.37 8.42 1xdnA1 LEU 241 HA 0.03 0.11 0.74 -0.75 4.35 4.47 1xdnA1 LEU 241 HB2 0.14 0.02 0.10 -0.04 1.64 1.86 1xdnA1 LEU 241 HB3 0.20 0.23 0.26 -0.04 1.64 2.29 1xdnA1 LEU 241 HG 0.19 -0.04 -0.19 -0.04 1.64 1.56 1xdnA1 LEU 241 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 1xdnA1 LEU 241 HD23 0.35 -0.01 -0.15 -0.04 0.89 1.04 1xdnA1 TYR 242 H -0.36 0.27 0.16 -0.55 8.29 7.81 1xdnA1 TYR 242 HA -0.38 0.15 0.89 -0.75 4.56 4.46 1xdnA1 TYR 242 HB2 -0.11 0.02 -0.06 -0.04 3.06 2.86 1xdnA1 TYR 242 HB3 -0.18 0.02 -0.36 -0.04 2.98 2.42 1xdnA1 TYR 242 HD2 -0.04 0.24 -0.33 -0.04 7.15 6.99 1xdnA1 TYR 242 HE2 -0.05 -0.00 -0.09 -0.04 6.85 6.67 1xdnA1 ALA 243 H -0.13 0.57 0.22 -0.55 8.40 8.52 1xdnA1 ALA 243 HA -0.05 -0.04 0.48 -0.75 4.34 3.98 1xdnA1 ALA 243 HB3 0.04 -0.00 0.11 -0.04 1.41 1.51 1xdnA1 ARG 244 H 0.14 0.16 0.27 -0.55 8.46 8.48 1xdnA1 ARG 244 HA 0.36 0.14 0.89 -0.75 4.34 4.98 1xdnA1 ARG 244 HB2 0.03 -0.02 0.09 -0.04 1.90 1.96 1xdnA1 ARG 244 HB3 0.11 0.05 -0.04 -0.04 1.80 1.88 1xdnA1 ARG 244 HG2 0.20 0.00 -0.07 -0.04 1.67 1.76 1xdnA1 ARG 244 HG3 -0.42 0.16 -0.23 -0.04 1.67 1.13 1xdnA1 ARG 244 HD2 -0.33 0.03 -0.03 -0.04 3.22 2.85 1xdnA1 ARG 244 HD3 -0.08 -0.02 -0.02 -0.04 3.22 3.07 1xdnA1 ALA 245 H 0.33 0.11 0.09 -0.55 8.40 8.38 1xdnA1 ALA 245 HA -0.06 0.11 0.31 -0.75 4.34 3.94 1xdnA1 ALA 245 HB3 -0.17 0.01 0.03 -0.04 1.41 1.24 1xdnA1 LEU 246 H -0.16 0.76 0.53 -0.55 8.37 8.95 1xdnA1 LEU 246 HA -0.04 0.12 0.77 -0.75 4.35 4.44 1xdnA1 LEU 246 HB2 -0.63 0.00 0.05 -0.04 1.64 1.03 1xdnA1 LEU 246 HB3 -0.36 -0.04 0.04 -0.04 1.64 1.24 1xdnA1 LEU 246 HG -0.13 0.09 0.15 -0.04 1.64 1.70 1xdnA1 LEU 246 HD13 -0.66 -0.03 -0.21 -0.04 0.93 -0.01 1xdnA1 LEU 246 HD23 0.04 -0.00 0.02 -0.04 0.89 0.91 1xdnA1 VAL 247 H -0.16 0.27 0.28 -0.55 8.24 8.08 1xdnA1 VAL 247 HA -0.01 0.14 0.41 -0.75 4.13 3.91 1xdnA1 VAL 247 HB 0.08 0.12 -0.03 -0.04 2.12 2.25 1xdnA1 VAL 247 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.73 1xdnA1 VAL 247 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 1xdnA1 ARG 248 H -0.01 0.33 0.15 -0.55 8.46 8.37 1xdnA1 ARG 248 HA -0.05 0.31 0.97 -0.75 4.34 4.81 1xdnA1 ARG 248 HB2 -0.07 -0.01 -0.10 -0.04 1.90 1.68 1xdnA1 ARG 248 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.80 1xdnA1 ARG 248 HG2 -0.01 -0.03 -0.13 -0.04 1.67 1.46 1xdnA1 ARG 248 HG3 -0.07 0.12 0.08 -0.04 1.67 1.75 1xdnA1 ARG 248 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.09 1xdnA1 ARG 248 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 1xdnA1 GLY 249 H 0.03 0.64 0.34 -0.55 8.43 8.90 1xdnA1 GLY 249 HA2 0.02 0.05 0.38 -0.51 4.01 3.95 1xdnA1 GLY 249 HA3 0.01 0.04 0.51 -0.51 4.01 4.06 1xdnA1 THR 250 H 0.01 0.08 0.16 -0.55 8.28 7.97 1xdnA1 THR 250 HA 0.09 0.56 0.66 -0.75 4.39 4.95 1xdnA1 THR 250 HB -0.06 0.13 0.23 -0.04 4.32 4.59 1xdnA1 THR 250 HG23 0.01 0.06 0.10 -0.04 1.22 1.35 1xdnA1 LEU 251 H -0.37 0.72 0.26 -0.55 8.37 8.43 1xdnA1 LEU 251 HA -0.90 0.05 0.34 -0.75 4.35 3.08 1xdnA1 LEU 251 HB2 -1.99 0.06 0.07 -0.04 1.64 -0.26 1xdnA1 LEU 251 HB3 -0.67 -0.01 0.15 -0.04 1.64 1.06 1xdnA1 LEU 251 HG -0.51 -0.01 -0.32 -0.04 1.64 0.76 1xdnA1 LEU 251 HD13 -1.28 -0.00 -0.11 -0.04 0.93 -0.50 1xdnA1 LEU 251 HD23 -0.61 -0.00 -0.09 -0.04 0.89 0.15 1xdnA1 ASP 252 H -0.19 0.15 -0.17 -0.55 8.40 7.64 1xdnA1 ASP 252 HA -0.11 0.10 0.33 -0.75 4.63 4.19 1xdnA1 ASP 252 HB2 -0.04 -0.02 0.03 -0.04 2.71 2.63 1xdnA1 ASP 252 HB3 -0.03 0.06 -0.08 -0.04 2.70 2.61 1xdnA1 GLU 253 H -0.07 0.05 -0.39 -0.55 8.60 7.64 1xdnA1 GLU 253 HA -0.02 0.09 0.35 -0.75 4.29 3.95 1xdnA1 GLU 253 HB2 -0.02 -0.01 0.02 -0.04 2.09 2.04 1xdnA1 GLU 253 HB3 -0.01 0.07 -0.10 -0.04 1.99 1.91 1xdnA1 GLU 253 HG2 -0.01 0.07 0.00 -0.04 2.34 2.36 1xdnA1 GLU 253 HG3 -0.02 -0.07 -0.02 -0.04 2.34 2.19 1xdnA1 CYS 254 H -0.08 0.49 -0.37 -0.55 8.50 7.99 1xdnA1 CYS 254 HA -0.01 0.03 0.33 -0.75 4.58 4.17 1xdnA1 CYS 254 HB2 -0.10 0.12 -0.07 -0.04 2.97 2.88 1xdnA1 CYS 254 HB3 -0.04 -0.03 -0.25 -0.04 2.97 2.60 1xdnA1 LEU 255 H -0.11 0.55 -0.18 -0.55 8.37 8.08 1xdnA1 LEU 255 HA -0.03 0.02 0.36 -0.75 4.35 3.94 1xdnA1 LEU 255 HB2 -0.09 0.04 0.06 -0.04 1.64 1.60 1xdnA1 LEU 255 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.51 1xdnA1 LEU 255 HG -0.19 0.05 -0.06 -0.04 1.64 1.39 1xdnA1 LEU 255 HD13 -0.15 -0.04 -0.16 -0.04 0.93 0.54 1xdnA1 LEU 255 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.71 1xdnA1 ALA 256 H -0.01 0.27 -0.65 -0.55 8.40 7.47 1xdnA1 ALA 256 HA -0.01 0.07 0.52 -0.75 4.34 4.16 1xdnA1 ALA 256 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1xdnA1 PHE 257 H 0.13 0.42 -0.47 -0.55 8.34 7.87 1xdnA1 PHE 257 HA -0.07 -0.02 0.32 -0.75 4.62 4.09 1xdnA1 PHE 257 HB2 -0.10 0.06 0.06 -0.04 3.15 3.13 1xdnA1 PHE 257 HB3 -0.09 -0.00 -0.03 -0.04 3.06 2.89 1xdnA1 PHE 257 HD2 -0.14 -0.02 -0.25 -0.04 7.28 6.83 1xdnA1 PHE 257 HE2 -0.52 0.04 -0.18 -0.04 7.38 6.69 1xdnA1 PHE 257 HZ -1.09 0.01 -0.10 -0.04 7.32 6.10 1xdnA1 ASP 258 H -0.87 0.13 0.08 -0.55 8.40 7.20 1xdnA1 ASP 258 HA -0.18 0.10 0.40 -0.75 4.63 4.20 1xdnA1 ASP 258 HB2 -0.23 0.09 0.10 -0.04 2.71 2.63 1xdnA1 ASP 258 HB3 -0.42 0.02 0.16 -0.04 2.70 2.42 1xdnA1 VAL 259 H -0.01 0.45 0.16 -0.55 8.24 8.28 1xdnA1 VAL 259 HA 0.22 0.09 0.21 -0.75 4.13 3.90 1xdnA1 VAL 259 HB 0.16 0.01 -0.21 -0.04 2.12 2.04 1xdnA1 VAL 259 HG13 0.25 0.02 -0.18 -0.04 0.97 1.02 1xdnA1 VAL 259 HG23 0.07 0.03 -0.10 -0.04 0.95 0.91 1xdnA1 GLU 260 H -0.00 0.10 -0.16 -0.55 8.60 7.99 1xdnA1 GLU 260 HA 0.04 0.01 0.41 -0.75 4.29 3.99 1xdnA1 GLU 260 HB2 -0.01 -0.00 0.04 -0.04 2.09 2.07 1xdnA1 GLU 260 HB3 -0.00 0.04 0.03 -0.04 1.99 2.03 1xdnA1 GLU 260 HG2 0.01 -0.01 0.08 -0.04 2.34 2.39 1xdnA1 GLU 260 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 1xdnA1 ASN 261 H -0.02 0.16 -0.44 -0.55 8.53 7.68 1xdnA1 ASN 261 HA -0.01 0.22 0.84 -0.75 4.76 5.05 1xdnA1 ASN 261 HB2 -0.05 0.01 0.00 -0.04 2.88 2.80 1xdnA1 ASN 261 HB3 -0.02 0.01 0.15 -0.04 2.79 2.88 1xdnA1 ASN 261 HD21 -0.03 0.00 -0.08 -0.04 7.03 6.88 1xdnA1 ASN 261 HD22 -0.05 -0.00 -0.05 -0.04 7.74 7.59 1xdnA1 PHE 262 H 0.17 0.35 -0.33 -0.55 8.34 7.98 1xdnA1 PHE 262 HA 0.00 0.11 0.31 -0.75 4.62 4.29 1xdnA1 PHE 262 HB2 0.06 0.08 -0.03 -0.04 3.15 3.22 1xdnA1 PHE 262 HB3 0.10 0.11 0.10 -0.04 3.06 3.33 1xdnA1 PHE 262 HD2 0.17 0.02 -0.05 -0.04 7.28 7.38 1xdnA1 PHE 262 HE2 0.07 0.03 -0.01 -0.04 7.38 7.44 1xdnA1 PHE 262 HZ 0.03 -0.06 -0.01 -0.04 7.32 7.25 1xdnA1 THR 264 HA -0.49 -0.07 0.17 -0.75 4.39 3.24 1xdnA1 THR 264 HB -0.15 -0.05 0.11 -0.04 4.32 4.19 1xdnA1 THR 264 HG23 -0.10 0.07 0.03 -0.04 1.22 1.18 1xdnA1 PRO 265 HA 0.04 0.15 0.68 -0.51 4.44 4.79 1xdnA1 PRO 265 HB2 0.08 0.00 0.06 -0.04 2.28 2.38 1xdnA1 PRO 265 HB3 0.13 0.05 0.11 -0.04 2.02 2.26 1xdnA1 PRO 265 HG2 0.09 0.02 -0.03 -0.04 2.03 2.07 1xdnA1 PRO 265 HG3 0.23 0.04 0.05 -0.04 2.03 2.30 1xdnA1 PRO 265 HD2 -0.06 0.05 0.17 -0.04 3.68 3.80 1xdnA1 PRO 265 HD3 -0.02 0.14 0.11 -0.04 3.65 3.84 1xdnA1 LEU 266 H 0.05 0.11 -0.28 -0.55 8.37 7.71 1xdnA1 LEU 266 HA 0.05 0.04 0.32 -0.75 4.35 4.00 1xdnA1 LEU 266 HB2 0.22 0.06 0.01 -0.04 1.64 1.89 1xdnA1 LEU 266 HB3 0.12 0.03 -0.09 -0.04 1.64 1.66 1xdnA1 LEU 266 HG -0.06 -0.05 -0.05 -0.04 1.64 1.44 1xdnA1 LEU 266 HD13 -0.73 0.00 -0.11 -0.04 0.93 0.05 1xdnA1 LEU 266 HD23 0.04 0.01 -0.08 -0.04 0.89 0.81 1xdnA1 PRO 267 HA 0.01 0.26 0.48 -0.51 4.44 4.68 1xdnA1 PRO 267 HB2 0.09 -0.02 -0.04 -0.04 2.28 2.27 1xdnA1 PRO 267 HB3 0.06 0.06 0.00 -0.04 2.02 2.10 1xdnA1 PRO 267 HG2 0.17 0.11 0.12 -0.04 2.03 2.39 1xdnA1 PRO 267 HG3 0.27 0.15 0.23 -0.04 2.03 2.64 1xdnA1 PRO 267 HD2 0.08 0.31 -0.17 -0.04 3.68 3.86 1xdnA1 PRO 267 HD3 0.22 -0.01 0.06 -0.04 3.65 3.87 1xdnA1 ALA 268 H 0.03 0.27 -0.35 -0.55 8.40 7.81 1xdnA1 ALA 268 HA -0.01 -0.14 0.27 -0.75 4.34 3.70 1xdnA1 ALA 268 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1xdnA1 LEU 269 H 0.02 0.41 -0.14 -0.55 8.37 8.12 1xdnA1 LEU 269 HA 0.00 0.02 0.49 -0.75 4.35 4.11 1xdnA1 LEU 269 HB2 0.02 0.09 0.13 -0.04 1.64 1.84 1xdnA1 LEU 269 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 1xdnA1 LEU 269 HG 0.03 0.06 0.05 -0.04 1.64 1.74 1xdnA1 LEU 269 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.77 1xdnA1 LEU 269 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1xdnA1 LEU 270 H -0.01 0.43 -0.41 -0.55 8.37 7.83 1xdnA1 LEU 270 HA -0.04 0.10 0.68 -0.75 4.35 4.34 1xdnA1 LEU 270 HB2 -0.03 0.13 0.11 -0.04 1.64 1.81 1xdnA1 LEU 270 HB3 -0.09 -0.10 0.15 -0.04 1.64 1.57 1xdnA1 LEU 270 HG -0.03 0.07 -0.11 -0.04 1.64 1.52 1xdnA1 LEU 270 HD13 -0.12 -0.02 -0.20 -0.04 0.93 0.56 1xdnA1 LEU 270 HD23 -0.24 0.01 -0.12 -0.04 0.89 0.49 1xdnA1 GLY 271 H -0.01 0.34 -0.38 -0.55 8.43 7.83 1xdnA1 GLY 271 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.77 1xdnA1 GLY 271 HA3 0.01 0.11 0.46 -0.51 4.01 4.07 1xdnA1 LEU 272 H -0.04 0.61 -0.02 -0.55 8.37 8.37 1xdnA1 LEU 272 HA 0.09 0.17 0.67 -0.75 4.35 4.53 1xdnA1 LEU 272 HB2 -0.18 -0.00 -0.08 -0.04 1.64 1.33 1xdnA1 LEU 272 HB3 -0.16 -0.00 0.05 -0.04 1.64 1.49 1xdnA1 LEU 272 HG -0.13 0.13 -0.25 -0.04 1.64 1.34 1xdnA1 LEU 272 HD13 -0.84 0.00 -0.01 -0.04 0.93 0.04 1xdnA1 LEU 272 HD23 -0.06 0.01 -0.16 -0.04 0.89 0.64 1xdnA1 GLY 273 H -0.07 0.19 -0.22 -0.55 8.43 7.78 1xdnA1 GLY 273 HA2 -0.04 0.05 0.22 -0.51 4.01 3.73 1xdnA1 GLY 273 HA3 -0.07 0.04 0.28 -0.51 4.01 3.75 1xdnA1 ASN 274 H -0.42 0.12 -0.34 -0.55 8.53 7.34 1xdnA1 ASN 274 HA -0.24 0.13 0.61 -0.75 4.76 4.51 1xdnA1 ASN 274 HB2 -1.03 0.03 0.01 -0.04 2.88 1.86 1xdnA1 ASN 274 HB3 -0.52 0.00 0.10 -0.04 2.79 2.33 1xdnA1 ASN 274 HD21 -0.11 -0.02 -0.02 -0.04 7.03 6.84 1xdnA1 ASN 274 HD22 -0.21 0.04 -0.00 -0.04 7.74 7.53 1xdnA1 TYR 275 H -0.22 0.50 -0.54 -0.55 8.29 7.47 1xdnA1 TYR 275 HA -0.24 0.15 0.76 -0.75 4.56 4.48 1xdnA1 TYR 275 HB2 -0.15 0.04 0.07 -0.04 3.06 2.98 1xdnA1 TYR 275 HB3 -1.01 -0.07 -0.01 -0.04 2.98 1.85 1xdnA1 TYR 275 HD2 -0.18 0.04 -0.11 -0.04 7.15 6.85 1xdnA1 TYR 275 HE2 -0.04 0.03 -0.03 -0.04 6.85 6.77 1xdnA1 PRO 276 HA 0.15 0.06 0.37 -0.51 4.44 4.51 1xdnA1 PRO 276 HB2 0.05 -0.02 -0.14 -0.04 2.28 2.13 1xdnA1 PRO 276 HB3 0.04 0.04 0.02 -0.04 2.02 2.09 1xdnA1 PRO 276 HG2 0.09 -0.03 -0.01 -0.04 2.03 2.04 1xdnA1 PRO 276 HG3 0.03 0.02 -0.02 -0.04 2.03 2.02 1xdnA1 PRO 276 HD2 0.09 0.17 -0.03 -0.04 3.68 3.87 1xdnA1 PRO 276 HD3 -0.02 0.17 -0.41 -0.04 3.65 3.35 1xdnA1 LEU 277 H 0.08 0.19 0.16 -0.55 8.37 8.25 1xdnA1 LEU 277 HA 0.03 0.13 0.83 -0.75 4.35 4.59 1xdnA1 LEU 277 HB2 -0.09 -0.02 0.11 -0.04 1.64 1.60 1xdnA1 LEU 277 HB3 -0.09 0.09 -0.01 -0.04 1.64 1.59 1xdnA1 LEU 277 HG -0.26 0.07 -0.21 -0.04 1.64 1.20 1xdnA1 LEU 277 HD13 -0.71 -0.02 -0.10 -0.04 0.93 0.06 1xdnA1 LEU 277 HD23 -0.08 0.01 -0.18 -0.04 0.89 0.60 1xdnA1 GLU 278 H -0.01 0.15 0.08 -0.55 8.60 8.26 1xdnA1 GLU 278 HA -0.03 0.00 0.40 -0.75 4.29 3.90 1xdnA1 GLU 278 HB2 -0.03 0.02 0.10 -0.04 2.09 2.14 1xdnA1 GLU 278 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.90 1xdnA1 GLU 278 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 1xdnA1 GLU 278 HG3 -0.01 0.00 0.00 -0.04 2.34 2.29 1xdnA1 GLY 279 H -0.09 0.10 0.16 -0.55 8.43 8.05 1xdnA1 GLY 279 HA2 -0.21 -0.00 0.29 -0.51 4.01 3.57 1xdnA1 GLY 279 HA3 -0.23 0.07 0.34 -0.51 4.01 3.68 1xdnA1 ASN 280 H -0.11 0.24 -0.24 -0.55 8.53 7.87 1xdnA1 ASN 280 HA -0.08 0.10 0.45 -0.75 4.76 4.48 1xdnA1 ASN 280 HB2 -0.06 0.06 0.03 -0.04 2.88 2.87 1xdnA1 ASN 280 HB3 -0.05 -0.01 0.22 -0.04 2.79 2.91 1xdnA1 ASN 280 HD21 0.03 0.50 0.22 -0.04 7.03 7.74 1xdnA1 ASN 280 HD22 0.06 -0.09 0.12 -0.04 7.74 7.80 1xdnA1 LEU 281 H -0.42 0.49 -0.02 -0.55 8.37 7.88 1xdnA1 LEU 281 HA -0.15 0.11 0.20 -0.75 4.35 3.75 1xdnA1 LEU 281 HB2 -0.22 -0.05 0.04 -0.04 1.64 1.37 1xdnA1 LEU 281 HB3 -0.03 0.14 0.01 -0.04 1.64 1.73 1xdnA1 LEU 281 HG -0.28 -0.10 -0.19 -0.04 1.64 1.03 1xdnA1 LEU 281 HD13 -0.22 -0.03 0.02 -0.04 0.93 0.67 1xdnA1 LEU 281 HD23 -0.06 0.00 -0.17 -0.04 0.89 0.62 1xdnA1 ALA 282 H -0.30 0.53 1.21 -0.55 8.40 9.30 1xdnA1 ALA 282 HA -0.15 -0.02 0.73 -0.75 4.34 4.15 1xdnA1 ALA 282 HB3 -0.50 -0.01 0.02 -0.04 1.41 0.88 1xdnA1 GLU 283 H -0.13 0.12 0.25 -0.55 8.60 8.29 1xdnA1 GLU 283 HA -0.59 0.10 0.53 -0.75 4.29 3.57 1xdnA1 GLU 283 HB2 -0.61 0.01 0.14 -0.04 2.09 1.59 1xdnA1 GLU 283 HB3 -0.26 0.20 0.10 -0.04 1.99 1.98 1xdnA1 GLU 283 HG2 -0.46 -0.04 -0.34 -0.04 2.34 1.46 1xdnA1 GLU 283 HG3 -1.97 0.03 0.03 -0.04 2.34 0.39 1xdnA1 GLY 284 H -0.02 0.26 0.06 -0.55 8.43 8.19 1xdnA1 GLY 284 HA2 0.17 0.01 0.24 -0.51 4.01 3.92 1xdnA1 GLY 284 HA3 0.03 0.28 0.81 -0.51 4.01 4.61 1xdnA1 VAL 285 H 0.05 0.64 0.37 -0.55 8.24 8.74 1xdnA1 VAL 285 HA 0.01 0.11 0.97 -0.75 4.13 4.47 1xdnA1 VAL 285 HB -0.18 0.05 -0.03 -0.04 2.12 1.92 1xdnA1 VAL 285 HG13 -0.35 -0.02 -0.34 -0.04 0.97 0.22 1xdnA1 VAL 285 HG23 -0.03 -0.02 -0.14 -0.04 0.95 0.73 1xdnA1 VAL 286 H -0.02 0.60 0.20 -0.55 8.24 8.46 1xdnA1 VAL 286 HA -0.01 0.25 0.98 -0.75 4.13 4.60 1xdnA1 VAL 286 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 1xdnA1 VAL 286 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 1xdnA1 VAL 286 HG23 -0.05 -0.01 -0.14 -0.04 0.95 0.71 1xdnA1 ILE 287 H 0.03 0.70 0.26 -0.55 8.25 8.69 1xdnA1 ILE 287 HA 0.04 0.38 1.09 -0.75 4.18 4.94 1xdnA1 ILE 287 HB 0.03 -0.04 -0.04 -0.04 1.89 1.79 1xdnA1 ILE 287 HG12 -0.05 0.00 -0.18 -0.04 1.49 1.22 1xdnA1 ILE 287 HG13 -0.04 -0.09 -0.47 -0.04 1.21 0.57 1xdnA1 ILE 287 HG23 0.11 -0.01 -0.25 -0.04 0.93 0.73 1xdnA1 ILE 287 HD13 -0.04 0.01 -0.32 -0.04 0.88 0.49 1xdnA1 ARG 288 H 0.15 0.56 0.38 -0.55 8.46 8.99 1xdnA1 ARG 288 HA 0.21 0.31 1.00 -0.75 4.34 5.11 1xdnA1 ARG 288 HB2 -0.05 0.04 0.15 -0.04 1.90 2.00 1xdnA1 ARG 288 HB3 0.02 -0.00 -0.12 -0.04 1.80 1.66 1xdnA1 ARG 288 HG2 -0.01 -0.00 -0.02 -0.04 1.67 1.59 1xdnA1 ARG 288 HG3 -0.04 -0.03 -0.19 -0.04 1.67 1.37 1xdnA1 ARG 288 HD2 -0.02 -0.00 -0.11 -0.04 3.22 3.04 1xdnA1 ARG 288 HD3 -0.00 -0.00 -0.08 -0.04 3.22 3.09 1xdnA1 HIS 289 H -0.54 0.44 0.33 -0.55 8.41 8.10 1xdnA1 HIS 289 HA -1.42 0.18 0.70 -0.75 4.63 3.33 1xdnA1 HIS 289 HB2 -1.64 0.08 0.18 -0.04 3.26 1.83 1xdnA1 HIS 289 HB3 -0.60 -0.10 0.18 -0.04 3.20 2.64 1xdnA1 HIS 289 HD2 -0.43 0.05 0.01 -0.04 6.97 6.55 1xdnA1 HIS 289 HE1 -0.16 0.01 0.06 -0.04 7.75 7.61 1xdnA1 VAL 290 H -0.48 0.73 0.42 -0.55 8.24 8.36 1xdnA1 VAL 290 HA 0.01 0.11 0.37 -0.75 4.13 3.86 1xdnA1 VAL 290 HB 0.10 -0.14 0.17 -0.04 2.12 2.21 1xdnA1 VAL 290 HG13 -0.13 0.03 -0.14 -0.04 0.97 0.69 1xdnA1 VAL 290 HG23 -0.06 0.05 0.01 -0.04 0.95 0.91 1xdnA1 ARG 291 H 0.58 0.09 -0.27 -0.55 8.46 8.31 1xdnA1 ARG 291 HA 0.01 0.19 0.91 -0.75 4.34 4.70 1xdnA1 ARG 291 HB2 -0.04 0.01 0.10 -0.04 1.90 1.93 1xdnA1 ARG 291 HB3 -0.05 -0.04 0.21 -0.04 1.80 1.89 1xdnA1 ARG 291 HG2 0.08 -0.09 -0.24 -0.04 1.67 1.38 1xdnA1 ARG 291 HG3 0.06 0.03 0.01 -0.04 1.67 1.73 1xdnA1 ARG 291 HD2 0.05 0.07 0.14 -0.04 3.22 3.45 1xdnA1 ARG 291 HD3 0.06 -0.01 0.00 -0.04 3.22 3.23 1xdnA1 ARG 292 H -0.09 0.48 -0.19 -0.55 8.46 8.10 1xdnA1 ARG 292 HA -0.23 -0.06 0.48 -0.75 4.34 3.78 1xdnA1 ARG 292 HB2 -0.16 0.00 0.21 -0.04 1.90 1.91 1xdnA1 ARG 292 HB3 -0.09 0.08 0.10 -0.04 1.80 1.85 1xdnA1 ARG 292 HG2 -0.09 0.06 -0.26 -0.04 1.67 1.34 1xdnA1 ARG 292 HG3 -0.11 -0.11 0.01 -0.04 1.67 1.42 1xdnA1 ARG 292 HD2 -0.08 0.07 -0.13 -0.04 3.22 3.04 1xdnA1 ARG 292 HD3 -0.07 0.06 -0.05 -0.04 3.22 3.11 1xdnA1 GLY 293 H -0.12 0.08 0.16 -0.55 8.43 8.00 1xdnA1 GLY 293 HA2 -0.08 0.00 0.34 -0.51 4.01 3.77 1xdnA1 GLY 293 HA3 -0.07 0.20 0.68 -0.51 4.01 4.31 1xdnA1 ASP 294 H -0.10 0.59 -0.15 -0.55 8.40 8.20 1xdnA1 ASP 294 HA -0.04 0.18 0.58 -0.75 4.63 4.60 1xdnA1 ASP 294 HB2 -0.04 0.08 0.17 -0.04 2.71 2.88 1xdnA1 ASP 294 HB3 -0.09 -0.10 0.21 -0.04 2.70 2.68 1xdnA1 PRO 295 HA -0.04 0.08 0.43 -0.51 4.44 4.40 1xdnA1 PRO 295 HB2 -0.03 0.00 0.05 -0.04 2.28 2.27 1xdnA1 PRO 295 HB3 -0.03 0.07 0.11 -0.04 2.02 2.12 1xdnA1 PRO 295 HG2 -0.02 0.05 0.13 -0.04 2.03 2.14 1xdnA1 PRO 295 HG3 -0.04 0.12 0.15 -0.04 2.03 2.23 1xdnA1 PRO 295 HD2 -0.02 0.05 0.27 -0.04 3.68 3.94 1xdnA1 PRO 295 HD3 -0.04 0.29 0.34 -0.04 3.65 4.20 1xdnA1 ALA 296 H -0.03 0.12 -0.20 -0.55 8.40 7.74 1xdnA1 ALA 296 HA -0.03 0.13 0.48 -0.75 4.34 4.17 1xdnA1 ALA 296 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 1xdnA1 VAL 297 H -0.07 0.20 -0.24 -0.55 8.24 7.59 1xdnA1 VAL 297 HA -0.00 0.14 0.74 -0.75 4.13 4.25 1xdnA1 VAL 297 HB -0.20 0.13 0.15 -0.04 2.12 2.16 1xdnA1 VAL 297 HG13 -0.35 -0.02 -0.16 -0.04 0.97 0.40 1xdnA1 VAL 297 HG23 -0.47 -0.04 -0.06 -0.04 0.95 0.33 1xdnA1 GLU 298 H -0.06 0.60 0.02 -0.55 8.60 8.61 1xdnA1 GLU 298 HA -0.03 0.01 0.31 -0.75 4.29 3.83 1xdnA1 GLU 298 HB2 -0.04 0.07 0.01 -0.04 2.09 2.09 1xdnA1 GLU 298 HB3 -0.04 -0.00 0.02 -0.04 1.99 1.93 1xdnA1 GLU 298 HG2 -0.07 0.08 -0.25 -0.04 2.34 2.05 1xdnA1 GLU 298 HG3 -0.06 0.12 -0.11 -0.04 2.34 2.25 1xdnA1 LYS 299 H -0.04 0.33 -0.44 -0.55 8.42 7.72 1xdnA1 LYS 299 HA -0.07 0.02 0.32 -0.75 4.32 3.84 1xdnA1 LYS 299 HB2 -0.14 -0.05 0.07 -0.04 1.87 1.72 1xdnA1 LYS 299 HB3 -0.09 0.11 0.12 -0.04 1.79 1.89 1xdnA1 LYS 299 HG2 -0.19 0.19 -0.06 -0.04 1.46 1.36 1xdnA1 LYS 299 HG3 -0.62 0.01 -0.29 -0.04 1.46 0.52 1xdnA1 LYS 299 HD2 -0.19 -0.05 -0.02 -0.04 1.69 1.40 1xdnA1 LYS 299 HD3 -0.11 -0.07 0.03 -0.04 1.68 1.49 1xdnA1 LYS 299 HE2 -0.04 0.17 0.13 -0.04 2.99 3.21 1xdnA1 LYS 299 HE3 -0.37 0.01 0.02 -0.04 2.99 2.60 1xdnA1 HIS 300 H 0.08 0.35 -0.44 -0.55 8.41 7.85 1xdnA1 HIS 300 HA -0.00 0.10 0.54 -0.75 4.63 4.51 1xdnA1 HIS 300 HB2 -0.01 0.05 0.04 -0.04 3.26 3.31 1xdnA1 HIS 300 HB3 0.01 -0.05 0.09 -0.04 3.20 3.21 1xdnA1 HIS 300 HD2 -0.04 0.14 0.13 -0.04 6.97 7.16 1xdnA1 HIS 300 HE1 0.01 0.02 0.09 -0.04 7.75 7.83 1xdnA1 ASN 301 H 0.03 0.48 -0.33 -0.55 8.53 8.16 1xdnA1 ASN 301 HA 0.01 0.02 0.25 -0.75 4.76 4.29 1xdnA1 ASN 301 HB2 0.00 0.05 -0.16 -0.04 2.88 2.73 1xdnA1 ASN 301 HB3 0.02 0.15 -0.03 -0.04 2.79 2.89 1xdnA1 ASN 301 HD21 0.00 -0.06 0.04 -0.04 7.03 6.98 1xdnA1 ASN 301 HD22 0.01 0.03 0.05 -0.04 7.74 7.79 1xdnA1 VAL 302 H 0.06 0.17 -0.24 -0.55 8.24 7.67 1xdnA1 VAL 302 HA 0.04 0.11 0.79 -0.75 4.13 4.32 1xdnA1 VAL 302 HB 0.06 0.12 -0.19 -0.04 2.12 2.07 1xdnA1 VAL 302 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.82 1xdnA1 VAL 302 HG23 0.06 0.02 -0.11 -0.04 0.95 0.88 1xdnA1 SER 303 H 0.03 0.13 0.08 -0.55 8.46 8.15 1xdnA1 SER 303 HA 0.00 0.03 0.46 -0.75 4.49 4.24 1xdnA1 SER 303 HB2 -0.00 0.05 0.11 -0.04 3.95 4.06 1xdnA1 SER 303 HB3 0.02 -0.01 0.16 -0.04 3.93 4.06 1xdnA1 THR 304 H -0.01 0.12 0.16 -0.55 8.28 8.01 1xdnA1 THR 304 HA 0.30 0.25 0.83 -0.75 4.39 5.02 1xdnA1 THR 304 HB -0.39 -0.16 0.27 -0.04 4.32 4.00 1xdnA1 THR 304 HG23 -0.04 0.07 -0.09 -0.04 1.22 1.12 1xdnA1 ILE 305 H 0.08 0.22 -0.23 -0.55 8.25 7.77 1xdnA1 ILE 305 HA 0.13 0.36 0.90 -0.75 4.18 4.82 1xdnA1 ILE 305 HB -0.02 -0.03 -0.11 -0.04 1.89 1.70 1xdnA1 ILE 305 HG12 -0.02 -0.01 -0.14 -0.04 1.49 1.28 1xdnA1 ILE 305 HG13 0.02 0.11 0.02 -0.04 1.21 1.31 1xdnA1 ILE 305 HG23 -0.05 -0.03 -0.03 -0.04 0.93 0.78 1xdnA1 ILE 305 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 1xdnA1 ILE 306 H 0.09 0.69 0.36 -0.55 8.25 8.84 1xdnA1 ILE 306 HA 0.02 0.19 0.74 -0.75 4.18 4.38 1xdnA1 ILE 306 HB 0.01 0.09 0.13 -0.04 1.89 2.07 1xdnA1 ILE 306 HG12 0.07 -0.01 -0.13 -0.04 1.49 1.38 1xdnA1 ILE 306 HG13 0.01 -0.05 -0.22 -0.04 1.21 0.92 1xdnA1 ILE 306 HG23 0.03 -0.03 -0.23 -0.04 0.93 0.66 1xdnA1 ILE 306 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.61 1xdnA1 LYS 307 H 0.01 0.53 0.20 -0.55 8.42 8.61 1xdnA1 LYS 307 HA 0.00 0.21 1.02 -0.75 4.32 4.80 1xdnA1 LYS 307 HB2 0.00 0.11 0.01 -0.04 1.87 1.94 1xdnA1 LYS 307 HB3 -0.00 -0.07 -0.21 -0.04 1.79 1.47 1xdnA1 LYS 307 HG2 0.02 -0.02 -0.50 -0.04 1.46 0.91 1xdnA1 LYS 307 HG3 0.02 -0.04 -0.42 -0.04 1.46 0.98 1xdnA1 LYS 307 HD2 0.02 0.01 -0.17 -0.04 1.69 1.52 1xdnA1 LYS 307 HD3 0.02 0.04 -0.18 -0.04 1.68 1.51 1xdnA1 LYS 307 HE2 0.03 -0.21 -0.10 -0.04 2.99 2.66 1xdnA1 LYS 307 HE3 0.05 -0.01 -0.09 -0.04 2.99 2.90 1xdnA1 LEU 308 H 0.01 0.61 0.32 -0.55 8.37 8.76 1xdnA1 LEU 308 HA 0.03 0.12 0.70 -0.75 4.35 4.44 1xdnA1 LEU 308 HB2 0.05 -0.08 0.08 -0.04 1.64 1.65 1xdnA1 LEU 308 HB3 0.05 0.05 0.05 -0.04 1.64 1.75 1xdnA1 LEU 308 HG 0.01 -0.09 -0.29 -0.04 1.64 1.22 1xdnA1 LEU 308 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 1xdnA1 LEU 308 HD23 0.01 0.04 0.10 -0.04 0.89 0.99 1xdnA1 ARG 309 H 0.05 0.19 0.15 -0.55 8.46 8.30 1xdnA1 ARG 309 HA 0.03 0.22 1.16 -0.75 4.34 5.01 1xdnA1 ARG 309 HB2 0.10 -0.08 0.03 -0.04 1.90 1.91 1xdnA1 ARG 309 HB3 0.15 0.20 0.09 -0.04 1.80 2.19 1xdnA1 ARG 309 HG2 -0.08 0.09 -0.09 -0.04 1.67 1.56 1xdnA1 ARG 309 HG3 0.02 -0.14 -0.36 -0.04 1.67 1.14 1xdnA1 ARG 309 HD2 0.09 -0.08 -0.10 -0.04 3.22 3.10 1xdnA1 ARG 309 HD3 0.22 0.08 -0.05 -0.04 3.22 3.43 1xdnA1 CYS 310 H 0.09 0.60 0.25 -0.55 8.50 8.89 1xdnA1 CYS 310 HA 0.09 -0.00 0.65 -0.75 4.58 4.56 1xdnA1 CYS 310 HB2 0.10 -0.11 0.11 -0.04 2.97 3.02 1xdnA1 CYS 310 HB3 0.12 0.22 -0.01 -0.04 2.97 3.25 1xdnA1 SER 311 H 0.07 0.08 0.18 -0.55 8.46 8.25 1xdnA1 SER 311 HA 0.08 0.12 0.38 -0.75 4.49 4.32 1xdnA1 SER 311 HB2 0.04 0.04 0.09 -0.04 3.95 4.08 1xdnA1 SER 311 HB3 0.04 -0.03 0.16 -0.04 3.93 4.06 1xdnA1 SER 312 H 0.12 0.01 -0.14 -0.55 8.46 7.89 1xdnA1 SER 312 HA 0.14 0.05 0.33 -0.75 4.49 4.25 1xdnA1 SER 312 HB2 0.18 0.01 0.03 -0.04 3.95 4.13 1xdnA1 SER 312 HB3 0.26 0.05 -0.02 -0.04 3.93 4.18 1xdnA1 PHE 313 H 0.35 0.05 -0.38 -0.55 8.34 7.81 1xdnA1 PHE 313 HA -0.16 0.06 0.34 -0.75 4.62 4.11 1xdnA1 PHE 313 HB2 0.09 0.03 0.06 -0.04 3.15 3.29 1xdnA1 PHE 313 HB3 0.03 0.15 0.17 -0.04 3.06 3.37 1xdnA1 PHE 313 HD2 -0.19 0.09 0.06 -0.04 7.28 7.20 1xdnA1 PHE 313 HE2 -0.50 -0.01 0.06 -0.04 7.38 6.89 1xdnA1 PHE 313 HZ -0.51 -0.05 0.04 -0.04 7.32 6.75 1xdnA1 GLU 315 HA -0.04 -0.14 0.31 -0.75 4.29 3.67 1xdnA1 GLU 315 HB2 0.02 0.14 0.02 -0.04 2.09 2.23 1xdnA1 GLU 315 HB3 -0.01 -0.12 0.01 -0.04 1.99 1.84 1xdnA1 GLU 315 HG2 0.01 -0.10 0.07 -0.04 2.34 2.27 1xdnA1 GLU 315 HG3 0.02 0.11 0.13 -0.04 2.34 2.55 1xdnA1 LEU 316 H -0.23 0.45 -1.04 -0.55 8.37 7.01 1xdnA1 LEU 316 HA -0.15 0.02 0.38 -0.75 4.35 3.83 1xdnA1 LEU 316 HB2 -0.58 0.17 0.22 -0.04 1.64 1.41 1xdnA1 LEU 316 HB3 -0.34 -0.13 0.13 -0.04 1.64 1.27 1xdnA1 LEU 316 HG -0.34 0.32 0.06 -0.04 1.64 1.64 1xdnA1 LEU 316 HD13 -1.09 -0.05 0.08 -0.04 0.93 -0.17 1xdnA1 LEU 316 HD23 -0.19 -0.04 -0.00 -0.04 0.89 0.62