============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 7 1.040 43.267 23.553 43.251 -99.200 -91.000 TRP6 7 1.020 41.301 24.448 44.165 -99.200 -91.000 TYR 8 0.840 38.100 18.338 39.146 -99.200 -91.000 TRP 15 1.040 18.319 16.914 25.537 -99.200 -91.000 TRP6 15 1.020 18.111 14.569 25.519 -99.200 -91.000 HIS 18 0.900 9.616 18.858 20.873 -99.200 -91.000 PHE 27 1.000 33.500 19.898 35.055 -99.200 -91.000 TYR 30 0.840 41.792 20.460 47.002 -99.200 -91.000 TYR 35 0.840 38.661 5.636 47.141 -99.200 -91.000 PHE 38 1.000 34.723 18.336 49.286 -99.200 -91.000 TYR 42 0.840 26.652 29.829 34.284 -99.200 -91.000 TRP 44 1.040 24.598 28.451 28.794 -99.200 -91.000 TRP6 44 1.020 23.334 28.254 26.797 -99.200 -91.000 TYR 50 0.840 8.412 26.431 15.420 -99.200 -91.000 TYR 52 0.840 9.475 29.992 28.463 -99.200 -91.000 TYR 65 0.840 32.354 2.383 42.834 -99.200 -91.000 TYR 74 0.840 30.713 11.972 38.222 -99.200 -91.000 TRP 82 1.040 16.476 27.157 41.086 -99.200 -91.000 TRP6 82 1.020 14.559 28.302 40.370 -99.200 -91.000 TYR 87 0.840 11.890 38.454 25.805 -99.200 -91.000 TYR 91 0.840 0.446 38.400 32.030 -99.200 -91.000 HIS 95 0.900 14.228 37.764 37.837 -99.200 -91.000 PHE 103 1.000 20.230 15.075 45.743 -99.200 -91.000 TYR 109 0.840 34.078 7.063 29.700 -99.200 -91.000 TYR 121 0.840 19.175 12.120 35.242 -99.200 -91.000 TRP 123 1.040 18.345 13.239 41.113 -99.200 -91.000 TRP6 123 1.020 20.251 11.926 40.777 -99.200 -91.000 TYR 134 0.840 45.068 21.082 31.739 -99.200 -91.000 PHE 136 1.000 44.402 23.883 35.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qjpA1 ALA 1 HA -0.16 -0.10 -0.00 -0.75 4.34 3.32 1qjpA1 ALA 1 HB3 -0.16 -0.02 -0.11 -0.04 1.41 1.08 1qjpA1 PRO 2 HA -0.10 0.04 0.41 -0.51 4.44 4.27 1qjpA1 PRO 2 HB2 -0.06 0.06 -0.22 -0.04 2.28 2.01 1qjpA1 PRO 2 HB3 -0.04 -0.05 -0.07 -0.04 2.02 1.82 1qjpA1 PRO 2 HG2 -0.49 -0.03 -0.18 -0.04 2.03 1.29 1qjpA1 PRO 2 HG3 -0.37 0.02 -0.14 -0.04 2.03 1.50 1qjpA1 PRO 2 HD2 -0.21 0.09 -0.07 -0.04 3.68 3.45 1qjpA1 PRO 2 HD3 -0.28 0.11 -0.06 -0.04 3.65 3.37 1qjpA1 LYS 3 H -0.06 0.03 0.06 -0.55 8.42 7.90 1qjpA1 LYS 3 HA -0.07 0.05 0.29 -0.75 4.32 3.84 1qjpA1 LYS 3 HB2 -0.02 -0.08 -0.01 -0.04 1.87 1.72 1qjpA1 LYS 3 HB3 -0.03 0.06 -0.01 -0.04 1.79 1.76 1qjpA1 LYS 3 HG2 -0.04 0.02 0.04 -0.04 1.46 1.44 1qjpA1 LYS 3 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.43 1qjpA1 LYS 3 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1qjpA1 LYS 3 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.61 1qjpA1 LYS 3 HE2 -0.00 -0.11 0.03 -0.04 2.99 2.86 1qjpA1 LYS 3 HE3 0.02 0.08 0.02 -0.04 2.99 3.07 1qjpA1 ASP 4 H -0.07 0.04 0.06 -0.55 8.40 7.88 1qjpA1 ASP 4 HA -0.14 0.02 -0.11 -0.75 4.63 3.64 1qjpA1 ASP 4 HB2 -0.04 -0.07 0.07 -0.04 2.71 2.63 1qjpA1 ASP 4 HB3 -0.05 0.13 0.06 -0.04 2.70 2.79 1qjpA1 ASN 5 H -0.31 0.35 0.32 -0.55 8.53 8.34 1qjpA1 ASN 5 HA -0.47 0.00 0.46 -0.75 4.76 3.99 1qjpA1 ASN 5 HB2 0.03 -0.05 0.05 -0.04 2.88 2.87 1qjpA1 ASN 5 HB3 0.01 0.15 -0.01 -0.04 2.79 2.89 1qjpA1 ASN 5 HD21 0.12 -0.06 0.06 -0.04 7.03 7.11 1qjpA1 ASN 5 HD22 0.07 0.02 0.06 -0.04 7.74 7.85 1qjpA1 THR 6 H -0.44 0.35 0.09 -0.55 8.28 7.73 1qjpA1 THR 6 HA 0.09 0.16 0.84 -0.75 4.39 4.73 1qjpA1 THR 6 HB 0.14 -0.27 0.14 -0.04 4.32 4.29 1qjpA1 THR 6 HG23 0.03 0.10 -0.31 -0.04 1.22 1.00 1qjpA1 TRP 7 H 0.46 0.08 0.23 -0.55 7.97 8.19 1qjpA1 TRP 7 HA 0.14 0.33 1.10 -0.75 4.62 5.43 1qjpA1 TRP 7 HB2 0.11 -0.08 0.13 -0.04 3.23 3.36 1qjpA1 TRP 7 HB3 0.10 0.07 0.21 -0.04 3.23 3.57 1qjpA1 TRP 7 HD1 0.12 -0.01 -0.00 -0.04 7.22 7.28 1qjpA1 TRP 7 HE1 0.12 0.03 -0.06 -0.04 10.20 10.24 1qjpA1 TRP 7 HE3 0.03 0.12 -0.03 -0.04 7.59 7.67 1qjpA1 TRP 7 HZ2 -0.17 -0.00 -0.05 -0.04 7.44 7.18 1qjpA1 TRP 7 HZ3 0.01 -0.01 -0.11 -0.04 7.13 6.97 1qjpA1 TRP 7 HH2 -0.12 -0.01 -0.05 -0.04 7.19 6.96 1qjpA1 TYR 8 H 0.20 0.59 0.47 -0.55 8.29 9.00 1qjpA1 TYR 8 HA 0.29 0.16 0.82 -0.75 4.56 5.08 1qjpA1 TYR 8 HB2 0.08 0.08 -0.01 -0.04 3.06 3.17 1qjpA1 TYR 8 HB3 0.08 -0.00 -0.08 -0.04 2.98 2.94 1qjpA1 TYR 8 HD2 0.16 0.01 -0.41 -0.04 7.15 6.86 1qjpA1 TYR 8 HE2 0.12 0.01 -0.38 -0.04 6.85 6.56 1qjpA1 THR 9 H 0.22 0.64 0.45 -0.55 8.28 9.05 1qjpA1 THR 9 HA 0.01 0.26 1.11 -0.75 4.39 5.02 1qjpA1 THR 9 HB 0.33 -0.03 -0.11 -0.04 4.32 4.47 1qjpA1 THR 9 HG23 0.18 0.00 0.04 -0.04 1.22 1.39 1qjpA1 GLY 10 H -0.50 0.73 0.52 -0.55 8.43 8.64 1qjpA1 GLY 10 HA2 -0.22 0.13 1.10 -0.51 4.01 4.51 1qjpA1 GLY 10 HA3 -0.92 0.02 0.37 -0.51 4.01 2.97 1qjpA1 ALA 11 H -0.05 0.66 0.53 -0.55 8.40 8.99 1qjpA1 ALA 11 HA 0.05 0.24 1.10 -0.75 4.34 4.97 1qjpA1 ALA 11 HB3 0.04 0.00 0.16 -0.04 1.41 1.57 1qjpA1 LYS 12 H 0.13 0.58 0.43 -0.55 8.42 9.00 1qjpA1 LYS 12 HA 0.13 0.24 1.12 -0.75 4.32 5.05 1qjpA1 LYS 12 HB2 0.11 -0.10 -0.14 -0.04 1.87 1.70 1qjpA1 LYS 12 HB3 0.10 0.11 -0.05 -0.04 1.79 1.92 1qjpA1 LYS 12 HG2 0.37 0.07 -0.40 -0.04 1.46 1.46 1qjpA1 LYS 12 HG3 0.46 -0.08 -0.54 -0.04 1.46 1.27 1qjpA1 LYS 12 HD2 0.08 0.02 -0.39 -0.04 1.69 1.36 1qjpA1 LYS 12 HD3 -0.05 -0.03 -0.37 -0.04 1.68 1.19 1qjpA1 LYS 12 HE2 0.11 -0.02 -0.34 -0.04 2.99 2.70 1qjpA1 LYS 12 HE3 0.06 0.02 -0.32 -0.04 2.99 2.71 1qjpA1 LEU 13 H 0.06 0.69 0.51 -0.55 8.37 9.08 1qjpA1 LEU 13 HA -0.06 0.22 1.13 -0.75 4.35 4.90 1qjpA1 LEU 13 HB2 0.02 -0.07 0.21 -0.04 1.64 1.77 1qjpA1 LEU 13 HB3 -0.01 0.07 0.19 -0.04 1.64 1.85 1qjpA1 LEU 13 HG 0.03 -0.07 -0.11 -0.04 1.64 1.45 1qjpA1 LEU 13 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1qjpA1 LEU 13 HD23 0.01 0.03 0.12 -0.04 0.89 1.01 1qjpA1 GLY 14 H -0.12 0.63 0.30 -0.55 8.43 8.69 1qjpA1 GLY 14 HA2 0.06 0.34 1.22 -0.51 4.01 5.12 1qjpA1 GLY 14 HA3 -0.04 -0.03 0.15 -0.51 4.01 3.59 1qjpA1 TRP 15 H 0.15 0.62 0.38 -0.55 7.97 8.57 1qjpA1 TRP 15 HA -0.04 0.34 1.07 -0.75 4.62 5.24 1qjpA1 TRP 15 HB2 -0.02 0.00 -0.10 -0.04 3.23 3.07 1qjpA1 TRP 15 HB3 -0.00 -0.04 0.12 -0.04 3.23 3.27 1qjpA1 TRP 15 HD1 -0.00 0.28 0.20 -0.04 7.22 7.66 1qjpA1 TRP 15 HE1 0.00 -0.02 -0.04 -0.04 10.20 10.09 1qjpA1 TRP 15 HE3 0.01 -0.02 -0.02 -0.04 7.59 7.52 1qjpA1 TRP 15 HZ2 -0.02 -0.00 -0.05 -0.04 7.44 7.32 1qjpA1 TRP 15 HZ3 -0.00 -0.02 -0.03 -0.04 7.13 7.04 1qjpA1 TRP 15 HH2 -0.02 -0.02 -0.03 -0.04 7.19 7.08 1qjpA1 SER 16 H -0.01 0.56 0.41 -0.55 8.46 8.87 1qjpA1 SER 16 HA -0.56 0.14 0.81 -0.75 4.49 4.12 1qjpA1 SER 16 HB2 -0.14 -0.06 0.00 -0.04 3.95 3.71 1qjpA1 SER 16 HB3 -0.10 -0.12 -0.03 -0.04 3.93 3.65 1qjpA1 GLN 17 H -0.34 0.23 0.15 -0.55 8.47 7.95 1qjpA1 GLN 17 HA -0.05 0.41 0.86 -0.75 4.36 4.83 1qjpA1 GLN 17 HB2 -0.20 -0.00 0.14 -0.04 2.15 2.05 1qjpA1 GLN 17 HB3 -0.06 0.00 0.18 -0.04 2.02 2.10 1qjpA1 GLN 17 HG2 0.06 0.14 0.03 -0.04 2.40 2.59 1qjpA1 GLN 17 HG3 -0.48 -0.07 -0.14 -0.04 2.39 1.66 1qjpA1 GLN 17 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1qjpA1 GLN 17 HE22 -0.11 0.01 0.03 -0.04 7.69 7.58 1qjpA1 HIS 31 HA 0.01 -0.04 0.20 -0.75 4.63 4.04 1qjpA1 HIS 31 HB2 0.03 -0.15 0.25 -0.04 3.26 3.36 1qjpA1 HIS 31 HB3 0.03 -0.01 0.10 -0.04 3.20 3.28 1qjpA1 HIS 31 HD2 0.04 -0.03 0.02 -0.04 6.97 6.96 1qjpA1 HIS 31 HE1 0.07 -0.01 -0.10 -0.04 7.75 7.67 1qjpA1 GLU 32 H 0.33 0.09 0.57 -0.55 8.60 9.04 1qjpA1 GLU 32 HA 0.09 0.23 0.67 -0.75 4.29 4.53 1qjpA1 GLU 32 HB2 0.05 -0.09 -0.11 -0.04 2.09 1.90 1qjpA1 GLU 32 HB3 0.04 -0.04 0.36 -0.04 1.99 2.31 1qjpA1 GLU 32 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 1qjpA1 GLU 32 HG3 -0.05 0.23 0.14 -0.04 2.34 2.62 1qjpA1 ASN 33 H 0.20 0.27 0.06 -0.55 8.53 8.51 1qjpA1 ASN 33 HA 0.24 0.29 1.17 -0.75 4.76 5.70 1qjpA1 ASN 33 HB2 0.24 -0.02 0.06 -0.04 2.88 3.12 1qjpA1 ASN 33 HB3 0.34 0.04 -0.03 -0.04 2.79 3.10 1qjpA1 ASN 33 HD21 -0.04 -0.01 -0.08 -0.04 7.03 6.85 1qjpA1 ASN 33 HD22 0.29 0.03 -0.09 -0.04 7.74 7.93 1qjpA1 LYS 34 H 0.20 0.74 0.42 -0.55 8.42 9.22 1qjpA1 LYS 34 HA 0.13 0.28 1.00 -0.75 4.32 4.99 1qjpA1 LYS 34 HB2 0.05 -0.04 0.03 -0.04 1.87 1.87 1qjpA1 LYS 34 HB3 0.08 -0.08 -0.16 -0.04 1.79 1.59 1qjpA1 LYS 34 HG2 0.10 -0.00 -0.36 -0.04 1.46 1.16 1qjpA1 LYS 34 HG3 0.07 -0.03 -0.43 -0.04 1.46 1.03 1qjpA1 LYS 34 HD2 0.02 -0.00 -0.20 -0.04 1.69 1.46 1qjpA1 LYS 34 HD3 0.08 -0.02 -0.26 -0.04 1.68 1.43 1qjpA1 LYS 34 HE2 0.02 -0.01 -0.16 -0.04 2.99 2.80 1qjpA1 LYS 34 HE3 0.05 -0.02 -0.18 -0.04 2.99 2.80 1qjpA1 LEU 35 H 0.11 0.62 0.43 -0.55 8.37 8.99 1qjpA1 LEU 35 HA 0.07 0.35 1.10 -0.75 4.35 5.11 1qjpA1 LEU 35 HB2 0.06 -0.02 0.14 -0.04 1.64 1.77 1qjpA1 LEU 35 HB3 -0.01 0.02 0.19 -0.04 1.64 1.79 1qjpA1 LEU 35 HG 0.15 -0.06 -0.34 -0.04 1.64 1.35 1qjpA1 LEU 35 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.84 1qjpA1 LEU 35 HD23 -0.02 0.02 0.14 -0.04 0.89 0.99 1qjpA1 GLY 36 H -0.23 0.56 0.45 -0.55 8.43 8.66 1qjpA1 GLY 36 HA2 -1.52 0.02 0.48 -0.51 4.01 2.48 1qjpA1 GLY 36 HA3 -1.33 0.29 0.58 -0.51 4.01 3.04 1qjpA1 ALA 37 H -1.84 0.33 0.39 -0.55 8.40 6.74 1qjpA1 ALA 37 HA -0.21 0.13 0.90 -0.75 4.34 4.40 1qjpA1 ALA 37 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1qjpA1 GLY 38 H 0.03 0.52 0.46 -0.55 8.43 8.90 1qjpA1 GLY 38 HA2 0.15 0.10 0.80 -0.51 4.01 4.55 1qjpA1 GLY 38 HA3 0.05 0.06 0.48 -0.51 4.01 4.09 1qjpA1 ALA 39 H 0.26 0.73 0.52 -0.55 8.40 9.36 1qjpA1 ALA 39 HA 0.10 0.23 1.11 -0.75 4.34 5.03 1qjpA1 ALA 39 HB3 0.14 -0.01 0.15 -0.04 1.41 1.65 1qjpA1 PHE 40 H -0.21 0.64 0.39 -0.55 8.34 8.61 1qjpA1 PHE 40 HA 0.11 0.27 0.86 -0.75 4.62 5.11 1qjpA1 PHE 40 HB2 0.10 0.06 0.00 -0.04 3.15 3.27 1qjpA1 PHE 40 HB3 0.10 0.00 -0.15 -0.04 3.06 2.97 1qjpA1 PHE 40 HD2 0.16 0.01 -0.48 -0.04 7.28 6.92 1qjpA1 PHE 40 HE2 0.20 0.04 -0.38 -0.04 7.38 7.19 1qjpA1 PHE 40 HZ 0.09 0.02 -0.39 -0.04 7.32 6.99 1qjpA1 GLY 41 H 0.23 0.68 0.46 -0.55 8.43 9.25 1qjpA1 GLY 41 HA2 0.04 0.23 1.04 -0.51 4.01 4.81 1qjpA1 GLY 41 HA3 0.10 -0.01 0.51 -0.51 4.01 4.10 1qjpA1 GLY 42 H -0.35 0.61 0.44 -0.55 8.43 8.59 1qjpA1 GLY 42 HA2 -0.05 0.23 0.98 -0.51 4.01 4.66 1qjpA1 GLY 42 HA3 -0.67 -0.01 0.31 -0.51 4.01 3.13 1qjpA1 TYR 43 H -0.03 0.58 0.39 -0.55 8.29 8.68 1qjpA1 TYR 43 HA -0.59 0.24 0.97 -0.75 4.56 4.42 1qjpA1 TYR 43 HB2 -1.51 -0.01 -0.03 -0.04 3.06 1.47 1qjpA1 TYR 43 HB3 -0.34 -0.05 0.17 -0.04 2.98 2.72 1qjpA1 TYR 43 HD2 -1.36 -0.07 -0.18 -0.04 7.15 5.51 1qjpA1 TYR 43 HE2 -0.21 -0.00 -0.14 -0.04 6.85 6.46 1qjpA1 GLN 44 H -0.51 0.74 0.32 -0.55 8.47 8.48 1qjpA1 GLN 44 HA -0.16 0.06 1.00 -0.75 4.36 4.50 1qjpA1 GLN 44 HB2 -0.02 -0.08 -0.09 -0.04 2.15 1.92 1qjpA1 GLN 44 HB3 -0.22 0.14 -0.12 -0.04 2.02 1.77 1qjpA1 GLN 44 HG2 -0.14 0.33 -0.32 -0.04 2.40 2.22 1qjpA1 GLN 44 HG3 -0.16 -0.02 -0.22 -0.04 2.39 1.95 1qjpA1 GLN 44 HE21 -0.12 -0.09 -0.46 -0.04 6.97 6.25 1qjpA1 GLN 44 HE22 -0.14 0.43 -0.17 -0.04 7.69 7.77 1qjpA1 VAL 45 H -0.17 0.72 0.50 -0.55 8.24 8.75 1qjpA1 VAL 45 HA -0.16 0.04 0.87 -0.75 4.13 4.13 1qjpA1 VAL 45 HB -0.01 0.04 0.16 -0.04 2.12 2.28 1qjpA1 VAL 45 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.91 1qjpA1 VAL 45 HG23 0.28 -0.00 -0.04 -0.04 0.95 1.14 1qjpA1 ASN 46 H -0.09 0.43 0.35 -0.55 8.53 8.68 1qjpA1 ASN 46 HA -0.08 0.15 0.58 -0.75 4.76 4.66 1qjpA1 ASN 46 HB2 0.01 0.06 0.18 -0.04 2.88 3.09 1qjpA1 ASN 46 HB3 0.01 0.11 -0.13 -0.04 2.79 2.74 1qjpA1 ASN 46 HD21 0.07 0.01 -0.02 -0.04 7.03 7.06 1qjpA1 ASN 46 HD22 0.05 0.06 -0.08 -0.04 7.74 7.73 1qjpA1 PRO 47 HA -0.26 0.21 0.20 -0.51 4.44 4.09 1qjpA1 PRO 47 HB2 -1.12 0.00 0.02 -0.04 2.28 1.14 1qjpA1 PRO 47 HB3 -0.38 0.12 0.09 -0.04 2.02 1.81 1qjpA1 PRO 47 HG2 -0.21 0.02 0.08 -0.04 2.03 1.87 1qjpA1 PRO 47 HG3 -0.18 0.09 0.05 -0.04 2.03 1.95 1qjpA1 PRO 47 HD2 -0.11 0.07 0.20 -0.04 3.68 3.80 1qjpA1 PRO 47 HD3 -0.11 0.11 0.21 -0.04 3.65 3.83 1qjpA1 TYR 48 H -0.11 -0.09 -0.44 -0.55 8.29 7.10 1qjpA1 TYR 48 HA -0.00 0.35 0.94 -0.75 4.56 5.09 1qjpA1 TYR 48 HB2 -0.01 -0.07 -0.01 -0.04 3.06 2.93 1qjpA1 TYR 48 HB3 0.02 0.05 0.18 -0.04 2.98 3.19 1qjpA1 TYR 48 HD2 0.03 0.15 0.10 -0.04 7.15 7.39 1qjpA1 TYR 48 HE2 0.02 -0.00 0.03 -0.04 6.85 6.86 1qjpA1 VAL 49 H -0.03 0.17 0.05 -0.55 8.24 7.87 1qjpA1 VAL 49 HA -0.11 0.48 1.28 -0.75 4.13 5.03 1qjpA1 VAL 49 HB -0.04 -0.13 0.15 -0.04 2.12 2.06 1qjpA1 VAL 49 HG13 -0.30 -0.00 -0.09 -0.04 0.97 0.53 1qjpA1 VAL 49 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.81 1qjpA1 GLY 50 H -0.30 0.75 0.46 -0.55 8.43 8.79 1qjpA1 GLY 50 HA2 -0.23 0.08 0.96 -0.51 4.01 4.32 1qjpA1 GLY 50 HA3 -0.12 0.03 0.38 -0.51 4.01 3.79 1qjpA1 PHE 51 H 0.06 0.63 0.44 -0.55 8.34 8.92 1qjpA1 PHE 51 HA 0.03 0.22 1.15 -0.75 4.62 5.26 1qjpA1 PHE 51 HB2 0.03 -0.04 0.11 -0.04 3.15 3.21 1qjpA1 PHE 51 HB3 0.02 0.05 0.07 -0.04 3.06 3.16 1qjpA1 PHE 51 HD2 0.05 0.05 0.03 -0.04 7.28 7.36 1qjpA1 PHE 51 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.34 1qjpA1 PHE 51 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 1qjpA1 GLU 52 H 0.16 0.70 0.40 -0.55 8.60 9.31 1qjpA1 GLU 52 HA 0.11 0.29 1.37 -0.75 4.29 5.30 1qjpA1 GLU 52 HB2 0.06 -0.07 -0.17 -0.04 2.09 1.87 1qjpA1 GLU 52 HB3 0.13 0.06 -0.20 -0.04 1.99 1.94 1qjpA1 GLU 52 HG2 0.16 0.04 -0.34 -0.04 2.34 2.16 1qjpA1 GLU 52 HG3 0.10 -0.09 -0.48 -0.04 2.34 1.83 1qjpA1 MET 53 H 0.14 0.70 0.45 -0.55 8.47 9.22 1qjpA1 MET 53 HA 0.10 0.33 1.15 -0.75 4.52 5.34 1qjpA1 MET 53 HB2 0.10 -0.04 0.09 -0.04 2.15 2.27 1qjpA1 MET 53 HB3 0.12 -0.05 0.22 -0.04 2.03 2.27 1qjpA1 MET 53 HG2 0.11 -0.02 -0.04 -0.04 2.63 2.63 1qjpA1 MET 53 HG3 0.09 0.16 0.19 -0.04 2.56 2.95 1qjpA1 MET 53 HE3 0.06 -0.00 0.00 -0.04 2.10 2.12 1qjpA1 GLY 54 H 0.11 0.58 0.35 -0.55 8.43 8.93 1qjpA1 GLY 54 HA2 0.23 0.26 1.01 -0.51 4.01 5.00 1qjpA1 GLY 54 HA3 0.16 -0.01 0.35 -0.51 4.01 4.00 1qjpA1 TYR 55 H 0.26 0.76 0.42 -0.55 8.29 9.18 1qjpA1 TYR 55 HA 0.11 0.34 1.05 -0.75 4.56 5.31 1qjpA1 TYR 55 HB2 0.10 -0.01 0.07 -0.04 3.06 3.18 1qjpA1 TYR 55 HB3 0.12 -0.07 0.19 -0.04 2.98 3.18 1qjpA1 TYR 55 HD2 0.15 -0.05 -0.04 -0.04 7.15 7.17 1qjpA1 TYR 55 HE2 0.23 -0.03 -0.07 -0.04 6.85 6.94 1qjpA1 ASP 56 H -0.37 0.58 0.38 -0.55 8.40 8.45 1qjpA1 ASP 56 HA -0.20 0.19 1.02 -0.75 4.63 4.89 1qjpA1 ASP 56 HB2 -0.11 -0.04 -0.13 -0.04 2.71 2.38 1qjpA1 ASP 56 HB3 -0.15 0.07 -0.08 -0.04 2.70 2.49 1qjpA1 TRP 57 H -0.38 0.70 0.44 -0.55 7.97 8.19 1qjpA1 TRP 57 HA -0.10 0.30 0.99 -0.75 4.62 5.05 1qjpA1 TRP 57 HB2 0.03 0.07 0.20 -0.04 3.23 3.49 1qjpA1 TRP 57 HB3 -0.05 -0.04 0.06 -0.04 3.23 3.16 1qjpA1 TRP 57 HD1 0.17 -0.01 -0.04 -0.04 7.22 7.30 1qjpA1 TRP 57 HE1 0.11 -0.00 -0.03 -0.04 10.20 10.24 1qjpA1 TRP 57 HE3 0.06 0.07 -0.31 -0.04 7.59 7.37 1qjpA1 TRP 57 HZ2 0.06 0.01 -0.01 -0.04 7.44 7.46 1qjpA1 TRP 57 HZ3 0.06 0.05 0.04 -0.04 7.13 7.24 1qjpA1 TRP 57 HH2 0.06 0.02 0.00 -0.04 7.19 7.23 1qjpA1 LEU 58 H 0.31 0.68 0.40 -0.55 8.37 9.21 1qjpA1 LEU 58 HA -0.16 0.15 0.63 -0.75 4.35 4.22 1qjpA1 LEU 58 HB2 0.06 -0.04 -0.07 -0.04 1.64 1.54 1qjpA1 LEU 58 HB3 0.05 0.01 -0.21 -0.04 1.64 1.44 1qjpA1 LEU 58 HG -0.09 -0.02 -0.60 -0.04 1.64 0.88 1qjpA1 LEU 58 HD13 -0.04 0.00 -0.26 -0.04 0.93 0.59 1qjpA1 LEU 58 HD23 -0.09 -0.00 -0.41 -0.04 0.89 0.34 1qjpA1 GLY 59 H 0.16 0.69 0.35 -0.55 8.43 9.08 1qjpA1 GLY 59 HA2 0.27 0.26 1.15 -0.51 4.01 5.18 1qjpA1 GLY 59 HA3 0.40 0.00 0.39 -0.51 4.01 4.29 1qjpA1 ARG 60 H 0.18 0.48 0.37 -0.55 8.46 8.94 1qjpA1 ARG 60 HA 0.11 0.12 0.58 -0.75 4.34 4.38 1qjpA1 ARG 60 HB2 0.12 -0.01 0.14 -0.04 1.90 2.10 1qjpA1 ARG 60 HB3 0.06 -0.07 -0.04 -0.04 1.80 1.70 1qjpA1 ARG 60 HG2 -0.04 0.10 -0.20 -0.04 1.67 1.50 1qjpA1 ARG 60 HG3 0.04 0.12 0.04 -0.04 1.67 1.82 1qjpA1 ARG 60 HD2 -0.11 0.02 0.01 -0.04 3.22 3.10 1qjpA1 ARG 60 HD3 -0.06 -0.04 -0.06 -0.04 3.22 3.02 1qjpA1 MET 61 H 0.09 0.56 0.41 -0.55 8.47 8.99 1qjpA1 MET 61 HA 0.08 0.11 0.76 -0.75 4.52 4.72 1qjpA1 MET 61 HB2 0.11 -0.02 0.09 -0.04 2.15 2.29 1qjpA1 MET 61 HB3 0.08 0.02 0.08 -0.04 2.03 2.17 1qjpA1 MET 61 HG2 0.12 0.03 0.03 -0.04 2.63 2.76 1qjpA1 MET 61 HG3 0.09 -0.05 -0.04 -0.04 2.56 2.52 1qjpA1 MET 61 HE3 0.10 -0.03 0.03 -0.04 2.10 2.16 1qjpA1 PRO 62 HA -0.14 0.03 0.56 -0.51 4.44 4.38 1qjpA1 PRO 62 HB2 0.15 0.01 0.03 -0.04 2.28 2.43 1qjpA1 PRO 62 HB3 0.02 0.01 0.08 -0.04 2.02 2.10 1qjpA1 PRO 62 HG2 0.07 0.01 0.11 -0.04 2.03 2.18 1qjpA1 PRO 62 HG3 0.02 0.06 0.14 -0.04 2.03 2.21 1qjpA1 PRO 62 HD2 0.07 0.07 0.25 -0.04 3.68 4.03 1qjpA1 PRO 62 HD3 0.05 0.24 0.34 -0.04 3.65 4.24 1qjpA1 TYR 63 H -0.47 0.12 0.14 -0.55 8.29 7.53 1qjpA1 TYR 63 HA -0.12 0.07 0.24 -0.75 4.56 3.99 1qjpA1 TYR 63 HB2 -0.02 0.07 -0.09 -0.04 3.06 2.98 1qjpA1 TYR 63 HB3 -0.05 0.01 0.07 -0.04 2.98 2.97 1qjpA1 TYR 63 HD2 -0.03 0.02 -0.08 -0.04 7.15 7.03 1qjpA1 TYR 63 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 1qjpA1 ALA 71 HA 0.10 -0.05 0.20 -0.75 4.34 3.84 1qjpA1 ALA 71 HB3 0.22 -0.02 -0.06 -0.04 1.41 1.51 1qjpA1 TYR 72 H 0.29 0.17 0.17 -0.55 8.29 8.37 1qjpA1 TYR 72 HA 0.09 0.32 0.42 -0.75 4.56 4.64 1qjpA1 TYR 72 HB2 0.05 -0.07 0.20 -0.04 3.06 3.20 1qjpA1 TYR 72 HB3 0.06 -0.00 -0.05 -0.04 2.98 2.95 1qjpA1 TYR 72 HD2 0.05 -0.03 -0.23 -0.04 7.15 6.90 1qjpA1 TYR 72 HE2 0.04 0.03 0.01 -0.04 6.85 6.89 1qjpA1 LYS 73 H 0.09 0.67 0.25 -0.55 8.42 8.88 1qjpA1 LYS 73 HA 0.21 0.32 1.08 -0.75 4.32 5.18 1qjpA1 LYS 73 HB2 0.12 -0.03 -0.15 -0.04 1.87 1.77 1qjpA1 LYS 73 HB3 0.10 -0.04 0.11 -0.04 1.79 1.93 1qjpA1 LYS 73 HG2 0.15 0.02 -0.07 -0.04 1.46 1.52 1qjpA1 LYS 73 HG3 0.14 0.02 0.03 -0.04 1.46 1.60 1qjpA1 LYS 73 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 1qjpA1 LYS 73 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.61 1qjpA1 LYS 73 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1qjpA1 LYS 73 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.88 1qjpA1 ALA 74 H 0.21 0.69 0.47 -0.55 8.40 9.23 1qjpA1 ALA 74 HA 0.17 0.26 1.04 -0.75 4.34 5.06 1qjpA1 ALA 74 HB3 0.08 -0.01 0.03 -0.04 1.41 1.46 1qjpA1 GLN 75 H 0.21 0.68 0.46 -0.55 8.47 9.28 1qjpA1 GLN 75 HA 0.10 0.28 1.11 -0.75 4.36 5.10 1qjpA1 GLN 75 HB2 0.21 -0.06 0.11 -0.04 2.15 2.37 1qjpA1 GLN 75 HB3 0.28 0.01 0.13 -0.04 2.02 2.40 1qjpA1 GLN 75 HG2 0.29 0.02 0.05 -0.04 2.40 2.72 1qjpA1 GLN 75 HG3 0.20 -0.06 -0.35 -0.04 2.39 2.13 1qjpA1 GLN 75 HE21 0.08 -0.02 -0.07 -0.04 6.97 6.92 1qjpA1 GLN 75 HE22 0.11 0.00 -0.12 -0.04 7.69 7.64 1qjpA1 GLY 76 H -0.08 0.58 0.42 -0.55 8.43 8.80 1qjpA1 GLY 76 HA2 0.20 0.27 0.89 -0.51 4.01 4.86 1qjpA1 GLY 76 HA3 0.12 -0.02 0.32 -0.51 4.01 3.93 1qjpA1 VAL 77 H 0.14 0.71 0.44 -0.55 8.24 8.98 1qjpA1 VAL 77 HA 0.19 0.36 1.16 -0.75 4.13 5.08 1qjpA1 VAL 77 HB 0.11 -0.06 0.22 -0.04 2.12 2.36 1qjpA1 VAL 77 HG13 0.11 0.01 0.02 -0.04 0.97 1.07 1qjpA1 VAL 77 HG23 0.27 -0.01 -0.01 -0.04 0.95 1.15 1qjpA1 GLN 78 H 0.10 0.63 0.43 -0.55 8.47 9.08 1qjpA1 GLN 78 HA 0.04 0.28 1.14 -0.75 4.36 5.06 1qjpA1 GLN 78 HB2 -0.01 0.06 -0.13 -0.04 2.15 2.03 1qjpA1 GLN 78 HB3 0.02 -0.03 -0.32 -0.04 2.02 1.66 1qjpA1 GLN 78 HG2 0.05 0.01 -0.15 -0.04 2.40 2.27 1qjpA1 GLN 78 HG3 0.03 -0.06 -0.28 -0.04 2.39 2.04 1qjpA1 GLN 78 HE21 -0.05 0.02 -0.31 -0.04 6.97 6.60 1qjpA1 GLN 78 HE22 -0.00 -0.00 -0.34 -0.04 7.69 7.31 1qjpA1 LEU 79 H 0.01 0.63 0.35 -0.55 8.37 8.81 1qjpA1 LEU 79 HA 0.06 0.30 1.03 -0.75 4.35 4.98 1qjpA1 LEU 79 HB2 0.04 -0.01 0.02 -0.04 1.64 1.65 1qjpA1 LEU 79 HB3 0.02 -0.06 0.23 -0.04 1.64 1.80 1qjpA1 LEU 79 HG 0.04 -0.00 -0.09 -0.04 1.64 1.54 1qjpA1 LEU 79 HD13 0.06 0.05 0.04 -0.04 0.93 1.03 1qjpA1 LEU 79 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.83 1qjpA1 THR 80 H 0.08 0.71 0.37 -0.55 8.28 8.89 1qjpA1 THR 80 HA 0.03 0.19 0.96 -0.75 4.39 4.81 1qjpA1 THR 80 HB -0.01 0.08 -0.07 -0.04 4.32 4.27 1qjpA1 THR 80 HG23 -0.07 -0.04 -0.51 -0.04 1.22 0.55 1qjpA1 ALA 81 H 0.08 0.65 0.45 -0.55 8.40 9.03 1qjpA1 ALA 81 HA 0.10 0.16 1.00 -0.75 4.34 4.85 1qjpA1 ALA 81 HB3 0.13 0.00 0.16 -0.04 1.41 1.66 1qjpA1 LYS 82 H -0.25 0.82 0.36 -0.55 8.42 8.79 1qjpA1 LYS 82 HA 0.00 0.35 1.07 -0.75 4.32 4.99 1qjpA1 LYS 82 HB2 -0.06 -0.07 -0.27 -0.04 1.87 1.43 1qjpA1 LYS 82 HB3 -0.11 -0.10 -0.07 -0.04 1.79 1.47 1qjpA1 LYS 82 HG2 -0.11 0.02 -0.38 -0.04 1.46 0.95 1qjpA1 LYS 82 HG3 -0.06 0.06 -0.24 -0.04 1.46 1.18 1qjpA1 LYS 82 HD2 -0.40 -0.03 -0.32 -0.04 1.69 0.90 1qjpA1 LYS 82 HD3 -0.16 -0.05 -0.29 -0.04 1.68 1.14 1qjpA1 LYS 82 HE2 -1.10 0.01 -0.33 -0.04 2.99 1.53 1qjpA1 LYS 82 HE3 -0.72 -0.02 -0.32 -0.04 2.99 1.89 1qjpA1 LEU 83 H 0.06 0.62 0.38 -0.55 8.37 8.88 1qjpA1 LEU 83 HA 0.02 0.42 1.21 -0.75 4.35 5.25 1qjpA1 LEU 83 HB2 0.08 -0.06 0.20 -0.04 1.64 1.81 1qjpA1 LEU 83 HB3 0.08 0.02 0.09 -0.04 1.64 1.79 1qjpA1 LEU 83 HG 0.01 0.04 0.02 -0.04 1.64 1.67 1qjpA1 LEU 83 HD13 0.02 -0.06 -0.22 -0.04 0.93 0.63 1qjpA1 LEU 83 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.87 1qjpA1 GLY 84 H 0.13 0.67 0.43 -0.55 8.43 9.10 1qjpA1 GLY 84 HA2 0.14 0.13 1.07 -0.51 4.01 4.84 1qjpA1 GLY 84 HA3 0.09 0.01 0.33 -0.51 4.01 3.93 1qjpA1 TYR 85 H -0.06 0.58 0.41 -0.55 8.29 8.67 1qjpA1 TYR 85 HA 0.17 0.18 0.65 -0.75 4.56 4.81 1qjpA1 TYR 85 HB2 0.16 0.00 0.13 -0.04 3.06 3.30 1qjpA1 TYR 85 HB3 0.13 0.04 -0.28 -0.04 2.98 2.83 1qjpA1 TYR 85 HD2 0.04 -0.00 -0.23 -0.04 7.15 6.92 1qjpA1 TYR 85 HE2 0.01 -0.00 -0.08 -0.04 6.85 6.74 1qjpA1 PRO 86 HA -0.04 0.15 0.73 -0.51 4.44 4.77 1qjpA1 PRO 86 HB2 0.03 -0.01 -0.08 -0.04 2.28 2.19 1qjpA1 PRO 86 HB3 -0.02 0.13 0.06 -0.04 2.02 2.15 1qjpA1 PRO 86 HG2 0.12 -0.03 0.09 -0.04 2.03 2.17 1qjpA1 PRO 86 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 1qjpA1 PRO 86 HD2 0.37 0.05 0.22 -0.04 3.68 4.28 1qjpA1 PRO 86 HD3 0.10 0.21 0.16 -0.04 3.65 4.08 1qjpA1 ILE 87 H -0.08 0.52 0.50 -0.55 8.25 8.63 1qjpA1 ILE 87 HA 0.05 0.07 0.61 -0.75 4.18 4.16 1qjpA1 ILE 87 HB -0.08 -0.02 0.08 -0.04 1.89 1.83 1qjpA1 ILE 87 HG12 -0.22 0.00 -0.01 -0.04 1.49 1.21 1qjpA1 ILE 87 HG13 -0.12 -0.03 -0.03 -0.04 1.21 0.98 1qjpA1 ILE 87 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1qjpA1 ILE 87 HD13 -0.07 0.01 -0.02 -0.04 0.88 0.75 1qjpA1 THR 88 H -0.04 0.48 0.30 -0.55 8.28 8.48 1qjpA1 THR 88 HA 0.01 0.31 0.90 -0.75 4.39 4.86 1qjpA1 THR 88 HB 0.00 -0.10 0.24 -0.04 4.32 4.41 1qjpA1 THR 88 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.10 1qjpA1 ASP 89 H 0.00 0.14 0.15 -0.55 8.40 8.14 1qjpA1 ASP 89 HA -0.01 0.14 0.42 -0.75 4.63 4.43 1qjpA1 ASP 89 HB2 -0.00 -0.07 0.09 -0.04 2.71 2.69 1qjpA1 ASP 89 HB3 -0.01 0.07 -0.03 -0.04 2.70 2.69 1qjpA1 ASP 90 H -0.01 -0.07 -0.17 -0.55 8.40 7.60 1qjpA1 ASP 90 HA -0.01 0.31 0.96 -0.75 4.63 5.13 1qjpA1 ASP 90 HB2 0.02 -0.09 0.03 -0.04 2.71 2.63 1qjpA1 ASP 90 HB3 0.05 0.03 0.05 -0.04 2.70 2.79 1qjpA1 LEU 91 H -0.04 -0.05 -0.13 -0.55 8.37 7.60 1qjpA1 LEU 91 HA -0.17 0.39 1.13 -0.75 4.35 4.96 1qjpA1 LEU 91 HB2 -0.08 -0.13 0.09 -0.04 1.64 1.48 1qjpA1 LEU 91 HB3 -0.14 -0.10 0.02 -0.04 1.64 1.38 1qjpA1 LEU 91 HG -0.15 -0.03 -0.06 -0.04 1.64 1.35 1qjpA1 LEU 91 HD13 -0.17 0.00 -0.09 -0.04 0.93 0.63 1qjpA1 LEU 91 HD23 -0.87 0.03 -0.10 -0.04 0.89 -0.08 1qjpA1 ASP 92 H -0.14 0.70 0.39 -0.55 8.40 8.80 1qjpA1 ASP 92 HA -0.12 0.16 1.18 -0.75 4.63 5.09 1qjpA1 ASP 92 HB2 -0.05 -0.06 0.03 -0.04 2.71 2.59 1qjpA1 ASP 92 HB3 -0.04 0.09 -0.15 -0.04 2.70 2.56 1qjpA1 ILE 93 H -0.31 0.60 0.42 -0.55 8.25 8.41 1qjpA1 ILE 93 HA -0.19 0.23 1.05 -0.75 4.18 4.51 1qjpA1 ILE 93 HB -0.66 0.00 0.18 -0.04 1.89 1.37 1qjpA1 ILE 93 HG12 -0.25 -0.08 -0.08 -0.04 1.49 1.04 1qjpA1 ILE 93 HG13 -0.21 -0.02 0.03 -0.04 1.21 0.97 1qjpA1 ILE 93 HG23 -0.18 0.00 0.05 -0.04 0.93 0.76 1qjpA1 ILE 93 HD13 -0.16 0.02 0.08 -0.04 0.88 0.78 1qjpA1 TYR 94 H -0.31 0.62 0.39 -0.55 8.29 8.43 1qjpA1 TYR 94 HA -0.03 0.23 0.92 -0.75 4.56 4.93 1qjpA1 TYR 94 HB2 -0.04 0.08 -0.09 -0.04 3.06 2.97 1qjpA1 TYR 94 HB3 -0.07 -0.00 -0.42 -0.04 2.98 2.44 1qjpA1 TYR 94 HD2 -0.06 0.02 -0.56 -0.04 7.15 6.51 1qjpA1 TYR 94 HE2 -0.06 0.02 -0.49 -0.04 6.85 6.28 1qjpA1 THR 95 H 0.18 0.79 0.45 -0.55 8.28 9.14 1qjpA1 THR 95 HA 0.05 0.30 0.91 -0.75 4.39 4.89 1qjpA1 THR 95 HB 0.11 0.00 0.16 -0.04 4.32 4.55 1qjpA1 THR 95 HG23 0.11 -0.04 -0.04 -0.04 1.22 1.21 1qjpA1 ARG 96 H 0.05 0.51 0.36 -0.55 8.46 8.83 1qjpA1 ARG 96 HA 0.05 0.43 1.26 -0.75 4.34 5.33 1qjpA1 ARG 96 HB2 -0.02 -0.08 -0.12 -0.04 1.90 1.65 1qjpA1 ARG 96 HB3 -0.01 -0.01 -0.12 -0.04 1.80 1.62 1qjpA1 ARG 96 HG2 0.04 0.05 -0.32 -0.04 1.67 1.40 1qjpA1 ARG 96 HG3 0.29 -0.06 -0.46 -0.04 1.67 1.39 1qjpA1 ARG 96 HD2 -0.03 -0.01 -0.32 -0.04 3.22 2.81 1qjpA1 ARG 96 HD3 -0.11 -0.00 -0.34 -0.04 3.22 2.72 1qjpA1 LEU 97 H -0.00 0.62 0.39 -0.55 8.37 8.83 1qjpA1 LEU 97 HA -0.24 0.30 0.67 -0.75 4.35 4.32 1qjpA1 LEU 97 HB2 0.02 0.01 0.25 -0.04 1.64 1.88 1qjpA1 LEU 97 HB3 0.16 0.05 0.12 -0.04 1.64 1.92 1qjpA1 LEU 97 HG 0.04 -0.05 0.06 -0.04 1.64 1.64 1qjpA1 LEU 97 HD13 0.13 -0.00 0.01 -0.04 0.93 1.03 1qjpA1 LEU 97 HD23 0.07 0.03 -0.02 -0.04 0.89 0.93 1qjpA1 GLY 98 H -0.42 0.61 0.39 -0.55 8.43 8.48 1qjpA1 GLY 98 HA2 -0.08 -0.01 0.43 -0.51 4.01 3.85 1qjpA1 GLY 98 HA3 -0.07 0.24 0.91 -0.51 4.01 4.58 1qjpA1 GLY 99 H -0.05 0.55 0.44 -0.55 8.43 8.82 1qjpA1 GLY 99 HA2 -0.10 0.22 1.19 -0.51 4.01 4.80 1qjpA1 GLY 99 HA3 -0.04 -0.01 0.33 -0.51 4.01 3.78 1qjpA1 MET 100 H 0.02 0.67 0.40 -0.55 8.47 9.01 1qjpA1 MET 100 HA 0.05 0.31 1.17 -0.75 4.52 5.29 1qjpA1 MET 100 HB2 0.01 -0.06 -0.30 -0.04 2.15 1.75 1qjpA1 MET 100 HB3 0.11 0.02 -0.05 -0.04 2.03 2.06 1qjpA1 MET 100 HG2 0.24 -0.01 -0.52 -0.04 2.63 2.30 1qjpA1 MET 100 HG3 0.10 0.07 -0.28 -0.04 2.56 2.41 1qjpA1 MET 100 HE3 0.03 -0.00 -0.24 -0.04 2.10 1.84 1qjpA1 VAL 101 H 0.07 0.64 0.42 -0.55 8.24 8.83 1qjpA1 VAL 101 HA -0.07 0.26 1.06 -0.75 4.13 4.63 1qjpA1 VAL 101 HB -0.06 0.05 0.19 -0.04 2.12 2.26 1qjpA1 VAL 101 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.91 1qjpA1 VAL 101 HG23 0.04 0.01 0.16 -0.04 0.95 1.12 1qjpA1 TRP 102 H -0.49 0.59 0.36 -0.55 7.97 7.89 1qjpA1 TRP 102 HA 0.05 0.26 1.20 -0.75 4.62 5.37 1qjpA1 TRP 102 HB2 0.04 0.08 0.09 -0.04 3.23 3.39 1qjpA1 TRP 102 HB3 0.02 -0.04 -0.11 -0.04 3.23 3.06 1qjpA1 TRP 102 HD1 0.00 0.05 -0.29 -0.04 7.22 6.94 1qjpA1 TRP 102 HE1 0.01 0.04 -0.30 -0.04 10.20 9.91 1qjpA1 TRP 102 HE3 0.05 0.03 -0.49 -0.04 7.59 7.14 1qjpA1 TRP 102 HZ2 0.02 0.03 -0.14 -0.04 7.44 7.30 1qjpA1 TRP 102 HZ3 0.03 -0.00 -0.27 -0.04 7.13 6.85 1qjpA1 TRP 102 HH2 0.02 0.00 -0.20 -0.04 7.19 6.97 1qjpA1 ARG 103 H 0.39 0.70 0.40 -0.55 8.46 9.39 1qjpA1 ARG 103 HA 0.20 0.28 0.99 -0.75 4.34 5.06 1qjpA1 ARG 103 HB2 0.09 -0.01 -0.05 -0.04 1.90 1.89 1qjpA1 ARG 103 HB3 0.16 -0.05 0.07 -0.04 1.80 1.94 1qjpA1 ARG 103 HG2 0.16 -0.01 -0.34 -0.04 1.67 1.44 1qjpA1 ARG 103 HG3 0.24 0.07 0.00 -0.04 1.67 1.94 1qjpA1 ARG 103 HD2 -0.02 -0.02 -0.07 -0.04 3.22 3.07 1qjpA1 ARG 103 HD3 0.03 -0.03 -0.08 -0.04 3.22 3.09 1qjpA1 ALA 104 H 0.40 0.64 0.38 -0.55 8.40 9.27 1qjpA1 ALA 104 HA 0.19 0.26 1.17 -0.75 4.34 5.21 1qjpA1 ALA 104 HB3 0.20 -0.01 0.09 -0.04 1.41 1.64 1qjpA1 ASP 105 H 0.10 0.67 0.35 -0.55 8.40 8.98 1qjpA1 ASP 105 HA 0.08 0.20 1.24 -0.75 4.63 5.40 1qjpA1 ASP 105 HB2 0.06 -0.07 0.10 -0.04 2.71 2.77 1qjpA1 ASP 105 HB3 0.04 0.10 0.06 -0.04 2.70 2.85 1qjpA1 THR 106 H -0.05 0.74 0.43 -0.55 8.28 8.85 1qjpA1 THR 106 HA -0.52 0.40 0.96 -0.75 4.39 4.47 1qjpA1 THR 106 HB -0.14 -0.05 -0.00 -0.04 4.32 4.09 1qjpA1 THR 106 HG23 -0.23 -0.01 -0.10 -0.04 1.22 0.84 1qjpA1 TYR 107 H -0.11 0.30 0.19 -0.55 8.29 8.11 1qjpA1 TYR 107 HA -0.01 0.03 0.62 -0.75 4.56 4.45 1qjpA1 TYR 107 HB2 0.01 0.18 0.09 -0.04 3.06 3.30 1qjpA1 TYR 107 HB3 0.05 -0.03 0.11 -0.04 2.98 3.08 1qjpA1 TYR 107 HD2 0.02 0.03 -0.11 -0.04 7.15 7.05 1qjpA1 TYR 107 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 1qjpA1 SER 108 H 0.00 0.61 0.07 -0.55 8.46 8.60 1qjpA1 SER 108 HA 0.12 0.21 0.90 -0.75 4.49 4.96 1qjpA1 SER 108 HB2 0.02 0.09 0.02 -0.04 3.95 4.04 1qjpA1 SER 108 HB3 0.04 0.11 0.07 -0.04 3.93 4.11 1qjpA1 ASN 109 H 0.07 0.14 0.19 -0.55 8.53 8.38 1qjpA1 ASN 109 HA 0.11 0.24 0.81 -0.75 4.76 5.17 1qjpA1 ASN 109 HB2 0.06 -0.02 0.03 -0.04 2.88 2.91 1qjpA1 ASN 109 HB3 0.07 0.04 0.11 -0.04 2.79 2.96 1qjpA1 ASN 109 HD21 0.04 0.04 -0.01 -0.04 7.03 7.06 1qjpA1 ASN 109 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 1qjpA1 VAL 110 H 0.07 -0.09 0.05 -0.55 8.24 7.73 1qjpA1 VAL 110 HA 0.12 0.21 0.76 -0.75 4.13 4.47 1qjpA1 VAL 110 HB 0.10 -0.05 0.14 -0.04 2.12 2.27 1qjpA1 VAL 110 HG13 0.27 0.02 -0.02 -0.04 0.97 1.20 1qjpA1 VAL 110 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 1qjpA1 TYR 111 H 0.20 -0.05 0.01 -0.55 8.29 7.91 1qjpA1 TYR 111 HA -0.00 0.24 0.75 -0.75 4.56 4.79 1qjpA1 TYR 111 HB2 0.00 -0.02 0.04 -0.04 3.06 3.05 1qjpA1 TYR 111 HB3 -0.01 0.07 0.10 -0.04 2.98 3.10 1qjpA1 TYR 111 HD2 0.01 -0.09 -0.25 -0.04 7.15 6.78 1qjpA1 TYR 111 HE2 0.01 0.01 -0.03 -0.04 6.85 6.79 1qjpA1 GLY 112 H 0.08 0.03 -0.42 -0.55 8.43 7.57 1qjpA1 GLY 112 HA2 -0.04 0.08 0.29 -0.51 4.01 3.83 1qjpA1 GLY 112 HA3 -0.03 0.08 0.47 -0.51 4.01 4.02 1qjpA1 LYS 113 H -0.21 0.06 0.20 -0.55 8.42 7.91 1qjpA1 LYS 113 HA -0.37 0.16 0.64 -0.75 4.32 3.99 1qjpA1 LYS 113 HB2 -0.13 -0.05 0.03 -0.04 1.87 1.68 1qjpA1 LYS 113 HB3 -0.19 0.09 0.11 -0.04 1.79 1.76 1qjpA1 LYS 113 HG2 -0.64 0.05 0.10 -0.04 1.46 0.93 1qjpA1 LYS 113 HG3 -0.35 -0.08 0.14 -0.04 1.46 1.13 1qjpA1 LYS 113 HD2 -0.09 -0.02 0.02 -0.04 1.69 1.56 1qjpA1 LYS 113 HD3 -0.09 0.02 0.01 -0.04 1.68 1.58 1qjpA1 LYS 113 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 1qjpA1 LYS 113 HE3 -0.05 -0.02 0.03 -0.04 2.99 2.91 1qjpA1 ASN 114 H -0.08 0.59 0.37 -0.55 8.53 8.86 1qjpA1 ASN 114 HA 0.03 0.18 0.83 -0.75 4.76 5.04 1qjpA1 ASN 114 HB2 0.00 0.05 -0.25 -0.04 2.88 2.64 1qjpA1 ASN 114 HB3 -0.01 -0.06 -0.12 -0.04 2.79 2.56 1qjpA1 ASN 114 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1qjpA1 ASN 114 HD22 0.02 -0.04 -0.06 -0.04 7.74 7.62 1qjpA1 HIS 115 H -0.01 0.32 0.28 -0.55 8.41 8.46 1qjpA1 HIS 115 HA 0.02 0.27 0.85 -0.75 4.63 5.02 1qjpA1 HIS 115 HB2 0.04 0.11 0.15 -0.04 3.26 3.52 1qjpA1 HIS 115 HB3 0.00 -0.00 -0.04 -0.04 3.20 3.12 1qjpA1 HIS 115 HD2 -0.01 0.04 -0.25 -0.04 6.97 6.70 1qjpA1 HIS 115 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.64 1qjpA1 ASP 116 H 0.18 0.60 0.44 -0.55 8.40 9.07 1qjpA1 ASP 116 HA -0.14 0.11 0.81 -0.75 4.63 4.66 1qjpA1 ASP 116 HB2 0.09 -0.01 -0.07 -0.04 2.71 2.68 1qjpA1 ASP 116 HB3 0.34 -0.02 0.08 -0.04 2.70 3.07 1qjpA1 THR 117 H -0.23 0.23 0.27 -0.55 8.28 8.01 1qjpA1 THR 117 HA -0.65 0.28 1.02 -0.75 4.39 4.29 1qjpA1 THR 117 HB -0.32 0.09 0.21 -0.04 4.32 4.25 1qjpA1 THR 117 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.11 1qjpA1 GLY 118 H -1.45 0.57 0.41 -0.55 8.43 7.42 1qjpA1 GLY 118 HA2 -0.48 0.08 0.60 -0.51 4.01 3.70 1qjpA1 GLY 118 HA3 -0.90 0.07 0.34 -0.51 4.01 3.00 1qjpA1 VAL 119 H -0.08 0.26 0.27 -0.55 8.24 8.14 1qjpA1 VAL 119 HA -0.03 0.31 1.06 -0.75 4.13 4.72 1qjpA1 VAL 119 HB -0.02 -0.04 0.14 -0.04 2.12 2.16 1qjpA1 VAL 119 HG13 0.00 0.00 -0.05 -0.04 0.97 0.88 1qjpA1 VAL 119 HG23 -0.09 -0.01 -0.02 -0.04 0.95 0.79 1qjpA1 SER 120 H 0.13 0.65 0.41 -0.55 8.46 9.11 1qjpA1 SER 120 HA 0.11 0.14 0.86 -0.75 4.49 4.84 1qjpA1 SER 120 HB2 0.32 0.03 -0.22 -0.04 3.95 4.04 1qjpA1 SER 120 HB3 0.27 -0.05 -0.06 -0.04 3.93 4.05 1qjpA1 PRO 121 HA -0.18 0.25 0.82 -0.51 4.44 4.82 1qjpA1 PRO 121 HB2 -0.02 -0.06 -0.05 -0.04 2.28 2.10 1qjpA1 PRO 121 HB3 -0.17 0.07 0.14 -0.04 2.02 2.02 1qjpA1 PRO 121 HG2 0.10 0.00 0.11 -0.04 2.03 2.20 1qjpA1 PRO 121 HG3 0.02 0.05 0.12 -0.04 2.03 2.18 1qjpA1 PRO 121 HD2 0.07 0.05 0.29 -0.04 3.68 4.05 1qjpA1 PRO 121 HD3 0.06 0.16 0.28 -0.04 3.65 4.11 1qjpA1 VAL 122 H -0.57 0.62 0.32 -0.55 8.24 8.06 1qjpA1 VAL 122 HA -0.37 0.24 0.96 -0.75 4.13 4.21 1qjpA1 VAL 122 HB -0.15 0.03 -0.38 -0.04 2.12 1.58 1qjpA1 VAL 122 HG13 -0.18 -0.04 -0.43 -0.04 0.97 0.28 1qjpA1 VAL 122 HG23 -0.20 0.02 -0.21 -0.04 0.95 0.52 1qjpA1 PHE 123 H -0.56 0.81 0.36 -0.55 8.34 8.40 1qjpA1 PHE 123 HA -0.46 0.29 0.93 -0.75 4.62 4.63 1qjpA1 PHE 123 HB2 -2.65 -0.04 -0.01 -0.04 3.15 0.41 1qjpA1 PHE 123 HB3 -1.25 0.03 0.10 -0.04 3.06 1.91 1qjpA1 PHE 123 HD2 -0.38 0.08 -0.05 -0.04 7.28 6.89 1qjpA1 PHE 123 HE2 -0.03 -0.04 -0.09 -0.04 7.38 7.19 1qjpA1 PHE 123 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 1qjpA1 ALA 124 H -0.26 0.57 0.44 -0.55 8.40 8.61 1qjpA1 ALA 124 HA -0.15 0.25 0.93 -0.75 4.34 4.61 1qjpA1 ALA 124 HB3 -0.03 -0.01 -0.16 -0.04 1.41 1.17 1qjpA1 GLY 125 H 0.27 0.74 0.47 -0.55 8.43 9.36 1qjpA1 GLY 125 HA2 -0.07 0.29 1.02 -0.51 4.01 4.74 1qjpA1 GLY 125 HA3 0.15 -0.02 0.47 -0.51 4.01 4.10 1qjpA1 GLY 126 H -0.64 0.65 0.43 -0.55 8.43 8.33 1qjpA1 GLY 126 HA2 -0.19 0.11 0.88 -0.51 4.01 4.29 1qjpA1 GLY 126 HA3 -0.59 0.03 0.35 -0.51 4.01 3.29 1qjpA1 VAL 127 H -0.05 0.61 0.45 -0.55 8.24 8.70 1qjpA1 VAL 127 HA -0.12 0.33 1.07 -0.75 4.13 4.65 1qjpA1 VAL 127 HB -0.37 0.00 0.06 -0.04 2.12 1.77 1qjpA1 VAL 127 HG13 -0.15 0.01 -0.03 -0.04 0.97 0.76 1qjpA1 VAL 127 HG23 0.03 -0.02 0.08 -0.04 0.95 0.99 1qjpA1 GLU 128 H -0.07 0.65 0.33 -0.55 8.60 8.96 1qjpA1 GLU 128 HA 0.13 0.31 1.08 -0.75 4.29 5.06 1qjpA1 GLU 128 HB2 0.07 -0.06 -0.21 -0.04 2.09 1.85 1qjpA1 GLU 128 HB3 -0.02 -0.03 -0.00 -0.04 1.99 1.90 1qjpA1 GLU 128 HG2 -0.04 -0.01 -0.35 -0.04 2.34 1.90 1qjpA1 GLU 128 HG3 0.04 0.21 -0.18 -0.04 2.34 2.38 1qjpA1 TYR 129 H 0.31 0.62 0.30 -0.55 8.29 8.97 1qjpA1 TYR 129 HA -0.01 0.31 1.00 -0.75 4.56 5.11 1qjpA1 TYR 129 HB2 0.01 -0.12 0.16 -0.04 3.06 3.07 1qjpA1 TYR 129 HB3 -0.00 0.00 -0.06 -0.04 2.98 2.88 1qjpA1 TYR 129 HD2 0.01 0.06 -0.11 -0.04 7.15 7.07 1qjpA1 TYR 129 HE2 0.01 -0.00 -0.10 -0.04 6.85 6.72 1qjpA1 ALA 130 H 0.04 0.76 0.29 -0.55 8.40 8.94 1qjpA1 ALA 130 HA 0.01 0.07 0.76 -0.75 4.34 4.43 1qjpA1 ALA 130 HB3 -0.02 0.03 0.05 -0.04 1.41 1.42 1qjpA1 ILE 131 H 0.03 0.45 0.44 -0.55 8.25 8.62 1qjpA1 ILE 131 HA 0.03 0.02 0.52 -0.75 4.18 4.00 1qjpA1 ILE 131 HB 0.01 -0.03 0.11 -0.04 1.89 1.94 1qjpA1 ILE 131 HG12 0.03 0.08 0.09 -0.04 1.49 1.65 1qjpA1 ILE 131 HG13 0.00 0.00 -0.01 -0.04 1.21 1.16 1qjpA1 ILE 131 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 1qjpA1 ILE 131 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.72 1qjpA1 THR 132 H -0.00 0.39 0.27 -0.55 8.28 8.39 1qjpA1 THR 132 HA -0.00 0.25 0.64 -0.75 4.39 4.52 1qjpA1 THR 132 HB -0.00 0.06 0.19 -0.04 4.32 4.53 1qjpA1 THR 132 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 1qjpA1 PRO 133 HA -0.05 0.16 0.32 -0.51 4.44 4.36 1qjpA1 PRO 133 HB2 -0.04 0.03 -0.01 -0.04 2.28 2.21 1qjpA1 PRO 133 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 1qjpA1 PRO 133 HG2 -0.01 0.04 0.08 -0.04 2.03 2.09 1qjpA1 PRO 133 HG3 -0.02 0.08 0.06 -0.04 2.03 2.11 1qjpA1 PRO 133 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 1qjpA1 PRO 133 HD3 -0.01 0.16 0.20 -0.04 3.65 3.96 1qjpA1 GLU 134 H -0.05 -0.01 -0.32 -0.55 8.60 7.68 1qjpA1 GLU 134 HA -0.27 0.25 0.84 -0.75 4.29 4.36 1qjpA1 GLU 134 HB2 -0.02 -0.06 0.03 -0.04 2.09 2.00 1qjpA1 GLU 134 HB3 -0.11 -0.03 0.01 -0.04 1.99 1.82 1qjpA1 GLU 134 HG2 -0.10 0.02 0.03 -0.04 2.34 2.25 1qjpA1 GLU 134 HG3 -0.19 0.14 -0.06 -0.04 2.34 2.18 1qjpA1 ILE 135 H -0.04 0.13 -0.10 -0.55 8.25 7.69 1qjpA1 ILE 135 HA 0.00 0.45 1.22 -0.75 4.18 5.10 1qjpA1 ILE 135 HB 0.01 -0.14 0.16 -0.04 1.89 1.88 1qjpA1 ILE 135 HG12 0.05 -0.17 -0.29 -0.04 1.49 1.05 1qjpA1 ILE 135 HG13 0.05 0.00 -0.04 -0.04 1.21 1.17 1qjpA1 ILE 135 HG23 0.03 0.00 -0.09 -0.04 0.93 0.84 1qjpA1 ILE 135 HD13 0.15 0.06 -0.03 -0.04 0.88 1.02 1qjpA1 ALA 136 H 0.02 0.59 0.37 -0.55 8.40 8.83 1qjpA1 ALA 136 HA 0.04 0.22 1.18 -0.75 4.34 5.02 1qjpA1 ALA 136 HB3 -0.02 0.01 -0.20 -0.04 1.41 1.16 1qjpA1 THR 137 H 0.11 0.52 0.41 -0.55 8.28 8.78 1qjpA1 THR 137 HA 0.11 0.28 1.18 -0.75 4.39 5.20 1qjpA1 THR 137 HB 0.05 0.05 0.20 -0.04 4.32 4.58 1qjpA1 THR 137 HG23 0.01 -0.02 0.00 -0.04 1.22 1.18 1qjpA1 ARG 138 H 0.15 0.54 0.38 -0.55 8.46 8.98 1qjpA1 ARG 138 HA 0.23 0.30 0.96 -0.75 4.34 5.08 1qjpA1 ARG 138 HB2 0.23 0.06 -0.08 -0.04 1.90 2.07 1qjpA1 ARG 138 HB3 0.11 0.01 -0.18 -0.04 1.80 1.70 1qjpA1 ARG 138 HG2 0.16 -0.04 -0.28 -0.04 1.67 1.47 1qjpA1 ARG 138 HG3 0.12 -0.05 -0.32 -0.04 1.67 1.38 1qjpA1 ARG 138 HD2 -0.32 -0.03 -0.35 -0.04 3.22 2.48 1qjpA1 ARG 138 HD3 -0.04 0.01 -0.36 -0.04 3.22 2.80 1qjpA1 LEU 139 H 0.18 0.65 0.37 -0.55 8.37 9.02 1qjpA1 LEU 139 HA 0.12 0.31 1.08 -0.75 4.35 5.10 1qjpA1 LEU 139 HB2 0.18 -0.04 0.03 -0.04 1.64 1.77 1qjpA1 LEU 139 HB3 0.13 -0.08 0.23 -0.04 1.64 1.89 1qjpA1 LEU 139 HG 0.10 -0.02 0.05 -0.04 1.64 1.72 1qjpA1 LEU 139 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.95 1qjpA1 LEU 139 HD23 0.10 0.02 0.07 -0.04 0.89 1.05 1qjpA1 GLU 140 H 0.11 0.63 0.40 -0.55 8.60 9.19 1qjpA1 GLU 140 HA 0.03 0.23 1.13 -0.75 4.29 4.93 1qjpA1 GLU 140 HB2 0.15 -0.04 -0.40 -0.04 2.09 1.75 1qjpA1 GLU 140 HB3 0.08 -0.03 -0.13 -0.04 1.99 1.87 1qjpA1 GLU 140 HG2 0.06 0.05 -0.44 -0.04 2.34 1.96 1qjpA1 GLU 140 HG3 0.04 0.01 -0.30 -0.04 2.34 2.05 1qjpA1 TYR 141 H 0.17 0.80 0.45 -0.55 8.29 9.16 1qjpA1 TYR 141 HA 0.07 0.26 1.04 -0.75 4.56 5.17 1qjpA1 TYR 141 HB2 0.03 -0.03 0.07 -0.04 3.06 3.10 1qjpA1 TYR 141 HB3 0.11 -0.03 0.21 -0.04 2.98 3.23 1qjpA1 TYR 141 HD2 0.01 -0.03 -0.11 -0.04 7.15 6.97 1qjpA1 TYR 141 HE2 -0.27 -0.00 -0.14 -0.04 6.85 6.40 1qjpA1 GLN 142 H -0.31 0.70 0.33 -0.55 8.47 8.64 1qjpA1 GLN 142 HA -0.11 0.23 1.19 -0.75 4.36 4.91 1qjpA1 GLN 142 HB2 -0.09 -0.07 -0.12 -0.04 2.15 1.83 1qjpA1 GLN 142 HB3 -0.13 -0.01 0.06 -0.04 2.02 1.90 1qjpA1 GLN 142 HG2 -0.15 -0.01 -0.35 -0.04 2.40 1.85 1qjpA1 GLN 142 HG3 -0.19 0.10 -0.09 -0.04 2.39 2.16 1qjpA1 GLN 142 HE21 -0.06 -0.03 -0.27 -0.04 6.97 6.56 1qjpA1 GLN 142 HE22 -0.09 0.01 -0.29 -0.04 7.69 7.28 1qjpA1 TRP 143 H -0.36 0.64 0.32 -0.55 7.97 8.03 1qjpA1 TRP 143 HA -0.19 0.15 0.67 -0.75 4.62 4.49 1qjpA1 TRP 143 HB2 -0.02 0.05 0.16 -0.04 3.23 3.38 1qjpA1 TRP 143 HB3 -0.24 0.02 -0.13 -0.04 3.23 2.84 1qjpA1 TRP 143 HD1 0.06 0.18 -0.18 -0.04 7.22 7.24 1qjpA1 TRP 143 HE1 -0.27 -0.03 -0.12 -0.04 10.20 9.75 1qjpA1 TRP 143 HE3 -0.26 -0.06 -0.36 -0.04 7.59 6.87 1qjpA1 TRP 143 HZ2 -0.13 -0.01 -0.07 -0.04 7.44 7.19 1qjpA1 TRP 143 HZ3 0.10 0.00 -0.12 -0.04 7.13 7.07 1qjpA1 TRP 143 HH2 0.04 0.02 -0.14 -0.04 7.19 7.07 1qjpA1 THR 144 H 0.21 0.22 -0.39 -0.55 8.28 7.77 1qjpA1 THR 144 HA 0.04 0.21 0.96 -0.75 4.39 4.84 1qjpA1 THR 144 HB 0.02 0.05 0.14 -0.04 4.32 4.49 1qjpA1 THR 144 HG23 -0.08 0.01 -0.23 -0.04 1.22 0.88 1qjpA1 ASN 145 H 0.13 0.31 0.09 -0.55 8.53 8.51 1qjpA1 ASN 145 HA 0.12 0.16 0.31 -0.75 4.76 4.60 1qjpA1 ASN 145 HB2 0.12 -0.01 0.11 -0.04 2.88 3.06 1qjpA1 ASN 145 HB3 0.20 0.18 0.12 -0.04 2.79 3.24 1qjpA1 ASN 145 HD21 0.17 -0.01 -0.09 -0.04 7.03 7.06 1qjpA1 ASN 145 HD22 0.20 0.05 -0.15 -0.04 7.74 7.81 1qjpA1 GLY 160 HA2 -0.06 -0.04 0.34 -0.51 4.01 3.74 1qjpA1 GLY 160 HA3 -0.03 -0.06 0.23 -0.51 4.01 3.63 1qjpA1 MET 161 H -0.26 0.58 0.31 -0.55 8.47 8.55 1qjpA1 MET 161 HA -0.12 0.29 1.05 -0.75 4.52 4.99 1qjpA1 MET 161 HB2 -0.09 0.01 -0.21 -0.04 2.15 1.82 1qjpA1 MET 161 HB3 -0.09 -0.09 0.01 -0.04 2.03 1.82 1qjpA1 MET 161 HG2 -0.02 0.06 -0.34 -0.04 2.63 2.29 1qjpA1 MET 161 HG3 -0.05 0.02 -0.21 -0.04 2.56 2.29 1qjpA1 MET 161 HE3 -0.04 -0.02 -0.29 -0.04 2.10 1.71 1qjpA1 LEU 162 H -0.02 0.64 0.42 -0.55 8.37 8.87 1qjpA1 LEU 162 HA 0.18 0.27 1.09 -0.75 4.35 5.13 1qjpA1 LEU 162 HB2 0.28 0.01 0.19 -0.04 1.64 2.07 1qjpA1 LEU 162 HB3 0.24 -0.01 0.09 -0.04 1.64 1.92 1qjpA1 LEU 162 HG 0.19 -0.02 -0.02 -0.04 1.64 1.74 1qjpA1 LEU 162 HD13 0.13 -0.01 -0.00 -0.04 0.93 1.01 1qjpA1 LEU 162 HD23 0.18 0.02 0.05 -0.04 0.89 1.09 1qjpA1 SER 163 H 0.12 0.56 0.44 -0.55 8.46 9.04 1qjpA1 SER 163 HA 0.10 0.25 1.07 -0.75 4.49 5.16 1qjpA1 SER 163 HB2 0.06 0.04 -0.02 -0.04 3.95 4.00 1qjpA1 SER 163 HB3 0.04 -0.03 -0.26 -0.04 3.93 3.64 1qjpA1 LEU 164 H 0.08 0.58 0.47 -0.55 8.37 8.95 1qjpA1 LEU 164 HA 0.10 0.33 1.11 -0.75 4.35 5.13 1qjpA1 LEU 164 HB2 0.06 -0.04 0.24 -0.04 1.64 1.85 1qjpA1 LEU 164 HB3 0.06 0.01 0.11 -0.04 1.64 1.78 1qjpA1 LEU 164 HG 0.07 -0.03 -0.11 -0.04 1.64 1.54 1qjpA1 LEU 164 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1qjpA1 LEU 164 HD23 0.06 0.02 0.13 -0.04 0.89 1.05 1qjpA1 GLY 165 H 0.12 0.57 0.47 -0.55 8.43 9.04 1qjpA1 GLY 165 HA2 0.14 0.15 1.04 -0.51 4.01 4.83 1qjpA1 GLY 165 HA3 0.24 0.02 0.37 -0.51 4.01 4.13 1qjpA1 VAL 166 H 0.16 0.64 0.48 -0.55 8.24 8.97 1qjpA1 VAL 166 HA 0.11 0.29 1.08 -0.75 4.13 4.86 1qjpA1 VAL 166 HB 0.06 -0.02 -0.07 -0.04 2.12 2.06 1qjpA1 VAL 166 HG13 0.04 -0.01 0.01 -0.04 0.97 0.98 1qjpA1 VAL 166 HG23 0.05 0.01 -0.01 -0.04 0.95 0.95 1qjpA1 SER 167 H 0.09 0.68 0.45 -0.55 8.46 9.14 1qjpA1 SER 167 HA -0.00 0.20 1.15 -0.75 4.49 5.08 1qjpA1 SER 167 HB2 0.15 0.04 -0.14 -0.04 3.95 3.96 1qjpA1 SER 167 HB3 0.18 -0.06 -0.25 -0.04 3.93 3.76 1qjpA1 TYR 168 H 0.08 0.82 0.48 -0.55 8.29 9.12 1qjpA1 TYR 168 HA -0.10 0.38 1.07 -0.75 4.56 5.16 1qjpA1 TYR 168 HB2 -0.13 -0.04 0.09 -0.04 3.06 2.94 1qjpA1 TYR 168 HB3 -0.26 -0.04 0.23 -0.04 2.98 2.87 1qjpA1 TYR 168 HD2 -0.77 -0.05 -0.07 -0.04 7.15 6.22 1qjpA1 TYR 168 HE2 -0.27 -0.06 -0.04 -0.04 6.85 6.44 1qjpA1 ARG 169 H -0.58 0.71 0.34 -0.55 8.46 8.38 1qjpA1 ARG 169 HA -0.07 0.09 1.00 -0.75 4.34 4.61 1qjpA1 ARG 169 HB2 -0.25 0.11 0.29 -0.04 1.90 2.01 1qjpA1 ARG 169 HB3 -0.11 -0.08 0.08 -0.04 1.80 1.65 1qjpA1 ARG 169 HG2 -0.11 -0.03 -0.11 -0.04 1.67 1.37 1qjpA1 ARG 169 HG3 -0.13 -0.08 -0.34 -0.04 1.67 1.08 1qjpA1 ARG 169 HD2 -0.12 0.03 -0.33 -0.04 3.22 2.75 1qjpA1 ARG 169 HD3 -0.12 0.02 -0.10 -0.04 3.22 2.99 1qjpA1 PHE 170 H 0.18 0.54 0.32 -0.55 8.34 8.82 1qjpA1 PHE 170 HA -0.02 0.10 0.59 -0.75 4.62 4.53 1qjpA1 PHE 170 HB2 0.19 -0.03 0.16 -0.04 3.15 3.43 1qjpA1 PHE 170 HB3 0.13 -0.01 0.09 -0.04 3.06 3.23 1qjpA1 PHE 170 HD2 0.24 0.02 -0.16 -0.04 7.28 7.34 1qjpA1 PHE 170 HE2 0.15 -0.01 -0.07 -0.04 7.38 7.40 1qjpA1 PHE 170 HZ 0.10 -0.01 -0.03 -0.04 7.32 7.34 1qjpA1 GLY 171 H 0.12 0.12 -0.12 -0.55 8.43 8.00 1qjpA1 GLY 171 HA2 0.04 0.01 0.15 -0.51 4.01 3.70 1qjpA1 GLY 171 HA3 0.03 0.15 0.24 -0.51 4.01 3.92