============================================================================= 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 3 1.000 102.861 161.337 114.701 -99.200 -91.000 PHE 7 1.000 108.250 149.410 118.319 -99.200 -91.000 TRP 12 1.040 112.563 137.927 128.348 -99.200 -91.000 TRP6 12 1.020 114.446 136.501 128.479 -99.200 -91.000 HIS 13 0.900 110.013 134.787 123.401 -99.200 -91.000 PHE 24 1.000 105.250 151.765 115.106 -99.200 -91.000 PHE 41 1.000 113.026 155.659 124.050 -99.200 -91.000 TYR 47 0.840 105.616 143.250 136.240 -99.200 -91.000 HIS 52 0.900 111.809 152.362 129.665 -99.200 -91.000 TYR 62 0.840 109.031 160.062 123.257 -99.200 -91.000 PHE 70 1.000 105.609 135.416 120.314 -99.200 -91.000 TYR 77 0.840 108.641 129.556 136.520 -99.200 -91.000 HIS 79 0.900 100.814 132.870 129.189 -99.200 -91.000 PHE 81 1.000 98.527 134.554 137.782 -99.200 -91.000 HIS 109 0.900 94.329 131.732 121.441 -99.200 -91.000 HIS 110 0.900 97.970 125.911 122.238 -99.200 -91.000 PHE 111 1.000 106.681 130.908 119.896 -99.200 -91.000 HIS 112 0.900 104.054 124.072 122.657 -99.200 -91.000 HIS 117 0.900 103.787 126.890 117.818 -99.200 -91.000 HIS 118 0.900 111.841 131.988 116.223 -99.200 -91.000 PHE 120 1.000 101.322 132.127 112.231 -99.200 -91.000 PHE 121 1.000 102.985 133.151 116.792 -99.200 -91.000 HIS 122 0.900 111.492 136.388 111.610 -99.200 -91.000 HIS 124 0.900 100.048 137.411 112.589 -99.200 -91.000 PHE 125 1.000 105.252 139.809 117.545 -99.200 -91.000 HIS 134 0.900 98.748 150.803 107.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn1A1 THR 11 HA 0.02 -0.04 0.14 -0.75 4.39 3.76 1xn1A1 SER 12 H 0.04 0.10 0.11 -0.55 8.46 8.16 1xn1A1 SER 12 HA -0.16 0.16 0.89 -0.75 4.49 4.63 1xn1A1 SER 12 HB2 -0.06 0.34 0.13 -0.04 3.95 4.32 1xn1A1 SER 12 HB3 -0.04 -0.07 0.01 -0.04 3.93 3.78 1xn1A1 PHE 13 H -0.40 0.32 0.21 -0.55 8.34 7.92 1xn1A1 PHE 13 HA 0.02 0.13 0.60 -0.75 4.62 4.62 1xn1A1 PHE 13 HB2 0.04 -0.05 0.16 -0.04 3.15 3.25 1xn1A1 PHE 13 HB3 0.02 0.13 -0.14 -0.04 3.06 3.03 1xn1A1 PHE 13 HD2 0.05 0.05 -0.45 -0.04 7.28 6.89 1xn1A1 PHE 13 HE2 0.05 0.01 -0.20 -0.04 7.38 7.20 1xn1A1 PHE 13 HZ 0.03 -0.05 -0.16 -0.04 7.32 7.10 1xn1A1 LYS 14 H 0.29 0.23 0.29 -0.55 8.42 8.67 1xn1A1 LYS 14 HA 0.16 0.23 1.21 -0.75 4.32 5.17 1xn1A1 LYS 14 HB2 0.12 0.22 0.17 -0.04 1.87 2.34 1xn1A1 LYS 14 HB3 0.33 -0.04 -0.02 -0.04 1.79 2.02 1xn1A1 LYS 14 HG2 0.09 -0.02 0.02 -0.04 1.46 1.51 1xn1A1 LYS 14 HG3 0.07 -0.02 -0.15 -0.04 1.46 1.32 1xn1A1 LYS 14 HD2 0.12 -0.06 -0.06 -0.04 1.69 1.65 1xn1A1 LYS 14 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.63 1xn1A1 LYS 14 HE2 -0.01 0.01 0.02 -0.04 2.99 2.98 1xn1A1 LYS 14 HE3 -0.11 0.17 0.02 -0.04 2.99 3.04 1xn1A1 ILE 15 H 0.27 0.83 0.40 -0.55 8.25 9.20 1xn1A1 ILE 15 HA 0.35 0.31 1.05 -0.75 4.18 5.13 1xn1A1 ILE 15 HB 0.34 -0.05 -0.00 -0.04 1.89 2.14 1xn1A1 ILE 15 HG12 0.43 0.08 -0.16 -0.04 1.49 1.80 1xn1A1 ILE 15 HG13 0.56 -0.03 -0.38 -0.04 1.21 1.32 1xn1A1 ILE 15 HG23 0.44 -0.01 -0.42 -0.04 0.93 0.89 1xn1A1 ILE 15 HD13 0.42 -0.01 -0.20 -0.04 0.88 1.05 1xn1A1 ALA 16 H 0.07 0.45 0.25 -0.55 8.40 8.63 1xn1A1 ALA 16 HA 0.06 0.19 0.82 -0.75 4.34 4.65 1xn1A1 ALA 16 HB3 -0.94 -0.01 0.02 -0.04 1.41 0.44 1xn1A1 PHE 17 H 0.29 0.81 0.23 -0.55 8.34 9.12 1xn1A1 PHE 17 HA -0.10 0.16 0.88 -0.75 4.62 4.81 1xn1A1 PHE 17 HB2 -0.06 0.01 -0.14 -0.04 3.15 2.91 1xn1A1 PHE 17 HB3 -0.02 -0.07 0.05 -0.04 3.06 2.97 1xn1A1 PHE 17 HD2 -0.49 -0.04 -0.17 -0.04 7.28 6.55 1xn1A1 PHE 17 HE2 -0.46 -0.02 -0.15 -0.04 7.38 6.71 1xn1A1 PHE 17 HZ -0.11 -0.05 -0.22 -0.04 7.32 6.89 1xn1A1 ILE 18 H -0.26 0.66 0.26 -0.55 8.25 8.36 1xn1A1 ILE 18 HA 0.11 0.31 0.92 -0.75 4.18 4.76 1xn1A1 ILE 18 HB -0.10 -0.11 0.11 -0.04 1.89 1.75 1xn1A1 ILE 18 HG12 0.02 0.06 -0.22 -0.04 1.49 1.31 1xn1A1 ILE 18 HG13 -0.08 0.01 -0.24 -0.04 1.21 0.86 1xn1A1 ILE 18 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.72 1xn1A1 ILE 18 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.59 1xn1A1 GLN 19 H 0.04 0.60 0.31 -0.55 8.47 8.87 1xn1A1 GLN 19 HA -0.10 0.30 1.26 -0.75 4.36 5.07 1xn1A1 GLN 19 HB2 0.06 0.07 -0.02 -0.04 2.15 2.21 1xn1A1 GLN 19 HB3 0.01 -0.04 -0.09 -0.04 2.02 1.86 1xn1A1 GLN 19 HG2 0.18 0.03 -0.04 -0.04 2.40 2.53 1xn1A1 GLN 19 HG3 0.07 -0.06 -0.03 -0.04 2.39 2.32 1xn1A1 GLN 19 HE21 0.13 -0.06 -0.19 -0.04 6.97 6.81 1xn1A1 GLN 19 HE22 0.15 0.06 -0.19 -0.04 7.69 7.67 1xn1A1 ALA 20 H 0.02 0.46 0.30 -0.55 8.40 8.64 1xn1A1 ALA 20 HA -0.02 0.31 0.44 -0.75 4.34 4.32 1xn1A1 ALA 20 HB3 0.11 -0.05 -0.10 -0.04 1.41 1.33 1xn1A1 ARG 21 H -0.17 0.57 0.46 -0.55 8.46 8.76 1xn1A1 ARG 21 HA -0.09 0.08 0.48 -0.75 4.34 4.06 1xn1A1 TRP 22 H -0.11 0.14 -0.06 -0.55 7.97 7.40 1xn1A1 TRP 22 HA -0.09 0.01 0.46 -0.75 4.62 4.25 1xn1A1 TRP 22 HB2 0.06 -0.05 0.09 -0.04 3.23 3.29 1xn1A1 TRP 22 HB3 -0.09 0.01 0.05 -0.04 3.23 3.16 1xn1A1 TRP 22 HD1 0.02 -0.16 0.12 -0.04 7.22 7.16 1xn1A1 TRP 22 HE1 -0.01 -0.04 -0.04 -0.04 10.20 10.08 1xn1A1 TRP 22 HE3 -0.17 -0.09 0.10 -0.04 7.59 7.39 1xn1A1 TRP 22 HZ2 -0.02 0.01 -0.00 -0.04 7.44 7.39 1xn1A1 TRP 22 HZ3 -0.06 0.02 0.03 -0.04 7.13 7.08 1xn1A1 TRP 22 HH2 -0.02 0.04 0.01 -0.04 7.19 7.17 1xn1A1 HIS 23 H 0.02 0.12 0.21 -0.55 8.41 8.21 1xn1A1 HIS 23 HA 0.23 -0.00 0.39 -0.75 4.63 4.50 1xn1A1 HIS 23 HB2 0.19 0.14 0.04 -0.04 3.26 3.59 1xn1A1 HIS 23 HB3 0.19 -0.07 0.20 -0.04 3.20 3.48 1xn1A1 HIS 23 HD2 0.33 -0.00 0.04 -0.04 6.97 7.29 1xn1A1 HIS 23 HE1 -0.18 -0.03 0.03 -0.04 7.75 7.53 1xn1A1 ALA 24 H 0.11 0.16 -0.07 -0.55 8.40 8.05 1xn1A1 ALA 24 HA 0.07 0.19 0.31 -0.75 4.34 4.15 1xn1A1 ALA 24 HB3 0.04 0.06 0.09 -0.04 1.41 1.56 1xn1A1 ASP 25 H 0.15 0.09 -0.06 -0.55 8.40 8.02 1xn1A1 ASP 25 HA 0.13 0.10 0.28 -0.75 4.63 4.39 1xn1A1 ASP 25 HB2 0.19 0.03 0.09 -0.04 2.71 2.98 1xn1A1 ASP 25 HB3 0.33 -0.07 0.02 -0.04 2.70 2.93 1xn1A1 ILE 26 H 0.04 0.10 -0.66 -0.55 8.25 7.19 1xn1A1 ILE 26 HA -0.20 0.16 0.74 -0.75 4.18 4.12 1xn1A1 ILE 26 HB -0.38 0.08 0.14 -0.04 1.89 1.69 1xn1A1 ILE 26 HG12 -0.30 0.05 -0.05 -0.04 1.49 1.15 1xn1A1 ILE 26 HG13 -0.09 -0.11 -0.09 -0.04 1.21 0.88 1xn1A1 ILE 26 HG23 -1.42 0.01 -0.29 -0.04 0.93 -0.81 1xn1A1 ILE 26 HD13 -0.21 -0.01 -0.01 -0.04 0.88 0.61 1xn1A1 VAL 27 H -0.20 0.55 0.19 -0.55 8.24 8.23 1xn1A1 VAL 27 HA -0.01 -0.03 0.31 -0.75 4.13 3.65 1xn1A1 VAL 27 HB 0.06 0.15 0.06 -0.04 2.12 2.35 1xn1A1 VAL 27 HG13 0.17 0.01 -0.18 -0.04 0.97 0.92 1xn1A1 VAL 27 HG23 0.04 -0.01 0.02 -0.04 0.95 0.96 1xn1A1 ASP 28 H 0.02 0.78 -0.37 -0.55 8.40 8.28 1xn1A1 ASP 28 HA 0.08 -0.01 0.35 -0.75 4.63 4.29 1xn1A1 ASP 28 HB2 0.04 0.10 -0.05 -0.04 2.71 2.76 1xn1A1 ASP 28 HB3 0.03 -0.04 -0.10 -0.04 2.70 2.55 1xn1A1 GLU 29 H -0.05 0.41 -0.25 -0.55 8.60 8.16 1xn1A1 GLU 29 HA -0.06 -0.03 0.36 -0.75 4.29 3.81 1xn1A1 GLU 29 HB2 -0.11 0.18 0.20 -0.04 2.09 2.32 1xn1A1 GLU 29 HB3 -0.14 -0.09 -0.04 -0.04 1.99 1.68 1xn1A1 GLU 29 HG2 -0.44 0.20 0.29 -0.04 2.34 2.35 1xn1A1 GLU 29 HG3 -1.06 0.30 0.25 -0.04 2.34 1.79 1xn1A1 ALA 30 H 0.21 0.25 -0.30 -0.55 8.40 8.02 1xn1A1 ALA 30 HA 0.06 0.15 0.39 -0.75 4.34 4.19 1xn1A1 ALA 30 HB3 0.25 0.01 0.06 -0.04 1.41 1.68 1xn1A1 ARG 31 H 0.18 0.46 -0.15 -0.55 8.46 8.40 1xn1A1 ARG 31 HA -0.44 -0.01 0.32 -0.75 4.34 3.45 1xn1A1 ARG 31 HB2 0.29 -0.00 0.06 -0.04 1.90 2.21 1xn1A1 ARG 31 HB3 0.03 0.13 0.19 -0.04 1.80 2.12 1xn1A1 ARG 31 HG2 -0.18 0.00 -0.28 -0.04 1.67 1.17 1xn1A1 ARG 31 HG3 -0.75 -0.03 -0.06 -0.04 1.67 0.79 1xn1A1 ARG 31 HD2 -0.04 -0.01 -0.06 -0.04 3.22 3.06 1xn1A1 ARG 31 HD3 0.17 -0.00 -0.07 -0.04 3.22 3.28 1xn1A1 LYS 32 H -0.01 0.68 -0.01 -0.55 8.42 8.53 1xn1A1 LYS 32 HA -0.05 -0.03 0.35 -0.75 4.32 3.84 1xn1A1 LYS 32 HB2 -0.02 0.10 0.12 -0.04 1.87 2.04 1xn1A1 LYS 32 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.70 1xn1A1 LYS 32 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.37 1xn1A1 LYS 32 HG3 -0.00 0.17 -0.04 -0.04 1.46 1.54 1xn1A1 LYS 32 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1xn1A1 LYS 32 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1xn1A1 LYS 32 HE2 0.01 -0.03 -0.14 -0.04 2.99 2.80 1xn1A1 LYS 32 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1xn1A1 SER 33 H -0.01 0.64 -0.16 -0.55 8.46 8.38 1xn1A1 SER 33 HA -0.03 -0.05 0.39 -0.75 4.49 4.03 1xn1A1 SER 33 HB2 0.00 0.04 0.26 -0.04 3.95 4.21 1xn1A1 SER 33 HB3 -0.04 -0.07 0.10 -0.04 3.93 3.87 1xn1A1 PHE 34 H 0.10 0.80 -0.04 -0.55 8.34 8.65 1xn1A1 PHE 34 HA -0.07 0.06 0.28 -0.75 4.62 4.14 1xn1A1 PHE 34 HB2 -0.07 0.03 0.11 -0.04 3.15 3.18 1xn1A1 PHE 34 HB3 -0.39 0.06 0.20 -0.04 3.06 2.90 1xn1A1 PHE 34 HD2 -0.10 0.06 -0.12 -0.04 7.28 7.07 1xn1A1 PHE 34 HE2 0.10 0.05 -0.41 -0.04 7.38 7.08 1xn1A1 PHE 34 HZ 0.17 0.03 -0.22 -0.04 7.32 7.25 1xn1A1 VAL 35 H 0.00 0.68 -0.02 -0.55 8.24 8.36 1xn1A1 VAL 35 HA -0.07 -0.03 0.28 -0.75 4.13 3.57 1xn1A1 VAL 35 HB -0.06 0.08 0.14 -0.04 2.12 2.23 1xn1A1 VAL 35 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.74 1xn1A1 VAL 35 HG23 -0.10 0.01 -0.00 -0.04 0.95 0.82 1xn1A1 ALA 36 H -0.05 0.75 -0.03 -0.55 8.40 8.51 1xn1A1 ALA 36 HA -0.05 -0.04 0.41 -0.75 4.34 3.91 1xn1A1 ALA 36 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.43 1xn1A1 GLU 37 H -0.09 0.76 0.00 -0.55 8.60 8.73 1xn1A1 GLU 37 HA -0.04 -0.06 0.41 -0.75 4.29 3.84 1xn1A1 GLU 37 HB2 -0.16 0.31 0.25 -0.04 2.09 2.45 1xn1A1 GLU 37 HB3 -0.11 -0.04 0.01 -0.04 1.99 1.81 1xn1A1 GLU 37 HG2 -0.09 0.00 0.09 -0.04 2.34 2.29 1xn1A1 GLU 37 HG3 -0.23 -0.07 0.10 -0.04 2.34 2.09 1xn1A1 LEU 38 H -0.23 0.57 -0.02 -0.55 8.37 8.15 1xn1A1 LEU 38 HA -0.12 -0.02 0.29 -0.75 4.35 3.75 1xn1A1 LEU 38 HB2 -0.22 0.10 0.06 -0.04 1.64 1.54 1xn1A1 LEU 38 HB3 -0.18 -0.01 -0.07 -0.04 1.64 1.34 1xn1A1 LEU 38 HG -0.69 0.08 0.01 -0.04 1.64 1.00 1xn1A1 LEU 38 HD13 -0.29 -0.01 -0.15 -0.04 0.93 0.44 1xn1A1 LEU 38 HD23 -0.17 0.01 -0.04 -0.04 0.89 0.64 1xn1A1 ALA 39 H -0.10 0.79 -0.15 -0.55 8.40 8.40 1xn1A1 ALA 39 HA -0.07 -0.15 0.41 -0.75 4.34 3.79 1xn1A1 ALA 39 HB3 -0.05 0.04 0.17 -0.04 1.41 1.54 1xn1A1 ALA 40 H -0.05 0.72 0.01 -0.55 8.40 8.54 1xn1A1 ALA 40 HA -0.03 -0.05 0.43 -0.75 4.34 3.93 1xn1A1 ALA 40 HB3 -0.02 0.01 0.20 -0.04 1.41 1.55 1xn1A1 LYS 41 H -0.03 0.54 0.13 -0.55 8.42 8.50 1xn1A1 LYS 41 HA -0.03 -0.03 0.32 -0.75 4.32 3.83 1xn1A1 LYS 41 HB2 -0.03 0.02 0.00 -0.04 1.87 1.81 1xn1A1 LYS 41 HB3 -0.03 -0.03 0.10 -0.04 1.79 1.80 1xn1A1 LYS 41 HG2 0.01 0.09 0.07 -0.04 1.46 1.59 1xn1A1 LYS 41 HG3 0.03 -0.08 -0.04 -0.04 1.46 1.33 1xn1A1 LYS 41 HD2 -0.07 -0.00 0.03 -0.04 1.69 1.61 1xn1A1 LYS 41 HD3 -0.03 0.02 0.00 -0.04 1.68 1.63 1xn1A1 LYS 41 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 1xn1A1 LYS 41 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.87 1xn1A1 THR 42 H -0.06 0.38 -0.52 -0.55 8.28 7.53 1xn1A1 THR 42 HA -0.05 0.21 1.01 -0.75 4.39 4.80 1xn1A1 THR 42 HB -0.13 -0.04 0.14 -0.04 4.32 4.25 1xn1A1 THR 42 HG23 -0.11 0.01 -0.19 -0.04 1.22 0.89 1xn1A1 GLY 43 H -0.05 0.89 0.35 -0.55 8.43 9.07 1xn1A1 GLY 43 HA2 -0.04 0.03 0.48 -0.51 4.01 3.96 1xn1A1 GLY 43 HA3 -0.04 -0.01 0.45 -0.51 4.01 3.90 1xn1A1 GLY 44 H -0.06 0.13 0.04 -0.55 8.43 7.99 1xn1A1 GLY 44 HA2 -0.05 -0.03 0.25 -0.51 4.01 3.67 1xn1A1 GLY 44 HA3 -0.04 0.08 0.45 -0.51 4.01 3.99 1xn1A1 SER 45 H -0.08 0.27 -0.81 -0.55 8.46 7.30 1xn1A1 SER 45 HA -0.07 0.03 0.44 -0.75 4.49 4.14 1xn1A1 SER 45 HB2 -0.06 0.03 0.03 -0.04 3.95 3.91 1xn1A1 SER 45 HB3 -0.11 -0.03 0.12 -0.04 3.93 3.88 1xn1A1 VAL 46 H -0.19 0.06 -0.08 -0.55 8.24 7.47 1xn1A1 VAL 46 HA -0.45 0.29 0.83 -0.75 4.13 4.05 1xn1A1 VAL 46 HB -0.28 -0.06 0.04 -0.04 2.12 1.78 1xn1A1 VAL 46 HG13 -0.23 -0.02 -0.32 -0.04 0.97 0.35 1xn1A1 VAL 46 HG23 -1.17 0.03 -0.03 -0.04 0.95 -0.27 1xn1A1 GLU 47 H -0.09 0.50 0.31 -0.55 8.60 8.78 1xn1A1 GLU 47 HA -0.02 0.10 0.73 -0.75 4.29 4.34 1xn1A1 GLU 47 HB2 0.05 -0.05 0.11 -0.04 2.09 2.17 1xn1A1 GLU 47 HB3 0.04 -0.04 -0.07 -0.04 1.99 1.88 1xn1A1 GLU 47 HG2 -0.01 -0.01 -0.10 -0.04 2.34 2.18 1xn1A1 GLU 47 HG3 -0.03 0.17 -0.21 -0.04 2.34 2.23 1xn1A1 VAL 48 H 0.02 0.19 0.10 -0.55 8.24 8.01 1xn1A1 VAL 48 HA 0.18 0.30 1.04 -0.75 4.13 4.90 1xn1A1 VAL 48 HB 0.04 -0.05 0.12 -0.04 2.12 2.19 1xn1A1 VAL 48 HG13 0.19 -0.01 -0.22 -0.04 0.97 0.88 1xn1A1 VAL 48 HG23 0.12 0.02 -0.19 -0.04 0.95 0.86 1xn1A1 GLU 49 H 0.19 0.64 0.26 -0.55 8.60 9.13 1xn1A1 GLU 49 HA -0.05 0.07 0.74 -0.75 4.29 4.29 1xn1A1 GLU 49 HB2 0.33 -0.03 0.11 -0.04 2.09 2.47 1xn1A1 GLU 49 HB3 -0.12 0.05 -0.04 -0.04 1.99 1.85 1xn1A1 GLU 49 HG2 0.10 0.00 -0.07 -0.04 2.34 2.34 1xn1A1 GLU 49 HG3 0.24 0.01 -0.15 -0.04 2.34 2.39 1xn1A1 ILE 50 H -0.18 0.14 0.20 -0.55 8.25 7.86 1xn1A1 ILE 50 HA 0.08 0.19 0.70 -0.75 4.18 4.39 1xn1A1 ILE 50 HB -0.10 -0.01 0.14 -0.04 1.89 1.88 1xn1A1 ILE 50 HG12 -0.04 -0.03 -0.02 -0.04 1.49 1.36 1xn1A1 ILE 50 HG13 0.09 0.00 -0.01 -0.04 1.21 1.25 1xn1A1 ILE 50 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1xn1A1 ILE 50 HD13 -0.08 0.03 -0.23 -0.04 0.88 0.56 1xn1A1 PHE 51 H 0.17 0.55 0.32 -0.55 8.34 8.84 1xn1A1 PHE 51 HA 0.06 0.08 0.79 -0.75 4.62 4.80 1xn1A1 PHE 51 HB2 0.05 -0.02 -0.02 -0.04 3.15 3.12 1xn1A1 PHE 51 HB3 0.17 0.02 -0.05 -0.04 3.06 3.16 1xn1A1 PHE 51 HD2 -0.02 -0.01 -0.13 -0.04 7.28 7.08 1xn1A1 PHE 51 HE2 -0.11 -0.03 -0.07 -0.04 7.38 7.13 1xn1A1 PHE 51 HZ 0.10 -0.01 -0.08 -0.04 7.32 7.29 1xn1A1 ASP 52 H 0.10 0.13 0.11 -0.55 8.40 8.19 1xn1A1 ASP 52 HA 0.04 0.24 0.77 -0.75 4.63 4.92 1xn1A1 ASP 52 HB2 0.01 -0.02 0.06 -0.04 2.71 2.73 1xn1A1 ASP 52 HB3 -0.03 -0.02 0.00 -0.04 2.70 2.62 1xn1A1 VAL 53 H -0.05 0.53 0.31 -0.55 8.24 8.48 1xn1A1 VAL 53 HA -0.17 0.14 0.65 -0.75 4.13 3.99 1xn1A1 VAL 53 HB -0.11 0.05 -0.46 -0.04 2.12 1.56 1xn1A1 VAL 53 HG13 -0.06 -0.06 -0.46 -0.04 0.97 0.35 1xn1A1 VAL 53 HG23 -0.46 0.04 -0.09 -0.04 0.95 0.39 1xn1A1 PRO 54 HA -0.24 0.05 0.52 -0.51 4.44 4.26 1xn1A1 PRO 54 HB2 -0.02 -0.15 0.20 -0.04 2.28 2.28 1xn1A1 PRO 54 HB3 -0.11 0.05 0.11 -0.04 2.02 2.03 1xn1A1 PRO 54 HG2 -0.05 0.08 0.10 -0.04 2.03 2.11 1xn1A1 PRO 54 HG3 -0.09 0.08 0.08 -0.04 2.03 2.05 1xn1A1 PRO 54 HD2 -0.09 0.09 0.18 -0.04 3.68 3.82 1xn1A1 PRO 54 HD3 -0.12 0.22 0.19 -0.04 3.65 3.90 1xn1A1 GLY 55 H 0.04 0.13 0.06 -0.55 8.43 8.12 1xn1A1 GLY 55 HA2 0.28 0.21 0.95 -0.51 4.01 4.95 1xn1A1 GLY 55 HA3 0.27 0.01 0.34 -0.51 4.01 4.13 1xn1A1 ALA 56 H 0.21 0.18 0.13 -0.55 8.40 8.37 1xn1A1 ALA 56 HA 0.07 0.18 0.36 -0.75 4.34 4.20 1xn1A1 ALA 56 HB3 0.11 0.02 -0.01 -0.04 1.41 1.49 1xn1A1 TYR 57 H 0.24 0.02 -0.19 -0.55 8.29 7.80 1xn1A1 TYR 57 HA 0.02 0.13 0.32 -0.75 4.56 4.28 1xn1A1 TYR 57 HB2 0.04 -0.07 0.06 -0.04 3.06 3.06 1xn1A1 TYR 57 HB3 0.03 0.02 -0.07 -0.04 2.98 2.91 1xn1A1 TYR 57 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.03 1xn1A1 TYR 57 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 1xn1A1 GLU 58 H 0.10 0.10 -0.61 -0.55 8.60 7.64 1xn1A1 GLU 58 HA -0.02 0.12 0.44 -0.75 4.29 4.09 1xn1A1 GLU 58 HB2 -0.02 0.11 0.01 -0.04 2.09 2.15 1xn1A1 GLU 58 HB3 -0.11 0.07 0.06 -0.04 1.99 1.98 1xn1A1 GLU 58 HG2 -0.01 0.00 0.07 -0.04 2.34 2.36 1xn1A1 GLU 58 HG3 0.02 0.10 0.00 -0.04 2.34 2.42 1xn1A1 ILE 59 H -0.01 0.43 -0.52 -0.55 8.25 7.59 1xn1A1 ILE 59 HA -0.01 0.08 0.36 -0.75 4.18 3.86 1xn1A1 ILE 59 HB -0.03 0.15 0.12 -0.04 1.89 2.09 1xn1A1 ILE 59 HG12 -0.04 0.03 -0.22 -0.04 1.49 1.22 1xn1A1 ILE 59 HG13 -0.01 -0.03 -0.07 -0.04 1.21 1.07 1xn1A1 ILE 59 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 1xn1A1 ILE 59 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.65 1xn1A1 PRO 60 HA -0.05 0.05 0.26 -0.51 4.44 4.19 1xn1A1 PRO 60 HB2 -0.14 -0.07 0.09 -0.04 2.28 2.12 1xn1A1 PRO 60 HB3 -0.09 0.06 -0.04 -0.04 2.02 1.91 1xn1A1 PRO 60 HG2 -0.15 0.07 0.09 -0.04 2.03 2.00 1xn1A1 PRO 60 HG3 -0.07 0.06 0.15 -0.04 2.03 2.12 1xn1A1 PRO 60 HD2 -0.12 0.29 -0.16 -0.04 3.68 3.66 1xn1A1 PRO 60 HD3 -0.05 0.17 0.16 -0.04 3.65 3.89 1xn1A1 LEU 61 H -0.08 0.18 -0.17 -0.55 8.37 7.75 1xn1A1 LEU 61 HA -0.03 0.06 0.31 -0.75 4.35 3.93 1xn1A1 LEU 61 HB2 -0.04 0.00 0.06 -0.04 1.64 1.61 1xn1A1 LEU 61 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 1xn1A1 LEU 61 HG 0.04 0.03 -0.33 -0.04 1.64 1.33 1xn1A1 LEU 61 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1xn1A1 LEU 61 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 1xn1A1 HIS 62 H 0.07 0.27 -0.36 -0.55 8.41 7.85 1xn1A1 HIS 62 HA -0.08 -0.01 0.37 -0.75 4.63 4.15 1xn1A1 HIS 62 HB2 -0.06 0.32 0.23 -0.04 3.26 3.71 1xn1A1 HIS 62 HB3 -0.10 -0.03 0.05 -0.04 3.20 3.08 1xn1A1 HIS 62 HD2 -0.05 -0.02 -0.16 -0.04 6.97 6.70 1xn1A1 HIS 62 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1xn1A1 ALA 63 H -0.00 0.73 -0.02 -0.55 8.40 8.56 1xn1A1 ALA 63 HA -0.14 -0.05 0.31 -0.75 4.34 3.70 1xn1A1 ALA 63 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 1xn1A1 LYS 64 H -0.05 0.73 -0.15 -0.55 8.42 8.40 1xn1A1 LYS 64 HA -0.04 0.00 0.29 -0.75 4.32 3.82 1xn1A1 LYS 64 HB2 -0.04 -0.03 0.01 -0.04 1.87 1.77 1xn1A1 LYS 64 HB3 -0.04 0.10 0.10 -0.04 1.79 1.91 1xn1A1 LYS 64 HG2 -0.03 0.02 0.01 -0.04 1.46 1.42 1xn1A1 LYS 64 HG3 -0.03 -0.06 -0.05 -0.04 1.46 1.28 1xn1A1 LYS 64 HD2 -0.03 -0.04 -0.12 -0.04 1.69 1.46 1xn1A1 LYS 64 HD3 -0.03 0.02 -0.25 -0.04 1.68 1.39 1xn1A1 LYS 64 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.88 1xn1A1 LYS 64 HE3 -0.02 0.07 -0.04 -0.04 2.99 2.96 1xn1A1 THR 65 H -0.08 0.61 -0.16 -0.55 8.28 8.10 1xn1A1 THR 65 HA -0.05 0.02 0.40 -0.75 4.39 4.00 1xn1A1 THR 65 HB -0.18 0.11 0.19 -0.04 4.32 4.40 1xn1A1 THR 65 HG23 -0.10 -0.03 -0.15 -0.04 1.22 0.90 1xn1A1 LEU 66 H -0.21 0.60 0.03 -0.55 8.37 8.24 1xn1A1 LEU 66 HA -0.06 0.01 0.46 -0.75 4.35 4.00 1xn1A1 LEU 66 HB2 -0.31 0.05 0.11 -0.04 1.64 1.44 1xn1A1 LEU 66 HB3 -0.36 -0.06 -0.04 -0.04 1.64 1.14 1xn1A1 LEU 66 HG -0.64 0.02 -0.02 -0.04 1.64 0.96 1xn1A1 LEU 66 HD13 -1.09 -0.02 -0.15 -0.04 0.93 -0.38 1xn1A1 LEU 66 HD23 -0.64 -0.01 -0.04 -0.04 0.89 0.16 1xn1A1 ALA 67 H -0.06 0.86 -0.02 -0.55 8.40 8.63 1xn1A1 ALA 67 HA 0.09 -0.04 0.27 -0.75 4.34 3.91 1xn1A1 ALA 67 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.37 1xn1A1 ARG 68 H -0.01 0.38 -0.43 -0.55 8.46 7.84 1xn1A1 ARG 68 HA -0.01 0.07 0.35 -0.75 4.34 4.00 1xn1A1 ARG 68 HB2 -0.02 0.11 0.10 -0.04 1.90 2.05 1xn1A1 ARG 68 HB3 -0.01 -0.08 0.09 -0.04 1.80 1.75 1xn1A1 ARG 68 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.63 1xn1A1 ARG 68 HG3 -0.02 0.32 0.13 -0.04 1.67 2.06 1xn1A1 ARG 68 HD2 -0.02 -0.08 -0.04 -0.04 3.22 3.04 1xn1A1 ARG 68 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.11 1xn1A1 THR 69 H 0.02 0.58 -0.27 -0.55 8.28 8.06 1xn1A1 THR 69 HA -0.02 0.05 0.47 -0.75 4.39 4.14 1xn1A1 THR 69 HB -0.04 -0.06 0.14 -0.04 4.32 4.33 1xn1A1 THR 69 HG23 0.01 0.04 0.12 -0.04 1.22 1.35 1xn1A1 GLY 70 H -0.00 0.51 -0.28 -0.55 8.43 8.11 1xn1A1 GLY 70 HA2 -0.02 0.13 0.30 -0.51 4.01 3.91 1xn1A1 GLY 70 HA3 -0.04 0.07 0.42 -0.51 4.01 3.96 1xn1A1 ARG 71 H -0.20 0.01 -0.54 -0.55 8.46 7.17 1xn1A1 ARG 71 HA -0.23 0.12 0.44 -0.75 4.34 3.91 1xn1A1 ARG 71 HB2 -0.56 -0.01 0.01 -0.04 1.90 1.30 1xn1A1 ARG 71 HB3 -1.45 -0.05 -0.14 -0.04 1.80 0.12 1xn1A1 ARG 71 HG2 -0.21 0.01 0.03 -0.04 1.67 1.46 1xn1A1 ARG 71 HG3 -0.17 0.05 -0.02 -0.04 1.67 1.49 1xn1A1 ARG 71 HD2 -0.18 -0.03 -0.05 -0.04 3.22 2.92 1xn1A1 ARG 71 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.09 1xn1A1 TYR 72 H -0.16 0.10 -0.20 -0.55 8.29 7.49 1xn1A1 TYR 72 HA 0.10 0.22 1.00 -0.75 4.56 5.12 1xn1A1 TYR 72 HB2 0.03 0.01 -0.10 -0.04 3.06 2.96 1xn1A1 TYR 72 HB3 0.11 0.02 -0.03 -0.04 2.98 3.04 1xn1A1 TYR 72 HD2 0.06 0.06 -0.37 -0.04 7.15 6.86 1xn1A1 TYR 72 HE2 0.06 0.02 -0.10 -0.04 6.85 6.79 1xn1A1 ALA 73 H 0.22 0.52 0.36 -0.55 8.40 8.96 1xn1A1 ALA 73 HA -0.02 0.14 0.50 -0.75 4.34 4.22 1xn1A1 ALA 73 HB3 -0.22 -0.01 0.09 -0.04 1.41 1.23 1xn1A1 ALA 74 H 0.19 0.17 -0.11 -0.55 8.40 8.10 1xn1A1 ALA 74 HA 0.05 0.23 0.47 -0.75 4.34 4.34 1xn1A1 ALA 74 HB3 0.07 0.02 -0.10 -0.04 1.41 1.36 1xn1A1 ILE 75 H 0.04 0.87 0.34 -0.55 8.25 8.96 1xn1A1 ILE 75 HA 0.01 0.21 1.02 -0.75 4.18 4.67 1xn1A1 ILE 75 HB -0.03 0.03 0.10 -0.04 1.89 1.96 1xn1A1 ILE 75 HG12 -0.12 -0.05 -0.04 -0.04 1.49 1.24 1xn1A1 ILE 75 HG13 0.03 0.03 -0.27 -0.04 1.21 0.96 1xn1A1 ILE 75 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1xn1A1 ILE 75 HD13 -0.06 -0.03 -0.03 -0.04 0.88 0.72 1xn1A1 VAL 76 H -0.08 0.73 0.37 -0.55 8.24 8.71 1xn1A1 VAL 76 HA -0.11 0.29 0.99 -0.75 4.13 4.54 1xn1A1 VAL 76 HB -0.21 -0.05 0.01 -0.04 2.12 1.82 1xn1A1 VAL 76 HG13 -0.42 -0.02 -0.37 -0.04 0.97 0.13 1xn1A1 VAL 76 HG23 0.03 -0.00 -0.33 -0.04 0.95 0.60 1xn1A1 GLY 77 H -0.16 0.57 0.19 -0.55 8.43 8.48 1xn1A1 GLY 77 HA2 -0.25 0.31 0.87 -0.51 4.01 4.43 1xn1A1 GLY 77 HA3 -0.14 -0.06 0.31 -0.51 4.01 3.61 1xn1A1 ALA 78 H -0.33 0.92 0.39 -0.55 8.40 8.83 1xn1A1 ALA 78 HA -0.09 0.29 0.87 -0.75 4.34 4.65 1xn1A1 ALA 78 HB3 -0.28 -0.01 -0.04 -0.04 1.41 1.04 1xn1A1 ALA 79 H 0.14 0.67 0.45 -0.55 8.40 9.11 1xn1A1 ALA 79 HA 0.16 0.12 0.55 -0.75 4.34 4.41 1xn1A1 ALA 79 HB3 0.10 0.00 -0.08 -0.04 1.41 1.39 1xn1A1 PHE 80 H 0.26 0.25 0.04 -0.55 8.34 8.32 1xn1A1 PHE 80 HA 0.09 0.29 0.80 -0.75 4.62 5.05 1xn1A1 PHE 80 HB2 -0.46 -0.01 0.05 -0.04 3.15 2.69 1xn1A1 PHE 80 HB3 -0.25 -0.04 0.19 -0.04 3.06 2.93 1xn1A1 PHE 80 HD2 -0.41 0.06 -0.02 -0.04 7.28 6.87 1xn1A1 PHE 80 HE2 -1.46 -0.02 -0.09 -0.04 7.38 5.76 1xn1A1 PHE 80 HZ -2.31 0.00 -0.06 -0.04 7.32 4.91 1xn1A1 VAL 81 H 0.06 0.58 -0.05 -0.55 8.24 8.28 1xn1A1 VAL 81 HA -0.07 0.01 0.73 -0.75 4.13 4.04 1xn1A1 VAL 81 HB 0.02 0.09 0.02 -0.04 2.12 2.21 1xn1A1 VAL 81 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.84 1xn1A1 VAL 81 HG23 0.07 -0.01 -0.15 -0.04 0.95 0.82 1xn1A1 ILE 82 H -0.33 0.14 0.15 -0.55 8.25 7.66 1xn1A1 ILE 82 HA -0.44 0.30 0.90 -0.75 4.18 4.19 1xn1A1 ILE 82 HB -0.47 0.00 0.01 -0.04 1.89 1.39 1xn1A1 ILE 82 HG12 -0.42 -0.02 -0.05 -0.04 1.49 0.95 1xn1A1 ILE 82 HG13 -0.28 -0.09 -0.72 -0.04 1.21 0.08 1xn1A1 ILE 82 HG23 -1.81 0.04 -0.25 -0.04 0.93 -1.14 1xn1A1 ILE 82 HD13 -0.06 0.05 -0.10 -0.04 0.88 0.73 1xn1A1 ASP 83 H -0.49 0.26 0.06 -0.55 8.40 7.69 1xn1A1 ASP 83 HA -0.78 0.02 0.76 -0.75 4.63 3.87 1xn1A1 ASP 83 HB2 -0.86 0.06 0.12 -0.04 2.71 2.00 1xn1A1 ASP 83 HB3 -0.33 0.06 0.21 -0.04 2.70 2.59 1xn1A1 GLY 84 H -0.15 0.26 0.17 -0.55 8.43 8.16 1xn1A1 GLY 84 HA2 -0.11 0.10 0.34 -0.51 4.01 3.83 1xn1A1 GLY 84 HA3 -0.09 -0.00 0.38 -0.51 4.01 3.79 1xn1A1 GLY 85 H -0.14 0.03 -0.62 -0.55 8.43 7.15 1xn1A1 GLY 85 HA2 -0.13 0.02 0.24 -0.51 4.01 3.63 1xn1A1 GLY 85 HA3 -0.15 0.16 0.55 -0.51 4.01 4.06 1xn1A1 ILE 86 H -0.13 -0.08 -0.69 -0.55 8.25 6.80 1xn1A1 ILE 86 HA -0.24 0.25 0.85 -0.75 4.18 4.27 1xn1A1 ILE 86 HB -0.27 -0.10 0.08 -0.04 1.89 1.55 1xn1A1 ILE 86 HG12 -0.19 0.06 -0.05 -0.04 1.49 1.27 1xn1A1 ILE 86 HG13 -0.15 0.05 -0.15 -0.04 1.21 0.92 1xn1A1 ILE 86 HG23 -1.01 0.01 -0.12 -0.04 0.93 -0.23 1xn1A1 ILE 86 HD13 -0.10 -0.00 -0.00 -0.04 0.88 0.73 1xn1A1 TYR 87 H -0.03 0.03 0.08 -0.55 8.29 7.82 1xn1A1 TYR 87 HA 0.01 0.28 0.97 -0.75 4.56 5.06 1xn1A1 TYR 87 HB2 -0.02 -0.04 -0.01 -0.04 3.06 2.95 1xn1A1 TYR 87 HB3 0.01 0.06 0.07 -0.04 2.98 3.08 1xn1A1 TYR 87 HD2 -0.04 -0.02 0.01 -0.04 7.15 7.06 1xn1A1 TYR 87 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.78 1xn1A1 ARG 88 H 0.20 0.20 0.12 -0.55 8.46 8.43 1xn1A1 ARG 88 HA 0.16 0.01 0.45 -0.75 4.34 4.22 1xn1A1 ARG 88 HB2 0.31 0.03 0.11 -0.04 1.90 2.32 1xn1A1 ARG 88 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.68 1xn1A1 ARG 88 HG2 0.06 0.03 0.01 -0.04 1.67 1.73 1xn1A1 ARG 88 HG3 0.13 0.04 0.08 -0.04 1.67 1.87 1xn1A1 ARG 88 HD2 0.07 0.07 0.01 -0.04 3.22 3.33 1xn1A1 ARG 88 HD3 0.29 0.03 0.03 -0.04 3.22 3.52 1xn1A1 HIS 89 H 0.66 0.10 0.23 -0.55 8.41 8.85 1xn1A1 HIS 89 HA 0.01 0.18 0.71 -0.75 4.63 4.78 1xn1A1 HIS 89 HB2 -0.06 -0.02 -0.03 -0.04 3.26 3.11 1xn1A1 HIS 89 HB3 -0.06 0.11 0.23 -0.04 3.20 3.42 1xn1A1 HIS 89 HD2 -0.12 0.13 -0.32 -0.04 6.97 6.61 1xn1A1 HIS 89 HE1 -0.09 0.10 0.06 -0.04 7.75 7.77 1xn1A1 ASP 90 H -1.32 0.14 0.08 -0.55 8.40 6.75 1xn1A1 ASP 90 HA -0.39 0.03 0.31 -0.75 4.63 3.83 1xn1A1 ASP 90 HB2 -0.35 0.09 -0.04 -0.04 2.71 2.37 1xn1A1 ASP 90 HB3 -0.56 0.09 0.10 -0.04 2.70 2.29 1xn1A1 PHE 91 H -0.26 0.10 -0.36 -0.55 8.34 7.27 1xn1A1 PHE 91 HA -0.03 0.06 0.34 -0.75 4.62 4.23 1xn1A1 PHE 91 HB2 -0.03 0.04 0.02 -0.04 3.15 3.14 1xn1A1 PHE 91 HB3 -0.02 0.05 -0.01 -0.04 3.06 3.04 1xn1A1 PHE 91 HD2 -0.01 0.03 -0.01 -0.04 7.28 7.25 1xn1A1 PHE 91 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.35 1xn1A1 PHE 91 HZ -0.00 0.04 -0.00 -0.04 7.32 7.31 1xn1A1 VAL 92 H 0.11 0.67 -0.13 -0.55 8.24 8.33 1xn1A1 VAL 92 HA 0.20 0.08 0.50 -0.75 4.13 4.15 1xn1A1 VAL 92 HB 0.07 0.03 0.13 -0.04 2.12 2.31 1xn1A1 VAL 92 HG13 0.21 -0.02 -0.14 -0.04 0.97 0.97 1xn1A1 VAL 92 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 1xn1A1 ALA 93 H -0.00 0.15 -0.19 -0.55 8.40 7.81 1xn1A1 ALA 93 HA 0.02 -0.01 0.30 -0.75 4.34 3.90 1xn1A1 ALA 93 HB3 -0.07 0.01 0.02 -0.04 1.41 1.34 1xn1A1 THR 94 H -0.03 0.86 -0.21 -0.55 8.28 8.36 1xn1A1 THR 94 HA -0.01 0.00 0.34 -0.75 4.39 3.96 1xn1A1 THR 94 HB 0.04 0.13 0.10 -0.04 4.32 4.55 1xn1A1 THR 94 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 1xn1A1 ALA 95 H 0.08 0.47 -0.03 -0.55 8.40 8.37 1xn1A1 ALA 95 HA 0.03 0.00 0.39 -0.75 4.34 4.01 1xn1A1 ALA 95 HB3 0.13 0.00 0.16 -0.04 1.41 1.67 1xn1A1 VAL 96 H 0.05 0.69 -0.28 -0.55 8.24 8.15 1xn1A1 VAL 96 HA -0.04 0.04 0.56 -0.75 4.13 3.94 1xn1A1 VAL 96 HB 0.03 0.06 0.10 -0.04 2.12 2.27 1xn1A1 VAL 96 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 1xn1A1 VAL 96 HG23 0.09 0.00 -0.28 -0.04 0.95 0.72 1xn1A1 ILE 97 H 0.00 0.87 0.20 -0.55 8.25 8.77 1xn1A1 ILE 97 HA -0.01 -0.01 0.42 -0.75 4.18 3.81 1xn1A1 ILE 97 HB -0.01 0.09 0.15 -0.04 1.89 2.08 1xn1A1 ILE 97 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 1xn1A1 ILE 97 HG13 -0.01 -0.03 0.07 -0.04 1.21 1.19 1xn1A1 ILE 97 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.77 1xn1A1 ILE 97 HD13 0.00 0.04 0.05 -0.04 0.88 0.92 1xn1A1 ASN 98 H -0.01 0.72 -0.15 -0.55 8.53 8.55 1xn1A1 ASN 98 HA -0.01 0.05 0.49 -0.75 4.76 4.54 1xn1A1 ASN 98 HB2 -0.00 0.06 0.08 -0.04 2.88 2.98 1xn1A1 ASN 98 HB3 -0.01 -0.03 -0.03 -0.04 2.79 2.68 1xn1A1 ASN 98 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.89 1xn1A1 ASN 98 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.62 1xn1A1 GLY 99 H -0.03 0.43 -0.23 -0.55 8.43 8.05 1xn1A1 GLY 99 HA2 -0.04 0.00 0.41 -0.51 4.01 3.88 1xn1A1 GLY 99 HA3 -0.06 0.11 0.41 -0.51 4.01 3.96 1xn1A1 MET 100 H -0.03 0.64 -0.03 -0.55 8.47 8.50 1xn1A1 MET 100 HA -0.04 0.00 0.39 -0.75 4.52 4.13 1xn1A1 MET 100 HB2 -0.03 0.09 0.07 -0.04 2.15 2.24 1xn1A1 MET 100 HB3 -0.03 0.02 -0.02 -0.04 2.03 1.95 1xn1A1 MET 100 HG2 -0.05 -0.07 -0.03 -0.04 2.63 2.44 1xn1A1 MET 100 HG3 -0.04 0.21 0.07 -0.04 2.56 2.76 1xn1A1 MET 100 HE3 -0.03 -0.01 -0.09 -0.04 2.10 1.94 1xn1A1 MET 101 H -0.02 0.33 -0.38 -0.55 8.47 7.85 1xn1A1 MET 101 HA -0.01 0.01 0.41 -0.75 4.52 4.18 1xn1A1 MET 101 HB2 -0.01 0.01 0.16 -0.04 2.15 2.26 1xn1A1 MET 101 HB3 -0.01 0.21 0.22 -0.04 2.03 2.41 1xn1A1 MET 101 HG2 -0.01 -0.04 -0.01 -0.04 2.63 2.54 1xn1A1 MET 101 HG3 -0.01 0.01 -0.27 -0.04 2.56 2.24 1xn1A1 MET 101 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 1xn1A1 GLN 102 H -0.02 0.52 -0.16 -0.55 8.47 8.27 1xn1A1 GLN 102 HA -0.01 -0.01 0.35 -0.75 4.36 3.94 1xn1A1 GLN 102 HB2 -0.02 -0.01 0.09 -0.04 2.15 2.17 1xn1A1 GLN 102 HB3 -0.03 0.19 0.19 -0.04 2.02 2.34 1xn1A1 GLN 102 HG2 -0.02 0.02 -0.23 -0.04 2.40 2.12 1xn1A1 GLN 102 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.34 1xn1A1 GLN 102 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.83 1xn1A1 GLN 102 HE22 -0.02 0.03 -0.06 -0.04 7.69 7.61 1xn1A1 VAL 103 H -0.03 0.43 -0.28 -0.55 8.24 7.82 1xn1A1 VAL 103 HA -0.02 0.06 0.44 -0.75 4.13 3.86 1xn1A1 VAL 103 HB -0.03 0.09 0.14 -0.04 2.12 2.28 1xn1A1 VAL 103 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.65 1xn1A1 VAL 103 HG23 -0.04 0.09 -0.05 -0.04 0.95 0.92 1xn1A1 GLN 104 H -0.02 0.66 0.10 -0.55 8.47 8.67 1xn1A1 GLN 104 HA -0.01 0.09 0.42 -0.75 4.36 4.10 1xn1A1 GLN 104 HB2 -0.01 -0.04 -0.01 -0.04 2.15 2.05 1xn1A1 GLN 104 HB3 -0.01 -0.03 0.19 -0.04 2.02 2.13 1xn1A1 GLN 104 HG2 -0.01 0.12 0.30 -0.04 2.40 2.77 1xn1A1 GLN 104 HG3 -0.01 0.05 -0.01 -0.04 2.39 2.38 1xn1A1 GLN 104 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.90 1xn1A1 GLN 104 HE22 -0.01 0.04 -0.07 -0.04 7.69 7.61 1xn1A1 LEU 105 H -0.01 0.54 -0.35 -0.55 8.37 8.00 1xn1A1 LEU 105 HA -0.01 0.05 0.48 -0.75 4.35 4.12 1xn1A1 LEU 105 HB2 -0.01 0.13 0.07 -0.04 1.64 1.80 1xn1A1 LEU 105 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 1xn1A1 LEU 105 HG -0.01 0.05 0.03 -0.04 1.64 1.68 1xn1A1 LEU 105 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1xn1A1 LEU 105 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1xn1A1 GLU 106 H -0.01 0.36 -0.46 -0.55 8.60 7.94 1xn1A1 GLU 106 HA -0.01 0.16 0.92 -0.75 4.29 4.60 1xn1A1 GLU 106 HB2 -0.01 -0.09 0.11 -0.04 2.09 2.06 1xn1A1 GLU 106 HB3 -0.01 0.32 0.16 -0.04 1.99 2.41 1xn1A1 GLU 106 HG2 -0.02 0.08 -0.13 -0.04 2.34 2.24 1xn1A1 GLU 106 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 1xn1A1 THR 107 H -0.01 0.06 -0.12 -0.55 8.28 7.66 1xn1A1 THR 107 HA -0.01 0.16 0.78 -0.75 4.39 4.57 1xn1A1 THR 107 HB -0.01 0.01 -0.04 -0.04 4.32 4.25 1xn1A1 THR 107 HG23 -0.01 0.04 -0.17 -0.04 1.22 1.03 1xn1A1 GLU 108 H -0.01 0.03 -0.05 -0.55 8.60 8.03 1xn1A1 GLU 108 HA -0.01 0.09 0.36 -0.75 4.29 3.97 1xn1A1 GLU 108 HB2 -0.01 0.11 -0.19 -0.04 2.09 1.97 1xn1A1 GLU 108 HB3 -0.01 -0.03 0.20 -0.04 1.99 2.11 1xn1A1 GLU 108 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 1xn1A1 GLU 108 HG3 -0.01 -0.00 -0.18 -0.04 2.34 2.11 1xn1A1 VAL 109 H -0.01 0.13 -0.11 -0.55 8.24 7.70 1xn1A1 VAL 109 HA -0.00 0.28 0.78 -0.75 4.13 4.44 1xn1A1 VAL 109 HB 0.01 -0.17 -0.06 -0.04 2.12 1.85 1xn1A1 VAL 109 HG13 0.04 0.02 -0.22 -0.04 0.97 0.78 1xn1A1 VAL 109 HG23 0.01 0.09 -0.20 -0.04 0.95 0.81 1xn1A1 PRO 110 HA -0.00 -0.03 0.40 -0.51 4.44 4.29 1xn1A1 PRO 110 HB2 0.01 -0.05 0.11 -0.04 2.28 2.31 1xn1A1 PRO 110 HB3 0.00 -0.02 0.03 -0.04 2.02 2.00 1xn1A1 PRO 110 HG2 -0.04 0.10 0.05 -0.04 2.03 2.10 1xn1A1 PRO 110 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 1xn1A1 PRO 110 HD2 -0.01 0.36 0.27 -0.04 3.68 4.26 1xn1A1 PRO 110 HD3 -0.02 0.24 0.17 -0.04 3.65 4.00 1xn1A1 VAL 111 H -0.00 0.16 0.13 -0.55 8.24 7.99 1xn1A1 VAL 111 HA -0.01 0.23 0.96 -0.75 4.13 4.56 1xn1A1 VAL 111 HB -0.02 -0.03 0.14 -0.04 2.12 2.17 1xn1A1 VAL 111 HG13 -0.04 -0.05 -0.17 -0.04 0.97 0.67 1xn1A1 VAL 111 HG23 -0.02 0.07 -0.08 -0.04 0.95 0.87 1xn1A1 LEU 112 H 0.01 0.72 0.23 -0.55 8.37 8.78 1xn1A1 LEU 112 HA 0.01 0.07 0.67 -0.75 4.35 4.34 1xn1A1 LEU 112 HB2 0.06 0.00 0.04 -0.04 1.64 1.70 1xn1A1 LEU 112 HB3 0.05 -0.02 -0.03 -0.04 1.64 1.60 1xn1A1 LEU 112 HG 0.04 -0.02 -0.14 -0.04 1.64 1.49 1xn1A1 LEU 112 HD13 0.09 0.02 -0.15 -0.04 0.93 0.85 1xn1A1 LEU 112 HD23 0.11 0.06 -0.25 -0.04 0.89 0.77 1xn1A1 SER 113 H -0.01 0.18 0.18 -0.55 8.46 8.26 1xn1A1 SER 113 HA -0.06 0.19 1.11 -0.75 4.49 4.98 1xn1A1 SER 113 HB2 -0.03 0.08 0.03 -0.04 3.95 4.00 1xn1A1 SER 113 HB3 -0.02 0.03 0.17 -0.04 3.93 4.08 1xn1A1 VAL 114 H -0.09 0.78 0.17 -0.55 8.24 8.56 1xn1A1 VAL 114 HA -0.10 0.14 0.72 -0.75 4.13 4.14 1xn1A1 VAL 114 HB -0.12 0.02 0.08 -0.04 2.12 2.07 1xn1A1 VAL 114 HG13 -0.20 -0.02 0.05 -0.04 0.97 0.75 1xn1A1 VAL 114 HG23 -0.04 0.03 -0.29 -0.04 0.95 0.60 1xn1A1 VAL 115 H -0.02 0.15 -0.19 -0.55 8.24 7.62 1xn1A1 VAL 115 HA 0.08 0.13 0.89 -0.75 4.13 4.48 1xn1A1 VAL 115 HB -0.00 0.01 0.14 -0.04 2.12 2.23 1xn1A1 VAL 115 HG13 0.04 -0.03 -0.03 -0.04 0.97 0.91 1xn1A1 VAL 115 HG23 -0.01 0.03 -0.20 -0.04 0.95 0.73 1xn1A1 LEU 116 H 0.14 0.28 -0.19 -0.55 8.37 8.05 1xn1A1 LEU 116 HA 0.06 0.11 0.55 -0.75 4.35 4.30 1xn1A1 LEU 116 HB2 0.31 -0.03 -0.00 -0.04 1.64 1.87 1xn1A1 LEU 116 HB3 0.16 -0.01 -0.06 -0.04 1.64 1.69 1xn1A1 LEU 116 HG -0.14 0.00 -0.05 -0.04 1.64 1.41 1xn1A1 LEU 116 HD13 -0.05 -0.01 -0.17 -0.04 0.93 0.66 1xn1A1 LEU 116 HD23 -0.70 0.01 -0.08 -0.04 0.89 0.08 1xn1A1 THR 117 H 0.05 0.19 0.09 -0.55 8.28 8.06 1xn1A1 THR 117 HA -0.07 0.51 0.95 -0.75 4.39 5.02 1xn1A1 THR 117 HB -0.03 -0.05 0.17 -0.04 4.32 4.36 1xn1A1 THR 117 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13 1xn1A1 PRO 118 HA 0.13 0.04 0.43 -0.51 4.44 4.54 1xn1A1 PRO 118 HB2 0.00 0.13 -0.02 -0.04 2.28 2.35 1xn1A1 PRO 118 HB3 -0.29 0.01 0.04 -0.04 2.02 1.74 1xn1A1 PRO 118 HG2 -0.31 -0.05 -0.24 -0.04 2.03 1.39 1xn1A1 PRO 118 HG3 -0.90 0.01 -0.12 -0.04 2.03 0.98 1xn1A1 PRO 118 HD2 -0.42 0.28 0.15 -0.04 3.68 3.66 1xn1A1 PRO 118 HD3 -0.37 0.11 -0.08 -0.04 3.65 3.27 1xn1A1 HIS 119 H 0.19 0.10 0.19 -0.55 8.41 8.34 1xn1A1 HIS 119 HA -0.06 0.12 0.53 -0.75 4.63 4.47 1xn1A1 HIS 119 HB2 0.11 -0.06 0.20 -0.04 3.26 3.48 1xn1A1 HIS 119 HB3 -0.04 0.02 0.01 -0.04 3.20 3.15 1xn1A1 HIS 119 HD2 0.09 -0.01 0.06 -0.04 6.97 7.06 1xn1A1 HIS 119 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 1xn1A1 HIS 120 H 0.24 0.13 0.09 -0.55 8.41 8.32 1xn1A1 HIS 120 HA 0.13 0.19 0.79 -0.75 4.63 4.98 1xn1A1 HIS 120 HB2 0.17 -0.02 0.04 -0.04 3.26 3.41 1xn1A1 HIS 120 HB3 0.21 -0.04 -0.00 -0.04 3.20 3.33 1xn1A1 HIS 120 HD2 0.08 -0.03 -0.11 -0.04 6.97 6.87 1xn1A1 HIS 120 HE1 0.08 0.01 -0.00 -0.04 7.75 7.79 1xn1A1 PHE 121 H 0.33 0.20 -0.04 -0.55 8.34 8.27 1xn1A1 PHE 121 HA -0.71 0.02 0.40 -0.75 4.62 3.57 1xn1A1 PHE 121 HB2 -0.39 0.20 -0.14 -0.04 3.15 2.78 1xn1A1 PHE 121 HB3 -0.34 -0.05 -0.05 -0.04 3.06 2.57 1xn1A1 PHE 121 HD2 -0.17 0.02 -0.06 -0.04 7.28 7.03 1xn1A1 PHE 121 HE2 0.29 0.07 -0.27 -0.04 7.38 7.43 1xn1A1 PHE 121 HZ 0.43 -0.01 -0.09 -0.04 7.32 7.60 1xn1A1 HIS 121 H 0.67 0.14 0.13 -0.55 8.41 8.81 1xn1A1 HIS 121 HA -0.04 0.20 0.73 -0.75 4.63 4.76 1xn1A1 HIS 121 HB2 0.02 -0.06 0.09 -0.04 3.26 3.26 1xn1A1 HIS 121 HB3 -0.02 0.09 0.01 -0.04 3.20 3.24 1xn1A1 HIS 121 HD2 0.00 0.05 -0.00 -0.04 6.97 6.97 1xn1A1 HIS 121 HE1 0.23 0.01 -0.01 -0.04 7.75 7.95 1xn1A1 GLU 121 H -0.02 0.21 0.08 -0.55 8.60 8.33 1xn1A1 GLU 121 HA -0.17 0.04 0.30 -0.75 4.29 3.71 1xn1A1 GLU 121 HB2 0.07 0.02 0.16 -0.04 2.09 2.30 1xn1A1 GLU 121 HB3 0.02 0.03 0.22 -0.04 1.99 2.22 1xn1A1 GLU 121 HG2 0.08 0.01 0.05 -0.04 2.34 2.45 1xn1A1 GLU 121 HG3 0.04 0.02 -0.01 -0.04 2.34 2.34 1xn1A1 SER 121 H -0.10 0.65 0.61 -0.55 8.46 9.07 1xn1A1 SER 121 HA -0.01 0.22 0.80 -0.75 4.49 4.75 1xn1A1 SER 121 HB2 -0.06 -0.02 0.12 -0.04 3.95 3.95 1xn1A1 SER 121 HB3 -0.06 0.06 -0.04 -0.04 3.93 3.85 1xn1A1 LYS 122 H 0.01 0.20 0.15 -0.55 8.42 8.22 1xn1A1 LYS 122 HA 0.09 0.12 0.40 -0.75 4.32 4.18 1xn1A1 LYS 122 HB2 0.02 0.07 0.17 -0.04 1.87 2.09 1xn1A1 LYS 122 HB3 0.02 -0.11 0.21 -0.04 1.79 1.87 1xn1A1 LYS 122 HG2 0.03 0.06 0.02 -0.04 1.46 1.52 1xn1A1 LYS 122 HG3 0.06 -0.01 -0.12 -0.04 1.46 1.35 1xn1A1 LYS 122 HD2 0.06 -0.04 0.04 -0.04 1.69 1.70 1xn1A1 LYS 122 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 1xn1A1 LYS 122 HE2 0.02 0.04 -0.00 -0.04 2.99 3.01 1xn1A1 LYS 122 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 1xn1A1 GLU 123 H 0.02 0.13 0.03 -0.55 8.60 8.24 1xn1A1 GLU 123 HA 0.09 0.10 0.33 -0.75 4.29 4.06 1xn1A1 GLU 123 HB2 -0.09 -0.08 0.08 -0.04 2.09 1.97 1xn1A1 GLU 123 HB3 -0.00 0.09 0.04 -0.04 1.99 2.08 1xn1A1 GLU 123 HG2 -0.05 0.09 0.05 -0.04 2.34 2.39 1xn1A1 GLU 123 HG3 -0.00 0.05 0.09 -0.04 2.34 2.44 1xn1A1 HIS 124 H 0.06 0.04 -0.23 -0.55 8.41 7.73 1xn1A1 HIS 124 HA 0.32 0.05 0.39 -0.75 4.63 4.63 1xn1A1 HIS 124 HB2 -0.11 -0.02 0.16 -0.04 3.26 3.26 1xn1A1 HIS 124 HB3 -0.31 0.04 -0.05 -0.04 3.20 2.83 1xn1A1 HIS 124 HD2 0.17 0.01 0.01 -0.04 6.97 7.12 1xn1A1 HIS 124 HE1 -0.06 0.00 -0.10 -0.04 7.75 7.55 1xn1A1 HIS 125 H 0.33 0.61 -0.09 -0.55 8.41 8.71 1xn1A1 HIS 125 HA 0.67 -0.05 0.40 -0.75 4.63 4.90 1xn1A1 HIS 125 HB2 0.20 0.05 0.11 -0.04 3.26 3.58 1xn1A1 HIS 125 HB3 0.17 0.07 0.18 -0.04 3.20 3.58 1xn1A1 HIS 125 HD2 0.07 0.04 -0.17 -0.04 6.97 6.87 1xn1A1 HIS 125 HE1 0.25 -0.10 -0.04 -0.04 7.75 7.81 1xn1A1 ASP 126 H 0.29 0.80 0.03 -0.55 8.40 8.97 1xn1A1 ASP 126 HA 0.14 0.01 0.41 -0.75 4.63 4.44 1xn1A1 ASP 126 HB2 0.16 0.06 0.07 -0.04 2.71 2.97 1xn1A1 ASP 126 HB3 0.11 -0.01 0.01 -0.04 2.70 2.77 1xn1A1 PHE 127 H 0.36 0.66 -0.11 -0.55 8.34 8.70 1xn1A1 PHE 127 HA 0.01 0.03 0.38 -0.75 4.62 4.29 1xn1A1 PHE 127 HB2 0.02 0.03 0.11 -0.04 3.15 3.27 1xn1A1 PHE 127 HB3 -0.02 0.10 0.21 -0.04 3.06 3.31 1xn1A1 PHE 127 HD2 -1.02 0.01 -0.05 -0.04 7.28 6.18 1xn1A1 PHE 127 HE2 -0.44 0.01 -0.02 -0.04 7.38 6.89 1xn1A1 PHE 127 HZ -0.39 0.02 -0.01 -0.04 7.32 6.91 1xn1A1 PHE 128 H 0.47 0.53 0.01 -0.55 8.34 8.81 1xn1A1 PHE 128 HA 0.02 0.01 0.57 -0.75 4.62 4.46 1xn1A1 PHE 128 HB2 -0.17 0.09 0.12 -0.04 3.15 3.15 1xn1A1 PHE 128 HB3 -0.51 -0.04 -0.01 -0.04 3.06 2.46 1xn1A1 PHE 128 HD2 0.44 0.22 0.06 -0.04 7.28 7.96 1xn1A1 PHE 128 HE2 0.34 -0.02 0.04 -0.04 7.38 7.70 1xn1A1 PHE 128 HZ 0.23 -0.04 0.08 -0.04 7.32 7.55 1xn1A1 HIS 129 H 0.13 0.63 -0.06 -0.55 8.41 8.56 1xn1A1 HIS 129 HA -0.14 -0.03 0.45 -0.75 4.63 4.15 1xn1A1 HIS 129 HB2 -0.26 -0.06 0.06 -0.04 3.26 2.97 1xn1A1 HIS 129 HB3 -0.03 0.11 0.17 -0.04 3.20 3.40 1xn1A1 HIS 129 HD2 0.01 0.04 -0.28 -0.04 6.97 6.70 1xn1A1 HIS 129 HE1 0.04 -0.02 0.03 -0.04 7.75 7.76 1xn1A1 ALA 130 H 0.05 0.41 -0.50 -0.55 8.40 7.81 1xn1A1 ALA 130 HA -0.01 0.06 0.55 -0.75 4.34 4.18 1xn1A1 ALA 130 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 1xn1A1 HIS 131 H -0.20 0.66 0.27 -0.55 8.41 8.60 1xn1A1 HIS 131 HA -0.24 0.02 0.45 -0.75 4.63 4.11 1xn1A1 HIS 131 HB2 -0.96 0.13 0.14 -0.04 3.26 2.54 1xn1A1 HIS 131 HB3 -0.24 -0.04 0.10 -0.04 3.20 2.98 1xn1A1 HIS 131 HD2 -0.22 0.03 0.05 -0.04 6.97 6.78 1xn1A1 HIS 131 HE1 0.02 0.02 -0.03 -0.04 7.75 7.72 1xn1A1 PHE 132 H 0.17 1.16 -0.06 -0.55 8.34 9.06 1xn1A1 PHE 132 HA -0.14 -0.04 0.38 -0.75 4.62 4.08 1xn1A1 PHE 132 HB2 -0.18 0.27 0.06 -0.04 3.15 3.26 1xn1A1 PHE 132 HB3 -0.13 -0.09 -0.08 -0.04 3.06 2.71 1xn1A1 PHE 132 HD2 -0.08 -0.01 -0.03 -0.04 7.28 7.12 1xn1A1 PHE 132 HE2 -0.13 0.00 -0.08 -0.04 7.38 7.13 1xn1A1 PHE 132 HZ 0.08 0.08 -0.06 -0.04 7.32 7.37 1xn1A1 LYS 133 H -0.06 0.42 -0.63 -0.55 8.42 7.59 1xn1A1 LYS 133 HA -0.05 0.09 0.24 -0.75 4.32 3.85 1xn1A1 LYS 133 HB2 -0.09 0.06 0.14 -0.04 1.87 1.93 1xn1A1 LYS 133 HB3 -0.08 0.18 0.18 -0.04 1.79 2.03 1xn1A1 LYS 133 HG2 -0.06 -0.04 -0.13 -0.04 1.46 1.19 1xn1A1 LYS 133 HG3 -0.05 -0.02 0.05 -0.04 1.46 1.40 1xn1A1 LYS 133 HD2 -0.04 0.02 0.05 -0.04 1.69 1.68 1xn1A1 LYS 133 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 1xn1A1 LYS 133 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1xn1A1 LYS 133 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1xn1A1 VAL 134 H -0.18 0.30 -0.05 -0.55 8.24 7.76 1xn1A1 VAL 134 HA -0.13 0.03 0.42 -0.75 4.13 3.70 1xn1A1 VAL 134 HB -0.45 0.07 0.13 -0.04 2.12 1.83 1xn1A1 VAL 134 HG13 -0.11 -0.01 0.01 -0.04 0.97 0.82 1xn1A1 VAL 134 HG23 -0.12 0.02 0.11 -0.04 0.95 0.92 1xn1A1 LYS 135 H -0.35 0.48 -0.16 -0.55 8.42 7.84 1xn1A1 LYS 135 HA -0.20 -0.01 0.35 -0.75 4.32 3.70 1xn1A1 LYS 135 HB2 -0.43 0.15 0.09 -0.04 1.87 1.64 1xn1A1 LYS 135 HB3 -0.33 -0.04 0.05 -0.04 1.79 1.43 1xn1A1 LYS 135 HG2 -0.60 0.17 0.07 -0.04 1.46 1.06 1xn1A1 LYS 135 HG3 -0.58 -0.09 -0.09 -0.04 1.46 0.67 1xn1A1 LYS 135 HD2 -0.13 -0.04 -0.05 -0.04 1.69 1.42 1xn1A1 LYS 135 HD3 -0.24 -0.02 -0.01 -0.04 1.68 1.37 1xn1A1 LYS 135 HE2 -0.17 0.01 0.01 -0.04 2.99 2.80 1xn1A1 LYS 135 HE3 -0.32 -0.01 -0.07 -0.04 2.99 2.55 1xn1A1 GLY 136 H -0.10 0.47 -0.38 -0.55 8.43 7.87 1xn1A1 GLY 136 HA2 0.12 -0.02 0.42 -0.51 4.01 4.02 1xn1A1 GLY 136 HA3 0.04 0.15 0.42 -0.51 4.01 4.11 1xn1A1 VAL 137 H -0.10 0.44 -0.10 -0.55 8.24 7.93 1xn1A1 VAL 137 HA -0.20 0.06 0.34 -0.75 4.13 3.58 1xn1A1 VAL 137 HB -0.18 0.13 0.22 -0.04 2.12 2.25 1xn1A1 VAL 137 HG13 -0.46 -0.02 -0.13 -0.04 0.97 0.32 1xn1A1 VAL 137 HG23 -0.10 0.03 0.07 -0.04 0.95 0.90 1xn1A1 GLU 138 H -0.16 0.54 -0.03 -0.55 8.60 8.40 1xn1A1 GLU 138 HA -0.16 -0.02 0.37 -0.75 4.29 3.73 1xn1A1 GLU 138 HB2 -0.07 0.10 0.11 -0.04 2.09 2.19 1xn1A1 GLU 138 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.91 1xn1A1 GLU 138 HG2 -0.05 -0.03 0.03 -0.04 2.34 2.25 1xn1A1 GLU 138 HG3 -0.12 0.21 0.07 -0.04 2.34 2.46 1xn1A1 ALA 139 H 0.02 0.61 -0.33 -0.55 8.40 8.16 1xn1A1 ALA 139 HA 0.14 -0.05 0.28 -0.75 4.34 3.96 1xn1A1 ALA 139 HB3 0.32 0.05 0.03 -0.04 1.41 1.77 1xn1A1 ALA 140 H -0.00 0.51 -0.17 -0.55 8.40 8.19 1xn1A1 ALA 140 HA -0.58 -0.01 0.39 -0.75 4.34 3.39 1xn1A1 ALA 140 HB3 -0.38 0.03 0.15 -0.04 1.41 1.17 1xn1A1 HIS 141 H -0.13 0.58 0.00 -0.55 8.41 8.32 1xn1A1 HIS 141 HA -0.02 0.02 0.39 -0.75 4.63 4.27 1xn1A1 HIS 141 HB2 0.00 0.06 0.17 -0.04 3.26 3.46 1xn1A1 HIS 141 HB3 -0.00 -0.03 0.01 -0.04 3.20 3.13 1xn1A1 HIS 141 HD2 -0.05 -0.03 -0.08 -0.04 6.97 6.76 1xn1A1 HIS 141 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.62 1xn1A1 ALA 142 H 0.11 0.88 -0.00 -0.55 8.40 8.83 1xn1A1 ALA 142 HA 0.07 -0.05 0.30 -0.75 4.34 3.91 1xn1A1 ALA 142 HB3 0.08 0.00 0.05 -0.04 1.41 1.50 1xn1A1 ALA 143 H 0.14 0.52 -0.49 -0.55 8.40 8.02 1xn1A1 ALA 143 HA 0.14 -0.04 0.34 -0.75 4.34 4.02 1xn1A1 ALA 143 HB3 0.26 0.04 0.06 -0.04 1.41 1.73 1xn1A1 LEU 144 H 0.11 0.73 0.11 -0.55 8.37 8.77 1xn1A1 LEU 144 HA 0.27 0.00 0.33 -0.75 4.35 4.19 1xn1A1 LEU 144 HB2 0.07 0.04 0.18 -0.04 1.64 1.89 1xn1A1 LEU 144 HB3 0.09 -0.01 -0.01 -0.04 1.64 1.67 1xn1A1 LEU 144 HG 0.05 0.09 0.05 -0.04 1.64 1.79 1xn1A1 LEU 144 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1xn1A1 LEU 144 HD23 0.16 -0.00 -0.04 -0.04 0.89 0.97 1xn1A1 GLN 145 H 0.07 0.86 -0.16 -0.55 8.47 8.69 1xn1A1 GLN 145 HA 0.02 0.01 0.41 -0.75 4.36 4.04 1xn1A1 GLN 145 HB2 0.03 -0.03 0.01 -0.04 2.15 2.12 1xn1A1 GLN 145 HB3 0.04 0.06 0.06 -0.04 2.02 2.15 1xn1A1 GLN 145 HG2 0.01 -0.00 -0.31 -0.04 2.40 2.06 1xn1A1 GLN 145 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.32 1xn1A1 GLN 145 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.87 1xn1A1 GLN 145 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 1xn1A1 ILE 146 H 0.03 0.71 -0.01 -0.55 8.25 8.44 1xn1A1 ILE 146 HA -0.00 -0.02 0.46 -0.75 4.18 3.86 1xn1A1 ILE 146 HB 0.02 -0.01 0.15 -0.04 1.89 2.01 1xn1A1 ILE 146 HG12 0.00 -0.07 -0.01 -0.04 1.49 1.37 1xn1A1 ILE 146 HG13 -0.01 0.04 -0.06 -0.04 1.21 1.14 1xn1A1 ILE 146 HG23 0.02 0.07 0.06 -0.04 0.93 1.04 1xn1A1 ILE 146 HD13 -0.00 -0.02 0.04 -0.04 0.88 0.86 1xn1A1 VAL 147 H -0.04 0.62 -0.18 -0.55 8.24 8.09 1xn1A1 VAL 147 HA -0.17 0.08 0.46 -0.75 4.13 3.75 1xn1A1 VAL 147 HB -0.27 0.10 0.08 -0.04 2.12 1.98 1xn1A1 VAL 147 HG13 -1.12 -0.01 -0.14 -0.04 0.97 -0.34 1xn1A1 VAL 147 HG23 -0.35 0.06 -0.12 -0.04 0.95 0.50 1xn1A1 SER 148 H -0.03 0.58 -0.07 -0.55 8.46 8.40 1xn1A1 SER 148 HA -0.02 0.06 0.46 -0.75 4.49 4.23 1xn1A1 SER 148 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 1xn1A1 SER 148 HB3 0.04 0.08 0.11 -0.04 3.93 4.12 1xn1A1 GLU 149 H -0.01 0.69 -0.07 -0.55 8.60 8.67 1xn1A1 GLU 149 HA -0.01 -0.02 0.36 -0.75 4.29 3.87 1xn1A1 GLU 149 HB2 -0.00 0.05 0.13 -0.04 2.09 2.22 1xn1A1 GLU 149 HB3 -0.01 0.06 0.09 -0.04 1.99 2.09 1xn1A1 GLU 149 HG2 -0.00 -0.05 -0.00 -0.04 2.34 2.24 1xn1A1 GLU 149 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1xn1A1 ARG 150 H -0.04 0.39 -0.53 -0.55 8.46 7.73 1xn1A1 ARG 150 HA -0.02 0.03 0.57 -0.75 4.34 4.17 1xn1A1 ARG 150 HB2 -0.06 0.12 0.24 -0.04 1.90 2.16 1xn1A1 ARG 150 HB3 -0.03 -0.02 0.03 -0.04 1.80 1.74 1xn1A1 ARG 150 HG2 -0.02 -0.12 0.01 -0.04 1.67 1.50 1xn1A1 ARG 150 HG3 -0.03 0.42 0.14 -0.04 1.67 2.16 1xn1A1 ARG 150 HD2 -0.02 -0.10 -0.01 -0.04 3.22 3.04 1xn1A1 ARG 150 HD3 -0.04 0.08 0.05 -0.04 3.22 3.27 1xn1A1 SER 151 H -0.05 0.54 0.11 -0.55 8.46 8.51 1xn1A1 SER 151 HA -0.02 0.01 0.31 -0.75 4.49 4.03 1xn1A1 SER 151 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.93 1xn1A1 SER 151 HB3 -0.04 0.03 0.15 -0.04 3.93 4.03 1xn1A1 ARG 152 H -0.02 0.30 -0.97 -0.55 8.46 7.23 1xn1A1 ARG 152 HA -0.00 0.00 0.55 -0.75 4.34 4.13 1xn1A1 ARG 152 HB2 -0.00 0.15 0.06 -0.04 1.90 2.06 1xn1A1 ARG 152 HB3 -0.01 0.14 0.12 -0.04 1.80 2.01 1xn1A1 ARG 152 HG2 -0.00 -0.04 -0.03 -0.04 1.67 1.55 1xn1A1 ARG 152 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.60 1xn1A1 ARG 152 HD2 -0.00 -0.07 -0.02 -0.04 3.22 3.08 1xn1A1 ARG 152 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1xn1A1 ILE 153 H -0.01 0.50 0.09 -0.55 8.25 8.28 1xn1A1 ILE 153 HA -0.01 0.01 0.49 -0.75 4.18 3.93 1xn1A1 ILE 153 HB -0.01 -0.09 0.20 -0.04 1.89 1.95 1xn1A1 ILE 153 HG12 -0.01 0.16 0.25 -0.04 1.49 1.85 1xn1A1 ILE 153 HG13 -0.01 0.02 -0.33 -0.04 1.21 0.86 1xn1A1 ILE 153 HG23 -0.01 0.07 0.14 -0.04 0.93 1.09 1xn1A1 ILE 153 HD13 -0.01 -0.05 0.02 -0.04 0.88 0.80 1xn1A1 ALA 154 H -0.01 0.11 -1.04 -0.55 8.40 6.91 1xn1A1 ALA 154 HA -0.01 0.09 0.74 -0.75 4.34 4.42 1xn1A1 ALA 154 HB3 -0.01 0.00 -0.03 -0.04 1.41 1.33 1xn1A1 ALA 155 H -0.01 0.26 -0.19 -0.55 8.40 7.93 1xn1A1 ALA 155 HA -0.00 0.13 0.56 -0.75 4.34 4.27 1xn1A1 ALA 155 HB3 -0.00 0.02 0.12 -0.04 1.41 1.52