============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 3 0.840 5.882 7.920 8.365 -99.200 -91.000 TRP 13 1.040 4.961 8.630 -19.388 -99.200 -91.000 TRP6 13 1.020 6.652 7.063 -19.920 -99.200 -91.000 HIS 29 0.900 -0.811 4.962 -0.711 -99.200 -91.000 PHE 33 1.000 4.352 15.366 -5.238 -99.200 -91.000 TRP 37 1.040 8.792 14.257 -9.944 -99.200 -91.000 TRP6 37 1.020 9.068 12.903 -11.867 -99.200 -91.000 HIS 60 0.900 -15.954 10.796 7.902 -99.200 -91.000 PHE 62 1.000 -13.319 0.791 2.613 -99.200 -91.000 TRP 72 1.040 3.844 -19.781 7.115 -99.200 -91.000 TRP6 72 1.020 3.297 -21.091 5.227 -99.200 -91.000 TYR 88 0.840 -1.167 -3.020 3.168 -99.200 -91.000 PHE 92 1.000 -4.781 -8.165 12.523 -99.200 -91.000 TRP 96 1.040 -5.688 -14.314 10.708 -99.200 -91.000 TRP6 96 1.020 -4.512 -16.011 9.547 -99.200 -91.000 TYR 111 0.840 -7.012 1.999 4.490 -99.200 -91.000 PHE 113 1.000 -12.410 7.716 5.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zhsA1 ALA 1 HA 0.05 -0.06 0.24 -0.75 4.34 3.82 1zhsA1 ALA 1 HB3 0.05 -0.01 0.05 -0.04 1.41 1.46 1zhsA1 SER 2 H 0.08 0.14 0.19 -0.55 8.46 8.32 1zhsA1 SER 2 HA 0.16 0.28 1.09 -0.75 4.49 5.27 1zhsA1 SER 2 HB2 -0.00 0.11 0.07 -0.04 3.95 4.09 1zhsA1 SER 2 HB3 0.04 -0.01 -0.15 -0.04 3.93 3.76 1zhsA1 TYR 3 H -0.11 0.67 0.38 -0.55 8.29 8.67 1zhsA1 TYR 3 HA 0.01 0.08 0.69 -0.75 4.56 4.59 1zhsA1 TYR 3 HB2 0.01 -0.03 0.11 -0.04 3.06 3.11 1zhsA1 TYR 3 HB3 0.01 0.05 -0.13 -0.04 2.98 2.87 1zhsA1 TYR 3 HD2 0.01 -0.03 -0.26 -0.04 7.15 6.84 1zhsA1 TYR 3 HE2 0.02 0.08 -0.35 -0.04 6.85 6.56 1zhsA1 LYS 4 H 0.12 0.17 0.20 -0.55 8.42 8.36 1zhsA1 LYS 4 HA -0.13 0.40 1.22 -0.75 4.32 5.06 1zhsA1 LYS 4 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 1zhsA1 LYS 4 HB3 -0.02 -0.02 -0.07 -0.04 1.79 1.64 1zhsA1 LYS 4 HG2 -0.04 0.04 -0.21 -0.04 1.46 1.20 1zhsA1 LYS 4 HG3 -0.02 -0.07 -0.35 -0.04 1.46 0.99 1zhsA1 LYS 4 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.57 1zhsA1 LYS 4 HD3 -0.03 -0.04 -0.10 -0.04 1.68 1.47 1zhsA1 LYS 4 HE2 -0.03 0.02 -0.08 -0.04 2.99 2.85 1zhsA1 LYS 4 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.86 1zhsA1 VAL 5 H -0.05 0.59 0.37 -0.55 8.24 8.60 1zhsA1 VAL 5 HA 0.03 0.08 0.64 -0.75 4.13 4.12 1zhsA1 VAL 5 HB 0.02 0.02 0.09 -0.04 2.12 2.21 1zhsA1 VAL 5 HG13 0.16 -0.01 -0.22 -0.04 0.97 0.86 1zhsA1 VAL 5 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 1zhsA1 ASN 6 H 0.01 0.14 0.14 -0.55 8.53 8.27 1zhsA1 ASN 6 HA 0.03 0.19 0.71 -0.75 4.76 4.94 1zhsA1 ASN 6 HB2 0.01 0.00 0.05 -0.04 2.88 2.90 1zhsA1 ASN 6 HB3 0.02 -0.03 -0.16 -0.04 2.79 2.58 1zhsA1 ASN 6 HD21 0.00 -0.00 -0.13 -0.04 7.03 6.86 1zhsA1 ASN 6 HD22 0.00 0.02 -0.08 -0.04 7.74 7.64 1zhsA1 ILE 7 H 0.01 0.64 0.35 -0.55 8.25 8.70 1zhsA1 ILE 7 HA -0.09 0.22 0.92 -0.75 4.18 4.48 1zhsA1 ILE 7 HB -0.09 -0.06 0.07 -0.04 1.89 1.77 1zhsA1 ILE 7 HG12 -0.18 0.07 -0.17 -0.04 1.49 1.16 1zhsA1 ILE 7 HG13 -0.09 -0.04 -0.32 -0.04 1.21 0.72 1zhsA1 ILE 7 HG23 -0.33 0.07 -0.03 -0.04 0.93 0.60 1zhsA1 ILE 7 HD13 -0.30 0.01 -0.11 -0.04 0.88 0.43 1zhsA1 PRO 8 HA -0.02 0.07 0.59 -0.51 4.44 4.57 1zhsA1 PRO 8 HB2 -0.02 0.05 0.02 -0.04 2.28 2.29 1zhsA1 PRO 8 HB3 -0.02 -0.04 0.13 -0.04 2.02 2.04 1zhsA1 PRO 8 HG2 -0.02 0.06 0.08 -0.04 2.03 2.10 1zhsA1 PRO 8 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 1zhsA1 PRO 8 HD2 -0.08 0.15 0.20 -0.04 3.68 3.91 1zhsA1 PRO 8 HD3 -0.06 0.21 0.24 -0.04 3.65 4.00 1zhsA1 ALA 9 H -0.04 0.24 0.42 -0.55 8.40 8.48 1zhsA1 ALA 9 HA -0.05 0.18 0.77 -0.75 4.34 4.48 1zhsA1 ALA 9 HB3 -0.11 -0.01 -0.12 -0.04 1.41 1.13 1zhsA1 GLY 10 H -0.05 -0.09 0.23 -0.55 8.43 7.98 1zhsA1 GLY 10 HA2 -0.05 0.07 0.41 -0.51 4.01 3.93 1zhsA1 GLY 10 HA3 -0.06 0.20 0.62 -0.51 4.01 4.26 1zhsA1 PRO 11 HA -0.36 -0.11 0.27 -0.51 4.44 3.73 1zhsA1 PRO 11 HB2 -1.48 -0.01 -0.26 -0.04 2.28 0.49 1zhsA1 PRO 11 HB3 -0.41 -0.06 -0.43 -0.04 2.02 1.08 1zhsA1 PRO 11 HG2 -0.07 0.01 0.04 -0.04 2.03 1.97 1zhsA1 PRO 11 HG3 0.09 0.11 -0.02 -0.04 2.03 2.17 1zhsA1 PRO 11 HD2 -0.04 0.10 0.21 -0.04 3.68 3.90 1zhsA1 PRO 11 HD3 -0.06 0.41 0.13 -0.04 3.65 4.08 1zhsA1 LEU 12 H -0.38 0.14 0.03 -0.55 8.37 7.62 1zhsA1 LEU 12 HA -0.41 0.16 0.71 -0.75 4.35 4.05 1zhsA1 LEU 12 HB2 -0.34 -0.05 0.02 -0.04 1.64 1.22 1zhsA1 LEU 12 HB3 -0.68 -0.08 -0.05 -0.04 1.64 0.78 1zhsA1 LEU 12 HG -0.26 0.17 -0.41 -0.04 1.64 1.10 1zhsA1 LEU 12 HD13 -0.45 -0.02 -0.17 -0.04 0.93 0.26 1zhsA1 LEU 12 HD23 -0.29 0.04 -0.15 -0.04 0.89 0.45 1zhsA1 TRP 13 H -0.10 0.19 0.04 -0.55 7.97 7.56 1zhsA1 TRP 13 HA 0.08 0.18 0.63 -0.75 4.62 4.76 1zhsA1 TRP 13 HB2 -0.00 -0.00 0.03 -0.04 3.23 3.21 1zhsA1 TRP 13 HB3 0.03 0.03 0.11 -0.04 3.23 3.35 1zhsA1 TRP 13 HD1 -0.03 0.01 -0.02 -0.04 7.22 7.14 1zhsA1 TRP 13 HE1 -0.01 0.08 -0.07 -0.04 10.20 10.16 1zhsA1 TRP 13 HE3 0.04 -0.01 -0.01 -0.04 7.59 7.57 1zhsA1 TRP 13 HZ2 0.01 0.08 -0.06 -0.04 7.44 7.42 1zhsA1 TRP 13 HZ3 0.03 -0.05 0.03 -0.04 7.13 7.10 1zhsA1 TRP 13 HH2 0.02 0.22 0.04 -0.04 7.19 7.43 1zhsA1 SER 14 H 0.01 0.20 -0.10 -0.55 8.46 8.02 1zhsA1 SER 14 HA 0.26 0.19 0.50 -0.75 4.49 4.69 1zhsA1 SER 14 HB2 0.13 -0.00 0.14 -0.04 3.95 4.18 1zhsA1 SER 14 HB3 0.16 0.26 -0.19 -0.04 3.93 4.11 1zhsA1 ASN 15 H 0.29 0.26 0.14 -0.55 8.53 8.68 1zhsA1 ASN 15 HA 0.45 0.11 0.42 -0.75 4.76 4.98 1zhsA1 ASN 15 HB2 0.41 0.06 0.13 -0.04 2.88 3.44 1zhsA1 ASN 15 HB3 0.21 -0.01 0.12 -0.04 2.79 3.07 1zhsA1 ASN 15 HD21 0.17 0.07 -0.04 -0.04 7.03 7.20 1zhsA1 ASN 15 HD22 0.14 -0.02 -0.07 -0.04 7.74 7.76 1zhsA1 ALA 16 H 0.08 0.08 -0.16 -0.55 8.40 7.86 1zhsA1 ALA 16 HA 0.02 0.13 0.37 -0.75 4.34 4.10 1zhsA1 ALA 16 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1zhsA1 GLU 17 H -0.05 0.04 -0.33 -0.55 8.60 7.71 1zhsA1 GLU 17 HA -0.09 0.13 0.43 -0.75 4.29 4.01 1zhsA1 GLU 17 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1zhsA1 GLU 17 HB3 -0.18 -0.04 0.09 -0.04 1.99 1.82 1zhsA1 GLU 17 HG2 -0.13 0.02 -0.04 -0.04 2.34 2.15 1zhsA1 GLU 17 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 1zhsA1 ALA 18 H -0.48 0.45 -0.09 -0.55 8.40 7.73 1zhsA1 ALA 18 HA -0.65 0.02 0.34 -0.75 4.34 3.29 1zhsA1 ALA 18 HB3 -1.82 0.02 0.03 -0.04 1.41 -0.41 1zhsA1 GLN 19 H -0.18 0.63 -0.16 -0.55 8.47 8.22 1zhsA1 GLN 19 HA 0.17 0.02 0.42 -0.75 4.36 4.22 1zhsA1 GLN 19 HB2 0.01 0.06 0.09 -0.04 2.15 2.27 1zhsA1 GLN 19 HB3 0.09 -0.01 0.05 -0.04 2.02 2.11 1zhsA1 GLN 19 HG2 0.11 0.18 0.06 -0.04 2.40 2.71 1zhsA1 GLN 19 HG3 0.11 -0.05 -0.00 -0.04 2.39 2.40 1zhsA1 GLN 19 HE21 0.38 0.47 0.11 -0.04 6.97 7.88 1zhsA1 GLN 19 HE22 0.42 -0.11 0.02 -0.04 7.69 7.98 1zhsA1 GLN 20 H -0.15 0.29 -0.40 -0.55 8.47 7.66 1zhsA1 GLN 20 HA -0.07 0.11 0.67 -0.75 4.36 4.32 1zhsA1 GLN 20 HB2 -0.10 0.09 0.18 -0.04 2.15 2.28 1zhsA1 GLN 20 HB3 -0.07 -0.04 0.03 -0.04 2.02 1.90 1zhsA1 GLN 20 HG2 -0.03 -0.02 0.01 -0.04 2.40 2.32 1zhsA1 GLN 20 HG3 -0.04 0.04 0.01 -0.04 2.39 2.36 1zhsA1 GLN 20 HE21 -0.02 -0.09 -0.09 -0.04 6.97 6.73 1zhsA1 GLN 20 HE22 -0.04 0.31 -0.15 -0.04 7.69 7.78 1zhsA1 VAL 21 H -0.26 0.46 0.06 -0.55 8.24 7.94 1zhsA1 VAL 21 HA -0.17 0.11 0.68 -0.75 4.13 4.00 1zhsA1 VAL 21 HB -0.30 -0.02 0.04 -0.04 2.12 1.80 1zhsA1 VAL 21 HG13 -0.18 0.00 -0.09 -0.04 0.97 0.66 1zhsA1 VAL 21 HG23 -0.14 0.02 -0.01 -0.04 0.95 0.78 1zhsA1 GLY 22 H -0.60 0.68 0.03 -0.55 8.43 7.99 1zhsA1 GLY 22 HA2 -0.69 -0.01 0.34 -0.51 4.01 3.14 1zhsA1 GLY 22 HA3 -2.04 0.08 0.29 -0.51 4.01 1.83 1zhsA1 PRO 23 HA 0.03 -0.05 0.47 -0.51 4.44 4.39 1zhsA1 PRO 23 HB2 -0.04 0.09 -0.01 -0.04 2.28 2.27 1zhsA1 PRO 23 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1zhsA1 PRO 23 HG2 0.02 0.13 0.09 -0.04 2.03 2.23 1zhsA1 PRO 23 HG3 0.20 -0.03 0.06 -0.04 2.03 2.22 1zhsA1 PRO 23 HD2 -0.22 0.18 -0.62 -0.04 3.68 2.98 1zhsA1 PRO 23 HD3 -0.46 0.11 -0.05 -0.04 3.65 3.20 1zhsA1 LYS 24 H -0.14 0.35 -0.34 -0.55 8.42 7.73 1zhsA1 LYS 24 HA -0.07 0.04 0.50 -0.75 4.32 4.05 1zhsA1 LYS 24 HB2 -0.11 0.15 0.15 -0.04 1.87 2.02 1zhsA1 LYS 24 HB3 -0.08 -0.04 0.04 -0.04 1.79 1.68 1zhsA1 LYS 24 HG2 -0.09 0.15 0.12 -0.04 1.46 1.60 1zhsA1 LYS 24 HG3 -0.08 -0.03 0.06 -0.04 1.46 1.37 1zhsA1 LYS 24 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.60 1zhsA1 LYS 24 HD3 -0.06 -0.03 -0.07 -0.04 1.68 1.48 1zhsA1 LYS 24 HE2 -0.05 0.06 0.02 -0.04 2.99 2.97 1zhsA1 LYS 24 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 1zhsA1 ILE 25 H -0.13 0.46 -0.07 -0.55 8.25 7.96 1zhsA1 ILE 25 HA 0.00 0.05 0.45 -0.75 4.18 3.93 1zhsA1 ILE 25 HB -0.12 0.06 0.10 -0.04 1.89 1.89 1zhsA1 ILE 25 HG12 -0.05 -0.01 0.01 -0.04 1.49 1.40 1zhsA1 ILE 25 HG13 -0.13 0.08 0.01 -0.04 1.21 1.13 1zhsA1 ILE 25 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 1zhsA1 ILE 25 HD13 -0.13 0.02 -0.04 -0.04 0.88 0.69 1zhsA1 ALA 26 H -0.04 0.51 -0.18 -0.55 8.40 8.15 1zhsA1 ALA 26 HA 0.07 0.04 0.20 -0.75 4.34 3.90 1zhsA1 ALA 26 HB3 0.08 0.01 -0.20 -0.04 1.41 1.27 1zhsA1 ALA 27 H -0.01 0.50 -0.18 -0.55 8.40 8.16 1zhsA1 ALA 27 HA -0.02 0.07 0.44 -0.75 4.34 4.08 1zhsA1 ALA 27 HB3 -0.05 0.01 0.14 -0.04 1.41 1.47 1zhsA1 ALA 28 H -0.05 0.41 -0.34 -0.55 8.40 7.87 1zhsA1 ALA 28 HA -0.20 -0.02 0.42 -0.75 4.34 3.79 1zhsA1 ALA 28 HB3 -0.15 0.03 0.11 -0.04 1.41 1.35 1zhsA1 HIS 29 H 0.05 0.32 -0.53 -0.55 8.41 7.71 1zhsA1 HIS 29 HA 0.00 0.18 0.82 -0.75 4.63 4.88 1zhsA1 HIS 29 HB2 -0.00 -0.00 0.04 -0.04 3.26 3.25 1zhsA1 HIS 29 HB3 0.02 -0.02 0.11 -0.04 3.20 3.27 1zhsA1 HIS 29 HD2 -0.02 0.24 -0.03 -0.04 6.97 7.11 1zhsA1 HIS 29 HE1 0.05 -0.05 -0.02 -0.04 7.75 7.69 1zhsA1 GLN 30 H -0.03 0.38 -0.34 -0.55 8.47 7.93 1zhsA1 GLN 30 HA 0.01 -0.01 0.37 -0.75 4.36 3.98 1zhsA1 GLN 30 HB2 0.09 0.18 -0.10 -0.04 2.15 2.28 1zhsA1 GLN 30 HB3 0.08 -0.09 0.27 -0.04 2.02 2.23 1zhsA1 GLN 30 HG2 -0.00 -0.05 0.05 -0.04 2.40 2.36 1zhsA1 GLN 30 HG3 -0.04 0.03 -0.16 -0.04 2.39 2.19 1zhsA1 GLN 30 HE21 0.26 0.65 0.22 -0.04 6.97 8.06 1zhsA1 GLN 30 HE22 0.17 -0.15 0.11 -0.04 7.69 7.78 1zhsA1 GLY 31 H 0.04 0.65 -0.16 -0.55 8.43 8.42 1zhsA1 GLY 31 HA2 0.01 0.19 0.97 -0.51 4.01 4.68 1zhsA1 GLY 31 HA3 0.01 -0.03 0.18 -0.51 4.01 3.66 1zhsA1 ASN 32 H 0.01 0.54 0.28 -0.55 8.53 8.81 1zhsA1 ASN 32 HA 0.06 0.14 0.94 -0.75 4.76 5.15 1zhsA1 ASN 32 HB2 0.01 -0.02 0.12 -0.04 2.88 2.94 1zhsA1 ASN 32 HB3 0.02 0.04 -0.03 -0.04 2.79 2.78 1zhsA1 ASN 32 HD21 0.02 0.00 -0.10 -0.04 7.03 6.91 1zhsA1 ASN 32 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 1zhsA1 PHE 33 H 0.19 0.15 0.11 -0.55 8.34 8.24 1zhsA1 PHE 33 HA -0.01 0.19 0.57 -0.75 4.62 4.62 1zhsA1 PHE 33 HB2 -0.02 0.09 -0.30 -0.04 3.15 2.89 1zhsA1 PHE 33 HB3 -0.01 0.02 0.04 -0.04 3.06 3.07 1zhsA1 PHE 33 HD2 -0.00 0.16 -0.03 -0.04 7.28 7.37 1zhsA1 PHE 33 HE2 0.04 0.03 0.00 -0.04 7.38 7.41 1zhsA1 PHE 33 HZ 0.06 0.03 -0.32 -0.04 7.32 7.06 1zhsA1 THR 34 H -0.27 0.55 0.35 -0.55 8.28 8.36 1zhsA1 THR 34 HA -0.19 0.19 0.59 -0.75 4.39 4.22 1zhsA1 THR 34 HB -0.13 0.01 0.10 -0.04 4.32 4.25 1zhsA1 THR 34 HG23 -0.07 0.05 -0.09 -0.04 1.22 1.07 1zhsA1 GLY 35 H -2.12 0.12 -0.09 -0.55 8.43 5.79 1zhsA1 GLY 35 HA2 -0.69 0.02 0.26 -0.51 4.01 3.09 1zhsA1 GLY 35 HA3 -0.29 0.22 0.75 -0.51 4.01 4.18 1zhsA1 GLN 36 H -0.30 0.05 -0.25 -0.55 8.47 7.42 1zhsA1 GLN 36 HA 0.04 0.15 0.69 -0.75 4.36 4.49 1zhsA1 GLN 36 HB2 -0.04 -0.06 0.06 -0.04 2.15 2.07 1zhsA1 GLN 36 HB3 -0.02 0.03 -0.00 -0.04 2.02 1.98 1zhsA1 GLN 36 HG2 -0.09 0.04 -0.12 -0.04 2.40 2.19 1zhsA1 GLN 36 HG3 -0.05 0.02 -0.04 -0.04 2.39 2.28 1zhsA1 GLN 36 HE21 -0.03 -0.00 -0.07 -0.04 6.97 6.83 1zhsA1 GLN 36 HE22 -0.06 0.06 -0.13 -0.04 7.69 7.53 1zhsA1 TRP 37 H -0.05 0.35 0.27 -0.55 7.97 8.00 1zhsA1 TRP 37 HA 0.07 0.07 0.57 -0.75 4.62 4.58 1zhsA1 TRP 37 HB2 0.07 0.23 0.23 -0.04 3.23 3.72 1zhsA1 TRP 37 HB3 0.30 0.02 -0.24 -0.04 3.23 3.26 1zhsA1 TRP 37 HD1 0.16 0.21 -0.12 -0.04 7.22 7.43 1zhsA1 TRP 37 HE1 0.06 -0.04 0.01 -0.04 10.20 10.19 1zhsA1 TRP 37 HE3 -0.03 0.12 -0.18 -0.04 7.59 7.45 1zhsA1 TRP 37 HZ2 0.02 -0.15 -0.30 -0.04 7.44 6.97 1zhsA1 TRP 37 HZ3 -0.09 0.01 -0.15 -0.04 7.13 6.86 1zhsA1 TRP 37 HH2 -0.03 0.03 -0.26 -0.04 7.19 6.88 1zhsA1 THR 38 H 0.25 0.58 0.32 -0.55 8.28 8.87 1zhsA1 THR 38 HA -0.91 0.05 0.52 -0.75 4.39 3.30 1zhsA1 THR 38 HB -0.26 0.09 -0.23 -0.04 4.32 3.88 1zhsA1 THR 38 HG23 -0.06 -0.01 -0.27 -0.04 1.22 0.84 1zhsA1 THR 39 H -0.27 0.16 0.17 -0.55 8.28 7.80 1zhsA1 THR 39 HA 0.06 0.04 0.90 -0.75 4.39 4.64 1zhsA1 THR 39 HB -0.05 0.00 0.14 -0.04 4.32 4.37 1zhsA1 THR 39 HG23 -0.03 0.01 -0.21 -0.04 1.22 0.95 1zhsA1 VAL 40 H -0.01 0.44 0.33 -0.55 8.24 8.45 1zhsA1 VAL 40 HA -0.03 0.21 0.90 -0.75 4.13 4.46 1zhsA1 VAL 40 HB -0.01 0.02 -0.01 -0.04 2.12 2.08 1zhsA1 VAL 40 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.75 1zhsA1 VAL 40 HG23 -0.01 -0.00 -0.21 -0.04 0.95 0.69 1zhsA1 VAL 41 H -0.02 0.43 0.17 -0.55 8.24 8.27 1zhsA1 VAL 41 HA -0.00 0.19 0.77 -0.75 4.13 4.33 1zhsA1 VAL 41 HB -0.01 -0.14 0.09 -0.04 2.12 2.02 1zhsA1 VAL 41 HG13 0.01 0.05 -0.10 -0.04 0.97 0.89 1zhsA1 VAL 41 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.73 1zhsA1 GLU 42 H 0.01 0.19 0.03 -0.55 8.60 8.28 1zhsA1 GLU 42 HA 0.02 -0.04 0.34 -0.75 4.29 3.86 1zhsA1 GLU 42 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 1zhsA1 GLU 42 HB3 0.05 0.05 0.03 -0.04 1.99 2.08 1zhsA1 GLU 42 HG2 0.05 -0.01 0.04 -0.04 2.34 2.37 1zhsA1 GLU 42 HG3 0.05 0.03 0.01 -0.04 2.34 2.39 1zhsA1 SER 43 H 0.05 0.09 0.17 -0.55 8.46 8.23 1zhsA1 SER 43 HA 0.11 -0.02 0.31 -0.75 4.49 4.14 1zhsA1 SER 43 HB2 0.18 0.14 -0.21 -0.04 3.95 4.02 1zhsA1 SER 43 HB3 0.40 0.02 0.21 -0.04 3.93 4.52 1zhsA1 ALA 44 H -0.06 0.27 -0.24 -0.55 8.40 7.83 1zhsA1 ALA 44 HA 0.03 0.19 0.93 -0.75 4.34 4.73 1zhsA1 ALA 44 HB3 0.02 0.00 -0.11 -0.04 1.41 1.28 1zhsA1 MET 45 H -0.08 0.43 0.23 -0.55 8.47 8.52 1zhsA1 MET 45 HA -0.09 0.08 0.41 -0.75 4.52 4.17 1zhsA1 MET 45 HB2 -0.03 0.17 -0.25 -0.04 2.15 2.01 1zhsA1 MET 45 HB3 -0.02 -0.08 -0.04 -0.04 2.03 1.85 1zhsA1 MET 45 HG2 -0.01 0.04 -0.07 -0.04 2.63 2.54 1zhsA1 MET 45 HG3 -0.02 -0.02 -0.26 -0.04 2.56 2.22 1zhsA1 MET 45 HE3 -0.01 0.06 0.06 -0.04 2.10 2.17 1zhsA1 SER 46 H -0.06 0.44 0.07 -0.55 8.46 8.36 1zhsA1 SER 46 HA 0.06 0.02 1.06 -0.75 4.49 4.88 1zhsA1 SER 46 HB2 -0.03 0.22 0.00 -0.04 3.95 4.10 1zhsA1 SER 46 HB3 0.34 0.06 -0.05 -0.04 3.93 4.25 1zhsA1 VAL 47 H 0.16 0.69 0.36 -0.55 8.24 8.90 1zhsA1 VAL 47 HA 0.04 0.28 0.98 -0.75 4.13 4.67 1zhsA1 VAL 47 HB 0.04 0.03 -0.18 -0.04 2.12 1.97 1zhsA1 VAL 47 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.60 1zhsA1 VAL 47 HG23 0.05 0.01 -0.12 -0.04 0.95 0.85 1zhsA1 VAL 48 H 0.06 0.72 0.30 -0.55 8.24 8.77 1zhsA1 VAL 48 HA 0.37 0.13 1.08 -0.75 4.13 4.96 1zhsA1 VAL 48 HB 0.24 0.03 0.02 -0.04 2.12 2.36 1zhsA1 VAL 48 HG13 -0.13 -0.02 -0.16 -0.04 0.97 0.61 1zhsA1 VAL 48 HG23 -0.04 0.04 -0.02 -0.04 0.95 0.90 1zhsA1 GLU 49 H 0.30 0.69 0.32 -0.55 8.60 9.36 1zhsA1 GLU 49 HA 0.07 0.17 0.67 -0.75 4.29 4.45 1zhsA1 GLU 49 HB2 0.05 -0.03 -0.04 -0.04 2.09 2.02 1zhsA1 GLU 49 HB3 -0.01 -0.13 0.18 -0.04 1.99 1.99 1zhsA1 GLU 49 HG2 -0.02 0.02 -0.27 -0.04 2.34 2.04 1zhsA1 GLU 49 HG3 0.01 0.03 -0.16 -0.04 2.34 2.17 1zhsA1 VAL 50 H 0.02 0.76 0.41 -0.55 8.24 8.88 1zhsA1 VAL 50 HA 0.07 0.15 0.99 -0.75 4.13 4.58 1zhsA1 VAL 50 HB -0.02 0.06 0.03 -0.04 2.12 2.15 1zhsA1 VAL 50 HG13 0.02 0.01 -0.35 -0.04 0.97 0.60 1zhsA1 VAL 50 HG23 0.09 0.01 -0.33 -0.04 0.95 0.68 1zhsA1 GLU 51 H -0.01 0.69 0.29 -0.55 8.60 9.03 1zhsA1 GLU 51 HA -0.12 0.20 0.83 -0.75 4.29 4.44 1zhsA1 GLU 51 HB2 -0.04 -0.07 0.07 -0.04 2.09 2.01 1zhsA1 GLU 51 HB3 -0.03 -0.04 0.24 -0.04 1.99 2.12 1zhsA1 GLU 51 HG2 -0.05 0.08 -0.22 -0.04 2.34 2.12 1zhsA1 GLU 51 HG3 -0.05 -0.01 -0.08 -0.04 2.34 2.16 1zhsA1 LEU 52 H -0.43 0.70 0.46 -0.55 8.37 8.55 1zhsA1 LEU 52 HA -0.11 0.22 0.92 -0.75 4.35 4.63 1zhsA1 LEU 52 HB2 -1.14 -0.07 0.00 -0.04 1.64 0.39 1zhsA1 LEU 52 HB3 -0.17 0.14 0.05 -0.04 1.64 1.61 1zhsA1 LEU 52 HG -0.22 -0.07 -0.27 -0.04 1.64 1.04 1zhsA1 LEU 52 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 1zhsA1 LEU 52 HD23 0.00 0.01 -0.14 -0.04 0.89 0.73 1zhsA1 GLN 53 H 0.02 0.28 0.20 -0.55 8.47 8.42 1zhsA1 GLN 53 HA 0.09 0.22 0.92 -0.75 4.36 4.83 1zhsA1 GLN 53 HB2 0.08 0.02 0.01 -0.04 2.15 2.22 1zhsA1 GLN 53 HB3 0.08 0.05 0.04 -0.04 2.02 2.15 1zhsA1 GLN 53 HG2 0.03 0.02 0.03 -0.04 2.40 2.44 1zhsA1 GLN 53 HG3 0.05 -0.02 0.06 -0.04 2.39 2.44 1zhsA1 GLN 53 HE21 0.03 -0.07 -0.13 -0.04 6.97 6.76 1zhsA1 GLN 53 HE22 0.01 -0.00 -0.19 -0.04 7.69 7.47 1zhsA1 VAL 54 H 0.16 0.69 0.27 -0.55 8.24 8.81 1zhsA1 VAL 54 HA 0.22 0.03 0.37 -0.75 4.13 3.99 1zhsA1 VAL 54 HB 0.08 0.04 0.12 -0.04 2.12 2.33 1zhsA1 VAL 54 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.83 1zhsA1 VAL 54 HG23 0.07 0.00 -0.14 -0.04 0.95 0.84 1zhsA1 GLU 55 H 0.09 0.17 -0.09 -0.55 8.60 8.22 1zhsA1 GLU 55 HA 0.08 0.19 0.89 -0.75 4.29 4.70 1zhsA1 GLU 55 HB2 0.05 -0.01 -0.10 -0.04 2.09 2.00 1zhsA1 GLU 55 HB3 0.05 -0.03 0.07 -0.04 1.99 2.04 1zhsA1 GLU 55 HG2 0.05 -0.01 -0.44 -0.04 2.34 1.90 1zhsA1 GLU 55 HG3 0.05 0.06 -0.06 -0.04 2.34 2.35 1zhsA1 ASN 56 H 0.10 0.20 0.09 -0.55 8.53 8.38 1zhsA1 ASN 56 HA 0.09 0.06 0.77 -0.75 4.76 4.93 1zhsA1 ASN 56 HB2 0.15 -0.05 0.23 -0.04 2.88 3.16 1zhsA1 ASN 56 HB3 0.15 0.18 0.15 -0.04 2.79 3.23 1zhsA1 ASN 56 HD21 0.16 0.02 0.10 -0.04 7.03 7.27 1zhsA1 ASN 56 HD22 0.18 0.10 0.13 -0.04 7.74 8.10 1zhsA1 THR 57 H 0.08 0.15 0.21 -0.55 8.28 8.17 1zhsA1 THR 57 HA 0.05 0.24 0.93 -0.75 4.39 4.86 1zhsA1 THR 57 HB 0.03 -0.09 0.09 -0.04 4.32 4.31 1zhsA1 THR 57 HG23 0.04 0.03 -0.21 -0.04 1.22 1.04 1zhsA1 GLY 58 H 0.01 0.24 0.17 -0.55 8.43 8.30 1zhsA1 GLY 58 HA2 0.02 -0.03 0.34 -0.51 4.01 3.82 1zhsA1 GLY 58 HA3 0.03 0.14 0.66 -0.51 4.01 4.33 1zhsA1 ILE 59 H -0.09 0.11 0.18 -0.55 8.25 7.90 1zhsA1 ILE 59 HA -0.14 0.20 0.83 -0.75 4.18 4.31 1zhsA1 ILE 59 HB -0.25 -0.00 0.15 -0.04 1.89 1.75 1zhsA1 ILE 59 HG12 -0.23 -0.04 0.10 -0.04 1.49 1.27 1zhsA1 ILE 59 HG13 -1.17 0.06 -0.19 -0.04 1.21 -0.13 1zhsA1 ILE 59 HG23 -0.09 -0.01 -0.02 -0.04 0.93 0.77 1zhsA1 ILE 59 HD13 -0.19 -0.01 0.00 -0.04 0.88 0.64 1zhsA1 HIS 60 H -0.24 0.49 -0.02 -0.55 8.41 8.10 1zhsA1 HIS 60 HA -0.25 0.18 0.94 -0.75 4.63 4.74 1zhsA1 HIS 60 HB2 -1.71 -0.00 0.00 -0.04 3.26 1.52 1zhsA1 HIS 60 HB3 -0.71 0.01 0.07 -0.04 3.20 2.52 1zhsA1 HIS 60 HD2 -0.05 0.02 -0.00 -0.04 6.97 6.90 1zhsA1 HIS 60 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 1zhsA1 GLU 61 H -0.07 0.24 0.21 -0.55 8.60 8.43 1zhsA1 GLU 61 HA 0.10 0.39 0.78 -0.75 4.29 4.80 1zhsA1 GLU 61 HB2 0.08 0.01 0.01 -0.04 2.09 2.15 1zhsA1 GLU 61 HB3 0.00 0.07 -0.16 -0.04 1.99 1.86 1zhsA1 GLU 61 HG2 0.00 0.01 -0.09 -0.04 2.34 2.22 1zhsA1 GLU 61 HG3 0.01 -0.07 0.03 -0.04 2.34 2.27 1zhsA1 PHE 62 H 0.44 0.52 0.25 -0.55 8.34 8.99 1zhsA1 PHE 62 HA 0.18 0.10 0.79 -0.75 4.62 4.93 1zhsA1 PHE 62 HB2 0.35 0.02 -0.10 -0.04 3.15 3.38 1zhsA1 PHE 62 HB3 0.33 -0.01 0.05 -0.04 3.06 3.38 1zhsA1 PHE 62 HD2 0.16 -0.01 -0.03 -0.04 7.28 7.37 1zhsA1 PHE 62 HE2 0.06 -0.04 -0.03 -0.04 7.38 7.33 1zhsA1 PHE 62 HZ 0.03 -0.05 0.00 -0.04 7.32 7.26 1zhsA1 LYS 63 H -0.36 0.15 0.18 -0.55 8.42 7.84 1zhsA1 LYS 63 HA -0.18 0.41 1.18 -0.75 4.32 4.97 1zhsA1 LYS 63 HB2 -0.17 -0.06 0.11 -0.04 1.87 1.71 1zhsA1 LYS 63 HB3 -0.15 0.01 0.04 -0.04 1.79 1.65 1zhsA1 LYS 63 HG2 -0.07 0.07 -0.06 -0.04 1.46 1.37 1zhsA1 LYS 63 HG3 -0.04 -0.07 -0.15 -0.04 1.46 1.16 1zhsA1 LYS 63 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.53 1zhsA1 LYS 63 HD3 -0.07 -0.02 -0.07 -0.04 1.68 1.48 1zhsA1 LYS 63 HE2 -0.04 0.02 -0.09 -0.04 2.99 2.84 1zhsA1 LYS 63 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.85 1zhsA1 THR 64 H -0.20 0.59 0.40 -0.55 8.28 8.52 1zhsA1 THR 64 HA -0.19 0.06 0.52 -0.75 4.39 4.02 1zhsA1 THR 64 HB -0.30 0.09 -0.23 -0.04 4.32 3.85 1zhsA1 THR 64 HG23 0.11 0.01 -0.25 -0.04 1.22 1.06 1zhsA1 ASP 65 H -0.04 0.17 0.17 -0.55 8.40 8.15 1zhsA1 ASP 65 HA -0.05 0.33 1.04 -0.75 4.63 5.19 1zhsA1 ASP 65 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 1zhsA1 ASP 65 HB3 -0.01 -0.00 -0.12 -0.04 2.70 2.53 1zhsA1 VAL 66 H -0.11 0.51 0.32 -0.55 8.24 8.41 1zhsA1 VAL 66 HA -0.06 0.15 0.85 -0.75 4.13 4.31 1zhsA1 VAL 66 HB -0.55 0.03 0.08 -0.04 2.12 1.64 1zhsA1 VAL 66 HG13 -0.24 0.00 -0.22 -0.04 0.97 0.47 1zhsA1 VAL 66 HG23 -0.80 0.03 -0.09 -0.04 0.95 0.06 1zhsA1 LEU 67 H 0.06 0.13 0.15 -0.55 8.37 8.17 1zhsA1 LEU 67 HA 0.03 0.07 0.54 -0.75 4.35 4.24 1zhsA1 LEU 67 HB2 0.14 0.06 0.11 -0.04 1.64 1.91 1zhsA1 LEU 67 HB3 0.06 -0.08 0.10 -0.04 1.64 1.68 1zhsA1 LEU 67 HG 0.07 0.01 0.10 -0.04 1.64 1.78 1zhsA1 LEU 67 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 1zhsA1 LEU 67 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1zhsA1 ALA 68 H 0.01 0.52 0.43 -0.55 8.40 8.82 1zhsA1 ALA 68 HA 0.04 0.21 0.80 -0.75 4.34 4.64 1zhsA1 ALA 68 HB3 -0.06 -0.03 -0.15 -0.04 1.41 1.13 1zhsA1 GLY 69 H 0.00 -0.04 0.15 -0.55 8.43 7.99 1zhsA1 GLY 69 HA2 -0.02 0.05 0.38 -0.51 4.01 3.90 1zhsA1 GLY 69 HA3 -0.04 0.19 0.55 -0.51 4.01 4.20 1zhsA1 PRO 70 HA -0.33 -0.10 0.41 -0.51 4.44 3.90 1zhsA1 PRO 70 HB2 -1.07 -0.03 -0.22 -0.04 2.28 0.93 1zhsA1 PRO 70 HB3 -0.32 0.11 -0.33 -0.04 2.02 1.44 1zhsA1 PRO 70 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.08 1zhsA1 PRO 70 HG3 0.08 0.09 0.05 -0.04 2.03 2.21 1zhsA1 PRO 70 HD2 -0.02 0.10 0.23 -0.04 3.68 3.94 1zhsA1 PRO 70 HD3 -0.04 0.24 0.21 -0.04 3.65 4.02 1zhsA1 LEU 71 H -0.34 0.14 0.02 -0.55 8.37 7.65 1zhsA1 LEU 71 HA -0.35 0.16 0.71 -0.75 4.35 4.12 1zhsA1 LEU 71 HB2 -0.38 -0.05 0.01 -0.04 1.64 1.17 1zhsA1 LEU 71 HB3 -0.70 -0.06 -0.07 -0.04 1.64 0.77 1zhsA1 LEU 71 HG -0.24 0.15 -0.45 -0.04 1.64 1.06 1zhsA1 LEU 71 HD13 -0.46 -0.02 -0.16 -0.04 0.93 0.25 1zhsA1 LEU 71 HD23 -0.29 0.04 -0.17 -0.04 0.89 0.43 1zhsA1 TRP 72 H -0.03 0.19 0.04 -0.55 7.97 7.62 1zhsA1 TRP 72 HA 0.09 0.17 0.60 -0.75 4.62 4.72 1zhsA1 TRP 72 HB2 0.00 -0.01 0.03 -0.04 3.23 3.21 1zhsA1 TRP 72 HB3 0.03 0.02 0.11 -0.04 3.23 3.35 1zhsA1 TRP 72 HD1 -0.02 0.01 -0.02 -0.04 7.22 7.15 1zhsA1 TRP 72 HE1 -0.00 0.08 -0.06 -0.04 10.20 10.17 1zhsA1 TRP 72 HE3 0.05 -0.01 -0.01 -0.04 7.59 7.57 1zhsA1 TRP 72 HZ2 0.01 0.07 -0.05 -0.04 7.44 7.43 1zhsA1 TRP 72 HZ3 0.03 -0.05 0.02 -0.04 7.13 7.09 1zhsA1 TRP 72 HH2 0.02 0.19 0.03 -0.04 7.19 7.40 1zhsA1 SER 73 H 0.02 0.20 -0.13 -0.55 8.46 8.00 1zhsA1 SER 73 HA 0.28 0.20 0.48 -0.75 4.49 4.69 1zhsA1 SER 73 HB2 0.14 -0.03 0.15 -0.04 3.95 4.17 1zhsA1 SER 73 HB3 0.17 0.28 -0.16 -0.04 3.93 4.18 1zhsA1 ASN 74 H 0.28 0.25 0.15 -0.55 8.53 8.67 1zhsA1 ASN 74 HA 0.44 0.13 0.45 -0.75 4.76 5.03 1zhsA1 ASN 74 HB2 0.39 0.06 0.13 -0.04 2.88 3.41 1zhsA1 ASN 74 HB3 0.21 -0.00 0.11 -0.04 2.79 3.06 1zhsA1 ASN 74 HD21 0.16 0.07 -0.03 -0.04 7.03 7.19 1zhsA1 ASN 74 HD22 0.14 -0.02 -0.07 -0.04 7.74 7.75 1zhsA1 ASP 75 H 0.09 0.08 -0.12 -0.55 8.40 7.91 1zhsA1 ASP 75 HA 0.03 0.14 0.36 -0.75 4.63 4.41 1zhsA1 ASP 75 HB2 0.04 -0.07 0.04 -0.04 2.71 2.68 1zhsA1 ASP 75 HB3 0.02 0.09 -0.04 -0.04 2.70 2.72 1zhsA1 GLU 76 H -0.02 0.02 -0.31 -0.55 8.60 7.74 1zhsA1 GLU 76 HA -0.07 0.12 0.43 -0.75 4.29 4.02 1zhsA1 GLU 76 HB2 0.01 0.02 0.05 -0.04 2.09 2.14 1zhsA1 GLU 76 HB3 -0.08 -0.08 0.09 -0.04 1.99 1.87 1zhsA1 GLU 76 HG2 -0.17 0.04 -0.26 -0.04 2.34 1.92 1zhsA1 GLU 76 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 1zhsA1 ALA 77 H -0.39 0.43 -0.20 -0.55 8.40 7.69 1zhsA1 ALA 77 HA -0.61 0.04 0.37 -0.75 4.34 3.38 1zhsA1 ALA 77 HB3 -1.61 0.01 0.03 -0.04 1.41 -0.20 1zhsA1 GLN 78 H -0.13 0.61 -0.11 -0.55 8.47 8.30 1zhsA1 GLN 78 HA 0.20 0.04 0.46 -0.75 4.36 4.32 1zhsA1 GLN 78 HB2 0.03 0.05 0.11 -0.04 2.15 2.29 1zhsA1 GLN 78 HB3 0.08 -0.01 0.05 -0.04 2.02 2.10 1zhsA1 GLN 78 HG2 0.12 0.14 0.07 -0.04 2.40 2.69 1zhsA1 GLN 78 HG3 0.11 -0.05 0.01 -0.04 2.39 2.41 1zhsA1 GLN 78 HE21 0.31 0.48 0.13 -0.04 6.97 7.85 1zhsA1 GLN 78 HE22 0.37 -0.12 0.03 -0.04 7.69 7.94 1zhsA1 LYS 79 H -0.09 0.28 -0.32 -0.55 8.42 7.73 1zhsA1 LYS 79 HA -0.03 0.08 0.55 -0.75 4.32 4.17 1zhsA1 LYS 79 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 1zhsA1 LYS 79 HB3 -0.07 0.04 0.19 -0.04 1.79 1.91 1zhsA1 LYS 79 HG2 -0.05 0.01 -0.21 -0.04 1.46 1.18 1zhsA1 LYS 79 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.42 1zhsA1 LYS 79 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1zhsA1 LYS 79 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1zhsA1 LYS 79 HE2 -0.04 0.00 0.03 -0.04 2.99 2.94 1zhsA1 LYS 79 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 1zhsA1 LEU 80 H -0.18 0.54 0.04 -0.55 8.37 8.22 1zhsA1 LEU 80 HA -0.12 0.10 0.66 -0.75 4.35 4.24 1zhsA1 LEU 80 HB2 -0.23 0.04 0.04 -0.04 1.64 1.44 1zhsA1 LEU 80 HB3 -0.15 -0.03 0.05 -0.04 1.64 1.47 1zhsA1 LEU 80 HG -0.11 0.06 0.08 -0.04 1.64 1.63 1zhsA1 LEU 80 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.75 1zhsA1 LEU 80 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.74 1zhsA1 GLY 81 H -0.43 0.56 -0.11 -0.55 8.43 7.91 1zhsA1 GLY 81 HA2 -0.77 -0.04 0.34 -0.51 4.01 3.03 1zhsA1 GLY 81 HA3 -1.67 0.10 0.31 -0.51 4.01 2.24 1zhsA1 PRO 82 HA 0.08 -0.03 0.49 -0.51 4.44 4.48 1zhsA1 PRO 82 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 1zhsA1 PRO 82 HB3 0.06 0.02 0.11 -0.04 2.02 2.16 1zhsA1 PRO 82 HG2 0.06 0.10 0.08 -0.04 2.03 2.23 1zhsA1 PRO 82 HG3 0.20 -0.01 0.07 -0.04 2.03 2.25 1zhsA1 PRO 82 HD2 -0.08 0.27 -0.38 -0.04 3.68 3.45 1zhsA1 PRO 82 HD3 -0.05 0.14 -0.02 -0.04 3.65 3.68 1zhsA1 GLN 83 H -0.08 0.28 -0.22 -0.55 8.47 7.90 1zhsA1 GLN 83 HA -0.01 0.08 0.54 -0.75 4.36 4.22 1zhsA1 GLN 83 HB2 -0.06 0.09 0.15 -0.04 2.15 2.29 1zhsA1 GLN 83 HB3 -0.03 -0.02 0.03 -0.04 2.02 1.96 1zhsA1 GLN 83 HG2 -0.02 0.00 0.02 -0.04 2.40 2.36 1zhsA1 GLN 83 HG3 -0.03 0.00 0.04 -0.04 2.39 2.36 1zhsA1 GLN 83 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.88 1zhsA1 GLN 83 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 1zhsA1 ILE 84 H -0.11 0.58 -0.01 -0.55 8.25 8.16 1zhsA1 ILE 84 HA 0.01 0.04 0.44 -0.75 4.18 3.91 1zhsA1 ILE 84 HB -0.16 0.02 0.06 -0.04 1.89 1.78 1zhsA1 ILE 84 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.37 1zhsA1 ILE 84 HG13 -0.11 0.09 0.01 -0.04 1.21 1.15 1zhsA1 ILE 84 HG23 0.08 -0.02 -0.08 -0.04 0.93 0.87 1zhsA1 ILE 84 HD13 -0.16 -0.02 -0.09 -0.04 0.88 0.57 1zhsA1 ALA 85 H -0.04 0.65 -0.17 -0.55 8.40 8.29 1zhsA1 ALA 85 HA 0.08 0.01 0.24 -0.75 4.34 3.91 1zhsA1 ALA 85 HB3 0.07 -0.01 -0.26 -0.04 1.41 1.17 1zhsA1 ALA 86 H 0.04 0.38 -0.24 -0.55 8.40 8.04 1zhsA1 ALA 86 HA 0.08 0.10 0.54 -0.75 4.34 4.30 1zhsA1 ALA 86 HB3 0.03 0.03 0.18 -0.04 1.41 1.61 1zhsA1 SER 87 H 0.06 0.39 -0.36 -0.55 8.46 8.01 1zhsA1 SER 87 HA 0.01 0.02 0.44 -0.75 4.49 4.21 1zhsA1 SER 87 HB2 -0.09 -0.09 0.12 -0.04 3.95 3.85 1zhsA1 SER 87 HB3 -0.02 -0.01 0.13 -0.04 3.93 4.00 1zhsA1 TYR 88 H 0.23 0.39 -0.63 -0.55 8.29 7.73 1zhsA1 TYR 88 HA 0.13 0.12 0.78 -0.75 4.56 4.84 1zhsA1 TYR 88 HB2 0.00 0.11 0.03 -0.04 3.06 3.16 1zhsA1 TYR 88 HB3 0.09 -0.06 0.06 -0.04 2.98 3.03 1zhsA1 TYR 88 HD2 0.08 0.18 -0.03 -0.04 7.15 7.34 1zhsA1 TYR 88 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.81 1zhsA1 GLY 89 H 0.16 0.45 -0.24 -0.55 8.43 8.25 1zhsA1 GLY 89 HA2 0.17 0.06 0.38 -0.51 4.01 4.10 1zhsA1 GLY 89 HA3 0.22 0.05 0.44 -0.51 4.01 4.21 1zhsA1 ALA 90 H 0.11 0.45 -0.00 -0.55 8.40 8.41 1zhsA1 ALA 90 HA 0.07 0.15 0.77 -0.75 4.34 4.58 1zhsA1 ALA 90 HB3 -0.28 -0.00 -0.20 -0.04 1.41 0.88 1zhsA1 GLU 91 H -0.01 0.50 0.28 -0.55 8.60 8.82 1zhsA1 GLU 91 HA 0.06 0.20 0.95 -0.75 4.29 4.75 1zhsA1 GLU 91 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 1zhsA1 GLU 91 HB3 0.03 0.03 0.03 -0.04 1.99 2.05 1zhsA1 GLU 91 HG2 0.05 0.02 -0.01 -0.04 2.34 2.36 1zhsA1 GLU 91 HG3 0.05 0.03 -0.12 -0.04 2.34 2.26 1zhsA1 PHE 92 H 0.17 0.17 0.16 -0.55 8.34 8.29 1zhsA1 PHE 92 HA -0.04 0.21 0.75 -0.75 4.62 4.79 1zhsA1 PHE 92 HB2 -0.03 0.16 -0.26 -0.04 3.15 2.98 1zhsA1 PHE 92 HB3 -0.02 0.01 0.01 -0.04 3.06 3.02 1zhsA1 PHE 92 HD2 -0.02 0.17 0.01 -0.04 7.28 7.39 1zhsA1 PHE 92 HE2 0.02 0.07 -0.02 -0.04 7.38 7.42 1zhsA1 PHE 92 HZ 0.03 0.05 -0.31 -0.04 7.32 7.05 1zhsA1 THR 93 H -0.21 0.57 0.29 -0.55 8.28 8.38 1zhsA1 THR 93 HA -0.20 0.19 0.63 -0.75 4.39 4.25 1zhsA1 THR 93 HB -0.15 -0.00 0.06 -0.04 4.32 4.19 1zhsA1 THR 93 HG23 -0.09 0.03 -0.21 -0.04 1.22 0.92 1zhsA1 GLY 94 H -2.13 0.13 -0.06 -0.55 8.43 5.82 1zhsA1 GLY 94 HA2 -0.96 0.02 0.26 -0.51 4.01 2.82 1zhsA1 GLY 94 HA3 -0.36 0.22 0.79 -0.51 4.01 4.14 1zhsA1 GLN 95 H -0.28 0.05 -0.21 -0.55 8.47 7.49 1zhsA1 GLN 95 HA 0.06 0.15 0.68 -0.75 4.36 4.49 1zhsA1 GLN 95 HB2 -0.04 -0.05 0.05 -0.04 2.15 2.07 1zhsA1 GLN 95 HB3 -0.03 0.03 0.01 -0.04 2.02 1.99 1zhsA1 GLN 95 HG2 -0.10 0.03 -0.11 -0.04 2.40 2.17 1zhsA1 GLN 95 HG3 -0.06 0.02 -0.04 -0.04 2.39 2.26 1zhsA1 GLN 95 HE21 -0.04 -0.00 -0.08 -0.04 6.97 6.81 1zhsA1 GLN 95 HE22 -0.07 0.08 -0.11 -0.04 7.69 7.54 1zhsA1 TRP 96 H -0.05 0.34 0.26 -0.55 7.97 7.98 1zhsA1 TRP 96 HA 0.05 0.06 0.56 -0.75 4.62 4.54 1zhsA1 TRP 96 HB2 0.05 0.22 0.24 -0.04 3.23 3.70 1zhsA1 TRP 96 HB3 0.28 0.04 -0.23 -0.04 3.23 3.27 1zhsA1 TRP 96 HD1 0.16 0.21 -0.11 -0.04 7.22 7.44 1zhsA1 TRP 96 HE1 0.06 -0.04 0.00 -0.04 10.20 10.19 1zhsA1 TRP 96 HE3 -0.04 0.10 -0.18 -0.04 7.59 7.43 1zhsA1 TRP 96 HZ2 0.02 -0.16 -0.35 -0.04 7.44 6.92 1zhsA1 TRP 96 HZ3 -0.10 0.03 -0.14 -0.04 7.13 6.88 1zhsA1 TRP 96 HH2 -0.02 0.01 -0.29 -0.04 7.19 6.85 1zhsA1 ARG 97 H 0.21 0.62 0.33 -0.55 8.46 9.07 1zhsA1 ARG 97 HA -0.88 0.05 0.49 -0.75 4.34 3.24 1zhsA1 ARG 97 HB2 -0.27 0.03 0.10 -0.04 1.90 1.72 1zhsA1 ARG 97 HB3 -0.27 0.11 -0.22 -0.04 1.80 1.38 1zhsA1 ARG 97 HG2 -0.06 -0.05 -0.18 -0.04 1.67 1.34 1zhsA1 ARG 97 HG3 -0.07 -0.03 -0.47 -0.04 1.67 1.07 1zhsA1 ARG 97 HD2 -0.10 0.06 -0.09 -0.04 3.22 3.04 1zhsA1 ARG 97 HD3 -0.10 -0.01 -0.11 -0.04 3.22 2.97 1zhsA1 THR 98 H -0.26 0.17 0.15 -0.55 8.28 7.80 1zhsA1 THR 98 HA 0.05 0.03 0.88 -0.75 4.39 4.59 1zhsA1 THR 98 HB -0.05 0.00 0.13 -0.04 4.32 4.36 1zhsA1 THR 98 HG23 -0.04 0.01 -0.29 -0.04 1.22 0.86 1zhsA1 ILE 99 H -0.01 0.38 0.31 -0.55 8.25 8.38 1zhsA1 ILE 99 HA -0.03 0.19 0.78 -0.75 4.18 4.37 1zhsA1 ILE 99 HB -0.01 0.01 0.00 -0.04 1.89 1.86 1zhsA1 ILE 99 HG12 0.00 -0.04 -0.21 -0.04 1.49 1.20 1zhsA1 ILE 99 HG13 -0.01 0.02 -0.16 -0.04 1.21 1.02 1zhsA1 ILE 99 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.74 1zhsA1 ILE 99 HD13 0.01 0.00 -0.15 -0.04 0.88 0.70 1zhsA1 VAL 100 H -0.02 0.41 0.10 -0.55 8.24 8.18 1zhsA1 VAL 100 HA -0.00 0.19 0.75 -0.75 4.13 4.31 1zhsA1 VAL 100 HB -0.01 -0.15 0.14 -0.04 2.12 2.07 1zhsA1 VAL 100 HG13 0.01 0.05 -0.09 -0.04 0.97 0.90 1zhsA1 VAL 100 HG23 0.00 0.01 -0.19 -0.04 0.95 0.74 1zhsA1 GLU 101 H 0.00 0.20 0.01 -0.55 8.60 8.26 1zhsA1 GLU 101 HA 0.00 -0.03 0.34 -0.75 4.29 3.85 1zhsA1 GLU 101 HB2 0.02 0.03 0.10 -0.04 2.09 2.21 1zhsA1 GLU 101 HB3 0.04 0.03 0.08 -0.04 1.99 2.10 1zhsA1 GLU 101 HG2 0.07 -0.03 0.04 -0.04 2.34 2.38 1zhsA1 GLU 101 HG3 0.06 0.03 -0.00 -0.04 2.34 2.38 1zhsA1 GLY 102 H 0.01 0.10 0.14 -0.55 8.43 8.14 1zhsA1 GLY 102 HA2 0.35 -0.00 0.32 -0.51 4.01 4.17 1zhsA1 GLY 102 HA3 0.21 0.10 0.40 -0.51 4.01 4.22 1zhsA1 VAL 103 H -0.04 0.45 -0.36 -0.55 8.24 7.74 1zhsA1 VAL 103 HA 0.03 0.24 1.12 -0.75 4.13 4.77 1zhsA1 VAL 103 HB 0.00 -0.02 0.01 -0.04 2.12 2.07 1zhsA1 VAL 103 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1zhsA1 VAL 103 HG23 0.05 0.05 -0.20 -0.04 0.95 0.80 1zhsA1 MET 104 H -0.06 0.48 0.25 -0.55 8.47 8.58 1zhsA1 MET 104 HA -0.09 0.13 0.57 -0.75 4.52 4.38 1zhsA1 MET 104 HB2 -0.01 0.12 -0.30 -0.04 2.15 1.92 1zhsA1 MET 104 HB3 -0.01 -0.07 -0.03 -0.04 2.03 1.87 1zhsA1 MET 104 HG2 0.01 0.01 -0.07 -0.04 2.63 2.54 1zhsA1 MET 104 HG3 -0.00 0.06 -0.20 -0.04 2.56 2.37 1zhsA1 MET 104 HE3 0.01 0.05 0.02 -0.04 2.10 2.14 1zhsA1 SER 105 H -0.05 0.50 0.08 -0.55 8.46 8.44 1zhsA1 SER 105 HA 0.05 -0.01 1.08 -0.75 4.49 4.86 1zhsA1 SER 105 HB2 0.00 0.23 -0.00 -0.04 3.95 4.14 1zhsA1 SER 105 HB3 0.37 0.05 -0.05 -0.04 3.93 4.26 1zhsA1 VAL 106 H 0.16 0.70 0.39 -0.55 8.24 8.94 1zhsA1 VAL 106 HA 0.04 0.20 0.96 -0.75 4.13 4.58 1zhsA1 VAL 106 HB 0.02 0.10 -0.06 -0.04 2.12 2.13 1zhsA1 VAL 106 HG13 0.02 -0.04 -0.33 -0.04 0.97 0.58 1zhsA1 VAL 106 HG23 0.04 0.02 -0.12 -0.04 0.95 0.84 1zhsA1 ILE 107 H 0.01 0.54 0.25 -0.55 8.25 8.50 1zhsA1 ILE 107 HA 0.33 0.12 1.10 -0.75 4.18 4.97 1zhsA1 ILE 107 HB 0.22 0.05 0.02 -0.04 1.89 2.14 1zhsA1 ILE 107 HG12 -0.07 0.03 -0.08 -0.04 1.49 1.33 1zhsA1 ILE 107 HG13 -0.06 -0.04 -0.10 -0.04 1.21 0.97 1zhsA1 ILE 107 HG23 -0.18 -0.02 -0.13 -0.04 0.93 0.55 1zhsA1 ILE 107 HD13 -0.13 0.02 -0.18 -0.04 0.88 0.55 1zhsA1 GLN 108 H 0.27 0.70 0.33 -0.55 8.47 9.22 1zhsA1 GLN 108 HA -0.01 0.22 0.82 -0.75 4.36 4.64 1zhsA1 GLN 108 HB2 0.01 -0.06 -0.04 -0.04 2.15 2.01 1zhsA1 GLN 108 HB3 -0.01 -0.13 0.18 -0.04 2.02 2.02 1zhsA1 GLN 108 HG2 -0.07 0.09 -0.20 -0.04 2.40 2.18 1zhsA1 GLN 108 HG3 -0.07 0.01 -0.08 -0.04 2.39 2.21 1zhsA1 GLN 108 HE21 -0.07 -0.00 -0.08 -0.04 6.97 6.78 1zhsA1 GLN 108 HE22 -0.08 0.01 -0.13 -0.04 7.69 7.45 1zhsA1 ILE 109 H -0.10 0.73 0.46 -0.55 8.25 8.79 1zhsA1 ILE 109 HA -0.01 0.24 1.15 -0.75 4.18 4.81 1zhsA1 ILE 109 HB -0.25 0.03 -0.02 -0.04 1.89 1.61 1zhsA1 ILE 109 HG12 -0.24 0.05 0.01 -0.04 1.49 1.27 1zhsA1 ILE 109 HG13 -0.37 -0.07 -0.17 -0.04 1.21 0.55 1zhsA1 ILE 109 HG23 -0.12 -0.00 -0.24 -0.04 0.93 0.53 1zhsA1 ILE 109 HD13 -0.56 0.02 -0.15 -0.04 0.88 0.15 1zhsA1 LYS 110 H -0.09 0.61 0.30 -0.55 8.42 8.69 1zhsA1 LYS 110 HA -0.05 0.21 1.03 -0.75 4.32 4.76 1zhsA1 LYS 110 HB2 -0.04 -0.06 -0.13 -0.04 1.87 1.61 1zhsA1 LYS 110 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 1zhsA1 LYS 110 HG2 0.06 0.13 -0.41 -0.04 1.46 1.21 1zhsA1 LYS 110 HG3 0.03 -0.06 -0.12 -0.04 1.46 1.27 1zhsA1 LYS 110 HD2 -0.01 -0.04 -0.10 -0.04 1.69 1.50 1zhsA1 LYS 110 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.52 1zhsA1 LYS 110 HE2 0.03 0.08 -0.15 -0.04 2.99 2.91 1zhsA1 LYS 110 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.82 1zhsA1 TYR 111 H 0.24 0.71 0.33 -0.55 8.29 9.02 1zhsA1 TYR 111 HA 0.15 0.19 0.81 -0.75 4.56 4.96 1zhsA1 TYR 111 HB2 0.35 -0.10 0.13 -0.04 3.06 3.40 1zhsA1 TYR 111 HB3 0.28 0.06 -0.06 -0.04 2.98 3.23 1zhsA1 TYR 111 HD2 0.23 0.09 -0.03 -0.04 7.15 7.39 1zhsA1 TYR 111 HE2 0.14 0.11 -0.08 -0.04 6.85 6.98 1zhsA1 THR 112 H 0.30 0.33 0.17 -0.55 8.28 8.54 1zhsA1 THR 112 HA 0.10 0.29 0.92 -0.75 4.39 4.95 1zhsA1 THR 112 HB 0.12 0.09 0.03 -0.04 4.32 4.52 1zhsA1 THR 112 HG23 0.03 -0.01 -0.29 -0.04 1.22 0.91 1zhsA1 PHE 113 H -0.27 0.53 -0.11 -0.55 8.34 7.94 1zhsA1 PHE 113 HA 0.08 0.34 0.48 -0.75 4.62 4.77 1zhsA1 PHE 113 HB2 0.02 0.01 0.03 -0.04 3.15 3.17 1zhsA1 PHE 113 HB3 0.05 0.14 -0.26 -0.04 3.06 2.95 1zhsA1 PHE 113 HD2 0.03 -0.00 -0.28 -0.04 7.28 6.99 1zhsA1 PHE 113 HE2 -0.03 -0.02 -0.24 -0.04 7.38 7.05 1zhsA1 PHE 113 HZ 0.01 0.02 -0.13 -0.04 7.32 7.18