============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 10 1.040 51.127 24.085 61.387 -99.200 -91.000 TRP6 10 1.020 50.225 25.848 60.074 -99.200 -91.000 TYR 26 0.840 41.910 23.380 44.567 -99.200 -91.000 PHE 29 1.000 43.741 25.100 53.335 -99.200 -91.000 PHE 33 1.000 43.346 20.360 55.686 -99.200 -91.000 TYR 38 0.840 41.110 19.406 60.656 -99.200 -91.000 TYR 41 0.840 35.777 15.903 50.799 -99.200 -91.000 HIS 46 0.900 30.119 17.121 50.380 -99.200 -91.000 TYR 51 0.840 19.644 25.899 42.819 -99.200 -91.000 PHE 65 1.000 11.577 24.536 27.925 -99.200 -91.000 TRP 76 1.040 18.721 21.026 36.842 -99.200 -91.000 TRP6 76 1.020 16.547 21.800 36.355 -99.200 -91.000 PHE 82 1.000 38.219 26.224 49.557 -99.200 -91.000 HIS 90 0.900 31.684 11.853 59.751 -99.200 -91.000 PHE 94 1.000 29.934 22.273 51.714 -99.200 -91.000 TRP 103 1.040 44.354 52.036 40.800 -99.200 -91.000 TRP6 103 1.020 43.140 53.428 42.273 -99.200 -91.000 HIS 117 0.900 34.497 41.984 42.961 -99.200 -91.000 PHE 124 1.000 27.930 37.337 52.257 -99.200 -91.000 TYR 132 0.840 27.232 26.700 50.783 -99.200 -91.000 PHE 146 1.000 29.772 32.601 52.732 -99.200 -91.000 TRP 147 1.040 38.165 31.223 54.086 -99.200 -91.000 TRP6 147 1.020 40.007 29.733 54.114 -99.200 -91.000 PHE 150 1.000 37.157 37.939 47.645 -99.200 -91.000 PHE 166 1.000 29.784 49.202 53.568 -99.200 -91.000 TRP 167 1.040 30.420 44.005 49.013 -99.200 -91.000 TRP6 167 1.020 31.243 42.556 47.324 -99.200 -91.000 TYR 168 0.840 32.727 38.402 52.939 -99.200 -91.000 HIS 170 0.900 27.866 40.861 62.180 -99.200 -91.000 TYR 171 0.840 28.296 37.405 59.862 -99.200 -91.000 TYR 175 0.840 37.369 39.469 53.740 -99.200 -91.000 PHE 176 1.000 44.335 34.668 53.587 -99.200 -91.000 TRP 178 1.040 47.560 32.783 49.405 -99.200 -91.000 TRP6 178 1.020 47.453 30.727 48.241 -99.200 -91.000 HIS 190 0.900 41.192 33.960 57.481 -99.200 -91.000 PHE 191 1.000 40.821 25.051 58.295 -99.200 -91.000 TYR 198 0.840 33.334 29.172 64.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d02B1 LYS 3 HA -0.03 -0.08 0.19 -0.75 4.32 3.65 1d02B1 LYS 3 HB2 -0.04 0.00 0.05 -0.04 1.87 1.85 1d02B1 LYS 3 HB3 -0.04 -0.02 0.09 -0.04 1.79 1.78 1d02B1 LYS 3 HG2 -0.05 0.02 -0.03 -0.04 1.46 1.36 1d02B1 LYS 3 HG3 -0.03 0.05 -0.15 -0.04 1.46 1.28 1d02B1 LYS 3 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 1d02B1 LYS 3 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.58 1d02B1 LYS 3 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.86 1d02B1 LYS 3 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 1d02B1 SER 4 H -0.02 0.06 0.08 -0.55 8.46 8.04 1d02B1 SER 4 HA -0.01 0.11 0.43 -0.75 4.49 4.26 1d02B1 SER 4 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 1d02B1 SER 4 HB3 -0.01 0.10 0.13 -0.04 3.93 4.10 1d02B1 GLU 5 H -0.01 0.14 0.19 -0.55 8.60 8.37 1d02B1 GLU 5 HA 0.00 0.18 0.40 -0.75 4.29 4.12 1d02B1 GLU 5 HB2 -0.01 0.08 0.13 -0.04 2.09 2.25 1d02B1 GLU 5 HB3 0.00 -0.07 0.15 -0.04 1.99 2.03 1d02B1 GLU 5 HG2 0.03 0.04 -0.00 -0.04 2.34 2.37 1d02B1 GLU 5 HG3 0.01 0.02 -0.00 -0.04 2.34 2.32 1d02B1 LEU 6 H 0.01 0.06 -0.07 -0.55 8.37 7.83 1d02B1 LEU 6 HA 0.04 0.07 0.38 -0.75 4.35 4.09 1d02B1 LEU 6 HB2 0.02 -0.00 0.10 -0.04 1.64 1.71 1d02B1 LEU 6 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 1d02B1 LEU 6 HG 0.01 0.06 -0.27 -0.04 1.64 1.41 1d02B1 LEU 6 HD13 0.03 0.00 0.06 -0.04 0.93 0.98 1d02B1 LEU 6 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1d02B1 SER 7 H 0.01 0.10 -0.42 -0.55 8.46 7.60 1d02B1 SER 7 HA -0.00 0.06 0.30 -0.75 4.49 4.09 1d02B1 SER 7 HB2 -0.03 0.01 0.09 -0.04 3.95 3.98 1d02B1 SER 7 HB3 -0.01 -0.09 0.07 -0.04 3.93 3.85 1d02B1 GLY 8 H 0.04 0.35 -0.59 -0.55 8.43 7.69 1d02B1 GLY 8 HA2 0.11 0.13 0.80 -0.51 4.01 4.54 1d02B1 GLY 8 HA3 0.12 -0.01 0.23 -0.51 4.01 3.84 1d02B1 ARG 9 H 0.08 0.37 -0.04 -0.55 8.46 8.31 1d02B1 ARG 9 HA 0.15 -0.04 0.42 -0.75 4.34 4.12 1d02B1 ARG 9 HB2 0.09 -0.05 0.13 -0.04 1.90 2.03 1d02B1 ARG 9 HB3 0.09 0.03 0.13 -0.04 1.80 2.02 1d02B1 ARG 9 HG2 0.20 0.23 -0.12 -0.04 1.67 1.94 1d02B1 ARG 9 HG3 0.26 -0.09 0.07 -0.04 1.67 1.88 1d02B1 ARG 9 HD2 0.11 -0.00 0.01 -0.04 3.22 3.29 1d02B1 ARG 9 HD3 0.17 -0.06 0.01 -0.04 3.22 3.30 1d02B1 LEU 10 H 0.16 0.01 0.21 -0.55 8.37 8.21 1d02B1 LEU 10 HA -0.01 0.21 0.56 -0.75 4.35 4.35 1d02B1 LEU 10 HB2 -0.85 -0.12 0.07 -0.04 1.64 0.71 1d02B1 LEU 10 HB3 -0.59 0.03 0.07 -0.04 1.64 1.12 1d02B1 LEU 10 HG 0.02 0.06 0.08 -0.04 1.64 1.75 1d02B1 LEU 10 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1d02B1 LEU 10 HD23 0.03 0.03 -0.09 -0.04 0.89 0.82 1d02B1 ASN 11 H -0.17 0.83 0.26 -0.55 8.53 8.90 1d02B1 ASN 11 HA -0.01 0.10 0.70 -0.75 4.76 4.80 1d02B1 ASN 11 HB2 -0.01 0.28 0.07 -0.04 2.88 3.18 1d02B1 ASN 11 HB3 -0.06 0.01 0.26 -0.04 2.79 2.96 1d02B1 ASN 11 HD21 0.02 -0.10 0.01 -0.04 7.03 6.92 1d02B1 ASN 11 HD22 0.01 0.48 0.08 -0.04 7.74 8.28 1d02B1 TRP 12 H 0.09 0.47 0.00 -0.55 7.97 7.99 1d02B1 TRP 12 HA -0.02 0.03 0.34 -0.75 4.62 4.22 1d02B1 TRP 12 HB2 0.00 0.05 0.07 -0.04 3.23 3.31 1d02B1 TRP 12 HB3 -0.01 -0.02 0.03 -0.04 3.23 3.19 1d02B1 TRP 12 HD1 0.01 0.13 0.05 -0.04 7.22 7.37 1d02B1 TRP 12 HE1 0.01 0.00 0.03 -0.04 10.20 10.20 1d02B1 TRP 12 HE3 -0.04 -0.07 -0.01 -0.04 7.59 7.43 1d02B1 TRP 12 HZ2 -0.01 0.06 -0.06 -0.04 7.44 7.39 1d02B1 TRP 12 HZ3 -0.08 -0.04 -0.00 -0.04 7.13 6.96 1d02B1 TRP 12 HH2 -0.05 -0.00 -0.28 -0.04 7.19 6.82 1d02B1 GLN 13 H 0.14 0.17 -0.19 -0.55 8.47 8.05 1d02B1 GLN 13 HA 0.10 0.08 0.44 -0.75 4.36 4.23 1d02B1 GLN 13 HB2 0.06 0.04 0.03 -0.04 2.15 2.24 1d02B1 GLN 13 HB3 0.05 0.04 0.00 -0.04 2.02 2.07 1d02B1 GLN 13 HG2 0.06 0.05 0.01 -0.04 2.40 2.48 1d02B1 GLN 13 HG3 0.10 -0.03 -0.01 -0.04 2.39 2.41 1d02B1 GLN 13 HE21 0.07 0.05 0.01 -0.04 6.97 7.06 1d02B1 GLN 13 HE22 0.06 0.01 0.00 -0.04 7.69 7.72 1d02B1 ALA 14 H 0.02 0.24 -0.24 -0.55 8.40 7.87 1d02B1 ALA 14 HA 0.01 0.06 0.41 -0.75 4.34 4.07 1d02B1 ALA 14 HB3 -0.02 0.07 0.08 -0.04 1.41 1.51 1d02B1 LEU 15 H -0.02 0.36 -0.26 -0.55 8.37 7.91 1d02B1 LEU 15 HA -0.05 0.04 0.43 -0.75 4.35 4.02 1d02B1 LEU 15 HB2 -0.17 0.05 0.03 -0.04 1.64 1.52 1d02B1 LEU 15 HB3 0.04 0.12 0.10 -0.04 1.64 1.86 1d02B1 LEU 15 HG 0.04 -0.03 -0.22 -0.04 1.64 1.39 1d02B1 LEU 15 HD13 -0.11 -0.01 0.05 -0.04 0.93 0.82 1d02B1 LEU 15 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.63 1d02B1 ALA 16 H 0.08 0.56 -0.15 -0.55 8.40 8.34 1d02B1 ALA 16 HA 0.06 -0.03 0.44 -0.75 4.34 4.05 1d02B1 ALA 16 HB3 0.07 0.03 0.10 -0.04 1.41 1.58 1d02B1 GLY 17 H 0.03 0.48 -0.30 -0.55 8.43 8.09 1d02B1 GLY 17 HA2 0.02 0.02 0.41 -0.51 4.01 3.95 1d02B1 GLY 17 HA3 0.02 0.08 0.29 -0.51 4.01 3.89 1d02B1 LEU 18 H 0.01 0.42 -0.16 -0.55 8.37 8.10 1d02B1 LEU 18 HA 0.01 0.02 0.42 -0.75 4.35 4.05 1d02B1 LEU 18 HB2 -0.01 0.03 0.10 -0.04 1.64 1.73 1d02B1 LEU 18 HB3 -0.01 0.10 0.18 -0.04 1.64 1.87 1d02B1 LEU 18 HG 0.02 0.01 -0.29 -0.04 1.64 1.34 1d02B1 LEU 18 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 1d02B1 LEU 18 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.64 1d02B1 LYS 19 H 0.02 0.56 -0.12 -0.55 8.42 8.32 1d02B1 LYS 19 HA 0.03 0.01 0.37 -0.75 4.32 3.98 1d02B1 LYS 19 HB2 0.05 -0.11 0.13 -0.04 1.87 1.89 1d02B1 LYS 19 HB3 0.04 0.14 0.19 -0.04 1.79 2.12 1d02B1 LYS 19 HG2 0.03 0.07 -0.17 -0.04 1.46 1.35 1d02B1 LYS 19 HG3 0.04 -0.06 0.05 -0.04 1.46 1.46 1d02B1 LYS 19 HD2 0.06 -0.14 0.02 -0.04 1.69 1.59 1d02B1 LYS 19 HD3 0.04 0.05 0.01 -0.04 1.68 1.74 1d02B1 LYS 19 HE2 0.03 0.06 -0.02 -0.04 2.99 3.02 1d02B1 LYS 19 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 1d02B1 ALA 20 H 0.02 0.62 -0.14 -0.55 8.40 8.35 1d02B1 ALA 20 HA 0.02 -0.00 0.35 -0.75 4.34 3.95 1d02B1 ALA 20 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1d02B1 SER 21 H 0.02 0.37 -0.47 -0.55 8.46 7.83 1d02B1 SER 21 HA 0.01 0.04 0.48 -0.75 4.49 4.26 1d02B1 SER 21 HB2 0.01 -0.08 0.12 -0.04 3.95 3.97 1d02B1 SER 21 HB3 0.01 0.11 0.14 -0.04 3.93 4.15 1d02B1 GLY 22 H 0.01 0.47 -0.30 -0.55 8.43 8.07 1d02B1 GLY 22 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 1d02B1 GLY 22 HA3 0.01 0.07 0.50 -0.51 4.01 4.08 1d02B1 ALA 23 H 0.01 0.06 -0.50 -0.55 8.40 7.43 1d02B1 ALA 23 HA 0.01 0.01 0.36 -0.75 4.34 3.97 1d02B1 ALA 23 HB3 0.02 0.01 0.00 -0.04 1.41 1.39 1d02B1 GLU 24 H 0.01 0.07 0.15 -0.55 8.60 8.28 1d02B1 GLU 24 HA -0.00 0.07 0.45 -0.75 4.29 4.06 1d02B1 GLU 24 HB2 -0.01 0.03 0.13 -0.04 2.09 2.21 1d02B1 GLU 24 HB3 0.01 -0.05 0.11 -0.04 1.99 2.01 1d02B1 GLU 24 HG2 -0.02 0.10 -0.31 -0.04 2.34 2.08 1d02B1 GLU 24 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.30 1d02B1 GLN 25 H 0.00 0.13 0.18 -0.55 8.47 8.24 1d02B1 GLN 25 HA 0.07 0.11 0.74 -0.75 4.36 4.52 1d02B1 GLN 25 HB2 0.10 0.01 0.09 -0.04 2.15 2.31 1d02B1 GLN 25 HB3 0.22 -0.05 -0.01 -0.04 2.02 2.14 1d02B1 GLN 25 HG2 0.06 0.04 -0.14 -0.04 2.40 2.32 1d02B1 GLN 25 HG3 0.05 0.20 -0.02 -0.04 2.39 2.58 1d02B1 GLN 25 HE21 0.06 -0.11 0.03 -0.04 6.97 6.91 1d02B1 GLN 25 HE22 0.04 0.11 -0.17 -0.04 7.69 7.63 1d02B1 ASN 26 H 0.14 0.14 0.20 -0.55 8.53 8.47 1d02B1 ASN 26 HA 0.20 0.24 0.61 -0.75 4.76 5.05 1d02B1 ASN 26 HB2 0.20 -0.04 0.14 -0.04 2.88 3.13 1d02B1 ASN 26 HB3 0.10 0.16 -0.07 -0.04 2.79 2.94 1d02B1 ASN 26 HD21 0.10 0.05 -0.02 -0.04 7.03 7.11 1d02B1 ASN 26 HD22 0.08 0.12 -0.14 -0.04 7.74 7.76 1d02B1 LEU 27 H 0.20 0.23 0.10 -0.55 8.37 8.35 1d02B1 LEU 27 HA -0.26 0.09 0.32 -0.75 4.35 3.74 1d02B1 LEU 27 HB2 -0.17 0.05 0.06 -0.04 1.64 1.54 1d02B1 LEU 27 HB3 -0.63 0.01 0.04 -0.04 1.64 1.02 1d02B1 LEU 27 HG -0.31 -0.04 -0.02 -0.04 1.64 1.24 1d02B1 LEU 27 HD13 -0.82 0.02 -0.09 -0.04 0.93 0.01 1d02B1 LEU 27 HD23 -1.17 0.02 -0.31 -0.04 0.89 -0.61 1d02B1 TYR 28 H -0.06 0.07 -0.19 -0.55 8.29 7.56 1d02B1 TYR 28 HA -0.02 0.16 0.45 -0.75 4.56 4.39 1d02B1 TYR 28 HB2 0.02 -0.04 0.05 -0.04 3.06 3.05 1d02B1 TYR 28 HB3 0.02 0.09 -0.03 -0.04 2.98 3.02 1d02B1 TYR 28 HD2 0.04 -0.02 -0.03 -0.04 7.15 7.10 1d02B1 TYR 28 HE2 0.11 0.09 0.07 -0.04 6.85 7.07 1d02B1 ASN 29 H 0.13 0.07 -0.10 -0.55 8.53 8.09 1d02B1 ASN 29 HA 0.04 0.15 0.46 -0.75 4.76 4.65 1d02B1 ASN 29 HB2 0.02 0.06 0.07 -0.04 2.88 2.99 1d02B1 ASN 29 HB3 0.06 0.04 0.07 -0.04 2.79 2.91 1d02B1 ASN 29 HD21 0.05 0.48 0.13 -0.04 7.03 7.65 1d02B1 ASN 29 HD22 0.04 -0.00 -0.00 -0.04 7.74 7.73 1d02B1 VAL 30 H -0.05 0.34 -0.31 -0.55 8.24 7.67 1d02B1 VAL 30 HA -0.16 0.03 0.36 -0.75 4.13 3.61 1d02B1 VAL 30 HB -0.32 0.13 0.10 -0.04 2.12 2.00 1d02B1 VAL 30 HG13 -0.66 -0.01 -0.17 -0.04 0.97 0.10 1d02B1 VAL 30 HG23 0.05 -0.03 0.00 -0.04 0.95 0.92 1d02B1 PHE 31 H -0.24 0.55 -0.07 -0.55 8.34 8.03 1d02B1 PHE 31 HA -0.73 0.02 0.41 -0.75 4.62 3.56 1d02B1 PHE 31 HB2 -0.47 0.14 0.11 -0.04 3.15 2.89 1d02B1 PHE 31 HB3 -0.83 0.01 -0.10 -0.04 3.06 2.10 1d02B1 PHE 31 HD2 -1.08 0.06 -0.04 -0.04 7.28 6.18 1d02B1 PHE 31 HE2 -0.47 -0.00 -0.09 -0.04 7.38 6.77 1d02B1 PHE 31 HZ 0.14 0.06 -0.15 -0.04 7.32 7.33 1d02B1 ASN 32 H -0.07 0.58 -0.17 -0.55 8.53 8.32 1d02B1 ASN 32 HA 0.03 0.04 0.41 -0.75 4.76 4.48 1d02B1 ASN 32 HB2 0.01 0.02 0.13 -0.04 2.88 3.00 1d02B1 ASN 32 HB3 0.03 -0.02 -0.02 -0.04 2.79 2.74 1d02B1 ASN 32 HD21 0.11 -0.03 -0.06 -0.04 7.03 7.01 1d02B1 ASN 32 HD22 0.08 -0.08 -0.14 -0.04 7.74 7.56 1d02B1 ALA 33 H -0.11 0.48 -0.29 -0.55 8.40 7.93 1d02B1 ALA 33 HA -0.03 0.05 0.43 -0.75 4.34 4.03 1d02B1 ALA 33 HB3 -0.07 0.00 -0.02 -0.04 1.41 1.28 1d02B1 VAL 34 H -0.29 0.54 -0.07 -0.55 8.24 7.87 1d02B1 VAL 34 HA -0.23 0.14 0.42 -0.75 4.13 3.71 1d02B1 VAL 34 HB -0.47 0.07 0.09 -0.04 2.12 1.77 1d02B1 VAL 34 HG13 -0.61 0.01 -0.11 -0.04 0.97 0.23 1d02B1 VAL 34 HG23 -0.80 -0.05 -0.12 -0.04 0.95 -0.07 1d02B1 PHE 35 H -0.06 0.37 -0.56 -0.55 8.34 7.54 1d02B1 PHE 35 HA -0.02 0.08 0.81 -0.75 4.62 4.73 1d02B1 PHE 35 HB2 -0.01 0.06 0.04 -0.04 3.15 3.19 1d02B1 PHE 35 HB3 0.02 0.24 0.06 -0.04 3.06 3.33 1d02B1 PHE 35 HD2 -0.07 -0.03 -0.34 -0.04 7.28 6.81 1d02B1 PHE 35 HE2 -0.28 -0.01 -0.19 -0.04 7.38 6.86 1d02B1 PHE 35 HZ -0.98 -0.01 -0.13 -0.04 7.32 6.16 1d02B1 GLU 36 H 0.04 0.39 -0.24 -0.55 8.60 8.25 1d02B1 GLU 36 HA 0.06 -0.00 0.43 -0.75 4.29 4.02 1d02B1 GLU 36 HB2 0.01 0.01 0.22 -0.04 2.09 2.28 1d02B1 GLU 36 HB3 0.02 -0.05 0.04 -0.04 1.99 1.95 1d02B1 GLU 36 HG2 0.03 -0.05 0.10 -0.04 2.34 2.37 1d02B1 GLU 36 HG3 0.01 0.26 0.27 -0.04 2.34 2.85 1d02B1 GLY 37 H 0.03 0.13 0.25 -0.55 8.43 8.29 1d02B1 GLY 37 HA2 0.01 -0.03 0.39 -0.51 4.01 3.87 1d02B1 GLY 37 HA3 0.02 0.02 0.48 -0.51 4.01 4.02 1d02B1 THR 38 H 0.04 0.55 -0.26 -0.55 8.28 8.06 1d02B1 THR 38 HA -0.01 0.21 0.86 -0.75 4.39 4.69 1d02B1 THR 38 HB 0.09 -0.07 0.14 -0.04 4.32 4.43 1d02B1 THR 38 HG23 0.09 0.03 -0.16 -0.04 1.22 1.14 1d02B1 LYS 39 H -0.21 0.18 0.16 -0.55 8.42 8.00 1d02B1 LYS 39 HA -0.19 0.16 0.57 -0.75 4.32 4.11 1d02B1 LYS 39 HB2 -0.33 -0.15 0.16 -0.04 1.87 1.51 1d02B1 LYS 39 HB3 -0.24 0.07 0.11 -0.04 1.79 1.70 1d02B1 LYS 39 HG2 -0.68 0.02 0.11 -0.04 1.46 0.86 1d02B1 LYS 39 HG3 -1.04 -0.08 -0.11 -0.04 1.46 0.19 1d02B1 LYS 39 HD2 -0.30 -0.12 0.04 -0.04 1.69 1.26 1d02B1 LYS 39 HD3 -0.22 0.11 0.10 -0.04 1.68 1.63 1d02B1 LYS 39 HE2 -0.23 0.04 0.09 -0.04 2.99 2.85 1d02B1 LYS 39 HE3 -0.41 -0.06 -0.02 -0.04 2.99 2.45 1d02B1 TYR 40 H -0.24 0.03 -0.20 -0.55 8.29 7.32 1d02B1 TYR 40 HA -0.38 0.33 1.00 -0.75 4.56 4.75 1d02B1 TYR 40 HB2 -1.54 -0.04 0.01 -0.04 3.06 1.45 1d02B1 TYR 40 HB3 -1.44 0.02 -0.03 -0.04 2.98 1.49 1d02B1 TYR 40 HD2 -0.24 0.03 -0.11 -0.04 7.15 6.79 1d02B1 TYR 40 HE2 -0.05 0.11 -0.06 -0.04 6.85 6.81 1d02B1 VAL 41 H -0.29 0.54 0.37 -0.55 8.24 8.30 1d02B1 VAL 41 HA -0.01 0.16 0.82 -0.75 4.13 4.35 1d02B1 VAL 41 HB -0.15 0.01 0.02 -0.04 2.12 1.95 1d02B1 VAL 41 HG13 -0.07 0.02 -0.23 -0.04 0.97 0.65 1d02B1 VAL 41 HG23 -0.45 0.00 -0.07 -0.04 0.95 0.40 1d02B1 LEU 42 H 0.09 0.18 0.13 -0.55 8.37 8.22 1d02B1 LEU 42 HA -0.03 0.28 1.02 -0.75 4.35 4.87 1d02B1 LEU 42 HB2 0.11 -0.02 -0.09 -0.04 1.64 1.60 1d02B1 LEU 42 HB3 0.11 -0.04 0.03 -0.04 1.64 1.70 1d02B1 LEU 42 HG 0.16 0.11 -0.29 -0.04 1.64 1.58 1d02B1 LEU 42 HD13 -0.20 0.03 -0.07 -0.04 0.93 0.65 1d02B1 LEU 42 HD23 0.07 -0.05 -0.08 -0.04 0.89 0.79 1d02B1 TYR 43 H 0.09 0.67 0.34 -0.55 8.29 8.85 1d02B1 TYR 43 HA 0.13 0.16 0.86 -0.75 4.56 4.96 1d02B1 TYR 43 HB2 0.15 -0.07 0.03 -0.04 3.06 3.13 1d02B1 TYR 43 HB3 0.15 0.07 -0.12 -0.04 2.98 3.04 1d02B1 TYR 43 HD2 0.08 0.00 -0.12 -0.04 7.15 7.07 1d02B1 TYR 43 HE2 0.06 0.03 -0.12 -0.04 6.85 6.78 1d02B1 GLU 44 H 0.24 0.20 0.10 -0.55 8.60 8.58 1d02B1 GLU 44 HA 0.38 0.16 0.77 -0.75 4.29 4.85 1d02B1 GLU 44 HB2 0.03 0.01 0.12 -0.04 2.09 2.21 1d02B1 GLU 44 HB3 -0.15 0.02 0.08 -0.04 1.99 1.90 1d02B1 GLU 44 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1d02B1 GLU 44 HG3 0.24 -0.03 -0.20 -0.04 2.34 2.30 1d02B1 LYS 45 H 0.23 0.43 0.00 -0.55 8.42 8.53 1d02B1 LYS 45 HA 0.14 0.38 0.26 -0.75 4.32 4.35 1d02B1 LYS 45 HB2 0.07 -0.08 -0.07 -0.04 1.87 1.74 1d02B1 LYS 45 HB3 0.06 0.03 -0.10 -0.04 1.79 1.74 1d02B1 LYS 45 HG2 0.05 0.01 0.02 -0.04 1.46 1.49 1d02B1 LYS 45 HG3 0.06 0.05 -0.03 -0.04 1.46 1.51 1d02B1 LYS 45 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.63 1d02B1 LYS 45 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1d02B1 LYS 45 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1d02B1 LYS 45 HE3 0.04 0.01 -0.02 -0.04 2.99 2.97 1d02B1 PRO 46 HA 0.06 0.03 0.30 -0.51 4.44 4.32 1d02B1 PRO 46 HB2 0.58 -0.09 -0.10 -0.04 2.28 2.63 1d02B1 PRO 46 HB3 0.36 0.02 -0.08 -0.04 2.02 2.28 1d02B1 PRO 46 HG2 0.24 0.02 -0.10 -0.04 2.03 2.15 1d02B1 PRO 46 HG3 0.31 0.07 -0.34 -0.04 2.03 2.04 1d02B1 PRO 46 HD2 0.20 0.30 -0.23 -0.04 3.68 3.91 1d02B1 PRO 46 HD3 0.29 0.08 -0.52 -0.04 3.65 3.45 1d02B1 LYS 47 H -0.15 0.12 0.12 -0.55 8.42 7.97 1d02B1 LYS 47 HA -0.02 0.27 0.82 -0.75 4.32 4.63 1d02B1 LYS 47 HB2 -0.17 0.00 0.06 -0.04 1.87 1.73 1d02B1 LYS 47 HB3 -0.08 -0.02 0.15 -0.04 1.79 1.79 1d02B1 LYS 47 HG2 -0.02 0.12 -0.12 -0.04 1.46 1.40 1d02B1 LYS 47 HG3 -0.06 0.02 -0.01 -0.04 1.46 1.36 1d02B1 LYS 47 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 1d02B1 LYS 47 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1d02B1 LYS 47 HE2 -0.08 0.01 0.00 -0.04 2.99 2.88 1d02B1 LYS 47 HE3 -0.09 -0.01 -0.00 -0.04 2.99 2.84 1d02B1 HIS 48 H 0.22 0.10 -0.18 -0.55 8.41 8.00 1d02B1 HIS 48 HA -0.04 0.10 0.30 -0.75 4.63 4.24 1d02B1 HIS 48 HB2 -0.02 0.01 -0.08 -0.04 3.26 3.14 1d02B1 HIS 48 HB3 0.05 0.10 0.03 -0.04 3.20 3.33 1d02B1 HIS 48 HD2 0.07 0.10 -0.03 -0.04 6.97 7.08 1d02B1 HIS 48 HE1 -0.34 -0.02 -0.06 -0.04 7.75 7.29 1d02B1 LEU 49 H -0.07 0.14 -0.47 -0.55 8.37 7.43 1d02B1 LEU 49 HA -0.14 0.23 0.72 -0.75 4.35 4.41 1d02B1 LEU 49 HB2 -0.22 0.09 -0.06 -0.04 1.64 1.42 1d02B1 LEU 49 HB3 -0.18 -0.09 0.09 -0.04 1.64 1.43 1d02B1 LEU 49 HG -0.53 -0.02 -0.39 -0.04 1.64 0.66 1d02B1 LEU 49 HD13 -1.25 0.00 -0.11 -0.04 0.93 -0.46 1d02B1 LEU 49 HD23 -0.28 0.02 -0.12 -0.04 0.89 0.46 1d02B1 LYS 50 H -0.07 0.45 -0.29 -0.55 8.42 7.96 1d02B1 LYS 50 HA -0.04 0.06 0.33 -0.75 4.32 3.92 1d02B1 LYS 50 HB2 -0.04 0.05 0.11 -0.04 1.87 1.95 1d02B1 LYS 50 HB3 -0.05 0.05 0.02 -0.04 1.79 1.76 1d02B1 LYS 50 HG2 -0.01 -0.05 -0.14 -0.04 1.46 1.22 1d02B1 LYS 50 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1d02B1 LYS 50 HD2 -0.04 0.05 -0.03 -0.04 1.69 1.63 1d02B1 LYS 50 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.52 1d02B1 LYS 50 HE2 -0.02 0.02 0.00 -0.04 2.99 2.94 1d02B1 LYS 50 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.90 1d02B1 ASN 51 H -0.08 0.20 -0.39 -0.55 8.53 7.71 1d02B1 ASN 51 HA -0.06 0.00 0.78 -0.75 4.76 4.72 1d02B1 ASN 51 HB2 -0.06 -0.01 -0.14 -0.04 2.88 2.62 1d02B1 ASN 51 HB3 -0.06 0.05 0.11 -0.04 2.79 2.85 1d02B1 ASN 51 HD21 -0.07 0.05 -0.10 -0.04 7.03 6.87 1d02B1 ASN 51 HD22 -0.06 -0.01 -0.06 -0.04 7.74 7.57 1d02B1 LEU 52 H -0.16 0.61 0.19 -0.55 8.37 8.47 1d02B1 LEU 52 HA -0.11 0.28 1.19 -0.75 4.35 4.96 1d02B1 LEU 52 HB2 -0.99 0.02 0.15 -0.04 1.64 0.78 1d02B1 LEU 52 HB3 -0.39 -0.03 -0.03 -0.04 1.64 1.15 1d02B1 LEU 52 HG -0.25 0.11 -0.23 -0.04 1.64 1.23 1d02B1 LEU 52 HD13 -0.27 -0.03 -0.04 -0.04 0.93 0.55 1d02B1 LEU 52 HD23 -0.11 0.04 -0.05 -0.04 0.89 0.73 1d02B1 TYR 53 H -0.00 0.49 0.35 -0.55 8.29 8.58 1d02B1 TYR 53 HA 0.08 0.30 1.07 -0.75 4.56 5.26 1d02B1 TYR 53 HB2 0.36 -0.02 0.01 -0.04 3.06 3.37 1d02B1 TYR 53 HB3 0.18 0.01 0.02 -0.04 2.98 3.16 1d02B1 TYR 53 HD2 0.10 0.02 -0.20 -0.04 7.15 7.03 1d02B1 TYR 53 HE2 0.02 0.04 -0.12 -0.04 6.85 6.75 1d02B1 ALA 54 H 0.09 0.06 0.13 -0.55 8.40 8.13 1d02B1 ALA 54 HA 0.11 0.09 0.35 -0.75 4.34 4.13 1d02B1 ALA 54 HB3 -0.67 0.03 0.11 -0.04 1.41 0.84 1d02B1 GLN 55 H -0.01 0.08 -0.36 -0.55 8.47 7.63 1d02B1 GLN 55 HA -0.03 0.16 0.67 -0.75 4.36 4.40 1d02B1 GLN 55 HB2 -0.02 0.02 -0.06 -0.04 2.15 2.05 1d02B1 GLN 55 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.00 1d02B1 GLN 55 HG2 -0.08 -0.03 -0.19 -0.04 2.40 2.06 1d02B1 GLN 55 HG3 -0.09 -0.01 -0.12 -0.04 2.39 2.14 1d02B1 GLN 55 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 1d02B1 GLN 55 HE22 -0.06 -0.02 -0.07 -0.04 7.69 7.51 1d02B1 VAL 56 H 0.09 0.41 -0.39 -0.55 8.24 7.80 1d02B1 VAL 56 HA 0.05 -0.02 0.43 -0.75 4.13 3.84 1d02B1 VAL 56 HB 0.11 0.09 0.11 -0.04 2.12 2.38 1d02B1 VAL 56 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.79 1d02B1 VAL 56 HG23 0.15 -0.03 0.10 -0.04 0.95 1.13 1d02B1 VAL 57 H 0.02 0.06 0.19 -0.55 8.24 7.96 1d02B1 VAL 57 HA 0.01 0.10 0.56 -0.75 4.13 4.05 1d02B1 VAL 57 HB 0.01 -0.04 0.14 -0.04 2.12 2.19 1d02B1 VAL 57 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.73 1d02B1 VAL 57 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 1d02B1 LEU 58 H 0.01 0.22 0.18 -0.55 8.37 8.24 1d02B1 LEU 58 HA 0.01 0.20 0.86 -0.75 4.35 4.66 1d02B1 LEU 58 HB2 0.01 -0.02 0.05 -0.04 1.64 1.64 1d02B1 LEU 58 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 1d02B1 LEU 58 HG 0.03 0.14 -0.25 -0.04 1.64 1.53 1d02B1 LEU 58 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.82 1d02B1 LEU 58 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 1d02B1 PRO 59 HA 0.00 0.10 0.43 -0.51 4.44 4.46 1d02B1 PRO 59 HB2 0.00 -0.13 -0.01 -0.04 2.28 2.11 1d02B1 PRO 59 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1d02B1 PRO 59 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 1d02B1 PRO 59 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 1d02B1 PRO 59 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1d02B1 PRO 59 HD3 0.01 0.28 0.17 -0.04 3.65 4.07 1d02B1 ASP 60 H 0.00 0.19 0.20 -0.55 8.40 8.24 1d02B1 ASP 60 HA 0.00 0.14 0.41 -0.75 4.63 4.43 1d02B1 ASP 60 HB2 0.00 -0.04 0.15 -0.04 2.71 2.79 1d02B1 ASP 60 HB3 0.00 0.05 -0.01 -0.04 2.70 2.70 1d02B1 ASP 61 H 0.00 0.07 -0.22 -0.55 8.40 7.71 1d02B1 ASP 61 HA 0.00 0.13 0.44 -0.75 4.63 4.46 1d02B1 ASP 61 HB2 0.00 0.06 0.09 -0.04 2.71 2.83 1d02B1 ASP 61 HB3 0.00 -0.00 0.06 -0.04 2.70 2.72 1d02B1 VAL 62 H 0.01 0.41 -0.49 -0.55 8.24 7.62 1d02B1 VAL 62 HA 0.01 0.17 0.76 -0.75 4.13 4.30 1d02B1 VAL 62 HB 0.01 0.09 0.07 -0.04 2.12 2.25 1d02B1 VAL 62 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 1d02B1 VAL 62 HG23 0.00 -0.02 -0.04 -0.04 0.95 0.86 1d02B1 ILE 63 H 0.01 0.45 -0.00 -0.55 8.25 8.15 1d02B1 ILE 63 HA 0.01 0.04 0.31 -0.75 4.18 3.78 1d02B1 ILE 63 HB 0.00 0.06 0.16 -0.04 1.89 2.07 1d02B1 ILE 63 HG12 0.01 0.10 -0.12 -0.04 1.49 1.43 1d02B1 ILE 63 HG13 0.00 -0.03 -0.04 -0.04 1.21 1.11 1d02B1 ILE 63 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.76 1d02B1 ILE 63 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 1d02B1 LYS 64 H 0.01 0.41 -0.25 -0.55 8.42 8.04 1d02B1 LYS 64 HA 0.01 0.04 0.36 -0.75 4.32 3.98 1d02B1 LYS 64 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 1d02B1 LYS 64 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 1d02B1 LYS 64 HG2 0.01 0.02 -0.12 -0.04 1.46 1.34 1d02B1 LYS 64 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 1d02B1 LYS 64 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1d02B1 LYS 64 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1d02B1 LYS 64 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1d02B1 LYS 64 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 1d02B1 GLU 65 H 0.02 0.33 -0.58 -0.55 8.60 7.82 1d02B1 GLU 65 HA 0.02 0.14 0.77 -0.75 4.29 4.47 1d02B1 GLU 65 HB2 0.01 0.05 0.06 -0.04 2.09 2.17 1d02B1 GLU 65 HB3 0.01 -0.08 0.14 -0.04 1.99 2.02 1d02B1 GLU 65 HG2 0.01 0.18 0.01 -0.04 2.34 2.50 1d02B1 GLU 65 HG3 0.01 -0.07 0.04 -0.04 2.34 2.28 1d02B1 ILE 66 H 0.03 0.40 -0.17 -0.55 8.25 7.96 1d02B1 ILE 66 HA 0.06 0.19 1.03 -0.75 4.18 4.71 1d02B1 ILE 66 HB 0.06 -0.10 0.13 -0.04 1.89 1.93 1d02B1 ILE 66 HG12 0.02 0.06 -0.02 -0.04 1.49 1.51 1d02B1 ILE 66 HG13 0.02 0.02 -0.51 -0.04 1.21 0.70 1d02B1 ILE 66 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 1d02B1 ILE 66 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.77 1d02B1 PHE 67 H 0.19 0.09 0.14 -0.55 8.34 8.21 1d02B1 PHE 67 HA 0.01 0.10 0.64 -0.75 4.62 4.63 1d02B1 PHE 67 HB2 0.00 0.01 0.07 -0.04 3.15 3.19 1d02B1 PHE 67 HB3 0.00 -0.02 0.16 -0.04 3.06 3.16 1d02B1 PHE 67 HD2 0.01 0.01 -0.02 -0.04 7.28 7.24 1d02B1 PHE 67 HE2 0.02 -0.00 -0.08 -0.04 7.38 7.29 1d02B1 PHE 67 HZ 0.03 -0.04 -0.05 -0.04 7.32 7.22 1d02B1 ASN 68 H -0.12 0.18 0.06 -0.55 8.53 8.11 1d02B1 ASN 68 HA -0.27 0.20 0.88 -0.75 4.76 4.82 1d02B1 ASN 68 HB2 -0.08 -0.03 0.16 -0.04 2.88 2.89 1d02B1 ASN 68 HB3 -0.10 0.01 0.05 -0.04 2.79 2.71 1d02B1 ASN 68 HD21 0.00 0.43 -0.00 -0.04 7.03 7.42 1d02B1 ASN 68 HD22 -0.00 -0.05 -0.02 -0.04 7.74 7.63 1d02B1 PRO 69 HA -0.33 0.02 0.43 -0.51 4.44 4.05 1d02B1 PRO 69 HB2 -0.02 0.00 -0.09 -0.04 2.28 2.13 1d02B1 PRO 69 HB3 -0.18 0.02 0.04 -0.04 2.02 1.86 1d02B1 PRO 69 HG2 -0.03 -0.00 0.04 -0.04 2.03 1.99 1d02B1 PRO 69 HG3 0.04 0.04 0.01 -0.04 2.03 2.09 1d02B1 PRO 69 HD2 -0.28 0.18 0.22 -0.04 3.68 3.76 1d02B1 PRO 69 HD3 -1.07 0.12 -0.11 -0.04 3.65 2.56 1d02B1 LEU 70 H -0.00 0.11 0.11 -0.55 8.37 8.03 1d02B1 LEU 70 HA -0.03 0.18 0.59 -0.75 4.35 4.33 1d02B1 LEU 70 HB2 0.03 -0.04 0.22 -0.04 1.64 1.81 1d02B1 LEU 70 HB3 0.00 0.00 0.18 -0.04 1.64 1.78 1d02B1 LEU 70 HG 0.01 0.02 0.07 -0.04 1.64 1.70 1d02B1 LEU 70 HD13 0.04 -0.01 0.05 -0.04 0.93 0.97 1d02B1 LEU 70 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87 1d02B1 ILE 71 H -0.04 0.63 -0.08 -0.55 8.25 8.21 1d02B1 ILE 71 HA -0.02 0.18 0.77 -0.75 4.18 4.36 1d02B1 ILE 71 HB -0.03 -0.04 -0.01 -0.04 1.89 1.77 1d02B1 ILE 71 HG12 -0.01 0.06 -0.20 -0.04 1.49 1.29 1d02B1 ILE 71 HG13 -0.08 -0.04 -0.45 -0.04 1.21 0.59 1d02B1 ILE 71 HG23 0.04 -0.01 -0.27 -0.04 0.93 0.65 1d02B1 ILE 71 HD13 0.10 0.00 -0.13 -0.04 0.88 0.81 1d02B1 ASP 72 H -0.06 0.19 0.05 -0.55 8.40 8.02 1d02B1 ASP 72 HA -0.07 0.16 0.74 -0.75 4.63 4.71 1d02B1 ASP 72 HB2 -0.05 0.06 0.04 -0.04 2.71 2.73 1d02B1 ASP 72 HB3 -0.07 0.02 0.16 -0.04 2.70 2.77 1d02B1 LEU 73 H -0.11 0.33 0.13 -0.55 8.37 8.17 1d02B1 LEU 73 HA -0.34 0.04 0.35 -0.75 4.35 3.65 1d02B1 LEU 73 HB2 -0.12 -0.01 0.09 -0.04 1.64 1.56 1d02B1 LEU 73 HB3 -0.20 0.22 0.03 -0.04 1.64 1.65 1d02B1 LEU 73 HG -0.12 0.04 0.03 -0.04 1.64 1.55 1d02B1 LEU 73 HD13 -0.03 0.05 0.07 -0.04 0.93 0.98 1d02B1 LEU 73 HD23 -0.38 -0.02 -0.03 -0.04 0.89 0.42 1d02B1 SER 74 H -0.10 0.03 -0.30 -0.55 8.46 7.54 1d02B1 SER 74 HA -0.10 0.13 0.27 -0.75 4.49 4.04 1d02B1 SER 74 HB2 -0.06 0.04 0.07 -0.04 3.95 3.97 1d02B1 SER 74 HB3 -0.06 -0.02 0.06 -0.04 3.93 3.86 1d02B1 THR 75 H -0.13 0.26 -0.48 -0.55 8.28 7.38 1d02B1 THR 75 HA -0.10 0.24 0.85 -0.75 4.39 4.63 1d02B1 THR 75 HB -0.07 -0.01 0.14 -0.04 4.32 4.33 1d02B1 THR 75 HG23 -0.06 -0.02 -0.18 -0.04 1.22 0.92 1d02B1 THR 76 H -0.25 0.32 -0.17 -0.55 8.28 7.63 1d02B1 THR 76 HA -0.24 0.08 0.69 -0.75 4.39 4.17 1d02B1 THR 76 HB -0.67 0.05 0.14 -0.04 4.32 3.80 1d02B1 THR 76 HG23 -1.18 -0.02 -0.19 -0.04 1.22 -0.22 1d02B1 GLN 77 H -0.18 0.19 0.12 -0.55 8.47 8.05 1d02B1 GLN 77 HA -0.14 0.09 1.01 -0.75 4.36 4.56 1d02B1 GLN 77 HB2 -0.03 -0.03 0.13 -0.04 2.15 2.18 1d02B1 GLN 77 HB3 -0.03 0.11 -0.16 -0.04 2.02 1.90 1d02B1 GLN 77 HG2 -0.09 0.04 -0.26 -0.04 2.40 2.06 1d02B1 GLN 77 HG3 -0.09 0.07 -0.26 -0.04 2.39 2.06 1d02B1 GLN 77 HE21 -0.05 -0.02 -0.05 -0.04 6.97 6.81 1d02B1 GLN 77 HE22 -0.06 0.06 -0.07 -0.04 7.69 7.58 1d02B1 TRP 78 H 0.03 0.07 0.22 -0.55 7.97 7.74 1d02B1 TRP 78 HA 0.02 0.21 0.91 -0.75 4.62 5.01 1d02B1 TRP 78 HB2 0.13 -0.21 0.17 -0.04 3.23 3.27 1d02B1 TRP 78 HB3 0.20 0.08 0.04 -0.04 3.23 3.50 1d02B1 TRP 78 HD1 0.03 0.23 -0.05 -0.04 7.22 7.38 1d02B1 TRP 78 HE1 0.02 0.00 -0.07 -0.04 10.20 10.11 1d02B1 TRP 78 HE3 0.09 -0.05 -0.15 -0.04 7.59 7.44 1d02B1 TRP 78 HZ2 0.01 -0.02 -0.06 -0.04 7.44 7.33 1d02B1 TRP 78 HZ3 0.01 0.08 -0.03 -0.04 7.13 7.15 1d02B1 TRP 78 HH2 -0.02 0.03 -0.02 -0.04 7.19 7.14 1d02B1 GLY 79 H 0.14 0.22 0.11 -0.55 8.43 8.36 1d02B1 GLY 79 HA2 -0.51 -0.01 0.60 -0.51 4.01 3.58 1d02B1 GLY 79 HA3 -0.14 0.23 0.23 -0.51 4.01 3.81 1d02B1 VAL 80 H -0.09 0.63 0.16 -0.55 8.24 8.40 1d02B1 VAL 80 HA 0.04 0.18 0.88 -0.75 4.13 4.47 1d02B1 VAL 80 HB 0.04 -0.05 -0.03 -0.04 2.12 2.04 1d02B1 VAL 80 HG13 0.08 -0.00 -0.20 -0.04 0.97 0.80 1d02B1 VAL 80 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.79 1d02B1 SER 81 H 0.03 0.16 -0.03 -0.55 8.46 8.07 1d02B1 SER 81 HA 0.02 0.29 0.77 -0.75 4.49 4.81 1d02B1 SER 81 HB2 0.03 0.02 -0.17 -0.04 3.95 3.80 1d02B1 SER 81 HB3 0.04 -0.08 0.10 -0.04 3.93 3.94 1d02B1 PRO 82 HA 0.06 -0.00 0.53 -0.51 4.44 4.52 1d02B1 PRO 82 HB2 0.14 0.03 0.02 -0.04 2.28 2.42 1d02B1 PRO 82 HB3 0.08 0.11 0.20 -0.04 2.02 2.36 1d02B1 PRO 82 HG2 -0.13 0.03 -0.02 -0.04 2.03 1.86 1d02B1 PRO 82 HG3 -0.02 0.01 -0.04 -0.04 2.03 1.94 1d02B1 PRO 82 HD2 0.05 0.24 0.05 -0.04 3.68 3.97 1d02B1 PRO 82 HD3 -0.04 0.13 -0.29 -0.04 3.65 3.41 1d02B1 ALA 83 H 0.07 0.21 0.40 -0.55 8.40 8.54 1d02B1 ALA 83 HA 0.20 0.06 0.52 -0.75 4.34 4.37 1d02B1 ALA 83 HB3 0.25 -0.03 0.12 -0.04 1.41 1.71 1d02B1 PHE 84 H -0.05 0.40 0.03 -0.55 8.34 8.16 1d02B1 PHE 84 HA 0.22 0.22 0.57 -0.75 4.62 4.87 1d02B1 PHE 84 HB2 0.05 0.08 0.14 -0.04 3.15 3.38 1d02B1 PHE 84 HB3 0.11 -0.00 -0.23 -0.04 3.06 2.89 1d02B1 PHE 84 HD2 -0.09 -0.02 -0.36 -0.04 7.28 6.77 1d02B1 PHE 84 HE2 -0.11 0.10 -0.19 -0.04 7.38 7.13 1d02B1 PHE 84 HZ -0.47 0.07 -0.12 -0.04 7.32 6.76 1d02B1 ALA 85 H 0.32 0.50 0.36 -0.55 8.40 9.03 1d02B1 ALA 85 HA -0.13 0.25 0.70 -0.75 4.34 4.41 1d02B1 ALA 85 HB3 -0.00 -0.00 -0.03 -0.04 1.41 1.33 1d02B1 ILE 86 H -0.11 0.74 0.31 -0.55 8.25 8.64 1d02B1 ILE 86 HA -0.10 0.23 1.07 -0.75 4.18 4.63 1d02B1 ILE 86 HB -0.05 0.01 0.12 -0.04 1.89 1.93 1d02B1 ILE 86 HG12 -0.20 0.01 -0.08 -0.04 1.49 1.17 1d02B1 ILE 86 HG13 0.02 -0.09 -0.35 -0.04 1.21 0.75 1d02B1 ILE 86 HG23 -0.25 0.00 -0.20 -0.04 0.93 0.44 1d02B1 ILE 86 HD13 -0.96 -0.01 -0.13 -0.04 0.88 -0.25 1d02B1 GLU 87 H -0.26 0.57 0.30 -0.55 8.60 8.67 1d02B1 GLU 87 HA -0.08 0.38 1.21 -0.75 4.29 5.04 1d02B1 GLU 87 HB2 0.04 -0.04 -0.12 -0.04 2.09 1.94 1d02B1 GLU 87 HB3 -0.18 -0.07 0.03 -0.04 1.99 1.73 1d02B1 GLU 87 HG2 -0.05 -0.11 -0.74 -0.04 2.34 1.39 1d02B1 GLU 87 HG3 0.00 0.23 -0.25 -0.04 2.34 2.28 1d02B1 ASN 88 H -0.05 0.74 0.26 -0.55 8.53 8.93 1d02B1 ASN 88 HA -0.39 0.09 0.69 -0.75 4.76 4.39 1d02B1 ASN 88 HB2 0.03 0.05 0.09 -0.04 2.88 3.00 1d02B1 ASN 88 HB3 -0.08 0.08 0.34 -0.04 2.79 3.08 1d02B1 ASN 88 HD21 -0.16 -0.05 -0.03 -0.04 7.03 6.75 1d02B1 ASN 88 HD22 -0.03 0.11 -0.17 -0.04 7.74 7.61 1d02B1 THR 89 H -0.29 0.81 0.24 -0.55 8.28 8.49 1d02B1 THR 89 HA -0.20 0.08 0.36 -0.75 4.39 3.88 1d02B1 THR 89 HB -0.09 -0.03 0.12 -0.04 4.32 4.29 1d02B1 THR 89 HG23 -0.07 0.02 -0.02 -0.04 1.22 1.10 1d02B1 GLU 90 H -0.30 0.01 -0.32 -0.55 8.60 7.44 1d02B1 GLU 90 HA -0.24 0.17 0.73 -0.75 4.29 4.20 1d02B1 GLU 90 HB2 -0.20 -0.04 0.09 -0.04 2.09 1.90 1d02B1 GLU 90 HB3 -0.14 0.03 0.01 -0.04 1.99 1.85 1d02B1 GLU 90 HG2 -0.13 0.04 0.01 -0.04 2.34 2.22 1d02B1 GLU 90 HG3 -0.20 -0.05 0.01 -0.04 2.34 2.05 1d02B1 THR 91 H -0.23 0.03 -0.00 -0.55 8.28 7.53 1d02B1 THR 91 HA -0.06 0.16 0.74 -0.75 4.39 4.47 1d02B1 THR 91 HB -0.02 0.05 0.13 -0.04 4.32 4.43 1d02B1 THR 91 HG23 -0.07 -0.05 0.07 -0.04 1.22 1.13 1d02B1 HIS 92 H -0.32 0.33 0.02 -0.55 8.41 7.89 1d02B1 HIS 92 HA -0.00 -0.03 0.27 -0.75 4.63 4.11 1d02B1 HIS 92 HB2 0.01 0.24 0.07 -0.04 3.26 3.54 1d02B1 HIS 92 HB3 0.02 -0.06 0.16 -0.04 3.20 3.29 1d02B1 HIS 92 HD2 -0.01 0.04 -0.25 -0.04 6.97 6.71 1d02B1 HIS 92 HE1 0.00 -0.08 0.02 -0.04 7.75 7.65 1d02B1 LYS 93 H -0.01 -0.05 -0.23 -0.55 8.42 7.57 1d02B1 LYS 93 HA 0.03 0.39 0.76 -0.75 4.32 4.74 1d02B1 LYS 93 HB2 0.01 -0.07 0.17 -0.04 1.87 1.94 1d02B1 LYS 93 HB3 0.03 0.04 0.05 -0.04 1.79 1.87 1d02B1 LYS 93 HG2 0.04 0.09 0.06 -0.04 1.46 1.61 1d02B1 LYS 93 HG3 0.03 -0.06 -0.07 -0.04 1.46 1.32 1d02B1 LYS 93 HD2 0.02 -0.03 -0.27 -0.04 1.69 1.38 1d02B1 LYS 93 HD3 0.05 0.11 -0.03 -0.04 1.68 1.77 1d02B1 LYS 93 HE2 0.04 0.14 0.06 -0.04 2.99 3.20 1d02B1 LYS 93 HE3 0.03 -0.12 -0.01 -0.04 2.99 2.85 1d02B1 ILE 94 H -0.05 0.66 0.40 -0.55 8.25 8.72 1d02B1 ILE 94 HA -0.16 0.22 1.12 -0.75 4.18 4.61 1d02B1 ILE 94 HB -0.43 -0.01 0.03 -0.04 1.89 1.44 1d02B1 ILE 94 HG12 -0.09 -0.10 -0.24 -0.04 1.49 1.02 1d02B1 ILE 94 HG13 -0.06 0.14 -0.60 -0.04 1.21 0.65 1d02B1 ILE 94 HG23 -0.92 -0.05 -0.32 -0.04 0.93 -0.41 1d02B1 ILE 94 HD13 -0.20 -0.01 -0.12 -0.04 0.88 0.51 1d02B1 LEU 95 H -0.19 0.61 0.31 -0.55 8.37 8.55 1d02B1 LEU 95 HA -0.03 0.27 0.82 -0.75 4.35 4.65 1d02B1 LEU 95 HB2 0.07 0.07 -0.07 -0.04 1.64 1.67 1d02B1 LEU 95 HB3 0.06 -0.10 0.14 -0.04 1.64 1.70 1d02B1 LEU 95 HG 0.19 -0.03 -0.39 -0.04 1.64 1.38 1d02B1 LEU 95 HD13 0.12 0.06 -0.26 -0.04 0.93 0.81 1d02B1 LEU 95 HD23 0.22 -0.03 -0.17 -0.04 0.89 0.87 1d02B1 PHE 96 H 0.14 0.47 0.27 -0.55 8.34 8.67 1d02B1 PHE 96 HA -0.13 0.10 0.94 -0.75 4.62 4.77 1d02B1 PHE 96 HB2 -0.06 0.08 0.17 -0.04 3.15 3.30 1d02B1 PHE 96 HB3 -0.14 -0.04 0.09 -0.04 3.06 2.93 1d02B1 PHE 96 HD2 -0.22 0.09 0.04 -0.04 7.28 7.14 1d02B1 PHE 96 HE2 -0.23 -0.03 -0.08 -0.04 7.38 7.00 1d02B1 PHE 96 HZ -0.42 0.03 -0.14 -0.04 7.32 6.75 1d02B1 GLY 97 H -0.35 0.74 0.40 -0.55 8.43 8.67 1d02B1 GLY 97 HA2 -0.15 0.22 1.17 -0.51 4.01 4.74 1d02B1 GLY 97 HA3 -1.68 -0.01 0.29 -0.51 4.01 2.10 1d02B1 GLU 98 H -0.09 0.65 0.47 -0.55 8.60 9.08 1d02B1 GLU 98 HA 0.02 0.01 0.98 -0.75 4.29 4.55 1d02B1 GLU 98 HB2 -0.01 0.00 0.04 -0.04 2.09 2.08 1d02B1 GLU 98 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 1d02B1 GLU 98 HG2 0.00 0.02 -0.28 -0.04 2.34 2.04 1d02B1 GLU 98 HG3 -0.03 0.04 -0.04 -0.04 2.34 2.26 1d02B1 ILE 99 H 0.08 0.26 0.20 -0.55 8.25 8.24 1d02B1 ILE 99 HA -0.00 0.39 1.03 -0.75 4.18 4.84 1d02B1 ILE 99 HB 0.13 -0.02 0.16 -0.04 1.89 2.12 1d02B1 ILE 99 HG12 0.02 0.09 -0.06 -0.04 1.49 1.50 1d02B1 ILE 99 HG13 0.30 -0.08 -0.43 -0.04 1.21 0.96 1d02B1 ILE 99 HG23 0.09 -0.01 -0.14 -0.04 0.93 0.83 1d02B1 ILE 99 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.71 1d02B1 LYS 100 H -0.10 0.71 0.27 -0.55 8.42 8.74 1d02B1 LYS 100 HA 0.08 0.15 0.99 -0.75 4.32 4.78 1d02B1 LYS 100 HB2 -0.25 0.02 0.09 -0.04 1.87 1.69 1d02B1 LYS 100 HB3 0.26 -0.03 0.01 -0.04 1.79 1.99 1d02B1 LYS 100 HG2 -0.03 -0.07 -0.29 -0.04 1.46 1.03 1d02B1 LYS 100 HG3 0.10 0.05 -0.03 -0.04 1.46 1.54 1d02B1 LYS 100 HD2 0.19 -0.06 -0.00 -0.04 1.69 1.77 1d02B1 LYS 100 HD3 0.11 0.06 0.10 -0.04 1.68 1.91 1d02B1 LYS 100 HE2 0.08 -0.04 -0.07 -0.04 2.99 2.92 1d02B1 LYS 100 HE3 0.08 0.01 -0.03 -0.04 2.99 3.02 1d02B1 ARG 101 H 0.09 0.22 0.15 -0.55 8.46 8.38 1d02B1 ARG 101 HA 0.10 0.27 0.92 -0.75 4.34 4.87 1d02B1 ARG 101 HB2 0.06 0.00 0.07 -0.04 1.90 1.99 1d02B1 ARG 101 HB3 0.05 -0.03 -0.04 -0.04 1.80 1.74 1d02B1 ARG 101 HG2 0.07 -0.00 -0.15 -0.04 1.67 1.54 1d02B1 ARG 101 HG3 0.08 0.02 -0.10 -0.04 1.67 1.62 1d02B1 ARG 101 HD2 0.06 0.02 -0.01 -0.04 3.22 3.24 1d02B1 ARG 101 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.16 1d02B1 GLN 102 H 0.06 0.54 0.38 -0.55 8.47 8.89 1d02B1 GLN 102 HA 0.05 0.06 0.61 -0.75 4.36 4.33 1d02B1 GLN 102 HB2 0.11 0.05 -0.35 -0.04 2.15 1.92 1d02B1 GLN 102 HB3 0.01 0.02 -0.04 -0.04 2.02 1.97 1d02B1 GLN 102 HG2 0.01 0.22 0.00 -0.04 2.40 2.59 1d02B1 GLN 102 HG3 0.06 -0.06 0.14 -0.04 2.39 2.49 1d02B1 GLN 102 HE21 0.38 -0.10 -0.38 -0.04 6.97 6.83 1d02B1 GLN 102 HE22 -0.03 0.19 -0.14 -0.04 7.69 7.66 1d02B1 ASP 103 H 0.03 0.13 0.17 -0.55 8.40 8.17 1d02B1 ASP 103 HA 0.01 -0.05 0.62 -0.75 4.63 4.45 1d02B1 ASP 103 HB2 0.02 0.04 0.15 -0.04 2.71 2.89 1d02B1 ASP 103 HB3 0.02 0.04 0.22 -0.04 2.70 2.95 1d02B1 GLY 104 H 0.03 0.26 0.14 -0.55 8.43 8.31 1d02B1 GLY 104 HA2 0.04 0.09 0.35 -0.51 4.01 3.99 1d02B1 GLY 104 HA3 0.01 0.10 -0.05 -0.51 4.01 3.57 1d02B1 TRP 105 H 0.24 0.12 0.06 -0.55 7.97 7.85 1d02B1 TRP 105 HA -0.03 0.10 0.54 -0.75 4.62 4.47 1d02B1 TRP 105 HB2 -0.03 0.03 0.13 -0.04 3.23 3.32 1d02B1 TRP 105 HB3 -0.04 -0.09 0.25 -0.04 3.23 3.31 1d02B1 TRP 105 HD1 -0.02 0.13 -0.25 -0.04 7.22 7.04 1d02B1 TRP 105 HE1 -0.02 0.06 -0.06 -0.04 10.20 10.14 1d02B1 TRP 105 HE3 -0.04 -0.09 0.09 -0.04 7.59 7.50 1d02B1 TRP 105 HZ2 -0.02 0.02 0.00 -0.04 7.44 7.41 1d02B1 TRP 105 HZ3 -0.03 0.00 0.01 -0.04 7.13 7.07 1d02B1 TRP 105 HH2 -0.02 0.03 0.00 -0.04 7.19 7.16 1d02B1 VAL 106 H 0.14 0.22 0.13 -0.55 8.24 8.18 1d02B1 VAL 106 HA -0.23 0.23 0.68 -0.75 4.13 4.06 1d02B1 VAL 106 HB -0.07 -0.10 0.14 -0.04 2.12 2.05 1d02B1 VAL 106 HG13 -0.06 0.00 -0.40 -0.04 0.97 0.46 1d02B1 VAL 106 HG23 0.00 0.06 -0.10 -0.04 0.95 0.88 1d02B1 GLU 107 H -0.08 0.14 0.12 -0.55 8.60 8.24 1d02B1 GLU 107 HA -0.02 0.03 0.43 -0.75 4.29 3.97 1d02B1 GLU 107 HB2 -0.03 0.00 0.12 -0.04 2.09 2.14 1d02B1 GLU 107 HB3 -0.02 0.03 0.04 -0.04 1.99 2.00 1d02B1 GLU 107 HG2 -0.04 0.04 0.05 -0.04 2.34 2.35 1d02B1 GLU 107 HG3 -0.07 0.01 0.08 -0.04 2.34 2.31 1d02B1 GLY 108 H 0.04 0.13 0.21 -0.55 8.43 8.26 1d02B1 GLY 108 HA2 0.03 -0.00 0.36 -0.51 4.01 3.89 1d02B1 GLY 108 HA3 0.02 0.10 0.50 -0.51 4.01 4.13 1d02B1 LYS 109 H 0.12 0.36 -0.14 -0.55 8.42 8.20 1d02B1 LYS 109 HA 0.07 0.17 1.00 -0.75 4.32 4.80 1d02B1 LYS 109 HB2 0.25 -0.01 0.07 -0.04 1.87 2.13 1d02B1 LYS 109 HB3 0.12 -0.03 0.09 -0.04 1.79 1.93 1d02B1 LYS 109 HG2 0.06 0.15 -0.34 -0.04 1.46 1.30 1d02B1 LYS 109 HG3 0.08 0.00 0.02 -0.04 1.46 1.52 1d02B1 LYS 109 HD2 0.04 -0.07 0.05 -0.04 1.69 1.68 1d02B1 LYS 109 HD3 0.04 0.14 -0.11 -0.04 1.68 1.71 1d02B1 LYS 109 HE2 0.02 0.05 -0.05 -0.04 2.99 2.98 1d02B1 LYS 109 HE3 0.03 -0.06 0.02 -0.04 2.99 2.94 1d02B1 ASP 110 H 0.03 0.11 0.18 -0.55 8.40 8.17 1d02B1 ASP 110 HA -0.02 0.20 0.59 -0.75 4.63 4.65 1d02B1 ASP 110 HB2 -0.02 0.09 0.13 -0.04 2.71 2.87 1d02B1 ASP 110 HB3 -0.04 -0.08 0.12 -0.04 2.70 2.65 1d02B1 PRO 111 HA -1.53 0.07 0.42 -0.51 4.44 2.90 1d02B1 PRO 111 HB2 -0.60 0.03 0.05 -0.04 2.28 1.72 1d02B1 PRO 111 HB3 -1.56 0.05 0.10 -0.04 2.02 0.57 1d02B1 PRO 111 HG2 -0.47 0.08 0.09 -0.04 2.03 1.69 1d02B1 PRO 111 HG3 -0.98 0.09 0.08 -0.04 2.03 1.18 1d02B1 PRO 111 HD2 -0.24 0.09 0.22 -0.04 3.68 3.71 1d02B1 PRO 111 HD3 -0.14 0.20 0.26 -0.04 3.65 3.94 1d02B1 SER 112 H -0.21 0.11 -0.37 -0.55 8.46 7.44 1d02B1 SER 112 HA -0.13 0.10 0.35 -0.75 4.49 4.05 1d02B1 SER 112 HB2 -0.06 0.04 0.05 -0.04 3.95 3.94 1d02B1 SER 112 HB3 -0.10 0.04 0.06 -0.04 3.93 3.88 1d02B1 ALA 113 H -0.06 0.56 -0.42 -0.55 8.40 7.93 1d02B1 ALA 113 HA 0.00 0.05 0.38 -0.75 4.34 4.03 1d02B1 ALA 113 HB3 0.06 -0.00 0.02 -0.04 1.41 1.45 1d02B1 GLY 114 H -0.02 0.56 -0.47 -0.55 8.43 7.96 1d02B1 GLY 114 HA2 0.05 0.13 0.67 -0.51 4.01 4.35 1d02B1 GLY 114 HA3 0.12 -0.10 0.33 -0.51 4.01 3.86 1d02B1 ARG 115 H -0.01 0.45 -0.28 -0.55 8.46 8.07 1d02B1 ARG 115 HA 0.00 0.11 0.37 -0.75 4.34 4.07 1d02B1 ARG 115 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.94 1d02B1 ARG 115 HB3 -0.04 -0.04 0.12 -0.04 1.80 1.80 1d02B1 ARG 115 HG2 -0.00 0.10 0.02 -0.04 1.67 1.75 1d02B1 ARG 115 HG3 0.01 -0.07 -0.31 -0.04 1.67 1.26 1d02B1 ARG 115 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1d02B1 ARG 115 HD3 -0.03 -0.02 0.05 -0.04 3.22 3.19 1d02B1 GLY 116 H 0.04 0.03 -0.47 -0.55 8.43 7.48 1d02B1 GLY 116 HA2 0.07 0.01 0.33 -0.51 4.01 3.91 1d02B1 GLY 116 HA3 0.07 -0.03 0.24 -0.51 4.01 3.79 1d02B1 ASN 117 H 0.12 0.06 0.20 -0.55 8.53 8.37 1d02B1 ASN 117 HA 0.37 0.24 0.90 -0.75 4.76 5.52 1d02B1 ASN 117 HB2 0.07 -0.02 0.16 -0.04 2.88 3.05 1d02B1 ASN 117 HB3 0.12 0.17 -0.10 -0.04 2.79 2.95 1d02B1 ASN 117 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 1d02B1 ASN 117 HD22 0.04 0.03 -0.01 -0.04 7.74 7.77 1d02B1 ALA 118 H 0.18 0.09 0.12 -0.55 8.40 8.24 1d02B1 ALA 118 HA 0.08 0.14 0.42 -0.75 4.34 4.22 1d02B1 ALA 118 HB3 0.10 0.03 0.12 -0.04 1.41 1.62 1d02B1 HIS 119 H 0.54 0.09 -0.38 -0.55 8.41 8.11 1d02B1 HIS 119 HA 0.22 0.06 0.32 -0.75 4.63 4.47 1d02B1 HIS 119 HB2 0.50 0.04 -0.01 -0.04 3.26 3.74 1d02B1 HIS 119 HB3 0.25 -0.00 -0.04 -0.04 3.20 3.36 1d02B1 HIS 119 HD2 0.05 0.02 -0.17 -0.04 6.97 6.83 1d02B1 HIS 119 HE1 0.09 0.22 0.10 -0.04 7.75 8.12 1d02B1 GLU 120 H -0.14 0.44 -0.53 -0.55 8.60 7.82 1d02B1 GLU 120 HA -0.00 0.06 0.40 -0.75 4.29 3.99 1d02B1 GLU 120 HB2 -0.06 0.09 0.05 -0.04 2.09 2.14 1d02B1 GLU 120 HB3 -0.16 -0.02 0.01 -0.04 1.99 1.79 1d02B1 GLU 120 HG2 0.10 -0.01 0.02 -0.04 2.34 2.41 1d02B1 GLU 120 HG3 -0.21 -0.06 0.06 -0.04 2.34 2.09 1d02B1 ARG 121 H 0.05 0.59 -0.27 -0.55 8.46 8.27 1d02B1 ARG 121 HA -0.02 0.05 0.37 -0.75 4.34 3.98 1d02B1 ARG 121 HB2 0.06 0.03 0.06 -0.04 1.90 2.01 1d02B1 ARG 121 HB3 0.02 -0.02 0.04 -0.04 1.80 1.79 1d02B1 ARG 121 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 1d02B1 ARG 121 HG3 0.04 0.09 0.17 -0.04 1.67 1.93 1d02B1 ARG 121 HD2 0.03 -0.03 0.05 -0.04 3.22 3.22 1d02B1 ARG 121 HD3 0.05 -0.02 0.07 -0.04 3.22 3.29 1d02B1 SER 122 H 0.13 0.42 -0.38 -0.55 8.46 8.09 1d02B1 SER 122 HA 0.01 0.03 0.35 -0.75 4.49 4.12 1d02B1 SER 122 HB2 0.11 -0.04 0.02 -0.04 3.95 4.00 1d02B1 SER 122 HB3 0.13 -0.06 0.05 -0.04 3.93 4.00 1d02B1 CYS 123 H -0.01 0.55 -0.47 -0.55 8.50 8.02 1d02B1 CYS 123 HA 0.25 0.07 0.30 -0.75 4.58 4.44 1d02B1 CYS 123 HB2 -0.25 0.17 0.06 -0.04 2.97 2.92 1d02B1 CYS 123 HB3 -0.24 -0.04 0.08 -0.04 2.97 2.74 1d02B1 LYS 124 H -0.07 0.51 -0.50 -0.55 8.42 7.80 1d02B1 LYS 124 HA -0.08 0.02 0.42 -0.75 4.32 3.93 1d02B1 LYS 124 HB2 -0.07 -0.06 0.07 -0.04 1.87 1.77 1d02B1 LYS 124 HB3 -0.06 0.05 0.12 -0.04 1.79 1.86 1d02B1 LYS 124 HG2 -0.10 0.08 0.02 -0.04 1.46 1.41 1d02B1 LYS 124 HG3 -0.14 -0.03 -0.25 -0.04 1.46 1.00 1d02B1 LYS 124 HD2 -0.03 0.04 0.01 -0.04 1.69 1.67 1d02B1 LYS 124 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 1d02B1 LYS 124 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.85 1d02B1 LYS 124 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1d02B1 LEU 125 H -0.31 0.44 -0.36 -0.55 8.37 7.59 1d02B1 LEU 125 HA -0.57 0.02 0.30 -0.75 4.35 3.34 1d02B1 LEU 125 HB2 -1.56 0.07 -0.04 -0.04 1.64 0.07 1d02B1 LEU 125 HB3 -1.86 0.00 -0.02 -0.04 1.64 -0.28 1d02B1 LEU 125 HG -0.42 0.07 0.03 -0.04 1.64 1.28 1d02B1 LEU 125 HD13 -0.47 -0.01 -0.10 -0.04 0.93 0.30 1d02B1 LEU 125 HD23 -0.52 -0.01 -0.12 -0.04 0.89 0.20 1d02B1 PHE 126 H -0.04 0.48 -0.46 -0.55 8.34 7.77 1d02B1 PHE 126 HA -0.05 0.15 0.63 -0.75 4.62 4.59 1d02B1 PHE 126 HB2 -0.17 0.13 0.05 -0.04 3.15 3.13 1d02B1 PHE 126 HB3 -0.11 -0.04 0.07 -0.04 3.06 2.94 1d02B1 PHE 126 HD2 -0.15 -0.01 0.02 -0.04 7.28 7.11 1d02B1 PHE 126 HE2 -0.16 -0.01 -0.09 -0.04 7.38 7.07 1d02B1 PHE 126 HZ -1.48 0.00 -0.12 -0.04 7.32 5.68 1d02B1 THR 127 H -0.07 0.40 -0.27 -0.55 8.28 7.78 1d02B1 THR 127 HA -0.01 0.11 0.46 -0.75 4.39 4.19 1d02B1 THR 127 HB -0.03 -0.10 0.11 -0.04 4.32 4.26 1d02B1 THR 127 HG23 -0.05 0.02 0.10 -0.04 1.22 1.25 1d02B1 PRO 128 HA 0.01 0.14 0.44 -0.51 4.44 4.52 1d02B1 PRO 128 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 1d02B1 PRO 128 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 1d02B1 PRO 128 HG2 0.00 -0.05 0.13 -0.04 2.03 2.07 1d02B1 PRO 128 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 1d02B1 PRO 128 HD2 -0.01 0.05 0.27 -0.04 3.68 3.94 1d02B1 PRO 128 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 1d02B1 GLY 129 H 0.00 0.10 -0.21 -0.55 8.43 7.77 1d02B1 GLY 129 HA2 0.03 0.10 0.39 -0.51 4.01 4.02 1d02B1 GLY 129 HA3 0.03 0.05 0.26 -0.51 4.01 3.84 1d02B1 LEU 130 H -0.03 0.14 -0.17 -0.55 8.37 7.76 1d02B1 LEU 130 HA 0.02 0.05 0.54 -0.75 4.35 4.20 1d02B1 LEU 130 HB2 -0.20 0.17 0.06 -0.04 1.64 1.63 1d02B1 LEU 130 HB3 -0.37 -0.01 -0.02 -0.04 1.64 1.19 1d02B1 LEU 130 HG 0.02 -0.09 -0.03 -0.04 1.64 1.50 1d02B1 LEU 130 HD13 -0.06 0.06 -0.12 -0.04 0.93 0.76 1d02B1 LEU 130 HD23 0.09 0.00 -0.07 -0.04 0.89 0.88 1d02B1 LEU 131 H -0.06 0.54 -0.23 -0.55 8.37 8.07 1d02B1 LEU 131 HA -0.04 0.05 0.44 -0.75 4.35 4.04 1d02B1 LEU 131 HB2 -0.00 0.03 0.10 -0.04 1.64 1.72 1d02B1 LEU 131 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 1d02B1 LEU 131 HG -0.06 0.15 -0.08 -0.04 1.64 1.61 1d02B1 LEU 131 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 1d02B1 LEU 131 HD23 0.02 -0.03 0.06 -0.04 0.89 0.90 1d02B1 LYS 132 H 0.02 0.50 -0.17 -0.55 8.42 8.22 1d02B1 LYS 132 HA 0.05 0.05 0.43 -0.75 4.32 4.08 1d02B1 LYS 132 HB2 0.03 0.10 0.18 -0.04 1.87 2.15 1d02B1 LYS 132 HB3 0.04 -0.04 -0.00 -0.04 1.79 1.74 1d02B1 LYS 132 HG2 0.03 -0.03 0.05 -0.04 1.46 1.47 1d02B1 LYS 132 HG3 0.03 0.09 0.09 -0.04 1.46 1.63 1d02B1 LYS 132 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.64 1d02B1 LYS 132 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 1d02B1 LYS 132 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 1d02B1 LYS 132 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1d02B1 ALA 133 H 0.06 0.42 -0.15 -0.55 8.40 8.18 1d02B1 ALA 133 HA 0.05 0.03 0.44 -0.75 4.34 4.10 1d02B1 ALA 133 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 1d02B1 TYR 134 H 0.29 0.69 -0.11 -0.55 8.29 8.61 1d02B1 TYR 134 HA -0.04 -0.04 0.43 -0.75 4.56 4.16 1d02B1 TYR 134 HB2 0.06 0.16 0.20 -0.04 3.06 3.44 1d02B1 TYR 134 HB3 0.15 0.02 -0.00 -0.04 2.98 3.11 1d02B1 TYR 134 HD2 0.07 0.07 -0.06 -0.04 7.15 7.19 1d02B1 TYR 134 HE2 -0.04 -0.05 -0.08 -0.04 6.85 6.64 1d02B1 ARG 135 H 0.16 0.63 -0.06 -0.55 8.46 8.63 1d02B1 ARG 135 HA 0.12 0.03 0.48 -0.75 4.34 4.21 1d02B1 ARG 135 HB2 0.07 0.02 0.15 -0.04 1.90 2.10 1d02B1 ARG 135 HB3 0.06 -0.06 -0.04 -0.04 1.80 1.72 1d02B1 ARG 135 HG2 0.07 0.11 0.14 -0.04 1.67 1.95 1d02B1 ARG 135 HG3 0.08 0.09 0.13 -0.04 1.67 1.92 1d02B1 ARG 135 HD2 0.04 -0.10 -0.01 -0.04 3.22 3.10 1d02B1 ARG 135 HD3 0.04 -0.00 0.08 -0.04 3.22 3.29 1d02B1 THR 136 H 0.08 0.51 -0.20 -0.55 8.28 8.12 1d02B1 THR 136 HA 0.05 0.01 0.39 -0.75 4.39 4.09 1d02B1 THR 136 HB 0.04 0.07 0.19 -0.04 4.32 4.58 1d02B1 THR 136 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.08 1d02B1 ILE 137 H 0.06 0.54 -0.05 -0.55 8.25 8.25 1d02B1 ILE 137 HA 0.07 0.05 0.47 -0.75 4.18 4.02 1d02B1 ILE 137 HB -0.00 0.02 0.16 -0.04 1.89 2.03 1d02B1 ILE 137 HG12 0.02 -0.04 0.03 -0.04 1.49 1.47 1d02B1 ILE 137 HG13 0.01 0.03 0.09 -0.04 1.21 1.30 1d02B1 ILE 137 HG23 0.16 -0.03 -0.11 -0.04 0.93 0.90 1d02B1 ILE 137 HD13 -0.09 -0.01 -0.05 -0.04 0.88 0.68 1d02B1 GLY 138 H 0.19 0.65 0.10 -0.55 8.43 8.82 1d02B1 GLY 138 HA2 0.06 -0.04 0.48 -0.51 4.01 4.01 1d02B1 GLY 138 HA3 0.13 0.17 0.47 -0.51 4.01 4.27 1d02B1 GLY 139 H 0.08 0.38 -0.36 -0.55 8.43 8.00 1d02B1 GLY 139 HA2 0.06 0.03 0.29 -0.51 4.01 3.88 1d02B1 GLY 139 HA3 0.05 0.10 0.55 -0.51 4.01 4.20 1d02B1 ILE 140 H 0.07 0.13 -0.15 -0.55 8.25 7.76 1d02B1 ILE 140 HA 0.06 0.14 0.80 -0.75 4.18 4.42 1d02B1 ILE 140 HB 0.05 -0.04 0.13 -0.04 1.89 1.99 1d02B1 ILE 140 HG12 0.07 0.22 -0.10 -0.04 1.49 1.64 1d02B1 ILE 140 HG13 0.05 0.02 -0.19 -0.04 1.21 1.05 1d02B1 ILE 140 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.74 1d02B1 ILE 140 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.72 1d02B1 ASN 141 H 0.05 0.22 0.15 -0.55 8.53 8.40 1d02B1 ASN 141 HA 0.04 0.25 0.87 -0.75 4.76 5.17 1d02B1 ASN 141 HB2 0.04 0.00 0.04 -0.04 2.88 2.92 1d02B1 ASN 141 HB3 0.04 -0.06 0.10 -0.04 2.79 2.83 1d02B1 ASN 141 HD21 0.04 0.04 -0.12 -0.04 7.03 6.94 1d02B1 ASN 141 HD22 0.04 0.00 -0.06 -0.04 7.74 7.69 1d02B1 ASP 142 H 0.04 0.09 -0.07 -0.55 8.40 7.92 1d02B1 ASP 142 HA 0.06 -0.03 0.42 -0.75 4.63 4.34 1d02B1 ASP 142 HB2 -0.09 0.07 0.07 -0.04 2.71 2.71 1d02B1 ASP 142 HB3 0.13 -0.08 0.04 -0.04 2.70 2.75 1d02B1 GLU 143 H 0.05 0.07 0.24 -0.55 8.60 8.42 1d02B1 GLU 143 HA 0.06 0.21 0.39 -0.75 4.29 4.20 1d02B1 GLU 143 HB2 0.07 -0.07 0.10 -0.04 2.09 2.15 1d02B1 GLU 143 HB3 0.10 -0.00 0.08 -0.04 1.99 2.13 1d02B1 GLU 143 HG2 0.06 0.07 0.07 -0.04 2.34 2.50 1d02B1 GLU 143 HG3 0.05 0.02 0.17 -0.04 2.34 2.53 1d02B1 GLU 144 H 0.06 -0.00 -0.21 -0.55 8.60 7.90 1d02B1 GLU 144 HA 0.14 0.14 0.52 -0.75 4.29 4.33 1d02B1 GLU 144 HB2 0.06 0.02 0.15 -0.04 2.09 2.28 1d02B1 GLU 144 HB3 0.07 -0.07 0.07 -0.04 1.99 2.02 1d02B1 GLU 144 HG2 0.06 0.10 -0.28 -0.04 2.34 2.18 1d02B1 GLU 144 HG3 0.13 -0.01 -0.03 -0.04 2.34 2.40 1d02B1 ILE 145 H -0.06 0.39 -0.44 -0.55 8.25 7.58 1d02B1 ILE 145 HA 0.03 0.10 0.86 -0.75 4.18 4.41 1d02B1 ILE 145 HB -0.83 -0.10 -0.17 -0.04 1.89 0.76 1d02B1 ILE 145 HG12 -0.47 -0.01 -0.02 -0.04 1.49 0.96 1d02B1 ILE 145 HG13 -0.23 0.09 0.11 -0.04 1.21 1.14 1d02B1 ILE 145 HG23 -0.73 0.02 -0.21 -0.04 0.93 -0.04 1d02B1 ILE 145 HD13 -0.05 -0.00 0.01 -0.04 0.88 0.79 1d02B1 LEU 146 H -0.17 0.07 0.15 -0.55 8.37 7.88 1d02B1 LEU 146 HA -0.25 0.20 0.74 -0.75 4.35 4.29 1d02B1 LEU 146 HB2 -0.80 0.02 0.12 -0.04 1.64 0.93 1d02B1 LEU 146 HB3 -0.73 0.00 0.10 -0.04 1.64 0.97 1d02B1 LEU 146 HG -0.65 -0.05 0.01 -0.04 1.64 0.91 1d02B1 LEU 146 HD13 -0.47 -0.00 -0.01 -0.04 0.93 0.41 1d02B1 LEU 146 HD23 -0.72 0.04 -0.09 -0.04 0.89 0.08 1d02B1 PRO 147 HA 0.03 0.15 0.47 -0.51 4.44 4.58 1d02B1 PRO 147 HB2 0.32 -0.05 0.05 -0.04 2.28 2.57 1d02B1 PRO 147 HB3 0.12 0.15 0.07 -0.04 2.02 2.32 1d02B1 PRO 147 HG2 0.29 -0.02 -0.01 -0.04 2.03 2.25 1d02B1 PRO 147 HG3 0.15 0.09 0.12 -0.04 2.03 2.35 1d02B1 PRO 147 HD2 -0.07 0.05 0.21 -0.04 3.68 3.84 1d02B1 PRO 147 HD3 -0.04 0.23 0.20 -0.04 3.65 4.01 1d02B1 PHE 148 H -0.42 0.15 -0.44 -0.55 8.34 7.07 1d02B1 PHE 148 HA 0.24 0.30 0.97 -0.75 4.62 5.38 1d02B1 PHE 148 HB2 0.15 -0.07 -0.01 -0.04 3.15 3.18 1d02B1 PHE 148 HB3 0.18 -0.01 -0.15 -0.04 3.06 3.04 1d02B1 PHE 148 HD2 -0.06 -0.02 -0.26 -0.04 7.28 6.91 1d02B1 PHE 148 HE2 -0.25 0.04 -0.14 -0.04 7.38 6.99 1d02B1 PHE 148 HZ -2.06 -0.00 -0.16 -0.04 7.32 5.06 1d02B1 TRP 149 H 0.43 0.40 0.29 -0.55 7.97 8.55 1d02B1 TRP 149 HA 0.17 0.39 0.82 -0.75 4.62 5.24 1d02B1 TRP 149 HB2 0.14 0.09 -0.23 -0.04 3.23 3.19 1d02B1 TRP 149 HB3 0.15 -0.10 -0.01 -0.04 3.23 3.23 1d02B1 TRP 149 HD1 0.16 0.13 -0.56 -0.04 7.22 6.91 1d02B1 TRP 149 HE1 -0.16 0.02 -0.53 -0.04 10.20 9.49 1d02B1 TRP 149 HE3 0.27 0.01 -0.17 -0.04 7.59 7.65 1d02B1 TRP 149 HZ2 -0.30 -0.01 -0.10 -0.04 7.44 6.99 1d02B1 TRP 149 HZ3 -0.26 -0.04 -0.13 -0.04 7.13 6.65 1d02B1 TRP 149 HH2 0.11 0.03 -0.09 -0.04 7.19 7.19 1d02B1 VAL 150 H 0.46 0.67 0.26 -0.55 8.24 9.08 1d02B1 VAL 150 HA -0.02 0.04 0.93 -0.75 4.13 4.32 1d02B1 VAL 150 HB 0.26 0.06 0.15 -0.04 2.12 2.55 1d02B1 VAL 150 HG13 -0.54 -0.04 -0.22 -0.04 0.97 0.13 1d02B1 VAL 150 HG23 0.32 0.01 -0.11 -0.04 0.95 1.13 1d02B1 VAL 151 H -0.20 0.72 0.35 -0.55 8.24 8.55 1d02B1 VAL 151 HA -0.13 0.24 1.06 -0.75 4.13 4.54 1d02B1 VAL 151 HB -0.18 -0.04 0.23 -0.04 2.12 2.09 1d02B1 VAL 151 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.89 1d02B1 VAL 151 HG23 -1.07 0.01 -0.13 -0.04 0.95 -0.28 1d02B1 PHE 152 H 0.23 0.66 0.38 -0.55 8.34 9.05 1d02B1 PHE 152 HA 0.08 0.22 0.93 -0.75 4.62 5.10 1d02B1 PHE 152 HB2 0.03 -0.03 0.08 -0.04 3.15 3.19 1d02B1 PHE 152 HB3 0.02 -0.01 0.01 -0.04 3.06 3.04 1d02B1 PHE 152 HD2 0.11 0.04 -0.07 -0.04 7.28 7.32 1d02B1 PHE 152 HE2 0.14 0.02 -0.09 -0.04 7.38 7.41 1d02B1 PHE 152 HZ 0.41 0.04 -0.11 -0.04 7.32 7.62 1d02B1 GLU 153 H 0.18 0.61 0.45 -0.55 8.60 9.30 1d02B1 GLU 153 HA 0.08 0.37 0.84 -0.75 4.29 4.82 1d02B1 GLU 153 HB2 0.07 -0.07 -0.06 -0.04 2.09 1.99 1d02B1 GLU 153 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 1d02B1 GLU 153 HG2 0.23 0.13 -0.06 -0.04 2.34 2.60 1d02B1 GLU 153 HG3 0.19 -0.01 -0.61 -0.04 2.34 1.87 1d02B1 GLY 154 H -0.05 0.21 0.17 -0.55 8.43 8.21 1d02B1 GLY 154 HA2 -0.03 0.04 0.37 -0.51 4.01 3.88 1d02B1 GLY 154 HA3 0.00 0.14 0.82 -0.51 4.01 4.47 1d02B1 ASP 155 H -0.01 0.13 0.17 -0.55 8.40 8.14 1d02B1 ASP 155 HA -0.04 0.10 0.33 -0.75 4.63 4.26 1d02B1 ASP 155 HB2 -0.00 -0.13 0.15 -0.04 2.71 2.69 1d02B1 ASP 155 HB3 -0.01 0.04 -0.07 -0.04 2.70 2.62 1d02B1 ILE 156 H -0.02 0.57 -0.40 -0.55 8.25 7.85 1d02B1 ILE 156 HA -0.08 -0.04 0.28 -0.75 4.18 3.59 1d02B1 ILE 156 HB -0.08 0.15 -0.06 -0.04 1.89 1.85 1d02B1 ILE 156 HG12 -0.30 0.00 -0.22 -0.04 1.49 0.93 1d02B1 ILE 156 HG13 -0.27 -0.06 0.05 -0.04 1.21 0.89 1d02B1 ILE 156 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 1d02B1 ILE 156 HD13 -0.48 -0.00 -0.09 -0.04 0.88 0.27 1d02B1 THR 157 H -0.04 0.45 -0.55 -0.55 8.28 7.60 1d02B1 THR 157 HA -0.10 0.06 0.13 -0.75 4.39 3.72 1d02B1 THR 157 HB -0.04 -0.03 -0.13 -0.04 4.32 4.07 1d02B1 THR 157 HG23 0.05 0.03 -0.36 -0.04 1.22 0.90 1d02B1 ARG 158 H -0.07 0.47 -0.55 -0.55 8.46 7.75 1d02B1 ARG 158 HA -0.09 0.21 0.82 -0.75 4.34 4.52 1d02B1 ARG 158 HB2 -0.07 0.00 -0.01 -0.04 1.90 1.77 1d02B1 ARG 158 HB3 -0.09 -0.04 0.13 -0.04 1.80 1.75 1d02B1 ARG 158 HG2 -0.06 0.10 -0.13 -0.04 1.67 1.54 1d02B1 ARG 158 HG3 -0.06 -0.07 -0.30 -0.04 1.67 1.20 1d02B1 ARG 158 HD2 -0.05 0.03 -0.04 -0.04 3.22 3.12 1d02B1 ARG 158 HD3 -0.06 -0.05 -0.03 -0.04 3.22 3.04 1d02B1 ASP 159 H -0.10 0.34 -0.13 -0.55 8.40 7.97 1d02B1 ASP 159 HA -0.14 0.43 0.63 -0.75 4.63 4.79 1d02B1 ASP 159 HB2 -0.02 -0.02 0.09 -0.04 2.71 2.71 1d02B1 ASP 159 HB3 -0.08 0.12 0.28 -0.04 2.70 2.98 1d02B1 PRO 160 HA -0.13 0.10 0.39 -0.51 4.44 4.30 1d02B1 PRO 160 HB2 -0.17 0.03 0.02 -0.04 2.28 2.12 1d02B1 PRO 160 HB3 -0.28 0.07 0.13 -0.04 2.02 1.91 1d02B1 PRO 160 HG2 -0.35 -0.08 0.12 -0.04 2.03 1.68 1d02B1 PRO 160 HG3 -1.06 0.06 0.10 -0.04 2.03 1.09 1d02B1 PRO 160 HD2 -0.40 0.15 0.37 -0.04 3.68 3.75 1d02B1 PRO 160 HD3 -0.48 0.27 0.34 -0.04 3.65 3.74 1d02B1 LYS 161 H 0.07 0.08 -0.15 -0.55 8.42 7.87 1d02B1 LYS 161 HA 0.01 0.17 0.65 -0.75 4.32 4.40 1d02B1 LYS 161 HB2 0.20 0.02 0.07 -0.04 1.87 2.12 1d02B1 LYS 161 HB3 0.14 -0.03 0.12 -0.04 1.79 1.98 1d02B1 LYS 161 HG2 -0.01 -0.01 -0.24 -0.04 1.46 1.17 1d02B1 LYS 161 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 1d02B1 LYS 161 HD2 0.05 0.05 -0.04 -0.04 1.69 1.71 1d02B1 LYS 161 HD3 0.02 0.03 -0.04 -0.04 1.68 1.64 1d02B1 LYS 161 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 1d02B1 LYS 161 HE3 0.09 -0.04 -0.01 -0.04 2.99 2.99 1d02B1 ARG 162 H -0.04 0.05 -0.04 -0.55 8.46 7.88 1d02B1 ARG 162 HA -0.20 0.05 0.41 -0.75 4.34 3.85 1d02B1 ARG 162 HB2 -0.17 0.14 0.18 -0.04 1.90 2.00 1d02B1 ARG 162 HB3 -0.34 0.00 0.02 -0.04 1.80 1.43 1d02B1 ARG 162 HG2 -0.06 -0.09 0.12 -0.04 1.67 1.60 1d02B1 ARG 162 HG3 -0.13 -0.01 0.13 -0.04 1.67 1.62 1d02B1 ARG 162 HD2 -0.56 -0.05 0.01 -0.04 3.22 2.58 1d02B1 ARG 162 HD3 -0.20 -0.05 0.03 -0.04 3.22 2.96 1d02B1 VAL 163 H -0.14 0.61 -0.17 -0.55 8.24 7.98 1d02B1 VAL 163 HA -0.23 0.03 0.39 -0.75 4.13 3.56 1d02B1 VAL 163 HB -0.10 0.04 -0.03 -0.04 2.12 1.99 1d02B1 VAL 163 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 1d02B1 VAL 163 HG23 -0.12 0.03 -0.14 -0.04 0.95 0.67 1d02B1 ARG 164 H -0.10 0.26 -0.35 -0.55 8.46 7.72 1d02B1 ARG 164 HA -0.03 0.05 0.45 -0.75 4.34 4.06 1d02B1 ARG 164 HB2 -0.06 0.11 0.19 -0.04 1.90 2.11 1d02B1 ARG 164 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.73 1d02B1 ARG 164 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.59 1d02B1 ARG 164 HG3 -0.05 0.12 0.11 -0.04 1.67 1.81 1d02B1 ARG 164 HD2 -0.02 0.03 0.05 -0.04 3.22 3.25 1d02B1 ARG 164 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 1d02B1 GLU 165 H -0.19 0.56 -0.14 -0.55 8.60 8.29 1d02B1 GLU 165 HA -0.23 0.03 0.42 -0.75 4.29 3.75 1d02B1 GLU 165 HB2 -0.21 -0.00 0.06 -0.04 2.09 1.90 1d02B1 GLU 165 HB3 -0.38 0.06 0.20 -0.04 1.99 1.83 1d02B1 GLU 165 HG2 -1.63 0.01 -0.37 -0.04 2.34 0.30 1d02B1 GLU 165 HG3 -0.31 -0.02 -0.04 -0.04 2.34 1.94 1d02B1 ILE 166 H -0.52 0.63 -0.09 -0.55 8.25 7.73 1d02B1 ILE 166 HA -0.78 0.00 0.34 -0.75 4.18 3.00 1d02B1 ILE 166 HB -0.60 0.11 0.07 -0.04 1.89 1.43 1d02B1 ILE 166 HG12 -0.53 -0.03 -0.06 -0.04 1.49 0.82 1d02B1 ILE 166 HG13 -0.90 -0.04 -0.01 -0.04 1.21 0.22 1d02B1 ILE 166 HG23 -0.69 -0.01 -0.16 -0.04 0.93 0.03 1d02B1 ILE 166 HD13 -1.05 -0.01 -0.12 -0.04 0.88 -0.33 1d02B1 THR 167 H -0.17 0.47 -0.28 -0.55 8.28 7.76 1d02B1 THR 167 HA 0.16 0.01 0.32 -0.75 4.39 4.13 1d02B1 THR 167 HB 0.06 0.09 0.15 -0.04 4.32 4.58 1d02B1 THR 167 HG23 0.15 -0.02 -0.10 -0.04 1.22 1.21 1d02B1 PHE 168 H 0.14 0.49 -0.29 -0.55 8.34 8.12 1d02B1 PHE 168 HA 0.10 -0.02 0.38 -0.75 4.62 4.33 1d02B1 PHE 168 HB2 0.01 0.04 0.14 -0.04 3.15 3.30 1d02B1 PHE 168 HB3 0.00 0.14 0.19 -0.04 3.06 3.35 1d02B1 PHE 168 HD2 0.16 0.02 -0.12 -0.04 7.28 7.29 1d02B1 PHE 168 HE2 0.08 -0.02 -0.03 -0.04 7.38 7.37 1d02B1 PHE 168 HZ 0.06 -0.03 -0.02 -0.04 7.32 7.30 1d02B1 TRP 169 H 0.27 0.54 -0.06 -0.55 7.97 8.17 1d02B1 TRP 169 HA 0.06 -0.03 0.32 -0.75 4.62 4.22 1d02B1 TRP 169 HB2 0.20 0.11 0.13 -0.04 3.23 3.63 1d02B1 TRP 169 HB3 -0.17 -0.04 -0.08 -0.04 3.23 2.89 1d02B1 TRP 169 HD1 0.21 -0.02 -0.02 -0.04 7.22 7.35 1d02B1 TRP 169 HE1 0.03 -0.05 -0.04 -0.04 10.20 10.10 1d02B1 TRP 169 HE3 0.30 0.05 -0.07 -0.04 7.59 7.83 1d02B1 TRP 169 HZ2 -0.05 -0.02 -0.05 -0.04 7.44 7.27 1d02B1 TRP 169 HZ3 0.28 0.00 -0.15 -0.04 7.13 7.23 1d02B1 TRP 169 HH2 -0.39 -0.11 -0.17 -0.04 7.19 6.48 1d02B1 TYR 170 H 0.56 0.50 -0.24 -0.55 8.29 8.56 1d02B1 TYR 170 HA 0.35 0.04 0.39 -0.75 4.56 4.59 1d02B1 TYR 170 HB2 0.41 0.11 -0.02 -0.04 3.06 3.51 1d02B1 TYR 170 HB3 0.47 -0.04 -0.30 -0.04 2.98 3.07 1d02B1 TYR 170 HD2 0.41 0.20 -0.02 -0.04 7.15 7.70 1d02B1 TYR 170 HE2 0.60 -0.01 -0.14 -0.04 6.85 7.27 1d02B1 ASP 171 H 0.17 0.37 -0.35 -0.55 8.40 8.05 1d02B1 ASP 171 HA 0.04 0.02 0.33 -0.75 4.63 4.26 1d02B1 ASP 171 HB2 0.00 0.19 -0.17 -0.04 2.71 2.70 1d02B1 ASP 171 HB3 0.07 -0.01 -0.04 -0.04 2.70 2.69 1d02B1 HIS 172 H -0.01 0.14 0.18 -0.55 8.41 8.17 1d02B1 HIS 172 HA -0.02 0.13 0.71 -0.75 4.63 4.70 1d02B1 HIS 172 HB2 -0.16 -0.00 0.24 -0.04 3.26 3.29 1d02B1 HIS 172 HB3 -0.10 -0.04 0.11 -0.04 3.20 3.13 1d02B1 HIS 172 HD2 -0.53 0.03 0.02 -0.04 6.97 6.45 1d02B1 HIS 172 HE1 0.06 -0.01 0.01 -0.04 7.75 7.76 1d02B1 TYR 173 H 0.14 0.68 -0.54 -0.55 8.29 8.03 1d02B1 TYR 173 HA 0.05 0.21 0.87 -0.75 4.56 4.94 1d02B1 TYR 173 HB2 0.21 0.13 0.15 -0.04 3.06 3.51 1d02B1 TYR 173 HB3 0.10 -0.11 0.20 -0.04 2.98 3.12 1d02B1 TYR 173 HD2 -0.12 0.07 -0.05 -0.04 7.15 7.01 1d02B1 TYR 173 HE2 -0.13 0.08 -0.14 -0.04 6.85 6.61 1d02B1 GLN 174 H 0.16 0.21 -0.26 -0.55 8.47 8.04 1d02B1 GLN 174 HA 0.38 0.08 0.31 -0.75 4.36 4.38 1d02B1 GLN 174 HB2 0.10 -0.01 0.05 -0.04 2.15 2.25 1d02B1 GLN 174 HB3 0.08 -0.03 0.02 -0.04 2.02 2.06 1d02B1 GLN 174 HG2 0.17 0.21 0.06 -0.04 2.40 2.81 1d02B1 GLN 174 HG3 0.14 -0.06 0.02 -0.04 2.39 2.45 1d02B1 GLN 174 HE21 0.34 0.28 0.12 -0.04 6.97 7.67 1d02B1 GLN 174 HE22 0.27 0.43 -0.09 -0.04 7.69 8.26 1d02B1 ASP 175 H 0.12 0.12 -0.30 -0.55 8.40 7.79 1d02B1 ASP 175 HA 0.18 0.14 0.48 -0.75 4.63 4.67 1d02B1 ASP 175 HB2 0.03 0.06 0.01 -0.04 2.71 2.77 1d02B1 ASP 175 HB3 -0.07 0.01 0.07 -0.04 2.70 2.67 1d02B1 ASN 176 H 0.25 0.42 -0.39 -0.55 8.53 8.26 1d02B1 ASN 176 HA 0.18 0.16 0.72 -0.75 4.76 5.07 1d02B1 ASN 176 HB2 0.38 0.18 0.14 -0.04 2.88 3.53 1d02B1 ASN 176 HB3 -0.01 -0.05 0.18 -0.04 2.79 2.87 1d02B1 ASN 176 HD21 -0.18 0.18 0.14 -0.04 7.03 7.13 1d02B1 ASN 176 HD22 -0.13 0.37 0.21 -0.04 7.74 8.15 1d02B1 TYR 177 H 0.04 0.40 -0.27 -0.55 8.29 7.91 1d02B1 TYR 177 HA 0.33 0.15 0.71 -0.75 4.56 5.00 1d02B1 TYR 177 HB2 0.26 -0.04 0.11 -0.04 3.06 3.35 1d02B1 TYR 177 HB3 -0.53 -0.01 -0.09 -0.04 2.98 2.31 1d02B1 TYR 177 HD2 -0.29 -0.04 -0.23 -0.04 7.15 6.55 1d02B1 TYR 177 HE2 0.04 -0.04 -0.08 -0.04 6.85 6.73 1d02B1 PHE 178 H 0.33 0.52 0.35 -0.55 8.34 8.99 1d02B1 PHE 178 HA -0.09 0.17 0.65 -0.75 4.62 4.59 1d02B1 PHE 178 HB2 -0.18 0.14 -0.11 -0.04 3.15 2.96 1d02B1 PHE 178 HB3 -0.01 -0.08 0.00 -0.04 3.06 2.93 1d02B1 PHE 178 HD2 -0.06 0.01 -0.09 -0.04 7.28 7.10 1d02B1 PHE 178 HE2 -0.02 -0.06 -0.12 -0.04 7.38 7.14 1d02B1 PHE 178 HZ 0.13 -0.12 -0.25 -0.04 7.32 7.04 1d02B1 MET 179 H -0.51 0.23 0.08 -0.55 8.47 7.73 1d02B1 MET 179 HA 0.06 0.09 0.73 -0.75 4.52 4.65 1d02B1 MET 179 HB2 -0.18 -0.00 0.19 -0.04 2.15 2.12 1d02B1 MET 179 HB3 -0.07 0.03 0.01 -0.04 2.03 1.96 1d02B1 MET 179 HG2 0.25 -0.04 -0.11 -0.04 2.63 2.69 1d02B1 MET 179 HG3 0.05 0.06 -0.00 -0.04 2.56 2.62 1d02B1 MET 179 HE3 -0.39 0.02 -0.11 -0.04 2.10 1.58 1d02B1 TRP 180 H 0.17 0.73 0.21 -0.55 7.97 8.54 1d02B1 TRP 180 HA -0.08 0.06 0.66 -0.75 4.62 4.50 1d02B1 TRP 180 HB2 0.25 -0.01 -0.00 -0.04 3.23 3.43 1d02B1 TRP 180 HB3 0.05 -0.01 0.19 -0.04 3.23 3.42 1d02B1 TRP 180 HD1 0.23 -0.00 -0.04 -0.04 7.22 7.36 1d02B1 TRP 180 HE1 0.09 0.23 -0.49 -0.04 10.20 9.98 1d02B1 TRP 180 HE3 -0.02 0.02 -0.08 -0.04 7.59 7.47 1d02B1 TRP 180 HZ2 -0.03 -0.10 -0.36 -0.04 7.44 6.90 1d02B1 TRP 180 HZ3 -0.09 -0.23 -0.15 -0.04 7.13 6.62 1d02B1 TRP 180 HH2 -0.08 -0.08 -0.53 -0.04 7.19 6.46 1d02B1 ARG 181 H 0.11 0.19 0.06 -0.55 8.46 8.27 1d02B1 ARG 181 HA -0.05 0.09 0.37 -0.75 4.34 3.99 1d02B1 ARG 181 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 1d02B1 ARG 181 HB3 -0.04 0.06 0.01 -0.04 1.80 1.79 1d02B1 ARG 181 HG2 -0.04 -0.02 -0.20 -0.04 1.67 1.36 1d02B1 ARG 181 HG3 -0.04 0.08 -0.09 -0.04 1.67 1.57 1d02B1 ARG 181 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1d02B1 ARG 181 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.06 1d02B1 PRO 182 HA -0.19 0.01 0.43 -0.51 4.44 4.19 1d02B1 PRO 182 HB2 -0.07 0.05 0.04 -0.04 2.28 2.26 1d02B1 PRO 182 HB3 -0.08 0.02 0.07 -0.04 2.02 1.99 1d02B1 PRO 182 HG2 -0.06 0.03 -0.05 -0.04 2.03 1.91 1d02B1 PRO 182 HG3 -0.08 -0.07 -0.01 -0.04 2.03 1.83 1d02B1 PRO 182 HD2 -0.06 0.13 0.10 -0.04 3.68 3.81 1d02B1 PRO 182 HD3 -0.07 0.18 0.11 -0.04 3.65 3.84 1d02B1 ASN 183 H -0.16 0.12 0.16 -0.55 8.53 8.10 1d02B1 ASN 183 HA -0.07 -0.01 0.34 -0.75 4.76 4.27 1d02B1 ASN 183 HB2 -0.03 0.24 0.14 -0.04 2.88 3.18 1d02B1 ASN 183 HB3 -0.02 -0.04 0.11 -0.04 2.79 2.79 1d02B1 ASN 183 HD21 -0.04 -0.04 -0.12 -0.04 7.03 6.79 1d02B1 ASN 183 HD22 -0.03 0.08 -0.14 -0.04 7.74 7.61 1d02B1 GLU 184 H -0.11 0.50 -0.55 -0.55 8.60 7.89 1d02B1 GLU 184 HA 0.10 0.03 0.55 -0.75 4.29 4.22 1d02B1 GLU 184 HB2 0.12 0.00 0.01 -0.04 2.09 2.18 1d02B1 GLU 184 HB3 0.20 0.04 0.01 -0.04 1.99 2.19 1d02B1 GLU 184 HG2 0.42 -0.01 0.02 -0.04 2.34 2.72 1d02B1 GLU 184 HG3 0.48 0.10 -0.04 -0.04 2.34 2.85 1d02B1 SER 185 H 0.18 0.07 0.16 -0.55 8.46 8.32 1d02B1 SER 185 HA 0.20 0.23 0.62 -0.75 4.49 4.79 1d02B1 SER 185 HB2 0.12 -0.07 0.16 -0.04 3.95 4.12 1d02B1 SER 185 HB3 0.10 0.16 0.10 -0.04 3.93 4.25 1d02B1 GLY 186 H 0.21 0.21 0.12 -0.55 8.43 8.43 1d02B1 GLY 186 HA2 0.06 0.11 0.32 -0.51 4.01 3.98 1d02B1 GLY 186 HA3 0.02 0.08 0.27 -0.51 4.01 3.88 1d02B1 GLU 187 H 0.10 0.11 -0.21 -0.55 8.60 8.05 1d02B1 GLU 187 HA 0.19 0.07 0.32 -0.75 4.29 4.12 1d02B1 GLU 187 HB2 0.13 0.03 0.05 -0.04 2.09 2.26 1d02B1 GLU 187 HB3 0.10 -0.01 0.02 -0.04 1.99 2.05 1d02B1 GLU 187 HG2 0.04 0.03 -0.24 -0.04 2.34 2.13 1d02B1 GLU 187 HG3 0.16 -0.00 -0.01 -0.04 2.34 2.45 1d02B1 LYS 188 H 0.13 0.18 -0.29 -0.55 8.42 7.89 1d02B1 LYS 188 HA 0.09 0.07 0.37 -0.75 4.32 4.10 1d02B1 LYS 188 HB2 0.20 -0.03 0.07 -0.04 1.87 2.06 1d02B1 LYS 188 HB3 0.32 0.10 0.02 -0.04 1.79 2.19 1d02B1 LYS 188 HG2 0.54 0.04 -0.06 -0.04 1.46 1.94 1d02B1 LYS 188 HG3 0.38 -0.00 -0.07 -0.04 1.46 1.72 1d02B1 LYS 188 HD2 0.17 -0.01 0.01 -0.04 1.69 1.81 1d02B1 LYS 188 HD3 0.18 -0.02 0.01 -0.04 1.68 1.80 1d02B1 LYS 188 HE2 0.31 0.02 -0.01 -0.04 2.99 3.28 1d02B1 LYS 188 HE3 0.15 0.01 -0.00 -0.04 2.99 3.11 1d02B1 LEU 189 H -0.23 0.21 -0.29 -0.55 8.37 7.51 1d02B1 LEU 189 HA -1.12 0.07 0.36 -0.75 4.35 2.90 1d02B1 LEU 189 HB2 -1.67 -0.00 0.01 -0.04 1.64 -0.06 1d02B1 LEU 189 HB3 -0.91 0.12 0.12 -0.04 1.64 0.93 1d02B1 LEU 189 HG -0.49 0.02 -0.32 -0.04 1.64 0.80 1d02B1 LEU 189 HD13 -0.57 0.01 -0.06 -0.04 0.93 0.26 1d02B1 LEU 189 HD23 -1.35 -0.02 -0.08 -0.04 0.89 -0.60 1d02B1 VAL 190 H -0.31 0.53 -0.10 -0.55 8.24 7.81 1d02B1 VAL 190 HA -0.11 0.04 0.35 -0.75 4.13 3.65 1d02B1 VAL 190 HB -0.05 0.05 0.05 -0.04 2.12 2.13 1d02B1 VAL 190 HG13 -0.40 -0.01 -0.09 -0.04 0.97 0.43 1d02B1 VAL 190 HG23 -0.93 0.03 -0.10 -0.04 0.95 -0.10 1d02B1 GLN 191 H 0.11 0.61 -0.17 -0.55 8.47 8.47 1d02B1 GLN 191 HA 0.28 -0.02 0.34 -0.75 4.36 4.20 1d02B1 GLN 191 HB2 0.05 0.10 0.12 -0.04 2.15 2.38 1d02B1 GLN 191 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 1d02B1 GLN 191 HG2 -0.13 -0.05 0.00 -0.04 2.40 2.18 1d02B1 GLN 191 HG3 0.13 0.21 0.04 -0.04 2.39 2.73 1d02B1 GLN 191 HE21 -0.13 -0.01 -0.05 -0.04 6.97 6.73 1d02B1 GLN 191 HE22 -0.34 -0.01 -0.04 -0.04 7.69 7.26 1d02B1 HIS 192 H -0.04 0.41 -0.35 -0.55 8.41 7.89 1d02B1 HIS 192 HA -0.07 0.03 0.38 -0.75 4.63 4.22 1d02B1 HIS 192 HB2 -0.40 0.01 0.11 -0.04 3.26 2.94 1d02B1 HIS 192 HB3 -0.23 0.09 0.11 -0.04 3.20 3.12 1d02B1 HIS 192 HD2 -0.62 -0.06 -0.37 -0.04 6.97 5.88 1d02B1 HIS 192 HE1 0.03 0.03 0.08 -0.04 7.75 7.85 1d02B1 PHE 193 H 0.15 0.34 -0.12 -0.55 8.34 8.15 1d02B1 PHE 193 HA -0.56 0.05 0.39 -0.75 4.62 3.75 1d02B1 PHE 193 HB2 -0.22 0.00 0.04 -0.04 3.15 2.93 1d02B1 PHE 193 HB3 0.11 0.09 0.16 -0.04 3.06 3.38 1d02B1 PHE 193 HD2 -0.18 0.03 -0.11 -0.04 7.28 6.98 1d02B1 PHE 193 HE2 -0.25 0.05 -0.15 -0.04 7.38 6.99 1d02B1 PHE 193 HZ -0.37 0.05 -0.14 -0.04 7.32 6.83 1d02B1 ASN 194 H 0.13 0.79 -0.05 -0.55 8.53 8.85 1d02B1 ASN 194 HA -0.30 -0.02 0.32 -0.75 4.76 4.01 1d02B1 ASN 194 HB2 0.29 0.01 0.05 -0.04 2.88 3.19 1d02B1 ASN 194 HB3 0.19 0.03 0.11 -0.04 2.79 3.08 1d02B1 ASN 194 HD21 0.23 -0.03 -0.05 -0.04 7.03 7.13 1d02B1 ASN 194 HD22 0.19 0.00 -0.08 -0.04 7.74 7.82 1d02B1 GLU 195 H -0.12 0.63 -0.12 -0.55 8.60 8.44 1d02B1 GLU 195 HA -0.12 0.07 0.57 -0.75 4.29 4.05 1d02B1 GLU 195 HB2 -0.13 0.14 0.13 -0.04 2.09 2.18 1d02B1 GLU 195 HB3 -0.11 -0.04 0.03 -0.04 1.99 1.83 1d02B1 GLU 195 HG2 -0.07 -0.04 0.01 -0.04 2.34 2.21 1d02B1 GLU 195 HG3 -0.04 -0.07 0.01 -0.04 2.34 2.20 1d02B1 LYS 196 H -0.33 0.45 -0.06 -0.55 8.42 7.93 1d02B1 LYS 196 HA -0.18 0.22 1.08 -0.75 4.32 4.68 1d02B1 LYS 196 HB2 -0.62 0.17 0.10 -0.04 1.87 1.48 1d02B1 LYS 196 HB3 -0.24 -0.05 0.07 -0.04 1.79 1.53 1d02B1 LYS 196 HG2 -0.18 -0.00 -0.10 -0.04 1.46 1.13 1d02B1 LYS 196 HG3 -0.29 -0.12 -0.20 -0.04 1.46 0.81 1d02B1 LYS 196 HD2 -0.93 0.00 0.04 -0.04 1.69 0.76 1d02B1 LYS 196 HD3 -0.33 -0.01 0.01 -0.04 1.68 1.31 1d02B1 LYS 196 HE2 -0.08 -0.01 -0.03 -0.04 2.99 2.82 1d02B1 LYS 196 HE3 -0.12 -0.03 -0.05 -0.04 2.99 2.76 1d02B1 LEU 197 H -0.44 0.42 0.17 -0.55 8.37 7.97 1d02B1 LEU 197 HA 0.03 0.25 1.02 -0.75 4.35 4.89 1d02B1 LEU 197 HB2 -0.45 -0.04 0.05 -0.04 1.64 1.15 1d02B1 LEU 197 HB3 -0.17 0.01 -0.05 -0.04 1.64 1.39 1d02B1 LEU 197 HG -0.43 -0.05 -0.26 -0.04 1.64 0.85 1d02B1 LEU 197 HD13 -1.17 -0.00 -0.13 -0.04 0.93 -0.41 1d02B1 LEU 197 HD23 -0.14 0.11 -0.17 -0.04 0.89 0.65 1d02B1 LYS 198 H -0.80 0.58 0.15 -0.55 8.42 7.80 1d02B1 LYS 198 HA -0.64 0.03 0.27 -0.75 4.32 3.22 1d02B1 LYS 198 HB2 -1.24 -0.00 -0.01 -0.04 1.87 0.58 1d02B1 LYS 198 HB3 -0.44 0.13 0.07 -0.04 1.79 1.50 1d02B1 LYS 198 HG2 -0.14 -0.01 -0.16 -0.04 1.46 1.11 1d02B1 LYS 198 HG3 -0.54 -0.05 -0.04 -0.04 1.46 0.80 1d02B1 LYS 198 HD2 -0.36 0.02 -0.02 -0.04 1.69 1.29 1d02B1 LYS 198 HD3 -0.26 -0.08 -0.01 -0.04 1.68 1.28 1d02B1 LYS 198 HE2 -0.12 0.06 -0.04 -0.04 2.99 2.84 1d02B1 LYS 198 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.87 1d02B1 LYS 199 H -0.32 0.17 -0.36 -0.55 8.42 7.36 1d02B1 LYS 199 HA -0.18 0.04 0.29 -0.75 4.32 3.72 1d02B1 LYS 199 HB2 -0.30 0.00 0.01 -0.04 1.87 1.55 1d02B1 LYS 199 HB3 -0.25 0.02 -0.00 -0.04 1.79 1.52 1d02B1 LYS 199 HG2 -0.48 -0.03 -0.28 -0.04 1.46 0.63 1d02B1 LYS 199 HG3 -1.08 0.04 -0.32 -0.04 1.46 0.05 1d02B1 LYS 199 HD2 -0.33 -0.05 -0.07 -0.04 1.69 1.21 1d02B1 LYS 199 HD3 -0.25 0.03 -0.06 -0.04 1.68 1.36 1d02B1 LYS 199 HE2 -0.20 0.14 -0.07 -0.04 2.99 2.82 1d02B1 LYS 199 HE3 -0.50 -0.03 -0.08 -0.04 2.99 2.34 1d02B1 TYR 200 H -0.16 0.47 -0.51 -0.55 8.29 7.54 1d02B1 TYR 200 HA -0.04 0.08 0.53 -0.75 4.56 4.38 1d02B1 TYR 200 HB2 -0.08 0.19 0.04 -0.04 3.06 3.18 1d02B1 TYR 200 HB3 -0.03 -0.03 0.05 -0.04 2.98 2.93 1d02B1 TYR 200 HD2 -0.07 0.03 0.04 -0.04 7.15 7.11 1d02B1 TYR 200 HE2 -0.04 0.04 -0.02 -0.04 6.85 6.78 1d02B1 LEU 201 H -0.01 0.50 -0.39 -0.55 8.37 7.93 1d02B1 LEU 201 HA 0.05 0.18 0.68 -0.75 4.35 4.51 1d02B1 LEU 201 HB2 0.13 0.10 0.03 -0.04 1.64 1.86 1d02B1 LEU 201 HB3 0.08 -0.12 0.09 -0.04 1.64 1.65 1d02B1 LEU 201 HG 0.08 0.04 -0.21 -0.04 1.64 1.51 1d02B1 LEU 201 HD13 0.22 -0.04 -0.16 -0.04 0.93 0.91 1d02B1 LEU 201 HD23 0.04 0.05 -0.44 -0.04 0.89 0.50 1d02B1 ASP 202 H -0.03 0.29 -0.44 -0.55 8.40 7.67 1d02B1 ASP 202 HA -0.03 0.07 0.42 -0.75 4.63 4.34 1d02B1 ASP 202 HB2 -0.07 0.21 0.10 -0.04 2.71 2.91 1d02B1 ASP 202 HB3 -0.04 -0.04 0.05 -0.04 2.70 2.62