============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 3 1.000 20.296 -19.223 50.187 -99.200 -91.000 PHE 4 1.000 20.596 -17.469 41.253 -99.200 -91.000 TRP 9 1.040 26.500 -4.594 41.404 -99.200 -91.000 TRP6 9 1.020 28.418 -4.992 40.063 -99.200 -91.000 HIS 23 0.900 40.996 -6.307 46.121 -99.200 -91.000 TYR 44 0.840 30.795 1.218 34.307 -99.200 -91.000 PHE 47 1.000 35.955 -2.753 35.754 -99.200 -91.000 TYR 64 0.840 14.307 -5.722 20.582 -99.200 -91.000 PHE 71 1.000 15.181 -4.051 16.322 -99.200 -91.000 TRP 87 1.040 23.427 -16.899 35.343 -99.200 -91.000 TRP6 87 1.020 21.469 -18.148 35.821 -99.200 -91.000 HIS 92 0.900 13.985 -4.593 38.563 -99.200 -91.000 HIS 97 0.900 5.325 -2.133 37.014 -99.200 -91.000 PHE 99 1.000 13.186 3.225 31.420 -99.200 -91.000 HIS 112 0.900 17.308 -14.097 20.632 -99.200 -91.000 PHE 141 1.000 -1.076 -18.305 40.900 -99.200 -91.000 TRP 154 1.040 10.233 -24.678 33.481 -99.200 -91.000 TRP6 154 1.020 9.756 -22.596 34.525 -99.200 -91.000 TYR 161 0.840 6.174 -11.708 45.292 -99.200 -91.000 TRP 165 1.040 3.248 -5.509 47.775 -99.200 -91.000 TRP6 165 1.020 3.338 -5.399 50.137 -99.200 -91.000 HIS 180 0.900 9.449 -17.082 47.438 -99.200 -91.000 TRP 186 1.040 0.428 -21.217 37.652 -99.200 -91.000 TRP6 186 1.020 1.947 -21.389 35.851 -99.200 -91.000 HIS 190 0.900 -1.164 -23.942 35.411 -99.200 -91.000 TYR 203 0.840 11.211 -11.051 49.575 -99.200 -91.000 HIS 219 0.900 9.190 -25.535 56.113 -99.200 -91.000 PHE 224 1.000 17.526 -13.853 50.641 -99.200 -91.000 PHE 235 1.000 25.652 -9.464 46.873 -99.200 -91.000 HIS 243 0.900 27.328 -20.880 56.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spqA1 ARG 4 HA 0.07 -0.07 0.21 -0.75 4.34 3.79 1spqA1 ARG 4 HB2 0.07 -0.05 0.03 -0.04 1.90 1.91 1spqA1 ARG 4 HB3 0.07 -0.01 -0.16 -0.04 1.80 1.66 1spqA1 ARG 4 HG2 0.05 0.01 -0.03 -0.04 1.67 1.66 1spqA1 ARG 4 HG3 0.04 -0.04 0.04 -0.04 1.67 1.68 1spqA1 ARG 4 HD2 0.05 -0.05 -0.39 -0.04 3.22 2.79 1spqA1 ARG 4 HD3 0.03 0.13 -0.29 -0.04 3.22 3.06 1spqA1 LYS 5 H 0.09 0.06 0.08 -0.55 8.42 8.11 1spqA1 LYS 5 HA 0.12 0.03 0.52 -0.75 4.32 4.24 1spqA1 LYS 5 HB2 0.10 -0.04 0.11 -0.04 1.87 1.99 1spqA1 LYS 5 HB3 0.13 -0.03 0.11 -0.04 1.79 1.95 1spqA1 LYS 5 HG2 0.12 0.09 -0.18 -0.04 1.46 1.46 1spqA1 LYS 5 HG3 0.11 0.05 0.03 -0.04 1.46 1.61 1spqA1 LYS 5 HD2 0.09 -0.05 -0.01 -0.04 1.69 1.67 1spqA1 LYS 5 HD3 0.11 -0.04 -0.06 -0.04 1.68 1.65 1spqA1 LYS 5 HE2 0.07 -0.02 -0.42 -0.04 2.99 2.58 1spqA1 LYS 5 HE3 0.07 -0.03 -0.05 -0.04 2.99 2.94 1spqA1 PHE 6 H 0.24 0.13 0.28 -0.55 8.34 8.44 1spqA1 PHE 6 HA 0.03 0.22 0.50 -0.75 4.62 4.61 1spqA1 PHE 6 HB2 0.00 0.02 0.19 -0.04 3.15 3.32 1spqA1 PHE 6 HB3 -0.01 -0.01 0.17 -0.04 3.06 3.17 1spqA1 PHE 6 HD2 -0.05 0.05 -0.09 -0.04 7.28 7.15 1spqA1 PHE 6 HE2 -0.10 0.04 -0.10 -0.04 7.38 7.18 1spqA1 PHE 6 HZ -0.14 -0.07 -0.07 -0.04 7.32 7.00 1spqA1 PHE 7 H -0.45 0.48 0.43 -0.55 8.34 8.24 1spqA1 PHE 7 HA -0.18 0.25 0.97 -0.75 4.62 4.91 1spqA1 PHE 7 HB2 -0.11 0.16 -0.10 -0.04 3.15 3.06 1spqA1 PHE 7 HB3 -0.20 -0.08 0.05 -0.04 3.06 2.79 1spqA1 PHE 7 HD2 -0.15 -0.02 -0.25 -0.04 7.28 6.81 1spqA1 PHE 7 HE2 -0.52 -0.06 -0.21 -0.04 7.38 6.55 1spqA1 PHE 7 HZ -1.05 -0.08 -0.24 -0.04 7.32 5.91 1spqA1 VAL 8 H -0.60 0.69 0.23 -0.55 8.24 8.01 1spqA1 VAL 8 HA -0.10 0.12 0.97 -0.75 4.13 4.37 1spqA1 VAL 8 HB -0.21 0.01 0.06 -0.04 2.12 1.94 1spqA1 VAL 8 HG13 -0.04 -0.04 -0.21 -0.04 0.97 0.65 1spqA1 VAL 8 HG23 -0.15 -0.00 -0.21 -0.04 0.95 0.54 1spqA1 GLY 9 H 0.02 0.57 0.29 -0.55 8.43 8.76 1spqA1 GLY 9 HA2 -0.16 0.35 1.03 -0.51 4.01 4.72 1spqA1 GLY 9 HA3 -0.05 -0.05 0.33 -0.51 4.01 3.73 1spqA1 GLY 10 H -0.09 0.58 0.33 -0.55 8.43 8.70 1spqA1 GLY 10 HA2 -0.08 0.09 0.95 -0.51 4.01 4.46 1spqA1 GLY 10 HA3 -0.42 0.05 0.34 -0.51 4.01 3.48 1spqA1 ASN 11 H -0.06 0.72 0.22 -0.55 8.53 8.86 1spqA1 ASN 11 HA -0.18 0.10 0.78 -0.75 4.76 4.71 1spqA1 ASN 11 HB2 -0.02 -0.01 -0.04 -0.04 2.88 2.77 1spqA1 ASN 11 HB3 0.00 0.05 0.11 -0.04 2.79 2.91 1spqA1 ASN 11 HD21 -0.37 -0.06 -0.05 -0.04 7.03 6.51 1spqA1 ASN 11 HD22 0.05 0.02 -0.07 -0.04 7.74 7.70 1spqA1 TRP 12 H -0.15 0.59 0.27 -0.55 7.97 8.13 1spqA1 TRP 12 HA -0.09 0.05 0.30 -0.75 4.62 4.13 1spqA1 TRP 12 HB2 -0.02 0.10 0.15 -0.04 3.23 3.42 1spqA1 TRP 12 HB3 -0.04 -0.04 0.05 -0.04 3.23 3.16 1spqA1 TRP 12 HD1 -0.19 -0.09 -0.42 -0.04 7.22 6.48 1spqA1 TRP 12 HE1 -0.26 0.09 -0.09 -0.04 10.20 9.89 1spqA1 TRP 12 HE3 0.03 -0.03 0.00 -0.04 7.59 7.55 1spqA1 TRP 12 HZ2 -0.03 0.04 -0.08 -0.04 7.44 7.32 1spqA1 TRP 12 HZ3 0.07 -0.03 -0.06 -0.04 7.13 7.07 1spqA1 TRP 12 HH2 0.01 0.04 -0.06 -0.04 7.19 7.14 1spqA1 LYS 13 H 0.04 0.02 -0.29 -0.55 8.42 7.64 1spqA1 LYS 13 HA -0.01 -0.01 0.20 -0.75 4.32 3.74 1spqA1 LYS 13 HB2 0.03 0.18 -0.08 -0.04 1.87 1.96 1spqA1 LYS 13 HB3 -0.01 -0.12 0.12 -0.04 1.79 1.75 1spqA1 LYS 13 HG2 -0.11 -0.04 -0.08 -0.04 1.46 1.19 1spqA1 LYS 13 HG3 -0.00 0.21 -0.33 -0.04 1.46 1.30 1spqA1 LYS 13 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 1spqA1 LYS 13 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.54 1spqA1 LYS 13 HE2 -0.07 -0.05 -0.04 -0.04 2.99 2.78 1spqA1 LYS 13 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98 1spqA1 MET 14 H 0.03 0.10 0.07 -0.55 8.47 8.13 1spqA1 MET 14 HA 0.07 0.11 0.68 -0.75 4.52 4.62 1spqA1 MET 14 HB2 0.03 -0.05 0.09 -0.04 2.15 2.18 1spqA1 MET 14 HB3 0.04 0.00 0.23 -0.04 2.03 2.26 1spqA1 MET 14 HG2 0.04 0.02 0.02 -0.04 2.63 2.67 1spqA1 MET 14 HG3 0.03 -0.01 0.02 -0.04 2.56 2.56 1spqA1 MET 14 HE3 0.03 0.00 0.03 -0.04 2.10 2.13 1spqA1 ASN 15 H 0.11 0.51 -0.11 -0.55 8.53 8.49 1spqA1 ASN 15 HA 0.02 0.08 0.74 -0.75 4.76 4.85 1spqA1 ASN 15 HB2 0.01 0.20 -0.02 -0.04 2.88 3.04 1spqA1 ASN 15 HB3 -0.04 -0.08 0.04 -0.04 2.79 2.66 1spqA1 ASN 15 HD21 0.02 -0.10 -0.15 -0.04 7.03 6.76 1spqA1 ASN 15 HD22 0.04 0.37 -0.18 -0.04 7.74 7.93 1spqA1 GLY 16 H -0.03 0.08 0.08 -0.55 8.43 8.02 1spqA1 GLY 16 HA2 -0.15 -0.07 0.34 -0.51 4.01 3.62 1spqA1 GLY 16 HA3 -0.17 0.23 0.64 -0.51 4.01 4.20 1spqA1 ASP 17 H -0.20 0.03 0.19 -0.55 8.40 7.87 1spqA1 ASP 17 HA -0.19 0.26 0.32 -0.75 4.63 4.26 1spqA1 ASP 17 HB2 -0.07 -0.08 0.22 -0.04 2.71 2.74 1spqA1 ASP 17 HB3 -0.02 0.17 0.15 -0.04 2.70 2.97 1spqA1 LYS 18 H -0.23 0.21 0.13 -0.55 8.42 7.98 1spqA1 LYS 18 HA -0.75 0.12 0.34 -0.75 4.32 3.28 1spqA1 LYS 18 HB2 -0.20 -0.02 0.18 -0.04 1.87 1.78 1spqA1 LYS 18 HB3 -0.27 0.08 0.03 -0.04 1.79 1.58 1spqA1 LYS 18 HG2 -1.22 0.06 0.04 -0.04 1.46 0.30 1spqA1 LYS 18 HG3 -0.59 -0.02 0.02 -0.04 1.46 0.83 1spqA1 LYS 18 HD2 -0.07 0.02 0.02 -0.04 1.69 1.62 1spqA1 LYS 18 HD3 -0.13 -0.01 0.03 -0.04 1.68 1.53 1spqA1 LYS 18 HE2 -0.11 0.02 0.01 -0.04 2.99 2.87 1spqA1 LYS 18 HE3 -0.18 0.00 0.02 -0.04 2.99 2.78 1spqA1 LYS 19 H -0.14 0.05 -0.10 -0.55 8.42 7.67 1spqA1 LYS 19 HA -0.06 0.15 0.41 -0.75 4.32 4.07 1spqA1 LYS 19 HB2 -0.06 0.03 0.10 -0.04 1.87 1.90 1spqA1 LYS 19 HB3 -0.08 -0.10 0.10 -0.04 1.79 1.67 1spqA1 LYS 19 HG2 -0.06 0.01 -0.21 -0.04 1.46 1.17 1spqA1 LYS 19 HG3 -0.04 0.05 0.01 -0.04 1.46 1.43 1spqA1 LYS 19 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 1spqA1 LYS 19 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.56 1spqA1 LYS 19 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.92 1spqA1 LYS 19 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1spqA1 SER 20 H -0.14 -0.01 -0.10 -0.55 8.46 7.66 1spqA1 SER 20 HA -0.10 0.11 0.34 -0.75 4.49 4.09 1spqA1 SER 20 HB2 -0.14 0.11 0.07 -0.04 3.95 3.95 1spqA1 SER 20 HB3 -0.11 0.01 0.11 -0.04 3.93 3.90 1spqA1 LEU 21 H -0.25 0.45 -0.01 -0.55 8.37 8.02 1spqA1 LEU 21 HA -0.40 0.07 0.58 -0.75 4.35 3.85 1spqA1 LEU 21 HB2 -0.21 0.06 0.02 -0.04 1.64 1.47 1spqA1 LEU 21 HB3 -0.20 0.04 -0.00 -0.04 1.64 1.43 1spqA1 LEU 21 HG -0.37 -0.17 0.10 -0.04 1.64 1.15 1spqA1 LEU 21 HD13 -0.26 0.04 -0.05 -0.04 0.93 0.62 1spqA1 LEU 21 HD23 -0.88 0.03 -0.04 -0.04 0.89 -0.04 1spqA1 GLY 22 H 0.03 0.45 -0.19 -0.55 8.43 8.18 1spqA1 GLY 22 HA2 0.14 0.05 0.51 -0.51 4.01 4.20 1spqA1 GLY 22 HA3 0.16 0.11 0.33 -0.51 4.01 4.09 1spqA1 GLU 23 H -0.04 0.37 -0.16 -0.55 8.60 8.23 1spqA1 GLU 23 HA 0.02 0.05 0.46 -0.75 4.29 4.06 1spqA1 GLU 23 HB2 -0.06 0.11 0.19 -0.04 2.09 2.29 1spqA1 GLU 23 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 1spqA1 GLU 23 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 1spqA1 GLU 23 HG3 -0.03 0.08 0.05 -0.04 2.34 2.39 1spqA1 LEU 24 H -0.10 0.43 -0.04 -0.55 8.37 8.10 1spqA1 LEU 24 HA -0.04 -0.00 0.41 -0.75 4.35 3.96 1spqA1 LEU 24 HB2 -0.26 0.05 0.15 -0.04 1.64 1.54 1spqA1 LEU 24 HB3 -0.30 0.11 0.11 -0.04 1.64 1.52 1spqA1 LEU 24 HG -0.16 -0.02 -0.09 -0.04 1.64 1.32 1spqA1 LEU 24 HD13 -0.84 0.02 0.01 -0.04 0.93 0.07 1spqA1 LEU 24 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 1spqA1 ILE 25 H -0.01 0.49 -0.22 -0.55 8.25 7.97 1spqA1 ILE 25 HA 0.11 0.02 0.41 -0.75 4.18 3.96 1spqA1 ILE 25 HB 0.03 0.09 0.11 -0.04 1.89 2.08 1spqA1 ILE 25 HG12 0.23 -0.01 -0.01 -0.04 1.49 1.66 1spqA1 ILE 25 HG13 0.12 -0.01 0.03 -0.04 1.21 1.30 1spqA1 ILE 25 HG23 0.02 -0.02 -0.29 -0.04 0.93 0.60 1spqA1 ILE 25 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.83 1spqA1 HIS 26 H 0.13 0.42 -0.20 -0.55 8.41 8.21 1spqA1 HIS 26 HA 0.00 0.06 0.47 -0.75 4.63 4.41 1spqA1 HIS 26 HB2 -0.00 0.08 0.15 -0.04 3.26 3.45 1spqA1 HIS 26 HB3 -0.00 0.09 0.16 -0.04 3.20 3.41 1spqA1 HIS 26 HD2 -0.00 -0.02 -0.09 -0.04 6.97 6.82 1spqA1 HIS 26 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 1spqA1 THR 27 H 0.07 0.48 -0.14 -0.55 8.28 8.14 1spqA1 THR 27 HA -0.05 -0.00 0.40 -0.75 4.39 3.99 1spqA1 THR 27 HB 0.03 0.22 0.15 -0.04 4.32 4.68 1spqA1 THR 27 HG23 0.02 -0.04 -0.08 -0.04 1.22 1.09 1spqA1 LEU 28 H 0.05 0.41 -0.23 -0.55 8.37 8.05 1spqA1 LEU 28 HA 0.04 -0.03 0.34 -0.75 4.35 3.95 1spqA1 LEU 28 HB2 0.10 0.10 0.13 -0.04 1.64 1.94 1spqA1 LEU 28 HB3 0.10 -0.02 -0.03 -0.04 1.64 1.65 1spqA1 LEU 28 HG 0.16 0.11 0.01 -0.04 1.64 1.88 1spqA1 LEU 28 HD13 0.32 -0.01 -0.09 -0.04 0.93 1.11 1spqA1 LEU 28 HD23 0.25 -0.03 -0.10 -0.04 0.89 0.97 1spqA1 ASN 29 H -0.01 0.56 -0.07 -0.55 8.53 8.47 1spqA1 ASN 29 HA -0.01 -0.02 0.49 -0.75 4.76 4.48 1spqA1 ASN 29 HB2 -0.07 0.09 0.18 -0.04 2.88 3.04 1spqA1 ASN 29 HB3 -0.03 -0.06 0.07 -0.04 2.79 2.73 1spqA1 ASN 29 HD21 0.02 0.44 0.16 -0.04 7.03 7.61 1spqA1 ASN 29 HD22 0.04 -0.09 0.03 -0.04 7.74 7.68 1spqA1 GLY 30 H -0.12 0.35 -0.34 -0.55 8.43 7.78 1spqA1 GLY 30 HA2 -0.07 0.06 0.57 -0.51 4.01 4.06 1spqA1 GLY 30 HA3 -0.14 -0.06 0.29 -0.51 4.01 3.59 1spqA1 ALA 31 H -0.03 0.31 -0.26 -0.55 8.40 7.87 1spqA1 ALA 31 HA -0.02 0.01 0.51 -0.75 4.34 4.09 1spqA1 ALA 31 HB3 -0.01 0.02 0.02 -0.04 1.41 1.39 1spqA1 LYS 32 H -0.00 0.07 0.11 -0.55 8.42 8.04 1spqA1 LYS 32 HA 0.00 0.16 0.78 -0.75 4.32 4.50 1spqA1 LYS 32 HB2 0.01 -0.06 0.18 -0.04 1.87 1.96 1spqA1 LYS 32 HB3 0.02 -0.00 -0.01 -0.04 1.79 1.76 1spqA1 LYS 32 HG2 0.00 0.07 -0.00 -0.04 1.46 1.49 1spqA1 LYS 32 HG3 0.00 -0.00 0.03 -0.04 1.46 1.45 1spqA1 LYS 32 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1spqA1 LYS 32 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1spqA1 LYS 32 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1spqA1 LYS 32 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 1spqA1 LEU 33 H 0.00 0.30 0.07 -0.55 8.37 8.19 1spqA1 LEU 33 HA -0.02 0.07 0.72 -0.75 4.35 4.37 1spqA1 LEU 33 HB2 -0.01 0.03 0.02 -0.04 1.64 1.65 1spqA1 LEU 33 HB3 -0.03 0.05 -0.07 -0.04 1.64 1.55 1spqA1 LEU 33 HG -0.01 0.14 -0.24 -0.04 1.64 1.48 1spqA1 LEU 33 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 1spqA1 LEU 33 HD23 -0.05 -0.00 -0.25 -0.04 0.89 0.55 1spqA1 SER 34 H -0.03 0.12 0.02 -0.55 8.46 8.03 1spqA1 SER 34 HA 0.11 -0.01 0.31 -0.75 4.49 4.16 1spqA1 SER 34 HB2 -0.15 0.02 0.06 -0.04 3.95 3.85 1spqA1 SER 34 HB3 -0.05 0.10 0.03 -0.04 3.93 3.97 1spqA1 ALA 35 H 0.06 0.09 0.19 -0.55 8.40 8.19 1spqA1 ALA 35 HA 0.03 0.19 0.49 -0.75 4.34 4.30 1spqA1 ALA 35 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 1spqA1 ASP 36 H 0.07 -0.04 -0.31 -0.55 8.40 7.57 1spqA1 ASP 36 HA 0.06 0.19 0.63 -0.75 4.63 4.75 1spqA1 ASP 36 HB2 0.07 -0.06 0.01 -0.04 2.71 2.69 1spqA1 ASP 36 HB3 0.06 0.04 0.14 -0.04 2.70 2.90 1spqA1 THR 37 H 0.05 0.36 -0.43 -0.55 8.28 7.71 1spqA1 THR 37 HA 0.15 0.30 0.91 -0.75 4.39 4.99 1spqA1 THR 37 HB 0.01 0.04 0.04 -0.04 4.32 4.37 1spqA1 THR 37 HG23 0.00 -0.03 -0.24 -0.04 1.22 0.91 1spqA1 GLU 38 H 0.02 0.72 0.20 -0.55 8.60 8.99 1spqA1 GLU 38 HA -0.04 0.13 0.78 -0.75 4.29 4.40 1spqA1 GLU 38 HB2 0.09 0.03 0.05 -0.04 2.09 2.21 1spqA1 GLU 38 HB3 0.02 -0.01 0.15 -0.04 1.99 2.12 1spqA1 GLU 38 HG2 -0.15 -0.09 -0.26 -0.04 2.34 1.80 1spqA1 GLU 38 HG3 0.06 0.06 -0.01 -0.04 2.34 2.40 1spqA1 VAL 39 H -0.13 0.29 0.17 -0.55 8.24 8.02 1spqA1 VAL 39 HA -0.35 0.28 0.87 -0.75 4.13 4.17 1spqA1 VAL 39 HB -0.08 0.01 0.09 -0.04 2.12 2.10 1spqA1 VAL 39 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.73 1spqA1 VAL 39 HG23 -0.12 0.03 -0.15 -0.04 0.95 0.68 1spqA1 VAL 40 H -0.32 0.54 0.34 -0.55 8.24 8.25 1spqA1 VAL 40 HA -0.17 0.24 0.81 -0.75 4.13 4.26 1spqA1 VAL 40 HB -0.51 -0.06 -0.07 -0.04 2.12 1.43 1spqA1 VAL 40 HG13 -0.29 -0.04 -0.49 -0.04 0.97 0.11 1spqA1 VAL 40 HG23 -0.70 0.01 -0.36 -0.04 0.95 -0.15 1spqA1 CYS 41 H -0.15 0.74 0.20 -0.55 8.50 8.74 1spqA1 CYS 41 HA -0.36 0.08 1.02 -0.75 4.58 4.57 1spqA1 CYS 41 HB2 -0.24 0.10 0.16 -0.04 2.97 2.95 1spqA1 CYS 41 HB3 -0.90 -0.03 -0.04 -0.04 2.97 1.96 1spqA1 GLY 42 H -0.64 0.74 0.30 -0.55 8.43 8.29 1spqA1 GLY 42 HA2 -0.28 0.32 0.81 -0.51 4.01 4.36 1spqA1 GLY 42 HA3 -0.29 -0.09 0.29 -0.51 4.01 3.41 1spqA1 ALA 43 H -0.24 0.38 0.22 -0.55 8.40 8.21 1spqA1 ALA 43 HA 0.08 0.14 0.63 -0.75 4.34 4.44 1spqA1 ALA 43 HB3 0.08 0.00 -0.06 -0.04 1.41 1.38 1spqA1 PRO 44 HA 0.06 0.04 0.57 -0.51 4.44 4.60 1spqA1 PRO 44 HB2 0.17 -0.12 -0.03 -0.04 2.28 2.27 1spqA1 PRO 44 HB3 0.09 0.01 0.10 -0.04 2.02 2.18 1spqA1 PRO 44 HG2 0.37 0.13 0.09 -0.04 2.03 2.57 1spqA1 PRO 44 HG3 0.21 0.31 0.19 -0.04 2.03 2.69 1spqA1 PRO 44 HD2 0.54 0.05 0.17 -0.04 3.68 4.40 1spqA1 PRO 44 HD3 0.47 0.20 0.22 -0.04 3.65 4.50 1spqA1 SER 45 H -0.01 0.16 0.17 -0.55 8.46 8.24 1spqA1 SER 45 HA 0.02 0.12 0.25 -0.75 4.49 4.12 1spqA1 SER 45 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 1spqA1 SER 45 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 1spqA1 ILE 46 H -0.12 0.06 -0.23 -0.55 8.25 7.41 1spqA1 ILE 46 HA -0.12 0.11 0.33 -0.75 4.18 3.74 1spqA1 ILE 46 HB -0.21 -0.01 0.06 -0.04 1.89 1.69 1spqA1 ILE 46 HG12 -0.37 0.00 0.04 -0.04 1.49 1.12 1spqA1 ILE 46 HG13 -0.17 0.02 0.08 -0.04 1.21 1.10 1spqA1 ILE 46 HG23 -0.85 -0.00 -0.15 -0.04 0.93 -0.11 1spqA1 ILE 46 HD13 -0.19 0.01 -0.00 -0.04 0.88 0.65 1spqA1 TYR 47 H 0.04 0.45 -0.52 -0.55 8.29 7.70 1spqA1 TYR 47 HA 0.11 0.14 0.83 -0.75 4.56 4.88 1spqA1 TYR 47 HB2 0.20 0.11 -0.04 -0.04 3.06 3.29 1spqA1 TYR 47 HB3 0.27 -0.03 0.07 -0.04 2.98 3.25 1spqA1 TYR 47 HD2 -0.03 0.06 -0.08 -0.04 7.15 7.05 1spqA1 TYR 47 HE2 -0.09 0.08 -0.12 -0.04 6.85 6.69 1spqA1 LEU 48 H 0.12 0.42 -0.13 -0.55 8.37 8.23 1spqA1 LEU 48 HA 0.14 0.07 0.29 -0.75 4.35 4.10 1spqA1 LEU 48 HB2 0.06 0.06 0.13 -0.04 1.64 1.85 1spqA1 LEU 48 HB3 0.06 0.05 -0.09 -0.04 1.64 1.61 1spqA1 LEU 48 HG 0.06 0.06 -0.17 -0.04 1.64 1.54 1spqA1 LEU 48 HD13 0.02 -0.02 0.03 -0.04 0.93 0.93 1spqA1 LEU 48 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 1spqA1 ASP 49 H 0.11 0.11 -0.07 -0.55 8.40 8.00 1spqA1 ASP 49 HA 0.07 0.23 0.50 -0.75 4.63 4.68 1spqA1 ASP 49 HB2 0.07 0.00 0.11 -0.04 2.71 2.85 1spqA1 ASP 49 HB3 0.12 -0.07 0.06 -0.04 2.70 2.76 1spqA1 PHE 50 H 0.30 0.04 -0.21 -0.55 8.34 7.92 1spqA1 PHE 50 HA 0.07 0.05 0.40 -0.75 4.62 4.39 1spqA1 PHE 50 HB2 0.13 -0.03 0.08 -0.04 3.15 3.30 1spqA1 PHE 50 HB3 0.19 0.09 0.07 -0.04 3.06 3.37 1spqA1 PHE 50 HD2 0.08 0.03 -0.06 -0.04 7.28 7.29 1spqA1 PHE 50 HE2 -0.03 -0.03 -0.12 -0.04 7.38 7.16 1spqA1 PHE 50 HZ -0.04 0.02 0.03 -0.04 7.32 7.29 1spqA1 ALA 51 H 0.27 0.44 -0.27 -0.55 8.40 8.29 1spqA1 ALA 51 HA -0.07 -0.02 0.33 -0.75 4.34 3.83 1spqA1 ALA 51 HB3 0.22 0.02 0.05 -0.04 1.41 1.66 1spqA1 ARG 52 H 0.05 0.42 -0.12 -0.55 8.46 8.26 1spqA1 ARG 52 HA 0.01 0.08 0.48 -0.75 4.34 4.16 1spqA1 ARG 52 HB2 0.03 -0.10 0.04 -0.04 1.90 1.83 1spqA1 ARG 52 HB3 0.03 0.08 0.16 -0.04 1.80 2.02 1spqA1 ARG 52 HG2 0.02 0.11 0.03 -0.04 1.67 1.79 1spqA1 ARG 52 HG3 0.02 -0.02 -0.14 -0.04 1.67 1.48 1spqA1 ARG 52 HD2 0.03 -0.14 -0.04 -0.04 3.22 3.04 1spqA1 ARG 52 HD3 0.03 0.10 0.04 -0.04 3.22 3.35 1spqA1 GLN 53 H -0.01 0.41 -0.12 -0.55 8.47 8.20 1spqA1 GLN 53 HA -0.01 0.05 0.51 -0.75 4.36 4.15 1spqA1 GLN 53 HB2 -0.06 0.07 0.15 -0.04 2.15 2.26 1spqA1 GLN 53 HB3 -0.03 -0.08 0.02 -0.04 2.02 1.89 1spqA1 GLN 53 HG2 0.02 -0.01 0.03 -0.04 2.40 2.40 1spqA1 GLN 53 HG3 0.03 0.19 0.05 -0.04 2.39 2.62 1spqA1 GLN 53 HE21 0.07 -0.08 -0.06 -0.04 6.97 6.86 1spqA1 GLN 53 HE22 0.06 0.04 -0.08 -0.04 7.69 7.67 1spqA1 LYS 54 H -0.17 0.27 -0.28 -0.55 8.42 7.68 1spqA1 LYS 54 HA -0.09 0.07 0.46 -0.75 4.32 4.00 1spqA1 LYS 54 HB2 -0.32 0.03 0.05 -0.04 1.87 1.59 1spqA1 LYS 54 HB3 -0.17 -0.09 0.01 -0.04 1.79 1.50 1spqA1 LYS 54 HG2 -0.61 0.25 0.05 -0.04 1.46 1.11 1spqA1 LYS 54 HG3 -0.93 -0.13 -0.03 -0.04 1.46 0.33 1spqA1 LYS 54 HD2 -0.11 -0.04 -0.02 -0.04 1.69 1.47 1spqA1 LYS 54 HD3 -0.12 0.09 -0.20 -0.04 1.68 1.41 1spqA1 LYS 54 HE2 -0.07 -0.00 -0.04 -0.04 2.99 2.84 1spqA1 LYS 54 HE3 0.03 -0.07 -0.02 -0.04 2.99 2.88 1spqA1 LEU 55 H -0.03 0.46 -0.02 -0.55 8.37 8.24 1spqA1 LEU 55 HA 0.02 -0.04 0.59 -0.75 4.35 4.17 1spqA1 LEU 55 HB2 0.02 0.12 0.10 -0.04 1.64 1.84 1spqA1 LEU 55 HB3 0.03 0.10 -0.05 -0.04 1.64 1.69 1spqA1 LEU 55 HG 0.08 -0.08 0.02 -0.04 1.64 1.62 1spqA1 LEU 55 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.86 1spqA1 LEU 55 HD23 0.11 -0.02 0.01 -0.04 0.89 0.95 1spqA1 ASP 56 H 0.02 0.05 0.18 -0.55 8.40 8.10 1spqA1 ASP 56 HA 0.01 0.04 0.53 -0.75 4.63 4.45 1spqA1 ASP 56 HB2 0.01 0.07 0.21 -0.04 2.71 2.95 1spqA1 ASP 56 HB3 0.02 -0.03 0.10 -0.04 2.70 2.74 1spqA1 ALA 57 H 0.01 0.08 0.20 -0.55 8.40 8.15 1spqA1 ALA 57 HA 0.02 0.23 0.31 -0.75 4.34 4.15 1spqA1 ALA 57 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1spqA1 LYS 58 H 0.02 -0.02 -0.28 -0.55 8.42 7.58 1spqA1 LYS 58 HA 0.03 0.08 0.53 -0.75 4.32 4.21 1spqA1 LYS 58 HB2 0.01 -0.05 0.02 -0.04 1.87 1.82 1spqA1 LYS 58 HB3 0.02 0.05 0.00 -0.04 1.79 1.81 1spqA1 LYS 58 HG2 0.02 0.03 0.06 -0.04 1.46 1.53 1spqA1 LYS 58 HG3 0.02 -0.05 0.01 -0.04 1.46 1.39 1spqA1 LYS 58 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1spqA1 LYS 58 HD3 0.01 0.05 0.02 -0.04 1.68 1.71 1spqA1 LYS 58 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1spqA1 LYS 58 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 1spqA1 ILE 59 H 0.02 0.42 -0.28 -0.55 8.25 7.85 1spqA1 ILE 59 HA -0.01 0.14 0.83 -0.75 4.18 4.39 1spqA1 ILE 59 HB 0.02 0.11 0.06 -0.04 1.89 2.04 1spqA1 ILE 59 HG12 -0.00 -0.01 -0.08 -0.04 1.49 1.36 1spqA1 ILE 59 HG13 0.01 -0.10 -0.16 -0.04 1.21 0.91 1spqA1 ILE 59 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 1spqA1 ILE 59 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.78 1spqA1 GLY 60 H -0.02 0.61 0.37 -0.55 8.43 8.84 1spqA1 GLY 60 HA2 0.11 0.17 0.60 -0.51 4.01 4.37 1spqA1 GLY 60 HA3 0.12 -0.02 0.34 -0.51 4.01 3.94 1spqA1 VAL 61 H 0.14 0.18 0.25 -0.55 8.24 8.26 1spqA1 VAL 61 HA -0.06 0.24 0.97 -0.75 4.13 4.52 1spqA1 VAL 61 HB 0.04 -0.02 0.13 -0.04 2.12 2.23 1spqA1 VAL 61 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.79 1spqA1 VAL 61 HG23 0.00 0.03 -0.20 -0.04 0.95 0.74 1spqA1 ALA 62 H -0.10 0.69 0.22 -0.55 8.40 8.65 1spqA1 ALA 62 HA 0.13 0.30 0.90 -0.75 4.34 4.92 1spqA1 ALA 62 HB3 0.02 -0.02 -0.29 -0.04 1.41 1.08 1spqA1 ALA 63 H 0.05 0.48 0.25 -0.55 8.40 8.63 1spqA1 ALA 63 HA -0.00 0.14 0.74 -0.75 4.34 4.46 1spqA1 ALA 63 HB3 0.02 0.02 0.16 -0.04 1.41 1.56 1spqA1 GLN 64 H -0.01 0.16 0.16 -0.55 8.47 8.24 1spqA1 GLN 64 HA -0.03 0.11 0.63 -0.75 4.36 4.32 1spqA1 GLN 64 HB2 -0.03 -0.02 0.03 -0.04 2.15 2.09 1spqA1 GLN 64 HB3 -0.06 -0.07 0.06 -0.04 2.02 1.91 1spqA1 GLN 64 HG2 -0.07 -0.04 -0.15 -0.04 2.40 2.10 1spqA1 GLN 64 HG3 -0.05 0.22 -0.32 -0.04 2.39 2.19 1spqA1 GLN 64 HE21 0.10 0.32 -0.06 -0.04 6.97 7.29 1spqA1 GLN 64 HE22 -0.01 0.37 -0.26 -0.04 7.69 7.74 1spqA1 ASN 65 H -0.00 0.19 -0.02 -0.55 8.53 8.15 1spqA1 ASN 65 HA 0.01 0.19 0.44 -0.75 4.76 4.64 1spqA1 ASN 65 HB2 -0.03 0.12 -0.08 -0.04 2.88 2.85 1spqA1 ASN 65 HB3 -0.04 -0.07 -0.09 -0.04 2.79 2.56 1spqA1 ASN 65 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.95 1spqA1 ASN 65 HD22 -0.07 -0.03 -0.06 -0.04 7.74 7.54 1spqA1 CYS 66 H 0.02 0.28 0.18 -0.55 8.50 8.43 1spqA1 CYS 66 HA 0.03 0.04 0.20 -0.75 4.58 4.10 1spqA1 CYS 66 HB2 0.05 -0.03 0.10 -0.04 2.97 3.05 1spqA1 CYS 66 HB3 0.03 0.04 -0.00 -0.04 2.97 3.00 1spqA1 TYR 67 H 0.12 0.46 0.32 -0.55 8.29 8.64 1spqA1 TYR 67 HA -0.09 0.16 0.84 -0.75 4.56 4.72 1spqA1 TYR 67 HB2 -0.10 -0.02 0.02 -0.04 3.06 2.93 1spqA1 TYR 67 HB3 -0.13 0.05 0.01 -0.04 2.98 2.88 1spqA1 TYR 67 HD2 -0.33 0.05 -0.02 -0.04 7.15 6.80 1spqA1 TYR 67 HE2 -1.07 0.02 -0.05 -0.04 6.85 5.71 1spqA1 LYS 68 H -1.25 0.07 0.10 -0.55 8.42 6.79 1spqA1 LYS 68 HA -0.20 0.25 0.63 -0.75 4.32 4.25 1spqA1 LYS 68 HB2 -0.33 0.09 -0.01 -0.04 1.87 1.57 1spqA1 LYS 68 HB3 -0.36 -0.00 -0.17 -0.04 1.79 1.22 1spqA1 LYS 68 HG2 -1.28 -0.06 0.02 -0.04 1.46 0.11 1spqA1 LYS 68 HG3 -0.83 0.02 -0.13 -0.04 1.46 0.47 1spqA1 LYS 68 HD2 -0.29 0.05 -0.04 -0.04 1.69 1.37 1spqA1 LYS 68 HD3 -0.31 -0.01 -0.01 -0.04 1.68 1.31 1spqA1 LYS 68 HE2 -0.36 -0.03 -0.02 -0.04 2.99 2.54 1spqA1 LYS 68 HE3 -0.32 0.01 -0.06 -0.04 2.99 2.58 1spqA1 VAL 69 H -0.30 0.06 -0.02 -0.55 8.24 7.43 1spqA1 VAL 69 HA -0.75 0.26 0.55 -0.75 4.13 3.44 1spqA1 VAL 69 HB -0.07 0.02 0.14 -0.04 2.12 2.17 1spqA1 VAL 69 HG13 -0.19 0.01 -0.04 -0.04 0.97 0.71 1spqA1 VAL 69 HG23 -0.00 -0.04 -0.13 -0.04 0.95 0.74 1spqA1 PRO 70 HA 0.16 -0.01 0.53 -0.51 4.44 4.62 1spqA1 PRO 70 HB2 0.07 0.04 -0.01 -0.04 2.28 2.34 1spqA1 PRO 70 HB3 0.10 0.02 0.10 -0.04 2.02 2.19 1spqA1 PRO 70 HG2 0.08 0.07 0.07 -0.04 2.03 2.21 1spqA1 PRO 70 HG3 0.25 0.09 0.04 -0.04 2.03 2.38 1spqA1 PRO 70 HD2 0.01 0.11 0.20 -0.04 3.68 3.95 1spqA1 PRO 70 HD3 -0.12 0.18 0.21 -0.04 3.65 3.88 1spqA1 LYS 71 H 0.08 0.26 -0.06 -0.55 8.42 8.14 1spqA1 LYS 71 HA 0.11 0.11 0.48 -0.75 4.32 4.26 1spqA1 LYS 71 HB2 0.06 -0.03 0.06 -0.04 1.87 1.91 1spqA1 LYS 71 HB3 0.06 0.12 -0.14 -0.04 1.79 1.79 1spqA1 LYS 71 HG2 0.05 -0.07 -0.11 -0.04 1.46 1.29 1spqA1 LYS 71 HG3 0.06 0.00 -0.23 -0.04 1.46 1.25 1spqA1 LYS 71 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 1spqA1 LYS 71 HD3 0.03 0.03 -0.09 -0.04 1.68 1.61 1spqA1 LYS 71 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 1spqA1 LYS 71 HE3 0.02 0.02 -0.05 -0.04 2.99 2.95 1spqA1 GLY 72 H 0.10 0.24 0.13 -0.55 8.43 8.36 1spqA1 GLY 72 HA2 0.02 0.06 0.22 -0.51 4.01 3.80 1spqA1 GLY 72 HA3 0.17 0.16 0.73 -0.51 4.01 4.56 1spqA1 ALA 73 H -0.44 0.20 0.06 -0.55 8.40 7.67 1spqA1 ALA 73 HA -0.22 0.10 0.41 -0.75 4.34 3.88 1spqA1 ALA 73 HB3 -0.30 0.02 0.15 -0.04 1.41 1.24 1spqA1 PHE 74 H -0.08 0.46 -0.05 -0.55 8.34 8.12 1spqA1 PHE 74 HA -0.13 0.18 0.72 -0.75 4.62 4.64 1spqA1 PHE 74 HB2 -0.19 -0.01 -0.04 -0.04 3.15 2.88 1spqA1 PHE 74 HB3 -0.42 0.03 -0.01 -0.04 3.06 2.62 1spqA1 PHE 74 HD2 -0.08 0.03 -0.26 -0.04 7.28 6.93 1spqA1 PHE 74 HE2 0.08 0.05 -0.10 -0.04 7.38 7.38 1spqA1 PHE 74 HZ 0.10 0.03 -0.07 -0.04 7.32 7.34 1spqA1 THR 75 H -0.06 0.16 -0.09 -0.55 8.28 7.74 1spqA1 THR 75 HA -0.03 0.00 0.46 -0.75 4.39 4.07 1spqA1 THR 75 HB -0.04 0.02 0.11 -0.04 4.32 4.38 1spqA1 THR 75 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.10 1spqA1 GLY 76 H -0.02 0.12 0.20 -0.55 8.43 8.18 1spqA1 GLY 76 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.78 1spqA1 GLY 76 HA3 -0.05 0.15 0.67 -0.51 4.01 4.27 1spqA1 GLU 77 H -0.03 0.44 -0.02 -0.55 8.60 8.45 1spqA1 GLU 77 HA -0.06 0.13 0.75 -0.75 4.29 4.35 1spqA1 GLU 77 HB2 -0.07 0.07 -0.02 -0.04 2.09 2.03 1spqA1 GLU 77 HB3 -0.10 -0.04 0.01 -0.04 1.99 1.82 1spqA1 GLU 77 HG2 -0.15 0.07 -0.29 -0.04 2.34 1.94 1spqA1 GLU 77 HG3 -0.55 -0.06 -0.09 -0.04 2.34 1.60 1spqA1 ILE 78 H 0.00 0.16 0.15 -0.55 8.25 8.01 1spqA1 ILE 78 HA 0.03 0.18 0.71 -0.75 4.18 4.34 1spqA1 ILE 78 HB 0.02 0.01 0.12 -0.04 1.89 2.00 1spqA1 ILE 78 HG12 -0.00 -0.05 0.01 -0.04 1.49 1.41 1spqA1 ILE 78 HG13 0.02 -0.02 -0.10 -0.04 1.21 1.08 1spqA1 ILE 78 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.72 1spqA1 ILE 78 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 1spqA1 SER 79 H 0.05 0.13 0.19 -0.55 8.46 8.28 1spqA1 SER 79 HA 0.09 0.20 0.97 -0.75 4.49 5.00 1spqA1 SER 79 HB2 0.13 0.08 0.16 -0.04 3.95 4.27 1spqA1 SER 79 HB3 0.10 0.06 -0.04 -0.04 3.93 4.00 1spqA1 PRO 80 HA -0.02 0.07 0.52 -0.51 4.44 4.51 1spqA1 PRO 80 HB2 -0.17 0.05 -0.03 -0.04 2.28 2.09 1spqA1 PRO 80 HB3 -0.12 0.12 0.03 -0.04 2.02 2.01 1spqA1 PRO 80 HG2 -0.13 0.10 -0.12 -0.04 2.03 1.84 1spqA1 PRO 80 HG3 -0.01 0.04 0.01 -0.04 2.03 2.03 1spqA1 PRO 80 HD2 0.19 0.11 0.06 -0.04 3.68 4.01 1spqA1 PRO 80 HD3 0.12 0.21 0.18 -0.04 3.65 4.12 1spqA1 ALA 81 H 0.02 0.13 -0.14 -0.55 8.40 7.86 1spqA1 ALA 81 HA -0.02 0.18 0.47 -0.75 4.34 4.21 1spqA1 ALA 81 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1spqA1 MET 82 H 0.02 0.09 -0.23 -0.55 8.47 7.81 1spqA1 MET 82 HA 0.01 0.09 0.52 -0.75 4.52 4.39 1spqA1 MET 82 HB2 0.02 0.11 0.19 -0.04 2.15 2.43 1spqA1 MET 82 HB3 0.02 0.01 0.06 -0.04 2.03 2.08 1spqA1 MET 82 HG2 0.02 0.05 0.07 -0.04 2.63 2.73 1spqA1 MET 82 HG3 0.03 -0.01 0.12 -0.04 2.56 2.66 1spqA1 MET 82 HE3 0.03 0.03 0.07 -0.04 2.10 2.19 1spqA1 ILE 83 H 0.01 0.33 -0.10 -0.55 8.25 7.93 1spqA1 ILE 83 HA 0.02 -0.02 0.42 -0.75 4.18 3.84 1spqA1 ILE 83 HB -0.00 0.11 0.13 -0.04 1.89 2.09 1spqA1 ILE 83 HG12 0.02 -0.07 0.02 -0.04 1.49 1.42 1spqA1 ILE 83 HG13 0.02 -0.05 0.01 -0.04 1.21 1.15 1spqA1 ILE 83 HG23 0.02 0.05 -0.15 -0.04 0.93 0.81 1spqA1 ILE 83 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.74 1spqA1 LYS 84 H -0.02 0.52 -0.07 -0.55 8.42 8.30 1spqA1 LYS 84 HA -0.02 0.27 0.55 -0.75 4.32 4.37 1spqA1 LYS 84 HB2 -0.03 0.02 0.15 -0.04 1.87 1.97 1spqA1 LYS 84 HB3 -0.03 -0.03 -0.06 -0.04 1.79 1.63 1spqA1 LYS 84 HG2 -0.05 0.00 0.01 -0.04 1.46 1.38 1spqA1 LYS 84 HG3 -0.06 0.00 -0.01 -0.04 1.46 1.35 1spqA1 LYS 84 HD2 -0.09 0.06 -0.13 -0.04 1.69 1.49 1spqA1 LYS 84 HD3 -0.07 -0.11 -0.08 -0.04 1.68 1.38 1spqA1 LYS 84 HE2 -0.04 -0.10 0.00 -0.04 2.99 2.81 1spqA1 LYS 84 HE3 -0.06 -0.02 0.03 -0.04 2.99 2.90 1spqA1 ASP 85 H -0.00 0.29 -0.33 -0.55 8.40 7.82 1spqA1 ASP 85 HA 0.00 0.03 0.40 -0.75 4.63 4.31 1spqA1 ASP 85 HB2 0.01 0.09 0.18 -0.04 2.71 2.94 1spqA1 ASP 85 HB3 0.01 0.11 0.21 -0.04 2.70 2.98 1spqA1 ILE 86 H 0.01 0.33 -0.21 -0.55 8.25 7.83 1spqA1 ILE 86 HA 0.02 0.14 0.77 -0.75 4.18 4.36 1spqA1 ILE 86 HB 0.04 -0.06 0.14 -0.04 1.89 1.97 1spqA1 ILE 86 HG12 0.03 -0.15 -0.02 -0.04 1.49 1.31 1spqA1 ILE 86 HG13 0.02 0.22 0.12 -0.04 1.21 1.53 1spqA1 ILE 86 HG23 0.03 -0.01 -0.00 -0.04 0.93 0.90 1spqA1 ILE 86 HD13 0.04 -0.03 -0.30 -0.04 0.88 0.54 1spqA1 GLY 87 H 0.01 0.28 -0.48 -0.55 8.43 7.69 1spqA1 GLY 87 HA2 0.01 0.11 0.25 -0.51 4.01 3.86 1spqA1 GLY 87 HA3 0.02 0.06 0.34 -0.51 4.01 3.92 1spqA1 ALA 88 H 0.02 0.26 0.00 -0.55 8.40 8.13 1spqA1 ALA 88 HA 0.05 0.10 0.84 -0.75 4.34 4.58 1spqA1 ALA 88 HB3 0.04 0.02 -0.00 -0.04 1.41 1.43 1spqA1 ALA 89 H 0.12 0.16 0.30 -0.55 8.40 8.43 1spqA1 ALA 89 HA -0.11 0.24 0.82 -0.75 4.34 4.54 1spqA1 ALA 89 HB3 -0.11 0.01 0.08 -0.04 1.41 1.36 1spqA1 TRP 90 H 0.19 0.28 0.21 -0.55 7.97 8.11 1spqA1 TRP 90 HA -0.01 0.39 1.00 -0.75 4.62 5.25 1spqA1 TRP 90 HB2 0.00 -0.03 -0.19 -0.04 3.23 2.97 1spqA1 TRP 90 HB3 0.03 -0.05 -0.17 -0.04 3.23 3.00 1spqA1 TRP 90 HD1 0.02 -0.09 -0.17 -0.04 7.22 6.94 1spqA1 TRP 90 HE1 0.07 0.06 -0.12 -0.04 10.20 10.17 1spqA1 TRP 90 HE3 0.02 -0.05 -0.53 -0.04 7.59 6.99 1spqA1 TRP 90 HZ2 0.17 0.04 -0.12 -0.04 7.44 7.50 1spqA1 TRP 90 HZ3 -0.06 0.05 -0.35 -0.04 7.13 6.73 1spqA1 TRP 90 HH2 -0.00 0.08 -0.22 -0.04 7.19 7.00 1spqA1 VAL 91 H 0.24 0.56 0.24 -0.55 8.24 8.73 1spqA1 VAL 91 HA 0.10 0.09 0.50 -0.75 4.13 4.07 1spqA1 VAL 91 HB 0.04 0.03 -0.09 -0.04 2.12 2.06 1spqA1 VAL 91 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 1spqA1 VAL 91 HG23 0.03 -0.01 -0.35 -0.04 0.95 0.58 1spqA1 ILE 92 H 0.05 0.57 0.07 -0.55 8.25 8.40 1spqA1 ILE 92 HA 0.07 0.23 0.82 -0.75 4.18 4.54 1spqA1 ILE 92 HB 0.02 -0.01 0.12 -0.04 1.89 1.99 1spqA1 ILE 92 HG12 0.03 0.02 -0.08 -0.04 1.49 1.42 1spqA1 ILE 92 HG13 0.03 -0.01 -0.15 -0.04 1.21 1.04 1spqA1 ILE 92 HG23 0.08 -0.03 -0.18 -0.04 0.93 0.76 1spqA1 ILE 92 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.66 1spqA1 LEU 93 H 0.04 0.69 0.27 -0.55 8.37 8.82 1spqA1 LEU 93 HA 0.03 0.09 0.88 -0.75 4.35 4.60 1spqA1 LEU 93 HB2 0.01 0.06 -0.07 -0.04 1.64 1.59 1spqA1 LEU 93 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.54 1spqA1 LEU 93 HG 0.02 -0.02 -0.71 -0.04 1.64 0.89 1spqA1 LEU 93 HD13 -0.01 0.02 -0.28 -0.04 0.93 0.62 1spqA1 LEU 93 HD23 0.01 0.02 -0.06 -0.04 0.89 0.83 1spqA1 GLY 94 H 0.02 0.15 0.14 -0.55 8.43 8.19 1spqA1 GLY 94 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 1spqA1 GLY 94 HA3 -0.01 0.19 0.52 -0.51 4.01 4.21 1spqA1 HIS 95 H 0.11 0.09 -0.22 -0.55 8.41 7.84 1spqA1 HIS 95 HA -0.02 0.13 0.39 -0.75 4.63 4.37 1spqA1 HIS 95 HB2 -0.01 0.16 0.00 -0.04 3.26 3.38 1spqA1 HIS 95 HB3 0.00 -0.11 0.02 -0.04 3.20 3.07 1spqA1 HIS 95 HD2 -0.02 0.10 -0.05 -0.04 6.97 6.95 1spqA1 HIS 95 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.73 1spqA1 SER 96 H -0.57 0.19 0.10 -0.55 8.46 7.64 1spqA1 SER 96 HA -0.13 0.14 0.27 -0.75 4.49 4.02 1spqA1 SER 96 HB2 0.16 0.01 -0.01 -0.04 3.95 4.08 1spqA1 SER 96 HB3 -0.08 0.07 0.04 -0.04 3.93 3.92 1spqA1 GLU 97 H 0.63 0.10 -0.25 -0.55 8.60 8.53 1spqA1 GLU 97 HA 0.13 0.08 0.52 -0.75 4.29 4.26 1spqA1 GLU 97 HB2 0.12 -0.00 0.02 -0.04 2.09 2.18 1spqA1 GLU 97 HB3 0.16 0.06 -0.02 -0.04 1.99 2.16 1spqA1 GLU 97 HG2 0.09 0.07 0.01 -0.04 2.34 2.46 1spqA1 GLU 97 HG3 0.16 -0.05 -0.04 -0.04 2.34 2.37 1spqA1 ARG 98 H 0.17 0.17 -0.24 -0.55 8.46 8.01 1spqA1 ARG 98 HA 0.26 0.09 0.51 -0.75 4.34 4.44 1spqA1 ARG 98 HB2 0.05 0.12 0.04 -0.04 1.90 2.07 1spqA1 ARG 98 HB3 0.06 0.01 -0.03 -0.04 1.80 1.80 1spqA1 ARG 98 HG2 0.08 -0.07 0.06 -0.04 1.67 1.69 1spqA1 ARG 98 HG3 0.03 0.00 0.07 -0.04 1.67 1.74 1spqA1 ARG 98 HD2 0.03 -0.07 -0.07 -0.04 3.22 3.07 1spqA1 ARG 98 HD3 -0.03 0.10 0.01 -0.04 3.22 3.26 1spqA1 ARG 99 H -0.07 0.42 -0.22 -0.55 8.46 8.03 1spqA1 ARG 99 HA -0.09 0.10 0.37 -0.75 4.34 3.97 1spqA1 ARG 99 HB2 -0.72 0.01 0.09 -0.04 1.90 1.25 1spqA1 ARG 99 HB3 -0.54 -0.01 -0.03 -0.04 1.80 1.19 1spqA1 ARG 99 HG2 -0.11 0.09 -0.03 -0.04 1.67 1.58 1spqA1 ARG 99 HG3 -0.12 0.01 -0.17 -0.04 1.67 1.36 1spqA1 ARG 99 HD2 -0.19 -0.08 -0.08 -0.04 3.22 2.83 1spqA1 ARG 99 HD3 -0.11 -0.06 -0.01 -0.04 3.22 2.99 1spqA1 HIS 100 H -0.12 0.42 -0.09 -0.55 8.41 8.07 1spqA1 HIS 100 HA 0.00 0.18 0.52 -0.75 4.63 4.58 1spqA1 HIS 100 HB2 0.00 0.03 0.04 -0.04 3.26 3.29 1spqA1 HIS 100 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.17 1spqA1 HIS 100 HD2 0.01 0.07 -0.15 -0.04 6.97 6.86 1spqA1 HIS 100 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1spqA1 VAL 101 H 0.01 0.24 0.08 -0.55 8.24 8.03 1spqA1 VAL 101 HA -0.17 0.17 0.92 -0.75 4.13 4.30 1spqA1 VAL 101 HB -0.39 0.14 0.16 -0.04 2.12 1.98 1spqA1 VAL 101 HG13 -0.73 -0.00 -0.03 -0.04 0.97 0.17 1spqA1 VAL 101 HG23 -0.06 -0.03 0.05 -0.04 0.95 0.86 1spqA1 PHE 102 H 0.06 0.22 -0.03 -0.55 8.34 8.04 1spqA1 PHE 102 HA 0.01 0.22 0.84 -0.75 4.62 4.94 1spqA1 PHE 102 HB2 0.00 0.03 0.14 -0.04 3.15 3.28 1spqA1 PHE 102 HB3 0.00 -0.02 0.13 -0.04 3.06 3.14 1spqA1 PHE 102 HD2 0.00 0.05 -0.03 -0.04 7.28 7.26 1spqA1 PHE 102 HE2 -0.00 -0.03 -0.06 -0.04 7.38 7.25 1spqA1 PHE 102 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.22 1spqA1 GLY 103 H 0.05 0.06 -0.40 -0.55 8.43 7.59 1spqA1 GLY 103 HA2 0.04 0.15 0.27 -0.51 4.01 3.96 1spqA1 GLY 103 HA3 0.05 0.00 0.19 -0.51 4.01 3.74 1spqA1 GLU 104 H 0.04 0.32 -0.05 -0.55 8.60 8.37 1spqA1 GLU 104 HA 0.04 0.04 0.51 -0.75 4.29 4.12 1spqA1 GLU 104 HB2 0.01 -0.10 -0.17 -0.04 2.09 1.80 1spqA1 GLU 104 HB3 0.02 -0.03 -0.06 -0.04 1.99 1.88 1spqA1 GLU 104 HG2 0.06 0.07 -0.10 -0.04 2.34 2.33 1spqA1 GLU 104 HG3 0.08 0.14 -0.14 -0.04 2.34 2.37 1spqA1 SER 105 H 0.02 0.09 0.22 -0.55 8.46 8.23 1spqA1 SER 105 HA 0.01 0.19 0.53 -0.75 4.49 4.47 1spqA1 SER 105 HB2 0.01 -0.03 0.16 -0.04 3.95 4.05 1spqA1 SER 105 HB3 0.02 0.18 0.15 -0.04 3.93 4.23 1spqA1 ASP 106 H 0.01 0.20 0.17 -0.55 8.40 8.23 1spqA1 ASP 106 HA -0.01 0.12 0.50 -0.75 4.63 4.49 1spqA1 ASP 106 HB2 0.01 -0.03 0.13 -0.04 2.71 2.78 1spqA1 ASP 106 HB3 0.00 0.09 0.00 -0.04 2.70 2.75 1spqA1 GLU 107 H 0.00 0.07 -0.13 -0.55 8.60 7.99 1spqA1 GLU 107 HA -0.01 0.17 0.41 -0.75 4.29 4.10 1spqA1 GLU 107 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 1spqA1 GLU 107 HB3 -0.00 -0.07 0.07 -0.04 1.99 1.95 1spqA1 GLU 107 HG2 -0.02 0.01 -0.33 -0.04 2.34 1.95 1spqA1 GLU 107 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 1spqA1 LEU 108 H -0.01 0.04 -0.22 -0.55 8.37 7.63 1spqA1 LEU 108 HA -0.06 0.10 0.48 -0.75 4.35 4.12 1spqA1 LEU 108 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.69 1spqA1 LEU 108 HB3 -0.00 0.02 0.12 -0.04 1.64 1.74 1spqA1 LEU 108 HG -0.02 0.03 -0.23 -0.04 1.64 1.38 1spqA1 LEU 108 HD13 -0.08 -0.00 0.03 -0.04 0.93 0.83 1spqA1 LEU 108 HD23 0.06 0.00 0.00 -0.04 0.89 0.91 1spqA1 ILE 109 H -0.02 0.48 -0.13 -0.55 8.25 8.03 1spqA1 ILE 109 HA -0.02 -0.01 0.42 -0.75 4.18 3.81 1spqA1 ILE 109 HB -0.02 0.09 0.11 -0.04 1.89 2.03 1spqA1 ILE 109 HG12 -0.01 -0.15 0.01 -0.04 1.49 1.30 1spqA1 ILE 109 HG13 -0.01 -0.03 -0.06 -0.04 1.21 1.07 1spqA1 ILE 109 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 1spqA1 ILE 109 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.65 1spqA1 GLY 110 H -0.02 0.48 -0.24 -0.55 8.43 8.10 1spqA1 GLY 110 HA2 -0.03 0.06 0.39 -0.51 4.01 3.92 1spqA1 GLY 110 HA3 -0.02 0.15 0.29 -0.51 4.01 3.92 1spqA1 GLN 111 H -0.05 0.43 -0.11 -0.55 8.47 8.19 1spqA1 GLN 111 HA -0.06 0.06 0.54 -0.75 4.36 4.15 1spqA1 GLN 111 HB2 -0.11 0.06 0.17 -0.04 2.15 2.23 1spqA1 GLN 111 HB3 -0.14 -0.03 0.04 -0.04 2.02 1.85 1spqA1 GLN 111 HG2 -0.06 -0.01 0.05 -0.04 2.40 2.34 1spqA1 GLN 111 HG3 -0.05 0.12 0.10 -0.04 2.39 2.52 1spqA1 GLN 111 HE21 -0.04 -0.05 -0.03 -0.04 6.97 6.81 1spqA1 GLN 111 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.62 1spqA1 LYS 112 H -0.07 0.45 -0.24 -0.55 8.42 8.00 1spqA1 LYS 112 HA -0.06 0.01 0.40 -0.75 4.32 3.91 1spqA1 LYS 112 HB2 -0.04 0.13 0.14 -0.04 1.87 2.06 1spqA1 LYS 112 HB3 -0.03 -0.05 -0.11 -0.04 1.79 1.57 1spqA1 LYS 112 HG2 -0.11 -0.07 -0.24 -0.04 1.46 1.00 1spqA1 LYS 112 HG3 -0.12 0.11 -0.02 -0.04 1.46 1.40 1spqA1 LYS 112 HD2 -0.01 -0.10 -0.04 -0.04 1.69 1.49 1spqA1 LYS 112 HD3 0.00 0.04 0.04 -0.04 1.68 1.72 1spqA1 LYS 112 HE2 0.08 -0.05 0.12 -0.04 2.99 3.10 1spqA1 LYS 112 HE3 0.02 -0.08 -0.06 -0.04 2.99 2.83 1spqA1 VAL 113 H -0.04 0.53 -0.08 -0.55 8.24 8.09 1spqA1 VAL 113 HA -0.06 -0.03 0.39 -0.75 4.13 3.68 1spqA1 VAL 113 HB -0.06 0.16 0.17 -0.04 2.12 2.34 1spqA1 VAL 113 HG13 -0.13 0.03 -0.21 -0.04 0.97 0.62 1spqA1 VAL 113 HG23 -0.05 -0.00 -0.05 -0.04 0.95 0.81 1spqA1 ALA 114 H -0.05 0.46 -0.11 -0.55 8.40 8.15 1spqA1 ALA 114 HA -0.07 0.16 0.52 -0.75 4.34 4.19 1spqA1 ALA 114 HB3 -0.03 0.01 0.14 -0.04 1.41 1.48 1spqA1 HIS 115 H 0.04 0.39 -0.24 -0.55 8.41 8.06 1spqA1 HIS 115 HA -0.07 0.02 0.48 -0.75 4.63 4.32 1spqA1 HIS 115 HB2 -0.10 0.12 0.16 -0.04 3.26 3.40 1spqA1 HIS 115 HB3 -0.10 0.06 0.16 -0.04 3.20 3.28 1spqA1 HIS 115 HD2 -0.06 0.01 0.02 -0.04 6.97 6.90 1spqA1 HIS 115 HE1 -0.03 -0.11 -0.50 -0.04 7.75 7.07 1spqA1 ALA 116 H -0.04 0.62 -0.03 -0.55 8.40 8.41 1spqA1 ALA 116 HA -0.20 -0.06 0.37 -0.75 4.34 3.70 1spqA1 ALA 116 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.31 1spqA1 LEU 117 H -0.11 0.50 -0.21 -0.55 8.37 8.00 1spqA1 LEU 117 HA -0.15 0.28 0.46 -0.75 4.35 4.19 1spqA1 LEU 117 HB2 -0.12 0.10 0.13 -0.04 1.64 1.70 1spqA1 LEU 117 HB3 -0.14 -0.09 0.03 -0.04 1.64 1.40 1spqA1 LEU 117 HG -0.14 0.07 0.03 -0.04 1.64 1.57 1spqA1 LEU 117 HD13 -0.23 -0.01 -0.02 -0.04 0.93 0.62 1spqA1 LEU 117 HD23 -0.17 0.04 -0.03 -0.04 0.89 0.70 1spqA1 ALA 118 H -0.11 0.44 -0.13 -0.55 8.40 8.05 1spqA1 ALA 118 HA -0.08 0.02 0.52 -0.75 4.34 4.05 1spqA1 ALA 118 HB3 -0.06 0.00 0.14 -0.04 1.41 1.45 1spqA1 GLU 119 H -0.21 0.40 -0.34 -0.55 8.60 7.91 1spqA1 GLU 119 HA -0.13 0.04 0.51 -0.75 4.29 3.97 1spqA1 GLU 119 HB2 -0.28 0.11 0.07 -0.04 2.09 1.94 1spqA1 GLU 119 HB3 -0.18 -0.09 0.03 -0.04 1.99 1.71 1spqA1 GLU 119 HG2 -0.50 0.11 -0.01 -0.04 2.34 1.90 1spqA1 GLU 119 HG3 -0.70 -0.15 -0.07 -0.04 2.34 1.37 1spqA1 GLY 120 H -0.13 0.32 -0.49 -0.55 8.43 7.58 1spqA1 GLY 120 HA2 -0.12 0.03 0.24 -0.51 4.01 3.65 1spqA1 GLY 120 HA3 -0.11 0.06 0.54 -0.51 4.01 4.00 1spqA1 LEU 121 H -0.16 0.36 -0.01 -0.55 8.37 8.02 1spqA1 LEU 121 HA -0.24 0.18 0.78 -0.75 4.35 4.32 1spqA1 LEU 121 HB2 -0.14 -0.05 -0.11 -0.04 1.64 1.31 1spqA1 LEU 121 HB3 -0.15 0.08 -0.09 -0.04 1.64 1.44 1spqA1 LEU 121 HG -0.12 0.00 -0.14 -0.04 1.64 1.34 1spqA1 LEU 121 HD13 -0.05 -0.06 -0.13 -0.04 0.93 0.65 1spqA1 LEU 121 HD23 -0.09 -0.02 -0.23 -0.04 0.89 0.52 1spqA1 GLY 122 H -0.67 0.58 0.34 -0.55 8.43 8.13 1spqA1 GLY 122 HA2 -0.45 0.26 0.84 -0.51 4.01 4.15 1spqA1 GLY 122 HA3 -1.52 -0.01 0.37 -0.51 4.01 2.34 1spqA1 VAL 123 H 0.01 0.59 0.30 -0.55 8.24 8.58 1spqA1 VAL 123 HA 0.17 0.20 1.02 -0.75 4.13 4.76 1spqA1 VAL 123 HB -0.04 0.01 0.06 -0.04 2.12 2.11 1spqA1 VAL 123 HG13 0.00 -0.03 -0.30 -0.04 0.97 0.61 1spqA1 VAL 123 HG23 -0.06 0.02 -0.26 -0.04 0.95 0.62 1spqA1 ILE 124 H 0.22 0.52 0.18 -0.55 8.25 8.62 1spqA1 ILE 124 HA 0.04 0.30 0.88 -0.75 4.18 4.64 1spqA1 ILE 124 HB 0.07 -0.10 0.12 -0.04 1.89 1.93 1spqA1 ILE 124 HG12 -0.23 0.08 -0.16 -0.04 1.49 1.14 1spqA1 ILE 124 HG13 0.16 -0.01 -0.26 -0.04 1.21 1.06 1spqA1 ILE 124 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.64 1spqA1 ILE 124 HD13 -0.07 -0.02 -0.21 -0.04 0.88 0.54 1spqA1 ALA 125 H 0.03 0.65 0.19 -0.55 8.40 8.73 1spqA1 ALA 125 HA 0.01 0.14 0.76 -0.75 4.34 4.50 1spqA1 ALA 125 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 1spqA1 CYS 126 H -0.00 0.55 0.29 -0.55 8.50 8.80 1spqA1 CYS 126 HA -0.02 0.23 0.77 -0.75 4.58 4.81 1spqA1 CYS 126 HB2 -0.05 0.06 -0.36 -0.04 2.97 2.57 1spqA1 CYS 126 HB3 -0.12 -0.07 -0.05 -0.04 2.97 2.69 1spqA1 ILE 127 H -0.01 0.64 0.43 -0.55 8.25 8.77 1spqA1 ILE 127 HA -0.00 0.16 0.76 -0.75 4.18 4.34 1spqA1 ILE 127 HB 0.03 -0.11 0.09 -0.04 1.89 1.86 1spqA1 ILE 127 HG12 0.09 0.14 0.04 -0.04 1.49 1.73 1spqA1 ILE 127 HG13 0.20 -0.12 -0.21 -0.04 1.21 1.04 1spqA1 ILE 127 HG23 -0.01 0.03 -0.32 -0.04 0.93 0.59 1spqA1 ILE 127 HD13 0.01 0.03 -0.13 -0.04 0.88 0.76 1spqA1 GLY 128 H 0.05 0.20 0.14 -0.55 8.43 8.27 1spqA1 GLY 128 HA2 0.14 -0.04 0.42 -0.51 4.01 4.02 1spqA1 GLY 128 HA3 -0.06 0.28 0.69 -0.51 4.01 4.41 1spqA1 GLU 129 H 0.23 0.15 0.23 -0.55 8.60 8.66 1spqA1 GLU 129 HA 0.09 0.17 0.77 -0.75 4.29 4.57 1spqA1 GLU 129 HB2 0.05 0.00 0.05 -0.04 2.09 2.16 1spqA1 GLU 129 HB3 0.12 0.03 0.09 -0.04 1.99 2.19 1spqA1 GLU 129 HG2 0.19 0.08 -0.26 -0.04 2.34 2.30 1spqA1 GLU 129 HG3 -0.01 -0.02 -0.11 -0.04 2.34 2.16 1spqA1 LYS 130 H 0.03 0.14 0.17 -0.55 8.42 8.21 1spqA1 LYS 130 HA 0.05 0.14 0.52 -0.75 4.32 4.27 1spqA1 LYS 130 HB2 -0.05 -0.03 0.10 -0.04 1.87 1.85 1spqA1 LYS 130 HB3 -0.06 -0.06 0.12 -0.04 1.79 1.75 1spqA1 LYS 130 HG2 -0.34 0.08 0.01 -0.04 1.46 1.17 1spqA1 LYS 130 HG3 -0.30 0.01 -0.04 -0.04 1.46 1.09 1spqA1 LYS 130 HD2 -0.77 0.08 -0.00 -0.04 1.69 0.95 1spqA1 LYS 130 HD3 -0.14 -0.04 0.04 -0.04 1.68 1.50 1spqA1 LYS 130 HE2 -0.13 -0.09 0.02 -0.04 2.99 2.74 1spqA1 LYS 130 HE3 -0.28 0.08 0.00 -0.04 2.99 2.75 1spqA1 LEU 131 H 0.07 0.27 0.10 -0.55 8.37 8.26 1spqA1 LEU 131 HA 0.18 0.06 0.38 -0.75 4.35 4.22 1spqA1 LEU 131 HB2 0.16 0.17 0.14 -0.04 1.64 2.06 1spqA1 LEU 131 HB3 0.06 -0.01 0.12 -0.04 1.64 1.76 1spqA1 LEU 131 HG 0.04 -0.03 -0.23 -0.04 1.64 1.38 1spqA1 LEU 131 HD13 0.14 0.01 -0.01 -0.04 0.93 1.03 1spqA1 LEU 131 HD23 0.07 0.06 -0.04 -0.04 0.89 0.94 1spqA1 ASP 132 H 0.00 0.12 -0.04 -0.55 8.40 7.94 1spqA1 ASP 132 HA -0.02 0.15 0.45 -0.75 4.63 4.45 1spqA1 ASP 132 HB2 -0.01 0.07 -0.02 -0.04 2.71 2.71 1spqA1 ASP 132 HB3 -0.01 0.08 0.07 -0.04 2.70 2.81 1spqA1 GLU 133 H -0.01 0.02 -0.41 -0.55 8.60 7.65 1spqA1 GLU 133 HA -0.03 0.12 0.42 -0.75 4.29 4.05 1spqA1 GLU 133 HB2 0.00 -0.01 0.06 -0.04 2.09 2.11 1spqA1 GLU 133 HB3 -0.02 0.03 -0.08 -0.04 1.99 1.88 1spqA1 GLU 133 HG2 -0.01 0.09 -0.01 -0.04 2.34 2.37 1spqA1 GLU 133 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.21 1spqA1 ARG 134 H -0.08 0.46 -0.15 -0.55 8.46 8.14 1spqA1 ARG 134 HA -0.23 -0.07 0.40 -0.75 4.34 3.69 1spqA1 ARG 134 HB2 -0.57 -0.06 0.04 -0.04 1.90 1.27 1spqA1 ARG 134 HB3 -0.32 0.15 0.13 -0.04 1.80 1.73 1spqA1 ARG 134 HG2 -0.84 0.06 -0.09 -0.04 1.67 0.76 1spqA1 ARG 134 HG3 -0.51 0.01 -0.08 -0.04 1.67 1.05 1spqA1 ARG 134 HD2 -2.04 -0.06 -0.03 -0.04 3.22 1.04 1spqA1 ARG 134 HD3 -2.15 0.03 -0.04 -0.04 3.22 1.03 1spqA1 GLU 135 H -0.10 0.47 -0.18 -0.55 8.60 8.25 1spqA1 GLU 135 HA -0.11 0.06 0.38 -0.75 4.29 3.87 1spqA1 GLU 135 HB2 -0.04 0.06 0.11 -0.04 2.09 2.18 1spqA1 GLU 135 HB3 -0.04 0.00 0.03 -0.04 1.99 1.94 1spqA1 GLU 135 HG2 -0.06 0.05 0.03 -0.04 2.34 2.32 1spqA1 GLU 135 HG3 -0.02 -0.03 -0.03 -0.04 2.34 2.22 1spqA1 ALA 136 H -0.06 0.24 -0.36 -0.55 8.40 7.68 1spqA1 ALA 136 HA -0.04 0.14 0.60 -0.75 4.34 4.29 1spqA1 ALA 136 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 1spqA1 GLY 137 H -0.09 0.32 -0.40 -0.55 8.43 7.72 1spqA1 GLY 137 HA2 -0.08 0.04 0.30 -0.51 4.01 3.76 1spqA1 GLY 137 HA3 -0.05 0.13 0.44 -0.51 4.01 4.03 1spqA1 ILE 138 H -0.06 0.40 -0.12 -0.55 8.25 7.92 1spqA1 ILE 138 HA -0.05 0.19 0.74 -0.75 4.18 4.31 1spqA1 ILE 138 HB -0.03 -0.10 0.13 -0.04 1.89 1.86 1spqA1 ILE 138 HG12 -0.03 0.09 -0.02 -0.04 1.49 1.49 1spqA1 ILE 138 HG13 -0.04 -0.08 -0.06 -0.04 1.21 0.99 1spqA1 ILE 138 HG23 -0.02 0.07 -0.16 -0.04 0.93 0.78 1spqA1 ILE 138 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.81 1spqA1 THR 139 H -0.09 0.25 -0.31 -0.55 8.28 7.58 1spqA1 THR 139 HA -0.06 0.00 0.34 -0.75 4.39 3.92 1spqA1 THR 139 HB -0.11 0.05 0.08 -0.04 4.32 4.30 1spqA1 THR 139 HG23 -0.04 0.00 -0.13 -0.04 1.22 1.02 1spqA1 GLU 140 H -0.16 0.20 -0.09 -0.55 8.60 8.00 1spqA1 GLU 140 HA -0.58 0.07 0.33 -0.75 4.29 3.35 1spqA1 GLU 140 HB2 -0.16 0.01 0.05 -0.04 2.09 1.94 1spqA1 GLU 140 HB3 -0.47 0.07 -0.07 -0.04 1.99 1.49 1spqA1 GLU 140 HG2 -0.28 0.01 0.00 -0.04 2.34 2.03 1spqA1 GLU 140 HG3 -0.14 -0.03 0.04 -0.04 2.34 2.17 1spqA1 LYS 141 H -0.12 0.11 -0.28 -0.55 8.42 7.58 1spqA1 LYS 141 HA 0.02 0.09 0.38 -0.75 4.32 4.05 1spqA1 LYS 141 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1spqA1 LYS 141 HB3 -0.03 0.08 0.06 -0.04 1.79 1.87 1spqA1 LYS 141 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.28 1spqA1 LYS 141 HG3 0.05 0.01 0.04 -0.04 1.46 1.51 1spqA1 LYS 141 HD2 0.03 0.02 -0.00 -0.04 1.69 1.69 1spqA1 LYS 141 HD3 0.01 0.00 -0.01 -0.04 1.68 1.63 1spqA1 LYS 141 HE2 0.04 0.01 -0.01 -0.04 2.99 2.98 1spqA1 LYS 141 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1spqA1 VAL 142 H -0.08 0.39 -0.29 -0.55 8.24 7.72 1spqA1 VAL 142 HA -0.01 0.08 0.46 -0.75 4.13 3.91 1spqA1 VAL 142 HB -0.02 0.08 0.16 -0.04 2.12 2.30 1spqA1 VAL 142 HG13 0.03 -0.04 -0.13 -0.04 0.97 0.79 1spqA1 VAL 142 HG23 -0.00 0.02 0.03 -0.04 0.95 0.95 1spqA1 VAL 143 H -0.13 0.50 0.01 -0.55 8.24 8.08 1spqA1 VAL 143 HA -0.03 -0.00 0.39 -0.75 4.13 3.73 1spqA1 VAL 143 HB -0.04 0.02 0.02 -0.04 2.12 2.08 1spqA1 VAL 143 HG13 0.10 -0.00 -0.02 -0.04 0.97 1.00 1spqA1 VAL 143 HG23 -0.34 0.06 -0.05 -0.04 0.95 0.58 1spqA1 PHE 144 H -0.16 0.47 -0.26 -0.55 8.34 7.83 1spqA1 PHE 144 HA -0.62 0.08 0.53 -0.75 4.62 3.86 1spqA1 PHE 144 HB2 -0.05 0.07 0.08 -0.04 3.15 3.21 1spqA1 PHE 144 HB3 -0.09 -0.00 -0.02 -0.04 3.06 2.91 1spqA1 PHE 144 HD2 -0.17 -0.03 -0.13 -0.04 7.28 6.92 1spqA1 PHE 144 HE2 0.04 -0.01 -0.16 -0.04 7.38 7.21 1spqA1 PHE 144 HZ 0.09 -0.01 -0.10 -0.04 7.32 7.26 1spqA1 GLU 145 H 0.02 0.38 -0.19 -0.55 8.60 8.27 1spqA1 GLU 145 HA 0.03 0.06 0.53 -0.75 4.29 4.15 1spqA1 GLU 145 HB2 0.04 0.05 0.16 -0.04 2.09 2.30 1spqA1 GLU 145 HB3 0.01 0.15 0.25 -0.04 1.99 2.36 1spqA1 GLU 145 HG2 0.01 -0.03 -0.21 -0.04 2.34 2.07 1spqA1 GLU 145 HG3 0.03 -0.02 0.03 -0.04 2.34 2.33 1spqA1 GLN 146 H -0.04 0.45 -0.08 -0.55 8.47 8.27 1spqA1 GLN 146 HA -0.02 0.02 0.47 -0.75 4.36 4.08 1spqA1 GLN 146 HB2 -0.03 0.01 0.15 -0.04 2.15 2.24 1spqA1 GLN 146 HB3 -0.02 0.05 0.05 -0.04 2.02 2.06 1spqA1 GLN 146 HG2 0.00 -0.03 0.06 -0.04 2.40 2.40 1spqA1 GLN 146 HG3 0.00 0.13 0.09 -0.04 2.39 2.57 1spqA1 GLN 146 HE21 0.08 0.13 0.08 -0.04 6.97 7.21 1spqA1 GLN 146 HE22 0.05 -0.01 0.03 -0.04 7.69 7.71 1spqA1 THR 147 H -0.18 0.45 -0.25 -0.55 8.28 7.75 1spqA1 THR 147 HA -0.11 0.05 0.39 -0.75 4.39 3.96 1spqA1 THR 147 HB -0.83 0.05 0.13 -0.04 4.32 3.63 1spqA1 THR 147 HG23 -0.46 -0.00 -0.09 -0.04 1.22 0.63 1spqA1 LYS 148 H -0.26 0.51 -0.24 -0.55 8.42 7.87 1spqA1 LYS 148 HA 0.24 0.04 0.44 -0.75 4.32 4.29 1spqA1 LYS 148 HB2 0.14 0.09 0.14 -0.04 1.87 2.21 1spqA1 LYS 148 HB3 0.05 0.08 0.15 -0.04 1.79 2.03 1spqA1 LYS 148 HG2 0.16 -0.04 -0.10 -0.04 1.46 1.43 1spqA1 LYS 148 HG3 0.24 0.01 0.01 -0.04 1.46 1.68 1spqA1 LYS 148 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.72 1spqA1 LYS 148 HD3 0.08 -0.00 -0.00 -0.04 1.68 1.72 1spqA1 LYS 148 HE2 0.08 0.01 -0.07 -0.04 2.99 2.97 1spqA1 LYS 148 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.94 1spqA1 ALA 149 H -0.01 0.39 -0.26 -0.55 8.40 7.98 1spqA1 ALA 149 HA 0.04 0.03 0.30 -0.75 4.34 3.95 1spqA1 ALA 149 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 1spqA1 ILE 150 H 0.01 0.26 -0.47 -0.55 8.25 7.50 1spqA1 ILE 150 HA -0.02 0.06 0.62 -0.75 4.18 4.09 1spqA1 ILE 150 HB 0.04 0.12 0.10 -0.04 1.89 2.11 1spqA1 ILE 150 HG12 -0.02 -0.05 -0.10 -0.04 1.49 1.28 1spqA1 ILE 150 HG13 -0.01 -0.04 -0.12 -0.04 1.21 1.00 1spqA1 ILE 150 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.62 1spqA1 ILE 150 HD13 -0.00 0.01 -0.20 -0.04 0.88 0.65 1spqA1 ALA 151 H 0.17 0.54 -0.01 -0.55 8.40 8.56 1spqA1 ALA 151 HA 0.27 0.02 0.26 -0.75 4.34 4.13 1spqA1 ALA 151 HB3 0.63 0.01 0.04 -0.04 1.41 2.05 1spqA1 ASP 152 H 0.15 0.55 -0.11 -0.55 8.40 8.44 1spqA1 ASP 152 HA 0.10 0.05 0.49 -0.75 4.63 4.51 1spqA1 ASP 152 HB2 0.06 0.08 -0.06 -0.04 2.71 2.74 1spqA1 ASP 152 HB3 0.05 -0.06 -0.03 -0.04 2.70 2.62 1spqA1 ASN 153 H 0.01 0.36 -0.72 -0.55 8.53 7.64 1spqA1 ASN 153 HA -0.02 0.12 0.77 -0.75 4.76 4.87 1spqA1 ASN 153 HB2 -0.04 0.17 0.09 -0.04 2.88 3.05 1spqA1 ASN 153 HB3 -0.06 -0.12 0.17 -0.04 2.79 2.74 1spqA1 ASN 153 HD21 -0.01 -0.14 -0.11 -0.04 7.03 6.73 1spqA1 ASN 153 HD22 -0.00 0.42 0.03 -0.04 7.74 8.15 1spqA1 VAL 154 H -0.05 0.50 -0.16 -0.55 8.24 7.98 1spqA1 VAL 154 HA -0.25 0.13 0.91 -0.75 4.13 4.16 1spqA1 VAL 154 HB -0.61 0.05 0.03 -0.04 2.12 1.55 1spqA1 VAL 154 HG13 -1.29 -0.02 -0.40 -0.04 0.97 -0.78 1spqA1 VAL 154 HG23 -0.62 0.06 -0.24 -0.04 0.95 0.10 1spqA1 LYS 155 H -0.14 0.11 0.05 -0.55 8.42 7.89 1spqA1 LYS 155 HA 0.02 0.23 0.84 -0.75 4.32 4.66 1spqA1 LYS 155 HB2 -0.05 -0.01 0.06 -0.04 1.87 1.83 1spqA1 LYS 155 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.72 1spqA1 LYS 155 HG2 -0.00 0.00 -0.05 -0.04 1.46 1.37 1spqA1 LYS 155 HG3 -0.03 0.01 -0.23 -0.04 1.46 1.17 1spqA1 LYS 155 HD2 -0.04 0.04 -0.03 -0.04 1.69 1.61 1spqA1 LYS 155 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1spqA1 LYS 155 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1spqA1 LYS 155 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1spqA1 ASP 156 H -0.12 0.14 0.04 -0.55 8.40 7.91 1spqA1 ASP 156 HA 0.07 0.16 0.88 -0.75 4.63 4.98 1spqA1 ASP 156 HB2 -0.01 0.06 -0.03 -0.04 2.71 2.69 1spqA1 ASP 156 HB3 -0.05 0.05 0.15 -0.04 2.70 2.81 1spqA1 TRP 157 H 0.33 0.23 0.00 -0.55 7.97 7.98 1spqA1 TRP 157 HA 0.02 0.11 0.32 -0.75 4.62 4.31 1spqA1 TRP 157 HB2 0.02 -0.02 0.02 -0.04 3.23 3.22 1spqA1 TRP 157 HB3 0.03 0.09 0.03 -0.04 3.23 3.34 1spqA1 TRP 157 HD1 0.03 0.04 -0.16 -0.04 7.22 7.09 1spqA1 TRP 157 HE1 0.06 0.14 -0.07 -0.04 10.20 10.29 1spqA1 TRP 157 HE3 0.04 0.05 -0.05 -0.04 7.59 7.59 1spqA1 TRP 157 HZ2 0.15 -0.00 -0.05 -0.04 7.44 7.50 1spqA1 TRP 157 HZ3 0.04 -0.02 -0.14 -0.04 7.13 6.96 1spqA1 TRP 157 HH2 0.07 -0.03 -0.11 -0.04 7.19 7.08 1spqA1 SER 158 H 0.12 0.02 -0.33 -0.55 8.46 7.74 1spqA1 SER 158 HA 0.13 0.16 0.47 -0.75 4.49 4.49 1spqA1 SER 158 HB2 0.06 0.06 0.08 -0.04 3.95 4.11 1spqA1 SER 158 HB3 0.07 -0.06 0.06 -0.04 3.93 3.96 1spqA1 LYS 159 H -0.00 0.20 -0.36 -0.55 8.42 7.70 1spqA1 LYS 159 HA -0.06 0.20 0.74 -0.75 4.32 4.44 1spqA1 LYS 159 HB2 -0.13 0.05 0.07 -0.04 1.87 1.82 1spqA1 LYS 159 HB3 -0.23 0.03 0.19 -0.04 1.79 1.73 1spqA1 LYS 159 HG2 -0.06 -0.16 -0.18 -0.04 1.46 1.03 1spqA1 LYS 159 HG3 -0.11 0.03 -0.04 -0.04 1.46 1.30 1spqA1 LYS 159 HD2 -0.25 0.02 -0.06 -0.04 1.69 1.36 1spqA1 LYS 159 HD3 -0.10 0.02 -0.13 -0.04 1.68 1.42 1spqA1 LYS 159 HE2 -0.07 -0.07 -0.06 -0.04 2.99 2.74 1spqA1 LYS 159 HE3 -0.12 0.05 -0.07 -0.04 2.99 2.80 1spqA1 VAL 160 H 0.09 0.46 -0.26 -0.55 8.24 7.98 1spqA1 VAL 160 HA 0.06 0.19 1.07 -0.75 4.13 4.70 1spqA1 VAL 160 HB 0.05 0.03 0.05 -0.04 2.12 2.22 1spqA1 VAL 160 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.66 1spqA1 VAL 160 HG23 -0.38 -0.01 -0.16 -0.04 0.95 0.36 1spqA1 VAL 161 H 0.11 0.63 0.36 -0.55 8.24 8.79 1spqA1 VAL 161 HA 0.00 0.26 0.74 -0.75 4.13 4.38 1spqA1 VAL 161 HB -0.32 -0.11 0.04 -0.04 2.12 1.69 1spqA1 VAL 161 HG13 -0.52 -0.00 -0.26 -0.04 0.97 0.14 1spqA1 VAL 161 HG23 -0.50 0.02 -0.22 -0.04 0.95 0.20 1spqA1 LEU 162 H 0.04 0.59 0.23 -0.55 8.37 8.69 1spqA1 LEU 162 HA 0.06 0.21 0.87 -0.75 4.35 4.73 1spqA1 LEU 162 HB2 0.20 0.03 0.00 -0.04 1.64 1.83 1spqA1 LEU 162 HB3 0.06 -0.01 0.13 -0.04 1.64 1.78 1spqA1 LEU 162 HG 0.04 -0.07 -0.18 -0.04 1.64 1.38 1spqA1 LEU 162 HD13 0.10 0.05 -0.06 -0.04 0.93 0.98 1spqA1 LEU 162 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 1spqA1 ALA 163 H 0.02 0.73 0.24 -0.55 8.40 8.84 1spqA1 ALA 163 HA 0.04 0.32 0.98 -0.75 4.34 4.92 1spqA1 ALA 163 HB3 -0.01 -0.02 -0.19 -0.04 1.41 1.15 1spqA1 TYR 164 H 0.13 0.61 0.26 -0.55 8.29 8.73 1spqA1 TYR 164 HA -0.04 0.19 0.90 -0.75 4.56 4.86 1spqA1 TYR 164 HB2 -0.10 0.05 -0.02 -0.04 3.06 2.95 1spqA1 TYR 164 HB3 0.02 0.04 0.14 -0.04 2.98 3.13 1spqA1 TYR 164 HD2 0.21 0.02 -0.09 -0.04 7.15 7.24 1spqA1 TYR 164 HE2 0.21 -0.08 -0.07 -0.04 6.85 6.88 1spqA1 GLU 165 H -0.31 0.84 0.39 -0.55 8.60 8.97 1spqA1 GLU 165 HA -0.48 0.13 0.66 -0.75 4.29 3.85 1spqA1 GLU 165 HB2 -0.25 0.03 0.12 -0.04 2.09 1.95 1spqA1 GLU 165 HB3 -0.29 -0.06 -0.15 -0.04 1.99 1.45 1spqA1 GLU 165 HG2 -0.27 0.19 -0.08 -0.04 2.34 2.14 1spqA1 GLU 165 HG3 -0.23 0.07 -0.15 -0.04 2.34 1.99 1spqA1 PRO 166 HA -0.17 0.10 0.82 -0.51 4.44 4.68 1spqA1 PRO 166 HB2 -1.19 -0.08 0.12 -0.04 2.28 1.09 1spqA1 PRO 166 HB3 0.07 0.08 0.09 -0.04 2.02 2.22 1spqA1 PRO 166 HG2 -0.40 -0.02 0.17 -0.04 2.03 1.74 1spqA1 PRO 166 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1spqA1 PRO 166 HD2 -0.51 0.16 0.03 -0.04 3.68 3.32 1spqA1 PRO 166 HD3 -0.56 0.22 0.02 -0.04 3.65 3.29 1spqA1 VAL 167 H -0.11 0.39 -0.05 -0.55 8.24 7.93 1spqA1 VAL 167 HA -0.15 0.04 0.36 -0.75 4.13 3.63 1spqA1 VAL 167 HB 0.02 0.06 -0.12 -0.04 2.12 2.03 1spqA1 VAL 167 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 1spqA1 VAL 167 HG23 0.01 0.03 -0.12 -0.04 0.95 0.83 1spqA1 TRP 168 H 0.14 0.26 -0.17 -0.55 7.97 7.65 1spqA1 TRP 168 HA -0.03 -0.03 0.26 -0.75 4.62 4.07 1spqA1 TRP 168 HB2 -0.01 0.06 -0.10 -0.04 3.23 3.15 1spqA1 TRP 168 HB3 -0.02 -0.02 -0.51 -0.04 3.23 2.65 1spqA1 TRP 168 HD1 0.02 0.18 0.02 -0.04 7.22 7.39 1spqA1 TRP 168 HE1 0.15 0.00 0.01 -0.04 10.20 10.32 1spqA1 TRP 168 HE3 0.01 0.05 -0.38 -0.04 7.59 7.23 1spqA1 TRP 168 HZ2 0.12 -0.02 -0.03 -0.04 7.44 7.47 1spqA1 TRP 168 HZ3 0.03 0.06 -0.13 -0.04 7.13 7.05 1spqA1 TRP 168 HH2 0.06 0.06 -0.02 -0.04 7.19 7.25 1spqA1 ALA 169 H -1.23 0.10 -0.37 -0.55 8.40 6.35 1spqA1 ALA 169 HA -0.20 0.09 0.50 -0.75 4.34 3.98 1spqA1 ALA 169 HB3 -1.10 0.02 -0.09 -0.04 1.41 0.21 1spqA1 ILE 170 H -0.29 0.15 -0.34 -0.55 8.25 7.22 1spqA1 ILE 170 HA -0.10 0.23 0.75 -0.75 4.18 4.31 1spqA1 ILE 170 HB -0.18 0.03 0.05 -0.04 1.89 1.75 1spqA1 ILE 170 HG12 -0.13 -0.06 -0.03 -0.04 1.49 1.23 1spqA1 ILE 170 HG13 -0.15 0.21 -0.23 -0.04 1.21 1.00 1spqA1 ILE 170 HG23 -0.07 -0.01 0.04 -0.04 0.93 0.85 1spqA1 ILE 170 HD13 -0.29 -0.06 -0.04 -0.04 0.88 0.45 1spqA1 GLY 173 HA2 0.00 0.01 0.26 -0.51 4.01 3.76 1spqA1 GLY 173 HA3 0.01 -0.08 0.25 -0.51 4.01 3.69 1spqA1 LYS 174 H 0.01 0.35 0.33 -0.55 8.42 8.55 1spqA1 LYS 174 HA 0.08 0.16 0.92 -0.75 4.32 4.73 1spqA1 LYS 174 HB2 0.22 -0.05 0.02 -0.04 1.87 2.02 1spqA1 LYS 174 HB3 0.29 -0.08 0.12 -0.04 1.79 2.08 1spqA1 LYS 174 HG2 0.11 0.12 -0.25 -0.04 1.46 1.41 1spqA1 LYS 174 HG3 0.15 0.11 -0.15 -0.04 1.46 1.53 1spqA1 LYS 174 HD2 0.30 -0.04 -0.09 -0.04 1.69 1.82 1spqA1 LYS 174 HD3 0.25 -0.04 -0.03 -0.04 1.68 1.81 1spqA1 LYS 174 HE2 0.09 0.06 -0.07 -0.04 2.99 3.03 1spqA1 LYS 174 HE3 0.08 -0.06 -0.04 -0.04 2.99 2.93 1spqA1 THR 175 H 0.14 0.19 0.19 -0.55 8.28 8.25 1spqA1 THR 175 HA -0.02 0.18 0.97 -0.75 4.39 4.77 1spqA1 THR 175 HB 0.04 0.01 0.00 -0.04 4.32 4.33 1spqA1 THR 175 HG23 0.03 0.03 -0.15 -0.04 1.22 1.08 1spqA1 LYS 176 H -0.01 0.22 0.17 -0.55 8.42 8.25 1spqA1 LYS 176 HA 0.29 0.13 0.92 -0.75 4.32 4.91 1spqA1 LYS 176 HB2 -0.19 -0.03 0.06 -0.04 1.87 1.67 1spqA1 LYS 176 HB3 0.13 0.03 0.03 -0.04 1.79 1.94 1spqA1 LYS 176 HG2 0.62 0.02 0.07 -0.04 1.46 2.12 1spqA1 LYS 176 HG3 0.15 -0.05 -0.01 -0.04 1.46 1.50 1spqA1 LYS 176 HD2 0.30 0.00 -0.09 -0.04 1.69 1.86 1spqA1 LYS 176 HD3 0.26 0.02 -0.10 -0.04 1.68 1.83 1spqA1 LYS 176 HE2 0.67 -0.05 -0.05 -0.04 2.99 3.51 1spqA1 LYS 176 HE3 0.55 0.03 -0.17 -0.04 2.99 3.36 1spqA1 THR 177 H 0.15 0.10 0.16 -0.55 8.28 8.14 1spqA1 THR 177 HA 0.03 0.25 0.60 -0.75 4.39 4.53 1spqA1 THR 177 HB 0.03 0.09 0.16 -0.04 4.32 4.55 1spqA1 THR 177 HG23 0.07 0.04 0.01 -0.04 1.22 1.30 1spqA1 PRO 178 HA -0.12 0.10 0.56 -0.51 4.44 4.48 1spqA1 PRO 178 HB2 -0.03 0.06 -0.01 -0.04 2.28 2.25 1spqA1 PRO 178 HB3 -0.05 0.14 -0.02 -0.04 2.02 2.05 1spqA1 PRO 178 HG2 -0.01 0.09 0.05 -0.04 2.03 2.12 1spqA1 PRO 178 HG3 -0.03 0.09 0.07 -0.04 2.03 2.12 1spqA1 PRO 178 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 1spqA1 PRO 178 HD3 0.00 0.19 0.26 -0.04 3.65 4.06 1spqA1 GLN 179 H -0.01 0.14 -0.10 -0.55 8.47 7.96 1spqA1 GLN 179 HA -0.02 0.15 0.53 -0.75 4.36 4.27 1spqA1 GLN 179 HB2 -0.00 0.05 0.10 -0.04 2.15 2.25 1spqA1 GLN 179 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 1spqA1 GLN 179 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1spqA1 GLN 179 HG3 -0.01 0.06 0.04 -0.04 2.39 2.44 1spqA1 GLN 179 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 1spqA1 GLN 179 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 1spqA1 GLN 180 H 0.04 0.06 -0.26 -0.55 8.47 7.77 1spqA1 GLN 180 HA 0.06 0.09 0.42 -0.75 4.36 4.17 1spqA1 GLN 180 HB2 0.15 0.08 0.14 -0.04 2.15 2.49 1spqA1 GLN 180 HB3 0.19 0.01 0.03 -0.04 2.02 2.21 1spqA1 GLN 180 HG2 0.07 0.06 0.04 -0.04 2.40 2.53 1spqA1 GLN 180 HG3 0.07 -0.05 0.05 -0.04 2.39 2.42 1spqA1 GLN 180 HE21 0.08 0.07 0.05 -0.04 6.97 7.14 1spqA1 GLN 180 HE22 0.04 0.03 0.03 -0.04 7.69 7.75 1spqA1 ALA 181 H 0.01 0.35 -0.23 -0.55 8.40 7.98 1spqA1 ALA 181 HA 0.20 0.01 0.47 -0.75 4.34 4.25 1spqA1 ALA 181 HB3 -0.27 0.05 0.08 -0.04 1.41 1.23 1spqA1 GLN 182 H -0.05 0.48 -0.10 -0.55 8.47 8.25 1spqA1 GLN 182 HA -0.05 0.03 0.38 -0.75 4.36 3.96 1spqA1 GLN 182 HB2 -0.07 0.04 0.16 -0.04 2.15 2.24 1spqA1 GLN 182 HB3 -0.03 0.10 0.21 -0.04 2.02 2.26 1spqA1 GLN 182 HG2 -0.04 0.02 0.03 -0.04 2.40 2.37 1spqA1 GLN 182 HG3 0.01 0.03 -0.24 -0.04 2.39 2.15 1spqA1 GLN 182 HE21 0.09 0.07 -0.01 -0.04 6.97 7.08 1spqA1 GLN 182 HE22 0.06 0.06 -0.02 -0.04 7.69 7.75 1spqA1 GLU 183 H 0.03 0.40 -0.29 -0.55 8.60 8.20 1spqA1 GLU 183 HA 0.03 0.05 0.38 -0.75 4.29 4.00 1spqA1 GLU 183 HB2 0.03 0.09 0.15 -0.04 2.09 2.31 1spqA1 GLU 183 HB3 0.01 -0.04 0.01 -0.04 1.99 1.94 1spqA1 GLU 183 HG2 0.02 -0.01 0.03 -0.04 2.34 2.33 1spqA1 GLU 183 HG3 0.02 0.15 0.06 -0.04 2.34 2.53 1spqA1 VAL 184 H 0.03 0.38 -0.18 -0.55 8.24 7.92 1spqA1 VAL 184 HA -0.08 0.01 0.46 -0.75 4.13 3.76 1spqA1 VAL 184 HB -0.18 0.15 0.13 -0.04 2.12 2.18 1spqA1 VAL 184 HG13 -0.83 -0.02 -0.15 -0.04 0.97 -0.08 1spqA1 VAL 184 HG23 -0.13 0.00 0.01 -0.04 0.95 0.79 1spqA1 HIS 185 H 0.21 0.50 -0.10 -0.55 8.41 8.48 1spqA1 HIS 185 HA 0.01 0.01 0.38 -0.75 4.63 4.27 1spqA1 HIS 185 HB2 0.03 -0.02 0.04 -0.04 3.26 3.27 1spqA1 HIS 185 HB3 0.04 0.23 -0.08 -0.04 3.20 3.35 1spqA1 HIS 185 HD2 0.08 0.14 0.03 -0.04 6.97 7.18 1spqA1 HIS 185 HE1 0.15 -0.07 -0.50 -0.04 7.75 7.29 1spqA1 GLU 186 H 0.11 0.52 -0.18 -0.55 8.60 8.50 1spqA1 GLU 186 HA 0.09 0.09 0.41 -0.75 4.29 4.12 1spqA1 GLU 186 HB2 0.07 0.10 0.12 -0.04 2.09 2.34 1spqA1 GLU 186 HB3 0.07 0.06 0.09 -0.04 1.99 2.16 1spqA1 GLU 186 HG2 0.06 -0.03 -0.04 -0.04 2.34 2.29 1spqA1 GLU 186 HG3 0.07 0.02 0.03 -0.04 2.34 2.42 1spqA1 LYS 187 H 0.08 0.34 -0.26 -0.55 8.42 8.03 1spqA1 LYS 187 HA 0.15 0.05 0.50 -0.75 4.32 4.27 1spqA1 LYS 187 HB2 0.09 0.11 0.17 -0.04 1.87 2.20 1spqA1 LYS 187 HB3 0.35 -0.07 0.00 -0.04 1.79 2.04 1spqA1 LYS 187 HG2 0.13 -0.04 0.02 -0.04 1.46 1.54 1spqA1 LYS 187 HG3 0.08 0.09 0.06 -0.04 1.46 1.65 1spqA1 LYS 187 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.62 1spqA1 LYS 187 HD3 0.02 -0.09 -0.01 -0.04 1.68 1.56 1spqA1 LYS 187 HE2 0.03 0.05 -0.01 -0.04 2.99 3.02 1spqA1 LYS 187 HE3 -0.00 -0.07 -0.05 -0.04 2.99 2.82 1spqA1 LEU 188 H 0.10 0.52 -0.10 -0.55 8.37 8.34 1spqA1 LEU 188 HA 0.25 -0.03 0.39 -0.75 4.35 4.21 1spqA1 LEU 188 HB2 -0.01 0.19 0.14 -0.04 1.64 1.92 1spqA1 LEU 188 HB3 0.02 0.00 -0.04 -0.04 1.64 1.58 1spqA1 LEU 188 HG -0.04 0.07 0.01 -0.04 1.64 1.64 1spqA1 LEU 188 HD13 -0.17 -0.02 -0.13 -0.04 0.93 0.57 1spqA1 LEU 188 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.75 1spqA1 ARG 189 H 0.08 0.44 -0.26 -0.55 8.46 8.17 1spqA1 ARG 189 HA 0.03 0.06 0.51 -0.75 4.34 4.19 1spqA1 ARG 189 HB2 0.06 0.14 0.14 -0.04 1.90 2.19 1spqA1 ARG 189 HB3 0.05 0.02 0.07 -0.04 1.80 1.89 1spqA1 ARG 189 HG2 -0.00 -0.16 -0.00 -0.04 1.67 1.47 1spqA1 ARG 189 HG3 0.00 0.10 0.12 -0.04 1.67 1.85 1spqA1 ARG 189 HD2 0.03 -0.11 -0.03 -0.04 3.22 3.07 1spqA1 ARG 189 HD3 0.01 0.14 -0.04 -0.04 3.22 3.29 1spqA1 GLY 190 H 0.08 0.42 -0.14 -0.55 8.43 8.24 1spqA1 GLY 190 HA2 0.00 0.01 0.47 -0.51 4.01 3.98 1spqA1 GLY 190 HA3 0.05 0.05 0.31 -0.51 4.01 3.90 1spqA1 TRP 191 H 0.20 0.50 -0.23 -0.55 7.97 7.89 1spqA1 TRP 191 HA -0.13 -0.01 0.45 -0.75 4.62 4.18 1spqA1 TRP 191 HB2 -0.46 0.01 0.10 -0.04 3.23 2.84 1spqA1 TRP 191 HB3 -0.13 0.21 0.11 -0.04 3.23 3.38 1spqA1 TRP 191 HD1 -1.13 -0.03 -0.01 -0.04 7.22 6.01 1spqA1 TRP 191 HE1 -0.48 -0.02 -0.02 -0.04 10.20 9.63 1spqA1 TRP 191 HE3 -0.09 0.09 -0.33 -0.04 7.59 7.22 1spqA1 TRP 191 HZ2 -0.43 -0.02 -0.02 -0.04 7.44 6.94 1spqA1 TRP 191 HZ3 0.03 0.04 -0.16 -0.04 7.13 7.00 1spqA1 TRP 191 HH2 -0.04 0.02 -0.08 -0.04 7.19 7.05 1spqA1 LEU 192 H 0.18 0.45 -0.19 -0.55 8.37 8.25 1spqA1 LEU 192 HA -0.01 -0.00 0.32 -0.75 4.35 3.91 1spqA1 LEU 192 HB2 -0.07 0.17 0.16 -0.04 1.64 1.85 1spqA1 LEU 192 HB3 -0.26 -0.08 -0.09 -0.04 1.64 1.16 1spqA1 LEU 192 HG 0.12 0.12 0.03 -0.04 1.64 1.86 1spqA1 LEU 192 HD13 -0.18 0.01 -0.08 -0.04 0.93 0.64 1spqA1 LEU 192 HD23 -0.38 -0.02 -0.09 -0.04 0.89 0.35 1spqA1 LYS 193 H -0.07 0.53 -0.12 -0.55 8.42 8.20 1spqA1 LYS 193 HA -0.12 0.08 0.21 -0.75 4.32 3.74 1spqA1 LYS 193 HB2 -0.07 0.05 0.11 -0.04 1.87 1.93 1spqA1 LYS 193 HB3 -0.10 0.16 0.10 -0.04 1.79 1.91 1spqA1 LYS 193 HG2 -0.10 0.00 -0.29 -0.04 1.46 1.03 1spqA1 LYS 193 HG3 -0.08 -0.09 -0.02 -0.04 1.46 1.22 1spqA1 LYS 193 HD2 -0.05 0.03 -0.00 -0.04 1.69 1.63 1spqA1 LYS 193 HD3 -0.06 0.00 -0.03 -0.04 1.68 1.55 1spqA1 LYS 193 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.89 1spqA1 LYS 193 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1spqA1 SER 194 H -0.26 0.29 -0.46 -0.55 8.46 7.48 1spqA1 SER 194 HA -0.23 0.11 0.49 -0.75 4.49 4.10 1spqA1 SER 194 HB2 -0.41 0.11 0.08 -0.04 3.95 3.70 1spqA1 SER 194 HB3 -0.47 -0.02 -0.07 -0.04 3.93 3.33 1spqA1 HIS 195 H -0.56 0.49 0.06 -0.55 8.41 7.86 1spqA1 HIS 195 HA -0.40 0.07 0.61 -0.75 4.63 4.16 1spqA1 HIS 195 HB2 -1.62 0.08 0.02 -0.04 3.26 1.70 1spqA1 HIS 195 HB3 -0.85 -0.03 0.05 -0.04 3.20 2.32 1spqA1 HIS 195 HD2 -0.35 0.02 0.02 -0.04 6.97 6.61 1spqA1 HIS 195 HE1 -0.45 -0.06 -0.02 -0.04 7.75 7.18 1spqA1 VAL 196 H -0.24 0.39 -0.25 -0.55 8.24 7.59 1spqA1 VAL 196 HA -0.05 0.18 0.75 -0.75 4.13 4.27 1spqA1 VAL 196 HB -0.26 -0.08 0.15 -0.04 2.12 1.89 1spqA1 VAL 196 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.82 1spqA1 VAL 196 HG23 -0.12 0.00 -0.14 -0.04 0.95 0.65 1spqA1 SER 197 H -0.16 0.29 0.15 -0.55 8.46 8.19 1spqA1 SER 197 HA -0.10 0.23 0.45 -0.75 4.49 4.32 1spqA1 SER 197 HB2 -0.05 -0.10 0.19 -0.04 3.95 3.96 1spqA1 SER 197 HB3 -0.05 0.27 -0.05 -0.04 3.93 4.06 1spqA1 ASP 198 H -0.07 0.19 0.20 -0.55 8.40 8.19 1spqA1 ASP 198 HA -0.07 0.10 0.54 -0.75 4.63 4.45 1spqA1 ASP 198 HB2 -0.04 -0.04 0.15 -0.04 2.71 2.74 1spqA1 ASP 198 HB3 -0.04 0.04 0.01 -0.04 2.70 2.68 1spqA1 ALA 199 H -0.04 0.09 -0.08 -0.55 8.40 7.82 1spqA1 ALA 199 HA -0.02 0.12 0.36 -0.75 4.34 4.05 1spqA1 ALA 199 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1spqA1 VAL 200 H -0.08 0.06 -0.33 -0.55 8.24 7.35 1spqA1 VAL 200 HA -0.06 0.11 0.42 -0.75 4.13 3.85 1spqA1 VAL 200 HB -0.22 -0.00 0.04 -0.04 2.12 1.90 1spqA1 VAL 200 HG13 -0.72 0.02 -0.17 -0.04 0.97 0.06 1spqA1 VAL 200 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.84 1spqA1 ALA 201 H -0.12 0.42 -0.14 -0.55 8.40 8.00 1spqA1 ALA 201 HA -0.12 0.04 0.45 -0.75 4.34 3.95 1spqA1 ALA 201 HB3 -0.07 0.00 0.08 -0.04 1.41 1.38 1spqA1 GLN 202 H -0.04 0.34 -0.22 -0.55 8.47 8.00 1spqA1 GLN 202 HA -0.01 0.05 0.37 -0.75 4.36 4.01 1spqA1 GLN 202 HB2 -0.02 0.10 0.14 -0.04 2.15 2.32 1spqA1 GLN 202 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.97 1spqA1 GLN 202 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 1spqA1 GLN 202 HG3 -0.01 -0.08 0.01 -0.04 2.39 2.27 1spqA1 GLN 202 HE21 0.01 0.04 0.04 -0.04 6.97 7.01 1spqA1 GLN 202 HE22 -0.00 -0.05 0.03 -0.04 7.69 7.64 1spqA1 SER 203 H -0.02 0.14 -0.42 -0.55 8.46 7.62 1spqA1 SER 203 HA 0.03 0.24 0.79 -0.75 4.49 4.79 1spqA1 SER 203 HB2 0.05 -0.05 0.09 -0.04 3.95 3.99 1spqA1 SER 203 HB3 0.02 -0.05 -0.00 -0.04 3.93 3.86 1spqA1 THR 204 H -0.01 0.31 -0.13 -0.55 8.28 7.90 1spqA1 THR 204 HA 0.09 0.10 0.58 -0.75 4.39 4.40 1spqA1 THR 204 HB -0.06 -0.01 0.09 -0.04 4.32 4.30 1spqA1 THR 204 HG23 0.16 0.02 -0.12 -0.04 1.22 1.24 1spqA1 ARG 205 H 0.06 0.20 0.22 -0.55 8.46 8.38 1spqA1 ARG 205 HA 0.04 0.14 0.62 -0.75 4.34 4.38 1spqA1 ARG 205 HB2 -0.07 -0.03 0.16 -0.04 1.90 1.93 1spqA1 ARG 205 HB3 -0.07 -0.08 -0.13 -0.04 1.80 1.48 1spqA1 ARG 205 HG2 0.04 0.13 -0.01 -0.04 1.67 1.79 1spqA1 ARG 205 HG3 0.05 0.03 -0.08 -0.04 1.67 1.63 1spqA1 ARG 205 HD2 0.09 -0.04 0.03 -0.04 3.22 3.26 1spqA1 ARG 205 HD3 0.06 0.06 0.07 -0.04 3.22 3.38 1spqA1 ILE 206 H 0.06 0.27 0.15 -0.55 8.25 8.18 1spqA1 ILE 206 HA 0.02 0.23 0.95 -0.75 4.18 4.63 1spqA1 ILE 206 HB 0.15 0.12 0.23 -0.04 1.89 2.34 1spqA1 ILE 206 HG12 0.02 -0.05 -0.17 -0.04 1.49 1.26 1spqA1 ILE 206 HG13 0.04 0.15 -0.31 -0.04 1.21 1.05 1spqA1 ILE 206 HG23 -0.22 -0.04 -0.07 -0.04 0.93 0.55 1spqA1 ILE 206 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1spqA1 ILE 207 H 0.04 0.63 0.20 -0.55 8.25 8.57 1spqA1 ILE 207 HA 0.13 0.16 0.72 -0.75 4.18 4.43 1spqA1 ILE 207 HB 0.05 -0.04 -0.64 -0.04 1.89 1.22 1spqA1 ILE 207 HG12 -0.02 0.13 -0.32 -0.04 1.49 1.24 1spqA1 ILE 207 HG13 0.06 -0.16 -0.43 -0.04 1.21 0.65 1spqA1 ILE 207 HG23 -0.04 0.03 -0.47 -0.04 0.93 0.41 1spqA1 ILE 207 HD13 0.05 0.02 -0.46 -0.04 0.88 0.46 1spqA1 TYR 208 H 0.27 0.69 0.36 -0.55 8.29 9.06 1spqA1 TYR 208 HA 0.34 0.11 0.87 -0.75 4.56 5.12 1spqA1 TYR 208 HB2 0.22 0.04 0.09 -0.04 3.06 3.37 1spqA1 TYR 208 HB3 0.36 0.10 0.21 -0.04 2.98 3.61 1spqA1 TYR 208 HD2 0.37 0.07 -0.05 -0.04 7.15 7.51 1spqA1 TYR 208 HE2 0.12 0.05 -0.13 -0.04 6.85 6.85 1spqA1 GLY 209 H -0.34 0.68 0.33 -0.55 8.43 8.55 1spqA1 GLY 209 HA2 -0.14 0.31 0.80 -0.51 4.01 4.47 1spqA1 GLY 209 HA3 -0.19 -0.06 0.19 -0.51 4.01 3.43 1spqA1 GLY 210 H -1.75 0.03 0.02 -0.55 8.43 6.18 1spqA1 GLY 210 HA2 -0.38 0.09 0.70 -0.51 4.01 3.91 1spqA1 GLY 210 HA3 -0.49 -0.02 0.37 -0.51 4.01 3.37 1spqA1 SER 211 H -0.09 0.11 0.09 -0.55 8.46 8.02 1spqA1 SER 211 HA -0.07 0.00 0.40 -0.75 4.49 4.07 1spqA1 SER 211 HB2 -0.06 0.04 0.08 -0.04 3.95 3.96 1spqA1 SER 211 HB3 -0.04 -0.00 0.18 -0.04 3.93 4.02 1spqA1 VAL 212 H -0.05 0.14 0.23 -0.55 8.24 8.01 1spqA1 VAL 212 HA -0.08 0.15 0.90 -0.75 4.13 4.34 1spqA1 VAL 212 HB -0.11 -0.09 0.06 -0.04 2.12 1.94 1spqA1 VAL 212 HG13 -0.61 0.01 -0.15 -0.04 0.97 0.18 1spqA1 VAL 212 HG23 -0.01 0.11 -0.24 -0.04 0.95 0.77 1spqA1 THR 213 H -0.07 0.17 0.11 -0.55 8.28 7.94 1spqA1 THR 213 HA -0.02 0.22 0.74 -0.75 4.39 4.57 1spqA1 THR 213 HB -0.01 -0.02 0.15 -0.04 4.32 4.39 1spqA1 THR 213 HG23 -0.02 0.04 -0.21 -0.04 1.22 0.99 1spqA1 GLY 214 H -0.01 0.18 0.10 -0.55 8.43 8.16 1spqA1 GLY 214 HA2 -0.02 0.17 0.41 -0.51 4.01 4.06 1spqA1 GLY 214 HA3 -0.00 0.08 0.30 -0.51 4.01 3.88 1spqA1 GLY 215 H -0.01 -0.02 -0.24 -0.55 8.43 7.61 1spqA1 GLY 215 HA2 -0.00 0.19 0.51 -0.51 4.01 4.19 1spqA1 GLY 215 HA3 -0.01 0.03 0.25 -0.51 4.01 3.77 1spqA1 ASN 216 H -0.03 0.07 -0.19 -0.55 8.53 7.83 1spqA1 ASN 216 HA -0.01 0.27 0.97 -0.75 4.76 5.24 1spqA1 ASN 216 HB2 -0.01 0.02 0.15 -0.04 2.88 3.00 1spqA1 ASN 216 HB3 -0.01 -0.00 -0.03 -0.04 2.79 2.71 1spqA1 ASN 216 HD21 0.01 0.42 0.13 -0.04 7.03 7.55 1spqA1 ASN 216 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1spqA1 CYS 217 H -0.04 0.25 -0.17 -0.55 8.50 8.00 1spqA1 CYS 217 HA -0.12 0.03 0.27 -0.75 4.58 4.01 1spqA1 CYS 217 HB2 -0.06 0.07 0.04 -0.04 2.97 2.98 1spqA1 CYS 217 HB3 -0.23 0.01 0.04 -0.04 2.97 2.75 1spqA1 LYS 218 H 0.03 0.10 -0.20 -0.55 8.42 7.80 1spqA1 LYS 218 HA 0.07 0.28 0.39 -0.75 4.32 4.30 1spqA1 LYS 218 HB2 0.02 -0.10 0.05 -0.04 1.87 1.80 1spqA1 LYS 218 HB3 0.02 0.07 0.01 -0.04 1.79 1.84 1spqA1 LYS 218 HG2 0.02 0.33 0.09 -0.04 1.46 1.86 1spqA1 LYS 218 HG3 0.02 -0.12 0.03 -0.04 1.46 1.35 1spqA1 LYS 218 HD2 0.01 -0.10 0.00 -0.04 1.69 1.56 1spqA1 LYS 218 HD3 0.01 0.07 -0.01 -0.04 1.68 1.71 1spqA1 LYS 218 HE2 0.01 -0.09 -0.01 -0.04 2.99 2.86 1spqA1 LYS 218 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.88 1spqA1 GLU 219 H 0.03 0.08 -0.16 -0.55 8.60 8.01 1spqA1 GLU 219 HA 0.01 0.15 0.58 -0.75 4.29 4.28 1spqA1 GLU 219 HB2 0.01 0.00 0.11 -0.04 2.09 2.16 1spqA1 GLU 219 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.94 1spqA1 GLU 219 HG2 -0.01 0.03 0.07 -0.04 2.34 2.39 1spqA1 GLU 219 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 1spqA1 LEU 220 H 0.07 0.32 -0.11 -0.55 8.37 8.10 1spqA1 LEU 220 HA 0.00 -0.04 0.53 -0.75 4.35 4.09 1spqA1 LEU 220 HB2 0.27 0.11 0.14 -0.04 1.64 2.12 1spqA1 LEU 220 HB3 0.35 0.00 0.00 -0.04 1.64 1.96 1spqA1 LEU 220 HG -0.01 -0.03 0.08 -0.04 1.64 1.64 1spqA1 LEU 220 HD13 0.07 -0.00 -0.08 -0.04 0.93 0.88 1spqA1 LEU 220 HD23 -0.31 -0.02 0.02 -0.04 0.89 0.54 1spqA1 ALA 221 H 0.23 0.44 -0.23 -0.55 8.40 8.29 1spqA1 ALA 221 HA 0.10 0.04 0.32 -0.75 4.34 4.05 1spqA1 ALA 221 HB3 0.15 0.02 -0.01 -0.04 1.41 1.53 1spqA1 SER 222 H 0.02 0.18 -0.45 -0.55 8.46 7.67 1spqA1 SER 222 HA -0.01 0.16 0.64 -0.75 4.49 4.52 1spqA1 SER 222 HB2 -0.02 -0.08 0.13 -0.04 3.95 3.93 1spqA1 SER 222 HB3 -0.01 0.07 0.11 -0.04 3.93 4.07 1spqA1 GLN 223 H -0.03 0.31 -0.29 -0.55 8.47 7.91 1spqA1 GLN 223 HA -0.17 -0.01 0.49 -0.75 4.36 3.91 1spqA1 GLN 223 HB2 -0.09 0.07 0.16 -0.04 2.15 2.24 1spqA1 GLN 223 HB3 -0.09 -0.17 0.13 -0.04 2.02 1.84 1spqA1 GLN 223 HG2 -0.06 0.24 0.17 -0.04 2.40 2.71 1spqA1 GLN 223 HG3 -0.10 -0.06 0.12 -0.04 2.39 2.31 1spqA1 GLN 223 HE21 -0.06 -0.08 -0.08 -0.04 6.97 6.71 1spqA1 GLN 223 HE22 -0.05 0.21 -0.05 -0.04 7.69 7.76 1spqA1 HIS 224 H -0.16 0.03 0.19 -0.55 8.41 7.93 1spqA1 HIS 224 HA 0.01 0.20 0.25 -0.75 4.63 4.33 1spqA1 HIS 224 HB2 0.01 -0.10 0.12 -0.04 3.26 3.25 1spqA1 HIS 224 HB3 0.01 0.05 0.07 -0.04 3.20 3.29 1spqA1 HIS 224 HD2 0.00 0.13 0.01 -0.04 6.97 7.06 1spqA1 HIS 224 HE1 0.00 -0.04 0.03 -0.04 7.75 7.70 1spqA1 ASP 225 H 0.05 -0.10 -0.25 -0.55 8.40 7.55 1spqA1 ASP 225 HA 0.09 0.32 0.80 -0.75 4.63 5.09 1spqA1 ASP 225 HB2 0.10 -0.10 -0.03 -0.04 2.71 2.64 1spqA1 ASP 225 HB3 0.13 0.03 -0.05 -0.04 2.70 2.78 1spqA1 VAL 226 H -0.01 0.22 -0.21 -0.55 8.24 7.69 1spqA1 VAL 226 HA -0.04 0.16 0.89 -0.75 4.13 4.38 1spqA1 VAL 226 HB -0.09 0.18 0.19 -0.04 2.12 2.36 1spqA1 VAL 226 HG13 -0.13 -0.05 -0.04 -0.04 0.97 0.71 1spqA1 VAL 226 HG23 -0.54 -0.06 -0.04 -0.04 0.95 0.26 1spqA1 ASP 227 H 0.07 0.56 0.26 -0.55 8.40 8.74 1spqA1 ASP 227 HA 0.12 0.28 0.71 -0.75 4.63 4.98 1spqA1 ASP 227 HB2 0.03 -0.11 -0.07 -0.04 2.71 2.52 1spqA1 ASP 227 HB3 0.04 0.06 0.07 -0.04 2.70 2.83 1spqA1 GLY 228 H -0.28 0.11 -0.05 -0.55 8.43 7.67 1spqA1 GLY 228 HA2 -1.38 0.02 0.31 -0.51 4.01 2.45 1spqA1 GLY 228 HA3 -0.70 0.42 0.91 -0.51 4.01 4.14 1spqA1 PHE 229 H -0.17 0.59 0.41 -0.55 8.34 8.62 1spqA1 PHE 229 HA 0.09 0.12 0.99 -0.75 4.62 5.07 1spqA1 PHE 229 HB2 0.03 -0.03 -0.04 -0.04 3.15 3.07 1spqA1 PHE 229 HB3 0.08 0.04 -0.04 -0.04 3.06 3.09 1spqA1 PHE 229 HD2 0.14 0.06 -0.05 -0.04 7.28 7.40 1spqA1 PHE 229 HE2 0.19 0.02 -0.07 -0.04 7.38 7.48 1spqA1 PHE 229 HZ 0.14 0.14 0.01 -0.04 7.32 7.57 1spqA1 LEU 230 H 0.16 0.43 -0.04 -0.55 8.37 8.37 1spqA1 LEU 230 HA 0.11 0.20 0.63 -0.75 4.35 4.54 1spqA1 LEU 230 HB2 0.06 0.02 -0.10 -0.04 1.64 1.58 1spqA1 LEU 230 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 1spqA1 LEU 230 HG 0.04 0.01 -0.28 -0.04 1.64 1.37 1spqA1 LEU 230 HD13 0.03 0.01 -0.17 -0.04 0.93 0.76 1spqA1 LEU 230 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 1spqA1 VAL 231 H 0.12 0.71 0.20 -0.55 8.24 8.71 1spqA1 VAL 231 HA 0.04 0.10 0.59 -0.75 4.13 4.10 1spqA1 VAL 231 HB 0.14 0.00 0.09 -0.04 2.12 2.31 1spqA1 VAL 231 HG13 0.09 -0.03 -0.18 -0.04 0.97 0.82 1spqA1 VAL 231 HG23 0.25 0.06 -0.12 -0.04 0.95 1.09 1spqA1 GLY 232 H -0.00 0.08 0.16 -0.55 8.43 8.12 1spqA1 GLY 232 HA2 0.02 0.30 0.68 -0.51 4.01 4.49 1spqA1 GLY 232 HA3 0.01 -0.04 0.42 -0.51 4.01 3.89 1spqA1 GLY 233 H -0.00 0.13 0.15 -0.55 8.43 8.16 1spqA1 GLY 233 HA2 -0.00 0.15 0.29 -0.51 4.01 3.94 1spqA1 GLY 233 HA3 -0.01 0.05 0.33 -0.51 4.01 3.87 1spqA1 ALA 234 H 0.00 0.07 -0.24 -0.55 8.40 7.69 1spqA1 ALA 234 HA 0.01 0.09 0.53 -0.75 4.34 4.21 1spqA1 ALA 234 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1spqA1 SER 235 H -0.04 0.45 -0.44 -0.55 8.46 7.89 1spqA1 SER 235 HA -0.57 0.06 0.51 -0.75 4.49 3.74 1spqA1 SER 235 HB2 -0.49 -0.03 -0.03 -0.04 3.95 3.36 1spqA1 SER 235 HB3 -0.24 -0.04 -0.05 -0.04 3.93 3.55 1spqA1 LEU 236 H -0.06 0.28 -0.44 -0.55 8.37 7.60 1spqA1 LEU 236 HA -0.28 0.16 0.65 -0.75 4.35 4.12 1spqA1 LEU 236 HB2 -0.08 0.13 0.04 -0.04 1.64 1.69 1spqA1 LEU 236 HB3 -0.16 -0.07 0.09 -0.04 1.64 1.46 1spqA1 LEU 236 HG -0.04 0.01 -0.12 -0.04 1.64 1.44 1spqA1 LEU 236 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 1spqA1 LEU 236 HD23 -0.35 0.01 -0.08 -0.04 0.89 0.42 1spqA1 LYS 237 H -0.02 0.30 -0.32 -0.55 8.42 7.82 1spqA1 LYS 237 HA -0.03 0.24 0.85 -0.75 4.32 4.63 1spqA1 LYS 237 HB2 0.02 -0.11 0.04 -0.04 1.87 1.78 1spqA1 LYS 237 HB3 0.00 0.01 0.12 -0.04 1.79 1.88 1spqA1 LYS 237 HG2 -0.03 0.09 -0.23 -0.04 1.46 1.25 1spqA1 LYS 237 HG3 -0.01 0.03 0.00 -0.04 1.46 1.44 1spqA1 LYS 237 HD2 -0.00 -0.06 -0.00 -0.04 1.69 1.58 1spqA1 LYS 237 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 1spqA1 LYS 237 HE2 -0.01 0.05 -0.11 -0.04 2.99 2.88 1spqA1 LYS 237 HE3 -0.00 -0.08 -0.17 -0.04 2.99 2.70 1spqA1 PRO 238 HA 0.06 0.16 0.42 -0.51 4.44 4.57 1spqA1 PRO 238 HB2 0.02 0.03 -0.00 -0.04 2.28 2.29 1spqA1 PRO 238 HB3 0.02 0.09 0.11 -0.04 2.02 2.19 1spqA1 PRO 238 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 1spqA1 PRO 238 HG3 0.01 0.09 0.08 -0.04 2.03 2.15 1spqA1 PRO 238 HD2 0.00 0.06 0.23 -0.04 3.68 3.94 1spqA1 PRO 238 HD3 -0.00 0.20 0.17 -0.04 3.65 3.98 1spqA1 GLU 239 H 0.05 0.10 -0.30 -0.55 8.60 7.89 1spqA1 GLU 239 HA 0.04 0.10 0.47 -0.75 4.29 4.14 1spqA1 GLU 239 HB2 0.02 -0.05 0.12 -0.04 2.09 2.15 1spqA1 GLU 239 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 1spqA1 GLU 239 HG2 0.05 0.07 -0.03 -0.04 2.34 2.39 1spqA1 GLU 239 HG3 0.05 -0.01 -0.21 -0.04 2.34 2.14 1spqA1 PHE 240 H 0.21 0.47 -0.32 -0.55 8.34 8.14 1spqA1 PHE 240 HA 0.01 -0.04 0.39 -0.75 4.62 4.23 1spqA1 PHE 240 HB2 0.04 0.20 0.14 -0.04 3.15 3.48 1spqA1 PHE 240 HB3 0.04 0.07 -0.02 -0.04 3.06 3.11 1spqA1 PHE 240 HD2 0.06 -0.02 -0.13 -0.04 7.28 7.14 1spqA1 PHE 240 HE2 0.03 0.03 -0.18 -0.04 7.38 7.23 1spqA1 PHE 240 HZ -0.04 0.05 -0.30 -0.04 7.32 6.99 1spqA1 VAL 241 H 0.08 0.38 -0.26 -0.55 8.24 7.88 1spqA1 VAL 241 HA -0.13 0.09 0.37 -0.75 4.13 3.71 1spqA1 VAL 241 HB 0.01 0.04 0.11 -0.04 2.12 2.23 1spqA1 VAL 241 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.76 1spqA1 VAL 241 HG23 0.03 0.01 -0.02 -0.04 0.95 0.94 1spqA1 ASP 242 H -0.01 0.12 -0.19 -0.55 8.40 7.78 1spqA1 ASP 242 HA -0.02 0.09 0.41 -0.75 4.63 4.35 1spqA1 ASP 242 HB2 0.00 0.09 0.12 -0.04 2.71 2.88 1spqA1 ASP 242 HB3 -0.00 0.02 0.01 -0.04 2.70 2.68 1spqA1 ILE 243 H -0.05 0.30 -0.38 -0.55 8.25 7.56 1spqA1 ILE 243 HA 0.01 0.01 0.32 -0.75 4.18 3.77 1spqA1 ILE 243 HB -0.08 0.16 0.03 -0.04 1.89 1.96 1spqA1 ILE 243 HG12 -0.09 -0.01 -0.30 -0.04 1.49 1.05 1spqA1 ILE 243 HG13 -0.01 0.02 -0.20 -0.04 1.21 0.97 1spqA1 ILE 243 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 1spqA1 ILE 243 HD13 0.08 -0.06 -0.32 -0.04 0.88 0.54 1spqA1 ILE 244 H -0.24 0.44 -0.16 -0.55 8.25 7.75 1spqA1 ILE 244 HA -0.05 0.02 0.41 -0.75 4.18 3.80 1spqA1 ILE 244 HB -0.19 0.20 0.13 -0.04 1.89 1.98 1spqA1 ILE 244 HG12 -0.36 -0.01 -0.04 -0.04 1.49 1.04 1spqA1 ILE 244 HG13 -0.76 0.03 -0.00 -0.04 1.21 0.43 1spqA1 ILE 244 HG23 -0.10 -0.03 -0.12 -0.04 0.93 0.64 1spqA1 ILE 244 HD13 -0.38 -0.02 -0.11 -0.04 0.88 0.33 1spqA1 ASN 245 H -0.07 0.31 -0.50 -0.55 8.53 7.72 1spqA1 ASN 245 HA -0.29 0.07 0.62 -0.75 4.76 4.41 1spqA1 ASN 245 HB2 -0.07 0.08 0.12 -0.04 2.88 2.97 1spqA1 ASN 245 HB3 -0.15 -0.10 0.18 -0.04 2.79 2.68 1spqA1 ASN 245 HD21 -0.02 0.45 0.16 -0.04 7.03 7.59 1spqA1 ASN 245 HD22 -0.02 -0.10 -0.01 -0.04 7.74 7.57 1spqA1 ALA 246 H 0.06 0.38 -0.57 -0.55 8.40 7.72 1spqA1 ALA 246 HA 0.02 0.03 0.09 -0.75 4.34 3.73 1spqA1 ALA 246 HB3 0.26 0.02 -0.05 -0.04 1.41 1.60 1spqA1 LYS 247 H -0.30 0.08 -0.36 -0.55 8.42 7.28 1spqA1 LYS 247 HA -0.11 0.17 0.58 -0.75 4.32 4.21 1spqA1 LYS 247 HB2 -0.28 -0.04 -0.04 -0.04 1.87 1.46 1spqA1 LYS 247 HB3 -0.13 -0.00 0.11 -0.04 1.79 1.72 1spqA1 LYS 247 HG2 -0.37 0.09 -0.05 -0.04 1.46 1.10 1spqA1 LYS 247 HG3 -0.84 -0.09 -0.11 -0.04 1.46 0.38 1spqA1 LYS 247 HD2 -1.50 -0.01 -0.03 -0.04 1.69 0.11 1spqA1 LYS 247 HD3 -0.38 -0.05 -0.02 -0.04 1.68 1.19 1spqA1 LYS 247 HE2 -0.48 0.08 0.01 -0.04 2.99 2.56 1spqA1 LYS 247 HE3 -0.21 0.02 0.03 -0.04 2.99 2.79 1spqA1 HIS 248 H -0.06 0.43 -0.36 -0.55 8.41 7.87 1spqA1 HIS 248 HA -0.04 0.20 0.69 -0.75 4.63 4.73 1spqA1 HIS 248 HB2 -0.02 0.13 0.08 -0.04 3.26 3.41 1spqA1 HIS 248 HB3 -0.02 -0.04 0.05 -0.04 3.20 3.15 1spqA1 HIS 248 HD2 -0.06 0.15 -0.58 -0.04 6.97 6.43 1spqA1 HIS 248 HE1 -0.02 -0.08 -0.02 -0.04 7.75 7.58