============================================================================= 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 5 1.000 30.878 17.098 5.136 -99.200 -91.000 PHE 6 1.000 29.333 15.611 14.053 -99.200 -91.000 TRP 11 1.040 29.739 1.458 14.357 -99.200 -91.000 TRP6 11 1.020 31.427 0.893 15.932 -99.200 -91.000 HIS 25 0.900 43.688 -3.354 10.481 -99.200 -91.000 TYR 46 0.840 30.407 -5.548 21.721 -99.200 -91.000 PHE 49 1.000 36.758 -4.091 21.207 -99.200 -91.000 TYR 66 0.840 15.988 7.835 32.976 -99.200 -91.000 PHE 73 1.000 15.426 6.033 37.216 -99.200 -91.000 TRP 89 1.040 30.800 14.135 20.087 -99.200 -91.000 TRP6 89 1.020 29.615 16.069 19.376 -99.200 -91.000 HIS 94 0.900 17.985 6.389 15.159 -99.200 -91.000 HIS 99 0.900 8.967 7.607 15.390 -99.200 -91.000 PHE 101 1.000 13.154 -0.262 21.930 -99.200 -91.000 HIS 114 0.900 21.919 14.397 33.635 -99.200 -91.000 PHE 143 1.000 9.545 25.098 11.204 -99.200 -91.000 TRP 156 1.040 21.466 26.772 20.294 -99.200 -91.000 TRP6 156 1.020 20.241 25.065 19.202 -99.200 -91.000 TYR 163 0.840 14.633 15.931 7.525 -99.200 -91.000 TRP 167 1.040 9.444 9.689 4.511 -99.200 -91.000 TRP6 167 1.020 10.344 10.139 2.366 -99.200 -91.000 HIS 176 0.900 19.821 19.390 6.132 -99.200 -91.000 TRP 182 1.040 11.791 27.033 14.618 -99.200 -91.000 TRP6 182 1.020 12.983 26.817 16.650 -99.200 -91.000 HIS 186 0.900 10.428 31.024 16.320 -99.200 -91.000 TYR 199 0.840 19.416 13.009 4.101 -99.200 -91.000 HIS 215 0.900 24.185 26.986 -2.151 -99.200 -91.000 PHE 220 1.000 26.490 13.104 4.054 -99.200 -91.000 PHE 231 1.000 31.677 6.170 8.933 -99.200 -91.000 HIS 239 0.900 38.159 16.238 1.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spqB1 ALA 2 HA 0.02 -0.09 0.19 -0.75 4.34 3.71 1spqB1 ALA 2 HB3 0.01 -0.05 0.02 -0.04 1.41 1.35 1spqB1 PRO 3 HA 0.03 0.09 0.61 -0.51 4.44 4.66 1spqB1 PRO 3 HB2 0.04 0.08 -0.02 -0.04 2.28 2.34 1spqB1 PRO 3 HB3 0.02 -0.04 0.09 -0.04 2.02 2.05 1spqB1 PRO 3 HG2 0.03 0.03 -0.03 -0.04 2.03 2.02 1spqB1 PRO 3 HG3 0.02 -0.05 0.04 -0.04 2.03 2.00 1spqB1 PRO 3 HD2 0.03 0.22 0.15 -0.04 3.68 4.04 1spqB1 PRO 3 HD3 0.02 -0.01 0.12 -0.04 3.65 3.74 1spqB1 ARG 4 H 0.05 0.09 0.12 -0.55 8.46 8.16 1spqB1 ARG 4 HA 0.06 0.11 0.48 -0.75 4.34 4.24 1spqB1 ARG 4 HB2 0.07 -0.06 0.07 -0.04 1.90 1.94 1spqB1 ARG 4 HB3 0.06 0.01 -0.10 -0.04 1.80 1.73 1spqB1 ARG 4 HG2 0.04 0.07 -0.13 -0.04 1.67 1.61 1spqB1 ARG 4 HG3 0.03 -0.03 0.08 -0.04 1.67 1.71 1spqB1 ARG 4 HD2 0.03 -0.02 -0.44 -0.04 3.22 2.75 1spqB1 ARG 4 HD3 0.02 0.10 -0.32 -0.04 3.22 2.97 1spqB1 LYS 5 H 0.09 0.14 0.18 -0.55 8.42 8.28 1spqB1 LYS 5 HA 0.12 0.02 0.56 -0.75 4.32 4.27 1spqB1 LYS 5 HB2 0.10 0.02 0.12 -0.04 1.87 2.06 1spqB1 LYS 5 HB3 0.13 -0.04 0.11 -0.04 1.79 1.95 1spqB1 LYS 5 HG2 0.14 0.14 -0.15 -0.04 1.46 1.54 1spqB1 LYS 5 HG3 0.11 0.00 0.05 -0.04 1.46 1.58 1spqB1 LYS 5 HD2 0.09 -0.02 -0.02 -0.04 1.69 1.70 1spqB1 LYS 5 HD3 0.12 -0.04 -0.05 -0.04 1.68 1.67 1spqB1 LYS 5 HE2 0.08 -0.06 -0.33 -0.04 2.99 2.65 1spqB1 LYS 5 HE3 0.08 -0.00 -0.17 -0.04 2.99 2.86 1spqB1 PHE 6 H 0.26 0.12 0.26 -0.55 8.34 8.42 1spqB1 PHE 6 HA 0.04 0.27 0.53 -0.75 4.62 4.71 1spqB1 PHE 6 HB2 0.02 0.01 0.18 -0.04 3.15 3.33 1spqB1 PHE 6 HB3 0.02 0.02 0.18 -0.04 3.06 3.23 1spqB1 PHE 6 HD2 -0.04 0.04 -0.10 -0.04 7.28 7.14 1spqB1 PHE 6 HE2 -0.11 0.05 -0.10 -0.04 7.38 7.18 1spqB1 PHE 6 HZ -0.19 -0.06 -0.08 -0.04 7.32 6.95 1spqB1 PHE 7 H -0.48 0.48 0.41 -0.55 8.34 8.20 1spqB1 PHE 7 HA -0.17 0.25 0.94 -0.75 4.62 4.88 1spqB1 PHE 7 HB2 -0.11 0.14 -0.12 -0.04 3.15 3.02 1spqB1 PHE 7 HB3 -0.21 -0.08 0.05 -0.04 3.06 2.79 1spqB1 PHE 7 HD2 -0.16 -0.01 -0.26 -0.04 7.28 6.81 1spqB1 PHE 7 HE2 -0.57 -0.05 -0.21 -0.04 7.38 6.50 1spqB1 PHE 7 HZ -1.22 -0.08 -0.24 -0.04 7.32 5.74 1spqB1 VAL 8 H -0.52 0.67 0.24 -0.55 8.24 8.08 1spqB1 VAL 8 HA -0.10 0.17 1.05 -0.75 4.13 4.50 1spqB1 VAL 8 HB -0.19 0.01 0.07 -0.04 2.12 1.98 1spqB1 VAL 8 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.64 1spqB1 VAL 8 HG23 -0.13 -0.01 -0.19 -0.04 0.95 0.58 1spqB1 GLY 9 H 0.02 0.57 0.29 -0.55 8.43 8.76 1spqB1 GLY 9 HA2 -0.13 0.33 0.99 -0.51 4.01 4.70 1spqB1 GLY 9 HA3 -0.03 -0.05 0.32 -0.51 4.01 3.74 1spqB1 GLY 10 H -0.05 0.62 0.35 -0.55 8.43 8.81 1spqB1 GLY 10 HA2 -0.01 0.10 0.96 -0.51 4.01 4.55 1spqB1 GLY 10 HA3 -0.37 0.05 0.35 -0.51 4.01 3.54 1spqB1 ASN 11 H -0.01 0.74 0.23 -0.55 8.53 8.95 1spqB1 ASN 11 HA -0.13 0.09 0.78 -0.75 4.76 4.75 1spqB1 ASN 11 HB2 0.01 -0.01 -0.04 -0.04 2.88 2.80 1spqB1 ASN 11 HB3 0.04 0.07 0.11 -0.04 2.79 2.96 1spqB1 ASN 11 HD21 -0.30 -0.07 -0.05 -0.04 7.03 6.58 1spqB1 ASN 11 HD22 0.15 0.03 -0.07 -0.04 7.74 7.80 1spqB1 TRP 12 H -0.10 0.59 0.27 -0.55 7.97 8.19 1spqB1 TRP 12 HA -0.08 0.06 0.34 -0.75 4.62 4.18 1spqB1 TRP 12 HB2 -0.02 0.10 0.15 -0.04 3.23 3.42 1spqB1 TRP 12 HB3 -0.04 -0.05 0.06 -0.04 3.23 3.16 1spqB1 TRP 12 HD1 -0.19 -0.10 -0.43 -0.04 7.22 6.46 1spqB1 TRP 12 HE1 -0.27 0.05 -0.08 -0.04 10.20 9.86 1spqB1 TRP 12 HE3 0.02 -0.01 0.01 -0.04 7.59 7.58 1spqB1 TRP 12 HZ2 -0.05 0.04 -0.09 -0.04 7.44 7.30 1spqB1 TRP 12 HZ3 0.07 -0.04 -0.06 -0.04 7.13 7.06 1spqB1 TRP 12 HH2 0.01 0.03 -0.07 -0.04 7.19 7.13 1spqB1 LYS 13 H 0.06 0.02 -0.27 -0.55 8.42 7.67 1spqB1 LYS 13 HA -0.01 -0.02 0.20 -0.75 4.32 3.74 1spqB1 LYS 13 HB2 0.04 0.20 -0.11 -0.04 1.87 1.95 1spqB1 LYS 13 HB3 0.00 -0.13 0.12 -0.04 1.79 1.74 1spqB1 LYS 13 HG2 -0.08 -0.05 -0.08 -0.04 1.46 1.21 1spqB1 LYS 13 HG3 0.02 0.23 -0.34 -0.04 1.46 1.33 1spqB1 LYS 13 HD2 0.02 0.01 -0.09 -0.04 1.69 1.59 1spqB1 LYS 13 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 1spqB1 LYS 13 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.88 1spqB1 LYS 13 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 1spqB1 MET 14 H 0.04 0.10 0.08 -0.55 8.47 8.14 1spqB1 MET 14 HA 0.07 0.12 0.70 -0.75 4.52 4.65 1spqB1 MET 14 HB2 0.04 -0.05 0.09 -0.04 2.15 2.19 1spqB1 MET 14 HB3 0.04 0.00 0.23 -0.04 2.03 2.26 1spqB1 MET 14 HG2 0.04 0.02 -0.02 -0.04 2.63 2.64 1spqB1 MET 14 HG3 0.04 -0.02 0.02 -0.04 2.56 2.56 1spqB1 MET 14 HE3 0.04 0.00 0.04 -0.04 2.10 2.13 1spqB1 ASN 15 H 0.12 0.52 -0.10 -0.55 8.53 8.52 1spqB1 ASN 15 HA 0.03 0.08 0.81 -0.75 4.76 4.94 1spqB1 ASN 15 HB2 0.03 0.23 -0.03 -0.04 2.88 3.07 1spqB1 ASN 15 HB3 -0.03 -0.08 -0.01 -0.04 2.79 2.62 1spqB1 ASN 15 HD21 0.02 -0.10 -0.16 -0.04 7.03 6.76 1spqB1 ASN 15 HD22 0.05 0.35 -0.20 -0.04 7.74 7.90 1spqB1 GLY 16 H -0.01 0.08 0.08 -0.55 8.43 8.04 1spqB1 GLY 16 HA2 -0.12 -0.06 0.33 -0.51 4.01 3.65 1spqB1 GLY 16 HA3 -0.13 0.24 0.67 -0.51 4.01 4.28 1spqB1 ASP 17 H -0.17 0.03 0.19 -0.55 8.40 7.91 1spqB1 ASP 17 HA -0.17 0.28 0.32 -0.75 4.63 4.31 1spqB1 ASP 17 HB2 -0.06 -0.08 0.23 -0.04 2.71 2.77 1spqB1 ASP 17 HB3 -0.00 0.17 0.17 -0.04 2.70 2.99 1spqB1 LYS 18 H -0.23 0.22 0.13 -0.55 8.42 7.99 1spqB1 LYS 18 HA -0.73 0.13 0.35 -0.75 4.32 3.32 1spqB1 LYS 18 HB2 -0.19 -0.03 0.16 -0.04 1.87 1.76 1spqB1 LYS 18 HB3 -0.26 0.08 -0.03 -0.04 1.79 1.54 1spqB1 LYS 18 HG2 -1.27 0.06 0.04 -0.04 1.46 0.25 1spqB1 LYS 18 HG3 -0.38 -0.02 0.04 -0.04 1.46 1.06 1spqB1 LYS 18 HD2 -0.08 0.00 0.03 -0.04 1.69 1.61 1spqB1 LYS 18 HD3 -0.13 0.00 0.02 -0.04 1.68 1.54 1spqB1 LYS 18 HE2 -0.11 0.03 0.01 -0.04 2.99 2.88 1spqB1 LYS 18 HE3 -0.22 0.00 0.02 -0.04 2.99 2.76 1spqB1 LYS 19 H -0.12 0.05 -0.13 -0.55 8.42 7.66 1spqB1 LYS 19 HA -0.04 0.16 0.45 -0.75 4.32 4.14 1spqB1 LYS 19 HB2 -0.05 0.05 0.09 -0.04 1.87 1.92 1spqB1 LYS 19 HB3 -0.07 -0.09 0.11 -0.04 1.79 1.70 1spqB1 LYS 19 HG2 -0.05 0.00 -0.20 -0.04 1.46 1.18 1spqB1 LYS 19 HG3 -0.04 0.04 -0.01 -0.04 1.46 1.41 1spqB1 LYS 19 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 1spqB1 LYS 19 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1spqB1 LYS 19 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1spqB1 LYS 19 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1spqB1 SER 20 H -0.12 -0.01 -0.10 -0.55 8.46 7.68 1spqB1 SER 20 HA -0.09 0.13 0.43 -0.75 4.49 4.21 1spqB1 SER 20 HB2 -0.12 0.10 0.09 -0.04 3.95 3.98 1spqB1 SER 20 HB3 -0.10 -0.01 0.11 -0.04 3.93 3.89 1spqB1 LEU 21 H -0.20 0.53 -0.07 -0.55 8.37 8.09 1spqB1 LEU 21 HA -0.33 0.09 0.50 -0.75 4.35 3.86 1spqB1 LEU 21 HB2 -0.17 0.05 0.04 -0.04 1.64 1.52 1spqB1 LEU 21 HB3 -0.07 0.04 -0.01 -0.04 1.64 1.56 1spqB1 LEU 21 HG -0.33 -0.14 0.08 -0.04 1.64 1.20 1spqB1 LEU 21 HD13 -0.20 0.03 -0.06 -0.04 0.93 0.66 1spqB1 LEU 21 HD23 -0.71 0.03 -0.04 -0.04 0.89 0.13 1spqB1 GLY 22 H 0.05 0.42 -0.19 -0.55 8.43 8.17 1spqB1 GLY 22 HA2 0.11 0.07 0.49 -0.51 4.01 4.17 1spqB1 GLY 22 HA3 0.16 0.11 0.32 -0.51 4.01 4.09 1spqB1 GLU 23 H -0.03 0.33 -0.25 -0.55 8.60 8.10 1spqB1 GLU 23 HA 0.01 0.05 0.53 -0.75 4.29 4.12 1spqB1 GLU 23 HB2 -0.06 0.12 0.18 -0.04 2.09 2.30 1spqB1 GLU 23 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 1spqB1 GLU 23 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.26 1spqB1 GLU 23 HG3 -0.04 0.14 0.10 -0.04 2.34 2.49 1spqB1 LEU 24 H -0.10 0.38 -0.12 -0.55 8.37 7.98 1spqB1 LEU 24 HA -0.06 0.01 0.40 -0.75 4.35 3.94 1spqB1 LEU 24 HB2 -0.28 0.03 0.13 -0.04 1.64 1.48 1spqB1 LEU 24 HB3 -0.32 0.12 0.15 -0.04 1.64 1.54 1spqB1 LEU 24 HG -0.21 -0.02 -0.07 -0.04 1.64 1.30 1spqB1 LEU 24 HD13 -0.92 0.03 0.01 -0.04 0.93 0.01 1spqB1 LEU 24 HD23 -0.08 -0.00 -0.24 -0.04 0.89 0.52 1spqB1 ILE 25 H -0.02 0.46 -0.23 -0.55 8.25 7.91 1spqB1 ILE 25 HA 0.08 0.02 0.41 -0.75 4.18 3.93 1spqB1 ILE 25 HB 0.02 0.07 0.14 -0.04 1.89 2.07 1spqB1 ILE 25 HG12 0.19 0.00 -0.02 -0.04 1.49 1.63 1spqB1 ILE 25 HG13 0.09 -0.03 0.01 -0.04 1.21 1.23 1spqB1 ILE 25 HG23 0.00 -0.02 -0.23 -0.04 0.93 0.64 1spqB1 ILE 25 HD13 0.12 -0.02 -0.10 -0.04 0.88 0.84 1spqB1 HIS 26 H 0.12 0.46 -0.16 -0.55 8.41 8.28 1spqB1 HIS 26 HA -0.00 0.04 0.42 -0.75 4.63 4.34 1spqB1 HIS 26 HB2 -0.01 0.01 0.13 -0.04 3.26 3.35 1spqB1 HIS 26 HB3 -0.01 0.14 0.20 -0.04 3.20 3.49 1spqB1 HIS 26 HD2 -0.01 0.01 -0.09 -0.04 6.97 6.83 1spqB1 HIS 26 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1spqB1 THR 27 H 0.05 0.36 -0.29 -0.55 8.28 7.86 1spqB1 THR 27 HA -0.15 0.02 0.40 -0.75 4.39 3.90 1spqB1 THR 27 HB 0.02 0.17 0.12 -0.04 4.32 4.59 1spqB1 THR 27 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.10 1spqB1 LEU 28 H 0.02 0.40 -0.14 -0.55 8.37 8.10 1spqB1 LEU 28 HA 0.04 -0.01 0.41 -0.75 4.35 4.03 1spqB1 LEU 28 HB2 0.09 0.10 0.13 -0.04 1.64 1.91 1spqB1 LEU 28 HB3 0.10 -0.01 -0.05 -0.04 1.64 1.64 1spqB1 LEU 28 HG 0.12 0.18 0.02 -0.04 1.64 1.92 1spqB1 LEU 28 HD13 0.28 -0.01 -0.08 -0.04 0.93 1.08 1spqB1 LEU 28 HD23 0.26 -0.03 -0.09 -0.04 0.89 0.99 1spqB1 ASN 29 H -0.01 0.56 -0.04 -0.55 8.53 8.49 1spqB1 ASN 29 HA -0.00 -0.00 0.57 -0.75 4.76 4.57 1spqB1 ASN 29 HB2 -0.05 0.13 0.16 -0.04 2.88 3.08 1spqB1 ASN 29 HB3 -0.03 -0.05 0.05 -0.04 2.79 2.72 1spqB1 ASN 29 HD21 0.00 0.51 0.20 -0.04 7.03 7.69 1spqB1 ASN 29 HD22 0.01 -0.08 0.02 -0.04 7.74 7.64 1spqB1 GLY 30 H -0.12 0.27 -0.40 -0.55 8.43 7.64 1spqB1 GLY 30 HA2 -0.06 0.08 0.59 -0.51 4.01 4.10 1spqB1 GLY 30 HA3 -0.14 -0.04 0.28 -0.51 4.01 3.60 1spqB1 ALA 31 H -0.03 0.25 -0.26 -0.55 8.40 7.81 1spqB1 ALA 31 HA -0.02 0.02 0.51 -0.75 4.34 4.10 1spqB1 ALA 31 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1spqB1 LYS 32 H -0.01 0.08 0.12 -0.55 8.42 8.06 1spqB1 LYS 32 HA 0.00 0.17 0.78 -0.75 4.32 4.51 1spqB1 LYS 32 HB2 0.00 -0.05 0.16 -0.04 1.87 1.94 1spqB1 LYS 32 HB3 0.01 0.01 -0.00 -0.04 1.79 1.77 1spqB1 LYS 32 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 1spqB1 LYS 32 HG3 0.00 -0.04 0.02 -0.04 1.46 1.41 1spqB1 LYS 32 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 1spqB1 LYS 32 HD3 0.00 0.06 -0.03 -0.04 1.68 1.67 1spqB1 LYS 32 HE2 -0.01 0.16 -0.36 -0.04 2.99 2.74 1spqB1 LYS 32 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1spqB1 LEU 33 H 0.00 0.29 0.10 -0.55 8.37 8.22 1spqB1 LEU 33 HA -0.02 0.08 0.70 -0.75 4.35 4.35 1spqB1 LEU 33 HB2 -0.00 0.04 0.02 -0.04 1.64 1.65 1spqB1 LEU 33 HB3 -0.02 0.05 -0.06 -0.04 1.64 1.56 1spqB1 LEU 33 HG -0.01 0.09 -0.32 -0.04 1.64 1.37 1spqB1 LEU 33 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.83 1spqB1 LEU 33 HD23 -0.05 0.00 -0.19 -0.04 0.89 0.61 1spqB1 SER 34 H -0.01 0.12 0.04 -0.55 8.46 8.06 1spqB1 SER 34 HA 0.14 -0.01 0.35 -0.75 4.49 4.23 1spqB1 SER 34 HB2 0.04 0.02 0.07 -0.04 3.95 4.04 1spqB1 SER 34 HB3 0.03 0.10 0.04 -0.04 3.93 4.07 1spqB1 ALA 35 H 0.07 0.09 0.19 -0.55 8.40 8.20 1spqB1 ALA 35 HA 0.04 0.19 0.50 -0.75 4.34 4.31 1spqB1 ALA 35 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 1spqB1 ASP 36 H 0.10 -0.05 -0.34 -0.55 8.40 7.56 1spqB1 ASP 36 HA 0.07 0.22 0.70 -0.75 4.63 4.86 1spqB1 ASP 36 HB2 0.09 -0.06 0.01 -0.04 2.71 2.71 1spqB1 ASP 36 HB3 0.08 0.04 0.15 -0.04 2.70 2.92 1spqB1 THR 37 H 0.08 0.35 -0.40 -0.55 8.28 7.76 1spqB1 THR 37 HA 0.16 0.32 0.90 -0.75 4.39 5.02 1spqB1 THR 37 HB 0.03 0.01 0.04 -0.04 4.32 4.36 1spqB1 THR 37 HG23 0.02 -0.02 -0.23 -0.04 1.22 0.95 1spqB1 GLU 38 H 0.03 0.64 0.19 -0.55 8.60 8.92 1spqB1 GLU 38 HA -0.03 0.12 0.77 -0.75 4.29 4.39 1spqB1 GLU 38 HB2 0.10 0.03 0.05 -0.04 2.09 2.22 1spqB1 GLU 38 HB3 0.04 -0.00 0.14 -0.04 1.99 2.13 1spqB1 GLU 38 HG2 -0.20 -0.09 -0.25 -0.04 2.34 1.77 1spqB1 GLU 38 HG3 0.06 0.06 -0.01 -0.04 2.34 2.41 1spqB1 VAL 39 H -0.12 0.28 0.18 -0.55 8.24 8.03 1spqB1 VAL 39 HA -0.32 0.27 0.86 -0.75 4.13 4.18 1spqB1 VAL 39 HB -0.06 0.01 0.07 -0.04 2.12 2.10 1spqB1 VAL 39 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1spqB1 VAL 39 HG23 -0.10 0.04 -0.13 -0.04 0.95 0.72 1spqB1 VAL 40 H -0.28 0.52 0.32 -0.55 8.24 8.26 1spqB1 VAL 40 HA -0.16 0.23 0.76 -0.75 4.13 4.20 1spqB1 VAL 40 HB -0.51 -0.07 -0.08 -0.04 2.12 1.42 1spqB1 VAL 40 HG13 -0.28 -0.04 -0.46 -0.04 0.97 0.14 1spqB1 VAL 40 HG23 -0.76 0.01 -0.38 -0.04 0.95 -0.22 1spqB1 CYS 41 H -0.13 0.80 0.22 -0.55 8.50 8.85 1spqB1 CYS 41 HA -0.29 0.09 1.04 -0.75 4.58 4.66 1spqB1 CYS 41 HB2 -0.20 0.10 0.16 -0.04 2.97 2.99 1spqB1 CYS 41 HB3 -0.72 -0.03 -0.05 -0.04 2.97 2.12 1spqB1 GLY 42 H -0.60 0.81 0.33 -0.55 8.43 8.43 1spqB1 GLY 42 HA2 -0.30 0.31 0.76 -0.51 4.01 4.27 1spqB1 GLY 42 HA3 -0.29 -0.10 0.29 -0.51 4.01 3.41 1spqB1 ALA 43 H -0.32 0.40 0.25 -0.55 8.40 8.18 1spqB1 ALA 43 HA -0.16 0.15 0.64 -0.75 4.34 4.22 1spqB1 ALA 43 HB3 -0.12 0.00 -0.06 -0.04 1.41 1.19 1spqB1 PRO 44 HA 0.05 0.04 0.53 -0.51 4.44 4.55 1spqB1 PRO 44 HB2 0.18 -0.13 -0.05 -0.04 2.28 2.24 1spqB1 PRO 44 HB3 0.09 0.01 0.09 -0.04 2.02 2.17 1spqB1 PRO 44 HG2 0.40 0.11 0.07 -0.04 2.03 2.57 1spqB1 PRO 44 HG3 0.22 0.25 0.18 -0.04 2.03 2.64 1spqB1 PRO 44 HD2 0.52 0.06 0.17 -0.04 3.68 4.39 1spqB1 PRO 44 HD3 0.44 0.22 0.23 -0.04 3.65 4.50 1spqB1 SER 45 H -0.01 0.16 0.17 -0.55 8.46 8.23 1spqB1 SER 45 HA 0.00 0.12 0.25 -0.75 4.49 4.11 1spqB1 SER 45 HB2 -0.02 0.05 0.05 -0.04 3.95 3.99 1spqB1 SER 45 HB3 -0.02 0.03 0.15 -0.04 3.93 4.04 1spqB1 ILE 46 H -0.11 0.06 -0.23 -0.55 8.25 7.42 1spqB1 ILE 46 HA -0.12 0.11 0.36 -0.75 4.18 3.78 1spqB1 ILE 46 HB -0.20 -0.01 0.06 -0.04 1.89 1.70 1spqB1 ILE 46 HG12 -0.42 0.00 0.02 -0.04 1.49 1.05 1spqB1 ILE 46 HG13 -0.18 0.02 0.10 -0.04 1.21 1.12 1spqB1 ILE 46 HG23 -0.73 -0.00 -0.14 -0.04 0.93 0.01 1spqB1 ILE 46 HD13 -0.18 0.00 0.00 -0.04 0.88 0.66 1spqB1 TYR 47 H 0.03 0.43 -0.52 -0.55 8.29 7.68 1spqB1 TYR 47 HA 0.10 0.14 0.85 -0.75 4.56 4.90 1spqB1 TYR 47 HB2 0.18 0.11 -0.03 -0.04 3.06 3.28 1spqB1 TYR 47 HB3 0.27 -0.03 0.08 -0.04 2.98 3.26 1spqB1 TYR 47 HD2 -0.03 0.06 -0.07 -0.04 7.15 7.06 1spqB1 TYR 47 HE2 -0.09 0.09 -0.11 -0.04 6.85 6.70 1spqB1 LEU 48 H 0.10 0.42 -0.12 -0.55 8.37 8.22 1spqB1 LEU 48 HA 0.10 0.07 0.32 -0.75 4.35 4.09 1spqB1 LEU 48 HB2 0.05 0.06 0.13 -0.04 1.64 1.83 1spqB1 LEU 48 HB3 0.04 0.06 -0.08 -0.04 1.64 1.61 1spqB1 LEU 48 HG 0.03 0.07 -0.17 -0.04 1.64 1.53 1spqB1 LEU 48 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1spqB1 LEU 48 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 1spqB1 ASP 49 H 0.10 0.11 -0.08 -0.55 8.40 8.00 1spqB1 ASP 49 HA 0.07 0.23 0.49 -0.75 4.63 4.66 1spqB1 ASP 49 HB2 0.07 -0.00 0.11 -0.04 2.71 2.85 1spqB1 ASP 49 HB3 0.12 -0.07 0.04 -0.04 2.70 2.75 1spqB1 PHE 50 H 0.30 0.05 -0.22 -0.55 8.34 7.91 1spqB1 PHE 50 HA 0.07 0.06 0.40 -0.75 4.62 4.40 1spqB1 PHE 50 HB2 0.14 -0.02 0.08 -0.04 3.15 3.30 1spqB1 PHE 50 HB3 0.20 0.07 0.06 -0.04 3.06 3.35 1spqB1 PHE 50 HD2 0.08 0.04 -0.07 -0.04 7.28 7.29 1spqB1 PHE 50 HE2 -0.02 -0.03 -0.10 -0.04 7.38 7.19 1spqB1 PHE 50 HZ -0.03 0.04 0.04 -0.04 7.32 7.32 1spqB1 ALA 51 H 0.26 0.39 -0.30 -0.55 8.40 8.20 1spqB1 ALA 51 HA -0.01 -0.00 0.41 -0.75 4.34 3.98 1spqB1 ALA 51 HB3 0.18 0.02 0.06 -0.04 1.41 1.63 1spqB1 ARG 52 H 0.05 0.43 -0.08 -0.55 8.46 8.31 1spqB1 ARG 52 HA 0.01 0.08 0.47 -0.75 4.34 4.14 1spqB1 ARG 52 HB2 0.03 -0.08 0.07 -0.04 1.90 1.88 1spqB1 ARG 52 HB3 0.03 0.05 0.16 -0.04 1.80 2.00 1spqB1 ARG 52 HG2 0.02 0.14 0.02 -0.04 1.67 1.81 1spqB1 ARG 52 HG3 0.02 -0.03 -0.15 -0.04 1.67 1.46 1spqB1 ARG 52 HD2 0.03 -0.15 -0.03 -0.04 3.22 3.03 1spqB1 ARG 52 HD3 0.02 0.15 0.03 -0.04 3.22 3.39 1spqB1 GLN 53 H -0.01 0.45 -0.10 -0.55 8.47 8.27 1spqB1 GLN 53 HA -0.01 0.05 0.51 -0.75 4.36 4.15 1spqB1 GLN 53 HB2 -0.06 0.06 0.13 -0.04 2.15 2.24 1spqB1 GLN 53 HB3 -0.03 -0.08 0.01 -0.04 2.02 1.88 1spqB1 GLN 53 HG2 0.02 -0.01 0.04 -0.04 2.40 2.40 1spqB1 GLN 53 HG3 0.03 0.17 0.05 -0.04 2.39 2.60 1spqB1 GLN 53 HE21 0.07 -0.08 -0.06 -0.04 6.97 6.86 1spqB1 GLN 53 HE22 0.06 0.03 -0.08 -0.04 7.69 7.66 1spqB1 LYS 54 H -0.15 0.24 -0.31 -0.55 8.42 7.64 1spqB1 LYS 54 HA -0.09 0.09 0.51 -0.75 4.32 4.07 1spqB1 LYS 54 HB2 -0.27 0.03 0.06 -0.04 1.87 1.65 1spqB1 LYS 54 HB3 -0.16 -0.09 0.02 -0.04 1.79 1.52 1spqB1 LYS 54 HG2 -0.61 0.22 0.05 -0.04 1.46 1.07 1spqB1 LYS 54 HG3 -0.79 -0.13 -0.01 -0.04 1.46 0.49 1spqB1 LYS 54 HD2 -0.12 -0.02 -0.01 -0.04 1.69 1.50 1spqB1 LYS 54 HD3 -0.14 0.06 -0.17 -0.04 1.68 1.39 1spqB1 LYS 54 HE2 -0.22 -0.03 -0.02 -0.04 2.99 2.68 1spqB1 LYS 54 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.84 1spqB1 LEU 55 H -0.03 0.46 -0.02 -0.55 8.37 8.24 1spqB1 LEU 55 HA 0.02 -0.04 0.58 -0.75 4.35 4.15 1spqB1 LEU 55 HB2 0.02 0.13 0.11 -0.04 1.64 1.86 1spqB1 LEU 55 HB3 0.04 0.10 -0.02 -0.04 1.64 1.72 1spqB1 LEU 55 HG 0.08 -0.09 -0.00 -0.04 1.64 1.59 1spqB1 LEU 55 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.89 1spqB1 LEU 55 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.93 1spqB1 ASP 56 H 0.02 0.04 0.18 -0.55 8.40 8.09 1spqB1 ASP 56 HA 0.01 0.03 0.53 -0.75 4.63 4.45 1spqB1 ASP 56 HB2 0.01 0.07 0.21 -0.04 2.71 2.96 1spqB1 ASP 56 HB3 0.02 -0.03 0.11 -0.04 2.70 2.75 1spqB1 ALA 57 H 0.01 0.08 0.19 -0.55 8.40 8.14 1spqB1 ALA 57 HA 0.02 0.24 0.33 -0.75 4.34 4.17 1spqB1 ALA 57 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 1spqB1 LYS 58 H 0.02 -0.01 -0.26 -0.55 8.42 7.61 1spqB1 LYS 58 HA 0.03 0.08 0.49 -0.75 4.32 4.16 1spqB1 LYS 58 HB2 0.02 0.03 0.09 -0.04 1.87 1.98 1spqB1 LYS 58 HB3 0.02 -0.07 0.08 -0.04 1.79 1.78 1spqB1 LYS 58 HG2 0.02 -0.09 -0.07 -0.04 1.46 1.28 1spqB1 LYS 58 HG3 0.01 0.05 -0.32 -0.04 1.46 1.17 1spqB1 LYS 58 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 1spqB1 LYS 58 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1spqB1 LYS 58 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1spqB1 LYS 58 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 1spqB1 ILE 59 H 0.03 0.36 -0.34 -0.55 8.25 7.74 1spqB1 ILE 59 HA 0.00 0.14 0.80 -0.75 4.18 4.37 1spqB1 ILE 59 HB 0.03 0.12 0.05 -0.04 1.89 2.05 1spqB1 ILE 59 HG12 0.02 -0.01 -0.09 -0.04 1.49 1.36 1spqB1 ILE 59 HG13 0.02 -0.10 -0.14 -0.04 1.21 0.94 1spqB1 ILE 59 HG23 0.03 0.01 -0.21 -0.04 0.93 0.71 1spqB1 ILE 59 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.80 1spqB1 GLY 60 H -0.01 0.58 0.35 -0.55 8.43 8.80 1spqB1 GLY 60 HA2 0.11 0.15 0.55 -0.51 4.01 4.31 1spqB1 GLY 60 HA3 0.12 -0.01 0.34 -0.51 4.01 3.96 1spqB1 VAL 61 H 0.14 0.18 0.26 -0.55 8.24 8.26 1spqB1 VAL 61 HA -0.07 0.25 0.98 -0.75 4.13 4.54 1spqB1 VAL 61 HB 0.03 -0.00 0.14 -0.04 2.12 2.25 1spqB1 VAL 61 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.81 1spqB1 VAL 61 HG23 -0.01 0.03 -0.20 -0.04 0.95 0.73 1spqB1 ALA 62 H -0.10 0.66 0.22 -0.55 8.40 8.62 1spqB1 ALA 62 HA 0.12 0.31 0.87 -0.75 4.34 4.89 1spqB1 ALA 62 HB3 0.03 -0.02 -0.30 -0.04 1.41 1.09 1spqB1 ALA 63 H 0.04 0.48 0.24 -0.55 8.40 8.62 1spqB1 ALA 63 HA -0.02 0.15 0.76 -0.75 4.34 4.48 1spqB1 ALA 63 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 1spqB1 GLN 64 H -0.02 0.17 0.16 -0.55 8.47 8.23 1spqB1 GLN 64 HA -0.02 0.11 0.60 -0.75 4.36 4.29 1spqB1 GLN 64 HB2 -0.04 -0.02 0.03 -0.04 2.15 2.07 1spqB1 GLN 64 HB3 -0.06 -0.07 0.05 -0.04 2.02 1.91 1spqB1 GLN 64 HG2 -0.07 -0.03 -0.15 -0.04 2.40 2.10 1spqB1 GLN 64 HG3 -0.07 0.20 -0.33 -0.04 2.39 2.15 1spqB1 GLN 64 HE21 0.09 0.34 -0.07 -0.04 6.97 7.28 1spqB1 GLN 64 HE22 -0.04 0.34 -0.32 -0.04 7.69 7.63 1spqB1 ASN 65 H -0.01 0.18 -0.06 -0.55 8.53 8.10 1spqB1 ASN 65 HA 0.00 0.19 0.42 -0.75 4.76 4.62 1spqB1 ASN 65 HB2 -0.03 0.15 -0.03 -0.04 2.88 2.92 1spqB1 ASN 65 HB3 -0.04 -0.07 -0.10 -0.04 2.79 2.54 1spqB1 ASN 65 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.95 1spqB1 ASN 65 HD22 -0.08 -0.04 -0.06 -0.04 7.74 7.52 1spqB1 CYS 66 H 0.01 0.27 0.18 -0.55 8.50 8.41 1spqB1 CYS 66 HA 0.03 0.06 0.28 -0.75 4.58 4.20 1spqB1 CYS 66 HB2 0.04 -0.03 0.08 -0.04 2.97 3.02 1spqB1 CYS 66 HB3 0.02 0.03 -0.09 -0.04 2.97 2.89 1spqB1 TYR 67 H 0.11 0.48 0.32 -0.55 8.29 8.65 1spqB1 TYR 67 HA -0.10 0.17 0.86 -0.75 4.56 4.74 1spqB1 TYR 67 HB2 -0.11 -0.02 0.02 -0.04 3.06 2.92 1spqB1 TYR 67 HB3 -0.14 0.05 0.01 -0.04 2.98 2.86 1spqB1 TYR 67 HD2 -0.33 0.05 -0.02 -0.04 7.15 6.81 1spqB1 TYR 67 HE2 -0.91 0.02 -0.04 -0.04 6.85 5.88 1spqB1 LYS 68 H -1.32 0.07 0.10 -0.55 8.42 6.72 1spqB1 LYS 68 HA -0.23 0.25 0.63 -0.75 4.32 4.22 1spqB1 LYS 68 HB2 -0.35 0.08 -0.00 -0.04 1.87 1.55 1spqB1 LYS 68 HB3 -0.39 -0.00 -0.16 -0.04 1.79 1.20 1spqB1 LYS 68 HG2 -1.33 -0.05 0.03 -0.04 1.46 0.06 1spqB1 LYS 68 HG3 -0.86 0.01 -0.11 -0.04 1.46 0.46 1spqB1 LYS 68 HD2 -0.30 0.04 -0.04 -0.04 1.69 1.36 1spqB1 LYS 68 HD3 -0.31 -0.01 -0.01 -0.04 1.68 1.31 1spqB1 LYS 68 HE2 -0.38 -0.02 -0.02 -0.04 2.99 2.52 1spqB1 LYS 68 HE3 -0.27 0.01 -0.05 -0.04 2.99 2.64 1spqB1 VAL 69 H -0.27 0.07 -0.03 -0.55 8.24 7.46 1spqB1 VAL 69 HA -0.77 0.24 0.48 -0.75 4.13 3.33 1spqB1 VAL 69 HB -0.08 0.03 0.16 -0.04 2.12 2.18 1spqB1 VAL 69 HG13 -0.20 -0.00 -0.10 -0.04 0.97 0.62 1spqB1 VAL 69 HG23 0.04 -0.04 -0.13 -0.04 0.95 0.79 1spqB1 PRO 70 HA 0.15 -0.01 0.46 -0.51 4.44 4.54 1spqB1 PRO 70 HB2 0.07 0.04 -0.01 -0.04 2.28 2.34 1spqB1 PRO 70 HB3 0.10 0.02 0.09 -0.04 2.02 2.19 1spqB1 PRO 70 HG2 0.08 0.07 0.07 -0.04 2.03 2.21 1spqB1 PRO 70 HG3 0.24 0.10 0.05 -0.04 2.03 2.37 1spqB1 PRO 70 HD2 0.02 0.10 0.19 -0.04 3.68 3.95 1spqB1 PRO 70 HD3 -0.07 0.17 0.22 -0.04 3.65 3.93 1spqB1 LYS 71 H 0.08 0.24 -0.06 -0.55 8.42 8.13 1spqB1 LYS 71 HA 0.10 0.12 0.48 -0.75 4.32 4.27 1spqB1 LYS 71 HB2 0.05 -0.03 0.07 -0.04 1.87 1.92 1spqB1 LYS 71 HB3 0.05 0.12 -0.08 -0.04 1.79 1.85 1spqB1 LYS 71 HG2 0.05 -0.05 -0.17 -0.04 1.46 1.25 1spqB1 LYS 71 HG3 0.06 -0.00 -0.14 -0.04 1.46 1.33 1spqB1 LYS 71 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.61 1spqB1 LYS 71 HD3 0.03 0.03 -0.07 -0.04 1.68 1.63 1spqB1 LYS 71 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1spqB1 LYS 71 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1spqB1 GLY 72 H 0.10 0.23 0.13 -0.55 8.43 8.34 1spqB1 GLY 72 HA2 0.02 0.06 0.20 -0.51 4.01 3.78 1spqB1 GLY 72 HA3 0.18 0.18 0.79 -0.51 4.01 4.65 1spqB1 ALA 73 H -0.40 0.20 0.06 -0.55 8.40 7.71 1spqB1 ALA 73 HA -0.21 0.10 0.50 -0.75 4.34 3.97 1spqB1 ALA 73 HB3 -0.30 0.02 0.15 -0.04 1.41 1.24 1spqB1 PHE 74 H -0.07 0.45 -0.13 -0.55 8.34 8.03 1spqB1 PHE 74 HA -0.14 0.19 0.72 -0.75 4.62 4.64 1spqB1 PHE 74 HB2 -0.21 -0.01 -0.05 -0.04 3.15 2.85 1spqB1 PHE 74 HB3 -0.43 0.03 -0.01 -0.04 3.06 2.61 1spqB1 PHE 74 HD2 -0.12 0.02 -0.25 -0.04 7.28 6.89 1spqB1 PHE 74 HE2 0.06 0.05 -0.08 -0.04 7.38 7.37 1spqB1 PHE 74 HZ 0.10 0.02 -0.06 -0.04 7.32 7.34 1spqB1 THR 75 H -0.07 0.15 -0.09 -0.55 8.28 7.73 1spqB1 THR 75 HA -0.03 0.01 0.47 -0.75 4.39 4.09 1spqB1 THR 75 HB -0.04 0.02 0.11 -0.04 4.32 4.37 1spqB1 THR 75 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 1spqB1 GLY 76 H -0.02 0.12 0.20 -0.55 8.43 8.19 1spqB1 GLY 76 HA2 -0.04 -0.02 0.35 -0.51 4.01 3.79 1spqB1 GLY 76 HA3 -0.04 0.14 0.67 -0.51 4.01 4.26 1spqB1 GLU 77 H -0.03 0.44 -0.05 -0.55 8.60 8.41 1spqB1 GLU 77 HA -0.05 0.12 0.73 -0.75 4.29 4.34 1spqB1 GLU 77 HB2 -0.07 0.09 -0.02 -0.04 2.09 2.05 1spqB1 GLU 77 HB3 -0.08 -0.03 -0.00 -0.04 1.99 1.83 1spqB1 GLU 77 HG2 -0.15 0.07 -0.25 -0.04 2.34 1.96 1spqB1 GLU 77 HG3 -0.59 -0.06 -0.09 -0.04 2.34 1.57 1spqB1 ILE 78 H 0.00 0.16 0.15 -0.55 8.25 8.01 1spqB1 ILE 78 HA 0.02 0.18 0.71 -0.75 4.18 4.34 1spqB1 ILE 78 HB 0.01 0.01 0.12 -0.04 1.89 1.99 1spqB1 ILE 78 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.43 1spqB1 ILE 78 HG13 0.02 -0.01 -0.14 -0.04 1.21 1.03 1spqB1 ILE 78 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 1spqB1 ILE 78 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 1spqB1 SER 79 H 0.04 0.14 0.19 -0.55 8.46 8.28 1spqB1 SER 79 HA 0.08 0.20 0.93 -0.75 4.49 4.95 1spqB1 SER 79 HB2 0.12 0.13 0.14 -0.04 3.95 4.30 1spqB1 SER 79 HB3 0.09 0.03 -0.06 -0.04 3.93 3.94 1spqB1 PRO 80 HA -0.02 0.07 0.52 -0.51 4.44 4.51 1spqB1 PRO 80 HB2 -0.15 0.05 -0.05 -0.04 2.28 2.09 1spqB1 PRO 80 HB3 -0.11 0.13 0.02 -0.04 2.02 2.02 1spqB1 PRO 80 HG2 -0.08 0.10 -0.12 -0.04 2.03 1.89 1spqB1 PRO 80 HG3 -0.00 0.05 0.01 -0.04 2.03 2.05 1spqB1 PRO 80 HD2 0.19 0.12 0.06 -0.04 3.68 4.01 1spqB1 PRO 80 HD3 0.10 0.20 0.18 -0.04 3.65 4.09 1spqB1 ALA 81 H 0.02 0.13 -0.15 -0.55 8.40 7.85 1spqB1 ALA 81 HA -0.02 0.18 0.49 -0.75 4.34 4.24 1spqB1 ALA 81 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 1spqB1 MET 82 H 0.02 0.10 -0.21 -0.55 8.47 7.84 1spqB1 MET 82 HA 0.01 0.08 0.46 -0.75 4.52 4.32 1spqB1 MET 82 HB2 0.02 0.09 0.18 -0.04 2.15 2.39 1spqB1 MET 82 HB3 0.01 0.01 0.05 -0.04 2.03 2.06 1spqB1 MET 82 HG2 0.02 0.05 0.07 -0.04 2.63 2.72 1spqB1 MET 82 HG3 0.03 -0.00 0.11 -0.04 2.56 2.65 1spqB1 MET 82 HE3 0.03 0.04 0.07 -0.04 2.10 2.20 1spqB1 ILE 83 H 0.00 0.31 -0.18 -0.55 8.25 7.83 1spqB1 ILE 83 HA 0.01 -0.02 0.45 -0.75 4.18 3.86 1spqB1 ILE 83 HB -0.01 0.11 0.15 -0.04 1.89 2.11 1spqB1 ILE 83 HG12 0.01 -0.06 0.01 -0.04 1.49 1.41 1spqB1 ILE 83 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.11 1spqB1 ILE 83 HG23 0.01 0.04 -0.16 -0.04 0.93 0.78 1spqB1 ILE 83 HD13 0.01 -0.00 -0.14 -0.04 0.88 0.71 1spqB1 LYS 84 H -0.02 0.50 -0.05 -0.55 8.42 8.30 1spqB1 LYS 84 HA -0.02 0.27 0.53 -0.75 4.32 4.35 1spqB1 LYS 84 HB2 -0.03 0.01 0.13 -0.04 1.87 1.95 1spqB1 LYS 84 HB3 -0.03 -0.03 -0.00 -0.04 1.79 1.69 1spqB1 LYS 84 HG2 -0.06 0.07 -0.00 -0.04 1.46 1.42 1spqB1 LYS 84 HG3 -0.06 0.02 0.02 -0.04 1.46 1.40 1spqB1 LYS 84 HD2 -0.09 0.15 -0.09 -0.04 1.69 1.63 1spqB1 LYS 84 HD3 -0.06 -0.15 0.00 -0.04 1.68 1.44 1spqB1 LYS 84 HE2 -0.05 -0.10 0.00 -0.04 2.99 2.81 1spqB1 LYS 84 HE3 -0.07 0.06 0.01 -0.04 2.99 2.94 1spqB1 ASP 85 H -0.00 0.34 -0.29 -0.55 8.40 7.90 1spqB1 ASP 85 HA -0.00 0.02 0.37 -0.75 4.63 4.27 1spqB1 ASP 85 HB2 0.00 0.09 0.16 -0.04 2.71 2.92 1spqB1 ASP 85 HB3 0.01 0.11 0.19 -0.04 2.70 2.98 1spqB1 ILE 86 H 0.01 0.31 -0.26 -0.55 8.25 7.76 1spqB1 ILE 86 HA 0.02 0.15 0.81 -0.75 4.18 4.41 1spqB1 ILE 86 HB 0.03 -0.06 0.15 -0.04 1.89 1.97 1spqB1 ILE 86 HG12 0.03 -0.15 -0.02 -0.04 1.49 1.31 1spqB1 ILE 86 HG13 0.02 0.21 0.09 -0.04 1.21 1.48 1spqB1 ILE 86 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1spqB1 ILE 86 HD13 0.03 -0.02 -0.34 -0.04 0.88 0.51 1spqB1 GLY 87 H 0.01 0.33 -0.44 -0.55 8.43 7.77 1spqB1 GLY 87 HA2 0.00 0.11 0.26 -0.51 4.01 3.87 1spqB1 GLY 87 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 1spqB1 ALA 88 H 0.01 0.27 0.01 -0.55 8.40 8.14 1spqB1 ALA 88 HA 0.04 0.11 0.85 -0.75 4.34 4.59 1spqB1 ALA 88 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1spqB1 ALA 89 H 0.11 0.17 0.30 -0.55 8.40 8.43 1spqB1 ALA 89 HA -0.11 0.24 0.86 -0.75 4.34 4.58 1spqB1 ALA 89 HB3 -0.11 0.01 0.08 -0.04 1.41 1.35 1spqB1 TRP 90 H 0.18 0.28 0.23 -0.55 7.97 8.11 1spqB1 TRP 90 HA -0.00 0.38 0.98 -0.75 4.62 5.22 1spqB1 TRP 90 HB2 0.01 -0.05 -0.18 -0.04 3.23 2.97 1spqB1 TRP 90 HB3 0.03 -0.04 -0.16 -0.04 3.23 3.02 1spqB1 TRP 90 HD1 0.02 -0.08 -0.18 -0.04 7.22 6.95 1spqB1 TRP 90 HE1 0.08 0.06 -0.12 -0.04 10.20 10.18 1spqB1 TRP 90 HE3 0.03 -0.06 -0.52 -0.04 7.59 6.99 1spqB1 TRP 90 HZ2 0.19 0.04 -0.11 -0.04 7.44 7.52 1spqB1 TRP 90 HZ3 -0.08 0.06 -0.32 -0.04 7.13 6.75 1spqB1 TRP 90 HH2 -0.01 0.07 -0.19 -0.04 7.19 7.02 1spqB1 VAL 91 H 0.24 0.56 0.22 -0.55 8.24 8.71 1spqB1 VAL 91 HA 0.09 0.10 0.50 -0.75 4.13 4.07 1spqB1 VAL 91 HB 0.04 0.03 -0.09 -0.04 2.12 2.06 1spqB1 VAL 91 HG13 0.02 0.03 -0.13 -0.04 0.97 0.84 1spqB1 VAL 91 HG23 0.03 -0.01 -0.34 -0.04 0.95 0.58 1spqB1 ILE 92 H 0.05 0.57 0.08 -0.55 8.25 8.41 1spqB1 ILE 92 HA 0.07 0.23 0.82 -0.75 4.18 4.55 1spqB1 ILE 92 HB 0.03 -0.02 0.12 -0.04 1.89 1.98 1spqB1 ILE 92 HG12 0.04 0.02 -0.09 -0.04 1.49 1.43 1spqB1 ILE 92 HG13 0.04 -0.00 -0.15 -0.04 1.21 1.05 1spqB1 ILE 92 HG23 0.09 -0.03 -0.15 -0.04 0.93 0.80 1spqB1 ILE 92 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.67 1spqB1 LEU 93 H 0.04 0.71 0.28 -0.55 8.37 8.86 1spqB1 LEU 93 HA 0.03 0.07 0.86 -0.75 4.35 4.55 1spqB1 LEU 93 HB2 0.01 0.06 -0.06 -0.04 1.64 1.61 1spqB1 LEU 93 HB3 -0.00 -0.02 -0.04 -0.04 1.64 1.54 1spqB1 LEU 93 HG 0.02 -0.02 -0.71 -0.04 1.64 0.89 1spqB1 LEU 93 HD13 -0.01 0.01 -0.29 -0.04 0.93 0.60 1spqB1 LEU 93 HD23 0.00 0.01 -0.07 -0.04 0.89 0.80 1spqB1 GLY 94 H 0.02 0.14 0.14 -0.55 8.43 8.18 1spqB1 GLY 94 HA2 -0.00 0.00 0.29 -0.51 4.01 3.79 1spqB1 GLY 94 HA3 -0.01 0.20 0.51 -0.51 4.01 4.20 1spqB1 HIS 95 H 0.11 0.08 -0.24 -0.55 8.41 7.82 1spqB1 HIS 95 HA -0.01 0.14 0.38 -0.75 4.63 4.37 1spqB1 HIS 95 HB2 -0.00 0.16 -0.00 -0.04 3.26 3.37 1spqB1 HIS 95 HB3 0.01 -0.12 0.02 -0.04 3.20 3.06 1spqB1 HIS 95 HD2 -0.01 0.09 -0.05 -0.04 6.97 6.95 1spqB1 HIS 95 HE1 0.00 0.05 -0.01 -0.04 7.75 7.75 1spqB1 SER 96 H -0.40 0.22 0.10 -0.55 8.46 7.83 1spqB1 SER 96 HA -0.02 0.13 0.30 -0.75 4.49 4.14 1spqB1 SER 96 HB2 0.22 -0.01 -0.03 -0.04 3.95 4.09 1spqB1 SER 96 HB3 -0.01 0.10 0.03 -0.04 3.93 4.01 1spqB1 GLU 97 H 0.63 0.11 -0.23 -0.55 8.60 8.56 1spqB1 GLU 97 HA 0.15 0.07 0.53 -0.75 4.29 4.29 1spqB1 GLU 97 HB2 0.05 0.00 0.02 -0.04 2.09 2.13 1spqB1 GLU 97 HB3 0.15 0.06 -0.01 -0.04 1.99 2.14 1spqB1 GLU 97 HG2 0.08 0.05 0.02 -0.04 2.34 2.45 1spqB1 GLU 97 HG3 0.17 -0.04 -0.03 -0.04 2.34 2.40 1spqB1 ARG 98 H 0.17 0.18 -0.25 -0.55 8.46 8.01 1spqB1 ARG 98 HA 0.26 0.08 0.51 -0.75 4.34 4.44 1spqB1 ARG 98 HB2 0.06 0.14 0.02 -0.04 1.90 2.08 1spqB1 ARG 98 HB3 0.06 0.01 -0.03 -0.04 1.80 1.79 1spqB1 ARG 98 HG2 0.08 -0.07 0.05 -0.04 1.67 1.69 1spqB1 ARG 98 HG3 0.03 0.01 0.07 -0.04 1.67 1.74 1spqB1 ARG 98 HD2 0.03 -0.08 -0.08 -0.04 3.22 3.05 1spqB1 ARG 98 HD3 -0.04 0.11 0.00 -0.04 3.22 3.25 1spqB1 ARG 99 H -0.06 0.41 -0.21 -0.55 8.46 8.05 1spqB1 ARG 99 HA -0.10 0.12 0.43 -0.75 4.34 4.03 1spqB1 ARG 99 HB2 -0.77 0.02 0.09 -0.04 1.90 1.19 1spqB1 ARG 99 HB3 -0.59 -0.01 -0.02 -0.04 1.80 1.14 1spqB1 ARG 99 HG2 -0.11 0.06 -0.05 -0.04 1.67 1.53 1spqB1 ARG 99 HG3 -0.11 0.06 -0.19 -0.04 1.67 1.38 1spqB1 ARG 99 HD2 -0.13 -0.07 -0.06 -0.04 3.22 2.92 1spqB1 ARG 99 HD3 -0.09 -0.07 -0.01 -0.04 3.22 3.01 1spqB1 HIS 100 H -0.08 0.37 -0.13 -0.55 8.41 8.02 1spqB1 HIS 100 HA 0.01 0.18 0.54 -0.75 4.63 4.60 1spqB1 HIS 100 HB2 0.02 0.05 0.07 -0.04 3.26 3.36 1spqB1 HIS 100 HB3 0.01 -0.03 0.02 -0.04 3.20 3.16 1spqB1 HIS 100 HD2 0.02 0.06 -0.13 -0.04 6.97 6.88 1spqB1 HIS 100 HE1 0.01 0.03 -0.03 -0.04 7.75 7.71 1spqB1 VAL 101 H 0.03 0.28 0.11 -0.55 8.24 8.11 1spqB1 VAL 101 HA -0.16 0.15 0.85 -0.75 4.13 4.22 1spqB1 VAL 101 HB -0.30 0.16 0.18 -0.04 2.12 2.12 1spqB1 VAL 101 HG13 -0.76 -0.00 -0.04 -0.04 0.97 0.12 1spqB1 VAL 101 HG23 -0.05 -0.03 0.04 -0.04 0.95 0.87 1spqB1 PHE 102 H 0.06 0.19 -0.04 -0.55 8.34 8.01 1spqB1 PHE 102 HA 0.01 0.20 0.79 -0.75 4.62 4.87 1spqB1 PHE 102 HB2 0.00 0.03 0.14 -0.04 3.15 3.28 1spqB1 PHE 102 HB3 0.01 -0.01 0.13 -0.04 3.06 3.15 1spqB1 PHE 102 HD2 0.01 0.04 -0.04 -0.04 7.28 7.24 1spqB1 PHE 102 HE2 0.00 -0.03 -0.06 -0.04 7.38 7.25 1spqB1 PHE 102 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 1spqB1 GLY 103 H 0.04 0.03 -0.48 -0.55 8.43 7.47 1spqB1 GLY 103 HA2 0.03 0.16 0.27 -0.51 4.01 3.96 1spqB1 GLY 103 HA3 0.05 -0.01 0.18 -0.51 4.01 3.72 1spqB1 GLU 104 H 0.04 0.35 -0.02 -0.55 8.60 8.42 1spqB1 GLU 104 HA 0.03 0.05 0.53 -0.75 4.29 4.14 1spqB1 GLU 104 HB2 0.01 -0.09 -0.17 -0.04 2.09 1.80 1spqB1 GLU 104 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.87 1spqB1 GLU 104 HG2 0.05 0.05 -0.07 -0.04 2.34 2.33 1spqB1 GLU 104 HG3 0.08 0.15 -0.13 -0.04 2.34 2.40 1spqB1 SER 105 H 0.01 0.08 0.22 -0.55 8.46 8.22 1spqB1 SER 105 HA 0.00 0.22 0.56 -0.75 4.49 4.52 1spqB1 SER 105 HB2 0.01 -0.05 0.17 -0.04 3.95 4.04 1spqB1 SER 105 HB3 0.01 0.18 0.14 -0.04 3.93 4.22 1spqB1 ASP 106 H 0.00 0.20 0.17 -0.55 8.40 8.23 1spqB1 ASP 106 HA -0.01 0.13 0.46 -0.75 4.63 4.46 1spqB1 ASP 106 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 1spqB1 ASP 106 HB3 0.00 0.09 -0.01 -0.04 2.70 2.73 1spqB1 GLU 107 H -0.00 0.06 -0.15 -0.55 8.60 7.96 1spqB1 GLU 107 HA -0.01 0.17 0.41 -0.75 4.29 4.11 1spqB1 GLU 107 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.14 1spqB1 GLU 107 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.93 1spqB1 GLU 107 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 1spqB1 GLU 107 HG3 -0.00 0.05 0.03 -0.04 2.34 2.37 1spqB1 LEU 108 H -0.02 0.03 -0.20 -0.55 8.37 7.64 1spqB1 LEU 108 HA -0.06 0.09 0.44 -0.75 4.35 4.07 1spqB1 LEU 108 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 1spqB1 LEU 108 HB3 -0.01 0.04 0.12 -0.04 1.64 1.75 1spqB1 LEU 108 HG -0.03 0.03 -0.23 -0.04 1.64 1.37 1spqB1 LEU 108 HD13 -0.13 -0.00 0.03 -0.04 0.93 0.79 1spqB1 LEU 108 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 1spqB1 ILE 109 H -0.02 0.50 -0.15 -0.55 8.25 8.03 1spqB1 ILE 109 HA -0.03 -0.02 0.38 -0.75 4.18 3.75 1spqB1 ILE 109 HB -0.02 0.10 0.10 -0.04 1.89 2.03 1spqB1 ILE 109 HG12 -0.01 -0.16 0.01 -0.04 1.49 1.29 1spqB1 ILE 109 HG13 -0.01 -0.05 -0.05 -0.04 1.21 1.05 1spqB1 ILE 109 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 1spqB1 ILE 109 HD13 -0.02 0.02 -0.18 -0.04 0.88 0.66 1spqB1 GLY 110 H -0.03 0.46 -0.27 -0.55 8.43 8.04 1spqB1 GLY 110 HA2 -0.04 0.05 0.37 -0.51 4.01 3.89 1spqB1 GLY 110 HA3 -0.03 0.15 0.30 -0.51 4.01 3.92 1spqB1 GLN 111 H -0.06 0.38 -0.16 -0.55 8.47 8.09 1spqB1 GLN 111 HA -0.06 0.06 0.55 -0.75 4.36 4.15 1spqB1 GLN 111 HB2 -0.12 0.08 0.18 -0.04 2.15 2.25 1spqB1 GLN 111 HB3 -0.14 -0.03 0.04 -0.04 2.02 1.85 1spqB1 GLN 111 HG2 -0.06 -0.01 0.05 -0.04 2.40 2.33 1spqB1 GLN 111 HG3 -0.06 0.17 0.10 -0.04 2.39 2.57 1spqB1 GLN 111 HE21 -0.05 -0.05 -0.02 -0.04 6.97 6.81 1spqB1 GLN 111 HE22 -0.05 0.03 -0.00 -0.04 7.69 7.62 1spqB1 LYS 112 H -0.09 0.50 -0.14 -0.55 8.42 8.14 1spqB1 LYS 112 HA -0.08 0.00 0.35 -0.75 4.32 3.85 1spqB1 LYS 112 HB2 -0.05 0.11 0.13 -0.04 1.87 2.03 1spqB1 LYS 112 HB3 -0.04 -0.04 -0.09 -0.04 1.79 1.58 1spqB1 LYS 112 HG2 -0.14 -0.07 -0.21 -0.04 1.46 1.00 1spqB1 LYS 112 HG3 -0.13 0.12 -0.03 -0.04 1.46 1.38 1spqB1 LYS 112 HD2 -0.03 -0.11 -0.04 -0.04 1.69 1.47 1spqB1 LYS 112 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1spqB1 LYS 112 HE2 0.02 -0.03 0.14 -0.04 2.99 3.08 1spqB1 LYS 112 HE3 -0.01 -0.09 -0.05 -0.04 2.99 2.80 1spqB1 VAL 113 H -0.05 0.54 -0.17 -0.55 8.24 8.01 1spqB1 VAL 113 HA -0.06 -0.03 0.33 -0.75 4.13 3.62 1spqB1 VAL 113 HB -0.07 0.20 0.16 -0.04 2.12 2.37 1spqB1 VAL 113 HG13 -0.13 0.02 -0.20 -0.04 0.97 0.62 1spqB1 VAL 113 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.82 1spqB1 ALA 114 H -0.06 0.43 -0.08 -0.55 8.40 8.14 1spqB1 ALA 114 HA -0.08 0.16 0.49 -0.75 4.34 4.16 1spqB1 ALA 114 HB3 -0.04 0.01 0.15 -0.04 1.41 1.49 1spqB1 HIS 115 H 0.04 0.43 -0.20 -0.55 8.41 8.12 1spqB1 HIS 115 HA -0.07 0.02 0.46 -0.75 4.63 4.29 1spqB1 HIS 115 HB2 -0.10 0.09 0.14 -0.04 3.26 3.36 1spqB1 HIS 115 HB3 -0.10 0.06 0.15 -0.04 3.20 3.27 1spqB1 HIS 115 HD2 -0.06 0.01 0.02 -0.04 6.97 6.89 1spqB1 HIS 115 HE1 -0.03 -0.11 -0.46 -0.04 7.75 7.10 1spqB1 ALA 116 H -0.03 0.62 -0.03 -0.55 8.40 8.41 1spqB1 ALA 116 HA -0.19 -0.06 0.39 -0.75 4.34 3.73 1spqB1 ALA 116 HB3 -0.06 0.02 -0.01 -0.04 1.41 1.31 1spqB1 LEU 117 H -0.11 0.47 -0.25 -0.55 8.37 7.93 1spqB1 LEU 117 HA -0.14 0.26 0.47 -0.75 4.35 4.17 1spqB1 LEU 117 HB2 -0.12 0.11 0.16 -0.04 1.64 1.75 1spqB1 LEU 117 HB3 -0.13 -0.09 0.03 -0.04 1.64 1.41 1spqB1 LEU 117 HG -0.13 0.02 0.02 -0.04 1.64 1.51 1spqB1 LEU 117 HD13 -0.21 -0.02 -0.02 -0.04 0.93 0.64 1spqB1 LEU 117 HD23 -0.16 0.05 -0.01 -0.04 0.89 0.74 1spqB1 ALA 118 H -0.11 0.49 -0.07 -0.55 8.40 8.16 1spqB1 ALA 118 HA -0.08 0.02 0.53 -0.75 4.34 4.05 1spqB1 ALA 118 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.44 1spqB1 GLU 119 H -0.22 0.41 -0.38 -0.55 8.60 7.87 1spqB1 GLU 119 HA -0.14 0.05 0.54 -0.75 4.29 3.99 1spqB1 GLU 119 HB2 -0.27 0.11 0.05 -0.04 2.09 1.93 1spqB1 GLU 119 HB3 -0.17 -0.09 0.02 -0.04 1.99 1.70 1spqB1 GLU 119 HG2 -0.55 0.11 -0.03 -0.04 2.34 1.83 1spqB1 GLU 119 HG3 -0.69 -0.15 -0.09 -0.04 2.34 1.37 1spqB1 GLY 120 H -0.14 0.34 -0.43 -0.55 8.43 7.65 1spqB1 GLY 120 HA2 -0.12 0.04 0.24 -0.51 4.01 3.66 1spqB1 GLY 120 HA3 -0.11 0.04 0.48 -0.51 4.01 3.92 1spqB1 LEU 121 H -0.16 0.40 0.01 -0.55 8.37 8.07 1spqB1 LEU 121 HA -0.24 0.21 0.87 -0.75 4.35 4.43 1spqB1 LEU 121 HB2 -0.13 -0.04 -0.10 -0.04 1.64 1.33 1spqB1 LEU 121 HB3 -0.14 0.10 -0.10 -0.04 1.64 1.46 1spqB1 LEU 121 HG -0.11 -0.00 -0.16 -0.04 1.64 1.32 1spqB1 LEU 121 HD13 -0.04 -0.06 -0.16 -0.04 0.93 0.63 1spqB1 LEU 121 HD23 -0.09 -0.01 -0.23 -0.04 0.89 0.52 1spqB1 GLY 122 H -0.64 0.60 0.32 -0.55 8.43 8.16 1spqB1 GLY 122 HA2 -0.44 0.24 0.84 -0.51 4.01 4.14 1spqB1 GLY 122 HA3 -1.46 -0.01 0.37 -0.51 4.01 2.41 1spqB1 VAL 123 H 0.02 0.60 0.28 -0.55 8.24 8.59 1spqB1 VAL 123 HA 0.16 0.20 0.97 -0.75 4.13 4.70 1spqB1 VAL 123 HB -0.03 -0.00 0.09 -0.04 2.12 2.14 1spqB1 VAL 123 HG13 0.01 -0.03 -0.28 -0.04 0.97 0.63 1spqB1 VAL 123 HG23 -0.06 0.04 -0.26 -0.04 0.95 0.62 1spqB1 ILE 124 H 0.21 0.50 0.17 -0.55 8.25 8.58 1spqB1 ILE 124 HA 0.02 0.30 0.87 -0.75 4.18 4.61 1spqB1 ILE 124 HB 0.07 -0.10 0.11 -0.04 1.89 1.92 1spqB1 ILE 124 HG12 -0.24 0.08 -0.15 -0.04 1.49 1.14 1spqB1 ILE 124 HG13 0.12 -0.01 -0.26 -0.04 1.21 1.01 1spqB1 ILE 124 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.63 1spqB1 ILE 124 HD13 -0.04 -0.02 -0.22 -0.04 0.88 0.57 1spqB1 ALA 125 H 0.02 0.66 0.18 -0.55 8.40 8.71 1spqB1 ALA 125 HA 0.01 0.14 0.77 -0.75 4.34 4.51 1spqB1 ALA 125 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.35 1spqB1 CYS 126 H -0.00 0.58 0.29 -0.55 8.50 8.82 1spqB1 CYS 126 HA -0.03 0.23 0.70 -0.75 4.58 4.73 1spqB1 CYS 126 HB2 -0.05 0.04 -0.39 -0.04 2.97 2.53 1spqB1 CYS 126 HB3 -0.12 -0.05 -0.07 -0.04 2.97 2.69 1spqB1 ILE 127 H -0.00 0.64 0.42 -0.55 8.25 8.75 1spqB1 ILE 127 HA 0.01 0.15 0.73 -0.75 4.18 4.31 1spqB1 ILE 127 HB 0.04 -0.10 0.08 -0.04 1.89 1.86 1spqB1 ILE 127 HG12 0.06 0.11 -0.08 -0.04 1.49 1.54 1spqB1 ILE 127 HG13 0.19 -0.11 -0.17 -0.04 1.21 1.07 1spqB1 ILE 127 HG23 -0.01 0.03 -0.31 -0.04 0.93 0.60 1spqB1 ILE 127 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.75 1spqB1 GLY 128 H 0.06 0.19 0.15 -0.55 8.43 8.28 1spqB1 GLY 128 HA2 0.14 -0.04 0.41 -0.51 4.01 4.01 1spqB1 GLY 128 HA3 -0.05 0.39 0.57 -0.51 4.01 4.41 1spqB1 GLU 129 H 0.15 0.16 0.21 -0.55 8.60 8.58 1spqB1 GLU 129 HA 0.10 0.15 0.77 -0.75 4.29 4.56 1spqB1 GLU 129 HB2 0.11 -0.01 0.05 -0.04 2.09 2.20 1spqB1 GLU 129 HB3 0.15 0.05 0.08 -0.04 1.99 2.23 1spqB1 GLU 129 HG2 0.32 0.09 -0.22 -0.04 2.34 2.49 1spqB1 GLU 129 HG3 0.20 -0.03 -0.06 -0.04 2.34 2.41 1spqB1 LYS 130 H 0.06 0.14 0.18 -0.55 8.42 8.24 1spqB1 LYS 130 HA 0.09 0.11 0.62 -0.75 4.32 4.39 1spqB1 LYS 130 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.87 1spqB1 LYS 130 HB3 -0.04 -0.06 0.16 -0.04 1.79 1.81 1spqB1 LYS 130 HG2 -0.38 0.06 0.03 -0.04 1.46 1.14 1spqB1 LYS 130 HG3 -0.24 0.03 -0.00 -0.04 1.46 1.20 1spqB1 LYS 130 HD2 -0.28 0.10 0.01 -0.04 1.69 1.47 1spqB1 LYS 130 HD3 -0.06 -0.05 0.05 -0.04 1.68 1.58 1spqB1 LYS 130 HE2 -0.11 -0.09 0.03 -0.04 2.99 2.78 1spqB1 LYS 130 HE3 -0.24 0.07 0.01 -0.04 2.99 2.79 1spqB1 LEU 131 H 0.08 0.22 0.15 -0.55 8.37 8.26 1spqB1 LEU 131 HA -0.18 0.11 0.40 -0.75 4.35 3.92 1spqB1 LEU 131 HB2 0.05 0.03 0.13 -0.04 1.64 1.82 1spqB1 LEU 131 HB3 -0.02 0.00 0.14 -0.04 1.64 1.72 1spqB1 LEU 131 HG -0.13 0.02 -0.19 -0.04 1.64 1.30 1spqB1 LEU 131 HD13 -0.42 0.00 0.04 -0.04 0.93 0.52 1spqB1 LEU 131 HD23 -0.04 0.03 -0.00 -0.04 0.89 0.84 1spqB1 ASP 132 H -0.02 0.11 -0.03 -0.55 8.40 7.91 1spqB1 ASP 132 HA -0.05 0.14 0.42 -0.75 4.63 4.38 1spqB1 ASP 132 HB2 -0.02 0.08 0.01 -0.04 2.71 2.74 1spqB1 ASP 132 HB3 -0.03 0.06 0.08 -0.04 2.70 2.78 1spqB1 GLU 133 H 0.00 0.01 -0.43 -0.55 8.60 7.64 1spqB1 GLU 133 HA -0.00 0.13 0.39 -0.75 4.29 4.06 1spqB1 GLU 133 HB2 0.05 -0.00 0.08 -0.04 2.09 2.17 1spqB1 GLU 133 HB3 0.03 0.04 -0.08 -0.04 1.99 1.94 1spqB1 GLU 133 HG2 0.02 0.09 -0.01 -0.04 2.34 2.40 1spqB1 GLU 133 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.23 1spqB1 ARG 134 H 0.00 0.46 -0.09 -0.55 8.46 8.27 1spqB1 ARG 134 HA 0.02 -0.07 0.45 -0.75 4.34 3.99 1spqB1 ARG 134 HB2 0.11 -0.04 0.06 -0.04 1.90 1.99 1spqB1 ARG 134 HB3 -0.28 0.10 0.11 -0.04 1.80 1.69 1spqB1 ARG 134 HG2 -0.26 0.06 -0.19 -0.04 1.67 1.24 1spqB1 ARG 134 HG3 -0.04 -0.05 0.04 -0.04 1.67 1.58 1spqB1 ARG 134 HD2 -0.39 -0.01 -0.02 -0.04 3.22 2.76 1spqB1 ARG 134 HD3 -0.06 0.04 -0.03 -0.04 3.22 3.13 1spqB1 GLU 135 H -0.11 0.41 -0.20 -0.55 8.60 8.15 1spqB1 GLU 135 HA -0.10 0.06 0.40 -0.75 4.29 3.89 1spqB1 GLU 135 HB2 -0.08 0.07 0.12 -0.04 2.09 2.16 1spqB1 GLU 135 HB3 -0.08 0.00 0.04 -0.04 1.99 1.92 1spqB1 GLU 135 HG2 -0.17 -0.02 0.02 -0.04 2.34 2.13 1spqB1 GLU 135 HG3 -0.18 0.18 0.06 -0.04 2.34 2.35 1spqB1 ALA 136 H -0.04 0.27 -0.30 -0.55 8.40 7.78 1spqB1 ALA 136 HA -0.02 0.13 0.57 -0.75 4.34 4.26 1spqB1 ALA 136 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.45 1spqB1 GLY 137 H -0.03 0.34 -0.48 -0.55 8.43 7.71 1spqB1 GLY 137 HA2 -0.01 0.05 0.32 -0.51 4.01 3.85 1spqB1 GLY 137 HA3 -0.01 0.13 0.47 -0.51 4.01 4.08 1spqB1 ILE 138 H -0.01 0.41 -0.10 -0.55 8.25 8.01 1spqB1 ILE 138 HA -0.02 0.20 0.80 -0.75 4.18 4.41 1spqB1 ILE 138 HB -0.00 -0.10 0.14 -0.04 1.89 1.88 1spqB1 ILE 138 HG12 -0.00 0.09 -0.02 -0.04 1.49 1.52 1spqB1 ILE 138 HG13 0.01 -0.07 -0.07 -0.04 1.21 1.03 1spqB1 ILE 138 HG23 0.00 0.07 -0.16 -0.04 0.93 0.79 1spqB1 ILE 138 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1spqB1 THR 139 H -0.00 0.24 -0.29 -0.55 8.28 7.67 1spqB1 THR 139 HA 0.04 -0.01 0.32 -0.75 4.39 3.99 1spqB1 THR 139 HB -0.00 0.03 0.08 -0.04 4.32 4.39 1spqB1 THR 139 HG23 0.05 0.01 -0.13 -0.04 1.22 1.11 1spqB1 GLU 140 H -0.12 0.19 -0.12 -0.55 8.60 8.00 1spqB1 GLU 140 HA -0.46 0.08 0.29 -0.75 4.29 3.45 1spqB1 GLU 140 HB2 -0.20 0.01 0.07 -0.04 2.09 1.93 1spqB1 GLU 140 HB3 -0.62 0.07 -0.10 -0.04 1.99 1.31 1spqB1 GLU 140 HG2 -0.34 0.04 -0.01 -0.04 2.34 1.99 1spqB1 GLU 140 HG3 -0.15 -0.05 0.01 -0.04 2.34 2.10 1spqB1 LYS 141 H -0.12 0.11 -0.19 -0.55 8.42 7.66 1spqB1 LYS 141 HA -0.00 0.09 0.41 -0.75 4.32 4.06 1spqB1 LYS 141 HB2 -0.00 0.02 0.09 -0.04 1.87 1.93 1spqB1 LYS 141 HB3 -0.01 0.05 0.06 -0.04 1.79 1.85 1spqB1 LYS 141 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.41 1spqB1 LYS 141 HG3 0.06 0.03 0.02 -0.04 1.46 1.54 1spqB1 LYS 141 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 1spqB1 LYS 141 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.59 1spqB1 LYS 141 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 1spqB1 LYS 141 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1spqB1 VAL 142 H -0.04 0.45 -0.23 -0.55 8.24 7.87 1spqB1 VAL 142 HA 0.02 0.05 0.41 -0.75 4.13 3.86 1spqB1 VAL 142 HB 0.02 0.12 0.14 -0.04 2.12 2.35 1spqB1 VAL 142 HG13 0.05 -0.04 -0.14 -0.04 0.97 0.80 1spqB1 VAL 142 HG23 0.02 0.00 0.03 -0.04 0.95 0.97 1spqB1 VAL 143 H -0.06 0.52 -0.01 -0.55 8.24 8.14 1spqB1 VAL 143 HA 0.01 -0.00 0.48 -0.75 4.13 3.86 1spqB1 VAL 143 HB -0.01 0.02 -0.02 -0.04 2.12 2.08 1spqB1 VAL 143 HG13 0.11 -0.01 -0.04 -0.04 0.97 0.98 1spqB1 VAL 143 HG23 -0.18 0.07 -0.04 -0.04 0.95 0.76 1spqB1 PHE 144 H -0.06 0.54 -0.21 -0.55 8.34 8.06 1spqB1 PHE 144 HA -0.52 0.06 0.51 -0.75 4.62 3.92 1spqB1 PHE 144 HB2 -0.00 0.09 0.13 -0.04 3.15 3.33 1spqB1 PHE 144 HB3 0.03 -0.01 -0.03 -0.04 3.06 3.01 1spqB1 PHE 144 HD2 -0.05 -0.04 -0.10 -0.04 7.28 7.05 1spqB1 PHE 144 HE2 0.10 -0.01 -0.14 -0.04 7.38 7.29 1spqB1 PHE 144 HZ 0.14 0.02 -0.07 -0.04 7.32 7.37 1spqB1 GLU 145 H 0.07 0.43 -0.19 -0.55 8.60 8.37 1spqB1 GLU 145 HA 0.05 0.05 0.46 -0.75 4.29 4.10 1spqB1 GLU 145 HB2 0.06 0.16 0.19 -0.04 2.09 2.46 1spqB1 GLU 145 HB3 0.03 0.12 0.20 -0.04 1.99 2.30 1spqB1 GLU 145 HG2 0.03 -0.05 -0.11 -0.04 2.34 2.17 1spqB1 GLU 145 HG3 0.05 -0.00 0.04 -0.04 2.34 2.39 1spqB1 GLN 146 H -0.01 0.43 -0.07 -0.55 8.47 8.27 1spqB1 GLN 146 HA -0.01 0.02 0.49 -0.75 4.36 4.10 1spqB1 GLN 146 HB2 -0.01 0.04 0.14 -0.04 2.15 2.27 1spqB1 GLN 146 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 1spqB1 GLN 146 HG2 0.01 -0.04 0.07 -0.04 2.40 2.40 1spqB1 GLN 146 HG3 0.02 0.13 0.11 -0.04 2.39 2.61 1spqB1 GLN 146 HE21 0.09 0.12 0.09 -0.04 6.97 7.23 1spqB1 GLN 146 HE22 0.06 -0.03 0.04 -0.04 7.69 7.72 1spqB1 THR 147 H -0.16 0.45 -0.28 -0.55 8.28 7.75 1spqB1 THR 147 HA -0.13 0.04 0.41 -0.75 4.39 3.95 1spqB1 THR 147 HB -0.79 0.09 0.16 -0.04 4.32 3.73 1spqB1 THR 147 HG23 -0.59 -0.01 -0.08 -0.04 1.22 0.50 1spqB1 LYS 148 H -0.24 0.51 -0.19 -0.55 8.42 7.95 1spqB1 LYS 148 HA 0.19 0.05 0.44 -0.75 4.32 4.25 1spqB1 LYS 148 HB2 0.26 0.05 0.10 -0.04 1.87 2.23 1spqB1 LYS 148 HB3 0.07 0.08 0.13 -0.04 1.79 2.02 1spqB1 LYS 148 HG2 0.12 -0.02 -0.16 -0.04 1.46 1.35 1spqB1 LYS 148 HG3 0.27 0.00 0.04 -0.04 1.46 1.72 1spqB1 LYS 148 HD2 0.14 0.02 -0.01 -0.04 1.69 1.79 1spqB1 LYS 148 HD3 0.14 -0.01 -0.02 -0.04 1.68 1.75 1spqB1 LYS 148 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.96 1spqB1 LYS 148 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.95 1spqB1 ALA 149 H -0.01 0.34 -0.29 -0.55 8.40 7.89 1spqB1 ALA 149 HA 0.03 0.04 0.37 -0.75 4.34 4.02 1spqB1 ALA 149 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1spqB1 ILE 150 H -0.01 0.29 -0.37 -0.55 8.25 7.61 1spqB1 ILE 150 HA -0.04 0.07 0.64 -0.75 4.18 4.10 1spqB1 ILE 150 HB 0.00 0.11 0.12 -0.04 1.89 2.08 1spqB1 ILE 150 HG12 -0.03 -0.04 -0.10 -0.04 1.49 1.27 1spqB1 ILE 150 HG13 -0.02 -0.03 -0.11 -0.04 1.21 1.00 1spqB1 ILE 150 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.60 1spqB1 ILE 150 HD13 -0.01 0.00 -0.18 -0.04 0.88 0.64 1spqB1 ALA 151 H 0.12 0.56 -0.01 -0.55 8.40 8.51 1spqB1 ALA 151 HA 0.09 0.02 0.24 -0.75 4.34 3.94 1spqB1 ALA 151 HB3 0.63 0.01 0.05 -0.04 1.41 2.06 1spqB1 ASP 152 H 0.12 0.51 -0.17 -0.55 8.40 8.32 1spqB1 ASP 152 HA 0.09 0.07 0.52 -0.75 4.63 4.56 1spqB1 ASP 152 HB2 0.05 0.05 -0.00 -0.04 2.71 2.77 1spqB1 ASP 152 HB3 0.04 -0.06 0.05 -0.04 2.70 2.68 1spqB1 ASN 153 H -0.02 0.41 -0.65 -0.55 8.53 7.71 1spqB1 ASN 153 HA -0.04 0.11 0.72 -0.75 4.76 4.79 1spqB1 ASN 153 HB2 -0.06 0.16 0.11 -0.04 2.88 3.05 1spqB1 ASN 153 HB3 -0.07 -0.11 0.19 -0.04 2.79 2.76 1spqB1 ASN 153 HD21 -0.01 -0.15 -0.08 -0.04 7.03 6.74 1spqB1 ASN 153 HD22 -0.02 0.47 0.08 -0.04 7.74 8.23 1spqB1 VAL 154 H -0.12 0.45 -0.22 -0.55 8.24 7.80 1spqB1 VAL 154 HA -0.29 0.10 0.80 -0.75 4.13 3.98 1spqB1 VAL 154 HB -0.71 0.07 0.10 -0.04 2.12 1.54 1spqB1 VAL 154 HG13 -1.46 -0.00 -0.32 -0.04 0.97 -0.86 1spqB1 VAL 154 HG23 -0.65 0.06 -0.22 -0.04 0.95 0.09 1spqB1 LYS 155 H -0.15 0.18 0.05 -0.55 8.42 7.95 1spqB1 LYS 155 HA -0.01 0.20 0.74 -0.75 4.32 4.49 1spqB1 LYS 155 HB2 -0.06 0.01 0.05 -0.04 1.87 1.83 1spqB1 LYS 155 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 1spqB1 LYS 155 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.38 1spqB1 LYS 155 HG3 -0.05 0.01 -0.16 -0.04 1.46 1.22 1spqB1 LYS 155 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.62 1spqB1 LYS 155 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1spqB1 LYS 155 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1spqB1 LYS 155 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1spqB1 ASP 156 H -0.17 0.17 -0.06 -0.55 8.40 7.79 1spqB1 ASP 156 HA 0.07 0.12 0.69 -0.75 4.63 4.76 1spqB1 ASP 156 HB2 -0.02 0.08 -0.18 -0.04 2.71 2.55 1spqB1 ASP 156 HB3 -0.06 0.03 0.07 -0.04 2.70 2.70 1spqB1 TRP 157 H 0.33 0.19 0.06 -0.55 7.97 8.00 1spqB1 TRP 157 HA 0.01 0.15 0.48 -0.75 4.62 4.50 1spqB1 TRP 157 HB2 0.02 -0.01 0.04 -0.04 3.23 3.23 1spqB1 TRP 157 HB3 0.02 0.09 0.09 -0.04 3.23 3.39 1spqB1 TRP 157 HD1 0.02 -0.01 -0.13 -0.04 7.22 7.06 1spqB1 TRP 157 HE1 0.06 0.12 -0.07 -0.04 10.20 10.27 1spqB1 TRP 157 HE3 0.02 0.05 -0.04 -0.04 7.59 7.59 1spqB1 TRP 157 HZ2 0.15 0.01 -0.02 -0.04 7.44 7.54 1spqB1 TRP 157 HZ3 0.02 -0.02 -0.12 -0.04 7.13 6.97 1spqB1 TRP 157 HH2 0.06 -0.03 -0.08 -0.04 7.19 7.10 1spqB1 SER 158 H 0.10 0.03 -0.30 -0.55 8.46 7.75 1spqB1 SER 158 HA 0.12 0.15 0.28 -0.75 4.49 4.29 1spqB1 SER 158 HB2 0.05 0.07 0.03 -0.04 3.95 4.06 1spqB1 SER 158 HB3 0.07 -0.02 0.05 -0.04 3.93 3.99 1spqB1 LYS 159 H -0.01 0.09 -0.33 -0.55 8.42 7.61 1spqB1 LYS 159 HA -0.00 0.25 0.84 -0.75 4.32 4.65 1spqB1 LYS 159 HB2 -0.15 0.04 0.07 -0.04 1.87 1.79 1spqB1 LYS 159 HB3 -0.30 -0.03 0.16 -0.04 1.79 1.58 1spqB1 LYS 159 HG2 -0.06 -0.02 -0.42 -0.04 1.46 0.92 1spqB1 LYS 159 HG3 -0.10 -0.02 -0.10 -0.04 1.46 1.20 1spqB1 LYS 159 HD2 -0.28 -0.00 -0.06 -0.04 1.69 1.31 1spqB1 LYS 159 HD3 -0.11 -0.01 -0.09 -0.04 1.68 1.43 1spqB1 LYS 159 HE2 -0.12 -0.04 -0.07 -0.04 2.99 2.71 1spqB1 LYS 159 HE3 -0.16 0.03 -0.14 -0.04 2.99 2.67 1spqB1 VAL 160 H 0.09 0.46 -0.26 -0.55 8.24 7.99 1spqB1 VAL 160 HA 0.07 0.20 1.01 -0.75 4.13 4.65 1spqB1 VAL 160 HB 0.11 0.04 0.09 -0.04 2.12 2.33 1spqB1 VAL 160 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.70 1spqB1 VAL 160 HG23 -0.29 -0.02 -0.11 -0.04 0.95 0.48 1spqB1 VAL 161 H 0.10 0.58 0.31 -0.55 8.24 8.68 1spqB1 VAL 161 HA -0.02 0.27 0.75 -0.75 4.13 4.37 1spqB1 VAL 161 HB -0.35 -0.10 0.05 -0.04 2.12 1.68 1spqB1 VAL 161 HG13 -0.47 -0.01 -0.28 -0.04 0.97 0.17 1spqB1 VAL 161 HG23 -0.56 0.01 -0.19 -0.04 0.95 0.16 1spqB1 LEU 162 H 0.02 0.56 0.21 -0.55 8.37 8.62 1spqB1 LEU 162 HA 0.03 0.19 0.82 -0.75 4.35 4.64 1spqB1 LEU 162 HB2 0.05 0.13 0.14 -0.04 1.64 1.92 1spqB1 LEU 162 HB3 -0.00 -0.09 -0.08 -0.04 1.64 1.42 1spqB1 LEU 162 HG 0.22 0.02 -0.07 -0.04 1.64 1.77 1spqB1 LEU 162 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.80 1spqB1 LEU 162 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 1spqB1 ALA 163 H -0.00 0.71 0.21 -0.55 8.40 8.77 1spqB1 ALA 163 HA 0.01 0.29 0.93 -0.75 4.34 4.82 1spqB1 ALA 163 HB3 -0.02 -0.02 -0.21 -0.04 1.41 1.12 1spqB1 TYR 164 H 0.13 0.61 0.23 -0.55 8.29 8.72 1spqB1 TYR 164 HA -0.03 0.21 0.87 -0.75 4.56 4.86 1spqB1 TYR 164 HB2 -0.06 0.04 -0.02 -0.04 3.06 2.98 1spqB1 TYR 164 HB3 0.12 0.04 0.15 -0.04 2.98 3.25 1spqB1 TYR 164 HD2 0.22 0.03 -0.07 -0.04 7.15 7.29 1spqB1 TYR 164 HE2 0.11 -0.07 -0.06 -0.04 6.85 6.79 1spqB1 GLU 165 H -0.26 0.74 0.33 -0.55 8.60 8.87 1spqB1 GLU 165 HA -0.56 0.12 0.79 -0.75 4.29 3.89 1spqB1 GLU 165 HB2 -0.29 -0.13 -0.18 -0.04 2.09 1.45 1spqB1 GLU 165 HB3 -0.34 0.21 -0.13 -0.04 1.99 1.69 1spqB1 GLU 165 HG2 -0.26 0.06 -0.17 -0.04 2.34 1.93 1spqB1 GLU 165 HG3 -0.22 0.13 -0.04 -0.04 2.34 2.17 1spqB1 PRO 166 HA -0.37 0.04 0.80 -0.51 4.44 4.40 1spqB1 PRO 166 HB2 -1.62 -0.04 0.05 -0.04 2.28 0.63 1spqB1 PRO 166 HB3 -0.51 0.04 0.13 -0.04 2.02 1.64 1spqB1 PRO 166 HG2 -0.59 -0.00 0.16 -0.04 2.03 1.56 1spqB1 PRO 166 HG3 -0.31 0.09 0.09 -0.04 2.03 1.86 1spqB1 PRO 166 HD2 -0.61 0.09 0.13 -0.04 3.68 3.25 1spqB1 PRO 166 HD3 -0.81 0.16 -0.03 -0.04 3.65 2.93 1spqB1 VAL 167 H -0.13 0.41 0.09 -0.55 8.24 8.06 1spqB1 VAL 167 HA -0.13 0.09 0.26 -0.75 4.13 3.60 1spqB1 VAL 167 HB 0.02 -0.12 0.03 -0.04 2.12 2.01 1spqB1 VAL 167 HG13 -0.03 -0.00 -0.12 -0.04 0.97 0.78 1spqB1 VAL 167 HG23 0.01 0.01 -0.18 -0.04 0.95 0.76 1spqB1 TRP 168 H 0.20 0.08 -0.14 -0.55 7.97 7.56 1spqB1 TRP 168 HA -0.02 0.12 0.43 -0.75 4.62 4.39 1spqB1 TRP 168 HB2 -0.01 0.08 0.04 -0.04 3.23 3.30 1spqB1 TRP 168 HB3 -0.02 -0.12 0.05 -0.04 3.23 3.10 1spqB1 TRP 168 HD1 -0.02 -0.06 -0.21 -0.04 7.22 6.90 1spqB1 TRP 168 HE1 0.04 -0.01 -0.03 -0.04 10.20 10.16 1spqB1 TRP 168 HE3 0.01 0.01 -0.00 -0.04 7.59 7.57 1spqB1 TRP 168 HZ2 0.08 -0.00 -0.01 -0.04 7.44 7.46 1spqB1 TRP 168 HZ3 0.03 0.03 -0.26 -0.04 7.13 6.89 1spqB1 TRP 168 HH2 0.05 0.05 -0.10 -0.04 7.19 7.15 1spqB1 THR 177 HA 0.01 0.06 0.21 -0.75 4.39 3.92 1spqB1 THR 177 HB 0.01 0.05 0.14 -0.04 4.32 4.47 1spqB1 THR 177 HG23 0.04 0.03 0.07 -0.04 1.22 1.32 1spqB1 PRO 178 HA -0.15 0.10 0.56 -0.51 4.44 4.43 1spqB1 PRO 178 HB2 -0.05 0.06 -0.04 -0.04 2.28 2.20 1spqB1 PRO 178 HB3 -0.06 0.14 -0.05 -0.04 2.02 2.00 1spqB1 PRO 178 HG2 -0.02 0.07 0.01 -0.04 2.03 2.05 1spqB1 PRO 178 HG3 -0.03 0.05 0.02 -0.04 2.03 2.03 1spqB1 PRO 178 HD2 -0.02 0.09 0.19 -0.04 3.68 3.90 1spqB1 PRO 178 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 1spqB1 GLN 179 H -0.03 0.14 -0.17 -0.55 8.47 7.86 1spqB1 GLN 179 HA -0.04 0.13 0.48 -0.75 4.36 4.18 1spqB1 GLN 179 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.16 1spqB1 GLN 179 HB3 -0.00 0.04 -0.01 -0.04 2.02 2.01 1spqB1 GLN 179 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 1spqB1 GLN 179 HG3 -0.03 0.04 0.01 -0.04 2.39 2.37 1spqB1 GLN 179 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.93 1spqB1 GLN 179 HE22 -0.03 0.05 -0.01 -0.04 7.69 7.65 1spqB1 GLN 180 H 0.00 0.16 -0.21 -0.55 8.47 7.88 1spqB1 GLN 180 HA 0.04 0.06 0.54 -0.75 4.36 4.25 1spqB1 GLN 180 HB2 0.08 0.25 0.12 -0.04 2.15 2.56 1spqB1 GLN 180 HB3 0.14 -0.04 0.03 -0.04 2.02 2.10 1spqB1 GLN 180 HG2 0.08 -0.01 0.02 -0.04 2.40 2.45 1spqB1 GLN 180 HG3 0.05 -0.09 0.02 -0.04 2.39 2.33 1spqB1 GLN 180 HE21 0.10 0.00 -0.00 -0.04 6.97 7.03 1spqB1 GLN 180 HE22 0.07 -0.02 0.00 -0.04 7.69 7.70 1spqB1 ALA 181 H -0.08 0.40 -0.17 -0.55 8.40 8.01 1spqB1 ALA 181 HA 0.05 0.01 0.51 -0.75 4.34 4.16 1spqB1 ALA 181 HB3 -0.43 0.05 0.12 -0.04 1.41 1.11 1spqB1 GLN 182 H -0.11 0.49 -0.13 -0.55 8.47 8.18 1spqB1 GLN 182 HA -0.09 0.02 0.34 -0.75 4.36 3.88 1spqB1 GLN 182 HB2 -0.09 0.04 0.15 -0.04 2.15 2.21 1spqB1 GLN 182 HB3 -0.05 0.10 0.20 -0.04 2.02 2.23 1spqB1 GLN 182 HG2 -0.04 0.01 0.03 -0.04 2.40 2.36 1spqB1 GLN 182 HG3 0.00 0.03 -0.24 -0.04 2.39 2.14 1spqB1 GLN 182 HE21 0.09 0.05 -0.01 -0.04 6.97 7.07 1spqB1 GLN 182 HE22 0.06 0.05 -0.03 -0.04 7.69 7.74 1spqB1 GLU 183 H -0.00 0.35 -0.35 -0.55 8.60 8.06 1spqB1 GLU 183 HA 0.03 0.04 0.40 -0.75 4.29 4.00 1spqB1 GLU 183 HB2 0.02 0.12 0.16 -0.04 2.09 2.35 1spqB1 GLU 183 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.90 1spqB1 GLU 183 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1spqB1 GLU 183 HG3 0.01 0.16 0.09 -0.04 2.34 2.55 1spqB1 VAL 184 H 0.01 0.39 -0.18 -0.55 8.24 7.91 1spqB1 VAL 184 HA -0.07 0.00 0.49 -0.75 4.13 3.80 1spqB1 VAL 184 HB -0.22 0.14 0.13 -0.04 2.12 2.12 1spqB1 VAL 184 HG13 -0.81 -0.02 -0.12 -0.04 0.97 -0.02 1spqB1 VAL 184 HG23 -0.08 0.02 0.02 -0.04 0.95 0.87 1spqB1 HIS 185 H 0.20 0.54 -0.08 -0.55 8.41 8.53 1spqB1 HIS 185 HA -0.02 0.01 0.41 -0.75 4.63 4.27 1spqB1 HIS 185 HB2 0.01 -0.01 0.04 -0.04 3.26 3.25 1spqB1 HIS 185 HB3 0.02 0.22 -0.07 -0.04 3.20 3.33 1spqB1 HIS 185 HD2 0.01 -0.06 -0.01 -0.04 6.97 6.87 1spqB1 HIS 185 HE1 0.14 -0.08 -0.38 -0.04 7.75 7.38 1spqB1 GLU 186 H 0.10 0.53 -0.19 -0.55 8.60 8.50 1spqB1 GLU 186 HA 0.07 0.08 0.45 -0.75 4.29 4.14 1spqB1 GLU 186 HB2 0.06 0.07 0.12 -0.04 2.09 2.31 1spqB1 GLU 186 HB3 0.06 0.06 0.09 -0.04 1.99 2.16 1spqB1 GLU 186 HG2 0.05 -0.04 -0.10 -0.04 2.34 2.21 1spqB1 GLU 186 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 1spqB1 LYS 187 H 0.07 0.39 -0.19 -0.55 8.42 8.13 1spqB1 LYS 187 HA 0.14 0.05 0.54 -0.75 4.32 4.30 1spqB1 LYS 187 HB2 0.08 0.11 0.16 -0.04 1.87 2.18 1spqB1 LYS 187 HB3 0.28 -0.06 -0.02 -0.04 1.79 1.95 1spqB1 LYS 187 HG2 0.15 -0.04 0.03 -0.04 1.46 1.56 1spqB1 LYS 187 HG3 0.09 0.01 0.01 -0.04 1.46 1.52 1spqB1 LYS 187 HD2 0.03 0.17 -0.01 -0.04 1.69 1.84 1spqB1 LYS 187 HD3 0.01 -0.10 -0.01 -0.04 1.68 1.54 1spqB1 LYS 187 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 1spqB1 LYS 187 HE3 0.04 0.03 -0.00 -0.04 2.99 3.02 1spqB1 LEU 188 H 0.08 0.49 -0.16 -0.55 8.37 8.23 1spqB1 LEU 188 HA 0.20 -0.02 0.48 -0.75 4.35 4.25 1spqB1 LEU 188 HB2 -0.04 0.17 0.14 -0.04 1.64 1.87 1spqB1 LEU 188 HB3 -0.02 -0.00 -0.03 -0.04 1.64 1.55 1spqB1 LEU 188 HG -0.03 0.08 0.01 -0.04 1.64 1.66 1spqB1 LEU 188 HD13 -0.20 -0.02 -0.14 -0.04 0.93 0.53 1spqB1 LEU 188 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 1spqB1 ARG 189 H 0.05 0.48 -0.16 -0.55 8.46 8.28 1spqB1 ARG 189 HA 0.00 0.07 0.54 -0.75 4.34 4.20 1spqB1 ARG 189 HB2 0.03 0.13 0.16 -0.04 1.90 2.17 1spqB1 ARG 189 HB3 0.03 0.03 0.09 -0.04 1.80 1.92 1spqB1 ARG 189 HG2 -0.02 -0.15 -0.07 -0.04 1.67 1.40 1spqB1 ARG 189 HG3 -0.02 0.14 0.14 -0.04 1.67 1.88 1spqB1 ARG 189 HD2 0.02 -0.11 -0.02 -0.04 3.22 3.07 1spqB1 ARG 189 HD3 -0.00 0.12 -0.01 -0.04 3.22 3.29 1spqB1 GLY 190 H 0.07 0.40 -0.20 -0.55 8.43 8.15 1spqB1 GLY 190 HA2 -0.02 0.02 0.48 -0.51 4.01 3.98 1spqB1 GLY 190 HA3 0.04 0.06 0.30 -0.51 4.01 3.90 1spqB1 TRP 191 H 0.19 0.43 -0.29 -0.55 7.97 7.74 1spqB1 TRP 191 HA -0.19 -0.01 0.50 -0.75 4.62 4.16 1spqB1 TRP 191 HB2 -0.45 0.03 0.12 -0.04 3.23 2.90 1spqB1 TRP 191 HB3 -0.15 0.21 0.12 -0.04 3.23 3.36 1spqB1 TRP 191 HD1 -1.48 -0.03 -0.00 -0.04 7.22 5.66 1spqB1 TRP 191 HE1 -0.37 -0.03 -0.03 -0.04 10.20 9.73 1spqB1 TRP 191 HE3 -0.09 0.09 -0.43 -0.04 7.59 7.12 1spqB1 TRP 191 HZ2 -0.19 -0.02 -0.03 -0.04 7.44 7.16 1spqB1 TRP 191 HZ3 0.06 0.04 -0.17 -0.04 7.13 7.03 1spqB1 TRP 191 HH2 0.04 0.02 -0.09 -0.04 7.19 7.11 1spqB1 LEU 192 H 0.16 0.44 -0.17 -0.55 8.37 8.26 1spqB1 LEU 192 HA 0.03 0.00 0.32 -0.75 4.35 3.95 1spqB1 LEU 192 HB2 -0.09 0.19 0.16 -0.04 1.64 1.86 1spqB1 LEU 192 HB3 -0.27 -0.08 -0.05 -0.04 1.64 1.19 1spqB1 LEU 192 HG 0.09 0.13 0.07 -0.04 1.64 1.88 1spqB1 LEU 192 HD13 -0.18 0.01 -0.05 -0.04 0.93 0.67 1spqB1 LEU 192 HD23 -0.35 -0.02 -0.07 -0.04 0.89 0.41 1spqB1 LYS 193 H -0.09 0.37 -0.40 -0.55 8.42 7.74 1spqB1 LYS 193 HA -0.14 0.05 0.09 -0.75 4.32 3.57 1spqB1 LYS 193 HB2 -0.08 0.10 0.09 -0.04 1.87 1.93 1spqB1 LYS 193 HB3 -0.12 0.11 0.06 -0.04 1.79 1.80 1spqB1 LYS 193 HG2 -0.11 -0.04 -0.12 -0.04 1.46 1.15 1spqB1 LYS 193 HG3 -0.08 -0.05 0.01 -0.04 1.46 1.30 1spqB1 LYS 193 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.60 1spqB1 LYS 193 HD3 -0.08 0.01 -0.06 -0.04 1.68 1.51 1spqB1 LYS 193 HE2 -0.07 -0.05 -0.02 -0.04 2.99 2.82 1spqB1 LYS 193 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.91 1spqB1 SER 194 H -0.33 0.36 -0.16 -0.55 8.46 7.79 1spqB1 SER 194 HA -0.28 0.08 0.53 -0.75 4.49 4.07 1spqB1 SER 194 HB2 -0.53 -0.04 0.01 -0.04 3.95 3.35 1spqB1 SER 194 HB3 -0.34 -0.02 0.06 -0.04 3.93 3.58 1spqB1 HIS 195 H -0.66 0.48 -0.05 -0.55 8.41 7.63 1spqB1 HIS 195 HA -0.38 0.13 0.55 -0.75 4.63 4.18 1spqB1 HIS 195 HB2 -1.83 0.10 0.01 -0.04 3.26 1.49 1spqB1 HIS 195 HB3 -0.82 -0.03 0.07 -0.04 3.20 2.38 1spqB1 HIS 195 HD2 -2.48 0.00 0.03 -0.04 6.97 4.48 1spqB1 HIS 195 HE1 -0.19 -0.03 -0.05 -0.04 7.75 7.44 1spqB1 VAL 196 H -0.26 0.29 -0.35 -0.55 8.24 7.36 1spqB1 VAL 196 HA -0.05 0.16 0.80 -0.75 4.13 4.29 1spqB1 VAL 196 HB -0.23 0.03 0.24 -0.04 2.12 2.13 1spqB1 VAL 196 HG13 -0.06 -0.02 -0.02 -0.04 0.97 0.83 1spqB1 VAL 196 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.75 1spqB1 SER 197 H -0.17 0.35 0.21 -0.55 8.46 8.31 1spqB1 SER 197 HA -0.10 0.23 0.45 -0.75 4.49 4.31 1spqB1 SER 197 HB2 -0.06 -0.09 0.18 -0.04 3.95 3.94 1spqB1 SER 197 HB3 -0.05 0.25 -0.07 -0.04 3.93 4.02 1spqB1 ASP 198 H -0.07 0.20 0.19 -0.55 8.40 8.17 1spqB1 ASP 198 HA -0.08 0.11 0.50 -0.75 4.63 4.41 1spqB1 ASP 198 HB2 -0.06 0.04 0.18 -0.04 2.71 2.83 1spqB1 ASP 198 HB3 -0.05 0.01 0.05 -0.04 2.70 2.67 1spqB1 ALA 199 H -0.05 0.07 -0.09 -0.55 8.40 7.78 1spqB1 ALA 199 HA -0.03 0.14 0.42 -0.75 4.34 4.11 1spqB1 ALA 199 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1spqB1 VAL 200 H -0.10 0.05 -0.26 -0.55 8.24 7.38 1spqB1 VAL 200 HA -0.10 0.08 0.37 -0.75 4.13 3.72 1spqB1 VAL 200 HB -0.27 0.01 0.08 -0.04 2.12 1.90 1spqB1 VAL 200 HG13 -0.91 0.02 -0.13 -0.04 0.97 -0.10 1spqB1 VAL 200 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.80 1spqB1 ALA 201 H -0.14 0.34 -0.29 -0.55 8.40 7.76 1spqB1 ALA 201 HA -0.14 0.03 0.43 -0.75 4.34 3.90 1spqB1 ALA 201 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 1spqB1 GLN 202 H -0.06 0.32 -0.23 -0.55 8.47 7.96 1spqB1 GLN 202 HA -0.02 0.04 0.45 -0.75 4.36 4.08 1spqB1 GLN 202 HB2 -0.03 0.05 0.15 -0.04 2.15 2.28 1spqB1 GLN 202 HB3 -0.01 0.02 0.02 -0.04 2.02 2.00 1spqB1 GLN 202 HG2 -0.02 -0.02 0.03 -0.04 2.40 2.35 1spqB1 GLN 202 HG3 -0.03 0.00 0.04 -0.04 2.39 2.35 1spqB1 GLN 202 HE21 -0.02 -0.06 -0.03 -0.04 6.97 6.82 1spqB1 GLN 202 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 1spqB1 SER 203 H -0.04 0.20 -0.32 -0.55 8.46 7.76 1spqB1 SER 203 HA 0.02 0.20 0.64 -0.75 4.49 4.60 1spqB1 SER 203 HB2 0.03 -0.03 0.06 -0.04 3.95 3.97 1spqB1 SER 203 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.85 1spqB1 THR 204 H -0.03 0.25 -0.14 -0.55 8.28 7.81 1spqB1 THR 204 HA 0.06 0.11 0.57 -0.75 4.39 4.39 1spqB1 THR 204 HB -0.09 -0.01 0.11 -0.04 4.32 4.29 1spqB1 THR 204 HG23 0.12 0.03 -0.10 -0.04 1.22 1.23 1spqB1 ARG 205 H 0.03 0.20 0.23 -0.55 8.46 8.37 1spqB1 ARG 205 HA 0.01 0.10 0.57 -0.75 4.34 4.27 1spqB1 ARG 205 HB2 -0.08 -0.02 0.17 -0.04 1.90 1.93 1spqB1 ARG 205 HB3 -0.09 -0.08 -0.11 -0.04 1.80 1.48 1spqB1 ARG 205 HG2 0.03 0.11 0.03 -0.04 1.67 1.80 1spqB1 ARG 205 HG3 0.04 -0.01 -0.04 -0.04 1.67 1.62 1spqB1 ARG 205 HD2 0.08 -0.02 0.06 -0.04 3.22 3.30 1spqB1 ARG 205 HD3 0.05 0.05 0.06 -0.04 3.22 3.34 1spqB1 ILE 206 H 0.02 0.24 0.16 -0.55 8.25 8.12 1spqB1 ILE 206 HA -0.04 0.25 0.90 -0.75 4.18 4.53 1spqB1 ILE 206 HB -0.01 0.12 0.23 -0.04 1.89 2.18 1spqB1 ILE 206 HG12 -0.03 -0.03 -0.17 -0.04 1.49 1.22 1spqB1 ILE 206 HG13 -0.01 0.18 -0.32 -0.04 1.21 1.01 1spqB1 ILE 206 HG23 -0.36 -0.04 -0.07 -0.04 0.93 0.42 1spqB1 ILE 206 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.73 1spqB1 ILE 207 H -0.01 0.64 0.21 -0.55 8.25 8.54 1spqB1 ILE 207 HA 0.10 0.14 0.73 -0.75 4.18 4.40 1spqB1 ILE 207 HB 0.03 -0.05 -0.59 -0.04 1.89 1.24 1spqB1 ILE 207 HG12 -0.06 0.15 -0.27 -0.04 1.49 1.27 1spqB1 ILE 207 HG13 0.03 -0.17 -0.30 -0.04 1.21 0.73 1spqB1 ILE 207 HG23 -0.05 0.02 -0.43 -0.04 0.93 0.43 1spqB1 ILE 207 HD13 0.07 0.00 -0.46 -0.04 0.88 0.45 1spqB1 TYR 208 H 0.26 0.66 0.35 -0.55 8.29 9.02 1spqB1 TYR 208 HA 0.30 0.14 0.89 -0.75 4.56 5.13 1spqB1 TYR 208 HB2 0.14 0.03 0.09 -0.04 3.06 3.28 1spqB1 TYR 208 HB3 0.30 0.09 0.21 -0.04 2.98 3.53 1spqB1 TYR 208 HD2 0.27 0.07 -0.02 -0.04 7.15 7.43 1spqB1 TYR 208 HE2 -0.02 0.05 -0.11 -0.04 6.85 6.72 1spqB1 GLY 209 H -0.36 0.72 0.35 -0.55 8.43 8.60 1spqB1 GLY 209 HA2 -0.18 0.28 0.85 -0.51 4.01 4.46 1spqB1 GLY 209 HA3 -0.22 -0.07 0.20 -0.51 4.01 3.41 1spqB1 GLY 210 H -1.93 0.02 0.02 -0.55 8.43 5.99 1spqB1 GLY 210 HA2 -0.43 0.15 0.69 -0.51 4.01 3.91 1spqB1 GLY 210 HA3 -0.58 -0.01 0.36 -0.51 4.01 3.27 1spqB1 SER 211 H -0.11 0.13 0.07 -0.55 8.46 7.99 1spqB1 SER 211 HA -0.08 0.01 0.40 -0.75 4.49 4.07 1spqB1 SER 211 HB2 -0.05 0.04 0.08 -0.04 3.95 3.97 1spqB1 SER 211 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 1spqB1 VAL 212 H -0.07 0.14 0.22 -0.55 8.24 7.98 1spqB1 VAL 212 HA -0.09 0.13 0.85 -0.75 4.13 4.26 1spqB1 VAL 212 HB -0.14 -0.08 0.05 -0.04 2.12 1.92 1spqB1 VAL 212 HG13 -0.65 0.00 -0.18 -0.04 0.97 0.10 1spqB1 VAL 212 HG23 -0.07 0.11 -0.28 -0.04 0.95 0.67 1spqB1 THR 213 H -0.08 0.18 0.12 -0.55 8.28 7.95 1spqB1 THR 213 HA -0.03 0.21 0.77 -0.75 4.39 4.59 1spqB1 THR 213 HB -0.01 -0.01 0.13 -0.04 4.32 4.38 1spqB1 THR 213 HG23 -0.02 0.04 -0.24 -0.04 1.22 0.97 1spqB1 GLY 214 H -0.01 0.18 0.10 -0.55 8.43 8.15 1spqB1 GLY 214 HA2 -0.03 0.16 0.37 -0.51 4.01 4.01 1spqB1 GLY 214 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 1spqB1 GLY 215 H -0.02 -0.03 -0.28 -0.55 8.43 7.56 1spqB1 GLY 215 HA2 -0.01 0.19 0.50 -0.51 4.01 4.18 1spqB1 GLY 215 HA3 -0.01 0.03 0.24 -0.51 4.01 3.76 1spqB1 ASN 216 H -0.03 0.07 -0.17 -0.55 8.53 7.86 1spqB1 ASN 216 HA -0.00 0.25 0.91 -0.75 4.76 5.16 1spqB1 ASN 216 HB2 -0.00 0.02 0.12 -0.04 2.88 2.98 1spqB1 ASN 216 HB3 -0.00 -0.01 -0.04 -0.04 2.79 2.70 1spqB1 ASN 216 HD21 0.00 0.43 0.13 -0.04 7.03 7.55 1spqB1 ASN 216 HD22 0.01 -0.01 0.01 -0.04 7.74 7.70 1spqB1 CYS 217 H -0.04 0.25 -0.18 -0.55 8.50 7.99 1spqB1 CYS 217 HA -0.12 0.03 0.18 -0.75 4.58 3.92 1spqB1 CYS 217 HB2 -0.06 0.08 0.03 -0.04 2.97 2.97 1spqB1 CYS 217 HB3 -0.23 0.01 0.02 -0.04 2.97 2.72 1spqB1 LYS 218 H 0.03 0.09 -0.25 -0.55 8.42 7.73 1spqB1 LYS 218 HA 0.07 0.28 0.31 -0.75 4.32 4.23 1spqB1 LYS 218 HB2 0.02 0.03 0.08 -0.04 1.87 1.95 1spqB1 LYS 218 HB3 0.02 -0.10 0.06 -0.04 1.79 1.72 1spqB1 LYS 218 HG2 0.01 -0.06 -0.15 -0.04 1.46 1.22 1spqB1 LYS 218 HG3 0.01 0.32 0.07 -0.04 1.46 1.81 1spqB1 LYS 218 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1spqB1 LYS 218 HD3 0.01 -0.09 -0.04 -0.04 1.68 1.52 1spqB1 LYS 218 HE2 0.01 0.15 -0.06 -0.04 2.99 3.04 1spqB1 LYS 218 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1spqB1 GLU 219 H 0.03 0.08 -0.11 -0.55 8.60 8.05 1spqB1 GLU 219 HA 0.01 0.11 0.41 -0.75 4.29 4.07 1spqB1 GLU 219 HB2 0.01 0.01 0.11 -0.04 2.09 2.17 1spqB1 GLU 219 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 1spqB1 GLU 219 HG2 -0.02 -0.03 -0.09 -0.04 2.34 2.16 1spqB1 GLU 219 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 1spqB1 LEU 220 H 0.08 0.31 -0.21 -0.55 8.37 8.00 1spqB1 LEU 220 HA 0.00 -0.04 0.53 -0.75 4.35 4.09 1spqB1 LEU 220 HB2 0.32 0.12 0.08 -0.04 1.64 2.12 1spqB1 LEU 220 HB3 0.33 -0.01 -0.00 -0.04 1.64 1.92 1spqB1 LEU 220 HG 0.01 -0.04 0.05 -0.04 1.64 1.62 1spqB1 LEU 220 HD13 0.09 0.00 -0.12 -0.04 0.93 0.86 1spqB1 LEU 220 HD23 -0.27 -0.02 -0.00 -0.04 0.89 0.55 1spqB1 ALA 221 H 0.22 0.42 -0.22 -0.55 8.40 8.27 1spqB1 ALA 221 HA 0.11 0.03 0.33 -0.75 4.34 4.06 1spqB1 ALA 221 HB3 0.13 0.02 0.01 -0.04 1.41 1.53 1spqB1 SER 222 H 0.02 0.22 -0.37 -0.55 8.46 7.79 1spqB1 SER 222 HA -0.01 0.14 0.57 -0.75 4.49 4.44 1spqB1 SER 222 HB2 -0.03 -0.08 0.12 -0.04 3.95 3.92 1spqB1 SER 222 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 1spqB1 GLN 223 H -0.03 0.33 -0.32 -0.55 8.47 7.91 1spqB1 GLN 223 HA -0.18 0.01 0.57 -0.75 4.36 4.01 1spqB1 GLN 223 HB2 -0.08 0.08 0.15 -0.04 2.15 2.26 1spqB1 GLN 223 HB3 -0.09 -0.17 0.11 -0.04 2.02 1.83 1spqB1 GLN 223 HG2 -0.07 0.22 0.16 -0.04 2.40 2.67 1spqB1 GLN 223 HG3 -0.11 -0.01 0.12 -0.04 2.39 2.35 1spqB1 GLN 223 HE21 -0.07 -0.07 -0.07 -0.04 6.97 6.72 1spqB1 GLN 223 HE22 -0.06 0.23 -0.03 -0.04 7.69 7.79 1spqB1 HIS 224 H -0.17 0.05 0.19 -0.55 8.41 7.93 1spqB1 HIS 224 HA 0.01 0.18 0.18 -0.75 4.63 4.25 1spqB1 HIS 224 HB2 0.01 -0.09 0.12 -0.04 3.26 3.26 1spqB1 HIS 224 HB3 0.01 0.05 0.05 -0.04 3.20 3.27 1spqB1 HIS 224 HD2 0.01 0.11 0.02 -0.04 6.97 7.05 1spqB1 HIS 224 HE1 0.00 -0.04 0.03 -0.04 7.75 7.70 1spqB1 ASP 225 H 0.07 -0.08 -0.23 -0.55 8.40 7.61 1spqB1 ASP 225 HA 0.10 0.32 0.88 -0.75 4.63 5.17 1spqB1 ASP 225 HB2 0.11 -0.10 -0.05 -0.04 2.71 2.63 1spqB1 ASP 225 HB3 0.13 0.05 -0.01 -0.04 2.70 2.83 1spqB1 VAL 226 H 0.04 0.28 -0.21 -0.55 8.24 7.80 1spqB1 VAL 226 HA 0.21 0.17 0.95 -0.75 4.13 4.70 1spqB1 VAL 226 HB -0.03 0.20 0.20 -0.04 2.12 2.45 1spqB1 VAL 226 HG13 -0.06 -0.06 -0.03 -0.04 0.97 0.78 1spqB1 VAL 226 HG23 -0.41 -0.06 -0.03 -0.04 0.95 0.40 1spqB1 ASP 227 H 0.10 0.57 0.27 -0.55 8.40 8.79 1spqB1 ASP 227 HA 0.14 0.26 0.69 -0.75 4.63 4.97 1spqB1 ASP 227 HB2 0.01 -0.12 -0.04 -0.04 2.71 2.52 1spqB1 ASP 227 HB3 0.04 0.07 0.07 -0.04 2.70 2.84 1spqB1 GLY 228 H -0.26 0.14 -0.06 -0.55 8.43 7.70 1spqB1 GLY 228 HA2 -1.48 0.02 0.31 -0.51 4.01 2.35 1spqB1 GLY 228 HA3 -0.75 0.37 0.83 -0.51 4.01 3.95 1spqB1 PHE 229 H -0.20 0.57 0.41 -0.55 8.34 8.57 1spqB1 PHE 229 HA 0.06 0.17 1.00 -0.75 4.62 5.09 1spqB1 PHE 229 HB2 0.01 -0.03 -0.04 -0.04 3.15 3.05 1spqB1 PHE 229 HB3 0.05 0.02 -0.07 -0.04 3.06 3.02 1spqB1 PHE 229 HD2 0.12 0.08 -0.05 -0.04 7.28 7.38 1spqB1 PHE 229 HE2 0.19 0.01 -0.07 -0.04 7.38 7.47 1spqB1 PHE 229 HZ 0.14 0.16 0.01 -0.04 7.32 7.59 1spqB1 LEU 230 H 0.13 0.49 0.01 -0.55 8.37 8.47 1spqB1 LEU 230 HA 0.10 0.19 0.61 -0.75 4.35 4.50 1spqB1 LEU 230 HB2 0.05 0.03 -0.09 -0.04 1.64 1.59 1spqB1 LEU 230 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 1spqB1 LEU 230 HG 0.04 -0.00 -0.25 -0.04 1.64 1.39 1spqB1 LEU 230 HD13 0.04 0.01 -0.17 -0.04 0.93 0.77 1spqB1 LEU 230 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 1spqB1 VAL 231 H 0.13 0.71 0.20 -0.55 8.24 8.73 1spqB1 VAL 231 HA 0.03 0.12 0.66 -0.75 4.13 4.18 1spqB1 VAL 231 HB 0.20 0.01 0.10 -0.04 2.12 2.40 1spqB1 VAL 231 HG13 0.10 -0.02 -0.17 -0.04 0.97 0.83 1spqB1 VAL 231 HG23 0.20 0.05 -0.14 -0.04 0.95 1.02 1spqB1 GLY 232 H 0.00 0.08 0.16 -0.55 8.43 8.13 1spqB1 GLY 232 HA2 0.04 0.30 0.70 -0.51 4.01 4.53 1spqB1 GLY 232 HA3 0.02 -0.02 0.42 -0.51 4.01 3.91 1spqB1 GLY 233 H 0.00 0.13 0.15 -0.55 8.43 8.17 1spqB1 GLY 233 HA2 -0.00 0.14 0.31 -0.51 4.01 3.95 1spqB1 GLY 233 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 1spqB1 ALA 234 H 0.01 0.08 -0.22 -0.55 8.40 7.72 1spqB1 ALA 234 HA 0.01 0.06 0.46 -0.75 4.34 4.12 1spqB1 ALA 234 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1spqB1 SER 235 H -0.01 0.42 -0.47 -0.55 8.46 7.84 1spqB1 SER 235 HA -0.40 0.05 0.47 -0.75 4.49 3.85 1spqB1 SER 235 HB2 -0.49 -0.03 -0.02 -0.04 3.95 3.38 1spqB1 SER 235 HB3 -0.17 -0.05 -0.05 -0.04 3.93 3.62 1spqB1 LEU 236 H -0.08 0.29 -0.47 -0.55 8.37 7.57 1spqB1 LEU 236 HA -0.35 0.17 0.68 -0.75 4.35 4.09 1spqB1 LEU 236 HB2 -0.10 0.08 0.03 -0.04 1.64 1.61 1spqB1 LEU 236 HB3 -0.19 -0.07 0.09 -0.04 1.64 1.43 1spqB1 LEU 236 HG -0.09 0.01 -0.11 -0.04 1.64 1.42 1spqB1 LEU 236 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.83 1spqB1 LEU 236 HD23 -0.38 0.02 -0.07 -0.04 0.89 0.42 1spqB1 LYS 237 H -0.04 0.35 -0.26 -0.55 8.42 7.91 1spqB1 LYS 237 HA -0.04 0.24 0.82 -0.75 4.32 4.58 1spqB1 LYS 237 HB2 0.01 -0.13 0.06 -0.04 1.87 1.78 1spqB1 LYS 237 HB3 -0.01 0.01 0.13 -0.04 1.79 1.89 1spqB1 LYS 237 HG2 -0.04 0.07 -0.25 -0.04 1.46 1.21 1spqB1 LYS 237 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 1spqB1 LYS 237 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1spqB1 LYS 237 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 1spqB1 LYS 237 HE2 -0.01 0.03 -0.10 -0.04 2.99 2.87 1spqB1 LYS 237 HE3 -0.00 -0.07 -0.08 -0.04 2.99 2.79 1spqB1 PRO 238 HA 0.04 0.16 0.54 -0.51 4.44 4.68 1spqB1 PRO 238 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 1spqB1 PRO 238 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 1spqB1 PRO 238 HG2 0.00 0.05 0.08 -0.04 2.03 2.11 1spqB1 PRO 238 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 1spqB1 PRO 238 HD2 -0.00 0.05 0.21 -0.04 3.68 3.90 1spqB1 PRO 238 HD3 -0.02 0.20 0.21 -0.04 3.65 4.00 1spqB1 GLU 239 H 0.04 0.10 -0.27 -0.55 8.60 7.92 1spqB1 GLU 239 HA 0.03 0.09 0.42 -0.75 4.29 4.07 1spqB1 GLU 239 HB2 0.02 -0.04 0.12 -0.04 2.09 2.14 1spqB1 GLU 239 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 1spqB1 GLU 239 HG2 0.04 0.09 -0.02 -0.04 2.34 2.40 1spqB1 GLU 239 HG3 0.04 -0.00 -0.22 -0.04 2.34 2.12 1spqB1 PHE 240 H 0.19 0.44 -0.40 -0.55 8.34 8.02 1spqB1 PHE 240 HA 0.01 -0.04 0.34 -0.75 4.62 4.18 1spqB1 PHE 240 HB2 0.03 0.17 0.08 -0.04 3.15 3.39 1spqB1 PHE 240 HB3 0.02 0.07 -0.03 -0.04 3.06 3.09 1spqB1 PHE 240 HD2 0.05 -0.03 -0.14 -0.04 7.28 7.11 1spqB1 PHE 240 HE2 0.04 0.04 -0.19 -0.04 7.38 7.23 1spqB1 PHE 240 HZ -0.02 0.06 -0.30 -0.04 7.32 7.01 1spqB1 VAL 241 H 0.08 0.39 -0.25 -0.55 8.24 7.91 1spqB1 VAL 241 HA -0.11 0.09 0.35 -0.75 4.13 3.70 1spqB1 VAL 241 HB 0.00 0.02 0.09 -0.04 2.12 2.20 1spqB1 VAL 241 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.77 1spqB1 VAL 241 HG23 0.03 0.02 0.00 -0.04 0.95 0.96 1spqB1 ASP 242 H -0.02 0.13 -0.21 -0.55 8.40 7.76 1spqB1 ASP 242 HA -0.04 0.09 0.38 -0.75 4.63 4.31 1spqB1 ASP 242 HB2 -0.01 0.07 0.12 -0.04 2.71 2.85 1spqB1 ASP 242 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.66 1spqB1 ILE 243 H -0.07 0.29 -0.40 -0.55 8.25 7.53 1spqB1 ILE 243 HA -0.00 0.02 0.35 -0.75 4.18 3.79 1spqB1 ILE 243 HB -0.10 0.15 0.01 -0.04 1.89 1.91 1spqB1 ILE 243 HG12 -0.11 -0.01 -0.32 -0.04 1.49 1.02 1spqB1 ILE 243 HG13 -0.03 0.03 -0.20 -0.04 1.21 0.97 1spqB1 ILE 243 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 1spqB1 ILE 243 HD13 0.04 -0.06 -0.33 -0.04 0.88 0.49 1spqB1 ILE 244 H -0.25 0.46 -0.15 -0.55 8.25 7.75 1spqB1 ILE 244 HA -0.06 0.03 0.40 -0.75 4.18 3.79 1spqB1 ILE 244 HB -0.20 0.17 0.13 -0.04 1.89 1.94 1spqB1 ILE 244 HG12 -0.36 -0.00 -0.03 -0.04 1.49 1.05 1spqB1 ILE 244 HG13 -0.79 0.01 -0.02 -0.04 1.21 0.38 1spqB1 ILE 244 HG23 -0.09 -0.03 -0.11 -0.04 0.93 0.66 1spqB1 ILE 244 HD13 -0.39 -0.02 -0.11 -0.04 0.88 0.32 1spqB1 ASN 245 H -0.10 0.30 -0.49 -0.55 8.53 7.69 1spqB1 ASN 245 HA -0.40 0.07 0.59 -0.75 4.76 4.26 1spqB1 ASN 245 HB2 -0.11 0.08 0.11 -0.04 2.88 2.92 1spqB1 ASN 245 HB3 -0.21 -0.09 0.18 -0.04 2.79 2.62 1spqB1 ASN 245 HD21 -0.04 0.34 0.15 -0.04 7.03 7.44 1spqB1 ASN 245 HD22 -0.05 -0.09 -0.02 -0.04 7.74 7.54 1spqB1 ALA 246 H 0.01 0.40 -0.55 -0.55 8.40 7.71 1spqB1 ALA 246 HA -0.01 0.03 0.07 -0.75 4.34 3.68 1spqB1 ALA 246 HB3 0.23 0.01 -0.05 -0.04 1.41 1.56 1spqB1 LYS 247 H -0.29 0.07 -0.40 -0.55 8.42 7.25 1spqB1 LYS 247 HA -0.09 0.16 0.48 -0.75 4.32 4.12 1spqB1 LYS 247 HB2 -0.21 -0.04 -0.04 -0.04 1.87 1.54 1spqB1 LYS 247 HB3 -0.08 -0.01 0.03 -0.04 1.79 1.70 1spqB1 LYS 247 HG2 -0.33 0.08 -0.05 -0.04 1.46 1.11 1spqB1 LYS 247 HG3 -0.90 -0.07 -0.10 -0.04 1.46 0.34 1spqB1 LYS 247 HD2 -1.38 0.03 -0.02 -0.04 1.69 0.29 1spqB1 LYS 247 HD3 -0.56 -0.04 -0.03 -0.04 1.68 1.01 1spqB1 LYS 247 HE2 -0.14 -0.07 -0.00 -0.04 2.99 2.74 1spqB1 LYS 247 HE3 -0.17 0.09 0.01 -0.04 2.99 2.87 1spqB1 HIS 248 H -0.04 0.35 -0.29 -0.55 8.41 7.89 1spqB1 HIS 248 HA -0.05 0.19 0.35 -0.75 4.63 4.37 1spqB1 HIS 248 HB2 -0.03 0.11 0.07 -0.04 3.26 3.38 1spqB1 HIS 248 HB3 -0.03 -0.02 0.03 -0.04 3.20 3.14 1spqB1 HIS 248 HD2 -0.02 0.00 -0.02 -0.04 6.97 6.89 1spqB1 HIS 248 HE1 -0.08 0.06 -0.12 -0.04 7.75 7.57