============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 4 1.000 32.283 -16.642 75.639 -99.200 -91.000 TRP 7 1.040 39.457 -18.201 75.061 -99.200 -91.000 TRP6 7 1.020 38.252 -18.539 73.063 -99.200 -91.000 PHE 23 1.000 48.463 -11.209 79.588 -99.200 -91.000 HIS 37 0.900 57.840 -3.565 72.561 -99.200 -91.000 TRP 39 1.040 55.085 -9.245 75.590 -99.200 -91.000 TRP6 39 1.020 54.191 -9.586 77.755 -99.200 -91.000 TYR 46 0.840 37.645 -12.332 63.244 -99.200 -91.000 TRP 53 1.040 45.908 -0.831 64.636 -99.200 -91.000 TRP6 53 1.020 46.435 1.100 65.874 -99.200 -91.000 PHE 98 1.000 67.558 -0.547 87.795 -99.200 -91.000 PHE 103 1.000 52.119 -0.153 93.607 -99.200 -91.000 HIS 125 0.900 66.481 1.861 82.370 -99.200 -91.000 HIS 132 0.900 48.291 -11.801 99.401 -99.200 -91.000 TYR 137 0.840 50.905 -11.169 83.751 -99.200 -91.000 PHE 150 1.000 50.963 -6.246 75.984 -99.200 -91.000 TRP 166 1.040 67.908 -8.628 89.326 -99.200 -91.000 TRP6 166 1.020 67.085 -6.416 89.490 -99.200 -91.000 HIS 185 0.900 54.643 12.960 107.294 -99.200 -91.000 PHE 191 1.000 63.044 19.993 96.594 -99.200 -91.000 PHE 193 1.000 68.659 9.696 95.946 -99.200 -91.000 PHE 195 1.000 65.323 10.494 92.506 -99.200 -91.000 TRP 214 1.040 60.305 -4.019 100.415 -99.200 -91.000 TRP6 214 1.020 62.300 -4.636 99.315 -99.200 -91.000 TYR 220 0.840 71.148 7.873 100.136 -99.200 -91.000 TYR 244 0.840 59.079 16.543 86.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7pB1 ASN 19 HA -0.02 -0.11 0.23 -0.75 4.76 4.10 1x7pB1 ASN 19 HB2 0.21 -0.08 -0.12 -0.04 2.88 2.84 1x7pB1 ASN 19 HB3 -0.10 -0.01 0.04 -0.04 2.79 2.67 1x7pB1 ASN 19 HD21 -0.14 0.03 -0.00 -0.04 7.03 6.87 1x7pB1 ASN 19 HD22 -0.29 -0.03 0.01 -0.04 7.74 7.39 1x7pB1 ALA 20 H -0.04 -0.10 0.15 -0.55 8.40 7.85 1x7pB1 ALA 20 HA -0.04 0.25 0.78 -0.75 4.34 4.58 1x7pB1 ALA 20 HB3 -0.06 0.04 0.00 -0.04 1.41 1.35 1x7pB1 ARG 21 H -0.20 0.19 0.18 -0.55 8.46 8.07 1x7pB1 ARG 21 HA -0.44 0.17 0.58 -0.75 4.34 3.90 1x7pB1 ARG 21 HB2 -0.38 -0.02 0.12 -0.04 1.90 1.57 1x7pB1 ARG 21 HB3 -0.97 0.07 -0.01 -0.04 1.80 0.86 1x7pB1 ARG 21 HG2 -0.27 0.04 0.05 -0.04 1.67 1.45 1x7pB1 ARG 21 HG3 -0.18 -0.01 0.03 -0.04 1.67 1.47 1x7pB1 ARG 21 HD2 -0.07 0.05 -0.00 -0.04 3.22 3.15 1x7pB1 ARG 21 HD3 -0.09 -0.00 0.00 -0.04 3.22 3.09 1x7pB1 PHE 22 H -0.18 -0.06 -0.15 -0.55 8.34 7.39 1x7pB1 PHE 22 HA -0.04 0.16 0.54 -0.75 4.62 4.52 1x7pB1 PHE 22 HB2 0.03 0.03 0.05 -0.04 3.15 3.21 1x7pB1 PHE 22 HB3 -0.06 -0.04 -0.07 -0.04 3.06 2.85 1x7pB1 PHE 22 HD2 0.22 0.00 -0.14 -0.04 7.28 7.32 1x7pB1 PHE 22 HE2 0.08 0.07 -0.11 -0.04 7.38 7.38 1x7pB1 PHE 22 HZ 0.06 0.15 -0.00 -0.04 7.32 7.48 1x7pB1 GLN 23 H -0.06 0.17 -0.43 -0.55 8.47 7.59 1x7pB1 GLN 23 HA -0.20 0.07 0.42 -0.75 4.36 3.90 1x7pB1 GLN 23 HB2 -0.05 0.15 0.07 -0.04 2.15 2.27 1x7pB1 GLN 23 HB3 -0.06 0.01 -0.01 -0.04 2.02 1.93 1x7pB1 GLN 23 HG2 0.01 0.02 -0.00 -0.04 2.40 2.38 1x7pB1 GLN 23 HG3 0.03 -0.03 -0.05 -0.04 2.39 2.30 1x7pB1 GLN 23 HE21 0.04 0.19 0.06 -0.04 6.97 7.21 1x7pB1 GLN 23 HE22 0.02 -0.06 0.02 -0.04 7.69 7.62 1x7pB1 GLN 24 H -0.32 0.17 -0.49 -0.55 8.47 7.28 1x7pB1 GLN 24 HA -0.10 0.11 0.64 -0.75 4.36 4.26 1x7pB1 GLN 24 HB2 -0.28 -0.02 0.11 -0.04 2.15 1.92 1x7pB1 GLN 24 HB3 -0.30 0.09 -0.05 -0.04 2.02 1.71 1x7pB1 GLN 24 HG2 -0.08 -0.02 0.01 -0.04 2.40 2.28 1x7pB1 GLN 24 HG3 -0.10 0.01 -0.01 -0.04 2.39 2.25 1x7pB1 GLN 24 HE21 0.06 0.05 -0.12 -0.04 6.97 6.92 1x7pB1 GLN 24 HE22 0.01 0.01 -0.15 -0.04 7.69 7.51 1x7pB1 TRP 25 H -0.28 0.28 -0.23 -0.55 7.97 7.19 1x7pB1 TRP 25 HA -0.07 0.09 0.48 -0.75 4.62 4.37 1x7pB1 TRP 25 HB2 -0.23 0.16 0.13 -0.04 3.23 3.24 1x7pB1 TRP 25 HB3 -0.11 -0.02 -0.01 -0.04 3.23 3.06 1x7pB1 TRP 25 HD1 -0.03 0.02 -0.14 -0.04 7.22 7.03 1x7pB1 TRP 25 HE1 -0.00 0.01 -0.09 -0.04 10.20 10.07 1x7pB1 TRP 25 HE3 0.19 0.01 -0.02 -0.04 7.59 7.73 1x7pB1 TRP 25 HZ2 0.02 0.03 -0.10 -0.04 7.44 7.34 1x7pB1 TRP 25 HZ3 0.13 -0.03 -0.12 -0.04 7.13 7.07 1x7pB1 TRP 25 HH2 0.03 -0.00 -0.12 -0.04 7.19 7.06 1x7pB1 GLN 26 H -0.16 0.20 -0.36 -0.55 8.47 7.60 1x7pB1 GLN 26 HA -0.11 0.12 0.42 -0.75 4.36 4.03 1x7pB1 GLN 26 HB2 -0.45 0.09 0.06 -0.04 2.15 1.81 1x7pB1 GLN 26 HB3 -0.14 0.06 -0.02 -0.04 2.02 1.88 1x7pB1 GLN 26 HG2 -0.06 -0.05 0.00 -0.04 2.40 2.25 1x7pB1 GLN 26 HG3 -0.15 0.07 0.02 -0.04 2.39 2.29 1x7pB1 GLN 26 HE21 0.22 -0.03 -0.06 -0.04 6.97 7.06 1x7pB1 GLN 26 HE22 -0.00 0.07 -0.05 -0.04 7.69 7.66 1x7pB1 ALA 27 H -0.05 0.25 -0.40 -0.55 8.40 7.66 1x7pB1 ALA 27 HA -0.01 -0.02 0.49 -0.75 4.34 4.04 1x7pB1 ALA 27 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1x7pB1 LEU 28 H 0.04 0.18 -0.56 -0.55 8.37 7.49 1x7pB1 LEU 28 HA 0.06 0.07 0.54 -0.75 4.35 4.27 1x7pB1 LEU 28 HB2 0.09 0.12 0.04 -0.04 1.64 1.85 1x7pB1 LEU 28 HB3 0.11 -0.06 0.10 -0.04 1.64 1.75 1x7pB1 LEU 28 HG 0.11 0.31 0.08 -0.04 1.64 2.10 1x7pB1 LEU 28 HD13 0.17 -0.03 -0.17 -0.04 0.93 0.86 1x7pB1 LEU 28 HD23 0.08 0.01 -0.14 -0.04 0.89 0.80 1x7pB1 LEU 29 H 0.02 0.16 -0.27 -0.55 8.37 7.74 1x7pB1 LEU 29 HA 0.04 -0.01 0.65 -0.75 4.35 4.28 1x7pB1 LEU 29 HB2 0.00 0.18 0.22 -0.04 1.64 1.99 1x7pB1 LEU 29 HB3 0.01 -0.09 0.00 -0.04 1.64 1.53 1x7pB1 LEU 29 HG 0.01 0.06 0.06 -0.04 1.64 1.72 1x7pB1 LEU 29 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 1x7pB1 LEU 29 HD23 0.02 -0.03 0.06 -0.04 0.89 0.90 1x7pB1 GLY 30 H 0.01 0.26 -0.04 -0.55 8.43 8.11 1x7pB1 GLY 30 HA2 0.01 -0.01 0.49 -0.51 4.01 3.99 1x7pB1 GLY 30 HA3 0.01 -0.06 0.36 -0.51 4.01 3.81 1x7pB1 ASN 31 H 0.01 0.01 0.15 -0.55 8.53 8.15 1x7pB1 ASN 31 HA 0.01 -0.03 0.33 -0.75 4.76 4.33 1x7pB1 ASN 31 HB2 0.01 -0.14 0.15 -0.04 2.88 2.87 1x7pB1 ASN 31 HB3 0.01 0.04 0.19 -0.04 2.79 3.00 1x7pB1 ASN 31 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 1x7pB1 ASN 31 HD22 0.01 0.01 0.07 -0.04 7.74 7.79 1x7pB1 ARG 32 H 0.02 0.08 0.17 -0.55 8.46 8.18 1x7pB1 ARG 32 HA 0.04 0.28 0.57 -0.75 4.34 4.47 1x7pB1 ARG 32 HB2 0.03 0.03 0.11 -0.04 1.90 2.03 1x7pB1 ARG 32 HB3 0.02 -0.01 0.11 -0.04 1.80 1.88 1x7pB1 ARG 32 HG2 0.02 -0.11 0.05 -0.04 1.67 1.58 1x7pB1 ARG 32 HG3 0.02 0.05 -0.21 -0.04 1.67 1.49 1x7pB1 ARG 32 HD2 -0.01 -0.05 0.07 -0.04 3.22 3.19 1x7pB1 ARG 32 HD3 -0.00 0.02 0.03 -0.04 3.22 3.22 1x7pB1 ASN 33 H 0.02 0.04 -0.14 -0.55 8.53 7.90 1x7pB1 ASN 33 HA 0.02 0.11 0.51 -0.75 4.76 4.65 1x7pB1 ASN 33 HB2 0.01 -0.04 0.11 -0.04 2.88 2.93 1x7pB1 ASN 33 HB3 0.01 0.07 0.00 -0.04 2.79 2.84 1x7pB1 ASN 33 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1x7pB1 ASN 33 HD22 0.01 0.04 0.02 -0.04 7.74 7.77 1x7pB1 LYS 34 H 0.02 0.16 -0.13 -0.55 8.42 7.91 1x7pB1 LYS 34 HA 0.02 0.04 0.39 -0.75 4.32 4.01 1x7pB1 LYS 34 HB2 0.02 0.25 -0.02 -0.04 1.87 2.07 1x7pB1 LYS 34 HB3 0.02 0.03 -0.06 -0.04 1.79 1.73 1x7pB1 LYS 34 HG2 0.01 -0.06 -0.03 -0.04 1.46 1.34 1x7pB1 LYS 34 HG3 0.01 -0.00 0.00 -0.04 1.46 1.43 1x7pB1 LYS 34 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 1x7pB1 LYS 34 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1x7pB1 LYS 34 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1x7pB1 LYS 34 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1x7pB1 ARG 35 H 0.04 0.20 -0.23 -0.55 8.46 7.92 1x7pB1 ARG 35 HA 0.06 0.14 0.52 -0.75 4.34 4.32 1x7pB1 ARG 35 HB2 0.06 -0.07 0.17 -0.04 1.90 2.01 1x7pB1 ARG 35 HB3 0.06 -0.03 -0.02 -0.04 1.80 1.77 1x7pB1 ARG 35 HG2 0.11 0.00 0.23 -0.04 1.67 1.97 1x7pB1 ARG 35 HG3 0.07 0.22 0.20 -0.04 1.67 2.12 1x7pB1 ARG 35 HD2 0.17 -0.08 0.04 -0.04 3.22 3.31 1x7pB1 ARG 35 HD3 0.13 0.22 0.15 -0.04 3.22 3.69 1x7pB1 THR 36 H 0.03 0.40 -0.25 -0.55 8.28 7.91 1x7pB1 THR 36 HA 0.01 0.05 0.47 -0.75 4.39 4.17 1x7pB1 THR 36 HB 0.02 0.15 0.22 -0.04 4.32 4.67 1x7pB1 THR 36 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1x7pB1 ARG 37 H 0.02 0.33 -0.07 -0.55 8.46 8.19 1x7pB1 ARG 37 HA 0.01 0.06 0.47 -0.75 4.34 4.12 1x7pB1 ARG 37 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 1x7pB1 ARG 37 HB3 0.01 0.03 0.13 -0.04 1.80 1.94 1x7pB1 ARG 37 HG2 0.01 0.01 -0.16 -0.04 1.67 1.49 1x7pB1 ARG 37 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 1x7pB1 ARG 37 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 1x7pB1 ARG 37 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1x7pB1 ALA 38 H 0.03 0.44 -0.13 -0.55 8.40 8.19 1x7pB1 ALA 38 HA 0.02 0.06 0.53 -0.75 4.34 4.19 1x7pB1 ALA 38 HB3 0.05 -0.01 0.05 -0.04 1.41 1.45 1x7pB1 GLY 39 H 0.02 0.16 -0.50 -0.55 8.43 7.57 1x7pB1 GLY 39 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 1x7pB1 GLY 39 HA3 0.01 0.03 0.49 -0.51 4.01 4.03 1x7pB1 GLU 40 H 0.06 0.40 0.07 -0.55 8.60 8.59 1x7pB1 GLU 40 HA 0.21 0.10 0.66 -0.75 4.29 4.51 1x7pB1 GLU 40 HB2 0.05 0.01 -0.03 -0.04 2.09 2.08 1x7pB1 GLU 40 HB3 0.07 0.16 -0.35 -0.04 1.99 1.83 1x7pB1 GLU 40 HG2 0.09 -0.05 -0.20 -0.04 2.34 2.14 1x7pB1 GLU 40 HG3 0.10 -0.07 -0.29 -0.04 2.34 2.04 1x7pB1 PHE 41 H -0.03 0.45 0.33 -0.55 8.34 8.53 1x7pB1 PHE 41 HA 0.04 0.13 0.85 -0.75 4.62 4.89 1x7pB1 PHE 41 HB2 0.08 0.07 0.13 -0.04 3.15 3.39 1x7pB1 PHE 41 HB3 -0.00 0.01 -0.22 -0.04 3.06 2.80 1x7pB1 PHE 41 HD2 0.03 0.02 -0.13 -0.04 7.28 7.16 1x7pB1 PHE 41 HE2 0.25 0.03 -0.31 -0.04 7.38 7.31 1x7pB1 PHE 41 HZ 0.45 0.05 -0.18 -0.04 7.32 7.60 1x7pB1 LEU 42 H 0.18 0.21 0.17 -0.55 8.37 8.39 1x7pB1 LEU 42 HA -0.13 0.28 0.82 -0.75 4.35 4.57 1x7pB1 LEU 42 HB2 0.05 0.03 0.08 -0.04 1.64 1.76 1x7pB1 LEU 42 HB3 0.00 -0.04 -0.07 -0.04 1.64 1.48 1x7pB1 LEU 42 HG -0.10 -0.03 -0.08 -0.04 1.64 1.38 1x7pB1 LEU 42 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 1x7pB1 LEU 42 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 1x7pB1 VAL 43 H -0.12 0.45 0.34 -0.55 8.24 8.36 1x7pB1 VAL 43 HA 0.04 0.10 0.80 -0.75 4.13 4.33 1x7pB1 VAL 43 HB -0.13 -0.03 0.06 -0.04 2.12 1.99 1x7pB1 VAL 43 HG13 0.09 0.00 -0.25 -0.04 0.97 0.77 1x7pB1 VAL 43 HG23 -0.08 0.04 -0.28 -0.04 0.95 0.59 1x7pB1 MET 44 H -0.01 0.21 0.17 -0.55 8.47 8.28 1x7pB1 MET 44 HA -0.07 0.23 1.20 -0.75 4.52 5.13 1x7pB1 MET 44 HB2 -0.05 -0.05 0.10 -0.04 2.15 2.11 1x7pB1 MET 44 HB3 -0.04 0.04 0.02 -0.04 2.03 2.01 1x7pB1 MET 44 HG2 -0.02 -0.03 0.14 -0.04 2.63 2.68 1x7pB1 MET 44 HG3 -0.03 -0.01 0.01 -0.04 2.56 2.49 1x7pB1 MET 44 HE3 -0.01 0.01 0.05 -0.04 2.10 2.11 1x7pB1 GLY 45 H -0.10 0.42 0.19 -0.55 8.43 8.40 1x7pB1 GLY 45 HA2 -0.15 -0.11 0.44 -0.51 4.01 3.68 1x7pB1 GLY 45 HA3 -0.14 0.23 0.75 -0.51 4.01 4.34 1x7pB1 VAL 46 H -0.32 0.08 0.14 -0.55 8.24 7.59 1x7pB1 VAL 46 HA -0.33 0.12 0.34 -0.75 4.13 3.51 1x7pB1 VAL 46 HB -1.20 0.12 -0.09 -0.04 2.12 0.90 1x7pB1 VAL 46 HG13 -0.21 -0.04 -0.01 -0.04 0.97 0.67 1x7pB1 VAL 46 HG23 -1.12 0.00 0.02 -0.04 0.95 -0.19 1x7pB1 ARG 47 H -0.61 0.01 -0.21 -0.55 8.46 7.10 1x7pB1 ARG 47 HA -0.37 0.08 0.25 -0.75 4.34 3.55 1x7pB1 ARG 47 HB2 -0.53 -0.09 0.07 -0.04 1.90 1.30 1x7pB1 ARG 47 HB3 -0.18 0.09 0.04 -0.04 1.80 1.70 1x7pB1 ARG 47 HG2 0.14 0.01 -0.04 -0.04 1.67 1.74 1x7pB1 ARG 47 HG3 0.26 -0.03 -0.01 -0.04 1.67 1.85 1x7pB1 ARG 47 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 1x7pB1 ARG 47 HD3 0.04 0.11 -0.10 -0.04 3.22 3.23 1x7pB1 PRO 48 HA 0.10 0.08 0.47 -0.51 4.44 4.58 1x7pB1 PRO 48 HB2 0.00 0.06 -0.15 -0.04 2.28 2.15 1x7pB1 PRO 48 HB3 0.13 -0.03 -0.01 -0.04 2.02 2.07 1x7pB1 PRO 48 HG2 -0.05 0.32 0.17 -0.04 2.03 2.43 1x7pB1 PRO 48 HG3 -0.03 0.02 -0.05 -0.04 2.03 1.94 1x7pB1 PRO 48 HD2 -0.18 -0.11 -0.16 -0.04 3.68 3.19 1x7pB1 PRO 48 HD3 -0.14 0.06 0.05 -0.04 3.65 3.59 1x7pB1 ILE 49 H -0.13 0.50 -0.35 -0.55 8.25 7.73 1x7pB1 ILE 49 HA -0.23 0.05 0.24 -0.75 4.18 3.48 1x7pB1 ILE 49 HB -0.11 0.05 -0.04 -0.04 1.89 1.74 1x7pB1 ILE 49 HG12 -0.14 0.37 -0.19 -0.04 1.49 1.49 1x7pB1 ILE 49 HG13 -0.11 -0.09 -0.23 -0.04 1.21 0.74 1x7pB1 ILE 49 HG23 -0.11 0.00 -0.13 -0.04 0.93 0.65 1x7pB1 ILE 49 HD13 -0.12 0.00 -0.23 -0.04 0.88 0.49 1x7pB1 SER 50 H -0.04 0.45 -0.24 -0.55 8.46 8.08 1x7pB1 SER 50 HA 0.05 0.03 0.34 -0.75 4.49 4.16 1x7pB1 SER 50 HB2 0.31 0.08 0.08 -0.04 3.95 4.37 1x7pB1 SER 50 HB3 0.26 -0.02 0.01 -0.04 3.93 4.13 1x7pB1 LEU 51 H 0.04 0.42 -0.16 -0.55 8.37 8.13 1x7pB1 LEU 51 HA 0.17 0.04 0.47 -0.75 4.35 4.28 1x7pB1 LEU 51 HB2 0.16 0.09 0.17 -0.04 1.64 2.01 1x7pB1 LEU 51 HB3 0.18 0.04 0.01 -0.04 1.64 1.83 1x7pB1 LEU 51 HG 0.14 0.03 0.03 -0.04 1.64 1.80 1x7pB1 LEU 51 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.92 1x7pB1 LEU 51 HD23 0.18 -0.00 -0.03 -0.04 0.89 0.99 1x7pB1 ALA 52 H -0.41 0.36 -0.27 -0.55 8.40 7.53 1x7pB1 ALA 52 HA -0.81 0.06 0.35 -0.75 4.34 3.18 1x7pB1 ALA 52 HB3 -1.06 0.03 0.01 -0.04 1.41 0.34 1x7pB1 VAL 53 H -0.10 0.36 -0.23 -0.55 8.24 7.73 1x7pB1 VAL 53 HA 0.02 0.14 0.40 -0.75 4.13 3.93 1x7pB1 VAL 53 HB 0.01 0.08 0.14 -0.04 2.12 2.30 1x7pB1 VAL 53 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 1x7pB1 VAL 53 HG23 -0.03 0.04 -0.03 -0.04 0.95 0.89 1x7pB1 GLU 54 H 0.04 0.43 -0.21 -0.55 8.60 8.32 1x7pB1 GLU 54 HA 0.00 0.00 0.34 -0.75 4.29 3.88 1x7pB1 GLU 54 HB2 0.04 0.01 0.11 -0.04 2.09 2.20 1x7pB1 GLU 54 HB3 0.08 0.08 0.13 -0.04 1.99 2.24 1x7pB1 GLU 54 HG2 -0.17 0.03 -0.01 -0.04 2.34 2.15 1x7pB1 GLU 54 HG3 -0.03 -0.07 0.03 -0.04 2.34 2.22 1x7pB1 HIS 55 H 0.22 0.32 -0.39 -0.55 8.41 8.02 1x7pB1 HIS 55 HA 0.16 0.13 0.75 -0.75 4.63 4.92 1x7pB1 HIS 55 HB2 0.25 0.03 0.06 -0.04 3.26 3.56 1x7pB1 HIS 55 HB3 0.40 0.08 0.20 -0.04 3.20 3.84 1x7pB1 HIS 55 HD2 0.10 0.07 -0.02 -0.04 6.97 7.07 1x7pB1 HIS 55 HE1 0.10 -0.00 0.01 -0.04 7.75 7.82 1x7pB1 GLY 56 H 0.16 0.31 -0.52 -0.55 8.43 7.83 1x7pB1 GLY 56 HA2 0.10 -0.01 0.23 -0.51 4.01 3.82 1x7pB1 GLY 56 HA3 0.11 0.01 0.22 -0.51 4.01 3.85 1x7pB1 TRP 57 H 0.52 0.34 -0.23 -0.55 7.97 8.05 1x7pB1 TRP 57 HA 0.05 0.09 0.60 -0.75 4.62 4.61 1x7pB1 TRP 57 HB2 -0.11 0.02 0.09 -0.04 3.23 3.20 1x7pB1 TRP 57 HB3 0.01 -0.01 -0.01 -0.04 3.23 3.18 1x7pB1 TRP 57 HD1 0.16 0.08 -0.22 -0.04 7.22 7.19 1x7pB1 TRP 57 HE1 0.22 0.28 0.08 -0.04 10.20 10.73 1x7pB1 TRP 57 HE3 0.34 0.07 -0.06 -0.04 7.59 7.90 1x7pB1 TRP 57 HZ2 0.18 0.11 -0.03 -0.04 7.44 7.66 1x7pB1 TRP 57 HZ3 0.53 -0.09 -0.06 -0.04 7.13 7.47 1x7pB1 TRP 57 HH2 0.25 -0.06 -0.05 -0.04 7.19 7.29 1x7pB1 PRO 58 HA 0.05 0.07 0.47 -0.51 4.44 4.53 1x7pB1 PRO 58 HB2 0.04 -0.10 0.01 -0.04 2.28 2.19 1x7pB1 PRO 58 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 1x7pB1 PRO 58 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 1x7pB1 PRO 58 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 1x7pB1 PRO 58 HD2 0.08 0.14 0.26 -0.04 3.68 4.12 1x7pB1 PRO 58 HD3 -0.02 0.28 0.35 -0.04 3.65 4.21 1x7pB1 VAL 59 H 0.02 0.22 0.07 -0.55 8.24 7.99 1x7pB1 VAL 59 HA -0.03 0.18 0.91 -0.75 4.13 4.44 1x7pB1 VAL 59 HB -0.02 -0.01 0.07 -0.04 2.12 2.12 1x7pB1 VAL 59 HG13 -0.06 -0.02 -0.19 -0.04 0.97 0.66 1x7pB1 VAL 59 HG23 -0.06 0.04 -0.23 -0.04 0.95 0.66 1x7pB1 ARG 60 H -0.01 0.28 0.11 -0.55 8.46 8.28 1x7pB1 ARG 60 HA 0.02 0.08 0.53 -0.75 4.34 4.22 1x7pB1 ARG 60 HB2 0.04 -0.00 0.01 -0.04 1.90 1.91 1x7pB1 ARG 60 HB3 0.05 -0.04 0.05 -0.04 1.80 1.82 1x7pB1 ARG 60 HG2 0.04 0.01 -0.02 -0.04 1.67 1.66 1x7pB1 ARG 60 HG3 0.03 -0.01 -0.06 -0.04 1.67 1.58 1x7pB1 ARG 60 HD2 0.02 -0.03 -0.12 -0.04 3.22 3.05 1x7pB1 ARG 60 HD3 0.03 -0.02 -0.17 -0.04 3.22 3.02 1x7pB1 THR 61 H -0.05 0.35 0.07 -0.55 8.28 8.09 1x7pB1 THR 61 HA -0.01 0.31 0.87 -0.75 4.39 4.81 1x7pB1 THR 61 HB -0.18 -0.11 -0.00 -0.04 4.32 3.98 1x7pB1 THR 61 HG23 -0.10 -0.01 -0.11 -0.04 1.22 0.96 1x7pB1 LEU 62 H -0.06 0.42 0.21 -0.55 8.37 8.40 1x7pB1 LEU 62 HA -0.11 0.13 1.02 -0.75 4.35 4.64 1x7pB1 LEU 62 HB2 -0.03 0.06 -0.22 -0.04 1.64 1.41 1x7pB1 LEU 62 HB3 0.03 -0.05 0.15 -0.04 1.64 1.73 1x7pB1 LEU 62 HG 0.00 -0.08 -0.15 -0.04 1.64 1.38 1x7pB1 LEU 62 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 1x7pB1 LEU 62 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.73 1x7pB1 LEU 63 H -0.16 0.81 0.38 -0.55 8.37 8.85 1x7pB1 LEU 63 HA -0.14 0.30 0.85 -0.75 4.35 4.60 1x7pB1 LEU 63 HB2 -0.19 -0.06 0.06 -0.04 1.64 1.41 1x7pB1 LEU 63 HB3 -0.19 -0.03 -0.01 -0.04 1.64 1.37 1x7pB1 LEU 63 HG -0.51 0.03 -0.10 -0.04 1.64 1.02 1x7pB1 LEU 63 HD13 -0.77 -0.01 -0.14 -0.04 0.93 -0.03 1x7pB1 LEU 63 HD23 -0.75 -0.00 -0.21 -0.04 0.89 -0.11 1x7pB1 TYR 64 H -0.28 0.43 0.31 -0.55 8.29 8.19 1x7pB1 TYR 64 HA -0.05 0.18 0.83 -0.75 4.56 4.76 1x7pB1 TYR 64 HB2 -0.03 -0.06 0.04 -0.04 3.06 2.97 1x7pB1 TYR 64 HB3 -0.05 0.13 -0.28 -0.04 2.98 2.74 1x7pB1 TYR 64 HD2 -0.02 -0.04 -0.27 -0.04 7.15 6.78 1x7pB1 TYR 64 HE2 -0.01 0.02 -0.21 -0.04 6.85 6.62 1x7pB1 ASP 65 H 0.09 0.54 0.14 -0.55 8.40 8.63 1x7pB1 ASP 65 HA -0.01 0.22 0.21 -0.75 4.63 4.30 1x7pB1 ASP 65 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 1x7pB1 ASP 65 HB3 0.06 -0.07 0.13 -0.04 2.70 2.77 1x7pB1 ARG 68 HA 0.04 -0.15 0.14 -0.75 4.34 3.62 1x7pB1 ARG 68 HB2 0.01 -0.02 0.05 -0.04 1.90 1.91 1x7pB1 ARG 68 HB3 0.02 0.07 -0.09 -0.04 1.80 1.76 1x7pB1 ARG 68 HG2 0.03 -0.09 0.05 -0.04 1.67 1.62 1x7pB1 ARG 68 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 1x7pB1 ARG 68 HD2 0.02 0.06 -0.00 -0.04 3.22 3.26 1x7pB1 ARG 68 HD3 0.03 -0.03 0.06 -0.04 3.22 3.24 1x7pB1 GLU 69 H 0.02 0.16 0.07 -0.55 8.60 8.30 1x7pB1 GLU 69 HA 0.01 0.07 0.37 -0.75 4.29 3.99 1x7pB1 GLU 69 HB2 0.01 -0.04 0.01 -0.04 2.09 2.04 1x7pB1 GLU 69 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 1x7pB1 GLU 69 HG2 0.01 0.09 0.10 -0.04 2.34 2.49 1x7pB1 GLU 69 HG3 0.02 -0.05 0.12 -0.04 2.34 2.38 1x7pB1 LEU 70 H 0.02 -0.03 -0.03 -0.55 8.37 7.78 1x7pB1 LEU 70 HA 0.02 -0.19 0.39 -0.75 4.35 3.82 1x7pB1 LEU 70 HB2 0.02 0.28 -0.24 -0.04 1.64 1.66 1x7pB1 LEU 70 HB3 0.00 0.07 0.06 -0.04 1.64 1.73 1x7pB1 LEU 70 HG -0.02 -0.04 -0.07 -0.04 1.64 1.47 1x7pB1 LEU 70 HD13 0.08 -0.04 -0.09 -0.04 0.93 0.84 1x7pB1 LEU 70 HD23 -0.03 0.03 -0.09 -0.04 0.89 0.75 1x7pB1 SER 71 H 0.02 -0.03 0.11 -0.55 8.46 8.01 1x7pB1 SER 71 HA 0.04 0.21 0.43 -0.75 4.49 4.42 1x7pB1 SER 71 HB2 0.08 -0.28 0.09 -0.04 3.95 3.80 1x7pB1 SER 71 HB3 0.11 -0.03 0.20 -0.04 3.93 4.16 1x7pB1 LYS 72 H 0.08 0.17 0.18 -0.55 8.42 8.29 1x7pB1 LYS 72 HA 0.04 0.20 0.60 -0.75 4.32 4.40 1x7pB1 LYS 72 HB2 0.05 -0.05 0.14 -0.04 1.87 1.97 1x7pB1 LYS 72 HB3 0.01 0.09 0.05 -0.04 1.79 1.89 1x7pB1 LYS 72 HG2 0.02 0.03 0.04 -0.04 1.46 1.52 1x7pB1 LYS 72 HG3 0.03 0.00 0.08 -0.04 1.46 1.53 1x7pB1 LYS 72 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 1x7pB1 LYS 72 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1x7pB1 LYS 72 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1x7pB1 LYS 72 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1x7pB1 TRP 73 H 0.26 0.06 0.01 -0.55 7.97 7.75 1x7pB1 TRP 73 HA -0.02 0.18 0.42 -0.75 4.62 4.45 1x7pB1 TRP 73 HB2 -0.01 0.03 0.10 -0.04 3.23 3.31 1x7pB1 TRP 73 HB3 -0.02 -0.12 0.03 -0.04 3.23 3.08 1x7pB1 TRP 73 HD1 -0.03 -0.02 -0.08 -0.04 7.22 7.05 1x7pB1 TRP 73 HE1 -0.02 0.11 -0.10 -0.04 10.20 10.15 1x7pB1 TRP 73 HE3 -0.01 -0.05 -0.00 -0.04 7.59 7.49 1x7pB1 TRP 73 HZ2 -0.00 0.11 -0.07 -0.04 7.44 7.43 1x7pB1 TRP 73 HZ3 -0.00 0.03 -0.02 -0.04 7.13 7.10 1x7pB1 TRP 73 HH2 0.00 0.08 -0.03 -0.04 7.19 7.19 1x7pB1 ALA 74 H 0.14 -0.04 -0.28 -0.55 8.40 7.69 1x7pB1 ALA 74 HA 0.02 0.11 0.40 -0.75 4.34 4.12 1x7pB1 ALA 74 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1x7pB1 ARG 75 H 0.04 0.37 -0.33 -0.55 8.46 7.98 1x7pB1 ARG 75 HA -0.06 0.03 0.43 -0.75 4.34 3.98 1x7pB1 ARG 75 HB2 0.02 0.11 0.18 -0.04 1.90 2.17 1x7pB1 ARG 75 HB3 -0.01 0.02 -0.05 -0.04 1.80 1.72 1x7pB1 ARG 75 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.60 1x7pB1 ARG 75 HG3 -0.03 -0.09 0.00 -0.04 1.67 1.51 1x7pB1 ARG 75 HD2 0.00 0.11 -0.05 -0.04 3.22 3.25 1x7pB1 ARG 75 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.14 1x7pB1 GLU 76 H 0.05 0.49 -0.12 -0.55 8.60 8.47 1x7pB1 GLU 76 HA -0.00 0.04 0.32 -0.75 4.29 3.89 1x7pB1 GLU 76 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 1x7pB1 GLU 76 HB3 0.05 0.05 0.06 -0.04 1.99 2.10 1x7pB1 GLU 76 HG2 -0.07 -0.03 -0.05 -0.04 2.34 2.14 1x7pB1 GLU 76 HG3 -0.01 0.03 -0.14 -0.04 2.34 2.18 1x7pB1 LEU 77 H 0.09 0.27 -0.49 -0.55 8.37 7.70 1x7pB1 LEU 77 HA 0.06 0.04 0.39 -0.75 4.35 4.09 1x7pB1 LEU 77 HB2 0.06 0.02 0.17 -0.04 1.64 1.86 1x7pB1 LEU 77 HB3 -0.01 0.01 -0.09 -0.04 1.64 1.51 1x7pB1 LEU 77 HG 0.17 -0.01 -0.03 -0.04 1.64 1.72 1x7pB1 LEU 77 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.72 1x7pB1 LEU 77 HD23 0.05 0.01 -0.06 -0.04 0.89 0.86 1x7pB1 LEU 78 H -0.05 0.36 -0.17 -0.55 8.37 7.97 1x7pB1 LEU 78 HA -0.08 0.06 0.39 -0.75 4.35 3.97 1x7pB1 LEU 78 HB2 -0.14 0.14 0.20 -0.04 1.64 1.80 1x7pB1 LEU 78 HB3 -0.15 -0.02 -0.01 -0.04 1.64 1.42 1x7pB1 LEU 78 HG -0.53 -0.03 -0.02 -0.04 1.64 1.02 1x7pB1 LEU 78 HD13 -0.19 0.00 -0.08 -0.04 0.93 0.62 1x7pB1 LEU 78 HD23 -0.41 0.00 -0.06 -0.04 0.89 0.38 1x7pB1 ARG 79 H -0.03 0.33 -0.19 -0.55 8.46 8.02 1x7pB1 ARG 79 HA -0.02 0.13 0.38 -0.75 4.34 4.08 1x7pB1 ARG 79 HB2 -0.02 -0.02 0.15 -0.04 1.90 1.98 1x7pB1 ARG 79 HB3 -0.03 -0.06 0.02 -0.04 1.80 1.69 1x7pB1 ARG 79 HG2 -0.03 0.09 -0.02 -0.04 1.67 1.68 1x7pB1 ARG 79 HG3 -0.02 0.11 -0.06 -0.04 1.67 1.66 1x7pB1 ARG 79 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.14 1x7pB1 ARG 79 HD3 -0.02 -0.06 -0.06 -0.04 3.22 3.05 1x7pB1 THR 80 H -0.01 0.21 -0.77 -0.55 8.28 7.16 1x7pB1 THR 80 HA -0.00 0.10 0.81 -0.75 4.39 4.55 1x7pB1 THR 80 HB 0.01 0.21 0.07 -0.04 4.32 4.57 1x7pB1 THR 80 HG23 0.01 -0.03 -0.16 -0.04 1.22 1.00 1x7pB1 VAL 81 H -0.00 0.51 0.11 -0.55 8.24 8.32 1x7pB1 VAL 81 HA 0.00 0.07 0.68 -0.75 4.13 4.13 1x7pB1 VAL 81 HB -0.01 0.07 0.18 -0.04 2.12 2.31 1x7pB1 VAL 81 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.72 1x7pB1 VAL 81 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 1x7pB1 ARG 82 H 0.00 0.21 0.09 -0.55 8.46 8.21 1x7pB1 ARG 82 HA 0.01 0.14 0.54 -0.75 4.34 4.27 1x7pB1 ARG 82 HB2 0.01 0.00 0.18 -0.04 1.90 2.05 1x7pB1 ARG 82 HB3 0.01 -0.04 0.08 -0.04 1.80 1.80 1x7pB1 ARG 82 HG2 0.00 0.11 -0.23 -0.04 1.67 1.51 1x7pB1 ARG 82 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.56 1x7pB1 ARG 82 HD2 0.00 0.09 -0.18 -0.04 3.22 3.09 1x7pB1 ARG 82 HD3 0.00 -0.02 -0.11 -0.04 3.22 3.05 1x7pB1 THR 83 H 0.01 0.44 0.14 -0.55 8.28 8.32 1x7pB1 THR 83 HA 0.02 0.09 0.65 -0.75 4.39 4.39 1x7pB1 THR 83 HB 0.01 -0.00 -0.27 -0.04 4.32 4.01 1x7pB1 THR 83 HG23 -0.00 0.03 -0.36 -0.04 1.22 0.85 1x7pB1 GLU 84 H 0.03 0.26 0.15 -0.55 8.60 8.50 1x7pB1 GLU 84 HA 0.05 -0.01 0.50 -0.75 4.29 4.08 1x7pB1 GLU 84 HB2 0.06 0.04 0.23 -0.04 2.09 2.38 1x7pB1 GLU 84 HB3 0.06 0.04 0.31 -0.04 1.99 2.36 1x7pB1 GLU 84 HG2 0.09 -0.06 -0.16 -0.04 2.34 2.17 1x7pB1 GLU 84 HG3 0.07 0.00 0.05 -0.04 2.34 2.42 1x7pB1 GLN 85 H 0.07 0.16 0.27 -0.55 8.47 8.42 1x7pB1 GLN 85 HA 0.09 0.24 1.06 -0.75 4.36 4.99 1x7pB1 GLN 85 HB2 0.10 -0.02 0.21 -0.04 2.15 2.39 1x7pB1 GLN 85 HB3 0.25 -0.08 -0.00 -0.04 2.02 2.14 1x7pB1 GLN 85 HG2 0.05 -0.04 -0.00 -0.04 2.40 2.37 1x7pB1 GLN 85 HG3 0.04 0.17 -0.24 -0.04 2.39 2.32 1x7pB1 GLN 85 HE21 -0.02 0.52 0.25 -0.04 6.97 7.68 1x7pB1 GLN 85 HE22 -0.00 0.16 0.21 -0.04 7.69 8.01 1x7pB1 ILE 86 H 0.04 0.64 0.29 -0.55 8.25 8.67 1x7pB1 ILE 86 HA -0.01 0.13 0.90 -0.75 4.18 4.44 1x7pB1 ILE 86 HB -0.04 -0.03 0.03 -0.04 1.89 1.80 1x7pB1 ILE 86 HG12 0.11 0.04 -0.15 -0.04 1.49 1.45 1x7pB1 ILE 86 HG13 0.07 -0.09 -0.48 -0.04 1.21 0.68 1x7pB1 ILE 86 HG23 0.08 0.02 -0.12 -0.04 0.93 0.88 1x7pB1 ILE 86 HD13 0.28 -0.01 -0.11 -0.04 0.88 1.00 1x7pB1 ALA 87 H -0.22 0.15 0.20 -0.55 8.40 7.98 1x7pB1 ALA 87 HA -1.07 0.20 0.83 -0.75 4.34 3.55 1x7pB1 ALA 87 HB3 -0.25 -0.01 0.10 -0.04 1.41 1.22 1x7pB1 MET 88 H -0.26 0.45 0.32 -0.55 8.47 8.44 1x7pB1 MET 88 HA -0.09 0.15 0.79 -0.75 4.52 4.62 1x7pB1 MET 88 HB2 -0.07 -0.04 -0.20 -0.04 2.15 1.80 1x7pB1 MET 88 HB3 -0.05 0.00 -0.05 -0.04 2.03 1.89 1x7pB1 MET 88 HG2 -0.06 0.15 -0.59 -0.04 2.63 2.09 1x7pB1 MET 88 HG3 -0.09 -0.06 -0.21 -0.04 2.56 2.15 1x7pB1 MET 88 HE3 0.20 -0.01 -0.05 -0.04 2.10 2.19 1x7pB1 ALA 89 H -0.08 0.14 0.11 -0.55 8.40 8.02 1x7pB1 ALA 89 HA -0.04 0.15 0.59 -0.75 4.34 4.28 1x7pB1 ALA 89 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 1x7pB1 PRO 90 HA -0.00 0.09 0.43 -0.51 4.44 4.45 1x7pB1 PRO 90 HB2 -0.00 0.03 0.03 -0.04 2.28 2.29 1x7pB1 PRO 90 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 1x7pB1 PRO 90 HG2 -0.00 0.09 0.11 -0.04 2.03 2.18 1x7pB1 PRO 90 HG3 -0.00 0.08 0.13 -0.04 2.03 2.20 1x7pB1 PRO 90 HD2 -0.02 0.10 0.25 -0.04 3.68 3.96 1x7pB1 PRO 90 HD3 -0.01 0.15 0.27 -0.04 3.65 4.01 1x7pB1 ASP 91 H -0.02 0.10 -0.17 -0.55 8.40 7.77 1x7pB1 ASP 91 HA 0.00 0.08 0.35 -0.75 4.63 4.31 1x7pB1 ASP 91 HB2 -0.03 -0.08 0.06 -0.04 2.71 2.62 1x7pB1 ASP 91 HB3 -0.03 0.06 -0.07 -0.04 2.70 2.62 1x7pB1 LEU 92 H -0.05 0.15 -0.36 -0.55 8.37 7.56 1x7pB1 LEU 92 HA 0.05 0.08 0.09 -0.75 4.35 3.81 1x7pB1 LEU 92 HB2 -0.15 0.04 -0.02 -0.04 1.64 1.46 1x7pB1 LEU 92 HB3 -0.54 0.02 0.01 -0.04 1.64 1.09 1x7pB1 LEU 92 HG -0.16 -0.10 0.00 -0.04 1.64 1.33 1x7pB1 LEU 92 HD13 -0.42 -0.01 0.01 -0.04 0.93 0.47 1x7pB1 LEU 92 HD23 -0.27 0.02 -0.08 -0.04 0.89 0.52 1x7pB1 LEU 93 H 0.03 0.31 -0.36 -0.55 8.37 7.81 1x7pB1 LEU 93 HA 0.11 0.01 0.17 -0.75 4.35 3.89 1x7pB1 LEU 93 HB2 0.02 0.14 -0.00 -0.04 1.64 1.76 1x7pB1 LEU 93 HB3 0.02 0.02 -0.15 -0.04 1.64 1.49 1x7pB1 LEU 93 HG 0.01 0.01 -0.20 -0.04 1.64 1.41 1x7pB1 LEU 93 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.75 1x7pB1 LEU 93 HD23 -0.00 -0.02 -0.27 -0.04 0.89 0.56 1x7pB1 MET 94 H 0.07 0.22 -0.36 -0.55 8.47 7.86 1x7pB1 MET 94 HA 0.04 0.12 0.69 -0.75 4.52 4.62 1x7pB1 MET 94 HB2 0.06 0.09 0.08 -0.04 2.15 2.33 1x7pB1 MET 94 HB3 0.04 -0.02 0.07 -0.04 2.03 2.08 1x7pB1 MET 94 HG2 0.02 -0.02 0.03 -0.04 2.63 2.62 1x7pB1 MET 94 HG3 0.03 -0.03 0.16 -0.04 2.56 2.68 1x7pB1 MET 94 HE3 0.03 -0.00 0.02 -0.04 2.10 2.11 1x7pB1 PRO 103 HA -0.00 0.01 0.41 -0.51 4.44 4.35 1x7pB1 PRO 103 HB2 -0.00 -0.05 0.08 -0.04 2.28 2.27 1x7pB1 PRO 103 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 1x7pB1 PRO 103 HG2 0.00 -0.02 0.04 -0.04 2.03 2.01 1x7pB1 PRO 103 HG3 0.00 0.00 0.05 -0.04 2.03 2.04 1x7pB1 PRO 103 HD2 -0.01 -0.03 0.04 -0.04 3.68 3.65 1x7pB1 PRO 103 HD3 -0.00 -0.00 0.03 -0.04 3.65 3.63 1x7pB1 PRO 104 HA -0.03 0.05 0.29 -0.51 4.44 4.24 1x7pB1 PRO 104 HB2 -0.04 -0.04 -0.03 -0.04 2.28 2.14 1x7pB1 PRO 104 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 1x7pB1 PRO 104 HG2 -0.01 0.05 -0.22 -0.04 2.03 1.80 1x7pB1 PRO 104 HG3 -0.01 0.09 -0.08 -0.04 2.03 1.99 1x7pB1 PRO 104 HD2 0.00 0.11 -0.53 -0.04 3.68 3.22 1x7pB1 PRO 104 HD3 -0.01 0.14 0.05 -0.04 3.65 3.79 1x7pB1 GLU 105 H -0.04 0.03 0.22 -0.55 8.60 8.26 1x7pB1 GLU 105 HA 0.00 0.23 0.92 -0.75 4.29 4.68 1x7pB1 GLU 105 HB2 0.01 -0.07 0.18 -0.04 2.09 2.16 1x7pB1 GLU 105 HB3 -0.01 0.09 0.09 -0.04 1.99 2.12 1x7pB1 GLU 105 HG2 -0.05 -0.02 0.03 -0.04 2.34 2.25 1x7pB1 GLU 105 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.17 1x7pB1 VAL 106 H -0.05 0.06 0.16 -0.55 8.24 7.85 1x7pB1 VAL 106 HA -0.00 0.29 0.69 -0.75 4.13 4.36 1x7pB1 VAL 106 HB -0.09 -0.21 -0.01 -0.04 2.12 1.77 1x7pB1 VAL 106 HG13 -0.06 0.08 -0.17 -0.04 0.97 0.78 1x7pB1 VAL 106 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 1x7pB1 VAL 107 H -0.06 0.68 0.26 -0.55 8.24 8.57 1x7pB1 VAL 107 HA -0.09 0.21 0.95 -0.75 4.13 4.44 1x7pB1 VAL 107 HB -0.13 -0.06 -0.02 -0.04 2.12 1.87 1x7pB1 VAL 107 HG13 -0.13 0.02 -0.17 -0.04 0.97 0.65 1x7pB1 VAL 107 HG23 -0.05 -0.00 -0.28 -0.04 0.95 0.58 1x7pB1 ALA 108 H -0.14 0.69 0.37 -0.55 8.40 8.78 1x7pB1 ALA 108 HA -0.19 0.18 1.12 -0.75 4.34 4.69 1x7pB1 ALA 108 HB3 -0.15 0.02 -0.01 -0.04 1.41 1.22 1x7pB1 VAL 109 H -0.24 0.36 0.19 -0.55 8.24 8.01 1x7pB1 VAL 109 HA -0.19 0.22 0.80 -0.75 4.13 4.21 1x7pB1 VAL 109 HB -0.10 -0.12 0.16 -0.04 2.12 2.02 1x7pB1 VAL 109 HG13 0.06 0.02 -0.15 -0.04 0.97 0.85 1x7pB1 VAL 109 HG23 -0.48 -0.01 -0.09 -0.04 0.95 0.33 1x7pB1 VAL 110 H -0.36 0.60 0.32 -0.55 8.24 8.25 1x7pB1 VAL 110 HA -0.10 0.18 0.95 -0.75 4.13 4.40 1x7pB1 VAL 110 HB -0.98 -0.03 -0.04 -0.04 2.12 1.03 1x7pB1 VAL 110 HG13 0.15 0.08 -0.18 -0.04 0.97 0.98 1x7pB1 VAL 110 HG23 -0.27 -0.01 -0.27 -0.04 0.95 0.36 1x7pB1 GLU 111 H 0.08 0.53 0.18 -0.55 8.60 8.85 1x7pB1 GLU 111 HA 0.09 0.11 0.62 -0.75 4.29 4.36 1x7pB1 GLU 111 HB2 0.05 -0.12 0.08 -0.04 2.09 2.06 1x7pB1 GLU 111 HB3 0.07 0.02 0.17 -0.04 1.99 2.21 1x7pB1 GLU 111 HG2 0.02 0.09 -0.17 -0.04 2.34 2.23 1x7pB1 GLU 111 HG3 0.04 0.10 0.09 -0.04 2.34 2.52 1x7pB1 MET 112 H 0.15 0.44 0.27 -0.55 8.47 8.78 1x7pB1 MET 112 HA 0.21 0.05 0.47 -0.75 4.52 4.50 1x7pB1 MET 112 HB2 0.03 -0.08 -0.19 -0.04 2.15 1.87 1x7pB1 MET 112 HB3 -0.08 0.00 -0.07 -0.04 2.03 1.84 1x7pB1 MET 112 HG2 -0.56 0.16 -0.09 -0.04 2.63 2.09 1x7pB1 MET 112 HG3 -1.92 -0.08 -0.08 -0.04 2.56 0.44 1x7pB1 MET 112 HE3 -0.16 -0.05 -0.23 -0.04 2.10 1.61 1x7pB1 PRO 113 HA -0.12 0.06 0.47 -0.51 4.44 4.34 1x7pB1 PRO 113 HB2 -0.18 0.09 0.08 -0.04 2.28 2.23 1x7pB1 PRO 113 HB3 -0.43 0.06 0.13 -0.04 2.02 1.74 1x7pB1 PRO 113 HG2 -0.02 -0.00 -0.00 -0.04 2.03 1.96 1x7pB1 PRO 113 HG3 -0.73 0.09 0.06 -0.04 2.03 1.41 1x7pB1 PRO 113 HD2 0.16 -0.03 0.18 -0.04 3.68 3.95 1x7pB1 PRO 113 HD3 -0.25 0.28 0.25 -0.04 3.65 3.90 1x7pB1 ALA 114 H -0.07 0.08 0.17 -0.55 8.40 8.04 1x7pB1 ALA 114 HA -0.01 0.11 0.62 -0.75 4.34 4.30 1x7pB1 ALA 114 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42 1x7pB1 ASP 115 H 0.00 0.13 0.12 -0.55 8.40 8.10 1x7pB1 ASP 115 HA -0.01 0.17 0.63 -0.75 4.63 4.66 1x7pB1 ASP 115 HB2 -0.00 -0.05 0.28 -0.04 2.71 2.90 1x7pB1 ASP 115 HB3 -0.02 0.16 0.25 -0.04 2.70 3.05 1x7pB1 ASP 116 H -0.04 0.52 -0.07 -0.55 8.40 8.27 1x7pB1 ASP 116 HA -0.05 0.09 0.75 -0.75 4.63 4.67 1x7pB1 ASP 116 HB2 -0.03 0.02 -0.06 -0.04 2.71 2.60 1x7pB1 ASP 116 HB3 -0.03 0.05 0.06 -0.04 2.70 2.73 1x7pB1 LEU 117 H -0.14 0.17 0.11 -0.55 8.37 7.97 1x7pB1 LEU 117 HA -0.39 0.13 0.42 -0.75 4.35 3.76 1x7pB1 LEU 117 HB2 -0.37 -0.03 0.09 -0.04 1.64 1.28 1x7pB1 LEU 117 HB3 -1.70 0.07 0.01 -0.04 1.64 -0.02 1x7pB1 LEU 117 HG -0.29 0.00 -0.08 -0.04 1.64 1.23 1x7pB1 LEU 117 HD13 -0.21 -0.02 -0.06 -0.04 0.93 0.60 1x7pB1 LEU 117 HD23 -0.73 0.01 -0.06 -0.04 0.89 0.07 1x7pB1 ASP 118 H -0.03 -0.01 -0.30 -0.55 8.40 7.51 1x7pB1 ASP 118 HA 0.23 0.27 0.60 -0.75 4.63 4.97 1x7pB1 ASP 118 HB2 0.06 -0.07 -0.01 -0.04 2.71 2.65 1x7pB1 ASP 118 HB3 0.09 0.07 0.07 -0.04 2.70 2.89 1x7pB1 ARG 119 H -0.03 0.25 -0.43 -0.55 8.46 7.70 1x7pB1 ARG 119 HA 0.03 0.06 0.53 -0.75 4.34 4.21 1x7pB1 ARG 119 HB2 -0.03 0.16 0.07 -0.04 1.90 2.07 1x7pB1 ARG 119 HB3 0.02 0.04 -0.10 -0.04 1.80 1.72 1x7pB1 ARG 119 HG2 -0.02 0.04 0.05 -0.04 1.67 1.70 1x7pB1 ARG 119 HG3 -0.03 -0.13 0.02 -0.04 1.67 1.49 1x7pB1 ARG 119 HD2 -0.09 -0.06 0.06 -0.04 3.22 3.08 1x7pB1 ARG 119 HD3 -0.04 -0.01 0.08 -0.04 3.22 3.21 1x7pB1 ILE 120 H 0.00 0.13 -0.31 -0.55 8.25 7.52 1x7pB1 ILE 120 HA 0.14 0.26 0.71 -0.75 4.18 4.55 1x7pB1 ILE 120 HB 0.04 0.09 0.10 -0.04 1.89 2.08 1x7pB1 ILE 120 HG12 0.08 0.13 0.06 -0.04 1.49 1.72 1x7pB1 ILE 120 HG13 -0.03 -0.09 -0.06 -0.04 1.21 0.98 1x7pB1 ILE 120 HG23 0.44 -0.01 -0.31 -0.04 0.93 1.01 1x7pB1 ILE 120 HD13 -0.15 -0.02 -0.12 -0.04 0.88 0.56 1x7pB1 PRO 121 HA 0.11 0.06 0.55 -0.51 4.44 4.65 1x7pB1 PRO 121 HB2 0.03 -0.05 -0.07 -0.04 2.28 2.15 1x7pB1 PRO 121 HB3 0.07 0.03 0.04 -0.04 2.02 2.11 1x7pB1 PRO 121 HG2 0.07 -0.03 0.12 -0.04 2.03 2.15 1x7pB1 PRO 121 HG3 0.10 0.05 0.11 -0.04 2.03 2.25 1x7pB1 PRO 121 HD2 0.20 0.18 0.27 -0.04 3.68 4.29 1x7pB1 PRO 121 HD3 0.13 0.36 0.33 -0.04 3.65 4.43 1x7pB1 VAL 122 H 0.03 0.19 0.12 -0.55 8.24 8.04 1x7pB1 VAL 122 HA 0.02 0.12 0.88 -0.75 4.13 4.40 1x7pB1 VAL 122 HB -0.19 -0.02 0.11 -0.04 2.12 1.99 1x7pB1 VAL 122 HG13 -0.42 -0.00 -0.15 -0.04 0.97 0.35 1x7pB1 VAL 122 HG23 -0.41 0.02 -0.21 -0.04 0.95 0.31 1x7pB1 ARG 123 H 0.05 0.18 0.09 -0.55 8.46 8.23 1x7pB1 ARG 123 HA -0.02 0.21 0.73 -0.75 4.34 4.51 1x7pB1 ARG 123 HB2 -0.06 0.06 -0.06 -0.04 1.90 1.79 1x7pB1 ARG 123 HB3 -0.00 -0.12 0.12 -0.04 1.80 1.75 1x7pB1 ARG 123 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 1x7pB1 ARG 123 HG3 -0.02 0.02 -0.45 -0.04 1.67 1.17 1x7pB1 ARG 123 HD2 -0.03 0.02 -0.06 -0.04 3.22 3.10 1x7pB1 ARG 123 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1x7pB1 GLU 124 H 0.02 0.15 0.14 -0.55 8.60 8.36 1x7pB1 GLU 124 HA 0.04 0.13 0.33 -0.75 4.29 4.03 1x7pB1 GLU 124 HB2 0.03 0.05 0.13 -0.04 2.09 2.26 1x7pB1 GLU 124 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 1x7pB1 GLU 124 HG2 0.02 -0.00 0.04 -0.04 2.34 2.35 1x7pB1 GLU 124 HG3 0.02 -0.09 0.10 -0.04 2.34 2.34 1x7pB1 ASP 125 H 0.08 -0.03 -0.42 -0.55 8.40 7.47 1x7pB1 ASP 125 HA 0.11 0.30 0.67 -0.75 4.63 4.96 1x7pB1 ASP 125 HB2 0.12 0.09 0.11 -0.04 2.71 2.98 1x7pB1 ASP 125 HB3 0.08 -0.06 -0.01 -0.04 2.70 2.67 1x7pB1 PHE 126 H 0.27 0.28 -0.40 -0.55 8.34 7.93 1x7pB1 PHE 126 HA 0.29 -0.02 0.19 -0.75 4.62 4.33 1x7pB1 PHE 126 HB2 0.06 0.11 0.10 -0.04 3.15 3.38 1x7pB1 PHE 126 HB3 0.08 -0.11 0.03 -0.04 3.06 3.02 1x7pB1 PHE 126 HD2 0.15 -0.01 -0.19 -0.04 7.28 7.18 1x7pB1 PHE 126 HE2 0.24 -0.01 -0.25 -0.04 7.38 7.32 1x7pB1 PHE 126 HZ 0.39 -0.08 -0.16 -0.04 7.32 7.43 1x7pB1 LEU 127 H 0.03 0.17 0.19 -0.55 8.37 8.22 1x7pB1 LEU 127 HA -0.35 0.22 0.86 -0.75 4.35 4.32 1x7pB1 LEU 127 HB2 -0.17 0.20 -0.01 -0.04 1.64 1.62 1x7pB1 LEU 127 HB3 -0.36 -0.12 0.27 -0.04 1.64 1.39 1x7pB1 LEU 127 HG -0.07 0.12 0.10 -0.04 1.64 1.75 1x7pB1 LEU 127 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.68 1x7pB1 LEU 127 HD23 -0.12 -0.03 0.06 -0.04 0.89 0.76 1x7pB1 GLY 128 H -0.52 0.60 0.41 -0.55 8.43 8.37 1x7pB1 GLY 128 HA2 -0.18 0.18 1.03 -0.51 4.01 4.53 1x7pB1 GLY 128 HA3 -0.18 -0.01 0.34 -0.51 4.01 3.65 1x7pB1 VAL 129 H -0.01 0.53 0.35 -0.55 8.24 8.55 1x7pB1 VAL 129 HA -0.07 0.25 1.01 -0.75 4.13 4.56 1x7pB1 VAL 129 HB -0.08 -0.02 0.13 -0.04 2.12 2.11 1x7pB1 VAL 129 HG13 -0.14 -0.02 -0.12 -0.04 0.97 0.65 1x7pB1 VAL 129 HG23 -0.12 0.01 -0.21 -0.04 0.95 0.59 1x7pB1 LEU 130 H -0.09 0.72 0.31 -0.55 8.37 8.77 1x7pB1 LEU 130 HA -0.06 0.21 1.01 -0.75 4.35 4.75 1x7pB1 LEU 130 HB2 -0.16 0.04 -0.06 -0.04 1.64 1.42 1x7pB1 LEU 130 HB3 -0.31 -0.06 0.04 -0.04 1.64 1.26 1x7pB1 LEU 130 HG -0.16 0.08 -0.03 -0.04 1.64 1.50 1x7pB1 LEU 130 HD13 -0.35 0.00 -0.09 -0.04 0.93 0.45 1x7pB1 LEU 130 HD23 -0.67 -0.04 -0.28 -0.04 0.89 -0.14 1x7pB1 PHE 131 H 0.06 0.81 0.35 -0.55 8.34 9.00 1x7pB1 PHE 131 HA -0.10 0.22 0.91 -0.75 4.62 4.89 1x7pB1 PHE 131 HB2 -0.08 0.03 -0.03 -0.04 3.15 3.03 1x7pB1 PHE 131 HB3 -0.08 -0.05 0.21 -0.04 3.06 3.10 1x7pB1 PHE 131 HD2 -0.07 0.13 -0.08 -0.04 7.28 7.22 1x7pB1 PHE 131 HE2 -0.05 0.11 -0.27 -0.04 7.38 7.13 1x7pB1 PHE 131 HZ -0.04 -0.17 -0.07 -0.04 7.32 7.00 1x7pB1 ASP 132 H 0.15 0.73 0.22 -0.55 8.40 8.95 1x7pB1 ASP 132 HA 0.01 0.04 0.51 -0.75 4.63 4.44 1x7pB1 ASP 132 HB2 -0.16 0.00 0.01 -0.04 2.71 2.52 1x7pB1 ASP 132 HB3 0.05 0.03 0.20 -0.04 2.70 2.93 1x7pB1 ARG 133 H -0.03 0.54 0.30 -0.55 8.46 8.71 1x7pB1 ARG 133 HA -0.07 0.23 0.21 -0.75 4.34 3.96 1x7pB1 ARG 133 HB2 0.03 -0.02 -0.29 -0.04 1.90 1.57 1x7pB1 ARG 133 HB3 -0.00 -0.04 0.25 -0.04 1.80 1.97 1x7pB1 ARG 133 HG2 0.07 0.08 0.10 -0.04 1.67 1.88 1x7pB1 ARG 133 HG3 0.08 0.07 0.01 -0.04 1.67 1.79 1x7pB1 ARG 133 HD2 0.08 -0.04 0.04 -0.04 3.22 3.26 1x7pB1 ARG 133 HD3 0.13 -0.10 -0.05 -0.04 3.22 3.16 1x7pB1 PRO 134 HA -0.40 -0.07 0.31 -0.51 4.44 3.77 1x7pB1 PRO 134 HB2 -0.59 -0.05 -0.11 -0.04 2.28 1.49 1x7pB1 PRO 134 HB3 -2.18 0.05 -0.05 -0.04 2.02 -0.20 1x7pB1 PRO 134 HG2 -0.38 -0.00 0.02 -0.04 2.03 1.62 1x7pB1 PRO 134 HG3 -0.76 0.08 -0.04 -0.04 2.03 1.26 1x7pB1 PRO 134 HD2 -0.26 0.17 0.05 -0.04 3.68 3.61 1x7pB1 PRO 134 HD3 -0.50 0.17 -0.44 -0.04 3.65 2.84 1x7pB1 THR 135 H -0.14 0.02 0.27 -0.55 8.28 7.88 1x7pB1 THR 135 HA -0.12 0.22 0.91 -0.75 4.39 4.64 1x7pB1 THR 135 HB -0.05 0.03 0.16 -0.04 4.32 4.42 1x7pB1 THR 135 HG23 -0.04 0.04 0.07 -0.04 1.22 1.24 1x7pB1 SER 136 H -0.10 0.05 0.00 -0.55 8.46 7.86 1x7pB1 SER 136 HA -0.03 0.29 0.88 -0.75 4.49 4.88 1x7pB1 SER 136 HB2 0.00 0.12 0.06 -0.04 3.95 4.09 1x7pB1 SER 136 HB3 0.03 -0.02 0.18 -0.04 3.93 4.08 1x7pB1 PRO 137 HA -0.05 0.16 0.42 -0.51 4.44 4.46 1x7pB1 PRO 137 HB2 -0.03 -0.09 -0.07 -0.04 2.28 2.05 1x7pB1 PRO 137 HB3 -0.05 0.16 0.06 -0.04 2.02 2.15 1x7pB1 PRO 137 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 1x7pB1 PRO 137 HG3 -0.03 0.09 0.10 -0.04 2.03 2.15 1x7pB1 PRO 137 HD2 -0.03 0.10 0.29 -0.04 3.68 4.00 1x7pB1 PRO 137 HD3 -0.05 0.33 0.11 -0.04 3.65 4.01 1x7pB1 GLY 138 H -0.01 0.16 -0.14 -0.55 8.43 7.89 1x7pB1 GLY 138 HA2 -0.01 0.23 0.23 -0.51 4.01 3.94 1x7pB1 GLY 138 HA3 -0.00 0.06 0.20 -0.51 4.01 3.76 1x7pB1 ASN 139 H 0.04 0.05 -0.48 -0.55 8.53 7.59 1x7pB1 ASN 139 HA 0.03 0.04 0.34 -0.75 4.76 4.42 1x7pB1 ASN 139 HB2 0.17 0.11 0.10 -0.04 2.88 3.23 1x7pB1 ASN 139 HB3 0.33 0.03 -0.05 -0.04 2.79 3.06 1x7pB1 ASN 139 HD21 0.07 0.01 0.07 -0.04 7.03 7.14 1x7pB1 ASN 139 HD22 0.17 0.02 0.07 -0.04 7.74 7.96 1x7pB1 ILE 140 H 0.10 0.34 -0.18 -0.55 8.25 7.96 1x7pB1 ILE 140 HA 0.26 0.03 0.40 -0.75 4.18 4.12 1x7pB1 ILE 140 HB -0.02 0.12 0.10 -0.04 1.89 2.04 1x7pB1 ILE 140 HG12 0.03 0.01 -0.06 -0.04 1.49 1.43 1x7pB1 ILE 140 HG13 0.01 -0.03 -0.01 -0.04 1.21 1.14 1x7pB1 ILE 140 HG23 -0.04 0.00 -0.19 -0.04 0.93 0.67 1x7pB1 ILE 140 HD13 -0.12 -0.02 -0.30 -0.04 0.88 0.40 1x7pB1 GLY 141 H -0.02 0.40 -0.14 -0.55 8.43 8.13 1x7pB1 GLY 141 HA2 -0.08 0.05 0.34 -0.51 4.01 3.81 1x7pB1 GLY 141 HA3 -0.06 0.11 0.29 -0.51 4.01 3.84 1x7pB1 SER 142 H -0.03 0.37 -0.25 -0.55 8.46 8.01 1x7pB1 SER 142 HA -0.05 0.15 0.33 -0.75 4.49 4.16 1x7pB1 SER 142 HB2 -0.03 -0.00 0.15 -0.04 3.95 4.03 1x7pB1 SER 142 HB3 -0.06 -0.07 -0.07 -0.04 3.93 3.70 1x7pB1 ILE 143 H -0.08 0.51 -0.20 -0.55 8.25 7.93 1x7pB1 ILE 143 HA -0.14 -0.01 0.34 -0.75 4.18 3.61 1x7pB1 ILE 143 HB -0.12 0.13 0.05 -0.04 1.89 1.91 1x7pB1 ILE 143 HG12 -0.25 0.33 0.06 -0.04 1.49 1.59 1x7pB1 ILE 143 HG13 -0.77 -0.05 -0.08 -0.04 1.21 0.27 1x7pB1 ILE 143 HG23 -0.20 -0.01 -0.14 -0.04 0.93 0.54 1x7pB1 ILE 143 HD13 -0.36 -0.05 -0.10 -0.04 0.88 0.33 1x7pB1 ILE 144 H -0.08 0.47 -0.23 -0.55 8.25 7.86 1x7pB1 ILE 144 HA -0.07 0.03 0.27 -0.75 4.18 3.65 1x7pB1 ILE 144 HB -0.10 0.10 0.13 -0.04 1.89 1.98 1x7pB1 ILE 144 HG12 -0.07 0.03 -0.09 -0.04 1.49 1.32 1x7pB1 ILE 144 HG13 -0.07 0.02 -0.03 -0.04 1.21 1.09 1x7pB1 ILE 144 HG23 -0.11 -0.01 -0.30 -0.04 0.93 0.47 1x7pB1 ILE 144 HD13 -0.13 -0.03 -0.11 -0.04 0.88 0.57 1x7pB1 ARG 145 H -0.08 0.55 -0.05 -0.55 8.46 8.33 1x7pB1 ARG 145 HA -0.06 0.03 0.42 -0.75 4.34 3.97 1x7pB1 ARG 145 HB2 -0.06 0.09 0.21 -0.04 1.90 2.10 1x7pB1 ARG 145 HB3 -0.06 0.05 0.19 -0.04 1.80 1.94 1x7pB1 ARG 145 HG2 -0.04 -0.06 -0.18 -0.04 1.67 1.35 1x7pB1 ARG 145 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.61 1x7pB1 ARG 145 HD2 -0.04 0.08 -0.12 -0.04 3.22 3.10 1x7pB1 ARG 145 HD3 -0.04 -0.04 -0.00 -0.04 3.22 3.09 1x7pB1 SER 146 H -0.07 0.49 -0.17 -0.55 8.46 8.15 1x7pB1 SER 146 HA -0.05 0.01 0.40 -0.75 4.49 4.10 1x7pB1 SER 146 HB2 -0.09 0.09 0.14 -0.04 3.95 4.04 1x7pB1 SER 146 HB3 -0.08 -0.03 -0.06 -0.04 3.93 3.73 1x7pB1 ALA 147 H -0.08 0.63 -0.10 -0.55 8.40 8.30 1x7pB1 ALA 147 HA -0.09 0.00 0.39 -0.75 4.34 3.88 1x7pB1 ALA 147 HB3 -0.09 -0.01 -0.05 -0.04 1.41 1.22 1x7pB1 ASP 148 H -0.06 0.58 -0.19 -0.55 8.40 8.18 1x7pB1 ASP 148 HA -0.02 0.15 0.42 -0.75 4.63 4.42 1x7pB1 ASP 148 HB2 -0.05 0.06 0.07 -0.04 2.71 2.75 1x7pB1 ASP 148 HB3 -0.04 0.07 0.15 -0.04 2.70 2.84 1x7pB1 ALA 149 H -0.04 0.47 -0.14 -0.55 8.40 8.15 1x7pB1 ALA 149 HA -0.01 0.03 0.29 -0.75 4.34 3.89 1x7pB1 ALA 149 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 1x7pB1 LEU 150 H -0.05 0.37 -0.35 -0.55 8.37 7.80 1x7pB1 LEU 150 HA -0.02 0.10 0.64 -0.75 4.35 4.32 1x7pB1 LEU 150 HB2 -0.06 0.09 0.06 -0.04 1.64 1.69 1x7pB1 LEU 150 HB3 -0.04 -0.02 0.08 -0.04 1.64 1.61 1x7pB1 LEU 150 HG -0.02 -0.04 -0.13 -0.04 1.64 1.41 1x7pB1 LEU 150 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.77 1x7pB1 LEU 150 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 1x7pB1 GLY 151 H -0.04 0.32 -0.47 -0.55 8.43 7.70 1x7pB1 GLY 151 HA2 -0.04 0.05 0.30 -0.51 4.01 3.82 1x7pB1 GLY 151 HA3 -0.06 -0.03 0.33 -0.51 4.01 3.74 1x7pB1 ALA 152 H -0.14 0.19 -0.13 -0.55 8.40 7.78 1x7pB1 ALA 152 HA -0.45 0.11 0.75 -0.75 4.34 3.99 1x7pB1 ALA 152 HB3 -0.17 -0.06 0.03 -0.04 1.41 1.18 1x7pB1 HIS 153 H -0.20 0.69 0.46 -0.55 8.41 8.82 1x7pB1 HIS 153 HA 0.06 0.21 0.66 -0.75 4.63 4.80 1x7pB1 HIS 153 HB2 0.19 -0.07 0.10 -0.04 3.26 3.45 1x7pB1 HIS 153 HB3 0.18 0.05 0.17 -0.04 3.20 3.56 1x7pB1 HIS 153 HD2 0.07 0.04 -0.10 -0.04 6.97 6.93 1x7pB1 HIS 153 HE1 0.06 0.30 -0.13 -0.04 7.75 7.94 1x7pB1 GLY 154 H 0.03 0.13 0.17 -0.55 8.43 8.22 1x7pB1 GLY 154 HA2 0.07 0.17 0.44 -0.51 4.01 4.17 1x7pB1 GLY 154 HA3 0.14 0.06 0.36 -0.51 4.01 4.06 1x7pB1 LEU 155 H 0.01 0.66 0.28 -0.55 8.37 8.77 1x7pB1 LEU 155 HA -0.02 0.23 1.01 -0.75 4.35 4.81 1x7pB1 LEU 155 HB2 -0.04 0.02 -0.13 -0.04 1.64 1.45 1x7pB1 LEU 155 HB3 -0.03 0.00 0.02 -0.04 1.64 1.58 1x7pB1 LEU 155 HG -0.01 -0.05 -0.40 -0.04 1.64 1.15 1x7pB1 LEU 155 HD13 -0.04 0.02 -0.16 -0.04 0.93 0.71 1x7pB1 LEU 155 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.66 1x7pB1 ILE 156 H -0.02 0.72 0.43 -0.55 8.25 8.82 1x7pB1 ILE 156 HA -0.06 0.31 0.96 -0.75 4.18 4.64 1x7pB1 ILE 156 HB -0.05 -0.10 0.23 -0.04 1.89 1.92 1x7pB1 ILE 156 HG12 -0.19 0.08 -0.08 -0.04 1.49 1.26 1x7pB1 ILE 156 HG13 -0.05 0.03 -0.29 -0.04 1.21 0.86 1x7pB1 ILE 156 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.64 1x7pB1 ILE 156 HD13 -0.12 -0.01 -0.10 -0.04 0.88 0.61 1x7pB1 VAL 157 H -0.04 0.59 0.16 -0.55 8.24 8.40 1x7pB1 VAL 157 HA 0.00 0.16 0.98 -0.75 4.13 4.52 1x7pB1 VAL 157 HB -0.06 -0.04 0.12 -0.04 2.12 2.09 1x7pB1 VAL 157 HG13 -0.10 0.02 -0.13 -0.04 0.97 0.71 1x7pB1 VAL 157 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.76 1x7pB1 ALA 158 H -0.00 0.44 0.15 -0.55 8.40 8.43 1x7pB1 ALA 158 HA 0.07 0.23 0.64 -0.75 4.34 4.52 1x7pB1 ALA 158 HB3 0.18 -0.03 -0.06 -0.04 1.41 1.45 1x7pB1 GLY 159 H 0.09 0.43 0.08 -0.55 8.43 8.48 1x7pB1 GLY 159 HA2 0.08 0.33 0.48 -0.51 4.01 4.39 1x7pB1 GLY 159 HA3 0.10 -0.03 0.36 -0.51 4.01 3.93 1x7pB1 HIS 160 H 0.14 0.07 0.17 -0.55 8.41 8.25 1x7pB1 HIS 160 HA -0.01 0.03 0.55 -0.75 4.63 4.44 1x7pB1 HIS 160 HB2 -0.00 -0.03 0.18 -0.04 3.26 3.37 1x7pB1 HIS 160 HB3 -0.01 -0.02 0.21 -0.04 3.20 3.34 1x7pB1 HIS 160 HD2 -0.02 -0.02 -0.05 -0.04 6.97 6.84 1x7pB1 HIS 160 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.68 1x7pB1 ALA 161 H -0.20 0.17 0.23 -0.55 8.40 8.06 1x7pB1 ALA 161 HA -0.21 0.22 0.69 -0.75 4.34 4.29 1x7pB1 ALA 161 HB3 -0.14 0.01 -0.14 -0.04 1.41 1.09 1x7pB1 ALA 162 H -0.19 0.58 0.14 -0.55 8.40 8.38 1x7pB1 ALA 162 HA -0.13 0.06 0.66 -0.75 4.34 4.18 1x7pB1 ALA 162 HB3 -0.11 -0.01 -0.16 -0.04 1.41 1.08 1x7pB1 ASP 163 H -0.07 0.08 0.11 -0.55 8.40 7.97 1x7pB1 ASP 163 HA -0.08 0.17 0.31 -0.75 4.63 4.28 1x7pB1 ASP 163 HB2 -0.02 0.05 0.10 -0.04 2.71 2.80 1x7pB1 ASP 163 HB3 -0.01 -0.08 0.12 -0.04 2.70 2.68 1x7pB1 VAL 164 H -0.19 0.25 0.14 -0.55 8.24 7.89 1x7pB1 VAL 164 HA -0.22 0.04 0.46 -0.75 4.13 3.65 1x7pB1 VAL 164 HB -0.74 -0.00 0.04 -0.04 2.12 1.38 1x7pB1 VAL 164 HG13 -0.54 0.04 -0.15 -0.04 0.97 0.28 1x7pB1 VAL 164 HG23 -0.20 0.01 -0.06 -0.04 0.95 0.66 1x7pB1 TYR 165 H -0.18 0.01 -0.28 -0.55 8.29 7.29 1x7pB1 TYR 165 HA -0.25 0.20 0.48 -0.75 4.56 4.24 1x7pB1 TYR 165 HB2 -0.14 -0.04 -0.03 -0.04 3.06 2.80 1x7pB1 TYR 165 HB3 -0.34 0.06 0.05 -0.04 2.98 2.71 1x7pB1 TYR 165 HD2 -0.72 -0.02 -0.09 -0.04 7.15 6.28 1x7pB1 TYR 165 HE2 -0.05 0.04 -0.06 -0.04 6.85 6.74 1x7pB1 ASP 166 H -0.03 0.17 -0.44 -0.55 8.40 7.56 1x7pB1 ASP 166 HA 0.04 0.24 0.59 -0.75 4.63 4.75 1x7pB1 ASP 166 HB2 -0.02 -0.05 0.19 -0.04 2.71 2.79 1x7pB1 ASP 166 HB3 -0.03 -0.10 0.10 -0.04 2.70 2.63 1x7pB1 PRO 167 HA 0.06 0.12 0.43 -0.51 4.44 4.54 1x7pB1 PRO 167 HB2 0.02 -0.02 0.00 -0.04 2.28 2.25 1x7pB1 PRO 167 HB3 0.04 0.11 0.17 -0.04 2.02 2.30 1x7pB1 PRO 167 HG2 0.02 -0.10 0.13 -0.04 2.03 2.04 1x7pB1 PRO 167 HG3 0.03 0.18 0.18 -0.04 2.03 2.38 1x7pB1 PRO 167 HD2 0.03 0.01 0.31 -0.04 3.68 4.00 1x7pB1 PRO 167 HD3 0.06 0.38 0.34 -0.04 3.65 4.39 1x7pB1 LYS 168 H 0.00 0.11 -0.26 -0.55 8.42 7.72 1x7pB1 LYS 168 HA -0.01 0.12 0.47 -0.75 4.32 4.15 1x7pB1 LYS 168 HB2 -0.01 -0.09 -0.06 -0.04 1.87 1.66 1x7pB1 LYS 168 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1x7pB1 LYS 168 HG2 -0.00 0.07 0.00 -0.04 1.46 1.49 1x7pB1 LYS 168 HG3 -0.00 0.03 0.05 -0.04 1.46 1.49 1x7pB1 LYS 168 HD2 -0.01 -0.12 0.04 -0.04 1.69 1.56 1x7pB1 LYS 168 HD3 -0.01 0.05 0.02 -0.04 1.68 1.71 1x7pB1 LYS 168 HE2 -0.00 0.04 0.04 -0.04 2.99 3.02 1x7pB1 LYS 168 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 1x7pB1 SER 169 H -0.03 0.17 -0.33 -0.55 8.46 7.73 1x7pB1 SER 169 HA -0.05 -0.01 0.46 -0.75 4.49 4.14 1x7pB1 SER 169 HB2 -0.07 -0.15 0.06 -0.04 3.95 3.76 1x7pB1 SER 169 HB3 -0.08 0.31 0.08 -0.04 3.93 4.21 1x7pB1 VAL 170 H -0.02 0.47 -0.09 -0.55 8.24 8.05 1x7pB1 VAL 170 HA -0.10 0.03 0.37 -0.75 4.13 3.67 1x7pB1 VAL 170 HB 0.06 -0.02 0.17 -0.04 2.12 2.29 1x7pB1 VAL 170 HG13 0.08 0.01 -0.03 -0.04 0.97 0.99 1x7pB1 VAL 170 HG23 0.15 0.09 -0.06 -0.04 0.95 1.08 1x7pB1 ARG 171 H -0.01 0.58 0.01 -0.55 8.46 8.49 1x7pB1 ARG 171 HA -0.03 -0.00 0.45 -0.75 4.34 4.01 1x7pB1 ARG 171 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.98 1x7pB1 ARG 171 HB3 -0.01 0.07 0.19 -0.04 1.80 2.01 1x7pB1 ARG 171 HG2 -0.02 0.01 -0.20 -0.04 1.67 1.42 1x7pB1 ARG 171 HG3 -0.02 -0.03 -0.03 -0.04 1.67 1.55 1x7pB1 ARG 171 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1x7pB1 ARG 171 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1x7pB1 SER 172 H -0.04 0.42 -0.26 -0.55 8.46 8.04 1x7pB1 SER 172 HA -0.04 0.07 0.39 -0.75 4.49 4.16 1x7pB1 SER 172 HB2 -0.03 -0.05 0.09 -0.04 3.95 3.91 1x7pB1 SER 172 HB3 -0.03 -0.05 0.12 -0.04 3.93 3.93 1x7pB1 SER 173 H -0.08 0.51 -0.18 -0.55 8.46 8.17 1x7pB1 SER 173 HA -0.09 0.22 0.68 -0.75 4.49 4.55 1x7pB1 SER 173 HB2 -0.15 -0.02 0.10 -0.04 3.95 3.83 1x7pB1 SER 173 HB3 -0.14 0.22 0.19 -0.04 3.93 4.16 1x7pB1 THR 174 H -0.07 0.43 -0.24 -0.55 8.28 7.85 1x7pB1 THR 174 HA -0.05 0.06 0.34 -0.75 4.39 3.99 1x7pB1 THR 174 HB -0.04 0.19 -0.25 -0.04 4.32 4.17 1x7pB1 THR 174 HG23 -0.02 -0.03 0.12 -0.04 1.22 1.26 1x7pB1 GLY 175 H -0.13 0.14 -0.19 -0.55 8.43 7.70 1x7pB1 GLY 175 HA2 -0.05 -0.00 0.30 -0.51 4.01 3.75 1x7pB1 GLY 175 HA3 0.03 0.18 0.61 -0.51 4.01 4.31 1x7pB1 SER 176 H -0.11 0.51 -0.43 -0.55 8.46 7.88 1x7pB1 SER 176 HA -0.09 0.10 0.44 -0.75 4.49 4.19 1x7pB1 SER 176 HB2 -0.11 -0.03 -0.11 -0.04 3.95 3.66 1x7pB1 SER 176 HB3 -0.08 0.07 -0.13 -0.04 3.93 3.75 1x7pB1 LEU 177 H -0.38 -0.03 -0.40 -0.55 8.37 7.01 1x7pB1 LEU 177 HA -0.24 0.12 0.34 -0.75 4.35 3.81 1x7pB1 LEU 177 HB2 -0.41 -0.04 0.02 -0.04 1.64 1.17 1x7pB1 LEU 177 HB3 -1.11 -0.08 -0.05 -0.04 1.64 0.37 1x7pB1 LEU 177 HG -0.71 0.10 -0.38 -0.04 1.64 0.61 1x7pB1 LEU 177 HD13 -0.15 0.02 0.01 -0.04 0.93 0.76 1x7pB1 LEU 177 HD23 -0.31 -0.01 -0.12 -0.04 0.89 0.42 1x7pB1 PHE 178 H -0.64 0.16 -0.51 -0.55 8.34 6.80 1x7pB1 PHE 178 HA -0.50 0.12 0.38 -0.75 4.62 3.86 1x7pB1 PHE 178 HB2 -0.32 0.08 -0.14 -0.04 3.15 2.73 1x7pB1 PHE 178 HB3 -0.59 0.08 -0.13 -0.04 3.06 2.38 1x7pB1 PHE 178 HD2 -1.58 0.11 -0.06 -0.04 7.28 5.71 1x7pB1 PHE 178 HE2 -0.29 -0.04 -0.11 -0.04 7.38 6.90 1x7pB1 PHE 178 HZ -0.13 -0.05 -0.14 -0.04 7.32 6.96 1x7pB1 SER 179 H -0.15 0.11 -0.24 -0.55 8.46 7.63 1x7pB1 SER 179 HA -0.40 0.21 0.84 -0.75 4.49 4.38 1x7pB1 SER 179 HB2 -0.12 0.01 0.08 -0.04 3.95 3.88 1x7pB1 SER 179 HB3 -0.45 -0.07 0.00 -0.04 3.93 3.37 1x7pB1 LEU 180 H -0.03 0.42 -0.19 -0.55 8.37 8.02 1x7pB1 LEU 180 HA 0.05 0.27 0.74 -0.75 4.35 4.66 1x7pB1 LEU 180 HB2 -0.02 -0.04 -0.10 -0.04 1.64 1.44 1x7pB1 LEU 180 HB3 -0.04 -0.08 0.02 -0.04 1.64 1.50 1x7pB1 LEU 180 HG -0.03 -0.08 -0.24 -0.04 1.64 1.24 1x7pB1 LEU 180 HD13 -0.02 -0.04 -0.43 -0.04 0.93 0.40 1x7pB1 LEU 180 HD23 0.02 0.06 -0.41 -0.04 0.89 0.52 1x7pB1 PRO 181 HA 0.17 0.08 0.42 -0.51 4.44 4.61 1x7pB1 PRO 181 HB2 0.06 -0.12 -0.09 -0.04 2.28 2.09 1x7pB1 PRO 181 HB3 0.11 0.04 -0.02 -0.04 2.02 2.10 1x7pB1 PRO 181 HG2 0.11 0.05 0.21 -0.04 2.03 2.36 1x7pB1 PRO 181 HG3 0.12 0.16 0.10 -0.04 2.03 2.37 1x7pB1 PRO 181 HD2 0.10 0.20 0.19 -0.04 3.68 4.13 1x7pB1 PRO 181 HD3 0.12 0.28 0.06 -0.04 3.65 4.07 1x7pB1 ALA 182 H 0.08 0.27 0.24 -0.55 8.40 8.44 1x7pB1 ALA 182 HA -0.03 0.17 0.93 -0.75 4.34 4.66 1x7pB1 ALA 182 HB3 -0.09 -0.03 0.03 -0.04 1.41 1.28 1x7pB1 VAL 183 H -0.06 0.65 0.27 -0.55 8.24 8.55 1x7pB1 VAL 183 HA -0.03 0.16 0.83 -0.75 4.13 4.34 1x7pB1 VAL 183 HB -0.14 -0.02 0.04 -0.04 2.12 1.97 1x7pB1 VAL 183 HG13 -0.11 -0.05 -0.45 -0.04 0.97 0.32 1x7pB1 VAL 183 HG23 -0.09 0.05 -0.22 -0.04 0.95 0.65 1x7pB1 ARG 184 H -0.02 0.19 0.14 -0.55 8.46 8.22 1x7pB1 ARG 184 HA -0.04 0.16 0.77 -0.75 4.34 4.48 1x7pB1 ARG 184 HB2 0.01 0.00 0.15 -0.04 1.90 2.02 1x7pB1 ARG 184 HB3 -0.02 0.02 0.01 -0.04 1.80 1.77 1x7pB1 ARG 184 HG2 -0.09 -0.01 -0.04 -0.04 1.67 1.50 1x7pB1 ARG 184 HG3 -0.07 0.05 -0.06 -0.04 1.67 1.54 1x7pB1 ARG 184 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 1x7pB1 ARG 184 HD3 -0.12 -0.16 0.02 -0.04 3.22 2.92 1x7pB1 VAL 185 H -0.00 0.63 0.20 -0.55 8.24 8.51 1x7pB1 VAL 185 HA 0.01 0.20 0.93 -0.75 4.13 4.51 1x7pB1 VAL 185 HB 0.03 -0.06 0.01 -0.04 2.12 2.06 1x7pB1 VAL 185 HG13 -0.06 0.03 -0.38 -0.04 0.97 0.52 1x7pB1 VAL 185 HG23 0.05 -0.01 -0.05 -0.04 0.95 0.90 1x7pB1 PRO 186 HA 0.05 0.02 0.45 -0.51 4.44 4.45 1x7pB1 PRO 186 HB2 0.03 -0.01 0.06 -0.04 2.28 2.31 1x7pB1 PRO 186 HB3 0.04 0.02 0.05 -0.04 2.02 2.08 1x7pB1 PRO 186 HG2 0.02 0.07 0.07 -0.04 2.03 2.16 1x7pB1 PRO 186 HG3 0.03 0.06 0.05 -0.04 2.03 2.12 1x7pB1 PRO 186 HD2 0.02 0.19 0.19 -0.04 3.68 4.03 1x7pB1 PRO 186 HD3 0.02 0.15 -0.08 -0.04 3.65 3.70 1x7pB1 SER 187 H 0.05 0.13 -0.18 -0.55 8.46 7.92 1x7pB1 SER 187 HA 0.03 0.26 0.93 -0.75 4.49 4.96 1x7pB1 SER 187 HB2 0.01 -0.06 0.10 -0.04 3.95 3.95 1x7pB1 SER 187 HB3 0.02 0.10 0.03 -0.04 3.93 4.04 1x7pB1 PRO 188 HA 0.32 0.14 0.55 -0.51 4.44 4.94 1x7pB1 PRO 188 HB2 -0.80 0.09 -0.02 -0.04 2.28 1.50 1x7pB1 PRO 188 HB3 -0.15 0.03 0.05 -0.04 2.02 1.91 1x7pB1 PRO 188 HG2 -0.23 0.06 0.03 -0.04 2.03 1.85 1x7pB1 PRO 188 HG3 -0.23 0.04 0.06 -0.04 2.03 1.85 1x7pB1 PRO 188 HD2 -0.04 0.07 0.27 -0.04 3.68 3.95 1x7pB1 PRO 188 HD3 0.01 0.25 0.27 -0.04 3.65 4.14 1x7pB1 GLY 189 H -0.03 0.11 -0.15 -0.55 8.43 7.81 1x7pB1 GLY 189 HA2 -0.03 0.15 0.50 -0.51 4.01 4.12 1x7pB1 GLY 189 HA3 -0.01 0.09 0.25 -0.51 4.01 3.83 1x7pB1 GLU 190 H 0.06 0.10 -0.28 -0.55 8.60 7.94 1x7pB1 GLU 190 HA 0.08 0.11 0.49 -0.75 4.29 4.21 1x7pB1 GLU 190 HB2 0.05 -0.04 0.08 -0.04 2.09 2.13 1x7pB1 GLU 190 HB3 0.06 0.12 0.05 -0.04 1.99 2.18 1x7pB1 GLU 190 HG2 0.06 0.01 -0.10 -0.04 2.34 2.27 1x7pB1 GLU 190 HG3 0.05 0.01 0.05 -0.04 2.34 2.42 1x7pB1 VAL 191 H 0.18 0.18 -0.30 -0.55 8.24 7.75 1x7pB1 VAL 191 HA 0.23 0.11 0.53 -0.75 4.13 4.24 1x7pB1 VAL 191 HB 0.51 0.12 0.08 -0.04 2.12 2.79 1x7pB1 VAL 191 HG13 0.35 0.01 -0.16 -0.04 0.97 1.12 1x7pB1 VAL 191 HG23 0.18 0.02 -0.01 -0.04 0.95 1.10 1x7pB1 MET 192 H 0.19 0.30 -0.25 -0.55 8.47 8.17 1x7pB1 MET 192 HA 0.21 0.07 0.43 -0.75 4.52 4.47 1x7pB1 MET 192 HB2 0.06 0.08 0.14 -0.04 2.15 2.39 1x7pB1 MET 192 HB3 0.07 0.01 -0.01 -0.04 2.03 2.06 1x7pB1 MET 192 HG2 0.07 0.08 0.05 -0.04 2.63 2.79 1x7pB1 MET 192 HG3 0.01 -0.01 0.01 -0.04 2.56 2.53 1x7pB1 MET 192 HE3 0.51 -0.00 -0.17 -0.04 2.10 2.39 1x7pB1 ASP 193 H 0.13 0.29 -0.27 -0.55 8.40 8.00 1x7pB1 ASP 193 HA 0.07 0.06 0.43 -0.75 4.63 4.44 1x7pB1 ASP 193 HB2 0.12 0.08 0.11 -0.04 2.71 2.98 1x7pB1 ASP 193 HB3 0.08 0.00 -0.02 -0.04 2.70 2.72 1x7pB1 TRP 194 H 0.32 0.33 -0.23 -0.55 7.97 7.84 1x7pB1 TRP 194 HA 0.01 0.05 0.46 -0.75 4.62 4.38 1x7pB1 TRP 194 HB2 0.03 -0.04 0.09 -0.04 3.23 3.26 1x7pB1 TRP 194 HB3 0.04 0.11 0.17 -0.04 3.23 3.50 1x7pB1 TRP 194 HD1 -0.00 -0.07 -0.09 -0.04 7.22 7.02 1x7pB1 TRP 194 HE1 -0.03 0.11 -0.16 -0.04 10.20 10.08 1x7pB1 TRP 194 HE3 0.04 0.03 -0.04 -0.04 7.59 7.58 1x7pB1 TRP 194 HZ2 -0.08 0.18 -0.13 -0.04 7.44 7.37 1x7pB1 TRP 194 HZ3 0.07 -0.06 -0.13 -0.04 7.13 6.97 1x7pB1 TRP 194 HH2 -0.05 0.00 -0.16 -0.04 7.19 6.94 1x7pB1 VAL 195 H 0.27 0.53 -0.08 -0.55 8.24 8.42 1x7pB1 VAL 195 HA -0.48 0.06 0.30 -0.75 4.13 3.25 1x7pB1 VAL 195 HB 0.13 0.01 0.13 -0.04 2.12 2.34 1x7pB1 VAL 195 HG13 0.01 0.00 -0.20 -0.04 0.97 0.75 1x7pB1 VAL 195 HG23 0.28 0.03 -0.05 -0.04 0.95 1.18 1x7pB1 GLU 196 H 0.01 0.58 -0.16 -0.55 8.60 8.49 1x7pB1 GLU 196 HA -0.04 0.04 0.40 -0.75 4.29 3.94 1x7pB1 GLU 196 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 1x7pB1 GLU 196 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 1x7pB1 GLU 196 HG2 0.03 0.07 0.07 -0.04 2.34 2.48 1x7pB1 GLU 196 HG3 0.02 -0.07 0.00 -0.04 2.34 2.24 1x7pB1 ALA 197 H -0.08 0.36 -0.41 -0.55 8.40 7.73 1x7pB1 ALA 197 HA -0.06 0.00 0.56 -0.75 4.34 4.08 1x7pB1 ALA 197 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 1x7pB1 ARG 198 H -0.39 0.57 -0.02 -0.55 8.46 8.06 1x7pB1 ARG 198 HA -0.29 0.00 0.51 -0.75 4.34 3.81 1x7pB1 ARG 198 HB2 -0.57 0.10 0.15 -0.04 1.90 1.54 1x7pB1 ARG 198 HB3 -0.48 0.01 0.03 -0.04 1.80 1.32 1x7pB1 ARG 198 HG2 -1.39 0.14 -0.02 -0.04 1.67 0.36 1x7pB1 ARG 198 HG3 -1.46 -0.06 -0.06 -0.04 1.67 0.05 1x7pB1 ARG 198 HD2 -0.46 0.01 -0.03 -0.04 3.22 2.70 1x7pB1 ARG 198 HD3 -0.37 0.04 0.03 -0.04 3.22 2.88 1x7pB1 ARG 199 H -0.18 0.37 -0.23 -0.55 8.46 7.87 1x7pB1 ARG 199 HA -0.09 0.13 0.33 -0.75 4.34 3.95 1x7pB1 ARG 199 HB2 -0.06 0.12 0.13 -0.04 1.90 2.04 1x7pB1 ARG 199 HB3 -0.04 -0.10 -0.02 -0.04 1.80 1.60 1x7pB1 ARG 199 HG2 -0.07 -0.02 0.10 -0.04 1.67 1.63 1x7pB1 ARG 199 HG3 -0.08 0.19 -0.01 -0.04 1.67 1.73 1x7pB1 ARG 199 HD2 -0.01 -0.08 -0.02 -0.04 3.22 3.07 1x7pB1 ARG 199 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.12 1x7pB1 ALA 200 H -0.08 0.26 -0.40 -0.55 8.40 7.63 1x7pB1 ALA 200 HA -0.04 -0.03 0.28 -0.75 4.34 3.80 1x7pB1 ALA 200 HB3 -0.04 0.00 0.08 -0.04 1.41 1.42 1x7pB1 ALA 201 H -0.08 0.39 -0.15 -0.55 8.40 8.01 1x7pB1 ALA 201 HA -0.04 -0.02 0.74 -0.75 4.34 4.27 1x7pB1 ALA 201 HB3 -0.06 -0.00 0.09 -0.04 1.41 1.40 1x7pB1 GLY 202 H -0.03 0.04 -0.02 -0.55 8.43 7.87 1x7pB1 GLY 202 HA2 -0.03 0.09 0.13 -0.51 4.01 3.69 1x7pB1 GLY 202 HA3 -0.02 -0.10 0.36 -0.51 4.01 3.74 1x7pB1 THR 203 H -0.06 0.30 -0.00 -0.55 8.28 7.97 1x7pB1 THR 203 HA -0.03 0.06 0.68 -0.75 4.39 4.35 1x7pB1 THR 203 HB -0.14 0.12 0.08 -0.04 4.32 4.33 1x7pB1 THR 203 HG23 -0.08 -0.06 -0.20 -0.04 1.22 0.85 1x7pB1 PRO 204 HA -0.01 0.07 0.32 -0.51 4.44 4.32 1x7pB1 PRO 204 HB2 0.02 0.01 0.15 -0.04 2.28 2.42 1x7pB1 PRO 204 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 1x7pB1 PRO 204 HG2 0.02 0.05 0.11 -0.04 2.03 2.17 1x7pB1 PRO 204 HG3 0.00 -0.01 0.05 -0.04 2.03 2.04 1x7pB1 PRO 204 HD2 0.01 0.14 0.09 -0.04 3.68 3.88 1x7pB1 PRO 204 HD3 -0.01 0.12 -0.06 -0.04 3.65 3.66 1x7pB1 ILE 205 H -0.03 0.42 0.27 -0.55 8.25 8.35 1x7pB1 ILE 205 HA 0.12 0.19 0.19 -0.75 4.18 3.93 1x7pB1 ILE 205 HB -0.05 -0.02 0.06 -0.04 1.89 1.83 1x7pB1 ILE 205 HG12 0.08 -0.04 -0.25 -0.04 1.49 1.24 1x7pB1 ILE 205 HG13 -0.12 0.17 -0.14 -0.04 1.21 1.07 1x7pB1 ILE 205 HG23 0.16 -0.05 -0.38 -0.04 0.93 0.62 1x7pB1 ILE 205 HD13 -0.58 -0.02 -0.10 -0.04 0.88 0.14 1x7pB1 VAL 206 H 0.16 0.60 0.32 -0.55 8.24 8.77 1x7pB1 VAL 206 HA 0.14 0.12 0.94 -0.75 4.13 4.57 1x7pB1 VAL 206 HB 0.28 -0.05 0.10 -0.04 2.12 2.40 1x7pB1 VAL 206 HG13 0.14 0.08 0.01 -0.04 0.97 1.16 1x7pB1 VAL 206 HG23 0.33 -0.01 -0.21 -0.04 0.95 1.01 1x7pB1 LEU 207 H 0.13 0.17 0.18 -0.55 8.37 8.30 1x7pB1 LEU 207 HA 0.11 0.24 0.91 -0.75 4.35 4.85 1x7pB1 LEU 207 HB2 0.13 -0.04 0.22 -0.04 1.64 1.91 1x7pB1 LEU 207 HB3 0.12 -0.04 -0.01 -0.04 1.64 1.67 1x7pB1 LEU 207 HG 0.14 0.05 0.02 -0.04 1.64 1.81 1x7pB1 LEU 207 HD13 0.28 0.03 -0.07 -0.04 0.93 1.13 1x7pB1 LEU 207 HD23 0.16 -0.01 -0.21 -0.04 0.89 0.80 1x7pB1 VAL 208 H 0.03 0.70 0.27 -0.55 8.24 8.69 1x7pB1 VAL 208 HA -0.06 0.26 1.04 -0.75 4.13 4.62 1x7pB1 VAL 208 HB -0.06 -0.04 0.11 -0.04 2.12 2.09 1x7pB1 VAL 208 HG13 -0.43 0.00 -0.17 -0.04 0.97 0.33 1x7pB1 VAL 208 HG23 -0.26 0.03 -0.26 -0.04 0.95 0.41 1x7pB1 GLY 209 H 0.00 0.39 0.27 -0.55 8.43 8.54 1x7pB1 GLY 209 HA2 -0.02 0.03 0.71 -0.51 4.01 4.22 1x7pB1 GLY 209 HA3 0.02 -0.00 0.38 -0.51 4.01 3.89 1x7pB1 THR 210 H -0.01 0.28 0.35 -0.55 8.28 8.34 1x7pB1 THR 210 HA -0.02 0.30 1.00 -0.75 4.39 4.92 1x7pB1 THR 210 HB -0.02 -0.05 0.07 -0.04 4.32 4.29 1x7pB1 THR 210 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.04 1x7pB1 ASP 211 H 0.00 0.66 0.28 -0.55 8.40 8.79 1x7pB1 ASP 211 HA 0.00 0.04 0.62 -0.75 4.63 4.54 1x7pB1 ASP 211 HB2 0.01 0.10 -0.45 -0.04 2.71 2.34 1x7pB1 ASP 211 HB3 0.02 -0.05 -0.18 -0.04 2.70 2.45 1x7pB1 GLU 212 H -0.00 0.18 0.15 -0.55 8.60 8.38 1x7pB1 GLU 212 HA 0.09 0.05 0.40 -0.75 4.29 4.08 1x7pB1 GLU 212 HB2 -0.19 -0.02 0.06 -0.04 2.09 1.90 1x7pB1 GLU 212 HB3 0.25 0.10 0.04 -0.04 1.99 2.33 1x7pB1 GLU 212 HG2 0.03 0.09 0.13 -0.04 2.34 2.55 1x7pB1 GLU 212 HG3 0.02 -0.08 0.14 -0.04 2.34 2.38 1x7pB1 HIS 213 H 0.11 -0.00 -0.45 -0.55 8.41 7.52 1x7pB1 HIS 213 HA 0.00 0.25 0.79 -0.75 4.63 4.92 1x7pB1 HIS 213 HB2 0.01 -0.05 0.00 -0.04 3.26 3.18 1x7pB1 HIS 213 HB3 0.01 0.05 0.12 -0.04 3.20 3.33 1x7pB1 HIS 213 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.90 1x7pB1 HIS 213 HE1 0.01 0.09 -0.05 -0.04 7.75 7.76 1x7pB1 GLY 214 H 0.07 0.31 -0.34 -0.55 8.43 7.92 1x7pB1 GLY 214 HA2 0.04 0.04 0.24 -0.51 4.01 3.81 1x7pB1 GLY 214 HA3 0.02 0.05 0.02 -0.51 4.01 3.59 1x7pB1 ASP 215 H 0.02 0.26 0.14 -0.55 8.40 8.27 1x7pB1 ASP 215 HA 0.01 0.13 0.32 -0.75 4.63 4.34 1x7pB1 ASP 215 HB2 0.03 -0.02 0.16 -0.04 2.71 2.84 1x7pB1 ASP 215 HB3 0.03 0.02 0.13 -0.04 2.70 2.85 1x7pB1 CYS 216 H -0.01 0.13 -0.43 -0.55 8.50 7.64 1x7pB1 CYS 216 HA -0.03 0.07 0.76 -0.75 4.58 4.63 1x7pB1 CYS 216 HB2 0.05 0.10 -0.33 -0.04 2.97 2.75 1x7pB1 CYS 216 HB3 0.00 0.05 -0.10 -0.04 2.97 2.88 1x7pB1 ASP 217 H -0.13 0.16 0.11 -0.55 8.40 7.98 1x7pB1 ASP 217 HA -0.23 0.20 0.65 -0.75 4.63 4.50 1x7pB1 ASP 217 HB2 -0.53 0.01 0.13 -0.04 2.71 2.28 1x7pB1 ASP 217 HB3 -1.37 -0.06 0.09 -0.04 2.70 1.32 1x7pB1 VAL 218 H -0.24 0.49 0.31 -0.55 8.24 8.26 1x7pB1 VAL 218 HA 0.04 0.08 0.20 -0.75 4.13 3.69 1x7pB1 VAL 218 HB 0.02 -0.03 -0.15 -0.04 2.12 1.91 1x7pB1 VAL 218 HG13 0.08 0.01 0.00 -0.04 0.97 1.02 1x7pB1 VAL 218 HG23 0.18 0.01 -0.05 -0.04 0.95 1.05 1x7pB1 PHE 219 H -0.74 0.01 -0.25 -0.55 8.34 6.80 1x7pB1 PHE 219 HA 0.12 0.21 0.54 -0.75 4.62 4.73 1x7pB1 PHE 219 HB2 0.03 0.06 0.09 -0.04 3.15 3.29 1x7pB1 PHE 219 HB3 0.04 0.00 0.05 -0.04 3.06 3.12 1x7pB1 PHE 219 HD2 0.04 0.05 -0.14 -0.04 7.28 7.18 1x7pB1 PHE 219 HE2 0.03 0.02 0.01 -0.04 7.38 7.39 1x7pB1 PHE 219 HZ 0.02 0.01 0.01 -0.04 7.32 7.32 1x7pB1 ASP 220 H -0.21 0.27 -0.36 -0.55 8.40 7.55 1x7pB1 ASP 220 HA 0.09 0.18 0.80 -0.75 4.63 4.95 1x7pB1 ASP 220 HB2 -0.07 0.06 0.03 -0.04 2.71 2.68 1x7pB1 ASP 220 HB3 0.00 -0.00 0.13 -0.04 2.70 2.80 1x7pB1 PHE 221 H 0.11 0.27 -0.33 -0.55 8.34 7.84 1x7pB1 PHE 221 HA -0.25 0.14 0.74 -0.75 4.62 4.49 1x7pB1 PHE 221 HB2 -0.28 -0.03 -0.16 -0.04 3.15 2.65 1x7pB1 PHE 221 HB3 -0.41 0.11 -0.03 -0.04 3.06 2.69 1x7pB1 PHE 221 HD2 -1.40 -0.00 -0.25 -0.04 7.28 5.59 1x7pB1 PHE 221 HE2 -1.08 0.04 -0.19 -0.04 7.38 6.10 1x7pB1 PHE 221 HZ -0.30 0.03 -0.14 -0.04 7.32 6.87 1x7pB1 ASP 222 H -1.57 0.15 0.04 -0.55 8.40 6.47 1x7pB1 ASP 222 HA -0.30 0.15 0.56 -0.75 4.63 4.29 1x7pB1 ASP 222 HB2 -0.37 0.04 0.04 -0.04 2.71 2.37 1x7pB1 ASP 222 HB3 -0.65 0.02 0.19 -0.04 2.70 2.21 1x7pB1 PHE 223 H 0.04 0.36 0.10 -0.55 8.34 8.29 1x7pB1 PHE 223 HA 0.07 0.14 0.55 -0.75 4.62 4.63 1x7pB1 PHE 223 HB2 0.00 0.02 0.11 -0.04 3.15 3.24 1x7pB1 PHE 223 HB3 0.01 0.05 0.18 -0.04 3.06 3.26 1x7pB1 PHE 223 HD2 0.09 0.10 -0.03 -0.04 7.28 7.40 1x7pB1 PHE 223 HE2 0.01 0.08 -0.04 -0.04 7.38 7.40 1x7pB1 PHE 223 HZ -0.09 -0.10 -0.09 -0.04 7.32 7.00 1x7pB1 THR 224 H -0.05 -0.05 -0.45 -0.55 8.28 7.19 1x7pB1 THR 224 HA 0.04 0.18 0.66 -0.75 4.39 4.52 1x7pB1 THR 224 HB 0.00 0.03 0.08 -0.04 4.32 4.39 1x7pB1 THR 224 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.04 1x7pB1 GLN 225 H -0.07 0.16 -0.25 -0.55 8.47 7.76 1x7pB1 GLN 225 HA 0.01 0.14 0.74 -0.75 4.36 4.50 1x7pB1 GLN 225 HB2 0.02 0.15 0.05 -0.04 2.15 2.33 1x7pB1 GLN 225 HB3 -0.04 -0.08 0.09 -0.04 2.02 1.95 1x7pB1 GLN 225 HG2 -0.23 -0.05 0.13 -0.04 2.40 2.21 1x7pB1 GLN 225 HG3 -0.13 0.01 0.03 -0.04 2.39 2.26 1x7pB1 GLN 225 HE21 -0.42 -0.08 0.02 -0.04 6.97 6.45 1x7pB1 GLN 225 HE22 -0.96 0.03 0.07 -0.04 7.69 6.80 1x7pB1 PRO 226 HA 0.21 0.33 0.53 -0.51 4.44 5.00 1x7pB1 PRO 226 HB2 0.19 -0.10 -0.23 -0.04 2.28 2.10 1x7pB1 PRO 226 HB3 0.18 0.01 -0.01 -0.04 2.02 2.16 1x7pB1 PRO 226 HG2 0.08 0.19 -0.26 -0.04 2.03 1.99 1x7pB1 PRO 226 HG3 0.05 -0.02 -0.08 -0.04 2.03 1.94 1x7pB1 PRO 226 HD2 0.04 -0.00 0.23 -0.04 3.68 3.91 1x7pB1 PRO 226 HD3 0.06 0.31 0.21 -0.04 3.65 4.18 1x7pB1 THR 227 H 0.15 0.59 0.13 -0.55 8.28 8.60 1x7pB1 THR 227 HA 0.20 0.17 0.92 -0.75 4.39 4.92 1x7pB1 THR 227 HB 0.13 0.07 0.17 -0.04 4.32 4.66 1x7pB1 THR 227 HG23 0.25 -0.06 -0.21 -0.04 1.22 1.15 1x7pB1 LEU 228 H 0.19 0.59 0.22 -0.55 8.37 8.83 1x7pB1 LEU 228 HA 0.09 0.10 0.70 -0.75 4.35 4.48 1x7pB1 LEU 228 HB2 0.45 0.05 -0.09 -0.04 1.64 2.01 1x7pB1 LEU 228 HB3 0.19 -0.04 0.07 -0.04 1.64 1.83 1x7pB1 LEU 228 HG 0.05 -0.06 -0.39 -0.04 1.64 1.19 1x7pB1 LEU 228 HD13 0.26 0.01 -0.33 -0.04 0.93 0.83 1x7pB1 LEU 228 HD23 0.23 -0.01 -0.15 -0.04 0.89 0.91 1x7pB1 LEU 229 H -0.02 0.69 0.13 -0.55 8.37 8.62 1x7pB1 LEU 229 HA 0.00 0.22 0.72 -0.75 4.35 4.54 1x7pB1 LEU 229 HB2 0.02 0.07 0.08 -0.04 1.64 1.76 1x7pB1 LEU 229 HB3 -0.06 -0.02 0.27 -0.04 1.64 1.78 1x7pB1 LEU 229 HG -0.04 -0.01 -0.22 -0.04 1.64 1.32 1x7pB1 LEU 229 HD13 0.10 0.03 -0.06 -0.04 0.93 0.97 1x7pB1 LEU 229 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.67 1x7pB1 LEU 230 H -0.06 0.65 0.24 -0.55 8.37 8.66 1x7pB1 LEU 230 HA -0.18 0.13 0.82 -0.75 4.35 4.36 1x7pB1 LEU 230 HB2 -0.09 -0.11 0.12 -0.04 1.64 1.51 1x7pB1 LEU 230 HB3 -0.32 -0.07 -0.03 -0.04 1.64 1.19 1x7pB1 LEU 230 HG -0.07 0.06 -0.24 -0.04 1.64 1.35 1x7pB1 LEU 230 HD13 -0.13 -0.01 -0.13 -0.04 0.93 0.62 1x7pB1 LEU 230 HD23 -0.30 -0.01 -0.30 -0.04 0.89 0.24 1x7pB1 ILE 231 H -0.09 0.77 0.45 -0.55 8.25 8.82 1x7pB1 ILE 231 HA -0.05 0.08 0.84 -0.75 4.18 4.30 1x7pB1 ILE 231 HB -0.20 0.04 0.23 -0.04 1.89 1.92 1x7pB1 ILE 231 HG12 -0.13 0.09 -0.22 -0.04 1.49 1.19 1x7pB1 ILE 231 HG13 -0.24 -0.02 -0.05 -0.04 1.21 0.87 1x7pB1 ILE 231 HG23 -0.27 0.01 -0.10 -0.04 0.93 0.53 1x7pB1 ILE 231 HD13 -0.11 0.01 -0.09 -0.04 0.88 0.65 1x7pB1 GLY 232 H 0.02 0.14 0.15 -0.55 8.43 8.20 1x7pB1 GLY 232 HA2 0.09 0.01 0.43 -0.51 4.01 4.03 1x7pB1 GLY 232 HA3 0.06 -0.02 0.06 -0.51 4.01 3.61 1x7pB1 ASN 233 H 0.07 0.29 0.08 -0.55 8.53 8.42 1x7pB1 ASN 233 HA 0.02 -0.07 0.50 -0.75 4.76 4.46 1x7pB1 ASN 233 HB2 0.03 0.22 0.08 -0.04 2.88 3.18 1x7pB1 ASN 233 HB3 0.02 -0.17 -0.09 -0.04 2.79 2.51 1x7pB1 ASN 233 HD21 -0.03 0.34 0.21 -0.04 7.03 7.50 1x7pB1 ASN 233 HD22 0.00 0.15 0.14 -0.04 7.74 7.99 1x7pB1 GLU 234 H 0.02 -0.03 0.21 -0.55 8.60 8.26 1x7pB1 GLU 234 HA 0.05 0.10 0.49 -0.75 4.29 4.18 1x7pB1 GLU 234 HB2 0.01 -0.02 0.16 -0.04 2.09 2.20 1x7pB1 GLU 234 HB3 0.03 0.04 0.11 -0.04 1.99 2.13 1x7pB1 GLU 234 HG2 0.05 -0.01 0.10 -0.04 2.34 2.44 1x7pB1 GLU 234 HG3 0.11 0.03 0.10 -0.04 2.34 2.54 1x7pB1 THR 235 H 0.01 -0.09 0.02 -0.55 8.28 7.67 1x7pB1 THR 235 HA 0.01 0.24 0.90 -0.75 4.39 4.78 1x7pB1 THR 235 HB 0.00 0.05 0.04 -0.04 4.32 4.37 1x7pB1 THR 235 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.12 1x7pB1 ALA 236 H 0.01 -0.06 0.07 -0.55 8.40 7.87 1x7pB1 ALA 236 HA 0.01 0.14 0.75 -0.75 4.34 4.48 1x7pB1 ALA 236 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1x7pB1 GLY 237 H 0.02 0.08 0.00 -0.55 8.43 7.98 1x7pB1 GLY 237 HA2 0.02 0.25 0.66 -0.51 4.01 4.43 1x7pB1 GLY 237 HA3 0.02 0.00 0.42 -0.51 4.01 3.94 1x7pB1 LEU 238 H 0.05 0.16 0.17 -0.55 8.37 8.21 1x7pB1 LEU 238 HA 0.10 0.03 0.70 -0.75 4.35 4.43 1x7pB1 LEU 238 HB2 0.08 0.01 0.11 -0.04 1.64 1.81 1x7pB1 LEU 238 HB3 0.17 0.07 -0.08 -0.04 1.64 1.76 1x7pB1 LEU 238 HG 0.03 0.02 0.01 -0.04 1.64 1.66 1x7pB1 LEU 238 HD13 0.06 0.02 -0.04 -0.04 0.93 0.93 1x7pB1 LEU 238 HD23 -0.02 -0.02 -0.20 -0.04 0.89 0.62 1x7pB1 SER 239 H 0.24 0.10 0.09 -0.55 8.46 8.34 1x7pB1 SER 239 HA 0.08 0.14 0.41 -0.75 4.49 4.36 1x7pB1 SER 239 HB2 0.06 0.01 0.15 -0.04 3.95 4.13 1x7pB1 SER 239 HB3 0.17 0.13 0.12 -0.04 3.93 4.30 1x7pB1 ASN 240 H 0.03 0.18 0.18 -0.55 8.53 8.37 1x7pB1 ASN 240 HA 0.04 0.16 0.55 -0.75 4.76 4.76 1x7pB1 ASN 240 HB2 0.01 0.00 0.15 -0.04 2.88 3.00 1x7pB1 ASN 240 HB3 -0.00 0.05 -0.02 -0.04 2.79 2.77 1x7pB1 ASN 240 HD21 0.01 0.05 0.00 -0.04 7.03 7.06 1x7pB1 ASN 240 HD22 0.02 -0.02 0.02 -0.04 7.74 7.71 1x7pB1 ALA 241 H -0.04 0.04 -0.09 -0.55 8.40 7.77 1x7pB1 ALA 241 HA -0.11 0.18 0.57 -0.75 4.34 4.22 1x7pB1 ALA 241 HB3 -0.25 0.02 0.04 -0.04 1.41 1.17 1x7pB1 TRP 242 H 0.12 0.09 -0.49 -0.55 7.97 7.13 1x7pB1 TRP 242 HA 0.02 0.18 0.64 -0.75 4.62 4.71 1x7pB1 TRP 242 HB2 0.02 -0.01 0.01 -0.04 3.23 3.21 1x7pB1 TRP 242 HB3 0.03 0.05 -0.09 -0.04 3.23 3.19 1x7pB1 TRP 242 HD1 0.03 -0.11 -0.02 -0.04 7.22 7.08 1x7pB1 TRP 242 HE1 0.03 -0.00 -0.08 -0.04 10.20 10.11 1x7pB1 TRP 242 HE3 0.04 0.01 -0.02 -0.04 7.59 7.59 1x7pB1 TRP 242 HZ2 0.05 -0.04 -0.01 -0.04 7.44 7.39 1x7pB1 TRP 242 HZ3 0.07 0.07 -0.08 -0.04 7.13 7.16 1x7pB1 TRP 242 HH2 0.08 0.02 -0.03 -0.04 7.19 7.22 1x7pB1 ARG 243 H 0.16 0.25 -0.14 -0.55 8.46 8.17 1x7pB1 ARG 243 HA 0.11 0.06 0.46 -0.75 4.34 4.22 1x7pB1 ARG 243 HB2 0.06 0.03 0.08 -0.04 1.90 2.02 1x7pB1 ARG 243 HB3 0.05 0.04 -0.02 -0.04 1.80 1.83 1x7pB1 ARG 243 HG2 0.07 -0.03 -0.03 -0.04 1.67 1.64 1x7pB1 ARG 243 HG3 0.11 0.06 -0.04 -0.04 1.67 1.76 1x7pB1 ARG 243 HD2 0.04 -0.04 -0.04 -0.04 3.22 3.14 1x7pB1 ARG 243 HD3 0.04 -0.00 -0.04 -0.04 3.22 3.17 1x7pB1 THR 244 H 0.04 0.22 -0.38 -0.55 8.28 7.60 1x7pB1 THR 244 HA 0.01 0.12 0.50 -0.75 4.39 4.28 1x7pB1 THR 244 HB -0.03 0.03 0.04 -0.04 4.32 4.32 1x7pB1 THR 244 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.08 1x7pB1 LEU 245 H 0.08 0.11 -0.34 -0.55 8.37 7.67 1x7pB1 LEU 245 HA 0.04 0.12 0.41 -0.75 4.35 4.17 1x7pB1 LEU 245 HB2 0.25 -0.00 0.03 -0.04 1.64 1.88 1x7pB1 LEU 245 HB3 0.13 -0.02 0.09 -0.04 1.64 1.79 1x7pB1 LEU 245 HG -0.10 0.17 0.08 -0.04 1.64 1.75 1x7pB1 LEU 245 HD13 -0.36 -0.05 -0.03 -0.04 0.93 0.46 1x7pB1 LEU 245 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.71 1x7pB1 CYS 246 H 0.11 0.10 -0.65 -0.55 8.50 7.52 1x7pB1 CYS 246 HA 0.11 -0.02 0.52 -0.75 4.58 4.44 1x7pB1 CYS 246 HB2 0.06 0.14 0.01 -0.04 2.97 3.14 1x7pB1 CYS 246 HB3 0.05 0.05 -0.10 -0.04 2.97 2.93 1x7pB1 ASP 247 H 0.06 0.29 0.36 -0.55 8.40 8.55 1x7pB1 ASP 247 HA -0.15 0.09 0.63 -0.75 4.63 4.44 1x7pB1 ASP 247 HB2 0.17 0.04 0.21 -0.04 2.71 3.09 1x7pB1 ASP 247 HB3 -0.22 -0.01 0.09 -0.04 2.70 2.51 1x7pB1 TYR 248 H 0.10 0.37 0.24 -0.55 8.29 8.45 1x7pB1 TYR 248 HA -0.02 0.18 0.75 -0.75 4.56 4.72 1x7pB1 TYR 248 HB2 -0.29 -0.02 -0.08 -0.04 3.06 2.63 1x7pB1 TYR 248 HB3 -0.10 -0.01 -0.06 -0.04 2.98 2.77 1x7pB1 TYR 248 HD2 0.09 -0.02 -0.09 -0.04 7.15 7.09 1x7pB1 TYR 248 HE2 0.09 0.00 -0.04 -0.04 6.85 6.86 1x7pB1 THR 249 H 0.06 0.22 0.09 -0.55 8.28 8.10 1x7pB1 THR 249 HA -0.03 0.33 0.88 -0.75 4.39 4.81 1x7pB1 THR 249 HB 0.02 0.05 -0.11 -0.04 4.32 4.23 1x7pB1 THR 249 HG23 0.02 -0.06 0.04 -0.04 1.22 1.19 1x7pB1 VAL 250 H -0.07 0.65 0.24 -0.55 8.24 8.51 1x7pB1 VAL 250 HA -0.06 0.37 0.99 -0.75 4.13 4.68 1x7pB1 VAL 250 HB -0.05 -0.03 -0.11 -0.04 2.12 1.89 1x7pB1 VAL 250 HG13 -0.35 0.02 -0.24 -0.04 0.97 0.35 1x7pB1 VAL 250 HG23 0.02 0.02 -0.15 -0.04 0.95 0.81 1x7pB1 SER 251 H -0.05 0.46 0.28 -0.55 8.46 8.60 1x7pB1 SER 251 HA 0.01 0.07 0.94 -0.75 4.49 4.74 1x7pB1 SER 251 HB2 0.04 0.11 -0.09 -0.04 3.95 3.97 1x7pB1 SER 251 HB3 0.02 -0.14 -0.25 -0.04 3.93 3.52 1x7pB1 ILE 252 H 0.02 0.14 0.10 -0.55 8.25 7.96 1x7pB1 ILE 252 HA 0.04 0.10 0.84 -0.75 4.18 4.40 1x7pB1 ILE 252 HB 0.03 -0.06 0.11 -0.04 1.89 1.93 1x7pB1 ILE 252 HG12 0.04 0.06 -0.04 -0.04 1.49 1.51 1x7pB1 ILE 252 HG13 0.02 -0.10 -0.05 -0.04 1.21 1.04 1x7pB1 ILE 252 HG23 0.06 0.06 -0.10 -0.04 0.93 0.91 1x7pB1 ILE 252 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 1x7pB1 PRO 253 HA 0.04 0.05 0.37 -0.51 4.44 4.39 1x7pB1 PRO 253 HB2 0.11 0.01 0.03 -0.04 2.28 2.39 1x7pB1 PRO 253 HB3 0.08 0.06 0.07 -0.04 2.02 2.19 1x7pB1 PRO 253 HG2 0.35 0.04 0.09 -0.04 2.03 2.46 1x7pB1 PRO 253 HG3 0.07 0.04 0.08 -0.04 2.03 2.18 1x7pB1 PRO 253 HD2 0.19 0.10 0.21 -0.04 3.68 4.14 1x7pB1 PRO 253 HD3 0.05 0.12 0.35 -0.04 3.65 4.12 1x7pB1 MET 254 H 0.03 0.19 0.21 -0.55 8.47 8.35 1x7pB1 MET 254 HA 0.04 0.11 0.74 -0.75 4.52 4.65 1x7pB1 MET 254 HB2 0.05 0.11 0.06 -0.04 2.15 2.33 1x7pB1 MET 254 HB3 0.04 0.05 -0.02 -0.04 2.03 2.06 1x7pB1 MET 254 HG2 0.05 0.18 -0.09 -0.04 2.63 2.74 1x7pB1 MET 254 HG3 0.03 -0.16 0.05 -0.04 2.56 2.44 1x7pB1 MET 254 HE3 0.04 0.03 -0.20 -0.04 2.10 1.93 1x7pB1 ALA 255 H 0.02 0.10 0.14 -0.55 8.40 8.12 1x7pB1 ALA 255 HA 0.02 0.14 0.53 -0.75 4.34 4.28 1x7pB1 ALA 255 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 1x7pB1 GLY 256 H 0.02 0.11 -0.01 -0.55 8.43 8.00 1x7pB1 GLY 256 HA2 0.01 0.25 0.75 -0.51 4.01 4.51 1x7pB1 GLY 256 HA3 0.02 -0.04 0.25 -0.51 4.01 3.72 1x7pB1 SER 257 H 0.02 0.16 0.15 -0.55 8.46 8.24 1x7pB1 SER 257 HA 0.06 0.15 0.52 -0.75 4.49 4.46 1x7pB1 SER 257 HB2 0.02 -0.07 0.14 -0.04 3.95 4.00 1x7pB1 SER 257 HB3 0.04 0.05 0.01 -0.04 3.93 3.99 1x7pB1 ALA 258 H 0.02 0.02 -0.06 -0.55 8.40 7.84 1x7pB1 ALA 258 HA 0.02 0.12 0.36 -0.75 4.34 4.09 1x7pB1 ALA 258 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1x7pB1 SER 259 H 0.03 0.06 -0.55 -0.55 8.46 7.45 1x7pB1 SER 259 HA 0.02 0.10 0.55 -0.75 4.49 4.41 1x7pB1 SER 259 HB2 0.03 -0.06 0.08 -0.04 3.95 3.96 1x7pB1 SER 259 HB3 0.02 0.03 0.01 -0.04 3.93 3.96 1x7pB1 SER 260 H 0.02 0.24 0.23 -0.55 8.46 8.41 1x7pB1 SER 260 HA 0.03 0.06 0.10 -0.75 4.49 3.93 1x7pB1 SER 260 HB2 0.01 -0.09 0.20 -0.04 3.95 4.02 1x7pB1 SER 260 HB3 0.02 0.19 0.23 -0.04 3.93 4.32 1x7pB1 LEU 261 H 0.01 0.17 0.14 -0.55 8.37 8.14 1x7pB1 LEU 261 HA 0.00 0.18 1.00 -0.75 4.35 4.78 1x7pB1 LEU 261 HB2 0.00 -0.01 0.06 -0.04 1.64 1.65 1x7pB1 LEU 261 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 1x7pB1 LEU 261 HG 0.01 -0.02 -0.14 -0.04 1.64 1.45 1x7pB1 LEU 261 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 1x7pB1 LEU 261 HD23 0.00 0.02 -0.06 -0.04 0.89 0.82 1x7pB1 ASN 262 H -0.00 0.13 0.17 -0.55 8.53 8.28 1x7pB1 ASN 262 HA 0.01 0.15 0.60 -0.75 4.76 4.77 1x7pB1 ASN 262 HB2 0.00 0.12 0.14 -0.04 2.88 3.10 1x7pB1 ASN 262 HB3 -0.01 0.01 0.16 -0.04 2.79 2.91 1x7pB1 ASN 262 HD21 0.02 -0.02 0.04 -0.04 7.03 7.02 1x7pB1 ASN 262 HD22 0.02 0.10 0.09 -0.04 7.74 7.91 1x7pB1 ALA 263 H 0.02 0.16 0.15 -0.55 8.40 8.19 1x7pB1 ALA 263 HA -0.04 0.14 0.26 -0.75 4.34 3.94 1x7pB1 ALA 263 HB3 0.02 0.03 0.03 -0.04 1.41 1.46 1x7pB1 ALA 264 H -0.05 0.04 -0.10 -0.55 8.40 7.75 1x7pB1 ALA 264 HA -0.19 0.16 0.38 -0.75 4.34 3.94 1x7pB1 ALA 264 HB3 -0.07 0.03 0.01 -0.04 1.41 1.34 1x7pB1 ASN 265 H -0.05 0.04 -0.31 -0.55 8.53 7.66 1x7pB1 ASN 265 HA -0.05 0.14 0.47 -0.75 4.76 4.56 1x7pB1 ASN 265 HB2 -0.03 0.01 0.09 -0.04 2.88 2.91 1x7pB1 ASN 265 HB3 -0.03 0.06 -0.03 -0.04 2.79 2.75 1x7pB1 ASN 265 HD21 -0.02 0.05 0.01 -0.04 7.03 7.03 1x7pB1 ASN 265 HD22 -0.02 -0.07 0.06 -0.04 7.74 7.68 1x7pB1 ALA 266 H -0.05 0.57 -0.12 -0.55 8.40 8.26 1x7pB1 ALA 266 HA -0.02 0.04 0.39 -0.75 4.34 4.00 1x7pB1 ALA 266 HB3 -0.03 0.01 0.00 -0.04 1.41 1.35 1x7pB1 ALA 267 H -0.10 0.38 -0.31 -0.55 8.40 7.82 1x7pB1 ALA 267 HA -0.10 0.03 0.28 -0.75 4.34 3.80 1x7pB1 ALA 267 HB3 -0.19 0.02 0.04 -0.04 1.41 1.25 1x7pB1 THR 268 H -0.09 0.42 -0.18 -0.55 8.28 7.88 1x7pB1 THR 268 HA -0.07 0.07 0.44 -0.75 4.39 4.08 1x7pB1 THR 268 HB -0.05 0.10 0.17 -0.04 4.32 4.50 1x7pB1 THR 268 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.03 1x7pB1 ALA 269 H -0.03 0.40 -0.31 -0.55 8.40 7.91 1x7pB1 ALA 269 HA 0.08 0.04 0.36 -0.75 4.34 4.06 1x7pB1 ALA 269 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1x7pB1 ILE 270 H -0.06 0.37 -0.21 -0.55 8.25 7.81 1x7pB1 ILE 270 HA -0.13 0.02 0.46 -0.75 4.18 3.77 1x7pB1 ILE 270 HB -0.11 0.07 0.12 -0.04 1.89 1.92 1x7pB1 ILE 270 HG12 -0.02 -0.07 -0.06 -0.04 1.49 1.30 1x7pB1 ILE 270 HG13 -0.03 0.18 0.04 -0.04 1.21 1.36 1x7pB1 ILE 270 HG23 -0.18 0.01 -0.14 -0.04 0.93 0.58 1x7pB1 ILE 270 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.67 1x7pB1 LEU 271 H -0.13 0.62 0.04 -0.55 8.37 8.35 1x7pB1 LEU 271 HA -0.24 0.05 0.51 -0.75 4.35 3.92 1x7pB1 LEU 271 HB2 -0.10 0.14 0.18 -0.04 1.64 1.82 1x7pB1 LEU 271 HB3 -0.09 0.05 -0.06 -0.04 1.64 1.50 1x7pB1 LEU 271 HG -0.12 0.05 -0.04 -0.04 1.64 1.48 1x7pB1 LEU 271 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.70 1x7pB1 LEU 271 HD23 -0.12 -0.01 -0.17 -0.04 0.89 0.55 1x7pB1 TYR 272 H 0.02 0.39 -0.41 -0.55 8.29 7.74 1x7pB1 TYR 272 HA -0.09 0.07 0.41 -0.75 4.56 4.19 1x7pB1 TYR 272 HB2 -0.06 -0.01 0.07 -0.04 3.06 3.01 1x7pB1 TYR 272 HB3 -0.07 0.06 0.16 -0.04 2.98 3.08 1x7pB1 TYR 272 HD2 -0.04 0.05 0.01 -0.04 7.15 7.13 1x7pB1 TYR 272 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.73 1x7pB1 GLU 273 H -0.20 0.45 -0.08 -0.55 8.60 8.23 1x7pB1 GLU 273 HA -0.57 -0.03 0.47 -0.75 4.29 3.40 1x7pB1 GLU 273 HB2 -0.09 -0.05 0.12 -0.04 2.09 2.02 1x7pB1 GLU 273 HB3 -0.30 0.17 0.17 -0.04 1.99 1.99 1x7pB1 GLU 273 HG2 0.11 -0.02 -0.19 -0.04 2.34 2.19 1x7pB1 GLU 273 HG3 -0.03 0.04 -0.28 -0.04 2.34 2.03 1x7pB1 ALA 274 H -0.44 0.45 -0.37 -0.55 8.40 7.50 1x7pB1 ALA 274 HA -0.20 -0.04 0.44 -0.75 4.34 3.79 1x7pB1 ALA 274 HB3 -0.38 0.07 0.13 -0.04 1.41 1.20 1x7pB1 VAL 275 H -0.20 0.49 -0.03 -0.55 8.24 7.96 1x7pB1 VAL 275 HA -0.07 0.07 0.36 -0.75 4.13 3.74 1x7pB1 VAL 275 HB -0.07 0.08 0.18 -0.04 2.12 2.26 1x7pB1 VAL 275 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.81 1x7pB1 VAL 275 HG23 -0.05 0.04 0.12 -0.04 0.95 1.02 1x7pB1 ARG 276 H -0.34 0.46 -0.31 -0.55 8.46 7.71 1x7pB1 ARG 276 HA -0.10 0.01 0.34 -0.75 4.34 3.83 1x7pB1 ARG 276 HB2 -0.56 0.01 0.09 -0.04 1.90 1.39 1x7pB1 ARG 276 HB3 -0.35 0.13 0.15 -0.04 1.80 1.69 1x7pB1 ARG 276 HG2 -0.07 -0.01 -0.20 -0.04 1.67 1.35 1x7pB1 ARG 276 HG3 -0.05 -0.04 0.02 -0.04 1.67 1.56 1x7pB1 ARG 276 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1x7pB1 ARG 276 HD3 -0.13 -0.02 -0.01 -0.04 3.22 3.01 1x7pB1 GLN 277 H -0.10 0.53 -0.16 -0.55 8.47 8.19 1x7pB1 GLN 277 HA -0.02 -0.01 0.45 -0.75 4.36 4.03 1x7pB1 GLN 277 HB2 0.04 0.16 0.14 -0.04 2.15 2.45 1x7pB1 GLN 277 HB3 0.03 -0.10 -0.02 -0.04 2.02 1.88 1x7pB1 GLN 277 HG2 0.04 -0.05 0.06 -0.04 2.40 2.40 1x7pB1 GLN 277 HG3 0.03 0.12 0.11 -0.04 2.39 2.61 1x7pB1 GLN 277 HE21 0.35 0.27 0.13 -0.04 6.97 7.68 1x7pB1 GLN 277 HE22 0.22 -0.08 0.06 -0.04 7.69 7.84 1x7pB1 ARG 278 H -0.03 0.58 -0.16 -0.55 8.46 8.29 1x7pB1 ARG 278 HA 0.00 -0.03 0.31 -0.75 4.34 3.86 1x7pB1 ARG 278 HB2 -0.02 0.09 0.15 -0.04 1.90 2.09 1x7pB1 ARG 278 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.72 1x7pB1 ARG 278 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 1x7pB1 ARG 278 HG3 0.03 -0.04 -0.06 -0.04 1.67 1.55 1x7pB1 ARG 278 HD2 -0.02 -0.04 -0.14 -0.04 3.22 2.98 1x7pB1 ARG 278 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.13 1x7pB1 ILE 279 H -0.02 0.55 -0.18 -0.55 8.25 8.05 1x7pB1 ILE 279 HA -0.00 0.06 0.63 -0.75 4.18 4.11 1x7pB1 ILE 279 HB -0.01 0.06 0.12 -0.04 1.89 2.02 1x7pB1 ILE 279 HG12 0.00 -0.05 0.01 -0.04 1.49 1.41 1x7pB1 ILE 279 HG13 -0.01 0.09 0.04 -0.04 1.21 1.29 1x7pB1 ILE 279 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.78 1x7pB1 ILE 279 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 1x7pB1 SER 280 H -0.02 0.53 -0.13 -0.55 8.46 8.29 1x7pB1 SER 280 HA -0.00 -0.04 0.34 -0.75 4.49 4.03 1x7pB1 SER 280 HB2 -0.01 -0.13 0.07 -0.04 3.95 3.85 1x7pB1 SER 280 HB3 -0.02 0.30 0.21 -0.04 3.93 4.37 1x7pB1 GLY 281 H -0.01 0.54 -0.21 -0.55 8.43 8.21 1x7pB1 GLY 281 HA2 -0.00 0.06 0.13 -0.51 4.01 3.69 1x7pB1 GLY 281 HA3 -0.00 0.15 0.69 -0.51 4.01 4.33