============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 18 1.000 26.842 59.289 56.678 -99.200 -91.000 TYR 23 0.840 24.389 49.801 61.437 -99.200 -91.000 TRP 25 1.040 22.031 49.944 65.828 -99.200 -91.000 TRP6 25 1.020 24.294 50.624 65.962 -99.200 -91.000 PHE 27 1.000 24.860 45.391 69.749 -99.200 -91.000 PHE 43 1.000 19.012 47.342 68.987 -99.200 -91.000 PHE 60 1.000 16.329 42.410 71.924 -99.200 -91.000 TRP 63 1.040 17.371 37.923 79.648 -99.200 -91.000 TRP6 63 1.020 18.593 36.998 77.863 -99.200 -91.000 TYR 66 0.840 10.220 37.688 88.809 -99.200 -91.000 TYR 69 0.840 8.103 41.743 79.361 -99.200 -91.000 PHE 74 1.000 21.578 55.572 68.771 -99.200 -91.000 TYR 83 0.840 36.795 55.470 62.575 -99.200 -91.000 TRP 91 1.040 40.928 50.637 69.151 -99.200 -91.000 TRP6 91 1.020 39.165 49.120 68.708 -99.200 -91.000 PHE 94 1.000 29.735 53.973 64.082 -99.200 -91.000 PHE 97 1.000 23.854 50.500 71.057 -99.200 -91.000 PHE 107 1.000 28.659 46.449 65.939 -99.200 -91.000 PHE 108 1.000 28.127 38.960 65.608 -99.200 -91.000 PHE 113 1.000 28.629 50.154 59.297 -99.200 -91.000 TYR 123 0.840 31.271 56.043 47.288 -99.200 -91.000 TYR 124 0.840 22.950 56.830 50.348 -99.200 -91.000 TRP 133 1.040 32.270 49.767 50.640 -99.200 -91.000 TRP6 133 1.020 33.015 51.980 50.408 -99.200 -91.000 TYR 136 0.840 38.163 54.715 40.442 -99.200 -91.000 HIS 140 0.900 36.206 64.760 41.875 -99.200 -91.000 TYR 146 0.840 41.247 49.485 52.135 -99.200 -91.000 TYR 150 0.840 33.611 43.923 64.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zsoA1 LYS 2 HA -0.02 -0.13 0.23 -0.75 4.32 3.65 1zsoA1 ASN 3 H -0.03 0.02 0.10 -0.55 8.53 8.08 1zsoA1 ASN 3 HA -0.02 0.14 0.78 -0.75 4.76 4.91 1zsoA1 ASN 3 HB2 -0.05 -0.04 0.03 -0.04 2.88 2.78 1zsoA1 ASN 3 HB3 -0.07 -0.02 -0.03 -0.04 2.79 2.63 1zsoA1 ASN 3 HD21 -0.09 0.01 -0.05 -0.04 7.03 6.86 1zsoA1 ASN 3 HD22 -0.09 -0.02 -0.05 -0.04 7.74 7.55 1zsoA1 THR 4 H 0.02 0.63 0.44 -0.55 8.28 8.83 1zsoA1 THR 4 HA 0.02 0.21 0.80 -0.75 4.39 4.67 1zsoA1 THR 4 HB 0.05 -0.07 0.11 -0.04 4.32 4.37 1zsoA1 THR 4 HG23 -0.01 -0.07 -0.02 -0.04 1.22 1.08 1zsoA1 VAL 5 H 0.05 0.65 0.21 -0.55 8.24 8.60 1zsoA1 VAL 5 HA 0.08 0.26 1.09 -0.75 4.13 4.81 1zsoA1 VAL 5 HB 0.04 0.02 0.08 -0.04 2.12 2.22 1zsoA1 VAL 5 HG13 0.07 -0.01 -0.23 -0.04 0.97 0.76 1zsoA1 VAL 5 HG23 -0.00 0.02 -0.25 -0.04 0.95 0.67 1zsoA1 VAL 6 H 0.21 0.61 0.36 -0.55 8.24 8.87 1zsoA1 VAL 6 HA 0.14 0.28 1.07 -0.75 4.13 4.87 1zsoA1 VAL 6 HB 0.25 -0.11 0.21 -0.04 2.12 2.44 1zsoA1 VAL 6 HG13 -0.38 0.01 -0.14 -0.04 0.97 0.42 1zsoA1 VAL 6 HG23 0.19 -0.00 -0.08 -0.04 0.95 1.01 1zsoA1 ARG 7 H 0.21 0.54 0.33 -0.55 8.46 8.99 1zsoA1 ARG 7 HA 0.31 0.19 1.03 -0.75 4.34 5.11 1zsoA1 ARG 7 HB2 0.28 -0.04 0.00 -0.04 1.90 2.10 1zsoA1 ARG 7 HB3 0.52 0.03 -0.08 -0.04 1.80 2.22 1zsoA1 ARG 7 HG2 0.17 -0.05 -0.25 -0.04 1.67 1.50 1zsoA1 ARG 7 HG3 0.11 0.05 -0.20 -0.04 1.67 1.59 1zsoA1 ARG 7 HD2 -0.05 0.01 -0.13 -0.04 3.22 3.01 1zsoA1 ARG 7 HD3 0.14 -0.01 -0.21 -0.04 3.22 3.10 1zsoA1 ILE 8 H 0.29 0.57 0.36 -0.55 8.25 8.92 1zsoA1 ILE 8 HA 0.12 0.25 0.97 -0.75 4.18 4.77 1zsoA1 ILE 8 HB -0.30 0.04 0.16 -0.04 1.89 1.75 1zsoA1 ILE 8 HG12 -0.00 0.03 -0.02 -0.04 1.49 1.45 1zsoA1 ILE 8 HG13 -0.69 0.02 -0.35 -0.04 1.21 0.15 1zsoA1 ILE 8 HG23 -0.07 -0.03 -0.25 -0.04 0.93 0.53 1zsoA1 ILE 8 HD13 -0.78 -0.02 -0.15 -0.04 0.88 -0.11 1zsoA1 LYS 9 H -0.49 0.58 0.31 -0.55 8.42 8.26 1zsoA1 LYS 9 HA -0.32 0.29 0.63 -0.75 4.32 4.16 1zsoA1 LYS 9 HB2 -1.55 0.01 -0.35 -0.04 1.87 -0.06 1zsoA1 LYS 9 HB3 -1.53 -0.07 -0.11 -0.04 1.79 0.04 1zsoA1 LYS 9 HG2 -0.43 -0.00 -0.37 -0.04 1.46 0.61 1zsoA1 LYS 9 HG3 -0.38 0.01 -0.53 -0.04 1.46 0.52 1zsoA1 LYS 9 HD2 -1.27 -0.08 -0.24 -0.04 1.69 0.06 1zsoA1 LYS 9 HD3 -1.01 -0.05 -0.16 -0.04 1.68 0.41 1zsoA1 LYS 9 HE2 -0.14 -0.04 -0.09 -0.04 2.99 2.68 1zsoA1 LYS 9 HE3 -0.15 0.22 -0.12 -0.04 2.99 2.90 1zsoA1 ALA 10 H -0.14 0.27 0.19 -0.55 8.40 8.17 1zsoA1 ALA 10 HA -0.17 0.29 0.41 -0.75 4.34 4.12 1zsoA1 ALA 10 HB3 -0.24 0.01 -0.09 -0.04 1.41 1.05 1zsoA1 GLU 11 H -0.01 0.61 0.21 -0.55 8.60 8.86 1zsoA1 GLU 11 HA 0.05 0.06 0.85 -0.75 4.29 4.49 1zsoA1 GLU 11 HB2 0.18 -0.04 0.16 -0.04 2.09 2.34 1zsoA1 GLU 11 HB3 0.11 0.03 0.02 -0.04 1.99 2.11 1zsoA1 GLU 11 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1zsoA1 GLU 11 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1zsoA1 LEU 12 H 0.07 0.18 0.17 -0.55 8.37 8.24 1zsoA1 LEU 12 HA -0.01 0.28 0.92 -0.75 4.35 4.80 1zsoA1 LEU 12 HB2 0.05 -0.01 0.07 -0.04 1.64 1.71 1zsoA1 LEU 12 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.58 1zsoA1 LEU 12 HG 0.14 -0.03 -0.16 -0.04 1.64 1.54 1zsoA1 LEU 12 HD13 0.09 0.02 -0.24 -0.04 0.93 0.76 1zsoA1 LEU 12 HD23 0.09 0.00 -0.23 -0.04 0.89 0.71 1zsoA1 GLU 13 H -0.00 0.81 0.34 -0.55 8.60 9.20 1zsoA1 GLU 13 HA 0.07 0.17 0.87 -0.75 4.29 4.64 1zsoA1 GLU 13 HB2 0.26 0.03 -0.05 -0.04 2.09 2.28 1zsoA1 GLU 13 HB3 0.13 -0.12 0.09 -0.04 1.99 2.04 1zsoA1 GLU 13 HG2 0.06 0.15 -0.17 -0.04 2.34 2.34 1zsoA1 GLU 13 HG3 0.07 -0.02 0.06 -0.04 2.34 2.42 1zsoA1 ASN 14 H 0.03 0.20 0.10 -0.55 8.53 8.32 1zsoA1 ASN 14 HA 0.02 0.03 0.30 -0.75 4.76 4.36 1zsoA1 ASN 14 HB2 0.01 0.24 0.10 -0.04 2.88 3.19 1zsoA1 ASN 14 HB3 0.01 -0.18 0.21 -0.04 2.79 2.79 1zsoA1 ASN 14 HD21 0.02 -0.06 0.02 -0.04 7.03 6.96 1zsoA1 ASN 14 HD22 0.01 0.94 0.14 -0.04 7.74 8.79 1zsoA1 VAL 15 H 0.04 0.17 -0.30 -0.55 8.24 7.60 1zsoA1 VAL 15 HA 0.07 0.10 0.78 -0.75 4.13 4.32 1zsoA1 VAL 15 HB 0.05 -0.05 -0.07 -0.04 2.12 2.01 1zsoA1 VAL 15 HG13 0.06 0.02 -0.41 -0.04 0.97 0.60 1zsoA1 VAL 15 HG23 0.08 0.06 -0.21 -0.04 0.95 0.84 1zsoA1 LYS 16 H 0.06 0.39 0.15 -0.55 8.42 8.46 1zsoA1 LYS 16 HA 0.01 0.02 0.66 -0.75 4.32 4.25 1zsoA1 LYS 16 HB2 0.02 -0.02 -0.26 -0.04 1.87 1.56 1zsoA1 LYS 16 HB3 0.03 0.09 -0.05 -0.04 1.79 1.82 1zsoA1 LYS 16 HG2 -0.02 -0.03 -0.12 -0.04 1.46 1.24 1zsoA1 LYS 16 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.40 1zsoA1 LYS 16 HD2 -0.02 -0.00 -0.08 -0.04 1.69 1.54 1zsoA1 LYS 16 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 1zsoA1 LYS 16 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1zsoA1 LYS 16 HE3 -0.00 0.16 -0.02 -0.04 2.99 3.09 1zsoA1 ARG 17 H 0.08 0.46 0.22 -0.55 8.46 8.66 1zsoA1 ARG 17 HA 0.08 0.26 0.63 -0.75 4.34 4.55 1zsoA1 ARG 17 HB2 0.06 0.07 -0.12 -0.04 1.90 1.87 1zsoA1 ARG 17 HB3 -0.02 0.06 -0.17 -0.04 1.80 1.63 1zsoA1 ARG 17 HG2 -0.04 -0.07 -0.16 -0.04 1.67 1.36 1zsoA1 ARG 17 HG3 0.09 -0.10 -0.14 -0.04 1.67 1.48 1zsoA1 ARG 17 HD2 -0.67 0.04 -0.18 -0.04 3.22 2.37 1zsoA1 ARG 17 HD3 -0.25 0.02 -0.14 -0.04 3.22 2.82 1zsoA1 LEU 18 H 0.20 0.77 0.31 -0.55 8.37 9.11 1zsoA1 LEU 18 HA 0.06 0.20 0.91 -0.75 4.35 4.77 1zsoA1 LEU 18 HB2 -0.05 -0.03 0.01 -0.04 1.64 1.52 1zsoA1 LEU 18 HB3 0.14 0.02 0.16 -0.04 1.64 1.92 1zsoA1 LEU 18 HG -0.07 0.01 -0.26 -0.04 1.64 1.28 1zsoA1 LEU 18 HD13 -0.48 0.03 -0.05 -0.04 0.93 0.39 1zsoA1 LEU 18 HD23 -0.52 -0.01 -0.13 -0.04 0.89 0.19 1zsoA1 PHE 19 H 0.07 0.68 0.34 -0.55 8.34 8.88 1zsoA1 PHE 19 HA 0.25 0.26 0.70 -0.75 4.62 5.08 1zsoA1 PHE 19 HB2 0.04 0.22 0.32 -0.04 3.15 3.69 1zsoA1 PHE 19 HB3 0.07 -0.06 -0.11 -0.04 3.06 2.92 1zsoA1 PHE 19 HD2 0.02 0.04 -0.26 -0.04 7.28 7.04 1zsoA1 PHE 19 HE2 -0.01 -0.03 -0.26 -0.04 7.38 7.03 1zsoA1 PHE 19 HZ -0.03 -0.01 -0.15 -0.04 7.32 7.08 1zsoA1 CYS 20 H 0.20 0.62 0.37 -0.55 8.50 9.13 1zsoA1 CYS 20 HA -0.22 0.04 0.51 -0.75 4.58 4.15 1zsoA1 CYS 20 HB2 -0.26 -0.07 0.17 -0.04 2.97 2.76 1zsoA1 CYS 20 HB3 -0.36 0.04 0.08 -0.04 2.97 2.68 1zsoA1 ASP 21 H -0.04 0.11 0.18 -0.55 8.40 8.10 1zsoA1 ASP 21 HA 0.07 0.30 0.79 -0.75 4.63 5.04 1zsoA1 ASP 21 HB2 0.07 -0.02 0.17 -0.04 2.71 2.88 1zsoA1 ASP 21 HB3 0.08 0.08 -0.07 -0.04 2.70 2.74 1zsoA1 ASP 22 H 0.04 0.19 0.15 -0.55 8.40 8.23 1zsoA1 ASP 22 HA 0.02 0.10 0.38 -0.75 4.63 4.38 1zsoA1 ASP 22 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 1zsoA1 ASP 22 HB3 0.02 0.04 -0.04 -0.04 2.70 2.68 1zsoA1 GLU 23 H 0.00 0.00 -0.33 -0.55 8.60 7.72 1zsoA1 GLU 23 HA -0.02 0.15 0.45 -0.75 4.29 4.11 1zsoA1 GLU 23 HB2 -0.03 -0.04 0.03 -0.04 2.09 2.01 1zsoA1 GLU 23 HB3 -0.06 0.03 0.07 -0.04 1.99 1.99 1zsoA1 GLU 23 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.30 1zsoA1 GLU 23 HG3 -0.01 -0.06 -0.02 -0.04 2.34 2.21 1zsoA1 TYR 24 H 0.01 0.29 -0.31 -0.55 8.29 7.72 1zsoA1 TYR 24 HA -0.36 -0.06 0.32 -0.75 4.56 3.71 1zsoA1 TYR 24 HB2 -0.34 -0.10 0.09 -0.04 3.06 2.67 1zsoA1 TYR 24 HB3 -0.40 0.08 0.03 -0.04 2.98 2.64 1zsoA1 TYR 24 HD2 -1.60 0.02 -0.31 -0.04 7.15 5.22 1zsoA1 TYR 24 HE2 -1.79 -0.05 -0.16 -0.04 6.85 4.81 1zsoA1 LEU 25 H -1.17 0.00 0.16 -0.55 8.37 6.81 1zsoA1 LEU 25 HA -0.40 0.23 0.74 -0.75 4.35 4.17 1zsoA1 LEU 25 HB2 -0.35 0.05 0.07 -0.04 1.64 1.36 1zsoA1 LEU 25 HB3 -0.56 -0.14 0.17 -0.04 1.64 1.07 1zsoA1 LEU 25 HG -0.28 0.07 -0.32 -0.04 1.64 1.07 1zsoA1 LEU 25 HD13 -0.11 0.02 -0.12 -0.04 0.93 0.68 1zsoA1 LEU 25 HD23 -0.19 -0.01 -0.04 -0.04 0.89 0.60 1zsoA1 TRP 26 H -0.26 0.81 0.38 -0.55 7.97 8.35 1zsoA1 TRP 26 HA -0.19 0.04 0.63 -0.75 4.62 4.34 1zsoA1 TRP 26 HB2 -1.33 0.03 0.08 -0.04 3.23 1.97 1zsoA1 TRP 26 HB3 -0.32 -0.02 -0.11 -0.04 3.23 2.74 1zsoA1 TRP 26 HD1 -0.14 0.05 -0.01 -0.04 7.22 7.08 1zsoA1 TRP 26 HE1 0.08 -0.05 -0.04 -0.04 10.20 10.15 1zsoA1 TRP 26 HE3 0.29 0.03 -0.09 -0.04 7.59 7.78 1zsoA1 TRP 26 HZ2 0.18 0.02 -0.09 -0.04 7.44 7.51 1zsoA1 TRP 26 HZ3 0.22 0.00 -0.12 -0.04 7.13 7.19 1zsoA1 TRP 26 HH2 0.36 0.01 -0.13 -0.04 7.19 7.40 1zsoA1 ILE 27 H -0.24 0.22 0.19 -0.55 8.25 7.87 1zsoA1 ILE 27 HA -0.07 0.43 1.04 -0.75 4.18 4.83 1zsoA1 ILE 27 HB -0.20 0.09 0.16 -0.04 1.89 1.90 1zsoA1 ILE 27 HG12 -0.17 0.06 -0.24 -0.04 1.49 1.10 1zsoA1 ILE 27 HG13 -0.31 0.04 -0.44 -0.04 1.21 0.46 1zsoA1 ILE 27 HG23 -0.11 0.01 -0.12 -0.04 0.93 0.67 1zsoA1 ILE 27 HD13 -0.22 -0.01 -0.08 -0.04 0.88 0.53 1zsoA1 PHE 28 H 0.17 0.59 0.21 -0.55 8.34 8.75 1zsoA1 PHE 28 HA 0.30 0.28 0.90 -0.75 4.62 5.35 1zsoA1 PHE 28 HB2 0.06 -0.05 -0.15 -0.04 3.15 2.97 1zsoA1 PHE 28 HB3 0.11 0.07 -0.07 -0.04 3.06 3.13 1zsoA1 PHE 28 HD2 0.16 0.10 -0.28 -0.04 7.28 7.22 1zsoA1 PHE 28 HE2 -0.14 -0.02 -0.22 -0.04 7.38 6.96 1zsoA1 PHE 28 HZ -0.50 -0.02 -0.18 -0.04 7.32 6.57 1zsoA1 ASN 29 H 0.45 0.46 0.32 -0.55 8.53 9.22 1zsoA1 ASN 29 HA 0.21 0.14 0.98 -0.75 4.76 5.33 1zsoA1 ASN 29 HB2 0.28 -0.09 0.19 -0.04 2.88 3.22 1zsoA1 ASN 29 HB3 0.20 0.10 0.06 -0.04 2.79 3.11 1zsoA1 ASN 29 HD21 0.38 0.04 -0.02 -0.04 7.03 7.39 1zsoA1 ASN 29 HD22 0.32 0.03 -0.00 -0.04 7.74 8.05 1zsoA1 ILE 30 H 0.20 0.85 0.38 -0.55 8.25 9.13 1zsoA1 ILE 30 HA 0.14 0.17 1.13 -0.75 4.18 4.86 1zsoA1 ILE 30 HB 0.20 0.05 -0.02 -0.04 1.89 2.08 1zsoA1 ILE 30 HG12 0.17 0.10 -0.02 -0.04 1.49 1.70 1zsoA1 ILE 30 HG13 0.53 -0.06 -0.34 -0.04 1.21 1.31 1zsoA1 ILE 30 HG23 0.02 -0.02 -0.38 -0.04 0.93 0.51 1zsoA1 ILE 30 HD13 0.07 0.00 -0.22 -0.04 0.88 0.69 1zsoA1 ARG 31 H 0.16 0.56 0.34 -0.55 8.46 8.97 1zsoA1 ARG 31 HA -0.04 0.21 1.05 -0.75 4.34 4.81 1zsoA1 ARG 31 HB2 0.01 -0.04 -0.16 -0.04 1.90 1.66 1zsoA1 ARG 31 HB3 -0.00 -0.06 -0.02 -0.04 1.80 1.68 1zsoA1 ARG 31 HG2 -0.12 0.19 -0.21 -0.04 1.67 1.49 1zsoA1 ARG 31 HG3 -0.20 0.15 0.08 -0.04 1.67 1.66 1zsoA1 ARG 31 HD2 -0.08 0.02 -0.03 -0.04 3.22 3.08 1zsoA1 ARG 31 HD3 -0.03 -0.08 -0.08 -0.04 3.22 2.98 1zsoA1 ASP 32 H -0.84 0.68 0.22 -0.55 8.40 7.91 1zsoA1 ASP 32 HA -0.65 0.19 0.62 -0.75 4.63 4.04 1zsoA1 ASP 32 HB2 -2.11 0.04 0.09 -0.04 2.71 0.70 1zsoA1 ASP 32 HB3 -0.70 0.05 0.11 -0.04 2.70 2.12 1zsoA1 SER 33 H -0.06 0.42 -0.03 -0.55 8.46 8.25 1zsoA1 SER 33 HA -0.06 0.15 0.38 -0.75 4.49 4.21 1zsoA1 SER 33 HB2 -0.01 0.05 -0.00 -0.04 3.95 3.95 1zsoA1 SER 33 HB3 0.02 0.00 -0.30 -0.04 3.93 3.61 1zsoA1 THR 34 H -0.18 -0.02 -0.36 -0.55 8.28 7.17 1zsoA1 THR 34 HA -0.08 0.27 0.89 -0.75 4.39 4.71 1zsoA1 THR 34 HB -0.07 0.01 0.11 -0.04 4.32 4.33 1zsoA1 THR 34 HG23 -0.03 -0.00 -0.13 -0.04 1.22 1.01 1zsoA1 SER 35 H -0.23 0.39 -0.13 -0.55 8.46 7.95 1zsoA1 SER 35 HA -0.12 0.16 0.60 -0.75 4.49 4.39 1zsoA1 SER 35 HB2 -0.12 -0.00 0.15 -0.04 3.95 3.93 1zsoA1 SER 35 HB3 -0.17 0.05 -0.36 -0.04 3.93 3.42 1zsoA1 SER 36 H -0.11 0.14 0.14 -0.55 8.46 8.08 1zsoA1 SER 36 HA -0.10 0.18 0.54 -0.75 4.49 4.36 1zsoA1 SER 36 HB2 -0.05 0.02 0.12 -0.04 3.95 4.01 1zsoA1 SER 36 HB3 -0.06 0.01 0.10 -0.04 3.93 3.94 1zsoA1 LEU 37 H -0.25 -0.05 -0.31 -0.55 8.37 7.22 1zsoA1 LEU 37 HA -0.07 0.05 0.39 -0.75 4.35 3.96 1zsoA1 LEU 37 HB2 -0.65 -0.09 0.05 -0.04 1.64 0.91 1zsoA1 LEU 37 HB3 -0.06 0.12 -0.00 -0.04 1.64 1.66 1zsoA1 LEU 37 HG -0.11 -0.12 0.03 -0.04 1.64 1.39 1zsoA1 LEU 37 HD13 0.07 0.02 -0.02 -0.04 0.93 0.96 1zsoA1 LEU 37 HD23 0.04 0.02 0.03 -0.04 0.89 0.94 1zsoA1 THR 38 H 0.07 0.20 0.29 -0.55 8.28 8.29 1zsoA1 THR 38 HA 0.09 0.17 1.13 -0.75 4.39 5.03 1zsoA1 THR 38 HB 0.12 0.10 0.16 -0.04 4.32 4.66 1zsoA1 THR 38 HG23 0.00 0.04 -0.14 -0.04 1.22 1.08 1zsoA1 ARG 39 H 0.33 0.70 0.26 -0.55 8.46 9.20 1zsoA1 ARG 39 HA 0.19 0.09 0.67 -0.75 4.34 4.54 1zsoA1 ARG 39 HB2 0.26 0.05 -0.19 -0.04 1.90 1.98 1zsoA1 ARG 39 HB3 0.22 -0.07 -0.00 -0.04 1.80 1.90 1zsoA1 ARG 39 HG2 0.10 -0.03 -0.10 -0.04 1.67 1.60 1zsoA1 ARG 39 HG3 0.11 0.14 -0.11 -0.04 1.67 1.76 1zsoA1 ARG 39 HD2 0.11 0.00 0.10 -0.04 3.22 3.39 1zsoA1 ARG 39 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 1zsoA1 ASP 40 H 0.10 0.19 0.15 -0.55 8.40 8.29 1zsoA1 ASP 40 HA 0.12 0.03 0.96 -0.75 4.63 4.98 1zsoA1 ASP 40 HB2 0.04 0.03 0.07 -0.04 2.71 2.81 1zsoA1 ASP 40 HB3 0.01 0.03 0.06 -0.04 2.70 2.75 1zsoA1 ASN 41 H 0.04 0.11 0.16 -0.55 8.53 8.29 1zsoA1 ASN 41 HA -0.08 0.04 0.27 -0.75 4.76 4.24 1zsoA1 ASN 41 HB2 -0.14 -0.07 -0.14 -0.04 2.88 2.48 1zsoA1 ASN 41 HB3 -0.05 0.11 -0.09 -0.04 2.79 2.72 1zsoA1 ASN 41 HD21 -0.11 -0.02 -0.01 -0.04 7.03 6.84 1zsoA1 ASN 41 HD22 -0.09 -0.01 -0.02 -0.04 7.74 7.59 1zsoA1 ILE 42 H 0.05 0.27 -0.07 -0.55 8.25 7.95 1zsoA1 ILE 42 HA 0.07 0.11 0.66 -0.75 4.18 4.27 1zsoA1 ILE 42 HB -0.45 0.00 -0.03 -0.04 1.89 1.37 1zsoA1 ILE 42 HG12 -0.06 0.02 -0.16 -0.04 1.49 1.25 1zsoA1 ILE 42 HG13 0.08 -0.14 -0.02 -0.04 1.21 1.09 1zsoA1 ILE 42 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.71 1zsoA1 ILE 42 HD13 -0.36 -0.01 -0.28 -0.04 0.88 0.19 1zsoA1 GLN 43 H 0.18 0.25 0.17 -0.55 8.47 8.52 1zsoA1 GLN 43 HA 0.02 0.41 0.95 -0.75 4.36 4.99 1zsoA1 GLN 43 HB2 0.07 -0.03 0.08 -0.04 2.15 2.23 1zsoA1 GLN 43 HB3 0.00 -0.04 -0.06 -0.04 2.02 1.88 1zsoA1 GLN 43 HG2 -0.07 0.01 -0.18 -0.04 2.40 2.12 1zsoA1 GLN 43 HG3 -0.01 0.12 -0.57 -0.04 2.39 1.89 1zsoA1 GLN 43 HE21 -0.06 -0.05 -0.03 -0.04 6.97 6.78 1zsoA1 GLN 43 HE22 -0.09 0.02 -0.07 -0.04 7.69 7.51 1zsoA1 PHE 44 H -0.10 0.58 0.31 -0.55 8.34 8.58 1zsoA1 PHE 44 HA 0.16 0.07 0.43 -0.75 4.62 4.53 1zsoA1 PHE 44 HB2 0.24 0.17 0.16 -0.04 3.15 3.67 1zsoA1 PHE 44 HB3 0.30 0.10 -0.02 -0.04 3.06 3.40 1zsoA1 PHE 44 HD2 0.18 0.07 -0.47 -0.04 7.28 7.02 1zsoA1 PHE 44 HE2 0.18 -0.04 -0.29 -0.04 7.38 7.19 1zsoA1 PHE 44 HZ -0.10 -0.02 -0.27 -0.04 7.32 6.89 1zsoA1 ARG 45 H 0.31 0.18 0.23 -0.55 8.46 8.62 1zsoA1 ARG 45 HA 0.33 0.31 0.92 -0.75 4.34 5.14 1zsoA1 ARG 45 HB2 0.14 -0.10 0.09 -0.04 1.90 1.99 1zsoA1 ARG 45 HB3 0.12 0.15 0.19 -0.04 1.80 2.23 1zsoA1 ARG 45 HG2 -0.02 0.31 -0.16 -0.04 1.67 1.75 1zsoA1 ARG 45 HG3 0.05 -0.14 -0.17 -0.04 1.67 1.37 1zsoA1 ARG 45 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.14 1zsoA1 ARG 45 HD3 0.02 0.02 0.03 -0.04 3.22 3.24 1zsoA1 LYS 46 H 0.32 0.30 0.18 -0.55 8.42 8.66 1zsoA1 LYS 46 HA 0.32 0.03 0.36 -0.75 4.32 4.29 1zsoA1 LYS 46 HB2 -0.38 0.01 0.11 -0.04 1.87 1.57 1zsoA1 LYS 46 HB3 -0.14 0.01 0.10 -0.04 1.79 1.72 1zsoA1 LYS 46 HG2 -0.02 0.05 0.07 -0.04 1.46 1.52 1zsoA1 LYS 46 HG3 -0.05 0.05 -0.25 -0.04 1.46 1.17 1zsoA1 LYS 46 HD2 -0.17 -0.03 -0.08 -0.04 1.69 1.37 1zsoA1 LYS 46 HD3 -0.87 -0.00 -0.06 -0.04 1.68 0.71 1zsoA1 LYS 46 HE2 -0.82 -0.00 -0.08 -0.04 2.99 2.05 1zsoA1 LYS 46 HE3 -0.10 0.05 -0.15 -0.04 2.99 2.76 1zsoA1 THR 47 H 0.14 0.03 -0.35 -0.55 8.28 7.55 1zsoA1 THR 47 HA 0.07 0.18 0.68 -0.75 4.39 4.57 1zsoA1 THR 47 HB 0.05 0.01 0.05 -0.04 4.32 4.39 1zsoA1 THR 47 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.19 1zsoA1 ASP 48 H 0.18 0.27 -0.16 -0.55 8.40 8.14 1zsoA1 ASP 48 HA 0.08 -0.02 0.56 -0.75 4.63 4.50 1zsoA1 ASP 48 HB2 0.20 0.10 0.29 -0.04 2.71 3.26 1zsoA1 ASP 48 HB3 0.11 0.04 0.08 -0.04 2.70 2.89 1zsoA1 ILE 49 H 0.04 0.14 0.16 -0.55 8.25 8.04 1zsoA1 ILE 49 HA 0.03 0.21 0.91 -0.75 4.18 4.57 1zsoA1 ILE 49 HB 0.02 -0.06 0.20 -0.04 1.89 2.00 1zsoA1 ILE 49 HG12 0.03 0.00 -0.09 -0.04 1.49 1.39 1zsoA1 ILE 49 HG13 0.04 0.23 -0.26 -0.04 1.21 1.17 1zsoA1 ILE 49 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 1zsoA1 ILE 49 HD13 0.02 -0.03 0.00 -0.04 0.88 0.83 1zsoA1 LEU 50 H -0.01 0.61 0.24 -0.55 8.37 8.66 1zsoA1 LEU 50 HA -0.03 0.11 0.83 -0.75 4.35 4.50 1zsoA1 LEU 50 HB2 -0.06 -0.06 -0.06 -0.04 1.64 1.41 1zsoA1 LEU 50 HB3 -0.08 0.03 -0.04 -0.04 1.64 1.51 1zsoA1 LEU 50 HG -0.02 0.14 -0.32 -0.04 1.64 1.40 1zsoA1 LEU 50 HD13 -0.13 -0.02 -0.19 -0.04 0.93 0.56 1zsoA1 LEU 50 HD23 -0.01 -0.00 -0.35 -0.04 0.89 0.50 1zsoA1 GLU 51 H -0.06 0.13 0.07 -0.55 8.60 8.19 1zsoA1 GLU 51 HA -0.05 0.15 0.60 -0.75 4.29 4.23 1zsoA1 GLU 51 HB2 -0.07 -0.05 0.11 -0.04 2.09 2.03 1zsoA1 GLU 51 HB3 -0.06 0.09 -0.06 -0.04 1.99 1.92 1zsoA1 GLU 51 HG2 -0.03 -0.06 -0.07 -0.04 2.34 2.14 1zsoA1 GLU 51 HG3 -0.04 -0.03 -0.01 -0.04 2.34 2.22 1zsoA1 ILE 52 H -0.06 0.49 0.23 -0.55 8.25 8.35 1zsoA1 ILE 52 HA -0.15 0.10 0.59 -0.75 4.18 3.97 1zsoA1 ILE 52 HB -0.04 0.02 -0.05 -0.04 1.89 1.77 1zsoA1 ILE 52 HG12 -0.04 0.01 -0.23 -0.04 1.49 1.18 1zsoA1 ILE 52 HG13 -0.05 -0.01 -0.22 -0.04 1.21 0.89 1zsoA1 ILE 52 HG23 -0.03 0.08 -0.20 -0.04 0.93 0.73 1zsoA1 ILE 52 HD13 -0.01 -0.03 -0.38 -0.04 0.88 0.42 1zsoA1 PRO 53 HA -0.11 -0.00 0.45 -0.51 4.44 4.27 1zsoA1 PRO 53 HB2 -0.11 0.02 -0.03 -0.04 2.28 2.13 1zsoA1 PRO 53 HB3 -0.14 -0.01 0.06 -0.04 2.02 1.89 1zsoA1 PRO 53 HG2 -0.80 0.01 0.02 -0.04 2.03 1.22 1zsoA1 PRO 53 HG3 -0.42 0.05 0.03 -0.04 2.03 1.65 1zsoA1 PRO 53 HD2 -0.25 0.08 0.14 -0.04 3.68 3.61 1zsoA1 PRO 53 HD3 -0.37 0.30 0.26 -0.04 3.65 3.80 1zsoA1 ASN 54 H -0.05 0.09 0.15 -0.55 8.53 8.18 1zsoA1 ASN 54 HA -0.02 -0.03 0.31 -0.75 4.76 4.27 1zsoA1 ASN 54 HB2 -0.01 0.20 -0.24 -0.04 2.88 2.80 1zsoA1 ASN 54 HB3 -0.00 -0.03 0.20 -0.04 2.79 2.92 1zsoA1 ASN 54 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.94 1zsoA1 ASN 54 HD22 0.00 0.07 -0.19 -0.04 7.74 7.58 1zsoA1 SER 55 H -0.03 0.34 -0.21 -0.55 8.46 8.01 1zsoA1 SER 55 HA -0.01 -0.03 0.32 -0.75 4.49 4.02 1zsoA1 SER 55 HB2 -0.01 0.11 0.20 -0.04 3.95 4.21 1zsoA1 SER 55 HB3 -0.02 0.15 -0.39 -0.04 3.93 3.63 1zsoA1 ARG 56 H -0.01 0.12 0.14 -0.55 8.46 8.16 1zsoA1 ARG 56 HA -0.02 0.12 0.56 -0.75 4.34 4.25 1zsoA1 ARG 56 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 1zsoA1 ARG 56 HB3 -0.01 -0.03 0.11 -0.04 1.80 1.83 1zsoA1 ARG 56 HG2 -0.01 -0.05 -0.07 -0.04 1.67 1.50 1zsoA1 ARG 56 HG3 -0.00 0.01 -0.25 -0.04 1.67 1.38 1zsoA1 ARG 56 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1zsoA1 ARG 56 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.15 1zsoA1 GLY 57 H -0.01 -0.06 -0.25 -0.55 8.43 7.56 1zsoA1 GLY 57 HA2 -0.00 0.04 0.41 -0.51 4.01 3.94 1zsoA1 GLY 57 HA3 -0.01 0.03 0.26 -0.51 4.01 3.78 1zsoA1 THR 58 H 0.00 0.12 0.22 -0.55 8.28 8.07 1zsoA1 THR 58 HA -0.02 0.24 0.95 -0.75 4.39 4.80 1zsoA1 THR 58 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 1zsoA1 THR 58 HG23 -0.01 -0.00 -0.19 -0.04 1.22 0.97 1zsoA1 ALA 59 H -0.02 0.54 0.36 -0.55 8.40 8.74 1zsoA1 ALA 59 HA -0.00 0.12 0.87 -0.75 4.34 4.58 1zsoA1 ALA 59 HB3 -0.04 0.03 -0.06 -0.04 1.41 1.29 1zsoA1 ASN 60 H -0.03 0.37 0.41 -0.55 8.53 8.73 1zsoA1 ASN 60 HA 0.07 0.25 0.69 -0.75 4.76 5.02 1zsoA1 ASN 60 HB2 -0.28 -0.03 -0.07 -0.04 2.88 2.47 1zsoA1 ASN 60 HB3 0.26 0.05 0.00 -0.04 2.79 3.06 1zsoA1 ASN 60 HD21 0.14 0.13 -0.02 -0.04 7.03 7.24 1zsoA1 ASN 60 HD22 0.12 0.42 -0.01 -0.04 7.74 8.22 1zsoA1 PHE 61 H -0.10 0.47 0.14 -0.55 8.34 8.29 1zsoA1 PHE 61 HA -0.10 0.22 0.28 -0.75 4.62 4.27 1zsoA1 PHE 61 HB2 -0.48 0.07 -0.16 -0.04 3.15 2.55 1zsoA1 PHE 61 HB3 -0.49 -0.10 -0.03 -0.04 3.06 2.39 1zsoA1 PHE 61 HD2 -0.02 0.01 -0.13 -0.04 7.28 7.10 1zsoA1 PHE 61 HE2 -0.07 -0.01 -0.12 -0.04 7.38 7.14 1zsoA1 PHE 61 HZ -0.11 -0.02 -0.08 -0.04 7.32 7.07 1zsoA1 ILE 63 HA -0.37 -0.09 0.24 -0.75 4.18 3.21 1zsoA1 ILE 63 HB -0.42 -0.04 -0.04 -0.04 1.89 1.35 1zsoA1 ILE 63 HG12 -0.69 0.03 -0.40 -0.04 1.49 0.39 1zsoA1 ILE 63 HG13 -0.38 -0.00 -0.04 -0.04 1.21 0.75 1zsoA1 ILE 63 HG23 -0.88 -0.02 -0.19 -0.04 0.93 -0.19 1zsoA1 ILE 63 HD13 -1.05 -0.01 -0.15 -0.04 0.88 -0.37 1zsoA1 LYS 64 H -0.31 0.13 0.08 -0.55 8.42 7.77 1zsoA1 LYS 64 HA -0.37 0.24 0.91 -0.75 4.32 4.35 1zsoA1 LYS 64 HB2 -0.81 -0.03 0.10 -0.04 1.87 1.09 1zsoA1 LYS 64 HB3 -0.28 -0.05 0.20 -0.04 1.79 1.62 1zsoA1 LYS 64 HG2 -0.20 0.18 -0.01 -0.04 1.46 1.39 1zsoA1 LYS 64 HG3 -0.36 0.16 0.13 -0.04 1.46 1.35 1zsoA1 LYS 64 HD2 -0.64 -0.10 -0.06 -0.04 1.69 0.84 1zsoA1 LYS 64 HD3 -0.68 -0.06 -0.03 -0.04 1.68 0.87 1zsoA1 LYS 64 HE2 -0.08 -0.07 -0.07 -0.04 2.99 2.73 1zsoA1 LYS 64 HE3 -0.11 -0.06 -0.04 -0.04 2.99 2.73 1zsoA1 TRP 65 H 0.10 0.21 0.05 -0.55 7.97 7.78 1zsoA1 TRP 65 HA -0.01 0.07 0.24 -0.75 4.62 4.17 1zsoA1 TRP 65 HB2 -0.00 0.00 0.07 -0.04 3.23 3.26 1zsoA1 TRP 65 HB3 0.00 -0.06 -0.04 -0.04 3.23 3.09 1zsoA1 TRP 65 HD1 0.01 0.03 0.02 -0.04 7.22 7.25 1zsoA1 TRP 65 HE1 0.05 0.22 -0.02 -0.04 10.20 10.41 1zsoA1 TRP 65 HE3 0.03 0.01 -0.08 -0.04 7.59 7.51 1zsoA1 TRP 65 HZ2 0.07 0.01 -0.41 -0.04 7.44 7.07 1zsoA1 TRP 65 HZ3 0.05 0.10 -0.48 -0.04 7.13 6.76 1zsoA1 TRP 65 HH2 0.07 -0.04 -0.42 -0.04 7.19 6.75 1zsoA1 THR 66 H 0.14 0.21 -0.05 -0.55 8.28 8.04 1zsoA1 THR 66 HA 0.10 0.21 0.79 -0.75 4.39 4.73 1zsoA1 THR 66 HB 0.08 -0.05 0.17 -0.04 4.32 4.48 1zsoA1 THR 66 HG23 0.10 0.02 -0.16 -0.04 1.22 1.14 1zsoA1 GLU 67 H 0.06 0.11 0.13 -0.55 8.60 8.35 1zsoA1 GLU 67 HA -0.00 0.22 0.56 -0.75 4.29 4.31 1zsoA1 GLU 67 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 1zsoA1 GLU 67 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 1zsoA1 GLU 67 HG2 0.05 -0.04 0.03 -0.04 2.34 2.33 1zsoA1 GLU 67 HG3 0.04 0.02 -0.14 -0.04 2.34 2.23 1zsoA1 TYR 68 H 0.17 -0.06 -0.24 -0.55 8.29 7.60 1zsoA1 TYR 68 HA 0.01 0.10 0.53 -0.75 4.56 4.45 1zsoA1 TYR 68 HB2 0.01 -0.06 0.04 -0.04 3.06 3.01 1zsoA1 TYR 68 HB3 0.01 -0.03 -0.04 -0.04 2.98 2.88 1zsoA1 TYR 68 HD2 0.02 -0.04 -0.17 -0.04 7.15 6.91 1zsoA1 TYR 68 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 1zsoA1 PRO 69 HA -0.11 0.08 0.20 -0.51 4.44 4.10 1zsoA1 PRO 69 HB2 -0.14 0.01 0.18 -0.04 2.28 2.29 1zsoA1 PRO 69 HB3 -0.14 0.03 0.13 -0.04 2.02 1.99 1zsoA1 PRO 69 HG2 -0.70 0.02 0.11 -0.04 2.03 1.42 1zsoA1 PRO 69 HG3 -0.34 0.01 0.11 -0.04 2.03 1.77 1zsoA1 PRO 69 HD2 -1.64 0.03 0.12 -0.04 3.68 2.14 1zsoA1 PRO 69 HD3 -0.32 0.16 0.25 -0.04 3.65 3.70 1zsoA1 LYS 70 H -0.12 0.47 0.34 -0.55 8.42 8.56 1zsoA1 LYS 70 HA 0.14 0.06 0.70 -0.75 4.32 4.46 1zsoA1 LYS 70 HB2 0.27 0.06 -0.31 -0.04 1.87 1.85 1zsoA1 LYS 70 HB3 0.31 -0.03 -0.15 -0.04 1.79 1.88 1zsoA1 LYS 70 HG2 0.16 0.04 -0.35 -0.04 1.46 1.27 1zsoA1 LYS 70 HG3 0.16 0.03 -0.02 -0.04 1.46 1.59 1zsoA1 LYS 70 HD2 0.26 -0.01 -0.10 -0.04 1.69 1.81 1zsoA1 LYS 70 HD3 0.20 -0.07 -0.11 -0.04 1.68 1.66 1zsoA1 LYS 70 HE2 0.12 -0.02 -0.09 -0.04 2.99 2.97 1zsoA1 LYS 70 HE3 0.11 0.03 -0.06 -0.04 2.99 3.03 1zsoA1 TYR 71 H 0.26 0.18 0.16 -0.55 8.29 8.34 1zsoA1 TYR 71 HA -0.03 0.21 0.94 -0.75 4.56 4.93 1zsoA1 TYR 71 HB2 -0.03 -0.04 0.06 -0.04 3.06 3.01 1zsoA1 TYR 71 HB3 -0.07 0.15 -0.08 -0.04 2.98 2.94 1zsoA1 TYR 71 HD2 -0.07 0.01 -0.16 -0.04 7.15 6.89 1zsoA1 TYR 71 HE2 -0.07 -0.03 -0.09 -0.04 6.85 6.62 1zsoA1 SER 72 H -0.03 0.89 0.45 -0.55 8.46 9.23 1zsoA1 SER 72 HA 0.11 0.16 0.95 -0.75 4.49 4.96 1zsoA1 SER 72 HB2 0.03 0.01 0.05 -0.04 3.95 4.00 1zsoA1 SER 72 HB3 0.25 -0.06 0.08 -0.04 3.93 4.16 1zsoA1 THR 73 H 0.09 0.47 0.37 -0.55 8.28 8.66 1zsoA1 THR 73 HA 0.02 0.40 1.28 -0.75 4.39 5.34 1zsoA1 THR 73 HB -0.00 -0.01 -0.07 -0.04 4.32 4.20 1zsoA1 THR 73 HG23 0.01 0.02 -0.42 -0.04 1.22 0.78 1zsoA1 ILE 74 H 0.03 0.67 0.24 -0.55 8.25 8.64 1zsoA1 ILE 74 HA -0.00 0.28 0.82 -0.75 4.18 4.53 1zsoA1 ILE 74 HB -0.33 -0.07 -0.02 -0.04 1.89 1.43 1zsoA1 ILE 74 HG12 -0.06 0.03 -0.19 -0.04 1.49 1.23 1zsoA1 ILE 74 HG13 0.10 -0.00 -0.41 -0.04 1.21 0.86 1zsoA1 ILE 74 HG23 -0.07 -0.02 -0.26 -0.04 0.93 0.54 1zsoA1 ILE 74 HD13 -0.27 -0.01 -0.24 -0.04 0.88 0.32 1zsoA1 ASN 75 H 0.04 0.64 0.24 -0.55 8.53 8.90 1zsoA1 ASN 75 HA 0.04 -0.00 0.81 -0.75 4.76 4.85 1zsoA1 ASN 75 HB2 0.02 0.03 0.13 -0.04 2.88 3.01 1zsoA1 ASN 75 HB3 0.03 0.11 -0.04 -0.04 2.79 2.84 1zsoA1 ASN 75 HD21 0.01 0.78 0.39 -0.04 7.03 8.17 1zsoA1 ASN 75 HD22 0.01 -0.09 0.00 -0.04 7.74 7.62 1zsoA1 PHE 76 H 0.31 0.13 0.08 -0.55 8.34 8.30 1zsoA1 PHE 76 HA -0.33 0.13 0.69 -0.75 4.62 4.36 1zsoA1 PHE 76 HB2 0.10 -0.04 0.09 -0.04 3.15 3.25 1zsoA1 PHE 76 HB3 0.06 0.06 0.15 -0.04 3.06 3.29 1zsoA1 PHE 76 HD2 -0.35 -0.03 -0.16 -0.04 7.28 6.70 1zsoA1 PHE 76 HE2 -0.06 -0.05 -0.08 -0.04 7.38 7.15 1zsoA1 PHE 76 HZ -0.04 -0.01 -0.04 -0.04 7.32 7.18 1zsoA1 VAL 77 H -1.03 0.81 0.36 -0.55 8.24 7.83 1zsoA1 VAL 77 HA -0.23 0.14 0.87 -0.75 4.13 4.15 1zsoA1 VAL 77 HB -0.45 -0.09 -0.15 -0.04 2.12 1.40 1zsoA1 VAL 77 HG13 -0.18 0.03 -0.18 -0.04 0.97 0.60 1zsoA1 VAL 77 HG23 -0.17 -0.01 -0.15 -0.04 0.95 0.59 1zsoA1 ASN 78 H -0.11 0.15 0.08 -0.55 8.53 8.10 1zsoA1 ASN 78 HA -0.13 0.06 0.69 -0.75 4.76 4.62 1zsoA1 ASN 78 HB2 0.01 -0.00 0.04 -0.04 2.88 2.88 1zsoA1 ASN 78 HB3 0.09 0.02 0.07 -0.04 2.79 2.94 1zsoA1 ASN 78 HD21 0.30 0.05 -0.04 -0.04 7.03 7.29 1zsoA1 ASN 78 HD22 0.43 0.00 -0.03 -0.04 7.74 8.10 1zsoA1 THR 79 H -0.09 0.24 0.23 -0.55 8.28 8.11 1zsoA1 THR 79 HA -0.08 0.14 0.65 -0.75 4.39 4.35 1zsoA1 THR 79 HB -0.08 -0.02 0.06 -0.04 4.32 4.24 1zsoA1 THR 79 HG23 -0.16 0.02 -0.22 -0.04 1.22 0.82 1zsoA1 LYS 80 H -0.04 0.13 0.10 -0.55 8.42 8.06 1zsoA1 LYS 80 HA -0.02 0.02 0.41 -0.75 4.32 3.99 1zsoA1 LYS 80 HB2 -0.01 0.01 0.08 -0.04 1.87 1.90 1zsoA1 LYS 80 HB3 -0.02 0.01 0.12 -0.04 1.79 1.86 1zsoA1 LYS 80 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.43 1zsoA1 LYS 80 HG3 -0.01 0.06 -0.11 -0.04 1.46 1.35 1zsoA1 LYS 80 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 1zsoA1 LYS 80 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 1zsoA1 LYS 80 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1zsoA1 LYS 80 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1zsoA1 ASN 81 H -0.01 0.07 0.17 -0.55 8.53 8.21 1zsoA1 ASN 81 HA -0.01 0.01 0.32 -0.75 4.76 4.33 1zsoA1 ASN 81 HB2 -0.01 -0.08 0.04 -0.04 2.88 2.79 1zsoA1 ASN 81 HB3 -0.01 0.10 0.06 -0.04 2.79 2.90 1zsoA1 ASN 81 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.90 1zsoA1 ASN 81 HD22 -0.03 -0.04 0.04 -0.04 7.74 7.68 1zsoA1 SER 82 H -0.02 0.22 -0.37 -0.55 8.46 7.75 1zsoA1 SER 82 HA -0.08 0.15 0.42 -0.75 4.49 4.22 1zsoA1 SER 82 HB2 -0.09 -0.00 0.15 -0.04 3.95 3.97 1zsoA1 SER 82 HB3 -0.07 -0.05 0.05 -0.04 3.93 3.81 1zsoA1 CYS 83 H -0.43 0.77 0.42 -0.55 8.50 8.72 1zsoA1 CYS 83 HA -1.70 -0.01 0.37 -0.75 4.58 2.49 1zsoA1 CYS 83 HB2 -0.00 0.19 -0.14 -0.04 2.97 2.98 1zsoA1 CYS 83 HB3 -0.06 -0.14 0.24 -0.04 2.97 2.96 1zsoA1 SER 84 H -0.20 0.34 -0.02 -0.55 8.46 8.03 1zsoA1 SER 84 HA 0.26 0.21 0.90 -0.75 4.49 5.11 1zsoA1 SER 84 HB2 0.02 0.05 -0.21 -0.04 3.95 3.77 1zsoA1 SER 84 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 1zsoA1 TYR 85 H 0.37 0.78 0.32 -0.55 8.29 9.21 1zsoA1 TYR 85 HA 0.14 0.15 0.83 -0.75 4.56 4.93 1zsoA1 TYR 85 HB2 0.30 0.01 -0.12 -0.04 3.06 3.22 1zsoA1 TYR 85 HB3 0.10 -0.08 0.12 -0.04 2.98 3.09 1zsoA1 TYR 85 HD2 0.05 -0.03 -0.15 -0.04 7.15 6.98 1zsoA1 TYR 85 HE2 -0.04 0.10 -0.03 -0.04 6.85 6.84 1zsoA1 GLU 86 H -0.29 0.18 0.12 -0.55 8.60 8.06 1zsoA1 GLU 86 HA -0.02 0.31 0.99 -0.75 4.29 4.82 1zsoA1 GLU 86 HB2 -0.08 -0.11 0.04 -0.04 2.09 1.89 1zsoA1 GLU 86 HB3 -0.04 0.10 0.17 -0.04 1.99 2.17 1zsoA1 GLU 86 HG2 -0.00 -0.15 -0.52 -0.04 2.34 1.62 1zsoA1 GLU 86 HG3 -0.04 0.06 -0.06 -0.04 2.34 2.26 1zsoA1 GLU 87 H -0.03 0.51 0.24 -0.55 8.60 8.78 1zsoA1 GLU 87 HA -0.03 0.05 0.41 -0.75 4.29 3.96 1zsoA1 GLU 87 HB2 -0.01 0.18 0.32 -0.04 2.09 2.54 1zsoA1 GLU 87 HB3 -0.02 -0.07 0.16 -0.04 1.99 2.01 1zsoA1 GLU 87 HG2 -0.02 -0.00 -0.10 -0.04 2.34 2.18 1zsoA1 GLU 87 HG3 -0.00 -0.01 0.10 -0.04 2.34 2.39 1zsoA1 VAL 88 H -0.06 0.05 -0.24 -0.55 8.24 7.44 1zsoA1 VAL 88 HA -0.04 0.09 0.38 -0.75 4.13 3.81 1zsoA1 VAL 88 HB -0.04 -0.02 0.09 -0.04 2.12 2.11 1zsoA1 VAL 88 HG13 -0.06 -0.00 -0.04 -0.04 0.97 0.82 1zsoA1 VAL 88 HG23 -0.03 0.01 0.01 -0.04 0.95 0.91 1zsoA1 ASN 89 H -0.18 0.32 -0.37 -0.55 8.53 7.76 1zsoA1 ASN 89 HA -0.09 0.21 0.80 -0.75 4.76 4.93 1zsoA1 ASN 89 HB2 -0.43 -0.04 0.10 -0.04 2.88 2.46 1zsoA1 ASN 89 HB3 -0.18 0.04 0.13 -0.04 2.79 2.74 1zsoA1 ASN 89 HD21 -0.03 -0.04 -0.10 -0.04 7.03 6.82 1zsoA1 ASN 89 HD22 -0.04 0.10 -0.05 -0.04 7.74 7.71 1zsoA1 ASN 90 H -0.09 0.39 -0.27 -0.55 8.53 8.03 1zsoA1 ASN 90 HA 0.02 -0.03 0.50 -0.75 4.76 4.50 1zsoA1 ASN 90 HB2 -0.01 0.13 0.23 -0.04 2.88 3.19 1zsoA1 ASN 90 HB3 -0.00 0.01 0.14 -0.04 2.79 2.89 1zsoA1 ASN 90 HD21 0.04 0.02 0.11 -0.04 7.03 7.16 1zsoA1 ASN 90 HD22 0.02 0.01 0.06 -0.04 7.74 7.79 1zsoA1 ASN 91 H 0.10 0.53 0.43 -0.55 8.53 9.04 1zsoA1 ASN 91 HA -0.01 -0.01 0.25 -0.75 4.76 4.23 1zsoA1 ASN 91 HB2 0.01 0.22 -0.17 -0.04 2.88 2.90 1zsoA1 ASN 91 HB3 0.00 -0.04 0.19 -0.04 2.79 2.90 1zsoA1 ASN 91 HD21 0.02 -0.04 0.00 -0.04 7.03 6.98 1zsoA1 ASN 91 HD22 0.02 0.05 -0.06 -0.04 7.74 7.70 1zsoA1 GLU 92 H 0.06 0.44 -0.20 -0.55 8.60 8.35 1zsoA1 GLU 92 HA 0.04 0.11 0.92 -0.75 4.29 4.60 1zsoA1 GLU 92 HB2 0.02 0.07 -0.01 -0.04 2.09 2.13 1zsoA1 GLU 92 HB3 0.09 -0.01 0.06 -0.04 1.99 2.09 1zsoA1 GLU 92 HG2 0.04 -0.05 -0.07 -0.04 2.34 2.22 1zsoA1 GLU 92 HG3 0.01 0.19 -0.32 -0.04 2.34 2.18 1zsoA1 TRP 93 H 0.29 0.07 0.13 -0.55 7.97 7.91 1zsoA1 TRP 93 HA 0.13 0.27 0.66 -0.75 4.62 4.92 1zsoA1 TRP 93 HB2 0.06 -0.04 0.13 -0.04 3.23 3.34 1zsoA1 TRP 93 HB3 0.07 -0.03 -0.05 -0.04 3.23 3.18 1zsoA1 TRP 93 HD1 0.04 -0.00 0.01 -0.04 7.22 7.22 1zsoA1 TRP 93 HE1 0.02 0.01 -0.07 -0.04 10.20 10.11 1zsoA1 TRP 93 HE3 0.07 -0.00 -0.25 -0.04 7.59 7.38 1zsoA1 TRP 93 HZ2 -0.01 0.01 -0.11 -0.04 7.44 7.29 1zsoA1 TRP 93 HZ3 0.07 0.08 -0.39 -0.04 7.13 6.85 1zsoA1 TRP 93 HH2 -0.02 -0.02 -0.28 -0.04 7.19 6.84 1zsoA1 ARG 94 H 0.40 0.58 0.39 -0.55 8.46 9.28 1zsoA1 ARG 94 HA 0.23 0.07 0.62 -0.75 4.34 4.51 1zsoA1 ARG 94 HB2 0.45 -0.04 0.03 -0.04 1.90 2.29 1zsoA1 ARG 94 HB3 0.20 0.06 0.08 -0.04 1.80 2.10 1zsoA1 ARG 94 HG2 0.17 0.12 -0.51 -0.04 1.67 1.41 1zsoA1 ARG 94 HG3 -0.08 -0.11 -0.01 -0.04 1.67 1.43 1zsoA1 ARG 94 HD2 0.12 0.18 0.23 -0.04 3.22 3.72 1zsoA1 ARG 94 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1zsoA1 ASP 95 H 0.17 0.13 0.12 -0.55 8.40 8.26 1zsoA1 ASP 95 HA 0.20 0.05 0.58 -0.75 4.63 4.70 1zsoA1 ASP 95 HB2 0.08 0.02 0.10 -0.04 2.71 2.87 1zsoA1 ASP 95 HB3 0.07 0.00 -0.06 -0.04 2.70 2.66 1zsoA1 PHE 96 H 0.29 0.69 0.52 -0.55 8.34 9.29 1zsoA1 PHE 96 HA 0.16 0.20 0.91 -0.75 4.62 5.13 1zsoA1 PHE 96 HB2 0.16 0.01 -0.05 -0.04 3.15 3.23 1zsoA1 PHE 96 HB3 0.16 0.05 0.02 -0.04 3.06 3.25 1zsoA1 PHE 96 HD2 0.28 0.06 -0.20 -0.04 7.28 7.39 1zsoA1 PHE 96 HE2 0.08 0.02 -0.25 -0.04 7.38 7.20 1zsoA1 PHE 96 HZ 0.16 -0.01 -0.30 -0.04 7.32 7.13 1zsoA1 ALA 97 H 0.21 0.40 0.38 -0.55 8.40 8.84 1zsoA1 ALA 97 HA -0.15 0.10 0.63 -0.75 4.34 4.16 1zsoA1 ALA 97 HB3 0.10 0.03 -0.02 -0.04 1.41 1.47 1zsoA1 SER 98 H -0.70 0.28 0.25 -0.55 8.46 7.74 1zsoA1 SER 98 HA -0.22 0.34 1.19 -0.75 4.49 5.04 1zsoA1 SER 98 HB2 -0.39 0.07 -0.00 -0.04 3.95 3.58 1zsoA1 SER 98 HB3 -0.24 -0.01 -0.03 -0.04 3.93 3.61 1zsoA1 PHE 99 H -0.10 0.52 0.31 -0.55 8.34 8.52 1zsoA1 PHE 99 HA -0.15 0.21 0.93 -0.75 4.62 4.85 1zsoA1 PHE 99 HB2 -0.14 -0.01 0.01 -0.04 3.15 2.98 1zsoA1 PHE 99 HB3 -0.12 0.02 -0.17 -0.04 3.06 2.75 1zsoA1 PHE 99 HD2 -0.04 0.05 -0.31 -0.04 7.28 6.94 1zsoA1 PHE 99 HE2 -0.26 -0.02 -0.20 -0.04 7.38 6.86 1zsoA1 PHE 99 HZ -1.94 -0.01 -0.16 -0.04 7.32 5.17 1zsoA1 GLU 100 H -0.02 0.59 0.27 -0.55 8.60 8.90 1zsoA1 GLU 100 HA -0.00 0.13 0.87 -0.75 4.29 4.53 1zsoA1 GLU 100 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.08 1zsoA1 GLU 100 HB3 -0.02 0.04 0.18 -0.04 1.99 2.15 1zsoA1 GLU 100 HG2 0.01 0.03 -0.32 -0.04 2.34 2.01 1zsoA1 GLU 100 HG3 -0.01 0.04 -0.05 -0.04 2.34 2.28 1zsoA1 CYS 101 H 0.01 0.31 0.20 -0.55 8.50 8.48 1zsoA1 CYS 101 HA 0.03 0.31 1.05 -0.75 4.58 5.21 1zsoA1 CYS 101 HB2 0.01 0.03 0.18 -0.04 2.97 3.15 1zsoA1 CYS 101 HB3 0.02 0.14 0.02 -0.04 2.97 3.12 1zsoA1 ARG 102 H 0.06 0.71 0.32 -0.55 8.46 9.00 1zsoA1 ARG 102 HA 0.05 0.17 0.99 -0.75 4.34 4.79 1zsoA1 ARG 102 HB2 0.05 -0.03 0.21 -0.04 1.90 2.09 1zsoA1 ARG 102 HB3 0.05 0.03 0.05 -0.04 1.80 1.89 1zsoA1 ARG 102 HG2 0.03 -0.04 -0.37 -0.04 1.67 1.25 1zsoA1 ARG 102 HG3 0.03 0.01 -0.09 -0.04 1.67 1.58 1zsoA1 ARG 102 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.16 1zsoA1 ARG 102 HD3 0.03 0.09 0.03 -0.04 3.22 3.32 1zsoA1 GLY 103 H 0.07 0.22 0.13 -0.55 8.43 8.31 1zsoA1 GLY 103 HA2 0.11 -0.01 0.34 -0.51 4.01 3.93 1zsoA1 GLY 103 HA3 0.19 0.17 0.67 -0.51 4.01 4.52 1zsoA1 ILE 104 H 0.12 0.23 -0.27 -0.55 8.25 7.78 1zsoA1 ILE 104 HA 0.32 0.24 0.82 -0.75 4.18 4.80 1zsoA1 ILE 104 HB 0.13 -0.01 -0.20 -0.04 1.89 1.77 1zsoA1 ILE 104 HG12 0.52 0.02 -0.27 -0.04 1.49 1.72 1zsoA1 ILE 104 HG13 0.34 -0.02 -0.59 -0.04 1.21 0.90 1zsoA1 ILE 104 HG23 0.11 -0.03 -0.45 -0.04 0.93 0.52 1zsoA1 ILE 104 HD13 0.19 0.01 -0.48 -0.04 0.88 0.57 1zsoA1 GLU 105 H 0.10 0.77 0.22 -0.55 8.60 9.15 1zsoA1 GLU 105 HA 0.01 0.11 0.69 -0.75 4.29 4.35 1zsoA1 GLU 105 HB2 0.00 0.00 -0.08 -0.04 2.09 1.98 1zsoA1 GLU 105 HB3 0.01 0.00 0.02 -0.04 1.99 1.99 1zsoA1 GLU 105 HG2 0.01 0.05 -0.31 -0.04 2.34 2.06 1zsoA1 GLU 105 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.29 1zsoA1 LEU 106 H -0.06 0.15 -0.01 -0.55 8.37 7.91 1zsoA1 LEU 106 HA -0.04 0.10 0.75 -0.75 4.35 4.41 1zsoA1 LEU 106 HB2 -0.14 -0.02 -0.03 -0.04 1.64 1.41 1zsoA1 LEU 106 HB3 -0.34 0.04 -0.17 -0.04 1.64 1.12 1zsoA1 LEU 106 HG -0.23 -0.00 -0.08 -0.04 1.64 1.29 1zsoA1 LEU 106 HD13 -0.99 -0.00 -0.19 -0.04 0.93 -0.29 1zsoA1 LEU 106 HD23 -0.43 0.00 -0.27 -0.04 0.89 0.15 1zsoA1 ILE 107 H 0.12 0.59 0.35 -0.55 8.25 8.76 1zsoA1 ILE 107 HA 0.07 0.13 0.46 -0.75 4.18 4.09 1zsoA1 ILE 107 HB 0.13 0.02 -0.07 -0.04 1.89 1.92 1zsoA1 ILE 107 HG12 0.07 0.02 -0.19 -0.04 1.49 1.35 1zsoA1 ILE 107 HG13 0.05 0.01 -0.17 -0.04 1.21 1.06 1zsoA1 ILE 107 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 1zsoA1 ILE 107 HD13 0.03 0.01 -0.32 -0.04 0.88 0.56 1zsoA1 ASP 108 H 0.23 0.34 0.31 -0.55 8.40 8.73 1zsoA1 ASP 108 HA 0.10 0.20 0.93 -0.75 4.63 5.10 1zsoA1 ASP 108 HB2 0.26 -0.19 0.10 -0.04 2.71 2.84 1zsoA1 ASP 108 HB3 -0.31 0.13 -0.00 -0.04 2.70 2.47 1zsoA1 PHE 109 H 0.15 0.19 0.10 -0.55 8.34 8.23 1zsoA1 PHE 109 HA -0.21 0.27 0.92 -0.75 4.62 4.84 1zsoA1 PHE 109 HB2 0.24 -0.02 -0.10 -0.04 3.15 3.23 1zsoA1 PHE 109 HB3 0.08 -0.01 -0.05 -0.04 3.06 3.03 1zsoA1 PHE 109 HD2 -0.58 0.04 -0.10 -0.04 7.28 6.61 1zsoA1 PHE 109 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.21 1zsoA1 PHE 109 HZ 0.12 -0.06 -0.13 -0.04 7.32 7.21 1zsoA1 PHE 110 H -0.83 0.54 0.14 -0.55 8.34 7.64 1zsoA1 PHE 110 HA -0.57 0.21 0.81 -0.75 4.62 4.31 1zsoA1 PHE 110 HB2 -0.35 -0.06 0.02 -0.04 3.15 2.72 1zsoA1 PHE 110 HB3 -0.27 0.07 -0.01 -0.04 3.06 2.81 1zsoA1 PHE 110 HD2 -0.09 0.05 -0.25 -0.04 7.28 6.94 1zsoA1 PHE 110 HE2 0.05 -0.07 -0.13 -0.04 7.38 7.19 1zsoA1 PHE 110 HZ 0.05 -0.02 -0.08 -0.04 7.32 7.23 1zsoA1 PRO 111 HA -0.29 -0.02 0.54 -0.51 4.44 4.16 1zsoA1 PRO 111 HB2 0.09 0.00 -0.23 -0.04 2.28 2.11 1zsoA1 PRO 111 HB3 0.08 -0.02 0.00 -0.04 2.02 2.05 1zsoA1 PRO 111 HG2 -0.19 0.14 0.02 -0.04 2.03 1.96 1zsoA1 PRO 111 HG3 -0.41 0.03 -0.04 -0.04 2.03 1.58 1zsoA1 PRO 111 HD2 -0.78 0.16 0.16 -0.04 3.68 3.17 1zsoA1 PRO 111 HD3 -1.64 0.09 -0.09 -0.04 3.65 1.97 1zsoA1 SER 112 H -0.18 0.03 0.15 -0.55 8.46 7.91 1zsoA1 SER 112 HA -0.19 0.24 0.75 -0.75 4.49 4.53 1zsoA1 SER 112 HB2 -0.38 -0.10 0.21 -0.04 3.95 3.64 1zsoA1 SER 112 HB3 -0.50 0.25 0.11 -0.04 3.93 3.75 1zsoA1 ASN 113 H -0.20 0.19 0.12 -0.55 8.53 8.09 1zsoA1 ASN 113 HA 0.02 0.21 1.18 -0.75 4.76 5.41 1zsoA1 ASN 113 HB2 -0.02 0.08 0.11 -0.04 2.88 3.01 1zsoA1 ASN 113 HB3 -0.00 -0.07 0.07 -0.04 2.79 2.76 1zsoA1 ASN 113 HD21 -0.07 0.08 -0.02 -0.04 7.03 6.99 1zsoA1 ASN 113 HD22 -0.04 -0.06 -0.13 -0.04 7.74 7.47 1zsoA1 ASN 114 H -0.27 0.03 -0.14 -0.55 8.53 7.61 1zsoA1 ASN 114 HA -0.06 0.23 0.85 -0.75 4.76 5.02 1zsoA1 ASN 114 HB2 -0.08 -0.03 0.15 -0.04 2.88 2.87 1zsoA1 ASN 114 HB3 -0.11 0.08 -0.08 -0.04 2.79 2.63 1zsoA1 ASN 114 HD21 -0.22 0.54 -0.35 -0.04 7.03 6.96 1zsoA1 ASN 114 HD22 -0.11 -0.06 -0.16 -0.04 7.74 7.37 1zsoA1 PHE 115 H -0.00 0.31 -0.14 -0.55 8.34 7.95 1zsoA1 PHE 115 HA -0.17 0.10 0.76 -0.75 4.62 4.56 1zsoA1 PHE 115 HB2 -0.28 0.09 -0.05 -0.04 3.15 2.87 1zsoA1 PHE 115 HB3 -0.30 0.09 -0.00 -0.04 3.06 2.81 1zsoA1 PHE 115 HD2 -0.16 0.14 -0.07 -0.04 7.28 7.15 1zsoA1 PHE 115 HE2 -0.29 0.01 -0.11 -0.04 7.38 6.95 1zsoA1 PHE 115 HZ -0.13 0.01 -0.07 -0.04 7.32 7.09 1zsoA1 ILE 116 H -0.24 0.86 0.40 -0.55 8.25 8.73 1zsoA1 ILE 116 HA -0.37 0.28 0.96 -0.75 4.18 4.30 1zsoA1 ILE 116 HB -1.89 -0.05 -0.10 -0.04 1.89 -0.20 1zsoA1 ILE 116 HG12 -0.21 0.04 -0.28 -0.04 1.49 0.99 1zsoA1 ILE 116 HG13 -0.43 -0.01 -0.10 -0.04 1.21 0.62 1zsoA1 ILE 116 HG23 -0.62 0.01 -0.09 -0.04 0.93 0.19 1zsoA1 ILE 116 HD13 -0.15 -0.01 -0.10 -0.04 0.88 0.58 1zsoA1 VAL 117 H -0.24 0.52 0.32 -0.55 8.24 8.29 1zsoA1 VAL 117 HA 0.01 0.30 0.97 -0.75 4.13 4.65 1zsoA1 VAL 117 HB -0.34 -0.05 0.03 -0.04 2.12 1.73 1zsoA1 VAL 117 HG13 0.08 -0.01 -0.32 -0.04 0.97 0.69 1zsoA1 VAL 117 HG23 -0.62 -0.01 -0.22 -0.04 0.95 0.07 1zsoA1 GLU 118 H 0.21 0.67 0.29 -0.55 8.60 9.22 1zsoA1 GLU 118 HA 0.16 0.35 0.94 -0.75 4.29 4.98 1zsoA1 GLU 118 HB2 0.15 -0.01 -0.01 -0.04 2.09 2.18 1zsoA1 GLU 118 HB3 0.07 -0.11 0.11 -0.04 1.99 2.01 1zsoA1 GLU 118 HG2 0.05 0.14 -0.18 -0.04 2.34 2.31 1zsoA1 GLU 118 HG3 0.05 0.09 -0.24 -0.04 2.34 2.20 1zsoA1 ASP 119 H 0.22 0.71 0.18 -0.55 8.40 8.96 1zsoA1 ASP 119 HA 0.12 0.14 0.84 -0.75 4.63 4.98 1zsoA1 ASP 119 HB2 0.12 0.28 0.27 -0.04 2.71 3.34 1zsoA1 ASP 119 HB3 0.37 0.02 0.03 -0.04 2.70 3.08 1zsoA1 THR 120 H 0.04 0.56 0.12 -0.55 8.28 8.45 1zsoA1 THR 120 HA 0.00 0.10 0.35 -0.75 4.39 4.08 1zsoA1 THR 120 HB -0.02 0.05 0.04 -0.04 4.32 4.35 1zsoA1 THR 120 HG23 0.01 -0.02 -0.37 -0.04 1.22 0.81 1zsoA1 LYS 121 H -0.02 0.00 -0.38 -0.55 8.42 7.46 1zsoA1 LYS 121 HA -0.16 0.29 0.89 -0.75 4.32 4.59 1zsoA1 LYS 121 HB2 -0.17 -0.10 0.03 -0.04 1.87 1.59 1zsoA1 LYS 121 HB3 -0.64 0.03 0.16 -0.04 1.79 1.30 1zsoA1 LYS 121 HG2 -0.17 -0.04 -0.11 -0.04 1.46 1.10 1zsoA1 LYS 121 HG3 -0.49 0.01 -0.01 -0.04 1.46 0.92 1zsoA1 LYS 121 HD2 -0.54 -0.00 0.02 -0.04 1.69 1.13 1zsoA1 LYS 121 HD3 -0.20 0.10 -0.08 -0.04 1.68 1.46 1zsoA1 LYS 121 HE2 -0.09 -0.00 -0.05 -0.04 2.99 2.80 1zsoA1 LYS 121 HE3 -0.11 0.04 -0.00 -0.04 2.99 2.88 1zsoA1 GLY 122 H -0.01 0.46 -0.38 -0.55 8.43 7.96 1zsoA1 GLY 122 HA2 0.00 0.04 0.25 -0.51 4.01 3.79 1zsoA1 GLY 122 HA3 -0.01 0.14 0.42 -0.51 4.01 4.05 1zsoA1 LYS 123 H 0.03 -0.05 -0.38 -0.55 8.42 7.46 1zsoA1 LYS 123 HA -0.04 0.15 0.55 -0.75 4.32 4.22 1zsoA1 LYS 123 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 1zsoA1 LYS 123 HB3 0.02 -0.09 -0.00 -0.04 1.79 1.68 1zsoA1 LYS 123 HG2 -0.49 0.16 -0.08 -0.04 1.46 1.01 1zsoA1 LYS 123 HG3 -0.13 0.02 0.07 -0.04 1.46 1.38 1zsoA1 LYS 123 HD2 -0.02 -0.09 0.04 -0.04 1.69 1.58 1zsoA1 LYS 123 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.50 1zsoA1 LYS 123 HE2 -0.72 0.09 -0.04 -0.04 2.99 2.28 1zsoA1 LYS 123 HE3 -0.14 0.01 0.05 -0.04 2.99 2.87 1zsoA1 LEU 124 H -0.15 0.17 0.24 -0.55 8.37 8.08 1zsoA1 LEU 124 HA -0.03 0.37 1.09 -0.75 4.35 5.02 1zsoA1 LEU 124 HB2 -0.07 -0.04 0.11 -0.04 1.64 1.60 1zsoA1 LEU 124 HB3 -0.40 -0.00 -0.05 -0.04 1.64 1.15 1zsoA1 LEU 124 HG 0.01 0.06 -0.08 -0.04 1.64 1.59 1zsoA1 LEU 124 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.97 1zsoA1 LEU 124 HD23 0.11 0.01 -0.07 -0.04 0.89 0.90 1zsoA1 TYR 125 H -0.00 0.64 0.34 -0.55 8.29 8.72 1zsoA1 TYR 125 HA 0.04 0.12 0.87 -0.75 4.56 4.84 1zsoA1 TYR 125 HB2 -0.07 -0.08 0.09 -0.04 3.06 2.96 1zsoA1 TYR 125 HB3 0.27 0.10 -0.02 -0.04 2.98 3.29 1zsoA1 TYR 125 HD2 0.18 0.10 -0.11 -0.04 7.15 7.29 1zsoA1 TYR 125 HE2 0.12 -0.01 -0.13 -0.04 6.85 6.78 1zsoA1 TYR 126 H 0.20 0.14 0.12 -0.55 8.29 8.20 1zsoA1 TYR 126 HA -0.06 0.17 0.87 -0.75 4.56 4.79 1zsoA1 TYR 126 HB2 0.01 0.03 0.06 -0.04 3.06 3.12 1zsoA1 TYR 126 HB3 -0.02 -0.03 0.11 -0.04 2.98 3.00 1zsoA1 TYR 126 HD2 -0.03 0.02 -0.03 -0.04 7.15 7.06 1zsoA1 TYR 126 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.74 1zsoA1 ASP 127 H 0.11 0.09 0.12 -0.55 8.40 8.17 1zsoA1 ASP 127 HA 0.00 0.05 0.44 -0.75 4.63 4.37 1zsoA1 ASP 127 HB2 0.09 0.07 0.09 -0.04 2.71 2.92 1zsoA1 ASP 127 HB3 0.03 0.04 0.21 -0.04 2.70 2.94 1zsoA1 VAL 128 H -0.10 0.62 -0.25 -0.55 8.24 7.96 1zsoA1 VAL 128 HA -0.22 0.06 0.49 -0.75 4.13 3.71 1zsoA1 VAL 128 HB -0.35 -0.05 -0.39 -0.04 2.12 1.30 1zsoA1 VAL 128 HG13 -1.34 -0.02 -0.37 -0.04 0.97 -0.80 1zsoA1 VAL 128 HG23 -0.73 0.00 -0.34 -0.04 0.95 -0.15 1zsoA1 ASN 129 H 0.10 0.22 0.19 -0.55 8.53 8.49 1zsoA1 ASN 129 HA 0.05 0.03 0.83 -0.75 4.76 4.92 1zsoA1 ASN 129 HB2 0.07 0.16 0.12 -0.04 2.88 3.19 1zsoA1 ASN 129 HB3 0.13 0.03 0.23 -0.04 2.79 3.14 1zsoA1 ASN 129 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 1zsoA1 ASN 129 HD22 0.04 0.05 0.03 -0.04 7.74 7.83 1zsoA1 LEU 130 H 0.12 0.46 0.21 -0.55 8.37 8.62 1zsoA1 LEU 130 HA 0.02 0.21 0.73 -0.75 4.35 4.56 1zsoA1 LEU 130 HB2 -0.11 0.07 -0.05 -0.04 1.64 1.51 1zsoA1 LEU 130 HB3 -0.17 -0.01 0.04 -0.04 1.64 1.45 1zsoA1 LEU 130 HG -0.19 -0.03 -0.66 -0.04 1.64 0.72 1zsoA1 LEU 130 HD13 -0.81 0.00 -0.20 -0.04 0.93 -0.12 1zsoA1 LEU 130 HD23 -0.09 0.01 -0.32 -0.04 0.89 0.45 1zsoA1 SER 131 H 0.03 0.07 -0.15 -0.55 8.46 7.87 1zsoA1 SER 131 HA -0.02 0.28 0.39 -0.75 4.49 4.38 1zsoA1 SER 131 HB2 -0.03 0.06 0.10 -0.04 3.95 4.04 1zsoA1 SER 131 HB3 -0.04 -0.07 -0.03 -0.04 3.93 3.75 1zsoA1 ASP 132 H 0.04 0.05 -0.51 -0.55 8.40 7.43 1zsoA1 ASP 132 HA 0.05 0.21 0.74 -0.75 4.63 4.88 1zsoA1 ASP 132 HB2 0.04 0.01 0.16 -0.04 2.71 2.88 1zsoA1 ASP 132 HB3 0.03 -0.01 -0.02 -0.04 2.70 2.66 1zsoA1 GLN 133 H 0.04 0.52 -0.39 -0.55 8.47 8.09 1zsoA1 GLN 133 HA 0.03 0.10 0.32 -0.75 4.36 4.05 1zsoA1 GLN 133 HB2 0.05 0.15 -0.28 -0.04 2.15 2.03 1zsoA1 GLN 133 HB3 0.04 -0.11 0.21 -0.04 2.02 2.11 1zsoA1 GLN 133 HG2 0.12 0.24 0.02 -0.04 2.40 2.74 1zsoA1 GLN 133 HG3 0.21 0.04 -0.04 -0.04 2.39 2.56 1zsoA1 GLN 133 HE21 0.11 -0.02 -0.02 -0.04 6.97 6.99 1zsoA1 GLN 133 HE22 0.11 0.07 -0.24 -0.04 7.69 7.58 1zsoA1 ASN 134 H 0.06 0.22 -0.27 -0.55 8.53 7.99 1zsoA1 ASN 134 HA 0.04 0.30 0.95 -0.75 4.76 5.30 1zsoA1 ASN 134 HB2 0.08 0.00 -0.01 -0.04 2.88 2.91 1zsoA1 ASN 134 HB3 0.14 -0.01 0.12 -0.04 2.79 3.00 1zsoA1 ASN 134 HD21 0.05 -0.02 -0.02 -0.04 7.03 7.00 1zsoA1 ASN 134 HD22 0.05 0.27 -0.00 -0.04 7.74 8.02 1zsoA1 TRP 135 H 0.04 0.65 0.38 -0.55 7.97 8.49 1zsoA1 TRP 135 HA -0.06 0.12 0.73 -0.75 4.62 4.65 1zsoA1 TRP 135 HB2 -0.09 0.21 -0.21 -0.04 3.23 3.09 1zsoA1 TRP 135 HB3 -0.18 -0.08 -0.08 -0.04 3.23 2.85 1zsoA1 TRP 135 HD1 -0.03 0.02 0.11 -0.04 7.22 7.27 1zsoA1 TRP 135 HE1 -0.02 0.05 -0.06 -0.04 10.20 10.13 1zsoA1 TRP 135 HE3 -0.24 -0.11 -0.31 -0.04 7.59 6.89 1zsoA1 TRP 135 HZ2 -0.28 -0.00 -0.18 -0.04 7.44 6.94 1zsoA1 TRP 135 HZ3 -0.28 -0.03 -0.38 -0.04 7.13 6.40 1zsoA1 TRP 135 HH2 -0.97 -0.04 -0.24 -0.04 7.19 5.90 1zsoA1 CYS 136 H -0.78 0.32 0.27 -0.55 8.50 7.76 1zsoA1 CYS 136 HA -1.14 0.17 0.58 -0.75 4.58 3.43 1zsoA1 CYS 136 HB2 -0.30 0.14 0.24 -0.04 2.97 3.01 1zsoA1 CYS 136 HB3 -0.18 -0.01 0.03 -0.04 2.97 2.77 1zsoA1 ASP 137 H -0.77 0.69 0.36 -0.55 8.40 8.13 1zsoA1 ASP 137 HA -0.31 0.11 0.50 -0.75 4.63 4.18 1zsoA1 ASP 137 HB2 -0.83 0.05 -0.28 -0.04 2.71 1.62 1zsoA1 ASP 137 HB3 -0.62 -0.03 -0.04 -0.04 2.70 1.97 1zsoA1 TYR 138 H 0.13 0.28 0.17 -0.55 8.29 8.32 1zsoA1 TYR 138 HA -0.03 0.14 0.89 -0.75 4.56 4.80 1zsoA1 TYR 138 HB2 -0.06 0.07 -0.31 -0.04 3.06 2.73 1zsoA1 TYR 138 HB3 0.00 -0.03 -0.02 -0.04 2.98 2.89 1zsoA1 TYR 138 HD2 0.00 -0.03 -0.15 -0.04 7.15 6.93 1zsoA1 TYR 138 HE2 0.01 0.06 -0.24 -0.04 6.85 6.64 1zsoA1 ASN 139 H -0.47 0.31 0.09 -0.55 8.53 7.92 1zsoA1 ASN 139 HA 0.07 0.15 0.93 -0.75 4.76 5.15 1zsoA1 ASN 139 HB2 0.08 0.04 0.02 -0.04 2.88 2.97 1zsoA1 ASN 139 HB3 -0.09 0.08 0.11 -0.04 2.79 2.85 1zsoA1 ASN 139 HD21 0.15 0.08 -0.03 -0.04 7.03 7.18 1zsoA1 ASN 139 HD22 0.12 -0.03 -0.03 -0.04 7.74 7.76 1zsoA1 GLU 140 H 0.06 0.24 0.09 -0.55 8.60 8.45 1zsoA1 GLU 140 HA 0.20 0.12 0.27 -0.75 4.29 4.13 1zsoA1 GLU 140 HB2 0.07 -0.04 0.13 -0.04 2.09 2.21 1zsoA1 GLU 140 HB3 0.09 0.07 -0.02 -0.04 1.99 2.10 1zsoA1 GLU 140 HG2 0.22 0.04 -0.01 -0.04 2.34 2.55 1zsoA1 GLU 140 HG3 0.25 -0.00 -0.02 -0.04 2.34 2.53 1zsoA1 GLU 141 H -0.01 0.06 -0.02 -0.55 8.60 8.08 1zsoA1 GLU 141 HA -0.10 0.11 0.39 -0.75 4.29 3.94 1zsoA1 GLU 141 HB2 -0.08 0.01 0.10 -0.04 2.09 2.08 1zsoA1 GLU 141 HB3 -0.08 -0.08 0.08 -0.04 1.99 1.87 1zsoA1 GLU 141 HG2 -0.22 0.01 -0.02 -0.04 2.34 2.07 1zsoA1 GLU 141 HG3 -1.05 0.04 -0.24 -0.04 2.34 1.05 1zsoA1 HIS 142 H -0.01 -0.00 -0.47 -0.55 8.41 7.38 1zsoA1 HIS 142 HA -0.02 0.22 0.65 -0.75 4.63 4.73 1zsoA1 HIS 142 HB2 -0.06 -0.07 -0.01 -0.04 3.26 3.09 1zsoA1 HIS 142 HB3 -0.03 0.05 0.11 -0.04 3.20 3.28 1zsoA1 HIS 142 HD2 -0.01 -0.10 -0.05 -0.04 6.97 6.77 1zsoA1 HIS 142 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 1zsoA1 GLU 143 H -0.06 0.15 -0.42 -0.55 8.60 7.72 1zsoA1 GLU 143 HA -0.02 0.02 0.22 -0.75 4.29 3.76 1zsoA1 GLU 143 HB2 0.04 0.13 -0.15 -0.04 2.09 2.07 1zsoA1 GLU 143 HB3 0.11 -0.04 0.09 -0.04 1.99 2.12 1zsoA1 GLU 143 HG2 0.10 0.06 0.01 -0.04 2.34 2.46 1zsoA1 GLU 143 HG3 0.03 0.04 -0.20 -0.04 2.34 2.17 1zsoA1 CYS 145 HA 0.12 -0.06 0.38 -0.75 4.58 4.27 1zsoA1 CYS 145 HB2 0.07 -0.03 0.05 -0.04 2.97 3.02 1zsoA1 CYS 145 HB3 0.07 0.01 -0.07 -0.04 2.97 2.94 1zsoA1 VAL 146 H -0.10 0.50 0.21 -0.55 8.24 8.31 1zsoA1 VAL 146 HA -0.02 0.33 0.80 -0.75 4.13 4.48 1zsoA1 VAL 146 HB -0.27 -0.12 -0.15 -0.04 2.12 1.53 1zsoA1 VAL 146 HG13 0.01 0.00 -0.23 -0.04 0.97 0.72 1zsoA1 VAL 146 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 1zsoA1 GLY 147 H -0.03 0.57 0.33 -0.55 8.43 8.75 1zsoA1 GLY 147 HA2 -0.25 0.10 0.54 -0.51 4.01 3.89 1zsoA1 GLY 147 HA3 -0.45 0.06 0.46 -0.51 4.01 3.57 1zsoA1 ILE 148 H -0.26 0.78 0.32 -0.55 8.25 8.55 1zsoA1 ILE 148 HA -0.23 0.26 0.86 -0.75 4.18 4.32 1zsoA1 ILE 148 HB -0.02 -0.06 0.08 -0.04 1.89 1.85 1zsoA1 ILE 148 HG12 -0.07 0.03 -0.12 -0.04 1.49 1.29 1zsoA1 ILE 148 HG13 0.08 -0.10 -0.61 -0.04 1.21 0.54 1zsoA1 ILE 148 HG23 -0.19 -0.00 -0.19 -0.04 0.93 0.50 1zsoA1 ILE 148 HD13 -0.28 -0.01 -0.18 -0.04 0.88 0.38 1zsoA1 TYR 149 H -0.09 0.72 0.30 -0.55 8.29 8.67 1zsoA1 TYR 149 HA -0.00 0.15 1.16 -0.75 4.56 5.11 1zsoA1 TYR 149 HB2 -0.02 -0.00 0.02 -0.04 3.06 3.02 1zsoA1 TYR 149 HB3 -0.02 0.01 0.03 -0.04 2.98 2.96 1zsoA1 TYR 149 HD2 -0.01 0.03 -0.13 -0.04 7.15 7.00 1zsoA1 TYR 149 HE2 -0.04 0.00 -0.16 -0.04 6.85 6.62 1zsoA1 ASN 150 H 0.09 0.17 0.25 -0.55 8.53 8.50 1zsoA1 ASN 150 HA 0.01 0.08 0.39 -0.75 4.76 4.50 1zsoA1 ASN 150 HB2 0.03 -0.05 0.01 -0.04 2.88 2.82 1zsoA1 ASN 150 HB3 0.01 0.06 0.04 -0.04 2.79 2.86 1zsoA1 ASN 150 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1zsoA1 ASN 150 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.68 1zsoA1 LEU 151 H -0.03 0.48 0.05 -0.55 8.37 8.32 1zsoA1 LEU 151 HA -0.17 0.11 0.65 -0.75 4.35 4.18 1zsoA1 LEU 151 HB2 -0.15 -0.07 -0.00 -0.04 1.64 1.38 1zsoA1 LEU 151 HB3 -0.01 -0.05 0.14 -0.04 1.64 1.68 1zsoA1 LEU 151 HG 0.13 0.07 -0.30 -0.04 1.64 1.49 1zsoA1 LEU 151 HD13 -0.33 -0.00 -0.06 -0.04 0.93 0.50 1zsoA1 LEU 151 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.62 1zsoA1 GLU 152 H -0.25 0.72 0.52 -0.55 8.60 9.04 1zsoA1 GLU 152 HA -0.21 0.17 0.86 -0.75 4.29 4.36 1zsoA1 GLU 152 HB2 -0.49 -0.02 0.08 -0.04 2.09 1.62 1zsoA1 GLU 152 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.93 1zsoA1 GLU 152 HG2 -0.06 -0.03 0.02 -0.04 2.34 2.23 1zsoA1 GLU 152 HG3 -0.12 0.20 -0.28 -0.04 2.34 2.10 1zsoA1 TYR 153 H -0.04 0.33 0.25 -0.55 8.29 8.27 1zsoA1 TYR 153 HA 0.36 0.26 0.95 -0.75 4.56 5.38 1zsoA1 TYR 153 HB2 0.34 -0.00 0.04 -0.04 3.06 3.39 1zsoA1 TYR 153 HB3 0.14 0.03 -0.17 -0.04 2.98 2.94 1zsoA1 TYR 153 HD2 0.11 -0.04 -0.33 -0.04 7.15 6.85 1zsoA1 TYR 153 HE2 -0.10 0.06 0.00 -0.04 6.85 6.77 1zsoA1 GLU 154 H 0.43 0.63 0.43 -0.55 8.60 9.54 1zsoA1 GLU 154 HA 0.22 0.10 0.63 -0.75 4.29 4.49 1zsoA1 GLU 154 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 1zsoA1 GLU 154 HB3 0.04 0.07 -0.23 -0.04 1.99 1.83 1zsoA1 GLU 154 HG2 0.08 -0.03 -0.07 -0.04 2.34 2.28 1zsoA1 GLU 154 HG3 0.02 0.01 -0.33 -0.04 2.34 2.00 1zsoA1 VAL 155 H 0.13 0.36 0.20 -0.55 8.24 8.38 1zsoA1 VAL 155 HA 0.13 0.32 0.87 -0.75 4.13 4.69 1zsoA1 VAL 155 HB 0.27 -0.02 -0.16 -0.04 2.12 2.16 1zsoA1 VAL 155 HG13 0.25 0.01 -0.33 -0.04 0.97 0.86 1zsoA1 VAL 155 HG23 0.08 -0.00 -0.29 -0.04 0.95 0.69 1zsoA1 ASN 156 H 0.06 0.50 0.16 -0.55 8.53 8.70 1zsoA1 ASN 156 HA 0.02 0.19 0.14 -0.75 4.76 4.35 1zsoA1 ASN 156 HB2 -0.00 -0.00 0.13 -0.04 2.88 2.96 1zsoA1 ASN 156 HB3 0.01 0.22 0.28 -0.04 2.79 3.26 1zsoA1 ASN 156 HD21 -0.07 -0.03 -0.17 -0.04 7.03 6.72 1zsoA1 ASN 156 HD22 -0.01 0.14 -0.21 -0.04 7.74 7.61