============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 14 1.040 9.095 -0.724 -11.361 -99.200 -91.000 TRP6 14 1.020 9.340 -1.706 -9.216 -99.200 -91.000 HIS 20 0.900 6.383 -10.932 -15.853 -99.200 -91.000 TYR 24 0.840 7.843 -9.917 -10.380 -99.200 -91.000 PHE 33 1.000 -1.396 -9.318 4.026 -99.200 -91.000 PHE 36 1.000 8.287 -10.090 8.519 -99.200 -91.000 TYR 42 0.840 -1.833 -1.708 10.524 -99.200 -91.000 PHE 43 1.000 -4.219 -4.769 4.030 -99.200 -91.000 HIS 45 0.900 -10.405 -3.837 4.952 -99.200 -91.000 PHE 46 1.000 -7.734 -6.376 1.265 -99.200 -91.000 HIS 50 0.900 -1.290 -19.589 -1.134 -99.200 -91.000 HIS 58 0.900 -3.701 -3.541 -0.789 -99.200 -91.000 HIS 72 0.900 5.804 10.984 -10.836 -99.200 -91.000 HIS 87 0.900 -0.569 3.772 3.019 -99.200 -91.000 TYR 89 0.840 -5.767 12.918 10.018 -99.200 -91.000 PHE 98 1.000 4.355 2.047 5.727 -99.200 -91.000 PHE 100 1.000 7.551 -6.614 10.369 -99.200 -91.000 HIS 103 0.900 13.374 -9.379 4.461 -99.200 -91.000 HIS 112 0.900 8.501 -14.238 -9.190 -99.200 -91.000 HIS 113 0.900 12.644 -10.148 -13.090 -99.200 -91.000 PHE 117 1.000 18.050 -8.973 -4.381 -99.200 -91.000 HIS 122 0.900 19.781 -6.536 -1.081 -99.200 -91.000 PHE 128 1.000 11.381 3.099 -5.527 -99.200 -91.000 PHE 129 1.000 11.191 -1.858 -2.936 -99.200 -91.000 TYR 140 0.840 2.289 8.143 11.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gqpA1 VAL 1 HA -0.00 -0.08 0.23 -0.75 4.13 3.52 3gqpA1 VAL 1 HB -0.01 -0.03 0.05 -0.04 2.12 2.09 3gqpA1 VAL 1 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.70 3gqpA1 VAL 1 HG23 -0.01 0.00 0.02 -0.04 0.95 0.93 3gqpA1 LEU 2 H 0.01 0.13 0.08 -0.55 8.37 8.05 3gqpA1 LEU 2 HA 0.00 -0.05 0.28 -0.75 4.35 3.84 3gqpA1 LEU 2 HB2 0.01 0.08 0.14 -0.04 1.64 1.83 3gqpA1 LEU 2 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.53 3gqpA1 LEU 2 HG 0.03 -0.00 0.01 -0.04 1.64 1.64 3gqpA1 LEU 2 HD13 0.07 0.01 0.06 -0.04 0.93 1.03 3gqpA1 LEU 2 HD23 0.09 -0.02 -0.12 -0.04 0.89 0.81 3gqpA1 SER 3 H -0.01 0.05 0.20 -0.55 8.46 8.15 3gqpA1 SER 3 HA -0.01 0.23 0.51 -0.75 4.49 4.47 3gqpA1 SER 3 HB2 -0.01 -0.03 0.23 -0.04 3.95 4.10 3gqpA1 SER 3 HB3 -0.01 0.19 0.18 -0.04 3.93 4.24 3gqpA1 ALA 4 H -0.01 0.19 0.20 -0.55 8.40 8.23 3gqpA1 ALA 4 HA -0.02 0.16 0.59 -0.75 4.34 4.32 3gqpA1 ALA 4 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3gqpA1 ALA 5 H -0.02 0.11 0.01 -0.55 8.40 7.96 3gqpA1 ALA 5 HA -0.02 0.13 0.49 -0.75 4.34 4.19 3gqpA1 ALA 5 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 3gqpA1 ASP 6 H -0.02 0.04 -0.35 -0.55 8.40 7.52 3gqpA1 ASP 6 HA -0.03 0.07 0.40 -0.75 4.63 4.32 3gqpA1 ASP 6 HB2 -0.02 0.11 0.06 -0.04 2.71 2.82 3gqpA1 ASP 6 HB3 -0.02 0.10 -0.03 -0.04 2.70 2.71 3gqpA1 LYS 7 H -0.04 0.38 -0.22 -0.55 8.42 7.99 3gqpA1 LYS 7 HA -0.10 0.07 0.49 -0.75 4.32 4.03 3gqpA1 LYS 7 HB2 -0.04 0.08 0.16 -0.04 1.87 2.03 3gqpA1 LYS 7 HB3 -0.06 -0.00 -0.00 -0.04 1.79 1.69 3gqpA1 LYS 7 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.34 3gqpA1 LYS 7 HG3 -0.04 -0.05 -0.03 -0.04 1.46 1.30 3gqpA1 LYS 7 HD2 -0.02 0.20 -0.14 -0.04 1.69 1.69 3gqpA1 LYS 7 HD3 -0.03 -0.07 -0.03 -0.04 1.68 1.51 3gqpA1 LYS 7 HE2 -0.02 -0.11 -0.24 -0.04 2.99 2.58 3gqpA1 LYS 7 HE3 -0.01 0.13 -0.09 -0.04 2.99 2.98 3gqpA1 SER 8 H -0.04 0.40 -0.15 -0.55 8.46 8.12 3gqpA1 SER 8 HA -0.03 0.06 0.53 -0.75 4.49 4.29 3gqpA1 SER 8 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.90 3gqpA1 SER 8 HB3 -0.02 0.01 0.09 -0.04 3.93 3.96 3gqpA1 ASN 9 H -0.04 0.38 -0.26 -0.55 8.53 8.07 3gqpA1 ASN 9 HA -0.01 0.05 0.54 -0.75 4.76 4.58 3gqpA1 ASN 9 HB2 -0.03 0.08 0.19 -0.04 2.88 3.08 3gqpA1 ASN 9 HB3 -0.02 -0.05 -0.01 -0.04 2.79 2.67 3gqpA1 ASN 9 HD21 -0.02 -0.10 -0.14 -0.04 7.03 6.73 3gqpA1 ASN 9 HD22 -0.03 0.06 -0.08 -0.04 7.74 7.65 3gqpA1 VAL 10 H -0.08 0.46 -0.18 -0.55 8.24 7.89 3gqpA1 VAL 10 HA -0.04 0.03 0.40 -0.75 4.13 3.77 3gqpA1 VAL 10 HB -0.25 0.09 0.21 -0.04 2.12 2.13 3gqpA1 VAL 10 HG13 -0.77 -0.00 -0.11 -0.04 0.97 0.05 3gqpA1 VAL 10 HG23 -0.19 0.01 -0.07 -0.04 0.95 0.65 3gqpA1 LYS 11 H -0.09 0.62 0.07 -0.55 8.42 8.46 3gqpA1 LYS 11 HA 0.00 0.02 0.39 -0.75 4.32 3.98 3gqpA1 LYS 11 HB2 -0.04 0.08 0.17 -0.04 1.87 2.03 3gqpA1 LYS 11 HB3 -0.02 -0.03 -0.00 -0.04 1.79 1.70 3gqpA1 LYS 11 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.35 3gqpA1 LYS 11 HG3 -0.15 -0.02 0.12 -0.04 1.46 1.37 3gqpA1 LYS 11 HD2 -0.07 0.03 -0.05 -0.04 1.69 1.55 3gqpA1 LYS 11 HD3 -0.05 -0.06 -0.01 -0.04 1.68 1.52 3gqpA1 LYS 11 HE2 -0.09 0.01 0.06 -0.04 2.99 2.93 3gqpA1 LYS 11 HE3 -0.12 0.10 0.09 -0.04 2.99 3.03 3gqpA1 ALA 12 H -0.00 0.40 -0.27 -0.55 8.40 7.98 3gqpA1 ALA 12 HA 0.02 0.02 0.51 -0.75 4.34 4.13 3gqpA1 ALA 12 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 3gqpA1 CYS 13 H 0.05 0.45 -0.24 -0.55 8.50 8.20 3gqpA1 CYS 13 HA 0.00 0.02 0.67 -0.75 4.58 4.52 3gqpA1 CYS 13 HB2 0.06 0.08 0.16 -0.04 2.97 3.23 3gqpA1 CYS 13 HB3 0.15 0.06 0.16 -0.04 2.97 3.30 3gqpA1 TRP 14 H 0.28 0.90 0.08 -0.55 7.97 8.68 3gqpA1 TRP 14 HA 0.02 -0.02 0.43 -0.75 4.62 4.30 3gqpA1 TRP 14 HB2 -0.08 0.13 0.09 -0.04 3.23 3.33 3gqpA1 TRP 14 HB3 -0.04 0.04 0.00 -0.04 3.23 3.20 3gqpA1 TRP 14 HD1 0.02 0.02 -0.01 -0.04 7.22 7.20 3gqpA1 TRP 14 HE1 0.08 -0.04 -0.01 -0.04 10.20 10.19 3gqpA1 TRP 14 HE3 0.05 0.03 -0.07 -0.04 7.59 7.56 3gqpA1 TRP 14 HZ2 0.18 -0.01 -0.07 -0.04 7.44 7.50 3gqpA1 TRP 14 HZ3 0.39 0.00 -0.08 -0.04 7.13 7.40 3gqpA1 TRP 14 HH2 0.35 -0.00 -0.08 -0.04 7.19 7.42 3gqpA1 GLY 15 H 0.10 0.45 -0.34 -0.55 8.43 8.10 3gqpA1 GLY 15 HA2 0.04 0.00 0.49 -0.51 4.01 4.03 3gqpA1 GLY 15 HA3 0.03 0.06 0.29 -0.51 4.01 3.88 3gqpA1 LYS 16 H -0.04 0.34 -0.16 -0.55 8.42 8.00 3gqpA1 LYS 16 HA -0.05 0.02 0.40 -0.75 4.32 3.93 3gqpA1 LYS 16 HB2 -0.20 0.06 0.17 -0.04 1.87 1.86 3gqpA1 LYS 16 HB3 -0.15 -0.06 0.04 -0.04 1.79 1.58 3gqpA1 LYS 16 HG2 -0.03 0.37 0.21 -0.04 1.46 1.97 3gqpA1 LYS 16 HG3 -0.04 -0.07 0.06 -0.04 1.46 1.37 3gqpA1 LYS 16 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.61 3gqpA1 LYS 16 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 3gqpA1 LYS 16 HE2 -0.00 0.09 0.04 -0.04 2.99 3.08 3gqpA1 LYS 16 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 3gqpA1 ILE 17 H -0.25 0.48 -0.07 -0.55 8.25 7.86 3gqpA1 ILE 17 HA -0.03 0.01 0.45 -0.75 4.18 3.86 3gqpA1 ILE 17 HB -0.47 0.14 0.12 -0.04 1.89 1.63 3gqpA1 ILE 17 HG12 0.10 -0.06 -0.03 -0.04 1.49 1.46 3gqpA1 ILE 17 HG13 -0.40 0.02 0.04 -0.04 1.21 0.83 3gqpA1 ILE 17 HG23 -0.33 -0.02 -0.23 -0.04 0.93 0.31 3gqpA1 ILE 17 HD13 -0.27 -0.01 -0.15 -0.04 0.88 0.41 3gqpA1 GLY 18 H -0.17 0.55 -0.22 -0.55 8.43 8.04 3gqpA1 GLY 18 HA2 -0.05 0.09 0.35 -0.51 4.01 3.89 3gqpA1 GLY 18 HA3 -0.02 0.03 0.22 -0.51 4.01 3.74 3gqpA1 SER 19 H -0.07 0.21 0.20 -0.55 8.46 8.26 3gqpA1 SER 19 HA -0.10 0.08 0.45 -0.75 4.49 4.17 3gqpA1 SER 19 HB2 -0.13 -0.01 0.16 -0.04 3.95 3.92 3gqpA1 SER 19 HB3 -0.10 0.01 0.14 -0.04 3.93 3.95 3gqpA1 HIS 20 H -0.09 0.54 -0.27 -0.55 8.41 8.04 3gqpA1 HIS 20 HA -0.32 0.06 0.57 -0.75 4.63 4.19 3gqpA1 HIS 20 HB2 -0.34 0.33 0.09 -0.04 3.26 3.30 3gqpA1 HIS 20 HB3 -1.08 -0.10 0.04 -0.04 3.20 2.02 3gqpA1 HIS 20 HD2 -0.01 0.18 0.07 -0.04 6.97 7.17 3gqpA1 HIS 20 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.67 3gqpA1 ALA 21 H -0.26 0.40 -0.32 -0.55 8.40 7.68 3gqpA1 ALA 21 HA -0.23 0.03 0.28 -0.75 4.34 3.67 3gqpA1 ALA 21 HB3 -0.10 0.04 0.02 -0.04 1.41 1.33 3gqpA1 GLY 22 H -0.11 0.24 -0.29 -0.55 8.43 7.73 3gqpA1 GLY 22 HA2 0.00 0.05 0.33 -0.51 4.01 3.87 3gqpA1 GLY 22 HA3 -0.04 0.10 0.29 -0.51 4.01 3.84 3gqpA1 GLU 23 H -0.19 0.38 -0.14 -0.55 8.60 8.10 3gqpA1 GLU 23 HA -0.04 0.04 0.58 -0.75 4.29 4.12 3gqpA1 GLU 23 HB2 -0.24 0.14 0.06 -0.04 2.09 2.01 3gqpA1 GLU 23 HB3 -0.04 -0.02 0.05 -0.04 1.99 1.94 3gqpA1 GLU 23 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.27 3gqpA1 GLU 23 HG3 -0.10 -0.09 0.02 -0.04 2.34 2.13 3gqpA1 TYR 24 H -0.23 0.42 -0.16 -0.55 8.29 7.76 3gqpA1 TYR 24 HA -0.18 0.05 0.60 -0.75 4.56 4.27 3gqpA1 TYR 24 HB2 -0.11 0.14 0.07 -0.04 3.06 3.12 3gqpA1 TYR 24 HB3 -0.11 -0.04 -0.03 -0.04 2.98 2.77 3gqpA1 TYR 24 HD2 -0.38 -0.03 -0.16 -0.04 7.15 6.53 3gqpA1 TYR 24 HE2 -0.33 0.01 -0.08 -0.04 6.85 6.41 3gqpA1 GLY 25 H 0.05 0.61 -0.06 -0.55 8.43 8.49 3gqpA1 GLY 25 HA2 0.04 0.02 0.51 -0.51 4.01 4.07 3gqpA1 GLY 25 HA3 0.04 0.26 0.30 -0.51 4.01 4.11 3gqpA1 ALA 26 H 0.02 0.44 -0.23 -0.55 8.40 8.08 3gqpA1 ALA 26 HA 0.04 0.05 0.38 -0.75 4.34 4.04 3gqpA1 ALA 26 HB3 0.03 0.06 0.12 -0.04 1.41 1.58 3gqpA1 GLU 27 H 0.04 0.49 -0.18 -0.55 8.60 8.40 3gqpA1 GLU 27 HA 0.05 -0.02 0.40 -0.75 4.29 3.96 3gqpA1 GLU 27 HB2 0.08 0.01 0.11 -0.04 2.09 2.25 3gqpA1 GLU 27 HB3 0.05 0.08 0.15 -0.04 1.99 2.23 3gqpA1 GLU 27 HG2 0.03 0.02 -0.21 -0.04 2.34 2.13 3gqpA1 GLU 27 HG3 0.06 -0.06 0.03 -0.04 2.34 2.33 3gqpA1 ALA 28 H 0.00 0.56 -0.21 -0.55 8.40 8.20 3gqpA1 ALA 28 HA -0.04 0.06 0.44 -0.75 4.34 4.04 3gqpA1 ALA 28 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 3gqpA1 LEU 29 H -0.07 0.71 -0.10 -0.55 8.37 8.38 3gqpA1 LEU 29 HA -0.36 0.01 0.58 -0.75 4.35 3.83 3gqpA1 LEU 29 HB2 -0.05 0.19 0.19 -0.04 1.64 1.93 3gqpA1 LEU 29 HB3 -0.20 -0.05 -0.06 -0.04 1.64 1.29 3gqpA1 LEU 29 HG -0.08 0.01 -0.00 -0.04 1.64 1.53 3gqpA1 LEU 29 HD13 0.21 -0.02 -0.10 -0.04 0.93 0.98 3gqpA1 LEU 29 HD23 -0.36 -0.01 -0.03 -0.04 0.89 0.45 3gqpA1 GLU 30 H -0.03 0.69 0.03 -0.55 8.60 8.75 3gqpA1 GLU 30 HA 0.13 0.00 0.45 -0.75 4.29 4.11 3gqpA1 GLU 30 HB2 0.04 0.12 0.20 -0.04 2.09 2.41 3gqpA1 GLU 30 HB3 0.06 -0.02 -0.08 -0.04 1.99 1.90 3gqpA1 GLU 30 HG2 0.18 -0.05 0.04 -0.04 2.34 2.47 3gqpA1 GLU 30 HG3 0.11 0.07 0.01 -0.04 2.34 2.49 3gqpA1 ARG 31 H -0.03 0.72 -0.19 -0.55 8.46 8.40 3gqpA1 ARG 31 HA -0.02 -0.01 0.47 -0.75 4.34 4.03 3gqpA1 ARG 31 HB2 -0.02 0.12 0.17 -0.04 1.90 2.13 3gqpA1 ARG 31 HB3 -0.00 -0.07 0.05 -0.04 1.80 1.73 3gqpA1 ARG 31 HG2 -0.03 -0.06 0.03 -0.04 1.67 1.57 3gqpA1 ARG 31 HG3 -0.01 0.11 0.05 -0.04 1.67 1.78 3gqpA1 ARG 31 HD2 -0.04 0.06 -0.04 -0.04 3.22 3.15 3gqpA1 ARG 31 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 3gqpA1 THR 32 H -0.12 0.43 -0.32 -0.55 8.28 7.72 3gqpA1 THR 32 HA 0.22 0.01 0.45 -0.75 4.39 4.32 3gqpA1 THR 32 HB -0.04 0.03 0.04 -0.04 4.32 4.32 3gqpA1 THR 32 HG23 -0.52 -0.01 0.15 -0.04 1.22 0.80 3gqpA1 PHE 33 H -0.28 0.63 -0.06 -0.55 8.34 8.07 3gqpA1 PHE 33 HA 0.07 -0.01 0.22 -0.75 4.62 4.14 3gqpA1 PHE 33 HB2 0.01 0.07 0.09 -0.04 3.15 3.29 3gqpA1 PHE 33 HB3 0.02 -0.03 -0.01 -0.04 3.06 3.00 3gqpA1 PHE 33 HD2 0.02 -0.04 -0.17 -0.04 7.28 7.05 3gqpA1 PHE 33 HE2 -0.06 -0.02 -0.17 -0.04 7.38 7.08 3gqpA1 PHE 33 HZ -1.27 -0.02 -0.10 -0.04 7.32 5.90 3gqpA1 CYS 34 H 0.09 0.49 -0.32 -0.55 8.50 8.21 3gqpA1 CYS 34 HA 0.02 0.01 0.43 -0.75 4.58 4.29 3gqpA1 CYS 34 HB2 0.00 0.04 0.10 -0.04 2.97 3.06 3gqpA1 CYS 34 HB3 -0.03 0.01 0.16 -0.04 2.97 3.07 3gqpA1 SER 35 H -0.05 0.73 0.01 -0.55 8.46 8.60 3gqpA1 SER 35 HA -0.31 0.01 0.31 -0.75 4.49 3.76 3gqpA1 SER 35 HB2 -0.21 0.17 0.16 -0.04 3.95 4.02 3gqpA1 SER 35 HB3 -1.02 -0.08 0.04 -0.04 3.93 2.83 3gqpA1 PHE 36 H 0.04 0.57 -0.26 -0.55 8.34 8.14 3gqpA1 PHE 36 HA -0.20 0.17 0.90 -0.75 4.62 4.74 3gqpA1 PHE 36 HB2 -0.25 0.02 0.21 -0.04 3.15 3.09 3gqpA1 PHE 36 HB3 -0.76 -0.12 0.12 -0.04 3.06 2.26 3gqpA1 PHE 36 HD2 -0.59 0.02 0.01 -0.04 7.28 6.68 3gqpA1 PHE 36 HE2 -0.07 -0.01 -0.03 -0.04 7.38 7.23 3gqpA1 PHE 36 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.22 3gqpA1 PRO 37 HA 0.11 0.22 0.36 -0.51 4.44 4.62 3gqpA1 PRO 37 HB2 0.04 -0.05 -0.04 -0.04 2.28 2.20 3gqpA1 PRO 37 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 3gqpA1 PRO 37 HG2 -0.01 -0.03 0.05 -0.04 2.03 1.99 3gqpA1 PRO 37 HG3 -0.01 0.17 0.09 -0.04 2.03 2.23 3gqpA1 PRO 37 HD2 -0.04 0.03 0.09 -0.04 3.68 3.72 3gqpA1 PRO 37 HD3 -0.09 0.33 -0.43 -0.04 3.65 3.41 3gqpA1 THR 38 H 0.15 0.11 -0.48 -0.55 8.28 7.51 3gqpA1 THR 38 HA 0.11 0.11 0.49 -0.75 4.39 4.35 3gqpA1 THR 38 HB 0.17 0.00 0.06 -0.04 4.32 4.50 3gqpA1 THR 38 HG23 0.10 0.01 -0.00 -0.04 1.22 1.29 3gqpA1 THR 39 H 0.29 0.52 -0.04 -0.55 8.28 8.50 3gqpA1 THR 39 HA 0.42 0.02 0.51 -0.75 4.39 4.58 3gqpA1 THR 39 HB 0.41 -0.05 -0.04 -0.04 4.32 4.59 3gqpA1 THR 39 HG23 0.32 -0.02 0.06 -0.04 1.22 1.54 3gqpA1 LYS 40 H 0.22 0.38 -0.40 -0.55 8.42 8.07 3gqpA1 LYS 40 HA -0.03 0.01 0.39 -0.75 4.32 3.94 3gqpA1 LYS 40 HB2 0.01 0.16 0.03 -0.04 1.87 2.02 3gqpA1 LYS 40 HB3 -0.12 -0.04 0.05 -0.04 1.79 1.64 3gqpA1 LYS 40 HG2 -0.36 -0.08 0.01 -0.04 1.46 0.98 3gqpA1 LYS 40 HG3 0.14 0.07 0.07 -0.04 1.46 1.69 3gqpA1 LYS 40 HD2 -0.12 -0.07 -0.00 -0.04 1.69 1.46 3gqpA1 LYS 40 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 3gqpA1 LYS 40 HE2 0.04 0.06 0.13 -0.04 2.99 3.18 3gqpA1 LYS 40 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 3gqpA1 THR 41 H 0.11 0.38 -0.54 -0.55 8.28 7.69 3gqpA1 THR 41 HA -0.05 0.04 0.41 -0.75 4.39 4.03 3gqpA1 THR 41 HB -0.18 -0.04 0.09 -0.04 4.32 4.16 3gqpA1 THR 41 HG23 -0.00 0.01 0.09 -0.04 1.22 1.28 3gqpA1 TYR 42 H 0.23 0.43 -0.32 -0.55 8.29 8.08 3gqpA1 TYR 42 HA -0.14 0.13 0.47 -0.75 4.56 4.27 3gqpA1 TYR 42 HB2 -0.07 0.12 0.09 -0.04 3.06 3.16 3gqpA1 TYR 42 HB3 -0.42 -0.04 0.06 -0.04 2.98 2.54 3gqpA1 TYR 42 HD2 -0.03 0.07 0.02 -0.04 7.15 7.18 3gqpA1 TYR 42 HE2 0.02 0.20 0.01 -0.04 6.85 7.04 3gqpA1 PHE 43 H 0.11 0.34 -0.53 -0.55 8.34 7.71 3gqpA1 PHE 43 HA -0.20 0.16 0.86 -0.75 4.62 4.68 3gqpA1 PHE 43 HB2 -0.40 0.05 0.08 -0.04 3.15 2.84 3gqpA1 PHE 43 HB3 -0.63 -0.12 0.10 -0.04 3.06 2.38 3gqpA1 PHE 43 HD2 -1.12 0.03 -0.10 -0.04 7.28 6.04 3gqpA1 PHE 43 HE2 -0.56 -0.01 -0.09 -0.04 7.38 6.67 3gqpA1 PHE 43 HZ -0.05 -0.02 -0.09 -0.04 7.32 7.11 3gqpA1 PRO 44 HA 0.03 0.11 0.54 -0.51 4.44 4.61 3gqpA1 PRO 44 HB2 0.05 -0.02 0.00 -0.04 2.28 2.27 3gqpA1 PRO 44 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 3gqpA1 PRO 44 HG2 0.13 -0.04 -0.00 -0.04 2.03 2.07 3gqpA1 PRO 44 HG3 -0.01 0.08 0.03 -0.04 2.03 2.08 3gqpA1 PRO 44 HD2 0.06 0.25 -0.44 -0.04 3.68 3.52 3gqpA1 PRO 44 HD3 -0.02 0.45 -0.21 -0.04 3.65 3.83 3gqpA1 HIS 45 H 0.28 0.12 -0.40 -0.55 8.41 7.87 3gqpA1 HIS 45 HA 0.08 0.14 0.55 -0.75 4.63 4.65 3gqpA1 HIS 45 HB2 0.11 -0.03 0.11 -0.04 3.26 3.41 3gqpA1 HIS 45 HB3 0.05 0.02 -0.02 -0.04 3.20 3.21 3gqpA1 HIS 45 HD2 0.22 -0.04 -0.06 -0.04 6.97 7.04 3gqpA1 HIS 45 HE1 -0.37 0.19 0.07 -0.04 7.75 7.58 3gqpA1 PHE 46 H 0.07 0.42 -0.44 -0.55 8.34 7.84 3gqpA1 PHE 46 HA -0.14 0.09 0.84 -0.75 4.62 4.66 3gqpA1 PHE 46 HB2 -0.15 0.21 0.03 -0.04 3.15 3.19 3gqpA1 PHE 46 HB3 -0.18 -0.02 -0.33 -0.04 3.06 2.49 3gqpA1 PHE 46 HD2 -0.41 0.01 -0.31 -0.04 7.28 6.53 3gqpA1 PHE 46 HE2 -0.08 -0.01 -0.10 -0.04 7.38 7.15 3gqpA1 PHE 46 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.20 3gqpA1 ASP 47 H -0.10 0.12 0.06 -0.55 8.40 7.94 3gqpA1 ASP 47 HA -0.01 0.11 0.68 -0.75 4.63 4.65 3gqpA1 ASP 47 HB2 -0.04 0.10 0.12 -0.04 2.71 2.85 3gqpA1 ASP 47 HB3 -0.09 -0.04 0.20 -0.04 2.70 2.73 3gqpA1 LEU 48 H -0.02 0.24 0.06 -0.55 8.37 8.10 3gqpA1 LEU 48 HA -0.03 0.11 0.62 -0.75 4.35 4.30 3gqpA1 LEU 48 HB2 -0.09 0.03 0.04 -0.04 1.64 1.57 3gqpA1 LEU 48 HB3 -0.19 -0.01 0.09 -0.04 1.64 1.49 3gqpA1 LEU 48 HG -0.08 0.14 -0.16 -0.04 1.64 1.50 3gqpA1 LEU 48 HD13 -0.26 0.02 0.01 -0.04 0.93 0.67 3gqpA1 LEU 48 HD23 -0.65 -0.02 -0.08 -0.04 0.89 0.10 3gqpA1 SER 49 H -0.01 -0.02 -0.23 -0.55 8.46 7.65 3gqpA1 SER 49 HA 0.03 0.08 0.28 -0.75 4.49 4.14 3gqpA1 SER 49 HB2 0.02 0.07 0.02 -0.04 3.95 4.02 3gqpA1 SER 49 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 3gqpA1 HIS 50 H 0.13 0.10 0.14 -0.55 8.41 8.23 3gqpA1 HIS 50 HA 0.03 0.04 0.34 -0.75 4.63 4.29 3gqpA1 HIS 50 HB2 0.01 0.04 0.14 -0.04 3.26 3.42 3gqpA1 HIS 50 HB3 0.01 -0.00 0.12 -0.04 3.20 3.28 3gqpA1 HIS 50 HD2 0.00 0.00 -0.03 -0.04 6.97 6.90 3gqpA1 HIS 50 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 3gqpA1 GLY 51 H 0.06 0.12 0.19 -0.55 8.43 8.25 3gqpA1 GLY 51 HA2 -0.15 0.00 0.30 -0.51 4.01 3.65 3gqpA1 GLY 51 HA3 -0.28 0.08 0.37 -0.51 4.01 3.67 3gqpA1 SER 52 H 0.01 0.34 -0.14 -0.55 8.46 8.12 3gqpA1 SER 52 HA -0.04 0.08 0.34 -0.75 4.49 4.12 3gqpA1 SER 52 HB2 -0.04 -0.07 0.01 -0.04 3.95 3.81 3gqpA1 SER 52 HB3 -0.00 0.48 -0.05 -0.04 3.93 4.31 3gqpA1 ALA 53 H -0.05 0.19 0.21 -0.55 8.40 8.19 3gqpA1 ALA 53 HA -0.03 0.12 0.41 -0.75 4.34 4.08 3gqpA1 ALA 53 HB3 -0.04 0.04 0.13 -0.04 1.41 1.50 3gqpA1 GLN 54 H -0.13 0.09 -0.12 -0.55 8.47 7.77 3gqpA1 GLN 54 HA -0.19 0.18 0.87 -0.75 4.36 4.46 3gqpA1 GLN 54 HB2 -0.31 -0.01 0.14 -0.04 2.15 1.93 3gqpA1 GLN 54 HB3 -0.56 0.10 0.07 -0.04 2.02 1.60 3gqpA1 GLN 54 HG2 -1.68 0.02 -0.04 -0.04 2.40 0.66 3gqpA1 GLN 54 HG3 -0.44 0.01 0.11 -0.04 2.39 2.03 3gqpA1 GLN 54 HE21 -0.09 0.11 0.04 -0.04 6.97 6.99 3gqpA1 GLN 54 HE22 -0.24 -0.03 0.01 -0.04 7.69 7.40 3gqpA1 VAL 55 H -0.06 0.17 -0.14 -0.55 8.24 7.66 3gqpA1 VAL 55 HA 0.23 0.09 0.51 -0.75 4.13 4.21 3gqpA1 VAL 55 HB 0.08 0.12 0.06 -0.04 2.12 2.34 3gqpA1 VAL 55 HG13 0.17 -0.00 -0.12 -0.04 0.97 0.98 3gqpA1 VAL 55 HG23 0.17 0.05 0.00 -0.04 0.95 1.13 3gqpA1 LYS 56 H 0.01 0.32 -0.19 -0.55 8.42 8.02 3gqpA1 LYS 56 HA 0.03 0.03 0.40 -0.75 4.32 4.03 3gqpA1 LYS 56 HB2 -0.00 0.01 0.12 -0.04 1.87 1.95 3gqpA1 LYS 56 HB3 0.00 0.01 -0.03 -0.04 1.79 1.74 3gqpA1 LYS 56 HG2 0.01 0.08 -0.01 -0.04 1.46 1.49 3gqpA1 LYS 56 HG3 -0.01 0.02 -0.09 -0.04 1.46 1.34 3gqpA1 LYS 56 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 3gqpA1 LYS 56 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 3gqpA1 LYS 56 HE2 -0.02 0.05 -0.13 -0.04 2.99 2.85 3gqpA1 LYS 56 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.92 3gqpA1 ALA 57 H 0.00 0.38 -0.17 -0.55 8.40 8.07 3gqpA1 ALA 57 HA 0.03 0.01 0.42 -0.75 4.34 4.05 3gqpA1 ALA 57 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 3gqpA1 HIS 58 H 0.18 0.55 -0.31 -0.55 8.41 8.28 3gqpA1 HIS 58 HA 0.17 0.01 0.38 -0.75 4.63 4.43 3gqpA1 HIS 58 HB2 0.45 0.08 0.10 -0.04 3.26 3.86 3gqpA1 HIS 58 HB3 0.27 0.03 0.11 -0.04 3.20 3.57 3gqpA1 HIS 58 HD2 0.36 -0.00 0.01 -0.04 6.97 7.29 3gqpA1 HIS 58 HE1 0.38 0.02 -0.08 -0.04 7.75 8.02 3gqpA1 GLY 59 H 0.12 0.74 -0.10 -0.55 8.43 8.65 3gqpA1 GLY 59 HA2 -0.01 0.00 0.35 -0.51 4.01 3.84 3gqpA1 GLY 59 HA3 0.03 0.06 0.00 -0.51 4.01 3.59 3gqpA1 GLN 60 H 0.02 0.53 -0.24 -0.55 8.47 8.24 3gqpA1 GLN 60 HA 0.02 -0.06 0.68 -0.75 4.36 4.24 3gqpA1 GLN 60 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 3gqpA1 GLN 60 HB3 0.02 0.26 0.18 -0.04 2.02 2.44 3gqpA1 GLN 60 HG2 0.01 0.01 -0.00 -0.04 2.40 2.37 3gqpA1 GLN 60 HG3 0.02 -0.00 -0.21 -0.04 2.39 2.17 3gqpA1 GLN 60 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 3gqpA1 GLN 60 HE22 0.03 -0.00 0.03 -0.04 7.69 7.71 3gqpA1 LYS 61 H -0.01 0.44 -0.10 -0.55 8.42 8.20 3gqpA1 LYS 61 HA 0.02 0.01 0.53 -0.75 4.32 4.13 3gqpA1 LYS 61 HB2 -0.16 0.25 0.21 -0.04 1.87 2.12 3gqpA1 LYS 61 HB3 0.00 -0.05 0.00 -0.04 1.79 1.70 3gqpA1 LYS 61 HG2 0.06 -0.05 0.04 -0.04 1.46 1.46 3gqpA1 LYS 61 HG3 0.09 0.08 0.03 -0.04 1.46 1.62 3gqpA1 LYS 61 HD2 0.11 -0.02 -0.00 -0.04 1.69 1.73 3gqpA1 LYS 61 HD3 0.10 -0.02 -0.01 -0.04 1.68 1.72 3gqpA1 LYS 61 HE2 0.27 -0.01 -0.04 -0.04 2.99 3.16 3gqpA1 LYS 61 HE3 0.37 0.02 -0.01 -0.04 2.99 3.33 3gqpA1 VAL 62 H -0.14 0.55 -0.05 -0.55 8.24 8.05 3gqpA1 VAL 62 HA -0.01 0.03 0.43 -0.75 4.13 3.83 3gqpA1 VAL 62 HB -0.04 0.06 0.15 -0.04 2.12 2.24 3gqpA1 VAL 62 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 3gqpA1 VAL 62 HG23 -0.16 0.04 -0.02 -0.04 0.95 0.77 3gqpA1 ALA 63 H 0.05 0.63 -0.16 -0.55 8.40 8.38 3gqpA1 ALA 63 HA 0.25 -0.00 0.36 -0.75 4.34 4.19 3gqpA1 ALA 63 HB3 0.11 0.02 -0.03 -0.04 1.41 1.47 3gqpA1 ASP 64 H 0.08 0.60 -0.22 -0.55 8.40 8.31 3gqpA1 ASP 64 HA 0.12 -0.04 0.36 -0.75 4.63 4.31 3gqpA1 ASP 64 HB2 0.05 0.18 0.25 -0.04 2.71 3.15 3gqpA1 ASP 64 HB3 0.06 -0.05 0.00 -0.04 2.70 2.67 3gqpA1 ALA 65 H 0.07 0.55 -0.14 -0.55 8.40 8.33 3gqpA1 ALA 65 HA 0.05 0.03 0.51 -0.75 4.34 4.17 3gqpA1 ALA 65 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3gqpA1 LEU 66 H 0.12 0.46 -0.24 -0.55 8.37 8.16 3gqpA1 LEU 66 HA 0.06 0.04 0.55 -0.75 4.35 4.25 3gqpA1 LEU 66 HB2 0.30 0.14 0.16 -0.04 1.64 2.20 3gqpA1 LEU 66 HB3 0.05 -0.06 -0.05 -0.04 1.64 1.54 3gqpA1 LEU 66 HG 0.06 0.09 -0.02 -0.04 1.64 1.72 3gqpA1 LEU 66 HD13 0.14 -0.02 -0.11 -0.04 0.93 0.90 3gqpA1 LEU 66 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 3gqpA1 THR 67 H 0.21 0.62 0.02 -0.55 8.28 8.58 3gqpA1 THR 67 HA -0.22 0.03 0.56 -0.75 4.39 4.00 3gqpA1 THR 67 HB 0.18 0.08 0.11 -0.04 4.32 4.65 3gqpA1 THR 67 HG23 0.30 -0.01 -0.03 -0.04 1.22 1.44 3gqpA1 GLN 68 H 0.09 0.55 -0.08 -0.55 8.47 8.48 3gqpA1 GLN 68 HA 0.13 -0.01 0.47 -0.75 4.36 4.19 3gqpA1 GLN 68 HB2 0.08 0.18 0.20 -0.04 2.15 2.56 3gqpA1 GLN 68 HB3 0.06 0.14 0.08 -0.04 2.02 2.26 3gqpA1 GLN 68 HG2 0.03 0.02 0.03 -0.04 2.40 2.44 3gqpA1 GLN 68 HG3 0.15 -0.06 0.08 -0.04 2.39 2.52 3gqpA1 GLN 68 HE21 0.01 -0.03 0.02 -0.04 6.97 6.92 3gqpA1 GLN 68 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 3gqpA1 ALA 69 H 0.06 0.32 -0.40 -0.55 8.40 7.84 3gqpA1 ALA 69 HA 0.12 0.03 0.53 -0.75 4.34 4.27 3gqpA1 ALA 69 HB3 0.16 0.03 0.09 -0.04 1.41 1.65 3gqpA1 VAL 70 H -0.17 0.53 -0.16 -0.55 8.24 7.89 3gqpA1 VAL 70 HA -0.50 -0.03 0.35 -0.75 4.13 3.21 3gqpA1 VAL 70 HB -0.39 0.18 0.17 -0.04 2.12 2.04 3gqpA1 VAL 70 HG13 -0.25 -0.03 -0.10 -0.04 0.97 0.54 3gqpA1 VAL 70 HG23 -1.42 0.09 0.04 -0.04 0.95 -0.38 3gqpA1 ALA 71 H -0.07 0.37 -0.33 -0.55 8.40 7.82 3gqpA1 ALA 71 HA -0.16 0.05 0.57 -0.75 4.34 4.04 3gqpA1 ALA 71 HB3 -0.19 0.02 0.07 -0.04 1.41 1.26 3gqpA1 HIS 72 H 0.04 0.36 -0.40 -0.55 8.41 7.86 3gqpA1 HIS 72 HA -0.01 0.10 0.86 -0.75 4.63 4.82 3gqpA1 HIS 72 HB2 0.00 0.12 0.15 -0.04 3.26 3.50 3gqpA1 HIS 72 HB3 -0.00 -0.04 0.17 -0.04 3.20 3.28 3gqpA1 HIS 72 HD2 -0.00 -0.05 0.01 -0.04 6.97 6.88 3gqpA1 HIS 72 HE1 0.00 -0.03 0.01 -0.04 7.75 7.68 3gqpA1 MET 73 H -0.03 0.28 -0.30 -0.55 8.47 7.87 3gqpA1 MET 73 HA 0.08 0.10 0.40 -0.75 4.52 4.35 3gqpA1 MET 73 HB2 -0.05 0.02 0.02 -0.04 2.15 2.10 3gqpA1 MET 73 HB3 0.00 -0.06 0.08 -0.04 2.03 2.02 3gqpA1 MET 73 HG2 0.12 -0.05 -0.02 -0.04 2.63 2.64 3gqpA1 MET 73 HG3 -0.07 0.25 0.04 -0.04 2.56 2.74 3gqpA1 MET 73 HE3 -0.07 -0.01 -0.07 -0.04 2.10 1.91 3gqpA1 ASP 74 H 0.02 0.06 -0.44 -0.55 8.40 7.49 3gqpA1 ASP 74 HA 0.01 0.18 0.76 -0.75 4.63 4.82 3gqpA1 ASP 74 HB2 0.00 -0.00 0.05 -0.04 2.71 2.71 3gqpA1 ASP 74 HB3 0.01 0.01 -0.01 -0.04 2.70 2.67 3gqpA1 ASP 75 H 0.06 0.18 -0.23 -0.55 8.40 7.86 3gqpA1 ASP 75 HA 0.01 0.14 0.65 -0.75 4.63 4.68 3gqpA1 ASP 75 HB2 0.02 0.08 -0.12 -0.04 2.71 2.65 3gqpA1 ASP 75 HB3 0.04 -0.01 0.16 -0.04 2.70 2.85 3gqpA1 LEU 76 H 0.01 0.19 -0.02 -0.55 8.37 8.01 3gqpA1 LEU 76 HA 0.02 0.15 0.59 -0.75 4.35 4.35 3gqpA1 LEU 76 HB2 0.00 0.03 0.06 -0.04 1.64 1.69 3gqpA1 LEU 76 HB3 -0.02 -0.00 -0.04 -0.04 1.64 1.53 3gqpA1 LEU 76 HG 0.07 0.10 -0.04 -0.04 1.64 1.73 3gqpA1 LEU 76 HD13 0.06 0.00 -0.12 -0.04 0.93 0.84 3gqpA1 LEU 76 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 3gqpA1 PRO 77 HA -0.05 0.11 0.48 -0.51 4.44 4.48 3gqpA1 PRO 77 HB2 -0.03 0.02 -0.06 -0.04 2.28 2.17 3gqpA1 PRO 77 HB3 -0.04 0.08 0.05 -0.04 2.02 2.08 3gqpA1 PRO 77 HG2 -0.02 0.07 0.04 -0.04 2.03 2.08 3gqpA1 PRO 77 HG3 -0.03 0.09 0.04 -0.04 2.03 2.10 3gqpA1 PRO 77 HD2 -0.01 0.02 -0.01 -0.04 3.68 3.64 3gqpA1 PRO 77 HD3 -0.01 0.10 0.13 -0.04 3.65 3.82 3gqpA1 THR 78 H -0.03 0.17 -0.39 -0.55 8.28 7.49 3gqpA1 THR 78 HA -0.04 0.12 0.55 -0.75 4.39 4.26 3gqpA1 THR 78 HB -0.03 0.12 0.12 -0.04 4.32 4.49 3gqpA1 THR 78 HG23 -0.04 -0.00 -0.09 -0.04 1.22 1.05 3gqpA1 ALA 79 H -0.07 0.33 -0.01 -0.55 8.40 8.11 3gqpA1 ALA 79 HA -0.17 0.07 0.35 -0.75 4.34 3.83 3gqpA1 ALA 79 HB3 -0.32 0.03 0.13 -0.04 1.41 1.20 3gqpA1 MET 80 H -0.06 0.27 -0.53 -0.55 8.47 7.61 3gqpA1 MET 80 HA -0.04 0.16 0.88 -0.75 4.52 4.77 3gqpA1 MET 80 HB2 -0.06 0.10 0.00 -0.04 2.15 2.16 3gqpA1 MET 80 HB3 -0.06 -0.10 0.13 -0.04 2.03 1.95 3gqpA1 MET 80 HG2 -0.03 -0.07 -0.31 -0.04 2.63 2.18 3gqpA1 MET 80 HG3 -0.05 0.04 -0.01 -0.04 2.56 2.50 3gqpA1 MET 80 HE3 -0.08 -0.02 -0.02 -0.04 2.10 1.94 3gqpA1 SER 81 H -0.05 0.45 -0.19 -0.55 8.46 8.12 3gqpA1 SER 81 HA -0.04 0.07 0.33 -0.75 4.49 4.10 3gqpA1 SER 81 HB2 -0.03 -0.06 0.07 -0.04 3.95 3.89 3gqpA1 SER 81 HB3 -0.04 0.18 0.23 -0.04 3.93 4.26 3gqpA1 ALA 82 H -0.01 0.14 -0.28 -0.55 8.40 7.71 3gqpA1 ALA 82 HA 0.01 0.12 0.61 -0.75 4.34 4.32 3gqpA1 ALA 82 HB3 0.02 0.02 0.04 -0.04 1.41 1.44 3gqpA1 LEU 83 H 0.02 0.17 -0.15 -0.55 8.37 7.86 3gqpA1 LEU 83 HA 0.17 0.06 0.60 -0.75 4.35 4.43 3gqpA1 LEU 83 HB2 -0.02 0.14 0.12 -0.04 1.64 1.84 3gqpA1 LEU 83 HB3 0.00 -0.00 0.04 -0.04 1.64 1.64 3gqpA1 LEU 83 HG 0.02 -0.02 0.06 -0.04 1.64 1.66 3gqpA1 LEU 83 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 3gqpA1 LEU 83 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 3gqpA1 SER 84 H -0.01 0.78 0.03 -0.55 8.46 8.71 3gqpA1 SER 84 HA -0.05 0.08 0.42 -0.75 4.49 4.19 3gqpA1 SER 84 HB2 -0.05 0.09 -0.10 -0.04 3.95 3.84 3gqpA1 SER 84 HB3 -0.04 0.04 0.05 -0.04 3.93 3.94 3gqpA1 ASP 85 H 0.01 0.41 -0.25 -0.55 8.40 8.02 3gqpA1 ASP 85 HA 0.01 0.02 0.56 -0.75 4.63 4.46 3gqpA1 ASP 85 HB2 -0.02 0.09 0.15 -0.04 2.71 2.90 3gqpA1 ASP 85 HB3 0.02 0.08 0.14 -0.04 2.70 2.90 3gqpA1 LEU 86 H 0.08 0.38 -0.19 -0.55 8.37 8.10 3gqpA1 LEU 86 HA 0.03 -0.02 0.47 -0.75 4.35 4.08 3gqpA1 LEU 86 HB2 0.06 0.04 0.19 -0.04 1.64 1.90 3gqpA1 LEU 86 HB3 0.19 0.13 0.28 -0.04 1.64 2.20 3gqpA1 LEU 86 HG -0.28 -0.00 -0.11 -0.04 1.64 1.21 3gqpA1 LEU 86 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 3gqpA1 LEU 86 HD23 0.17 -0.01 0.01 -0.04 0.89 1.02 3gqpA1 HIS 87 H 0.20 0.42 -0.29 -0.55 8.41 8.20 3gqpA1 HIS 87 HA 0.05 0.05 0.58 -0.75 4.63 4.56 3gqpA1 HIS 87 HB2 0.04 0.21 0.17 -0.04 3.26 3.65 3gqpA1 HIS 87 HB3 0.24 -0.01 0.03 -0.04 3.20 3.41 3gqpA1 HIS 87 HD2 0.12 -0.03 -0.05 -0.04 6.97 6.97 3gqpA1 HIS 87 HE1 0.09 -0.05 -0.02 -0.04 7.75 7.72 3gqpA1 ALA 88 H -0.01 0.24 0.02 -0.55 8.40 8.11 3gqpA1 ALA 88 HA -0.47 0.22 0.91 -0.75 4.34 4.25 3gqpA1 ALA 88 HB3 -0.61 0.00 0.04 -0.04 1.41 0.80 3gqpA1 TYR 89 H 0.08 0.19 0.00 -0.55 8.29 8.01 3gqpA1 TYR 89 HA 0.03 0.26 0.77 -0.75 4.56 4.87 3gqpA1 TYR 89 HB2 -0.04 -0.01 -0.15 -0.04 3.06 2.81 3gqpA1 TYR 89 HB3 -0.02 -0.01 0.13 -0.04 2.98 3.03 3gqpA1 TYR 89 HD2 0.01 0.07 -0.14 -0.04 7.15 7.05 3gqpA1 TYR 89 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.74 3gqpA1 LYS 90 H 0.13 0.56 0.18 -0.55 8.42 8.74 3gqpA1 LYS 90 HA 0.00 0.02 0.39 -0.75 4.32 3.98 3gqpA1 LYS 90 HB2 0.03 -0.05 0.34 -0.04 1.87 2.14 3gqpA1 LYS 90 HB3 -0.01 0.02 0.09 -0.04 1.79 1.85 3gqpA1 LYS 90 HG2 0.06 0.01 0.02 -0.04 1.46 1.52 3gqpA1 LYS 90 HG3 0.09 -0.04 -0.07 -0.04 1.46 1.41 3gqpA1 LYS 90 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 3gqpA1 LYS 90 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 3gqpA1 LYS 90 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 3gqpA1 LYS 90 HE3 0.04 -0.06 0.04 -0.04 2.99 2.97 3gqpA1 LEU 91 H -0.03 0.64 0.14 -0.55 8.37 8.56 3gqpA1 LEU 91 HA -0.03 0.13 0.62 -0.75 4.35 4.31 3gqpA1 LEU 91 HB2 -0.10 -0.04 0.02 -0.04 1.64 1.47 3gqpA1 LEU 91 HB3 -0.04 0.00 -0.01 -0.04 1.64 1.55 3gqpA1 LEU 91 HG -0.10 -0.00 0.08 -0.04 1.64 1.57 3gqpA1 LEU 91 HD13 -0.28 -0.02 -0.04 -0.04 0.93 0.55 3gqpA1 LEU 91 HD23 -0.11 0.00 -0.04 -0.04 0.89 0.70 3gqpA1 ARG 92 H 0.05 -0.07 -0.43 -0.55 8.46 7.46 3gqpA1 ARG 92 HA 0.25 0.22 0.18 -0.75 4.34 4.23 3gqpA1 ARG 92 HB2 0.13 0.07 -0.39 -0.04 1.90 1.68 3gqpA1 ARG 92 HB3 0.13 0.11 0.18 -0.04 1.80 2.18 3gqpA1 ARG 92 HG2 0.76 0.07 -0.05 -0.04 1.67 2.41 3gqpA1 ARG 92 HG3 0.17 -0.03 -0.04 -0.04 1.67 1.73 3gqpA1 ARG 92 HD2 0.11 -0.06 -0.10 -0.04 3.22 3.13 3gqpA1 ARG 92 HD3 0.24 0.01 -1.04 -0.04 3.22 2.39 3gqpA1 VAL 93 H 0.20 0.48 0.18 -0.55 8.24 8.55 3gqpA1 VAL 93 HA -0.19 0.13 0.80 -0.75 4.13 4.12 3gqpA1 VAL 93 HB 0.14 0.00 0.03 -0.04 2.12 2.24 3gqpA1 VAL 93 HG13 -0.69 0.02 -0.14 -0.04 0.97 0.12 3gqpA1 VAL 93 HG23 -0.46 -0.00 -0.07 -0.04 0.95 0.38 3gqpA1 ASP 94 H 0.18 0.14 0.11 -0.55 8.40 8.29 3gqpA1 ASP 94 HA 0.07 0.19 0.49 -0.75 4.63 4.62 3gqpA1 ASP 94 HB2 0.11 0.11 0.14 -0.04 2.71 3.03 3gqpA1 ASP 94 HB3 0.09 -0.10 0.13 -0.04 2.70 2.78 3gqpA1 PRO 95 HA 0.30 0.09 0.43 -0.51 4.44 4.74 3gqpA1 PRO 95 HB2 -0.00 -0.03 0.04 -0.04 2.28 2.24 3gqpA1 PRO 95 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 3gqpA1 PRO 95 HG2 -0.01 0.04 0.11 -0.04 2.03 2.14 3gqpA1 PRO 95 HG3 0.09 0.14 0.14 -0.04 2.03 2.36 3gqpA1 PRO 95 HD2 -0.03 0.04 0.25 -0.04 3.68 3.91 3gqpA1 PRO 95 HD3 0.14 0.36 0.27 -0.04 3.65 4.39 3gqpA1 VAL 96 H -0.04 0.14 -0.35 -0.55 8.24 7.44 3gqpA1 VAL 96 HA -0.23 0.06 0.41 -0.75 4.13 3.62 3gqpA1 VAL 96 HB -0.50 0.01 0.03 -0.04 2.12 1.62 3gqpA1 VAL 96 HG13 -0.09 0.01 0.01 -0.04 0.97 0.86 3gqpA1 VAL 96 HG23 -0.10 0.01 -0.08 -0.04 0.95 0.74 3gqpA1 ASN 97 H -0.11 0.65 -0.22 -0.55 8.53 8.31 3gqpA1 ASN 97 HA -0.28 0.04 0.42 -0.75 4.76 4.19 3gqpA1 ASN 97 HB2 -0.29 0.15 0.01 -0.04 2.88 2.70 3gqpA1 ASN 97 HB3 -0.13 -0.02 0.05 -0.04 2.79 2.64 3gqpA1 ASN 97 HD21 0.26 -0.01 0.03 -0.04 7.03 7.27 3gqpA1 ASN 97 HD22 -0.06 0.16 0.10 -0.04 7.74 7.89 3gqpA1 PHE 98 H 0.09 0.33 -0.31 -0.55 8.34 7.90 3gqpA1 PHE 98 HA -0.07 0.03 0.48 -0.75 4.62 4.31 3gqpA1 PHE 98 HB2 -0.08 0.24 0.14 -0.04 3.15 3.40 3gqpA1 PHE 98 HB3 -0.07 -0.04 0.01 -0.04 3.06 2.91 3gqpA1 PHE 98 HD2 -0.08 -0.05 -0.05 -0.04 7.28 7.07 3gqpA1 PHE 98 HE2 -0.10 0.10 -0.15 -0.04 7.38 7.18 3gqpA1 PHE 98 HZ 0.10 0.02 -0.10 -0.04 7.32 7.30 3gqpA1 LYS 99 H -0.06 0.32 -0.11 -0.55 8.42 8.02 3gqpA1 LYS 99 HA 0.02 0.01 0.42 -0.75 4.32 4.03 3gqpA1 LYS 99 HB2 -0.30 0.17 0.16 -0.04 1.87 1.86 3gqpA1 LYS 99 HB3 -0.08 -0.02 0.01 -0.04 1.79 1.66 3gqpA1 LYS 99 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 3gqpA1 LYS 99 HG3 -0.04 0.05 0.03 -0.04 1.46 1.45 3gqpA1 LYS 99 HD2 -0.09 -0.02 -0.03 -0.04 1.69 1.50 3gqpA1 LYS 99 HD3 -0.10 0.01 0.01 -0.04 1.68 1.55 3gqpA1 LYS 99 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3gqpA1 LYS 99 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 3gqpA1 PHE 100 H -0.37 0.36 -0.30 -0.55 8.34 7.47 3gqpA1 PHE 100 HA -0.57 0.03 0.42 -0.75 4.62 3.74 3gqpA1 PHE 100 HB2 -0.27 0.19 0.17 -0.04 3.15 3.20 3gqpA1 PHE 100 HB3 -0.61 -0.01 0.02 -0.04 3.06 2.42 3gqpA1 PHE 100 HD2 -0.47 -0.03 -0.03 -0.04 7.28 6.71 3gqpA1 PHE 100 HE2 -0.03 -0.04 -0.05 -0.04 7.38 7.22 3gqpA1 PHE 100 HZ 0.06 -0.02 -0.03 -0.04 7.32 7.29 3gqpA1 LEU 101 H -0.01 0.45 -0.06 -0.55 8.37 8.20 3gqpA1 LEU 101 HA -0.02 0.05 0.45 -0.75 4.35 4.08 3gqpA1 LEU 101 HB2 -0.09 0.02 0.08 -0.04 1.64 1.61 3gqpA1 LEU 101 HB3 -0.09 0.05 0.12 -0.04 1.64 1.68 3gqpA1 LEU 101 HG -0.13 -0.03 -0.30 -0.04 1.64 1.14 3gqpA1 LEU 101 HD13 -0.11 -0.00 -0.15 -0.04 0.93 0.63 3gqpA1 LEU 101 HD23 -0.08 -0.00 -0.07 -0.04 0.89 0.70 3gqpA1 SER 102 H 0.00 0.71 -0.04 -0.55 8.46 8.59 3gqpA1 SER 102 HA -0.19 -0.01 0.45 -0.75 4.49 3.98 3gqpA1 SER 102 HB2 0.10 0.10 0.12 -0.04 3.95 4.24 3gqpA1 SER 102 HB3 0.22 -0.05 -0.08 -0.04 3.93 3.98 3gqpA1 HIS 103 H 0.19 0.62 -0.17 -0.55 8.41 8.50 3gqpA1 HIS 103 HA 0.16 -0.02 0.45 -0.75 4.63 4.47 3gqpA1 HIS 103 HB2 0.13 -0.01 0.11 -0.04 3.26 3.45 3gqpA1 HIS 103 HB3 0.10 0.20 0.18 -0.04 3.20 3.64 3gqpA1 HIS 103 HD2 0.36 0.05 -0.07 -0.04 6.97 7.26 3gqpA1 HIS 103 HE1 0.12 -0.01 -0.04 -0.04 7.75 7.77 3gqpA1 CYS 104 H 0.10 0.54 -0.10 -0.55 8.50 8.49 3gqpA1 CYS 104 HA -0.13 -0.02 0.43 -0.75 4.58 4.11 3gqpA1 CYS 104 HB2 0.02 0.12 0.15 -0.04 2.97 3.21 3gqpA1 CYS 104 HB3 -0.01 -0.04 0.07 -0.04 2.97 2.94 3gqpA1 LEU 105 H -0.06 0.58 -0.24 -0.55 8.37 8.11 3gqpA1 LEU 105 HA -0.04 0.01 0.64 -0.75 4.35 4.21 3gqpA1 LEU 105 HB2 -0.32 0.22 0.18 -0.04 1.64 1.67 3gqpA1 LEU 105 HB3 -0.16 -0.07 -0.03 -0.04 1.64 1.34 3gqpA1 LEU 105 HG -0.15 0.02 -0.02 -0.04 1.64 1.45 3gqpA1 LEU 105 HD13 -0.56 -0.01 -0.15 -0.04 0.93 0.16 3gqpA1 LEU 105 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.75 3gqpA1 LEU 106 H 0.12 0.50 -0.09 -0.55 8.37 8.35 3gqpA1 LEU 106 HA 0.16 -0.01 0.46 -0.75 4.35 4.20 3gqpA1 LEU 106 HB2 0.08 0.24 0.18 -0.04 1.64 2.09 3gqpA1 LEU 106 HB3 0.13 -0.05 -0.01 -0.04 1.64 1.66 3gqpA1 LEU 106 HG 0.47 0.14 0.03 -0.04 1.64 2.25 3gqpA1 LEU 106 HD13 0.37 -0.03 -0.04 -0.04 0.93 1.19 3gqpA1 LEU 106 HD23 0.41 -0.03 -0.08 -0.04 0.89 1.15 3gqpA1 VAL 107 H -0.19 0.53 -0.10 -0.55 8.24 7.93 3gqpA1 VAL 107 HA -0.26 0.03 0.43 -0.75 4.13 3.57 3gqpA1 VAL 107 HB -0.17 0.12 0.17 -0.04 2.12 2.20 3gqpA1 VAL 107 HG13 -0.11 -0.01 -0.11 -0.04 0.97 0.69 3gqpA1 VAL 107 HG23 -0.38 0.06 -0.02 -0.04 0.95 0.58 3gqpA1 THR 108 H -0.11 0.56 -0.17 -0.55 8.28 8.01 3gqpA1 THR 108 HA -0.06 -0.00 0.36 -0.75 4.39 3.92 3gqpA1 THR 108 HB -0.08 0.11 0.20 -0.04 4.32 4.51 3gqpA1 THR 108 HG23 -0.14 -0.01 -0.01 -0.04 1.22 1.03 3gqpA1 LEU 109 H -0.13 0.70 -0.09 -0.55 8.37 8.30 3gqpA1 LEU 109 HA -0.29 -0.03 0.36 -0.75 4.35 3.64 3gqpA1 LEU 109 HB2 -0.02 0.09 0.07 -0.04 1.64 1.74 3gqpA1 LEU 109 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.55 3gqpA1 LEU 109 HG 0.09 0.16 0.01 -0.04 1.64 1.86 3gqpA1 LEU 109 HD13 0.39 -0.02 -0.10 -0.04 0.93 1.16 3gqpA1 LEU 109 HD23 -0.12 -0.03 -0.05 -0.04 0.89 0.65 3gqpA1 ALA 110 H -0.51 0.51 -0.39 -0.55 8.40 7.47 3gqpA1 ALA 110 HA -0.53 0.02 0.45 -0.75 4.34 3.51 3gqpA1 ALA 110 HB3 -0.93 0.03 0.07 -0.04 1.41 0.54 3gqpA1 CYS 111 H -0.24 0.49 -0.07 -0.55 8.50 8.13 3gqpA1 CYS 111 HA -0.17 0.03 0.51 -0.75 4.58 4.20 3gqpA1 CYS 111 HB2 -0.13 0.12 0.18 -0.04 2.97 3.10 3gqpA1 CYS 111 HB3 -0.25 -0.07 -0.02 -0.04 2.97 2.60 3gqpA1 HIS 112 H -0.16 0.45 -0.09 -0.55 8.41 8.06 3gqpA1 HIS 112 HA -0.26 0.10 0.62 -0.75 4.63 4.34 3gqpA1 HIS 112 HB2 -0.74 0.06 0.05 -0.04 3.26 2.59 3gqpA1 HIS 112 HB3 -0.63 -0.05 -0.04 -0.04 3.20 2.44 3gqpA1 HIS 112 HD2 -0.25 0.12 0.03 -0.04 6.97 6.82 3gqpA1 HIS 112 HE1 0.05 -0.03 -0.04 -0.04 7.75 7.69 3gqpA1 HIS 113 H -0.11 0.47 -0.19 -0.55 8.41 8.04 3gqpA1 HIS 113 HA -0.03 0.17 0.93 -0.75 4.63 4.95 3gqpA1 HIS 113 HB2 -0.08 0.13 0.15 -0.04 3.26 3.43 3gqpA1 HIS 113 HB3 0.01 -0.19 0.17 -0.04 3.20 3.14 3gqpA1 HIS 113 HD2 -0.13 -0.04 -0.08 -0.04 6.97 6.68 3gqpA1 HIS 113 HE1 -0.02 0.06 -0.05 -0.04 7.75 7.69 3gqpA1 PRO 114 HA 0.08 0.13 0.34 -0.51 4.44 4.49 3gqpA1 PRO 114 HB2 0.03 -0.02 -0.06 -0.04 2.28 2.18 3gqpA1 PRO 114 HB3 -0.00 0.13 0.09 -0.04 2.02 2.19 3gqpA1 PRO 114 HG2 0.00 -0.07 0.03 -0.04 2.03 1.96 3gqpA1 PRO 114 HG3 -0.04 0.08 -0.00 -0.04 2.03 2.03 3gqpA1 PRO 114 HD2 -0.03 0.19 -0.11 -0.04 3.68 3.69 3gqpA1 PRO 114 HD3 -0.08 0.26 -0.46 -0.04 3.65 3.32 3gqpA1 ALA 115 H 0.08 0.13 -0.20 -0.55 8.40 7.86 3gqpA1 ALA 115 HA 0.05 0.10 0.32 -0.75 4.34 4.06 3gqpA1 ALA 115 HB3 0.05 0.00 0.04 -0.04 1.41 1.46 3gqpA1 GLU 116 H 0.11 0.13 -0.25 -0.55 8.60 8.04 3gqpA1 GLU 116 HA 0.05 0.06 0.60 -0.75 4.29 4.25 3gqpA1 GLU 116 HB2 0.07 0.13 0.11 -0.04 2.09 2.36 3gqpA1 GLU 116 HB3 0.05 -0.03 0.02 -0.04 1.99 1.98 3gqpA1 GLU 116 HG2 -0.09 0.01 0.06 -0.04 2.34 2.27 3gqpA1 GLU 116 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.32 3gqpA1 PHE 117 H 0.22 0.36 -0.23 -0.55 8.34 8.14 3gqpA1 PHE 117 HA 0.04 -0.03 0.35 -0.75 4.62 4.23 3gqpA1 PHE 117 HB2 0.01 0.14 -0.03 -0.04 3.15 3.22 3gqpA1 PHE 117 HB3 0.00 0.06 0.16 -0.04 3.06 3.24 3gqpA1 PHE 117 HD2 -0.01 0.00 -0.05 -0.04 7.28 7.18 3gqpA1 PHE 117 HE2 -0.16 -0.03 -0.03 -0.04 7.38 7.12 3gqpA1 PHE 117 HZ -0.92 -0.03 -0.06 -0.04 7.32 6.27 3gqpA1 THR 118 H -0.00 0.57 -0.04 -0.55 8.28 8.26 3gqpA1 THR 118 HA -0.02 0.20 0.51 -0.75 4.39 4.32 3gqpA1 THR 118 HB -0.02 -0.01 0.16 -0.04 4.32 4.40 3gqpA1 THR 118 HG23 0.01 0.07 0.03 -0.04 1.22 1.29 3gqpA1 PRO 119 HA -0.09 0.11 0.57 -0.51 4.44 4.51 3gqpA1 PRO 119 HB2 -0.04 -0.04 0.09 -0.04 2.28 2.25 3gqpA1 PRO 119 HB3 -0.05 0.06 0.07 -0.04 2.02 2.06 3gqpA1 PRO 119 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 3gqpA1 PRO 119 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 3gqpA1 PRO 119 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 3gqpA1 PRO 119 HD3 -0.01 0.25 0.19 -0.04 3.65 4.04 3gqpA1 ALA 120 H -0.05 0.15 -0.11 -0.55 8.40 7.84 3gqpA1 ALA 120 HA -0.06 0.09 0.48 -0.75 4.34 4.10 3gqpA1 ALA 120 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 3gqpA1 VAL 121 H -0.06 0.12 -0.26 -0.55 8.24 7.49 3gqpA1 VAL 121 HA -0.02 0.04 0.56 -0.75 4.13 3.96 3gqpA1 VAL 121 HB -0.03 0.11 0.20 -0.04 2.12 2.37 3gqpA1 VAL 121 HG13 0.04 0.00 -0.06 -0.04 0.97 0.92 3gqpA1 VAL 121 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.97 3gqpA1 HIS 122 H -0.22 0.71 -0.02 -0.55 8.41 8.34 3gqpA1 HIS 122 HA -0.21 0.01 0.46 -0.75 4.63 4.14 3gqpA1 HIS 122 HB2 -1.32 0.10 -0.01 -0.04 3.26 1.99 3gqpA1 HIS 122 HB3 -0.37 0.07 0.12 -0.04 3.20 2.98 3gqpA1 HIS 122 HD2 -0.19 0.02 -0.05 -0.04 6.97 6.71 3gqpA1 HIS 122 HE1 0.19 -0.02 -0.06 -0.04 7.75 7.83 3gqpA1 ALA 123 H -0.10 0.48 -0.30 -0.55 8.40 7.93 3gqpA1 ALA 123 HA -0.10 0.03 0.47 -0.75 4.34 3.98 3gqpA1 ALA 123 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 3gqpA1 SER 124 H -0.03 0.45 -0.11 -0.55 8.46 8.22 3gqpA1 SER 124 HA -0.01 -0.03 0.44 -0.75 4.49 4.13 3gqpA1 SER 124 HB2 -0.03 0.09 0.15 -0.04 3.95 4.13 3gqpA1 SER 124 HB3 -0.04 0.03 0.14 -0.04 3.93 4.02 3gqpA1 LEU 125 H 0.00 0.67 -0.15 -0.55 8.37 8.35 3gqpA1 LEU 125 HA -0.15 0.01 0.50 -0.75 4.35 3.95 3gqpA1 LEU 125 HB2 0.08 0.13 0.07 -0.04 1.64 1.87 3gqpA1 LEU 125 HB3 -0.33 -0.04 -0.04 -0.04 1.64 1.18 3gqpA1 LEU 125 HG 0.02 -0.02 -0.05 -0.04 1.64 1.55 3gqpA1 LEU 125 HD13 0.22 0.01 -0.18 -0.04 0.93 0.93 3gqpA1 LEU 125 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 3gqpA1 ASP 126 H 0.07 0.52 -0.19 -0.55 8.40 8.25 3gqpA1 ASP 126 HA 0.17 0.03 0.51 -0.75 4.63 4.59 3gqpA1 ASP 126 HB2 0.16 0.09 0.12 -0.04 2.71 3.05 3gqpA1 ASP 126 HB3 0.05 0.09 0.14 -0.04 2.70 2.94 3gqpA1 LYS 127 H 0.02 0.49 -0.13 -0.55 8.42 8.24 3gqpA1 LYS 127 HA 0.02 0.02 0.28 -0.75 4.32 3.89 3gqpA1 LYS 127 HB2 0.02 0.11 0.17 -0.04 1.87 2.12 3gqpA1 LYS 127 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.71 3gqpA1 LYS 127 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 3gqpA1 LYS 127 HG3 -0.00 0.18 0.08 -0.04 1.46 1.68 3gqpA1 LYS 127 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.53 3gqpA1 LYS 127 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 3gqpA1 LYS 127 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3gqpA1 LYS 127 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 3gqpA1 PHE 128 H 0.07 0.50 -0.23 -0.55 8.34 8.13 3gqpA1 PHE 128 HA -0.07 0.02 0.45 -0.75 4.62 4.27 3gqpA1 PHE 128 HB2 -0.14 -0.02 0.07 -0.04 3.15 3.02 3gqpA1 PHE 128 HB3 -0.29 0.06 0.17 -0.04 3.06 2.97 3gqpA1 PHE 128 HD2 -0.34 0.01 -0.04 -0.04 7.28 6.87 3gqpA1 PHE 128 HE2 -0.21 0.02 -0.20 -0.04 7.38 6.96 3gqpA1 PHE 128 HZ -0.30 0.12 -0.04 -0.04 7.32 7.06 3gqpA1 PHE 129 H -0.17 0.70 -0.06 -0.55 8.34 8.27 3gqpA1 PHE 129 HA -0.43 0.02 0.52 -0.75 4.62 3.98 3gqpA1 PHE 129 HB2 0.04 0.11 0.14 -0.04 3.15 3.40 3gqpA1 PHE 129 HB3 -0.01 -0.09 0.06 -0.04 3.06 2.97 3gqpA1 PHE 129 HD2 -0.08 -0.01 -0.04 -0.04 7.28 7.11 3gqpA1 PHE 129 HE2 0.28 -0.03 -0.12 -0.04 7.38 7.47 3gqpA1 PHE 129 HZ 0.49 -0.01 -0.10 -0.04 7.32 7.65 3gqpA1 SER 130 H 0.05 0.62 -0.16 -0.55 8.46 8.42 3gqpA1 SER 130 HA -0.00 0.05 0.82 -0.75 4.49 4.61 3gqpA1 SER 130 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 3gqpA1 SER 130 HB3 0.05 0.02 0.02 -0.04 3.93 3.99 3gqpA1 ALA 131 H -0.06 0.41 -0.20 -0.55 8.40 8.01 3gqpA1 ALA 131 HA -0.06 0.07 0.65 -0.75 4.34 4.25 3gqpA1 ALA 131 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 3gqpA1 VAL 132 H -0.22 0.41 -0.21 -0.55 8.24 7.67 3gqpA1 VAL 132 HA -0.15 0.06 0.62 -0.75 4.13 3.89 3gqpA1 VAL 132 HB -0.26 0.11 0.17 -0.04 2.12 2.09 3gqpA1 VAL 132 HG13 -0.13 -0.02 -0.12 -0.04 0.97 0.66 3gqpA1 VAL 132 HG23 -0.48 0.03 0.01 -0.04 0.95 0.46 3gqpA1 SER 133 H -0.11 0.39 -0.17 -0.55 8.46 8.03 3gqpA1 SER 133 HA -0.33 0.01 0.33 -0.75 4.49 3.75 3gqpA1 SER 133 HB2 -0.07 0.01 0.17 -0.04 3.95 4.02 3gqpA1 SER 133 HB3 -0.20 -0.04 -0.00 -0.04 3.93 3.65 3gqpA1 THR 134 H -0.14 0.44 -0.35 -0.55 8.28 7.68 3gqpA1 THR 134 HA -0.16 0.05 0.49 -0.75 4.39 4.02 3gqpA1 THR 134 HB -0.08 0.05 0.12 -0.04 4.32 4.36 3gqpA1 THR 134 HG23 -0.06 -0.01 -0.14 -0.04 1.22 0.97 3gqpA1 VAL 135 H -0.13 0.35 -0.26 -0.55 8.24 7.65 3gqpA1 VAL 135 HA -0.10 0.01 0.39 -0.75 4.13 3.68 3gqpA1 VAL 135 HB -0.11 0.10 0.09 -0.04 2.12 2.16 3gqpA1 VAL 135 HG13 -0.08 0.00 -0.17 -0.04 0.97 0.69 3gqpA1 VAL 135 HG23 -0.07 0.04 -0.10 -0.04 0.95 0.79 3gqpA1 LEU 136 H -0.22 0.53 -0.18 -0.55 8.37 7.95 3gqpA1 LEU 136 HA -0.17 -0.08 0.33 -0.75 4.35 3.69 3gqpA1 LEU 136 HB2 -0.55 0.12 0.03 -0.04 1.64 1.20 3gqpA1 LEU 136 HB3 -0.28 -0.07 -0.02 -0.04 1.64 1.23 3gqpA1 LEU 136 HG -0.18 0.14 -0.00 -0.04 1.64 1.55 3gqpA1 LEU 136 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.66 3gqpA1 LEU 136 HD23 -0.33 -0.03 -0.17 -0.04 0.89 0.32 3gqpA1 THR 137 H -0.30 0.34 -0.54 -0.55 8.28 7.22 3gqpA1 THR 137 HA -0.29 0.12 0.80 -0.75 4.39 4.27 3gqpA1 THR 137 HB 0.23 -0.06 0.20 -0.04 4.32 4.65 3gqpA1 THR 137 HG23 -0.46 0.02 -0.02 -0.04 1.22 0.72 3gqpA1 SER 138 H -0.27 0.21 -0.28 -0.55 8.46 7.57 3gqpA1 SER 138 HA -0.10 0.15 0.32 -0.75 4.49 4.10 3gqpA1 SER 138 HB2 -0.09 -0.09 -0.03 -0.04 3.95 3.71 3gqpA1 SER 138 HB3 -0.11 0.29 0.12 -0.04 3.93 4.18 3gqpA1 LYS 139 H -0.21 0.13 0.07 -0.55 8.42 7.85 3gqpA1 LYS 139 HA -0.05 0.17 0.15 -0.75 4.32 3.83 3gqpA1 LYS 139 HB2 -0.04 -0.03 0.01 -0.04 1.87 1.78 3gqpA1 LYS 139 HB3 -0.09 0.02 0.11 -0.04 1.79 1.79 3gqpA1 LYS 139 HG2 -0.08 0.04 -0.07 -0.04 1.46 1.31 3gqpA1 LYS 139 HG3 -0.09 0.00 -0.05 -0.04 1.46 1.28 3gqpA1 LYS 139 HD2 -0.07 -0.06 0.01 -0.04 1.69 1.53 3gqpA1 LYS 139 HD3 -0.11 0.01 -0.00 -0.04 1.68 1.54 3gqpA1 LYS 139 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.87 3gqpA1 LYS 139 HE3 -0.05 -0.07 -0.19 -0.04 2.99 2.64 3gqpA1 TYR 140 H -0.17 0.21 -0.55 -0.55 8.29 7.23 3gqpA1 TYR 140 HA 0.10 0.32 0.20 -0.75 4.56 4.42 3gqpA1 TYR 140 HB2 0.03 0.00 0.02 -0.04 3.06 3.07 3gqpA1 TYR 140 HB3 0.04 -0.05 -0.00 -0.04 2.98 2.92 3gqpA1 TYR 140 HD2 0.02 0.10 0.05 -0.04 7.15 7.28 3gqpA1 TYR 140 HE2 0.02 -0.01 0.03 -0.04 6.85 6.84 3gqpA1 ARG 141 H 0.13 0.20 -0.53 -0.55 8.46 7.71 3gqpA1 ARG 141 HA 0.15 0.16 0.38 -0.75 4.34 4.27 3gqpA1 ARG 141 HB2 0.08 -0.04 -0.05 -0.04 1.90 1.86 3gqpA1 ARG 141 HB3 0.07 -0.03 0.06 -0.04 1.80 1.85 3gqpA1 ARG 141 HG2 0.10 0.18 0.13 -0.04 1.67 2.04 3gqpA1 ARG 141 HG3 0.12 -0.06 -0.51 -0.04 1.67 1.18 3gqpA1 ARG 141 HD2 0.04 -0.00 -0.03 -0.04 3.22 3.18 3gqpA1 ARG 141 HD3 0.04 -0.05 -0.04 -0.04 3.22 3.13