============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 3 1.040 28.985 60.565 15.985 -99.200 -91.000 TRP6 3 1.020 31.071 59.421 15.883 -99.200 -91.000 TYR 17 0.840 29.677 68.528 14.954 -99.200 -91.000 HIS 27 0.900 26.585 58.563 1.796 -99.200 -91.000 HIS 28 0.900 24.630 66.594 -2.519 -99.200 -91.000 TYR 40 0.840 38.432 71.423 3.775 -99.200 -91.000 HIS 42 0.900 42.439 67.873 3.305 -99.200 -91.000 TRP 43 1.040 45.635 60.712 2.228 -99.200 -91.000 TRP6 43 1.020 48.005 60.860 2.050 -99.200 -91.000 PHE 44 1.000 42.152 61.655 9.322 -99.200 -91.000 TYR 48 0.840 48.563 54.526 8.741 -99.200 -91.000 PHE 63 1.000 38.531 57.055 11.923 -99.200 -91.000 HIS 74 0.900 47.332 60.528 -1.650 -99.200 -91.000 HIS 84 0.900 44.034 50.770 0.070 -99.200 -91.000 TYR 85 0.840 42.860 58.624 -1.332 -99.200 -91.000 PHE 89 1.000 32.640 68.103 1.974 -99.200 -91.000 PHE 92 1.000 30.105 73.544 8.353 -99.200 -91.000 HIS 96 0.900 26.473 74.669 6.187 -99.200 -91.000 TYR 98 0.840 33.429 73.748 2.970 -99.200 -91.000 PHE 100 1.000 32.051 70.456 -4.386 -99.200 -91.000 TYR 116 0.840 34.046 61.192 2.557 -99.200 -91.000 TYR 118 0.840 39.591 57.360 -4.384 -99.200 -91.000 PHE 123 1.000 30.117 58.350 10.040 -99.200 -91.000 HIS 129 0.900 41.526 70.793 12.513 -99.200 -91.000 HIS 142 0.900 29.830 57.045 18.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aqzA1 ALA 1 HA 0.08 -0.04 0.25 -0.75 4.34 3.87 1aqzA1 ALA 1 HB3 0.20 -0.01 0.03 -0.04 1.41 1.59 1aqzA1 THR 2 H 0.08 0.14 0.16 -0.55 8.28 8.11 1aqzA1 THR 2 HA 0.25 0.30 1.10 -0.75 4.39 5.29 1aqzA1 THR 2 HB 0.07 -0.04 0.13 -0.04 4.32 4.43 1aqzA1 THR 2 HG23 0.11 0.00 -0.13 -0.04 1.22 1.16 1aqzA1 TRP 3 H 0.53 0.69 0.35 -0.55 7.97 9.00 1aqzA1 TRP 3 HA 0.16 0.40 1.02 -0.75 4.62 5.45 1aqzA1 TRP 3 HB2 0.15 -0.09 0.04 -0.04 3.23 3.29 1aqzA1 TRP 3 HB3 0.08 0.04 -0.05 -0.04 3.23 3.27 1aqzA1 TRP 3 HD1 0.07 0.02 -0.35 -0.04 7.22 6.92 1aqzA1 TRP 3 HE1 -0.02 -0.02 -0.12 -0.04 10.20 10.00 1aqzA1 TRP 3 HE3 -0.01 0.04 -0.21 -0.04 7.59 7.37 1aqzA1 TRP 3 HZ2 -0.09 0.03 -0.06 -0.04 7.44 7.27 1aqzA1 TRP 3 HZ3 -0.04 0.16 0.09 -0.04 7.13 7.30 1aqzA1 TRP 3 HH2 -0.14 0.13 0.08 -0.04 7.19 7.22 1aqzA1 THR 4 H 0.24 0.58 0.29 -0.55 8.28 8.84 1aqzA1 THR 4 HA 0.22 0.32 1.17 -0.75 4.39 5.34 1aqzA1 THR 4 HB 0.10 -0.06 0.08 -0.04 4.32 4.40 1aqzA1 THR 4 HG23 0.08 0.00 -0.14 -0.04 1.22 1.12 1aqzA1 CYS 5 H 0.22 0.76 0.40 -0.55 8.50 9.33 1aqzA1 CYS 5 HA 0.13 0.13 0.86 -0.75 4.58 4.94 1aqzA1 CYS 5 HB2 0.31 -0.05 -0.04 -0.04 2.97 3.15 1aqzA1 CYS 5 HB3 0.10 0.10 -0.12 -0.04 2.97 3.01 1aqzA1 ILE 6 H 0.07 0.26 0.16 -0.55 8.25 8.20 1aqzA1 ILE 6 HA 0.07 0.33 1.09 -0.75 4.18 4.91 1aqzA1 ILE 6 HB 0.05 -0.01 0.11 -0.04 1.89 2.00 1aqzA1 ILE 6 HG12 0.06 -0.09 -0.38 -0.04 1.49 1.04 1aqzA1 ILE 6 HG13 0.04 -0.01 -0.07 -0.04 1.21 1.13 1aqzA1 ILE 6 HG23 0.04 -0.00 -0.13 -0.04 0.93 0.79 1aqzA1 ILE 6 HD13 0.04 0.01 -0.09 -0.04 0.88 0.80 1aqzA1 ASN 7 H 0.06 0.67 0.37 -0.55 8.53 9.08 1aqzA1 ASN 7 HA 0.05 0.36 0.95 -0.75 4.76 5.37 1aqzA1 ASN 7 HB2 0.07 0.00 -0.19 -0.04 2.88 2.72 1aqzA1 ASN 7 HB3 0.07 -0.11 -0.02 -0.04 2.79 2.69 1aqzA1 ASN 7 HD21 0.07 0.16 -0.22 -0.04 7.03 7.00 1aqzA1 ASN 7 HD22 0.07 0.55 -0.13 -0.04 7.74 8.19 1aqzA1 GLN 8 H 0.04 0.71 0.35 -0.55 8.47 9.03 1aqzA1 GLN 8 HA 0.03 0.20 0.70 -0.75 4.36 4.54 1aqzA1 GLN 8 HB2 0.03 -0.11 0.22 -0.04 2.15 2.24 1aqzA1 GLN 8 HB3 0.02 0.09 -0.04 -0.04 2.02 2.05 1aqzA1 GLN 8 HG2 0.03 -0.09 -0.11 -0.04 2.40 2.19 1aqzA1 GLN 8 HG3 0.03 0.16 0.04 -0.04 2.39 2.58 1aqzA1 GLN 8 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1aqzA1 GLN 8 HE22 0.02 -0.00 -0.10 -0.04 7.69 7.57 1aqzA1 GLN 9 H 0.02 0.83 0.42 -0.55 8.47 9.20 1aqzA1 GLN 9 HA 0.03 0.01 0.88 -0.75 4.36 4.52 1aqzA1 GLN 9 HB2 0.03 0.08 0.06 -0.04 2.15 2.27 1aqzA1 GLN 9 HB3 0.03 -0.12 0.10 -0.04 2.02 1.99 1aqzA1 GLN 9 HG2 0.04 0.05 -0.33 -0.04 2.40 2.12 1aqzA1 GLN 9 HG3 0.04 0.13 -0.41 -0.04 2.39 2.11 1aqzA1 GLN 9 HE21 0.06 -0.04 -0.07 -0.04 6.97 6.88 1aqzA1 GLN 9 HE22 0.06 0.04 -0.14 -0.04 7.69 7.61 1aqzA1 LEU 10 H 0.02 0.08 0.10 -0.55 8.37 8.02 1aqzA1 LEU 10 HA 0.01 0.23 0.46 -0.75 4.35 4.30 1aqzA1 LEU 10 HB2 0.01 -0.03 0.10 -0.04 1.64 1.69 1aqzA1 LEU 10 HB3 0.01 0.00 0.11 -0.04 1.64 1.72 1aqzA1 LEU 10 HG 0.01 0.02 0.04 -0.04 1.64 1.67 1aqzA1 LEU 10 HD13 0.01 0.02 -0.07 -0.04 0.93 0.84 1aqzA1 LEU 10 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1aqzA1 GLU 18 HA 0.01 -0.12 0.32 -0.75 4.29 3.75 1aqzA1 GLU 18 HB2 0.01 0.00 -0.05 -0.04 2.09 2.02 1aqzA1 GLU 18 HB3 0.01 -0.02 0.05 -0.04 1.99 2.00 1aqzA1 GLU 18 HG2 0.02 0.17 -0.58 -0.04 2.34 1.91 1aqzA1 GLU 18 HG3 0.02 -0.04 -0.22 -0.04 2.34 2.06 1aqzA1 ASP 19 H 0.02 0.06 0.12 -0.55 8.40 8.04 1aqzA1 ASP 19 HA 0.03 0.11 0.53 -0.75 4.63 4.55 1aqzA1 ASP 19 HB2 0.02 -0.04 0.11 -0.04 2.71 2.76 1aqzA1 ASP 19 HB3 0.03 0.02 -0.10 -0.04 2.70 2.61 1aqzA1 LYS 20 H 0.04 0.68 0.38 -0.55 8.42 8.96 1aqzA1 LYS 20 HA 0.03 0.08 0.86 -0.75 4.32 4.53 1aqzA1 LYS 20 HB2 0.03 0.03 0.04 -0.04 1.87 1.93 1aqzA1 LYS 20 HB3 0.05 0.08 0.20 -0.04 1.79 2.08 1aqzA1 LYS 20 HG2 0.04 -0.04 -0.11 -0.04 1.46 1.30 1aqzA1 LYS 20 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 1aqzA1 LYS 20 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 1aqzA1 LYS 20 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.60 1aqzA1 LYS 20 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1aqzA1 LYS 20 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1aqzA1 ARG 21 H 0.03 0.16 0.19 -0.55 8.46 8.28 1aqzA1 ARG 21 HA 0.06 0.29 1.05 -0.75 4.34 4.98 1aqzA1 ARG 21 HB2 0.03 -0.01 0.03 -0.04 1.90 1.91 1aqzA1 ARG 21 HB3 0.03 -0.04 0.15 -0.04 1.80 1.89 1aqzA1 ARG 21 HG2 0.04 0.01 -0.36 -0.04 1.67 1.32 1aqzA1 ARG 21 HG3 0.05 0.03 -0.05 -0.04 1.67 1.66 1aqzA1 ARG 21 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.11 1aqzA1 ARG 21 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.12 1aqzA1 LEU 22 H 0.10 0.79 0.37 -0.55 8.37 9.08 1aqzA1 LEU 22 HA -0.03 0.13 0.98 -0.75 4.35 4.67 1aqzA1 LEU 22 HB2 0.23 -0.02 0.01 -0.04 1.64 1.82 1aqzA1 LEU 22 HB3 -0.11 -0.00 -0.01 -0.04 1.64 1.48 1aqzA1 LEU 22 HG 0.06 -0.07 -0.63 -0.04 1.64 0.96 1aqzA1 LEU 22 HD13 0.13 0.01 -0.15 -0.04 0.93 0.88 1aqzA1 LEU 22 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 1aqzA1 LEU 23 H -0.15 0.17 0.22 -0.55 8.37 8.07 1aqzA1 LEU 23 HA 0.08 0.41 1.16 -0.75 4.35 5.25 1aqzA1 LEU 23 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.56 1aqzA1 LEU 23 HB3 0.04 0.02 -0.04 -0.04 1.64 1.62 1aqzA1 LEU 23 HG 0.03 -0.01 -0.05 -0.04 1.64 1.56 1aqzA1 LEU 23 HD13 0.06 0.01 -0.22 -0.04 0.93 0.73 1aqzA1 LEU 23 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1aqzA1 TYR 24 H 0.27 0.64 0.34 -0.55 8.29 8.98 1aqzA1 TYR 24 HA 0.06 0.17 0.85 -0.75 4.56 4.88 1aqzA1 TYR 24 HB2 0.06 -0.04 -0.06 -0.04 3.06 2.97 1aqzA1 TYR 24 HB3 -0.02 0.04 -0.13 -0.04 2.98 2.82 1aqzA1 TYR 24 HD2 0.03 0.08 -0.37 -0.04 7.15 6.84 1aqzA1 TYR 24 HE2 -0.03 0.03 -0.26 -0.04 6.85 6.56 1aqzA1 SER 25 H 0.12 0.24 0.20 -0.55 8.46 8.47 1aqzA1 SER 25 HA 0.15 0.26 0.85 -0.75 4.49 5.00 1aqzA1 SER 25 HB2 0.06 0.09 0.11 -0.04 3.95 4.18 1aqzA1 SER 25 HB3 0.06 0.00 0.21 -0.04 3.93 4.16 1aqzA1 GLN 26 H 0.18 0.89 0.36 -0.55 8.47 9.36 1aqzA1 GLN 26 HA -0.14 0.02 0.23 -0.75 4.36 3.73 1aqzA1 GLN 26 HB2 0.50 0.06 0.05 -0.04 2.15 2.71 1aqzA1 GLN 26 HB3 0.10 0.06 0.16 -0.04 2.02 2.30 1aqzA1 GLN 26 HG2 -0.47 -0.04 -0.10 -0.04 2.40 1.75 1aqzA1 GLN 26 HG3 -0.41 -0.04 -0.01 -0.04 2.39 1.89 1aqzA1 GLN 26 HE21 0.12 0.02 -0.04 -0.04 6.97 7.03 1aqzA1 GLN 26 HE22 -0.30 -0.03 -0.07 -0.04 7.69 7.25 1aqzA1 ALA 27 H -0.00 0.16 -0.09 -0.55 8.40 7.92 1aqzA1 ALA 27 HA -0.11 0.09 0.34 -0.75 4.34 3.91 1aqzA1 ALA 27 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1aqzA1 LYS 28 H -0.01 0.12 -0.24 -0.55 8.42 7.74 1aqzA1 LYS 28 HA -0.01 0.09 0.48 -0.75 4.32 4.13 1aqzA1 LYS 28 HB2 0.04 0.07 0.16 -0.04 1.87 2.09 1aqzA1 LYS 28 HB3 0.04 0.04 0.07 -0.04 1.79 1.90 1aqzA1 LYS 28 HG2 0.02 0.04 0.04 -0.04 1.46 1.53 1aqzA1 LYS 28 HG3 0.02 -0.11 0.04 -0.04 1.46 1.37 1aqzA1 LYS 28 HD2 0.05 -0.07 0.07 -0.04 1.69 1.69 1aqzA1 LYS 28 HD3 0.06 0.04 -0.16 -0.04 1.68 1.58 1aqzA1 LYS 28 HE2 0.03 -0.07 0.02 -0.04 2.99 2.92 1aqzA1 LYS 28 HE3 0.04 0.08 -0.02 -0.04 2.99 3.05 1aqzA1 ALA 29 H -0.07 0.40 -0.13 -0.55 8.40 8.06 1aqzA1 ALA 29 HA -0.05 0.06 0.48 -0.75 4.34 4.08 1aqzA1 ALA 29 HB3 -0.13 0.02 0.03 -0.04 1.41 1.29 1aqzA1 GLU 30 H -0.27 0.55 -0.08 -0.55 8.60 8.26 1aqzA1 GLU 30 HA -0.31 0.01 0.38 -0.75 4.29 3.62 1aqzA1 GLU 30 HB2 -0.24 0.06 0.14 -0.04 2.09 2.01 1aqzA1 GLU 30 HB3 -0.23 -0.01 0.02 -0.04 1.99 1.73 1aqzA1 GLU 30 HG2 -0.83 -0.05 0.02 -0.04 2.34 1.44 1aqzA1 GLU 30 HG3 -0.95 0.13 0.03 -0.04 2.34 1.51 1aqzA1 SER 31 H -0.11 0.39 -0.34 -0.55 8.46 7.86 1aqzA1 SER 31 HA 0.03 0.01 0.44 -0.75 4.49 4.22 1aqzA1 SER 31 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1aqzA1 SER 31 HB3 -0.03 0.14 0.20 -0.04 3.93 4.20 1aqzA1 ASN 32 H -0.06 0.43 -0.15 -0.55 8.53 8.20 1aqzA1 ASN 32 HA 0.07 0.00 0.45 -0.75 4.76 4.53 1aqzA1 ASN 32 HB2 0.01 0.08 0.19 -0.04 2.88 3.12 1aqzA1 ASN 32 HB3 0.22 -0.01 0.01 -0.04 2.79 2.96 1aqzA1 ASN 32 HD21 0.09 0.36 -0.21 -0.04 7.03 7.23 1aqzA1 ASN 32 HD22 0.10 -0.13 -0.05 -0.04 7.74 7.63 1aqzA1 SER 33 H -0.27 0.45 -0.12 -0.55 8.46 7.97 1aqzA1 SER 33 HA -0.68 0.04 0.43 -0.75 4.49 3.52 1aqzA1 SER 33 HB2 -1.73 -0.02 -0.07 -0.04 3.95 2.09 1aqzA1 SER 33 HB3 -0.59 -0.05 -0.02 -0.04 3.93 3.23 1aqzA1 HIS 34 H -0.39 0.35 -0.26 -0.55 8.41 7.57 1aqzA1 HIS 34 HA -0.15 0.05 0.42 -0.75 4.63 4.20 1aqzA1 HIS 34 HB2 -0.06 0.08 0.13 -0.04 3.26 3.37 1aqzA1 HIS 34 HB3 -0.04 -0.07 0.02 -0.04 3.20 3.06 1aqzA1 HIS 34 HD2 -0.07 -0.10 -0.12 -0.04 6.97 6.63 1aqzA1 HIS 34 HE1 -0.04 0.08 0.05 -0.04 7.75 7.80 1aqzA1 HIS 35 H 0.04 0.35 -0.29 -0.55 8.41 7.96 1aqzA1 HIS 35 HA -0.01 0.03 0.59 -0.75 4.63 4.48 1aqzA1 HIS 35 HB2 0.01 0.11 0.15 -0.04 3.26 3.49 1aqzA1 HIS 35 HB3 0.02 0.01 0.05 -0.04 3.20 3.25 1aqzA1 HIS 35 HD2 0.12 -0.04 0.00 -0.04 6.97 7.00 1aqzA1 HIS 35 HE1 0.04 -0.05 0.01 -0.04 7.75 7.71 1aqzA1 ALA 36 H -0.28 0.22 -0.42 -0.55 8.40 7.37 1aqzA1 ALA 36 HA -0.42 -0.03 0.44 -0.75 4.34 3.58 1aqzA1 ALA 36 HB3 -0.93 0.03 0.10 -0.04 1.41 0.57 1aqzA1 PRO 37 HA -0.15 0.13 0.67 -0.51 4.44 4.59 1aqzA1 PRO 37 HB2 -0.17 -0.02 -0.02 -0.04 2.28 2.03 1aqzA1 PRO 37 HB3 -0.26 0.01 0.10 -0.04 2.02 1.82 1aqzA1 PRO 37 HG2 -0.46 0.04 0.12 -0.04 2.03 1.68 1aqzA1 PRO 37 HG3 -1.25 -0.02 0.06 -0.04 2.03 0.78 1aqzA1 PRO 37 HD2 -0.81 0.04 0.24 -0.04 3.68 3.11 1aqzA1 PRO 37 HD3 -0.80 0.16 0.12 -0.04 3.65 3.09 1aqzA1 LEU 38 H -0.01 0.12 0.06 -0.55 8.37 8.00 1aqzA1 LEU 38 HA 0.15 0.17 0.70 -0.75 4.35 4.62 1aqzA1 LEU 38 HB2 0.05 -0.05 0.22 -0.04 1.64 1.82 1aqzA1 LEU 38 HB3 0.20 -0.04 0.13 -0.04 1.64 1.89 1aqzA1 LEU 38 HG 0.02 0.07 -0.00 -0.04 1.64 1.68 1aqzA1 LEU 38 HD13 -0.14 0.03 0.09 -0.04 0.93 0.87 1aqzA1 LEU 38 HD23 0.13 -0.00 -0.03 -0.04 0.89 0.95 1aqzA1 SER 39 H 0.10 0.50 -0.15 -0.55 8.46 8.36 1aqzA1 SER 39 HA 0.08 0.14 0.76 -0.75 4.49 4.72 1aqzA1 SER 39 HB2 0.04 0.07 -0.22 -0.04 3.95 3.81 1aqzA1 SER 39 HB3 0.01 0.02 -0.27 -0.04 3.93 3.65 1aqzA1 ASP 40 H 0.05 0.23 0.02 -0.55 8.40 8.15 1aqzA1 ASP 40 HA 0.16 0.17 0.85 -0.75 4.63 5.05 1aqzA1 ASP 40 HB2 0.07 0.02 0.00 -0.04 2.71 2.76 1aqzA1 ASP 40 HB3 0.01 0.12 0.12 -0.04 2.70 2.91 1aqzA1 GLY 41 H 0.16 0.76 -0.07 -0.55 8.43 8.74 1aqzA1 GLY 41 HA2 0.14 0.19 0.07 -0.51 4.01 3.89 1aqzA1 GLY 41 HA3 0.09 0.00 0.35 -0.51 4.01 3.94 1aqzA1 LYS 42 H 0.08 0.05 -0.51 -0.55 8.42 7.49 1aqzA1 LYS 42 HA 0.06 0.20 0.74 -0.75 4.32 4.56 1aqzA1 LYS 42 HB2 0.05 -0.05 0.06 -0.04 1.87 1.89 1aqzA1 LYS 42 HB3 0.05 -0.03 0.11 -0.04 1.79 1.88 1aqzA1 LYS 42 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.39 1aqzA1 LYS 42 HG3 0.04 0.17 -0.25 -0.04 1.46 1.38 1aqzA1 LYS 42 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1aqzA1 LYS 42 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.59 1aqzA1 LYS 42 HE2 -0.02 0.03 0.07 -0.04 2.99 3.03 1aqzA1 LYS 42 HE3 0.01 0.23 0.04 -0.04 2.99 3.23 1aqzA1 THR 43 H 0.12 0.50 -0.30 -0.55 8.28 8.05 1aqzA1 THR 43 HA 0.19 0.11 0.67 -0.75 4.39 4.60 1aqzA1 THR 43 HB 0.47 0.02 0.03 -0.04 4.32 4.80 1aqzA1 THR 43 HG23 0.15 -0.01 -0.29 -0.04 1.22 1.03 1aqzA1 GLY 44 H 0.18 0.10 0.20 -0.55 8.43 8.37 1aqzA1 GLY 44 HA2 0.09 0.01 0.32 -0.51 4.01 3.92 1aqzA1 GLY 44 HA3 0.09 0.18 0.18 -0.51 4.01 3.95 1aqzA1 SER 45 H 0.23 0.46 -0.01 -0.55 8.46 8.60 1aqzA1 SER 45 HA 0.17 0.13 0.58 -0.75 4.49 4.62 1aqzA1 SER 45 HB2 0.50 -0.04 0.11 -0.04 3.95 4.48 1aqzA1 SER 45 HB3 0.24 0.01 0.05 -0.04 3.93 4.20 1aqzA1 SER 46 H 0.17 0.20 -0.38 -0.55 8.46 7.90 1aqzA1 SER 46 HA 0.06 0.11 0.28 -0.75 4.49 4.18 1aqzA1 SER 46 HB2 -0.10 -0.07 0.16 -0.04 3.95 3.90 1aqzA1 SER 46 HB3 -0.03 -0.01 -0.20 -0.04 3.93 3.64 1aqzA1 TYR 47 H 0.36 0.03 -0.34 -0.55 8.29 7.79 1aqzA1 TYR 47 HA 0.24 0.13 0.71 -0.75 4.56 4.90 1aqzA1 TYR 47 HB2 0.25 -0.06 0.02 -0.04 3.06 3.23 1aqzA1 TYR 47 HB3 0.06 0.03 0.10 -0.04 2.98 3.13 1aqzA1 TYR 47 HD2 0.02 0.03 -0.04 -0.04 7.15 7.12 1aqzA1 TYR 47 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.72 1aqzA1 PRO 48 HA 0.48 0.17 0.53 -0.51 4.44 5.12 1aqzA1 PRO 48 HB2 0.20 -0.02 0.05 -0.04 2.28 2.47 1aqzA1 PRO 48 HB3 0.46 0.00 0.06 -0.04 2.02 2.50 1aqzA1 PRO 48 HG2 0.13 0.12 0.13 -0.04 2.03 2.37 1aqzA1 PRO 48 HG3 0.06 0.24 0.11 -0.04 2.03 2.40 1aqzA1 PRO 48 HD2 0.08 0.01 0.44 -0.04 3.68 4.17 1aqzA1 PRO 48 HD3 0.25 0.05 0.05 -0.04 3.65 3.96 1aqzA1 HIS 49 H -0.01 0.41 0.39 -0.55 8.41 8.65 1aqzA1 HIS 49 HA 0.13 -0.01 0.58 -0.75 4.63 4.58 1aqzA1 HIS 49 HB2 0.05 -0.10 0.17 -0.04 3.26 3.35 1aqzA1 HIS 49 HB3 -0.00 0.43 0.06 -0.04 3.20 3.65 1aqzA1 HIS 49 HD2 -0.58 0.12 -0.10 -0.04 6.97 6.37 1aqzA1 HIS 49 HE1 0.03 -0.10 -0.02 -0.04 7.75 7.62 1aqzA1 TRP 50 H 0.36 0.09 0.12 -0.55 7.97 7.99 1aqzA1 TRP 50 HA 0.06 0.33 0.63 -0.75 4.62 4.89 1aqzA1 TRP 50 HB2 -0.43 -0.01 0.09 -0.04 3.23 2.83 1aqzA1 TRP 50 HB3 -0.26 -0.03 0.07 -0.04 3.23 2.96 1aqzA1 TRP 50 HD1 0.04 0.32 0.10 -0.04 7.22 7.64 1aqzA1 TRP 50 HE1 -0.05 0.03 -0.07 -0.04 10.20 10.08 1aqzA1 TRP 50 HE3 -0.59 0.02 -0.06 -0.04 7.59 6.92 1aqzA1 TRP 50 HZ2 -0.08 0.11 -0.33 -0.04 7.44 7.10 1aqzA1 TRP 50 HZ3 -0.19 -0.03 -0.05 -0.04 7.13 6.82 1aqzA1 TRP 50 HH2 -0.08 -0.20 -0.20 -0.04 7.19 6.66 1aqzA1 PHE 51 H 0.32 0.68 0.15 -0.55 8.34 8.94 1aqzA1 PHE 51 HA -0.16 0.08 0.68 -0.75 4.62 4.46 1aqzA1 PHE 51 HB2 -0.09 0.06 -0.18 -0.04 3.15 2.90 1aqzA1 PHE 51 HB3 -0.02 0.01 -0.15 -0.04 3.06 2.86 1aqzA1 PHE 51 HD2 -0.01 0.04 -0.08 -0.04 7.28 7.20 1aqzA1 PHE 51 HE2 0.15 0.04 -0.08 -0.04 7.38 7.45 1aqzA1 PHE 51 HZ 0.03 0.00 -0.07 -0.04 7.32 7.24 1aqzA1 THR 52 H -0.72 0.17 0.03 -0.55 8.28 7.21 1aqzA1 THR 52 HA -1.18 0.15 0.26 -0.75 4.39 2.87 1aqzA1 THR 52 HB -0.63 0.25 0.08 -0.04 4.32 3.99 1aqzA1 THR 52 HG23 -1.54 0.02 -0.02 -0.04 1.22 -0.36 1aqzA1 ASN 53 H -1.12 0.07 -0.12 -0.55 8.53 6.81 1aqzA1 ASN 53 HA -0.66 0.00 0.26 -0.75 4.76 3.61 1aqzA1 ASN 53 HB2 -0.38 0.05 -0.22 -0.04 2.88 2.29 1aqzA1 ASN 53 HB3 0.11 0.18 0.09 -0.04 2.79 3.12 1aqzA1 ASN 53 HD21 0.17 0.28 0.12 -0.04 7.03 7.56 1aqzA1 ASN 53 HD22 0.33 0.13 0.03 -0.04 7.74 8.19 1aqzA1 GLY 54 H -0.36 -0.03 -0.39 -0.55 8.43 7.11 1aqzA1 GLY 54 HA2 -0.24 -0.04 0.19 -0.51 4.01 3.41 1aqzA1 GLY 54 HA3 -0.31 0.13 0.40 -0.51 4.01 3.72 1aqzA1 TYR 55 H -0.06 0.45 -0.23 -0.55 8.29 7.90 1aqzA1 TYR 55 HA -0.02 0.14 0.90 -0.75 4.56 4.83 1aqzA1 TYR 55 HB2 0.07 0.09 0.01 -0.04 3.06 3.20 1aqzA1 TYR 55 HB3 0.09 -0.02 -0.03 -0.04 2.98 2.98 1aqzA1 TYR 55 HD2 0.00 0.05 -0.38 -0.04 7.15 6.78 1aqzA1 TYR 55 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 1aqzA1 ASP 56 H 0.20 0.52 0.23 -0.55 8.40 8.80 1aqzA1 ASP 56 HA 0.22 0.19 0.77 -0.75 4.63 5.06 1aqzA1 ASP 56 HB2 0.12 -0.02 0.16 -0.04 2.71 2.93 1aqzA1 ASP 56 HB3 0.08 0.08 0.07 -0.04 2.70 2.89 1aqzA1 GLY 57 H 0.25 0.16 0.14 -0.55 8.43 8.44 1aqzA1 GLY 57 HA2 0.01 0.09 0.33 -0.51 4.01 3.92 1aqzA1 GLY 57 HA3 -0.01 0.20 0.41 -0.51 4.01 4.10 1aqzA1 ASN 58 H 0.09 -0.04 -0.52 -0.55 8.53 7.52 1aqzA1 ASN 58 HA -0.00 0.18 0.84 -0.75 4.76 5.02 1aqzA1 ASN 58 HB2 0.05 -0.08 -0.00 -0.04 2.88 2.80 1aqzA1 ASN 58 HB3 0.03 0.05 0.09 -0.04 2.79 2.92 1aqzA1 ASN 58 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.91 1aqzA1 ASN 58 HD22 -0.01 0.09 0.05 -0.04 7.74 7.82 1aqzA1 GLY 59 H 0.12 0.42 -0.15 -0.55 8.43 8.27 1aqzA1 GLY 59 HA2 -0.00 0.09 0.26 -0.51 4.01 3.85 1aqzA1 GLY 59 HA3 0.02 0.18 0.46 -0.51 4.01 4.16 1aqzA1 LYS 60 H 0.14 -0.08 -0.17 -0.55 8.42 7.75 1aqzA1 LYS 60 HA 0.14 0.17 0.73 -0.75 4.32 4.61 1aqzA1 LYS 60 HB2 0.08 -0.15 0.04 -0.04 1.87 1.80 1aqzA1 LYS 60 HB3 0.06 0.11 -0.06 -0.04 1.79 1.86 1aqzA1 LYS 60 HG2 0.05 0.00 -0.03 -0.04 1.46 1.44 1aqzA1 LYS 60 HG3 0.07 0.10 -0.14 -0.04 1.46 1.45 1aqzA1 LYS 60 HD2 0.04 0.05 -0.07 -0.04 1.69 1.67 1aqzA1 LYS 60 HD3 0.06 -0.07 -0.20 -0.04 1.68 1.43 1aqzA1 LYS 60 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 1aqzA1 LYS 60 HE3 0.03 0.02 -0.03 -0.04 2.99 2.98 1aqzA1 LEU 61 H 0.12 0.14 0.15 -0.55 8.37 8.24 1aqzA1 LEU 61 HA -0.31 0.14 0.50 -0.75 4.35 3.92 1aqzA1 LEU 61 HB2 0.03 -0.02 0.16 -0.04 1.64 1.76 1aqzA1 LEU 61 HB3 -0.06 -0.05 0.07 -0.04 1.64 1.56 1aqzA1 LEU 61 HG -0.25 -0.01 0.03 -0.04 1.64 1.36 1aqzA1 LEU 61 HD13 -0.10 0.00 0.02 -0.04 0.93 0.81 1aqzA1 LEU 61 HD23 -0.60 0.02 -0.05 -0.04 0.89 0.22 1aqzA1 ILE 62 H -0.16 0.65 0.35 -0.55 8.25 8.54 1aqzA1 ILE 62 HA -0.04 -0.02 0.52 -0.75 4.18 3.90 1aqzA1 ILE 62 HB -0.11 0.03 0.06 -0.04 1.89 1.83 1aqzA1 ILE 62 HG12 -0.07 0.14 -0.13 -0.04 1.49 1.38 1aqzA1 ILE 62 HG13 -0.08 -0.04 -0.15 -0.04 1.21 0.90 1aqzA1 ILE 62 HG23 -0.05 0.02 -0.08 -0.04 0.93 0.77 1aqzA1 ILE 62 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.72 1aqzA1 LYS 63 H -0.03 0.07 0.15 -0.55 8.42 8.06 1aqzA1 LYS 63 HA -0.04 0.07 0.47 -0.75 4.32 4.06 1aqzA1 LYS 63 HB2 -0.02 0.02 0.12 -0.04 1.87 1.96 1aqzA1 LYS 63 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.86 1aqzA1 LYS 63 HG2 -0.02 0.01 -0.31 -0.04 1.46 1.09 1aqzA1 LYS 63 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.35 1aqzA1 LYS 63 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 1aqzA1 LYS 63 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1aqzA1 LYS 63 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1aqzA1 LYS 63 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1aqzA1 GLY 64 H -0.04 0.18 0.17 -0.55 8.43 8.19 1aqzA1 GLY 64 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.79 1aqzA1 GLY 64 HA3 -0.04 0.11 0.63 -0.51 4.01 4.20 1aqzA1 ARG 65 H -0.08 0.35 -0.36 -0.55 8.46 7.82 1aqzA1 ARG 65 HA -0.08 0.09 0.73 -0.75 4.34 4.32 1aqzA1 ARG 65 HB2 -0.15 0.19 0.07 -0.04 1.90 1.97 1aqzA1 ARG 65 HB3 -0.15 -0.06 -0.01 -0.04 1.80 1.54 1aqzA1 ARG 65 HG2 -0.08 -0.02 -0.32 -0.04 1.67 1.21 1aqzA1 ARG 65 HG3 -0.10 -0.03 -0.12 -0.04 1.67 1.38 1aqzA1 ARG 65 HD2 -0.11 0.00 -0.02 -0.04 3.22 3.06 1aqzA1 ARG 65 HD3 -0.08 -0.00 -0.09 -0.04 3.22 3.01 1aqzA1 THR 66 H -0.10 0.13 0.10 -0.55 8.28 7.86 1aqzA1 THR 66 HA -0.10 0.24 0.94 -0.75 4.39 4.71 1aqzA1 THR 66 HB -0.06 -0.06 0.11 -0.04 4.32 4.27 1aqzA1 THR 66 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.05 1aqzA1 PRO 67 HA -0.11 0.06 0.53 -0.51 4.44 4.41 1aqzA1 PRO 67 HB2 0.02 -0.03 -0.07 -0.04 2.28 2.16 1aqzA1 PRO 67 HB3 0.05 0.14 0.13 -0.04 2.02 2.30 1aqzA1 PRO 67 HG2 -0.10 -0.00 0.04 -0.04 2.03 1.93 1aqzA1 PRO 67 HG3 -0.48 0.10 0.03 -0.04 2.03 1.64 1aqzA1 PRO 67 HD2 -0.08 0.04 0.17 -0.04 3.68 3.77 1aqzA1 PRO 67 HD3 -0.17 0.21 0.16 -0.04 3.65 3.82 1aqzA1 ILE 68 H -0.05 0.09 0.16 -0.55 8.25 7.90 1aqzA1 ILE 68 HA -0.15 0.08 0.61 -0.75 4.18 3.97 1aqzA1 ILE 68 HB -0.27 -0.02 0.06 -0.04 1.89 1.62 1aqzA1 ILE 68 HG12 -0.08 -0.00 0.02 -0.04 1.49 1.39 1aqzA1 ILE 68 HG13 -0.01 0.03 0.01 -0.04 1.21 1.19 1aqzA1 ILE 68 HG23 -0.62 -0.01 -0.22 -0.04 0.93 0.05 1aqzA1 ILE 68 HD13 0.09 0.01 -0.16 -0.04 0.88 0.78 1aqzA1 LYS 69 H -0.16 0.17 0.12 -0.55 8.42 7.99 1aqzA1 LYS 69 HA -0.05 0.13 0.74 -0.75 4.32 4.38 1aqzA1 LYS 69 HB2 -0.03 0.08 0.03 -0.04 1.87 1.91 1aqzA1 LYS 69 HB3 -0.04 0.01 0.09 -0.04 1.79 1.81 1aqzA1 LYS 69 HG2 0.04 -0.11 0.01 -0.04 1.46 1.36 1aqzA1 LYS 69 HG3 0.02 0.05 -0.02 -0.04 1.46 1.47 1aqzA1 LYS 69 HD2 0.04 0.00 -0.21 -0.04 1.69 1.47 1aqzA1 LYS 69 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.59 1aqzA1 LYS 69 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1aqzA1 LYS 69 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1aqzA1 PHE 70 H 0.14 0.12 0.05 -0.55 8.34 8.10 1aqzA1 PHE 70 HA 0.08 0.23 0.76 -0.75 4.62 4.93 1aqzA1 PHE 70 HB2 0.04 -0.13 0.01 -0.04 3.15 3.03 1aqzA1 PHE 70 HB3 0.02 0.21 0.02 -0.04 3.06 3.27 1aqzA1 PHE 70 HD2 0.02 0.08 -0.20 -0.04 7.28 7.14 1aqzA1 PHE 70 HE2 0.04 0.02 -0.19 -0.04 7.38 7.21 1aqzA1 PHE 70 HZ -0.04 -0.03 -0.16 -0.04 7.32 7.05 1aqzA1 GLY 71 H 0.16 0.03 0.03 -0.55 8.43 8.10 1aqzA1 GLY 71 HA2 0.09 0.00 0.25 -0.51 4.01 3.85 1aqzA1 GLY 71 HA3 0.12 0.23 0.70 -0.51 4.01 4.55 1aqzA1 LYS 72 H 0.16 0.09 -0.06 -0.55 8.42 8.06 1aqzA1 LYS 72 HA 0.08 0.19 0.77 -0.75 4.32 4.61 1aqzA1 LYS 72 HB2 0.06 -0.09 0.05 -0.04 1.87 1.85 1aqzA1 LYS 72 HB3 0.06 -0.02 0.05 -0.04 1.79 1.83 1aqzA1 LYS 72 HG2 0.11 0.10 -0.18 -0.04 1.46 1.45 1aqzA1 LYS 72 HG3 0.13 0.06 -0.29 -0.04 1.46 1.32 1aqzA1 LYS 72 HD2 0.02 0.13 0.07 -0.04 1.69 1.88 1aqzA1 LYS 72 HD3 0.09 -0.10 0.00 -0.04 1.68 1.64 1aqzA1 LYS 72 HE2 0.18 -0.04 -0.05 -0.04 2.99 3.04 1aqzA1 LYS 72 HE3 0.18 0.13 -0.02 -0.04 2.99 3.25 1aqzA1 ALA 73 H 0.05 0.25 0.08 -0.55 8.40 8.24 1aqzA1 ALA 73 HA 0.06 0.09 0.35 -0.75 4.34 4.07 1aqzA1 ALA 73 HB3 0.03 0.04 0.06 -0.04 1.41 1.49 1aqzA1 ASP 74 H 0.03 0.04 -0.28 -0.55 8.40 7.65 1aqzA1 ASP 74 HA 0.01 0.13 0.31 -0.75 4.63 4.32 1aqzA1 ASP 74 HB2 0.02 -0.04 -0.03 -0.04 2.71 2.61 1aqzA1 ASP 74 HB3 0.00 0.04 -0.09 -0.04 2.70 2.61 1aqzA1 CYS 75 H 0.05 0.14 -0.40 -0.55 8.50 7.74 1aqzA1 CYS 75 HA 0.02 0.18 0.54 -0.75 4.58 4.57 1aqzA1 CYS 75 HB2 0.12 -0.08 0.03 -0.04 2.97 3.00 1aqzA1 CYS 75 HB3 -0.15 0.02 -0.05 -0.04 2.97 2.74 1aqzA1 ASP 76 H 0.12 0.31 -0.03 -0.55 8.40 8.25 1aqzA1 ASP 76 HA 0.20 0.23 0.73 -0.75 4.63 5.04 1aqzA1 ASP 76 HB2 0.10 0.00 0.03 -0.04 2.71 2.81 1aqzA1 ASP 76 HB3 0.11 0.03 0.11 -0.04 2.70 2.91 1aqzA1 ARG 77 H 0.07 0.15 -0.37 -0.55 8.46 7.75 1aqzA1 ARG 77 HA 0.03 0.01 0.40 -0.75 4.34 4.02 1aqzA1 ARG 77 HB2 0.03 0.07 0.04 -0.04 1.90 2.00 1aqzA1 ARG 77 HB3 0.06 0.09 -0.15 -0.04 1.80 1.75 1aqzA1 ARG 77 HG2 0.01 -0.04 0.04 -0.04 1.67 1.65 1aqzA1 ARG 77 HG3 -0.01 -0.09 -0.02 -0.04 1.67 1.51 1aqzA1 ARG 77 HD2 0.05 0.23 -0.07 -0.04 3.22 3.38 1aqzA1 ARG 77 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.09 1aqzA1 PRO 78 HA -0.79 0.08 0.45 -0.51 4.44 3.67 1aqzA1 PRO 78 HB2 -0.07 -0.04 0.09 -0.04 2.28 2.22 1aqzA1 PRO 78 HB3 -0.31 0.11 0.14 -0.04 2.02 1.91 1aqzA1 PRO 78 HG2 0.02 -0.03 0.12 -0.04 2.03 2.09 1aqzA1 PRO 78 HG3 -0.11 0.04 0.08 -0.04 2.03 2.00 1aqzA1 PRO 78 HD2 0.00 0.01 0.22 -0.04 3.68 3.87 1aqzA1 PRO 78 HD3 0.01 0.18 0.25 -0.04 3.65 4.05 1aqzA1 PRO 79 HA -0.04 0.27 0.57 -0.51 4.44 4.72 1aqzA1 PRO 79 HB2 0.14 -0.07 -0.04 -0.04 2.28 2.27 1aqzA1 PRO 79 HB3 0.23 -0.04 0.15 -0.04 2.02 2.33 1aqzA1 PRO 79 HG2 0.20 -0.02 -0.08 -0.04 2.03 2.09 1aqzA1 PRO 79 HG3 0.37 0.06 0.00 -0.04 2.03 2.42 1aqzA1 PRO 79 HD2 -0.63 -0.01 0.14 -0.04 3.68 3.14 1aqzA1 PRO 79 HD3 -0.44 0.21 0.18 -0.04 3.65 3.55 1aqzA1 LYS 80 H -0.41 0.71 0.25 -0.55 8.42 8.41 1aqzA1 LYS 80 HA -0.15 0.22 0.73 -0.75 4.32 4.36 1aqzA1 LYS 80 HB2 -0.55 0.10 -0.02 -0.04 1.87 1.36 1aqzA1 LYS 80 HB3 -0.30 -0.13 0.09 -0.04 1.79 1.41 1aqzA1 LYS 80 HG2 -0.05 -0.03 -0.11 -0.04 1.46 1.24 1aqzA1 LYS 80 HG3 -0.11 -0.11 -0.09 -0.04 1.46 1.12 1aqzA1 LYS 80 HD2 -0.02 -0.10 -0.01 -0.04 1.69 1.52 1aqzA1 LYS 80 HD3 -0.06 0.09 0.07 -0.04 1.68 1.74 1aqzA1 LYS 80 HE2 -0.02 0.00 -0.16 -0.04 2.99 2.78 1aqzA1 LYS 80 HE3 0.04 -0.09 -0.07 -0.04 2.99 2.84 1aqzA1 HIS 81 H -0.18 0.75 0.18 -0.55 8.41 8.61 1aqzA1 HIS 81 HA -0.46 0.06 0.91 -0.75 4.63 4.38 1aqzA1 HIS 81 HB2 -1.31 0.06 -0.16 -0.04 3.26 1.82 1aqzA1 HIS 81 HB3 -1.26 -0.07 0.08 -0.04 3.20 1.90 1aqzA1 HIS 81 HD2 -2.75 0.03 -0.02 -0.04 6.97 4.18 1aqzA1 HIS 81 HE1 -0.32 0.06 -0.16 -0.04 7.75 7.28 1aqzA1 SER 82 H -0.50 0.07 0.09 -0.55 8.46 7.57 1aqzA1 SER 82 HA -0.25 0.18 0.57 -0.75 4.49 4.24 1aqzA1 SER 82 HB2 -0.28 -0.28 0.14 -0.04 3.95 3.49 1aqzA1 SER 82 HB3 -0.18 0.05 0.14 -0.04 3.93 3.90 1aqzA1 GLN 83 H -0.17 0.16 0.16 -0.55 8.47 8.07 1aqzA1 GLN 83 HA -0.10 0.12 0.33 -0.75 4.36 3.95 1aqzA1 GLN 83 HB2 -0.07 0.07 -0.01 -0.04 2.15 2.10 1aqzA1 GLN 83 HB3 -0.05 0.06 0.14 -0.04 2.02 2.13 1aqzA1 GLN 83 HG2 -0.05 0.07 0.07 -0.04 2.40 2.44 1aqzA1 GLN 83 HG3 -0.09 -0.01 0.17 -0.04 2.39 2.43 1aqzA1 GLN 83 HE21 -0.06 0.01 0.00 -0.04 6.97 6.88 1aqzA1 GLN 83 HE22 -0.05 0.06 0.02 -0.04 7.69 7.68 1aqzA1 ASN 84 H -0.25 -0.16 -0.48 -0.55 8.53 7.10 1aqzA1 ASN 84 HA -0.09 0.29 0.77 -0.75 4.76 4.99 1aqzA1 ASN 84 HB2 -0.07 0.10 0.06 -0.04 2.88 2.92 1aqzA1 ASN 84 HB3 -0.07 0.04 -0.06 -0.04 2.79 2.66 1aqzA1 ASN 84 HD21 -0.12 -0.01 -0.08 -0.04 7.03 6.77 1aqzA1 ASN 84 HD22 -0.13 -0.11 -0.03 -0.04 7.74 7.43 1aqzA1 GLY 85 H -0.68 0.50 -0.05 -0.55 8.43 7.65 1aqzA1 GLY 85 HA2 -0.85 -0.02 0.33 -0.51 4.01 2.97 1aqzA1 GLY 85 HA3 -0.31 0.13 0.37 -0.51 4.01 3.69 1aqzA1 MET 86 H -0.20 -0.16 -0.33 -0.55 8.47 7.23 1aqzA1 MET 86 HA -0.02 0.36 0.94 -0.75 4.52 5.04 1aqzA1 MET 86 HB2 -0.04 -0.09 -0.09 -0.04 2.15 1.88 1aqzA1 MET 86 HB3 0.00 0.05 0.09 -0.04 2.03 2.13 1aqzA1 MET 86 HG2 -0.05 0.13 -0.40 -0.04 2.63 2.27 1aqzA1 MET 86 HG3 -0.07 -0.04 -0.23 -0.04 2.56 2.18 1aqzA1 MET 86 HE3 0.04 0.02 0.00 -0.04 2.10 2.12 1aqzA1 GLY 87 H -0.15 -0.11 0.01 -0.55 8.43 7.64 1aqzA1 GLY 87 HA2 -0.05 0.10 0.54 -0.51 4.01 4.09 1aqzA1 GLY 87 HA3 -0.07 -0.04 0.34 -0.51 4.01 3.72 1aqzA1 LYS 88 H -0.01 0.10 0.17 -0.55 8.42 8.13 1aqzA1 LYS 88 HA 0.03 0.20 0.39 -0.75 4.32 4.19 1aqzA1 LYS 88 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 1aqzA1 LYS 88 HB3 0.00 0.02 0.15 -0.04 1.79 1.91 1aqzA1 LYS 88 HG2 -0.01 -0.14 0.12 -0.04 1.46 1.40 1aqzA1 LYS 88 HG3 0.00 0.05 -0.10 -0.04 1.46 1.38 1aqzA1 LYS 88 HD2 -0.00 0.03 0.04 -0.04 1.69 1.72 1aqzA1 LYS 88 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1aqzA1 LYS 88 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 1aqzA1 LYS 88 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1aqzA1 ASP 89 H 0.00 -0.11 -0.46 -0.55 8.40 7.29 1aqzA1 ASP 89 HA 0.05 0.27 0.74 -0.75 4.63 4.94 1aqzA1 ASP 89 HB2 0.01 -0.07 -0.04 -0.04 2.71 2.56 1aqzA1 ASP 89 HB3 0.05 0.06 0.07 -0.04 2.70 2.83 1aqzA1 ASP 90 H 0.04 0.19 -0.35 -0.55 8.40 7.73 1aqzA1 ASP 90 HA -0.04 0.10 0.36 -0.75 4.63 4.29 1aqzA1 ASP 90 HB2 0.12 0.20 -0.05 -0.04 2.71 2.95 1aqzA1 ASP 90 HB3 0.17 0.08 -0.06 -0.04 2.70 2.85 1aqzA1 HIS 91 H -0.12 0.44 0.28 -0.55 8.41 8.46 1aqzA1 HIS 91 HA 0.02 0.23 0.59 -0.75 4.63 4.71 1aqzA1 HIS 91 HB2 -0.00 0.01 0.15 -0.04 3.26 3.38 1aqzA1 HIS 91 HB3 0.00 0.07 0.14 -0.04 3.20 3.37 1aqzA1 HIS 91 HD2 0.01 0.26 -0.04 -0.04 6.97 7.16 1aqzA1 HIS 91 HE1 -0.00 0.29 -0.01 -0.04 7.75 7.99 1aqzA1 TYR 92 H -0.22 0.40 0.31 -0.55 8.29 8.22 1aqzA1 TYR 92 HA 0.13 0.17 0.55 -0.75 4.56 4.65 1aqzA1 TYR 92 HB2 0.16 -0.00 0.13 -0.04 3.06 3.31 1aqzA1 TYR 92 HB3 -0.13 0.04 -0.16 -0.04 2.98 2.69 1aqzA1 TYR 92 HD2 -0.05 0.20 -0.24 -0.04 7.15 7.02 1aqzA1 TYR 92 HE2 -0.33 -0.01 -0.14 -0.04 6.85 6.33 1aqzA1 LEU 93 H 0.51 0.21 0.18 -0.55 8.37 8.72 1aqzA1 LEU 93 HA 0.07 0.18 0.92 -0.75 4.35 4.76 1aqzA1 LEU 93 HB2 0.39 0.15 0.13 -0.04 1.64 2.27 1aqzA1 LEU 93 HB3 0.19 0.00 0.02 -0.04 1.64 1.81 1aqzA1 LEU 93 HG 0.23 0.02 -0.02 -0.04 1.64 1.82 1aqzA1 LEU 93 HD13 0.39 0.04 -0.04 -0.04 0.93 1.27 1aqzA1 LEU 93 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 1aqzA1 LEU 94 H -0.24 0.77 0.38 -0.55 8.37 8.73 1aqzA1 LEU 94 HA 0.09 0.20 0.88 -0.75 4.35 4.77 1aqzA1 LEU 94 HB2 -1.03 0.03 -0.04 -0.04 1.64 0.56 1aqzA1 LEU 94 HB3 -0.27 0.04 -0.05 -0.04 1.64 1.33 1aqzA1 LEU 94 HG 0.02 -0.08 -0.41 -0.04 1.64 1.13 1aqzA1 LEU 94 HD13 0.08 0.03 -0.18 -0.04 0.93 0.82 1aqzA1 LEU 94 HD23 0.27 0.01 -0.34 -0.04 0.89 0.79 1aqzA1 GLU 95 H -0.07 0.59 0.33 -0.55 8.60 8.90 1aqzA1 GLU 95 HA -0.15 0.35 1.05 -0.75 4.29 4.79 1aqzA1 GLU 95 HB2 -0.21 -0.02 -0.03 -0.04 2.09 1.79 1aqzA1 GLU 95 HB3 -0.21 -0.08 -0.08 -0.04 1.99 1.59 1aqzA1 GLU 95 HG2 -0.41 0.18 0.00 -0.04 2.34 2.07 1aqzA1 GLU 95 HG3 -0.26 -0.02 -0.14 -0.04 2.34 1.88 1aqzA1 PHE 96 H 0.04 0.46 0.27 -0.55 8.34 8.56 1aqzA1 PHE 96 HA -0.08 0.11 0.80 -0.75 4.62 4.70 1aqzA1 PHE 96 HB2 0.25 -0.00 -0.23 -0.04 3.15 3.13 1aqzA1 PHE 96 HB3 0.05 -0.04 -0.02 -0.04 3.06 3.01 1aqzA1 PHE 96 HD2 0.08 -0.03 -0.05 -0.04 7.28 7.24 1aqzA1 PHE 96 HE2 0.27 -0.06 -0.08 -0.04 7.38 7.47 1aqzA1 PHE 96 HZ 0.47 0.06 0.01 -0.04 7.32 7.81 1aqzA1 PRO 97 HA -0.64 0.33 0.53 -0.51 4.44 4.16 1aqzA1 PRO 97 HB2 -0.93 -0.11 0.05 -0.04 2.28 1.25 1aqzA1 PRO 97 HB3 -0.89 0.32 0.19 -0.04 2.02 1.60 1aqzA1 PRO 97 HG2 -2.60 -0.00 0.03 -0.04 2.03 -0.58 1aqzA1 PRO 97 HG3 -1.90 0.08 0.06 -0.04 2.03 0.23 1aqzA1 PRO 97 HD2 -2.17 0.06 0.14 -0.04 3.68 1.67 1aqzA1 PRO 97 HD3 -1.18 0.09 0.23 -0.04 3.65 2.75 1aqzA1 THR 98 H -0.65 0.61 0.21 -0.55 8.28 7.91 1aqzA1 THR 98 HA -0.23 0.14 0.58 -0.75 4.39 4.13 1aqzA1 THR 98 HB -0.17 0.06 -0.13 -0.04 4.32 4.04 1aqzA1 THR 98 HG23 -0.38 -0.03 -0.36 -0.04 1.22 0.41 1aqzA1 PHE 99 H 0.12 0.20 0.07 -0.55 8.34 8.17 1aqzA1 PHE 99 HA 0.25 0.24 0.79 -0.75 4.62 5.15 1aqzA1 PHE 99 HB2 0.05 -0.13 -0.06 -0.04 3.15 2.96 1aqzA1 PHE 99 HB3 0.13 -0.04 0.01 -0.04 3.06 3.11 1aqzA1 PHE 99 HD2 -0.13 0.05 -0.15 -0.04 7.28 7.01 1aqzA1 PHE 99 HE2 -0.01 -0.02 -0.28 -0.04 7.38 7.02 1aqzA1 PHE 99 HZ 0.09 0.06 -0.11 -0.04 7.32 7.32 1aqzA1 PRO 100 HA -0.22 0.15 0.49 -0.51 4.44 4.35 1aqzA1 PRO 100 HB2 -0.03 -0.03 0.16 -0.04 2.28 2.34 1aqzA1 PRO 100 HB3 -0.18 0.15 0.22 -0.04 2.02 2.17 1aqzA1 PRO 100 HG2 -0.11 0.04 0.11 -0.04 2.03 2.03 1aqzA1 PRO 100 HG3 -0.65 0.06 0.03 -0.04 2.03 1.44 1aqzA1 PRO 100 HD2 0.17 0.06 0.20 -0.04 3.68 4.07 1aqzA1 PRO 100 HD3 0.19 0.18 0.22 -0.04 3.65 4.20 1aqzA1 ASP 101 H 0.16 0.07 -0.20 -0.55 8.40 7.88 1aqzA1 ASP 101 HA 0.06 0.16 0.31 -0.75 4.63 4.41 1aqzA1 ASP 101 HB2 0.06 0.04 0.11 -0.04 2.71 2.88 1aqzA1 ASP 101 HB3 0.06 0.01 0.06 -0.04 2.70 2.79 1aqzA1 GLY 102 H 0.19 0.35 -0.39 -0.55 8.43 8.04 1aqzA1 GLY 102 HA2 0.11 0.01 0.24 -0.51 4.01 3.85 1aqzA1 GLY 102 HA3 0.08 0.08 0.58 -0.51 4.01 4.25 1aqzA1 HIS 103 H 0.25 -0.07 -0.42 -0.55 8.41 7.62 1aqzA1 HIS 103 HA 0.06 0.07 0.14 -0.75 4.63 4.14 1aqzA1 HIS 103 HB2 -0.01 0.02 0.02 -0.04 3.26 3.26 1aqzA1 HIS 103 HB3 -0.02 -0.03 -0.02 -0.04 3.20 3.09 1aqzA1 HIS 103 HD2 -0.06 0.23 -0.34 -0.04 6.97 6.75 1aqzA1 HIS 103 HE1 -1.55 0.01 -0.13 -0.04 7.75 6.03 1aqzA1 ASP 104 H 0.18 0.08 0.11 -0.55 8.40 8.22 1aqzA1 ASP 104 HA 0.22 0.15 0.72 -0.75 4.63 4.97 1aqzA1 ASP 104 HB2 0.20 -0.08 0.14 -0.04 2.71 2.93 1aqzA1 ASP 104 HB3 0.33 0.10 -0.01 -0.04 2.70 3.08 1aqzA1 TYR 105 H 0.41 0.23 0.10 -0.55 8.29 8.48 1aqzA1 TYR 105 HA 0.10 -0.01 0.37 -0.75 4.56 4.26 1aqzA1 TYR 105 HB2 0.01 0.10 0.01 -0.04 3.06 3.14 1aqzA1 TYR 105 HB3 -0.35 0.02 0.07 -0.04 2.98 2.67 1aqzA1 TYR 105 HD2 0.04 -0.02 -0.21 -0.04 7.15 6.92 1aqzA1 TYR 105 HE2 0.16 0.01 -0.40 -0.04 6.85 6.57 1aqzA1 LYS 106 H -0.51 0.12 0.09 -0.55 8.42 7.57 1aqzA1 LYS 106 HA -0.19 0.12 0.54 -0.75 4.32 4.03 1aqzA1 LYS 106 HB2 -0.30 -0.02 0.24 -0.04 1.87 1.75 1aqzA1 LYS 106 HB3 -0.22 -0.07 0.13 -0.04 1.79 1.59 1aqzA1 LYS 106 HG2 -0.11 -0.00 0.03 -0.04 1.46 1.33 1aqzA1 LYS 106 HG3 -0.08 0.11 -0.03 -0.04 1.46 1.43 1aqzA1 LYS 106 HD2 -0.14 -0.04 0.06 -0.04 1.69 1.53 1aqzA1 LYS 106 HD3 -0.08 -0.00 0.02 -0.04 1.68 1.57 1aqzA1 LYS 106 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1aqzA1 LYS 106 HE3 0.03 0.05 0.07 -0.04 2.99 3.10 1aqzA1 PHE 107 H -0.01 0.41 0.21 -0.55 8.34 8.39 1aqzA1 PHE 107 HA 0.31 0.07 0.30 -0.75 4.62 4.54 1aqzA1 PHE 107 HB2 0.43 0.30 0.11 -0.04 3.15 3.94 1aqzA1 PHE 107 HB3 0.68 0.06 0.03 -0.04 3.06 3.79 1aqzA1 PHE 107 HD2 0.24 0.02 -0.13 -0.04 7.28 7.37 1aqzA1 PHE 107 HE2 0.05 0.03 0.01 -0.04 7.38 7.42 1aqzA1 PHE 107 HZ 0.02 -0.01 0.02 -0.04 7.32 7.31 1aqzA1 ASP 108 H -0.57 0.09 -0.26 -0.55 8.40 7.11 1aqzA1 ASP 108 HA 0.13 -0.08 0.99 -0.75 4.63 4.92 1aqzA1 ASP 108 HB2 -0.33 0.01 0.08 -0.04 2.71 2.42 1aqzA1 ASP 108 HB3 -0.06 0.04 0.12 -0.04 2.70 2.76 1aqzA1 SER 109 H -0.11 0.41 -0.26 -0.55 8.46 7.95 1aqzA1 SER 109 HA -0.05 0.04 0.36 -0.75 4.49 4.09 1aqzA1 SER 109 HB2 -0.06 0.21 0.11 -0.04 3.95 4.17 1aqzA1 SER 109 HB3 -0.15 -0.07 0.16 -0.04 3.93 3.84 1aqzA1 LYS 110 H -0.00 0.35 0.10 -0.55 8.42 8.31 1aqzA1 LYS 110 HA 0.04 0.09 0.50 -0.75 4.32 4.20 1aqzA1 LYS 110 HB2 0.04 0.06 -0.18 -0.04 1.87 1.75 1aqzA1 LYS 110 HB3 0.02 -0.01 0.01 -0.04 1.79 1.76 1aqzA1 LYS 110 HG2 0.02 -0.05 -0.12 -0.04 1.46 1.28 1aqzA1 LYS 110 HG3 0.04 0.01 0.08 -0.04 1.46 1.54 1aqzA1 LYS 110 HD2 0.04 0.09 0.04 -0.04 1.69 1.82 1aqzA1 LYS 110 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 1aqzA1 LYS 110 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1aqzA1 LYS 110 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.91 1aqzA1 LYS 111 H 0.03 0.10 -0.05 -0.55 8.42 7.95 1aqzA1 LYS 111 HA 0.02 -0.15 0.38 -0.75 4.32 3.81 1aqzA1 LYS 111 HB2 0.01 0.01 -0.02 -0.04 1.87 1.84 1aqzA1 LYS 111 HB3 0.01 0.03 0.09 -0.04 1.79 1.89 1aqzA1 LYS 111 HG2 0.02 0.02 0.04 -0.04 1.46 1.49 1aqzA1 LYS 111 HG3 0.02 0.01 0.06 -0.04 1.46 1.50 1aqzA1 LYS 111 HD2 0.03 -0.03 0.13 -0.04 1.69 1.77 1aqzA1 LYS 111 HD3 0.02 0.05 0.06 -0.04 1.68 1.77 1aqzA1 LYS 111 HE2 0.03 0.06 0.07 -0.04 2.99 3.11 1aqzA1 LYS 111 HE3 0.03 -0.07 0.17 -0.04 2.99 3.07 1aqzA1 PRO 112 HA 0.02 -0.07 0.30 -0.51 4.44 4.18 1aqzA1 PRO 112 HB2 0.02 0.14 -0.06 -0.04 2.28 2.33 1aqzA1 PRO 112 HB3 0.01 -0.01 0.04 -0.04 2.02 2.03 1aqzA1 PRO 112 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.96 1aqzA1 PRO 112 HG3 -0.00 0.01 0.03 -0.04 2.03 2.02 1aqzA1 PRO 112 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 1aqzA1 PRO 112 HD3 -0.00 0.09 0.22 -0.04 3.65 3.91 1aqzA1 LYS 113 H 0.04 0.07 0.01 -0.55 8.42 7.99 1aqzA1 LYS 113 HA 0.05 0.14 0.23 -0.75 4.32 3.98 1aqzA1 LYS 113 HB2 0.10 0.12 0.06 -0.04 1.87 2.11 1aqzA1 LYS 113 HB3 0.08 -0.12 0.13 -0.04 1.79 1.83 1aqzA1 LYS 113 HG2 0.17 -0.08 -0.13 -0.04 1.46 1.38 1aqzA1 LYS 113 HG3 0.23 0.13 -0.05 -0.04 1.46 1.74 1aqzA1 LYS 113 HD2 0.18 0.05 0.15 -0.04 1.69 2.03 1aqzA1 LYS 113 HD3 0.13 -0.10 0.06 -0.04 1.68 1.73 1aqzA1 LYS 113 HE2 0.50 -0.00 0.04 -0.04 2.99 3.49 1aqzA1 LYS 113 HE3 0.31 0.54 0.19 -0.04 2.99 3.99 1aqzA1 GLU 114 H -0.02 0.14 0.06 -0.55 8.60 8.23 1aqzA1 GLU 114 HA 0.02 0.02 0.50 -0.75 4.29 4.08 1aqzA1 GLU 114 HB2 -0.15 -0.01 0.10 -0.04 2.09 1.99 1aqzA1 GLU 114 HB3 -0.40 0.01 0.05 -0.04 1.99 1.61 1aqzA1 GLU 114 HG2 0.26 0.23 -0.43 -0.04 2.34 2.35 1aqzA1 GLU 114 HG3 0.01 -0.08 0.03 -0.04 2.34 2.26 1aqzA1 ASN 115 H 0.10 0.06 0.11 -0.55 8.53 8.25 1aqzA1 ASN 115 HA 0.16 0.12 0.42 -0.75 4.76 4.70 1aqzA1 ASN 115 HB2 0.09 0.01 0.13 -0.04 2.88 3.07 1aqzA1 ASN 115 HB3 0.13 -0.03 0.14 -0.04 2.79 2.99 1aqzA1 ASN 115 HD21 0.08 -0.02 -0.00 -0.04 7.03 7.04 1aqzA1 ASN 115 HD22 0.07 0.00 0.02 -0.04 7.74 7.78 1aqzA1 PRO 116 HA 0.06 0.05 0.40 -0.51 4.44 4.45 1aqzA1 PRO 116 HB2 -0.45 0.06 0.02 -0.04 2.28 1.87 1aqzA1 PRO 116 HB3 -0.41 0.01 0.07 -0.04 2.02 1.65 1aqzA1 PRO 116 HG2 0.04 0.15 0.03 -0.04 2.03 2.21 1aqzA1 PRO 116 HG3 0.16 0.03 0.06 -0.04 2.03 2.25 1aqzA1 PRO 116 HD2 0.13 -0.04 0.21 -0.04 3.68 3.94 1aqzA1 PRO 116 HD3 0.22 0.26 0.23 -0.04 3.65 4.32 1aqzA1 GLY 117 H 0.13 -0.04 -0.24 -0.55 8.43 7.73 1aqzA1 GLY 117 HA2 0.11 -0.05 0.26 -0.51 4.01 3.82 1aqzA1 GLY 117 HA3 0.11 0.08 0.35 -0.51 4.01 4.04 1aqzA1 PRO 118 HA 0.14 0.19 0.57 -0.51 4.44 4.83 1aqzA1 PRO 118 HB2 0.07 0.05 0.04 -0.04 2.28 2.40 1aqzA1 PRO 118 HB3 0.08 0.08 -0.08 -0.04 2.02 2.06 1aqzA1 PRO 118 HG2 0.06 0.03 -0.01 -0.04 2.03 2.07 1aqzA1 PRO 118 HG3 0.08 0.01 -0.03 -0.04 2.03 2.05 1aqzA1 PRO 118 HD2 0.06 0.10 0.21 -0.04 3.68 4.02 1aqzA1 PRO 118 HD3 0.08 0.03 0.12 -0.04 3.65 3.84 1aqzA1 ALA 119 H -0.17 0.16 0.05 -0.55 8.40 7.89 1aqzA1 ALA 119 HA -0.27 0.23 0.92 -0.75 4.34 4.47 1aqzA1 ALA 119 HB3 -0.43 0.02 0.01 -0.04 1.41 0.98 1aqzA1 ARG 120 H -0.35 0.62 0.33 -0.55 8.46 8.50 1aqzA1 ARG 120 HA -0.35 0.27 0.80 -0.75 4.34 4.31 1aqzA1 ARG 120 HB2 -0.33 -0.11 -0.07 -0.04 1.90 1.35 1aqzA1 ARG 120 HB3 -0.25 -0.04 -0.06 -0.04 1.80 1.41 1aqzA1 ARG 120 HG2 -0.29 0.01 -0.49 -0.04 1.67 0.85 1aqzA1 ARG 120 HG3 -0.23 -0.05 -0.21 -0.04 1.67 1.14 1aqzA1 ARG 120 HD2 -0.22 -0.08 -0.32 -0.04 3.22 2.57 1aqzA1 ARG 120 HD3 -0.41 0.12 -0.33 -0.04 3.22 2.56 1aqzA1 VAL 121 H -0.16 0.72 0.24 -0.55 8.24 8.49 1aqzA1 VAL 121 HA -0.26 0.13 0.93 -0.75 4.13 4.17 1aqzA1 VAL 121 HB -0.10 -0.08 0.05 -0.04 2.12 1.96 1aqzA1 VAL 121 HG13 0.06 0.05 -0.01 -0.04 0.97 1.04 1aqzA1 VAL 121 HG23 0.09 0.02 -0.15 -0.04 0.95 0.87 1aqzA1 ILE 122 H -0.41 0.63 0.34 -0.55 8.25 8.26 1aqzA1 ILE 122 HA -0.26 0.43 1.12 -0.75 4.18 4.72 1aqzA1 ILE 122 HB -0.67 -0.16 0.11 -0.04 1.89 1.14 1aqzA1 ILE 122 HG12 -0.41 0.06 -0.16 -0.04 1.49 0.94 1aqzA1 ILE 122 HG13 -0.41 -0.04 -0.16 -0.04 1.21 0.55 1aqzA1 ILE 122 HG23 -0.39 0.02 -0.10 -0.04 0.93 0.41 1aqzA1 ILE 122 HD13 -0.70 0.02 -0.23 -0.04 0.88 -0.08 1aqzA1 TYR 123 H -0.39 0.57 0.33 -0.55 8.29 8.25 1aqzA1 TYR 123 HA -0.22 0.19 0.80 -0.75 4.56 4.57 1aqzA1 TYR 123 HB2 -0.07 -0.02 -0.26 -0.04 3.06 2.67 1aqzA1 TYR 123 HB3 -0.11 -0.05 -0.28 -0.04 2.98 2.50 1aqzA1 TYR 123 HD2 -0.08 -0.04 -0.34 -0.04 7.15 6.66 1aqzA1 TYR 123 HE2 -0.02 0.02 -0.19 -0.04 6.85 6.63 1aqzA1 THR 124 H 0.07 0.28 0.14 -0.55 8.28 8.22 1aqzA1 THR 124 HA -0.05 0.28 0.81 -0.75 4.39 4.67 1aqzA1 THR 124 HB -0.01 0.16 -0.00 -0.04 4.32 4.42 1aqzA1 THR 124 HG23 -0.02 0.06 -0.15 -0.04 1.22 1.07 1aqzA1 TYR 125 H -0.04 0.79 0.41 -0.55 8.29 8.90 1aqzA1 TYR 125 HA -0.13 0.15 0.64 -0.75 4.56 4.47 1aqzA1 TYR 125 HB2 -0.39 0.04 -0.10 -0.04 3.06 2.56 1aqzA1 TYR 125 HB3 -0.94 -0.10 0.08 -0.04 2.98 1.98 1aqzA1 TYR 125 HD2 -0.31 -0.06 -0.30 -0.04 7.15 6.44 1aqzA1 TYR 125 HE2 -0.05 0.08 -0.12 -0.04 6.85 6.72 1aqzA1 PRO 126 HA -0.80 0.09 0.31 -0.51 4.44 3.53 1aqzA1 PRO 126 HB2 -0.45 0.03 0.09 -0.04 2.28 1.91 1aqzA1 PRO 126 HB3 -1.09 0.08 0.06 -0.04 2.02 1.03 1aqzA1 PRO 126 HG2 -0.19 -0.02 0.00 -0.04 2.03 1.78 1aqzA1 PRO 126 HG3 -0.21 0.08 0.08 -0.04 2.03 1.95 1aqzA1 PRO 126 HD2 -0.11 0.01 0.20 -0.04 3.68 3.73 1aqzA1 PRO 126 HD3 -0.13 0.29 0.46 -0.04 3.65 4.23 1aqzA1 ASN 127 H -0.10 0.08 -0.18 -0.55 8.53 7.78 1aqzA1 ASN 127 HA -0.07 0.26 0.39 -0.75 4.76 4.58 1aqzA1 ASN 127 HB2 -0.03 -0.07 -0.03 -0.04 2.88 2.71 1aqzA1 ASN 127 HB3 -0.03 0.02 0.07 -0.04 2.79 2.81 1aqzA1 ASN 127 HD21 -0.08 0.06 -0.02 -0.04 7.03 6.95 1aqzA1 ASN 127 HD22 -0.06 -0.01 -0.05 -0.04 7.74 7.59 1aqzA1 LYS 128 H 0.04 0.38 -0.22 -0.55 8.42 8.06 1aqzA1 LYS 128 HA 0.26 0.14 0.27 -0.75 4.32 4.24 1aqzA1 LYS 128 HB2 0.09 0.10 -0.11 -0.04 1.87 1.91 1aqzA1 LYS 128 HB3 0.09 -0.05 0.10 -0.04 1.79 1.88 1aqzA1 LYS 128 HG2 0.24 0.03 -0.08 -0.04 1.46 1.61 1aqzA1 LYS 128 HG3 0.08 -0.00 -0.16 -0.04 1.46 1.34 1aqzA1 LYS 128 HD2 0.03 -0.06 -0.07 -0.04 1.69 1.55 1aqzA1 LYS 128 HD3 0.07 -0.06 -0.07 -0.04 1.68 1.59 1aqzA1 LYS 128 HE2 -0.05 0.10 -0.09 -0.04 2.99 2.91 1aqzA1 LYS 128 HE3 0.04 -0.15 -0.12 -0.04 2.99 2.72 1aqzA1 VAL 129 H 0.06 -0.03 -0.16 -0.55 8.24 7.55 1aqzA1 VAL 129 HA 0.09 0.13 0.48 -0.75 4.13 4.08 1aqzA1 VAL 129 HB 0.02 -0.07 -0.01 -0.04 2.12 2.02 1aqzA1 VAL 129 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 1aqzA1 VAL 129 HG23 0.02 0.00 -0.09 -0.04 0.95 0.84 1aqzA1 PHE 130 H 0.19 0.13 0.17 -0.55 8.34 8.28 1aqzA1 PHE 130 HA -0.07 0.13 0.59 -0.75 4.62 4.51 1aqzA1 PHE 130 HB2 -0.10 0.05 0.10 -0.04 3.15 3.16 1aqzA1 PHE 130 HB3 -0.02 -0.04 0.12 -0.04 3.06 3.08 1aqzA1 PHE 130 HD2 -0.10 0.03 -0.15 -0.04 7.28 7.02 1aqzA1 PHE 130 HE2 -0.13 0.00 -0.17 -0.04 7.38 7.04 1aqzA1 PHE 130 HZ -0.91 -0.06 -0.17 -0.04 7.32 6.14 1aqzA1 CYS 131 H -0.68 0.70 0.42 -0.55 8.50 8.39 1aqzA1 CYS 131 HA -0.38 0.07 0.73 -0.75 4.58 4.25 1aqzA1 CYS 131 HB2 -0.99 0.06 -0.06 -0.04 2.97 1.94 1aqzA1 CYS 131 HB3 -1.65 -0.07 -0.10 -0.04 2.97 1.11 1aqzA1 GLY 132 H -1.17 0.36 0.31 -0.55 8.43 7.39 1aqzA1 GLY 132 HA2 -1.08 0.04 0.25 -0.51 4.01 2.71 1aqzA1 GLY 132 HA3 -0.29 0.14 0.48 -0.51 4.01 3.83 1aqzA1 ILE 133 H -1.37 0.21 0.15 -0.55 8.25 6.69 1aqzA1 ILE 133 HA -0.48 0.32 1.01 -0.75 4.18 4.28 1aqzA1 ILE 133 HB -0.78 -0.04 0.07 -0.04 1.89 1.09 1aqzA1 ILE 133 HG12 -0.43 0.07 -0.08 -0.04 1.49 1.01 1aqzA1 ILE 133 HG13 -0.80 -0.10 -0.24 -0.04 1.21 0.03 1aqzA1 ILE 133 HG23 -0.56 0.01 -0.18 -0.04 0.93 0.16 1aqzA1 ILE 133 HD13 -0.54 -0.01 -0.18 -0.04 0.88 0.11 1aqzA1 VAL 134 H -0.33 0.64 0.35 -0.55 8.24 8.35 1aqzA1 VAL 134 HA -0.09 0.13 0.96 -0.75 4.13 4.38 1aqzA1 VAL 134 HB -0.13 -0.01 -0.18 -0.04 2.12 1.76 1aqzA1 VAL 134 HG13 -0.07 -0.02 -0.31 -0.04 0.97 0.53 1aqzA1 VAL 134 HG23 -0.36 0.01 -0.18 -0.04 0.95 0.38 1aqzA1 ALA 135 H -0.10 0.64 0.32 -0.55 8.40 8.71 1aqzA1 ALA 135 HA -0.21 0.26 0.78 -0.75 4.34 4.41 1aqzA1 ALA 135 HB3 -0.05 -0.01 -0.15 -0.04 1.41 1.15 1aqzA1 HIS 136 H -0.10 0.64 0.20 -0.55 8.41 8.61 1aqzA1 HIS 136 HA -0.00 0.25 0.58 -0.75 4.63 4.69 1aqzA1 HIS 136 HB2 -0.01 0.04 0.13 -0.04 3.26 3.38 1aqzA1 HIS 136 HB3 0.00 0.06 -0.20 -0.04 3.20 3.02 1aqzA1 HIS 136 HD2 -0.03 0.10 -0.15 -0.04 6.97 6.85 1aqzA1 HIS 136 HE1 0.04 -0.00 -0.10 -0.04 7.75 7.64 1aqzA1 GLN 137 H 0.10 0.41 0.17 -0.55 8.47 8.61 1aqzA1 GLN 137 HA 0.05 0.14 0.61 -0.75 4.36 4.40 1aqzA1 GLN 137 HB2 0.05 -0.03 0.17 -0.04 2.15 2.30 1aqzA1 GLN 137 HB3 0.03 -0.04 -0.05 -0.04 2.02 1.92 1aqzA1 GLN 137 HG2 0.03 0.01 0.03 -0.04 2.40 2.43 1aqzA1 GLN 137 HG3 0.03 0.04 -0.06 -0.04 2.39 2.35 1aqzA1 GLN 137 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1aqzA1 GLN 137 HE22 0.02 0.00 -0.03 -0.04 7.69 7.65 1aqzA1 ARG 138 H 0.06 0.25 -0.01 -0.55 8.46 8.21 1aqzA1 ARG 138 HA 0.03 0.16 0.97 -0.75 4.34 4.75 1aqzA1 ARG 138 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 1aqzA1 ARG 138 HB3 0.01 -0.01 -0.10 -0.04 1.80 1.66 1aqzA1 ARG 138 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.56 1aqzA1 ARG 138 HG3 0.02 0.08 -0.07 -0.04 1.67 1.66 1aqzA1 ARG 138 HD2 0.02 0.04 -0.18 -0.04 3.22 3.07 1aqzA1 ARG 138 HD3 0.03 -0.11 -0.16 -0.04 3.22 2.93 1aqzA1 GLY 139 H 0.03 0.64 0.22 -0.55 8.43 8.77 1aqzA1 GLY 139 HA2 0.02 0.00 0.37 -0.51 4.01 3.89 1aqzA1 GLY 139 HA3 -0.00 -0.04 0.42 -0.51 4.01 3.88 1aqzA1 ASN 140 H -0.04 0.06 0.12 -0.55 8.53 8.13 1aqzA1 ASN 140 HA 0.02 0.26 0.60 -0.75 4.76 4.88 1aqzA1 ASN 140 HB2 -0.00 -0.05 0.04 -0.04 2.88 2.83 1aqzA1 ASN 140 HB3 0.03 0.18 0.08 -0.04 2.79 3.04 1aqzA1 ASN 140 HD21 0.07 -0.03 -0.04 -0.04 7.03 6.99 1aqzA1 ASN 140 HD22 0.05 0.03 -0.01 -0.04 7.74 7.77 1aqzA1 GLN 141 H -0.29 0.38 -0.03 -0.55 8.47 7.98 1aqzA1 GLN 141 HA -1.07 0.18 0.54 -0.75 4.36 3.25 1aqzA1 GLN 141 HB2 -0.15 -0.06 0.13 -0.04 2.15 2.04 1aqzA1 GLN 141 HB3 -0.16 0.11 -0.15 -0.04 2.02 1.79 1aqzA1 GLN 141 HG2 -0.11 0.03 -0.23 -0.04 2.40 2.04 1aqzA1 GLN 141 HG3 -0.07 -0.01 -0.07 -0.04 2.39 2.20 1aqzA1 GLN 141 HE21 -0.03 -0.06 -0.08 -0.04 6.97 6.76 1aqzA1 GLN 141 HE22 -0.05 0.11 -0.15 -0.04 7.69 7.56 1aqzA1 GLY 142 H -0.08 0.13 0.13 -0.55 8.43 8.06 1aqzA1 GLY 142 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 1aqzA1 GLY 142 HA3 -0.00 0.18 0.88 -0.51 4.01 4.56 1aqzA1 ASP 143 H 0.06 0.08 0.17 -0.55 8.40 8.16 1aqzA1 ASP 143 HA 0.06 0.03 0.41 -0.75 4.63 4.38 1aqzA1 ASP 143 HB2 0.04 -0.05 0.14 -0.04 2.71 2.80 1aqzA1 ASP 143 HB3 0.03 0.13 0.05 -0.04 2.70 2.86 1aqzA1 LEU 144 H 0.05 0.12 0.21 -0.55 8.37 8.20 1aqzA1 LEU 144 HA -0.12 0.22 0.51 -0.75 4.35 4.20 1aqzA1 LEU 144 HB2 0.09 -0.08 0.06 -0.04 1.64 1.67 1aqzA1 LEU 144 HB3 -0.09 -0.02 -0.14 -0.04 1.64 1.36 1aqzA1 LEU 144 HG -0.08 0.09 -0.18 -0.04 1.64 1.43 1aqzA1 LEU 144 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 1aqzA1 LEU 144 HD23 -0.80 0.02 -0.29 -0.04 0.89 -0.22 1aqzA1 ARG 145 H -0.05 0.66 0.26 -0.55 8.46 8.78 1aqzA1 ARG 145 HA -0.01 0.11 0.80 -0.75 4.34 4.48 1aqzA1 ARG 145 HB2 0.01 0.08 0.05 -0.04 1.90 2.00 1aqzA1 ARG 145 HB3 0.01 0.08 -0.00 -0.04 1.80 1.84 1aqzA1 ARG 145 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.60 1aqzA1 ARG 145 HG3 0.00 0.01 0.03 -0.04 1.67 1.66 1aqzA1 ARG 145 HD2 0.01 -0.04 -0.68 -0.04 3.22 2.46 1aqzA1 ARG 145 HD3 0.02 -0.04 -0.17 -0.04 3.22 3.00 1aqzA1 LEU 146 H -0.01 0.10 0.13 -0.55 8.37 8.04 1aqzA1 LEU 146 HA 0.03 0.05 0.57 -0.75 4.35 4.25 1aqzA1 LEU 146 HB2 -0.06 -0.07 0.09 -0.04 1.64 1.56 1aqzA1 LEU 146 HB3 0.03 -0.04 0.14 -0.04 1.64 1.73 1aqzA1 LEU 146 HG 0.28 0.31 -0.01 -0.04 1.64 2.18 1aqzA1 LEU 146 HD13 0.26 0.01 -0.00 -0.04 0.93 1.16 1aqzA1 LEU 146 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 1aqzA1 CYS 147 H 0.16 0.54 0.39 -0.55 8.50 9.05 1aqzA1 CYS 147 HA 0.15 0.06 0.68 -0.75 4.58 4.73 1aqzA1 CYS 147 HB2 0.36 -0.02 0.00 -0.04 2.97 3.28 1aqzA1 CYS 147 HB3 0.30 0.08 -0.18 -0.04 2.97 3.13 1aqzA1 SER 148 H 0.16 0.41 0.33 -0.55 8.46 8.82 1aqzA1 SER 148 HA 0.07 0.27 1.10 -0.75 4.49 5.17 1aqzA1 SER 148 HB2 -0.02 0.01 0.13 -0.04 3.95 4.02 1aqzA1 SER 148 HB3 0.03 0.03 0.09 -0.04 3.93 4.04 1aqzA1 HIS 149 H -0.17 0.29 0.11 -0.55 8.41 8.09 1aqzA1 HIS 149 HA -0.27 0.17 0.27 -0.75 4.63 4.05 1aqzA1 HIS 149 HB2 -0.79 0.10 0.06 -0.04 3.26 2.60 1aqzA1 HIS 149 HB3 -1.43 0.11 -0.19 -0.04 3.20 1.64 1aqzA1 HIS 149 HD2 -0.44 -0.03 -0.03 -0.04 6.97 6.42 1aqzA1 HIS 149 HE1 -0.26 0.05 0.02 -0.04 7.75 7.52