============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 1 0.840 -1.711 -12.972 7.521 -99.200 -91.000 PHE 4 1.000 -7.713 -14.115 -2.536 -99.200 -91.000 TYR 9 0.840 -13.221 -16.755 -4.849 -99.200 -91.000 PHE 14 1.000 -13.949 -25.645 -7.247 -99.200 -91.000 TRP 21 1.040 1.210 -20.446 0.829 -99.200 -91.000 TRP6 21 1.020 -0.093 -19.874 2.734 -99.200 -91.000 TYR 40 0.840 -7.155 -12.508 6.561 -99.200 -91.000 HIS 45 0.900 -5.608 -9.430 8.941 -99.200 -91.000 TYR 46 0.840 -13.358 -8.170 12.628 -99.200 -91.000 HIS 51 0.900 -12.555 -17.827 4.937 -99.200 -91.000 PHE 52 1.000 -9.040 -19.781 -2.050 -99.200 -91.000 PHE 53 1.000 -13.283 -24.224 3.585 -99.200 -91.000 PHE 54 1.000 -6.425 -26.375 -0.206 -99.200 -91.000 HIS 62 0.900 -15.891 -25.141 1.105 -99.200 -91.000 PHE 68 1.000 -15.797 -12.121 -7.301 -99.200 -91.000 TYR 79 0.840 -36.520 -18.152 4.293 -99.200 -91.000 PHE 90 1.000 -32.812 -19.245 -4.583 -99.200 -91.000 TRP 91 1.040 -30.708 -18.473 -9.483 -99.200 -91.000 TRP6 91 1.020 -29.952 -17.094 -7.728 -99.200 -91.000 TYR 106 0.840 -17.666 -28.403 -8.798 -99.200 -91.000 TRP 109 1.040 -11.446 -31.372 -9.250 -99.200 -91.000 TRP6 109 1.020 -12.966 -30.186 -10.575 -99.200 -91.000 TYR 119 0.840 -26.260 -19.179 -5.135 -99.200 -91.000 PHE 128 1.000 -20.481 -7.737 10.177 -99.200 -91.000 TYR 133 0.840 -26.952 -16.745 6.025 -99.200 -91.000 PHE 134 1.000 -32.439 -19.059 0.085 -99.200 -91.000 PHE 136 1.000 -30.217 -23.683 -5.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gmyA1 TYR 1 HA 0.05 0.07 0.18 -0.75 4.56 4.10 3gmyA1 TYR 1 HB2 -0.06 -0.07 -0.22 -0.04 3.06 2.68 3gmyA1 TYR 1 HB3 0.09 0.02 -0.20 -0.04 2.98 2.85 3gmyA1 TYR 1 HD2 -0.57 0.06 -0.25 -0.04 7.15 6.36 3gmyA1 TYR 1 HE2 -0.08 -0.01 -0.03 -0.04 6.85 6.69 3gmyA1 THR 2 H 0.21 0.57 0.30 -0.55 8.28 8.81 3gmyA1 THR 2 HA 0.18 0.04 0.26 -0.75 4.39 4.11 3gmyA1 THR 2 HB 0.07 0.04 -0.47 -0.04 4.32 3.92 3gmyA1 THR 2 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 3gmyA1 GLY 3 H 0.11 0.69 0.16 -0.55 8.43 8.84 3gmyA1 GLY 3 HA2 0.04 -0.06 0.35 -0.51 4.01 3.83 3gmyA1 GLY 3 HA3 0.06 0.08 0.53 -0.51 4.01 4.17 3gmyA1 PHE 4 H 0.24 0.63 -0.01 -0.55 8.34 8.65 3gmyA1 PHE 4 HA 0.02 0.10 0.61 -0.75 4.62 4.59 3gmyA1 PHE 4 HB2 0.01 0.05 -0.25 -0.04 3.15 2.92 3gmyA1 PHE 4 HB3 0.03 -0.09 -0.64 -0.04 3.06 2.31 3gmyA1 PHE 4 HD2 0.02 0.15 -0.13 -0.04 7.28 7.28 3gmyA1 PHE 4 HE2 0.16 -0.01 -0.12 -0.04 7.38 7.36 3gmyA1 PHE 4 HZ 0.60 -0.01 -0.14 -0.04 7.32 7.73 3gmyA1 THR 5 H -0.87 0.13 0.22 -0.55 8.28 7.21 3gmyA1 THR 5 HA -0.22 0.29 0.83 -0.75 4.39 4.54 3gmyA1 THR 5 HB -0.16 -0.04 0.13 -0.04 4.32 4.21 3gmyA1 THR 5 HG23 -0.09 0.12 -0.12 -0.04 1.22 1.09 3gmyA1 PRO 6 HA -0.23 0.10 0.52 -0.51 4.44 4.32 3gmyA1 PRO 6 HB2 -0.14 -0.02 0.08 -0.04 2.28 2.16 3gmyA1 PRO 6 HB3 -0.72 0.10 0.09 -0.04 2.02 1.45 3gmyA1 PRO 6 HG2 -0.27 0.07 0.15 -0.04 2.03 1.93 3gmyA1 PRO 6 HG3 -0.54 0.19 0.18 -0.04 2.03 1.82 3gmyA1 PRO 6 HD2 -0.18 0.08 0.26 -0.04 3.68 3.80 3gmyA1 PRO 6 HD3 -0.23 0.22 0.21 -0.04 3.65 3.81 3gmyA1 GLU 7 H -0.11 0.14 -0.16 -0.55 8.60 7.92 3gmyA1 GLU 7 HA 0.04 0.09 0.27 -0.75 4.29 3.94 3gmyA1 GLU 7 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 3gmyA1 GLU 7 HB3 -0.06 0.00 0.05 -0.04 1.99 1.94 3gmyA1 GLU 7 HG2 0.01 0.00 0.03 -0.04 2.34 2.33 3gmyA1 GLU 7 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.28 3gmyA1 ARG 8 H -0.21 0.05 -0.23 -0.55 8.46 7.52 3gmyA1 ARG 8 HA -0.04 0.09 0.55 -0.75 4.34 4.19 3gmyA1 ARG 8 HB2 -0.71 -0.06 0.16 -0.04 1.90 1.25 3gmyA1 ARG 8 HB3 0.02 0.07 -0.00 -0.04 1.80 1.84 3gmyA1 ARG 8 HG2 -0.04 0.07 0.06 -0.04 1.67 1.72 3gmyA1 ARG 8 HG3 -0.13 -0.15 0.08 -0.04 1.67 1.42 3gmyA1 ARG 8 HD2 -0.09 -0.14 0.15 -0.04 3.22 3.11 3gmyA1 ARG 8 HD3 0.07 0.18 -0.03 -0.04 3.22 3.39 3gmyA1 TYR 9 H -0.08 0.39 -0.19 -0.55 8.29 7.85 3gmyA1 TYR 9 HA 0.48 0.02 0.31 -0.75 4.56 4.62 3gmyA1 TYR 9 HB2 0.23 -0.01 0.05 -0.04 3.06 3.29 3gmyA1 TYR 9 HB3 0.25 0.14 0.12 -0.04 2.98 3.44 3gmyA1 TYR 9 HD2 0.44 -0.01 -0.11 -0.04 7.15 7.43 3gmyA1 TYR 9 HE2 0.05 0.05 -0.09 -0.04 6.85 6.81 3gmyA1 ASN 10 H 0.20 0.38 -0.24 -0.55 8.53 8.33 3gmyA1 ASN 10 HA 0.09 0.07 0.40 -0.75 4.76 4.56 3gmyA1 ASN 10 HB2 0.22 -0.01 0.06 -0.04 2.88 3.10 3gmyA1 ASN 10 HB3 0.10 0.05 0.08 -0.04 2.79 2.97 3gmyA1 ASN 10 HD21 0.03 -0.06 -0.06 -0.04 7.03 6.89 3gmyA1 ASN 10 HD22 0.04 0.02 -0.13 -0.04 7.74 7.63 3gmyA1 LYS 11 H 0.03 0.28 -0.35 -0.55 8.42 7.82 3gmyA1 LYS 11 HA -0.01 -0.01 0.42 -0.75 4.32 3.96 3gmyA1 LYS 11 HB2 -0.01 0.16 0.16 -0.04 1.87 2.14 3gmyA1 LYS 11 HB3 -0.02 -0.08 -0.09 -0.04 1.79 1.55 3gmyA1 LYS 11 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.39 3gmyA1 LYS 11 HG3 -0.00 0.07 0.02 -0.04 1.46 1.50 3gmyA1 LYS 11 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 3gmyA1 LYS 11 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 3gmyA1 LYS 11 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 3gmyA1 LYS 11 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3gmyA1 ILE 12 H -0.06 0.31 -0.40 -0.55 8.25 7.54 3gmyA1 ILE 12 HA -0.16 -0.04 0.47 -0.75 4.18 3.68 3gmyA1 ILE 12 HB -0.23 0.15 0.10 -0.04 1.89 1.87 3gmyA1 ILE 12 HG12 -0.19 -0.09 -0.05 -0.04 1.49 1.12 3gmyA1 ILE 12 HG13 -0.06 0.14 -0.06 -0.04 1.21 1.18 3gmyA1 ILE 12 HG23 -0.63 -0.05 -0.18 -0.04 0.93 0.03 3gmyA1 ILE 12 HD13 -0.18 -0.04 -0.16 -0.04 0.88 0.46 3gmyA1 GLN 13 H -0.22 0.13 0.16 -0.55 8.47 8.00 3gmyA1 GLN 13 HA -0.38 0.22 0.91 -0.75 4.36 4.36 3gmyA1 GLN 13 HB2 -0.12 -0.03 -0.00 -0.04 2.15 1.96 3gmyA1 GLN 13 HB3 -0.13 -0.04 0.03 -0.04 2.02 1.84 3gmyA1 GLN 13 HG2 -0.09 0.27 -0.29 -0.04 2.40 2.25 3gmyA1 GLN 13 HG3 -0.04 -0.08 -0.06 -0.04 2.39 2.17 3gmyA1 GLN 13 HE21 -0.04 -0.07 -0.05 -0.04 6.97 6.77 3gmyA1 GLN 13 HE22 -0.07 0.11 -0.41 -0.04 7.69 7.28 3gmyA1 PHE 14 H -0.42 0.10 0.11 -0.55 8.34 7.58 3gmyA1 PHE 14 HA -0.50 0.03 0.25 -0.75 4.62 3.65 3gmyA1 PHE 14 HB2 -2.00 -0.03 0.09 -0.04 3.15 1.17 3gmyA1 PHE 14 HB3 -1.77 0.07 0.09 -0.04 3.06 1.41 3gmyA1 PHE 14 HD2 -0.29 0.01 -0.13 -0.04 7.28 6.83 3gmyA1 PHE 14 HE2 0.08 0.01 -0.29 -0.04 7.38 7.14 3gmyA1 PHE 14 HZ 0.06 0.06 -0.11 -0.04 7.32 7.28 3gmyA1 GLY 15 H -0.35 0.65 0.24 -0.55 8.43 8.42 3gmyA1 GLY 15 HA2 0.08 -0.01 0.19 -0.51 4.01 3.76 3gmyA1 GLY 15 HA3 0.12 0.11 0.39 -0.51 4.01 4.12 3gmyA1 ASP 17 HA 0.07 0.18 0.21 -0.75 4.63 4.34 3gmyA1 ASP 17 HB2 0.03 0.10 0.22 -0.04 2.71 3.02 3gmyA1 ASP 17 HB3 0.01 -0.21 0.08 -0.04 2.70 2.54 3gmyA1 ARG 18 H -0.14 0.55 0.24 -0.55 8.46 8.55 3gmyA1 ARG 18 HA -0.47 0.03 0.33 -0.75 4.34 3.48 3gmyA1 ARG 18 HB2 -0.82 0.11 0.12 -0.04 1.90 1.26 3gmyA1 ARG 18 HB3 -0.39 -0.03 0.10 -0.04 1.80 1.43 3gmyA1 ARG 18 HG2 -0.53 -0.05 -0.10 -0.04 1.67 0.96 3gmyA1 ARG 18 HG3 -1.58 0.01 -0.05 -0.04 1.67 0.01 3gmyA1 ARG 18 HD2 -0.48 0.03 -0.02 -0.04 3.22 2.72 3gmyA1 ARG 18 HD3 -0.42 -0.02 -0.06 -0.04 3.22 2.68 3gmyA1 THR 19 H -0.11 0.13 -0.16 -0.55 8.28 7.59 3gmyA1 THR 19 HA -0.04 0.06 0.44 -0.75 4.39 4.10 3gmyA1 THR 19 HB 0.00 0.02 0.01 -0.04 4.32 4.32 3gmyA1 THR 19 HG23 -0.11 0.00 0.03 -0.04 1.22 1.11 3gmyA1 LEU 20 H 0.02 0.31 -0.25 -0.55 8.37 7.90 3gmyA1 LEU 20 HA 0.04 0.02 0.46 -0.75 4.35 4.12 3gmyA1 LEU 20 HB2 0.02 -0.06 0.09 -0.04 1.64 1.64 3gmyA1 LEU 20 HB3 0.02 0.26 0.19 -0.04 1.64 2.07 3gmyA1 LEU 20 HG -0.01 0.03 -0.13 -0.04 1.64 1.49 3gmyA1 LEU 20 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 3gmyA1 LEU 20 HD23 0.01 0.02 -0.02 -0.04 0.89 0.85 3gmyA1 VAL 21 H 0.05 0.59 -0.00 -0.55 8.24 8.33 3gmyA1 VAL 21 HA -0.08 0.06 0.32 -0.75 4.13 3.68 3gmyA1 VAL 21 HB 0.20 0.02 0.06 -0.04 2.12 2.37 3gmyA1 VAL 21 HG13 -0.43 -0.01 -0.15 -0.04 0.97 0.34 3gmyA1 VAL 21 HG23 0.04 0.06 -0.01 -0.04 0.95 1.00 3gmyA1 TRP 22 H 0.23 0.58 -0.17 -0.55 7.97 8.06 3gmyA1 TRP 22 HA -0.04 0.01 0.39 -0.75 4.62 4.23 3gmyA1 TRP 22 HB2 -0.09 0.06 0.09 -0.04 3.23 3.25 3gmyA1 TRP 22 HB3 -0.06 0.11 0.14 -0.04 3.23 3.38 3gmyA1 TRP 22 HD1 -0.03 0.05 -0.09 -0.04 7.22 7.11 3gmyA1 TRP 22 HE1 -0.01 -0.02 -0.03 -0.04 10.20 10.09 3gmyA1 TRP 22 HE3 -0.06 0.02 -0.11 -0.04 7.59 7.40 3gmyA1 TRP 22 HZ2 -0.01 0.00 -0.14 -0.04 7.44 7.25 3gmyA1 TRP 22 HZ3 -0.10 0.01 -0.48 -0.04 7.13 6.52 3gmyA1 TRP 22 HH2 -0.07 0.06 -0.36 -0.04 7.19 6.78 3gmyA1 GLN 23 H 0.16 0.48 -0.22 -0.55 8.47 8.34 3gmyA1 GLN 23 HA -0.02 -0.04 0.34 -0.75 4.36 3.88 3gmyA1 GLN 23 HB2 0.10 -0.03 0.11 -0.04 2.15 2.29 3gmyA1 GLN 23 HB3 0.05 0.11 0.20 -0.04 2.02 2.34 3gmyA1 GLN 23 HG2 0.01 0.05 -0.26 -0.04 2.40 2.17 3gmyA1 GLN 23 HG3 0.02 -0.05 -0.02 -0.04 2.39 2.30 3gmyA1 GLN 23 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 3gmyA1 GLN 23 HE22 0.02 0.00 -0.03 -0.04 7.69 7.63 3gmyA1 LEU 24 H 0.01 0.62 -0.06 -0.55 8.37 8.39 3gmyA1 LEU 24 HA -0.01 0.01 0.33 -0.75 4.35 3.92 3gmyA1 LEU 24 HB2 -0.03 0.07 0.07 -0.04 1.64 1.71 3gmyA1 LEU 24 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.56 3gmyA1 LEU 24 HG -0.00 0.01 0.06 -0.04 1.64 1.66 3gmyA1 LEU 24 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3gmyA1 LEU 24 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 3gmyA1 ALA 25 H -0.03 0.52 -0.30 -0.55 8.40 8.05 3gmyA1 ALA 25 HA 0.30 0.05 0.53 -0.75 4.34 4.46 3gmyA1 ALA 25 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 3gmyA1 GLY 26 H -0.13 0.35 -0.32 -0.55 8.43 7.78 3gmyA1 GLY 26 HA2 -0.08 0.04 0.23 -0.51 4.01 3.69 3gmyA1 GLY 26 HA3 -0.05 0.18 0.75 -0.51 4.01 4.37 3gmyA1 ALA 27 H -0.65 0.40 0.10 -0.55 8.40 7.70 3gmyA1 ALA 27 HA -2.35 0.02 0.25 -0.75 4.34 1.50 3gmyA1 ALA 27 HB3 -0.20 0.03 -0.09 -0.04 1.41 1.10 3gmyA1 ASP 28 H -0.05 0.10 0.20 -0.55 8.40 8.10 3gmyA1 ASP 28 HA 0.04 0.22 0.36 -0.75 4.63 4.50 3gmyA1 ASP 28 HB2 0.11 -0.04 0.12 -0.04 2.71 2.86 3gmyA1 ASP 28 HB3 0.16 0.05 0.03 -0.04 2.70 2.90 3gmyA1 GLN 29 H -0.05 0.12 -0.03 -0.55 8.47 7.95 3gmyA1 GLN 29 HA 0.06 0.03 0.60 -0.75 4.36 4.30 3gmyA1 GLN 29 HB2 -0.02 0.21 0.10 -0.04 2.15 2.40 3gmyA1 GLN 29 HB3 0.02 0.00 0.08 -0.04 2.02 2.09 3gmyA1 GLN 29 HG2 0.00 -0.02 0.06 -0.04 2.40 2.40 3gmyA1 GLN 29 HG3 0.02 -0.05 0.07 -0.04 2.39 2.38 3gmyA1 GLN 29 HE21 0.02 -0.09 0.07 -0.04 6.97 6.92 3gmyA1 GLN 29 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 3gmyA1 SER 30 H -0.14 0.24 -0.47 -0.55 8.46 7.55 3gmyA1 SER 30 HA 0.14 0.09 0.82 -0.75 4.49 4.79 3gmyA1 SER 30 HB2 -0.08 -0.04 -0.28 -0.04 3.95 3.51 3gmyA1 SER 30 HB3 0.10 -0.11 -0.09 -0.04 3.93 3.79 3gmyA1 CYS 31 H -0.32 0.36 0.03 -0.55 8.50 8.02 3gmyA1 CYS 31 HA -0.38 0.28 1.13 -0.75 4.58 4.86 3gmyA1 CYS 31 HB2 -1.36 -0.04 -0.11 -0.04 2.97 1.42 3gmyA1 CYS 31 HB3 -0.26 -0.02 -0.12 -0.04 2.97 2.53 3gmyA1 SER 32 H -0.24 0.73 0.38 -0.55 8.46 8.79 3gmyA1 SER 32 HA 0.09 0.13 0.84 -0.75 4.49 4.79 3gmyA1 SER 32 HB2 -0.38 0.10 -0.04 -0.04 3.95 3.59 3gmyA1 SER 32 HB3 -0.15 0.01 0.12 -0.04 3.93 3.88 3gmyA1 ASP 33 H 0.13 0.22 0.09 -0.55 8.40 8.29 3gmyA1 ASP 33 HA 0.01 0.12 0.93 -0.75 4.63 4.94 3gmyA1 ASP 33 HB2 -0.60 0.02 0.03 -0.04 2.71 2.12 3gmyA1 ASP 33 HB3 -0.24 0.02 0.20 -0.04 2.70 2.63 3gmyA1 GLN 34 H -0.07 0.54 0.24 -0.55 8.47 8.64 3gmyA1 GLN 34 HA -0.04 0.12 0.58 -0.75 4.36 4.27 3gmyA1 GLN 34 HB2 -0.11 0.07 0.01 -0.04 2.15 2.08 3gmyA1 GLN 34 HB3 -0.05 -0.04 0.14 -0.04 2.02 2.02 3gmyA1 GLN 34 HG2 -0.11 0.01 -0.13 -0.04 2.40 2.13 3gmyA1 GLN 34 HG3 -0.14 0.02 -0.09 -0.04 2.39 2.14 3gmyA1 GLN 34 HE21 0.01 0.01 -0.07 -0.04 6.97 6.88 3gmyA1 GLN 34 HE22 -0.03 -0.01 -0.14 -0.04 7.69 7.47 3gmyA1 VAL 35 H -0.07 0.11 -0.33 -0.55 8.24 7.40 3gmyA1 VAL 35 HA -0.07 0.01 0.27 -0.75 4.13 3.59 3gmyA1 VAL 35 HB -0.02 0.16 0.26 -0.04 2.12 2.49 3gmyA1 VAL 35 HG13 -0.02 -0.00 -0.07 -0.04 0.97 0.83 3gmyA1 VAL 35 HG23 -0.05 -0.01 -0.22 -0.04 0.95 0.64 3gmyA1 GLU 36 H -0.01 0.49 0.13 -0.55 8.60 8.67 3gmyA1 GLU 36 HA 0.07 0.05 0.41 -0.75 4.29 4.07 3gmyA1 GLU 36 HB2 0.04 -0.01 0.12 -0.04 2.09 2.19 3gmyA1 GLU 36 HB3 0.02 0.04 0.05 -0.04 1.99 2.06 3gmyA1 GLU 36 HG2 0.15 -0.00 0.08 -0.04 2.34 2.53 3gmyA1 GLU 36 HG3 0.09 -0.02 0.01 -0.04 2.34 2.38 3gmyA1 ARG 37 H -0.08 0.13 -0.46 -0.55 8.46 7.50 3gmyA1 ARG 37 HA -0.21 0.20 0.59 -0.75 4.34 4.16 3gmyA1 ARG 37 HB2 -1.27 0.08 0.01 -0.04 1.90 0.68 3gmyA1 ARG 37 HB3 -0.64 0.03 -0.40 -0.04 1.80 0.75 3gmyA1 ARG 37 HG2 -0.25 -0.10 -0.21 -0.04 1.67 1.06 3gmyA1 ARG 37 HG3 -0.44 0.01 -0.51 -0.04 1.67 0.70 3gmyA1 ARG 37 HD2 -0.42 0.01 -0.17 -0.04 3.22 2.60 3gmyA1 ARG 37 HD3 -0.53 0.02 -0.15 -0.04 3.22 2.52 3gmyA1 ILE 38 H -0.10 0.67 0.35 -0.55 8.25 8.62 3gmyA1 ILE 38 HA -0.00 0.13 1.01 -0.75 4.18 4.56 3gmyA1 ILE 38 HB 0.35 -0.02 0.12 -0.04 1.89 2.30 3gmyA1 ILE 38 HG12 0.16 -0.02 -0.00 -0.04 1.49 1.60 3gmyA1 ILE 38 HG13 0.13 -0.05 -0.18 -0.04 1.21 1.07 3gmyA1 ILE 38 HG23 0.28 0.02 -0.25 -0.04 0.93 0.94 3gmyA1 ILE 38 HD13 0.27 -0.01 -0.09 -0.04 0.88 1.01 3gmyA1 ILE 39 H -0.19 0.63 0.33 -0.55 8.25 8.47 3gmyA1 ILE 39 HA -0.60 0.29 1.09 -0.75 4.18 4.19 3gmyA1 ILE 39 HB -0.41 -0.06 0.14 -0.04 1.89 1.52 3gmyA1 ILE 39 HG12 -1.27 0.05 -0.12 -0.04 1.49 0.11 3gmyA1 ILE 39 HG13 -0.47 -0.13 -0.31 -0.04 1.21 0.26 3gmyA1 ILE 39 HG23 -0.90 0.02 -0.17 -0.04 0.93 -0.15 3gmyA1 ILE 39 HD13 -0.23 0.00 -0.08 -0.04 0.88 0.52 3gmyA1 CYS 40 H -0.54 0.75 0.32 -0.55 8.50 8.48 3gmyA1 CYS 40 HA -0.40 0.26 1.00 -0.75 4.58 4.69 3gmyA1 CYS 40 HB2 -1.10 -0.05 0.07 -0.04 2.97 1.84 3gmyA1 CYS 40 HB3 -0.59 0.09 -0.15 -0.04 2.97 2.27 3gmyA1 TYR 41 H 0.06 0.80 0.23 -0.55 8.29 8.82 3gmyA1 TYR 41 HA 0.07 0.15 0.61 -0.75 4.56 4.63 3gmyA1 TYR 41 HB2 0.13 0.02 -0.17 -0.04 3.06 2.99 3gmyA1 TYR 41 HB3 0.22 0.17 -0.09 -0.04 2.98 3.24 3gmyA1 TYR 41 HD2 -0.14 0.13 -0.09 -0.04 7.15 7.01 3gmyA1 TYR 41 HE2 -0.27 0.07 -0.04 -0.04 6.85 6.57 3gmyA1 ASN 42 H 0.23 0.75 0.30 -0.55 8.53 9.26 3gmyA1 ASN 42 HA 0.17 0.26 0.77 -0.75 4.76 5.20 3gmyA1 ASN 42 HB2 0.10 -0.01 0.11 -0.04 2.88 3.04 3gmyA1 ASN 42 HB3 0.12 -0.02 0.18 -0.04 2.79 3.03 3gmyA1 ASN 42 HD21 -0.02 -0.14 0.05 -0.04 7.03 6.88 3gmyA1 ASN 42 HD22 -0.01 0.40 0.22 -0.04 7.74 8.31 3gmyA1 ASN 43 H 0.21 0.35 0.05 -0.55 8.53 8.60 3gmyA1 ASN 43 HA 0.09 0.08 0.75 -0.75 4.76 4.93 3gmyA1 ASN 43 HB2 0.03 -0.01 0.20 -0.04 2.88 3.05 3gmyA1 ASN 43 HB3 0.05 0.07 -0.20 -0.04 2.79 2.66 3gmyA1 ASN 43 HD21 0.05 -0.02 0.04 -0.04 7.03 7.06 3gmyA1 ASN 43 HD22 0.05 0.03 -0.07 -0.04 7.74 7.70 3gmyA1 PRO 44 HA -0.23 0.40 0.42 -0.51 4.44 4.52 3gmyA1 PRO 44 HB2 -0.13 -0.10 0.02 -0.04 2.28 2.03 3gmyA1 PRO 44 HB3 -0.17 0.02 0.11 -0.04 2.02 1.94 3gmyA1 PRO 44 HG2 -0.04 -0.06 0.07 -0.04 2.03 1.96 3gmyA1 PRO 44 HG3 -0.03 0.14 0.01 -0.04 2.03 2.11 3gmyA1 PRO 44 HD2 -0.01 -0.00 0.22 -0.04 3.68 3.84 3gmyA1 PRO 44 HD3 0.03 0.10 0.25 -0.04 3.65 3.99 3gmyA1 ASP 45 H -0.07 0.05 -0.33 -0.55 8.40 7.50 3gmyA1 ASP 45 HA -0.16 0.02 0.68 -0.75 4.63 4.42 3gmyA1 ASP 45 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 3gmyA1 ASP 45 HB3 0.03 0.02 0.13 -0.04 2.70 2.84 3gmyA1 HIS 46 H -0.22 0.15 0.19 -0.55 8.41 7.98 3gmyA1 HIS 46 HA 0.01 0.25 0.37 -0.75 4.63 4.51 3gmyA1 HIS 46 HB2 -0.29 -0.07 0.08 -0.04 3.26 2.94 3gmyA1 HIS 46 HB3 -0.33 -0.02 0.07 -0.04 3.20 2.88 3gmyA1 HIS 46 HD2 -0.43 0.12 -0.30 -0.04 6.97 6.32 3gmyA1 HIS 46 HE1 -0.26 -0.05 0.02 -0.04 7.75 7.42 3gmyA1 TYR 47 H 0.01 -0.07 -0.21 -0.55 8.29 7.47 3gmyA1 TYR 47 HA 0.19 0.19 0.70 -0.75 4.56 4.89 3gmyA1 TYR 47 HB2 0.12 -0.05 -0.01 -0.04 3.06 3.08 3gmyA1 TYR 47 HB3 0.20 0.02 0.09 -0.04 2.98 3.25 3gmyA1 TYR 47 HD2 0.12 0.03 0.01 -0.04 7.15 7.26 3gmyA1 TYR 47 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.83 3gmyA1 GLY 48 H 0.19 0.40 -0.43 -0.55 8.43 8.05 3gmyA1 GLY 48 HA2 0.11 0.02 0.32 -0.51 4.01 3.95 3gmyA1 GLY 48 HA3 0.12 0.02 0.31 -0.51 4.01 3.95 3gmyA1 PRO 49 HA 0.03 0.07 0.32 -0.51 4.44 4.34 3gmyA1 PRO 49 HB2 0.03 -0.04 0.02 -0.04 2.28 2.25 3gmyA1 PRO 49 HB3 -0.04 0.12 -0.21 -0.04 2.02 1.85 3gmyA1 PRO 49 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.09 3gmyA1 PRO 49 HG3 -0.01 0.15 0.10 -0.04 2.03 2.23 3gmyA1 PRO 49 HD2 0.06 0.03 0.21 -0.04 3.68 3.94 3gmyA1 PRO 49 HD3 0.04 0.09 0.20 -0.04 3.65 3.95 3gmyA1 GLN 50 H 0.01 0.24 0.24 -0.55 8.47 8.41 3gmyA1 GLN 50 HA 0.07 0.14 0.76 -0.75 4.36 4.58 3gmyA1 GLN 50 HB2 -0.25 0.01 -0.03 -0.04 2.15 1.83 3gmyA1 GLN 50 HB3 -0.04 0.07 -0.17 -0.04 2.02 1.84 3gmyA1 GLN 50 HG2 0.05 0.03 -0.09 -0.04 2.40 2.35 3gmyA1 GLN 50 HG3 -0.01 -0.11 -0.19 -0.04 2.39 2.04 3gmyA1 GLN 50 HE21 0.30 0.26 -0.05 -0.04 6.97 7.44 3gmyA1 GLN 50 HE22 0.22 0.42 -0.32 -0.04 7.69 7.97 3gmyA1 GLY 51 H -0.27 0.53 0.31 -0.55 8.43 8.46 3gmyA1 GLY 51 HA2 -0.13 0.24 1.06 -0.51 4.01 4.68 3gmyA1 GLY 51 HA3 -0.18 -0.02 0.35 -0.51 4.01 3.65 3gmyA1 HIS 52 H -0.26 0.74 0.37 -0.55 8.41 8.71 3gmyA1 HIS 52 HA -0.56 0.38 1.22 -0.75 4.63 4.91 3gmyA1 HIS 52 HB2 -0.15 -0.07 0.06 -0.04 3.26 3.06 3gmyA1 HIS 52 HB3 -0.52 -0.02 0.01 -0.04 3.20 2.62 3gmyA1 HIS 52 HD2 -0.34 -0.04 -1.05 -0.04 6.97 5.50 3gmyA1 HIS 52 HE1 -0.03 -0.01 -0.11 -0.04 7.75 7.55 3gmyA1 PHE 53 H -0.35 0.53 0.37 -0.55 8.34 8.34 3gmyA1 PHE 53 HA -0.09 0.42 1.21 -0.75 4.62 5.40 3gmyA1 PHE 53 HB2 -0.02 -0.10 0.07 -0.04 3.15 3.05 3gmyA1 PHE 53 HB3 -0.33 -0.01 0.03 -0.04 3.06 2.71 3gmyA1 PHE 53 HD2 -0.15 0.01 -0.06 -0.04 7.28 7.04 3gmyA1 PHE 53 HE2 -0.39 0.03 -0.10 -0.04 7.38 6.88 3gmyA1 PHE 53 HZ 0.37 -0.00 -0.09 -0.04 7.32 7.56 3gmyA1 PHE 54 H 0.06 0.62 0.39 -0.55 8.34 8.86 3gmyA1 PHE 54 HA -0.04 0.20 1.03 -0.75 4.62 5.05 3gmyA1 PHE 54 HB2 0.01 -0.07 -0.02 -0.04 3.15 3.03 3gmyA1 PHE 54 HB3 0.02 0.12 0.13 -0.04 3.06 3.29 3gmyA1 PHE 54 HD2 -0.27 0.14 -0.13 -0.04 7.28 6.98 3gmyA1 PHE 54 HE2 -0.25 0.01 -0.22 -0.04 7.38 6.87 3gmyA1 PHE 54 HZ -0.08 0.00 -0.15 -0.04 7.32 7.05 3gmyA1 PHE 55 H 0.32 0.31 0.17 -0.55 8.34 8.58 3gmyA1 PHE 55 HA 0.14 0.20 0.88 -0.75 4.62 5.09 3gmyA1 PHE 55 HB2 0.06 0.08 0.00 -0.04 3.15 3.25 3gmyA1 PHE 55 HB3 0.06 -0.08 -0.14 -0.04 3.06 2.86 3gmyA1 PHE 55 HD2 0.04 0.01 -0.54 -0.04 7.28 6.75 3gmyA1 PHE 55 HE2 0.00 0.03 -0.25 -0.04 7.38 7.12 3gmyA1 PHE 55 HZ -0.01 0.03 -0.14 -0.04 7.32 7.16 3gmyA1 ASN 56 H 0.23 0.50 0.23 -0.55 8.53 8.94 3gmyA1 ASN 56 HA 0.15 0.22 0.77 -0.75 4.76 5.14 3gmyA1 ASN 56 HB2 0.12 -0.09 0.27 -0.04 2.88 3.14 3gmyA1 ASN 56 HB3 0.16 0.18 0.16 -0.04 2.79 3.25 3gmyA1 ASN 56 HD21 0.18 0.02 0.01 -0.04 7.03 7.20 3gmyA1 ASN 56 HD22 0.18 0.22 0.05 -0.04 7.74 8.15 3gmyA1 ALA 57 H 0.10 0.21 0.18 -0.55 8.40 8.34 3gmyA1 ALA 57 HA 0.07 0.13 0.42 -0.75 4.34 4.21 3gmyA1 ALA 57 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 3gmyA1 ALA 58 H 0.10 0.04 -0.28 -0.55 8.40 7.71 3gmyA1 ALA 58 HA 0.05 0.20 0.62 -0.75 4.34 4.45 3gmyA1 ALA 58 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 3gmyA1 ASP 59 H 0.11 0.52 -0.60 -0.55 8.40 7.88 3gmyA1 ASP 59 HA 0.10 0.11 0.18 -0.75 4.63 4.26 3gmyA1 ASP 59 HB2 -0.02 0.09 -0.38 -0.04 2.71 2.36 3gmyA1 ASP 59 HB3 -0.07 -0.16 0.29 -0.04 2.70 2.72 3gmyA1 LYS 60 H 0.21 -0.00 -0.23 -0.55 8.42 7.85 3gmyA1 LYS 60 HA 0.21 0.24 0.64 -0.75 4.32 4.65 3gmyA1 LYS 60 HB2 0.20 -0.05 -0.03 -0.04 1.87 1.96 3gmyA1 LYS 60 HB3 0.17 0.07 0.03 -0.04 1.79 2.02 3gmyA1 LYS 60 HG2 0.13 -0.10 -0.21 -0.04 1.46 1.24 3gmyA1 LYS 60 HG3 0.16 0.03 -0.03 -0.04 1.46 1.58 3gmyA1 LYS 60 HD2 0.11 0.29 0.05 -0.04 1.69 2.10 3gmyA1 LYS 60 HD3 0.10 -0.03 -0.37 -0.04 1.68 1.34 3gmyA1 LYS 60 HE2 0.07 0.12 -0.02 -0.04 2.99 3.11 3gmyA1 LYS 60 HE3 0.08 -0.04 0.02 -0.04 2.99 3.01 3gmyA1 LEU 61 H 0.15 0.22 0.06 -0.55 8.37 8.24 3gmyA1 LEU 61 HA -0.35 0.18 0.51 -0.75 4.35 3.94 3gmyA1 LEU 61 HB2 -0.08 0.04 0.06 -0.04 1.64 1.61 3gmyA1 LEU 61 HB3 -0.19 -0.04 0.17 -0.04 1.64 1.54 3gmyA1 LEU 61 HG -0.22 -0.12 -0.29 -0.04 1.64 0.97 3gmyA1 LEU 61 HD13 -0.42 0.10 0.01 -0.04 0.93 0.58 3gmyA1 LEU 61 HD23 -0.51 0.01 -0.41 -0.04 0.89 -0.06 3gmyA1 ILE 62 H -0.01 0.67 0.46 -0.55 8.25 8.81 3gmyA1 ILE 62 HA 0.26 0.22 1.16 -0.75 4.18 5.06 3gmyA1 ILE 62 HB 0.17 -0.04 -0.08 -0.04 1.89 1.89 3gmyA1 ILE 62 HG12 0.13 -0.06 -0.19 -0.04 1.49 1.34 3gmyA1 ILE 62 HG13 0.17 0.02 -0.37 -0.04 1.21 0.99 3gmyA1 ILE 62 HG23 0.22 0.03 -0.10 -0.04 0.93 1.04 3gmyA1 ILE 62 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.83 3gmyA1 HIS 63 H 0.17 0.22 0.15 -0.55 8.41 8.40 3gmyA1 HIS 63 HA 0.23 0.30 0.97 -0.75 4.63 5.38 3gmyA1 HIS 63 HB2 -0.02 0.04 -0.35 -0.04 3.26 2.89 3gmyA1 HIS 63 HB3 0.11 -0.13 0.02 -0.04 3.20 3.15 3gmyA1 HIS 63 HD2 0.02 0.19 -0.30 -0.04 6.97 6.83 3gmyA1 HIS 63 HE1 -0.78 -0.01 -0.12 -0.04 7.75 6.79 3gmyA1 LYS 64 H 0.42 0.62 0.37 -0.55 8.42 9.27 3gmyA1 LYS 64 HA 0.16 0.27 1.00 -0.75 4.32 4.99 3gmyA1 LYS 64 HB2 0.13 -0.04 0.17 -0.04 1.87 2.09 3gmyA1 LYS 64 HB3 -0.05 0.07 0.04 -0.04 1.79 1.82 3gmyA1 LYS 64 HG2 0.10 0.04 -0.06 -0.04 1.46 1.49 3gmyA1 LYS 64 HG3 -0.31 -0.18 -0.30 -0.04 1.46 0.64 3gmyA1 LYS 64 HD2 -0.78 -0.02 -0.19 -0.04 1.69 0.65 3gmyA1 LYS 64 HD3 -0.51 -0.07 -0.06 -0.04 1.68 1.01 3gmyA1 LYS 64 HE2 -0.99 -0.09 -0.04 -0.04 2.99 1.83 3gmyA1 LYS 64 HE3 -0.48 -0.02 -0.01 -0.04 2.99 2.45 3gmyA1 ARG 65 H 0.03 0.67 0.41 -0.55 8.46 9.01 3gmyA1 ARG 65 HA 0.16 0.38 0.98 -0.75 4.34 5.10 3gmyA1 ARG 65 HB2 0.19 -0.07 -0.07 -0.04 1.90 1.91 3gmyA1 ARG 65 HB3 0.09 -0.09 0.08 -0.04 1.80 1.83 3gmyA1 ARG 65 HG2 -0.11 0.03 -0.05 -0.04 1.67 1.49 3gmyA1 ARG 65 HG3 0.06 0.09 0.05 -0.04 1.67 1.83 3gmyA1 ARG 65 HD2 0.15 -0.05 -0.09 -0.04 3.22 3.18 3gmyA1 ARG 65 HD3 0.01 -0.05 -0.09 -0.04 3.22 3.05 3gmyA1 GLN 66 H 0.03 0.72 0.30 -0.55 8.47 8.97 3gmyA1 GLN 66 HA -0.14 0.28 0.87 -0.75 4.36 4.62 3gmyA1 GLN 66 HB2 -0.27 -0.07 0.12 -0.04 2.15 1.89 3gmyA1 GLN 66 HB3 -0.57 0.01 -0.12 -0.04 2.02 1.29 3gmyA1 GLN 66 HG2 -0.05 -0.03 -0.06 -0.04 2.40 2.23 3gmyA1 GLN 66 HG3 0.06 0.19 0.06 -0.04 2.39 2.65 3gmyA1 GLN 66 HE21 0.13 0.07 -0.18 -0.04 6.97 6.96 3gmyA1 GLN 66 HE22 0.13 0.44 -0.10 -0.04 7.69 8.12 3gmyA1 GLU 68 HA -0.03 -0.01 0.13 -0.75 4.29 3.62 3gmyA1 GLU 68 HB2 -0.02 -0.07 0.02 -0.04 2.09 1.97 3gmyA1 GLU 68 HB3 -0.04 0.02 0.13 -0.04 1.99 2.06 3gmyA1 GLU 68 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.34 3gmyA1 GLU 68 HG3 0.00 0.05 -0.06 -0.04 2.34 2.29 3gmyA1 LEU 69 H -0.12 0.16 0.04 -0.55 8.37 7.91 3gmyA1 LEU 69 HA -0.28 0.15 0.90 -0.75 4.35 4.37 3gmyA1 LEU 69 HB2 -0.40 0.02 0.01 -0.04 1.64 1.23 3gmyA1 LEU 69 HB3 -0.69 -0.06 -0.00 -0.04 1.64 0.85 3gmyA1 LEU 69 HG -0.11 -0.03 -0.05 -0.04 1.64 1.41 3gmyA1 LEU 69 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.62 3gmyA1 LEU 69 HD23 -0.07 0.00 -0.23 -0.04 0.89 0.56 3gmyA1 PHE 70 H -0.02 0.09 -0.23 -0.55 8.34 7.63 3gmyA1 PHE 70 HA -0.02 0.19 0.70 -0.75 4.62 4.73 3gmyA1 PHE 70 HB2 -0.02 -0.01 0.11 -0.04 3.15 3.19 3gmyA1 PHE 70 HB3 0.01 0.03 0.07 -0.04 3.06 3.12 3gmyA1 PHE 70 HD2 -0.11 0.02 -0.05 -0.04 7.28 7.09 3gmyA1 PHE 70 HE2 -0.08 -0.02 -0.06 -0.04 7.38 7.18 3gmyA1 PHE 70 HZ 0.08 0.04 -0.03 -0.04 7.32 7.37 3gmyA1 PRO 71 HA 0.06 0.05 0.43 -0.51 4.44 4.47 3gmyA1 PRO 71 HB2 0.01 0.17 -0.08 -0.04 2.28 2.34 3gmyA1 PRO 71 HB3 -0.00 0.00 0.05 -0.04 2.02 2.03 3gmyA1 PRO 71 HG2 0.00 0.04 -0.07 -0.04 2.03 1.95 3gmyA1 PRO 71 HG3 -0.02 0.05 -0.04 -0.04 2.03 1.98 3gmyA1 PRO 71 HD2 -0.01 0.12 -0.10 -0.04 3.68 3.65 3gmyA1 PRO 71 HD3 -0.06 0.11 -0.60 -0.04 3.65 3.05 3gmyA1 ALA 72 H 0.06 0.04 0.05 -0.55 8.40 8.01 3gmyA1 ALA 72 HA 0.07 0.20 0.25 -0.75 4.34 4.10 3gmyA1 ALA 72 HB3 0.07 -0.03 -0.29 -0.04 1.41 1.11 3gmyA1 PRO 73 HA 0.02 0.09 0.34 -0.51 4.44 4.38 3gmyA1 PRO 73 HB2 0.01 -0.05 -0.06 -0.04 2.28 2.13 3gmyA1 PRO 73 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 3gmyA1 PRO 73 HG2 0.00 -0.06 0.17 -0.04 2.03 2.11 3gmyA1 PRO 73 HG3 0.00 -0.04 0.08 -0.04 2.03 2.03 3gmyA1 PRO 73 HD2 0.03 0.15 0.25 -0.04 3.68 4.06 3gmyA1 PRO 73 HD3 0.04 0.20 0.20 -0.04 3.65 4.05 3gmyA1 LYS 74 H 0.02 0.60 -0.07 -0.55 8.42 8.42 3gmyA1 LYS 74 HA 0.01 0.16 0.63 -0.75 4.32 4.37 3gmyA1 LYS 74 HB2 0.01 -0.09 0.01 -0.04 1.87 1.75 3gmyA1 LYS 74 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 3gmyA1 LYS 74 HG2 0.00 -0.07 -0.72 -0.04 1.46 0.64 3gmyA1 LYS 74 HG3 -0.00 -0.09 -0.10 -0.04 1.46 1.23 3gmyA1 LYS 74 HD2 0.00 -0.09 -0.02 -0.04 1.69 1.54 3gmyA1 LYS 74 HD3 0.00 0.10 0.10 -0.04 1.68 1.84 3gmyA1 LYS 74 HE2 0.00 0.23 0.04 -0.04 2.99 3.22 3gmyA1 LYS 74 HE3 0.00 -0.09 -0.06 -0.04 2.99 2.80 3gmyA1 PRO 75 HA 0.04 0.07 0.44 -0.51 4.44 4.48 3gmyA1 PRO 75 HB2 0.02 -0.16 -0.50 -0.04 2.28 1.59 3gmyA1 PRO 75 HB3 0.02 0.09 -0.19 -0.04 2.02 1.90 3gmyA1 PRO 75 HG2 0.01 -0.18 -0.34 -0.04 2.03 1.48 3gmyA1 PRO 75 HG3 0.01 0.14 -0.18 -0.04 2.03 1.96 3gmyA1 PRO 75 HD2 0.01 0.02 -0.05 -0.04 3.68 3.62 3gmyA1 PRO 75 HD3 0.02 0.29 -0.54 -0.04 3.65 3.37 3gmyA1 THR 76 H 0.04 0.17 0.19 -0.55 8.28 8.13 3gmyA1 THR 76 HA 0.02 0.21 0.68 -0.75 4.39 4.55 3gmyA1 THR 76 HB 0.02 -0.07 0.08 -0.04 4.32 4.30 3gmyA1 THR 76 HG23 0.01 0.03 -0.42 -0.04 1.22 0.80 3gmyA1 ARG 78 HA 0.04 -0.09 0.11 -0.75 4.34 3.64 3gmyA1 ARG 78 HB2 0.04 -0.07 0.19 -0.04 1.90 2.01 3gmyA1 ARG 78 HB3 0.03 -0.17 0.10 -0.04 1.80 1.72 3gmyA1 ARG 78 HG2 0.02 0.06 -0.09 -0.04 1.67 1.62 3gmyA1 ARG 78 HG3 0.03 0.42 -0.12 -0.04 1.67 1.95 3gmyA1 ARG 78 HD2 0.02 0.03 0.05 -0.04 3.22 3.28 3gmyA1 ARG 78 HD3 0.02 0.02 0.10 -0.04 3.22 3.32 3gmyA1 LEU 79 H 0.04 0.14 -0.01 -0.55 8.37 8.00 3gmyA1 LEU 79 HA 0.12 0.10 0.37 -0.75 4.35 4.18 3gmyA1 LEU 79 HB2 0.03 0.11 -0.12 -0.04 1.64 1.62 3gmyA1 LEU 79 HB3 0.05 -0.00 0.03 -0.04 1.64 1.67 3gmyA1 LEU 79 HG 0.10 -0.00 -0.13 -0.04 1.64 1.56 3gmyA1 LEU 79 HD13 0.12 -0.01 -0.00 -0.04 0.93 1.00 3gmyA1 LEU 79 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 3gmyA1 ALA 80 H 0.05 0.10 -0.12 -0.55 8.40 7.88 3gmyA1 ALA 80 HA 0.05 0.06 0.30 -0.75 4.34 4.00 3gmyA1 ALA 80 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 3gmyA1 THR 81 H 0.06 0.11 -0.40 -0.55 8.28 7.50 3gmyA1 THR 81 HA 0.00 0.09 0.45 -0.75 4.39 4.17 3gmyA1 THR 81 HB 0.07 0.21 0.03 -0.04 4.32 4.59 3gmyA1 THR 81 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.16 3gmyA1 TYR 82 H 0.21 0.36 -0.12 -0.55 8.29 8.20 3gmyA1 TYR 82 HA 0.20 0.01 0.24 -0.75 4.56 4.26 3gmyA1 TYR 82 HB2 0.10 0.00 0.04 -0.04 3.06 3.16 3gmyA1 TYR 82 HB3 0.06 0.07 0.13 -0.04 2.98 3.20 3gmyA1 TYR 82 HD2 0.13 0.02 -0.10 -0.04 7.15 7.16 3gmyA1 TYR 82 HE2 -0.07 -0.02 -0.11 -0.04 6.85 6.60 3gmyA1 ASN 83 H 0.11 0.45 -0.36 -0.55 8.53 8.17 3gmyA1 ASN 83 HA -0.10 0.03 0.34 -0.75 4.76 4.27 3gmyA1 ASN 83 HB2 0.05 0.09 0.13 -0.04 2.88 3.11 3gmyA1 ASN 83 HB3 0.02 -0.07 0.07 -0.04 2.79 2.77 3gmyA1 ASN 83 HD21 0.09 -0.08 -0.07 -0.04 7.03 6.93 3gmyA1 ASN 83 HD22 0.06 -0.04 -0.11 -0.04 7.74 7.61 3gmyA1 LYS 84 H -0.04 0.38 -0.47 -0.55 8.42 7.74 3gmyA1 LYS 84 HA -0.05 0.02 0.66 -0.75 4.32 4.20 3gmyA1 LYS 84 HB2 -0.09 0.17 0.02 -0.04 1.87 1.94 3gmyA1 LYS 84 HB3 -0.07 -0.10 0.09 -0.04 1.79 1.67 3gmyA1 LYS 84 HG2 -0.03 -0.11 0.02 -0.04 1.46 1.30 3gmyA1 LYS 84 HG3 -0.02 0.23 0.13 -0.04 1.46 1.75 3gmyA1 LYS 84 HD2 -0.05 0.16 0.10 -0.04 1.69 1.86 3gmyA1 LYS 84 HD3 -0.05 -0.05 0.07 -0.04 1.68 1.61 3gmyA1 LYS 84 HE2 -0.02 -0.08 -0.02 -0.04 2.99 2.84 3gmyA1 LYS 84 HE3 -0.01 -0.05 -0.11 -0.04 2.99 2.78 3gmyA1 THR 85 H -0.14 0.39 -0.24 -0.55 8.28 7.75 3gmyA1 THR 85 HA -0.08 0.10 0.70 -0.75 4.39 4.36 3gmyA1 THR 85 HB -0.02 -0.11 -0.02 -0.04 4.32 4.13 3gmyA1 THR 85 HG23 -0.24 0.03 -0.07 -0.04 1.22 0.91 3gmyA1 GLN 86 H -0.03 0.27 0.14 -0.55 8.47 8.30 3gmyA1 GLN 86 HA -0.05 0.07 0.59 -0.75 4.36 4.22 3gmyA1 GLN 86 HB2 -0.04 0.12 -0.32 -0.04 2.15 1.86 3gmyA1 GLN 86 HB3 -0.02 -0.02 -0.06 -0.04 2.02 1.87 3gmyA1 GLN 86 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.28 3gmyA1 GLN 86 HG3 -0.02 0.20 -0.02 -0.04 2.39 2.51 3gmyA1 GLN 86 HE21 -0.02 -0.05 0.05 -0.04 6.97 6.91 3gmyA1 GLN 86 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 3gmyA1 THR 87 H -0.03 0.10 0.07 -0.55 8.28 7.87 3gmyA1 THR 87 HA -0.07 0.05 0.42 -0.75 4.39 4.03 3gmyA1 THR 87 HB -0.04 0.09 0.04 -0.04 4.32 4.38 3gmyA1 THR 87 HG23 -0.03 -0.01 -0.27 -0.04 1.22 0.87 3gmyA1 GLY 88 H -0.04 0.59 0.28 -0.55 8.43 8.71 3gmyA1 GLY 88 HA2 -0.00 -0.02 0.25 -0.51 4.01 3.73 3gmyA1 GLY 88 HA3 -0.01 0.18 0.70 -0.51 4.01 4.37 3gmyA1 THR 90 HA 0.08 0.19 0.30 -0.75 4.39 4.20 3gmyA1 THR 90 HB 0.02 -0.06 0.17 -0.04 4.32 4.40 3gmyA1 THR 90 HG23 0.03 0.04 0.21 -0.04 1.22 1.45 3gmyA1 GLU 91 H -0.09 0.32 0.22 -0.55 8.60 8.50 3gmyA1 GLU 91 HA -0.65 0.07 0.34 -0.75 4.29 3.29 3gmyA1 GLU 91 HB2 -0.08 -0.03 0.14 -0.04 2.09 2.08 3gmyA1 GLU 91 HB3 -0.06 0.04 0.01 -0.04 1.99 1.93 3gmyA1 GLU 91 HG2 -1.20 0.02 -0.01 -0.04 2.34 1.10 3gmyA1 GLU 91 HG3 -0.52 0.07 0.06 -0.04 2.34 1.91 3gmyA1 ALA 92 H 0.02 0.09 -0.14 -0.55 8.40 7.83 3gmyA1 ALA 92 HA 0.18 0.08 0.38 -0.75 4.34 4.23 3gmyA1 ALA 92 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 3gmyA1 GLN 93 H 0.03 0.16 -0.26 -0.55 8.47 7.85 3gmyA1 GLN 93 HA 0.02 0.04 0.39 -0.75 4.36 4.05 3gmyA1 GLN 93 HB2 0.04 0.26 0.14 -0.04 2.15 2.54 3gmyA1 GLN 93 HB3 0.01 0.02 -0.02 -0.04 2.02 2.00 3gmyA1 GLN 93 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 3gmyA1 GLN 93 HG3 0.02 -0.14 0.01 -0.04 2.39 2.25 3gmyA1 GLN 93 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 3gmyA1 GLN 93 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 3gmyA1 PHE 94 H 0.07 0.56 -0.10 -0.55 8.34 8.32 3gmyA1 PHE 94 HA -0.22 0.05 0.49 -0.75 4.62 4.19 3gmyA1 PHE 94 HB2 -0.11 -0.01 0.09 -0.04 3.15 3.08 3gmyA1 PHE 94 HB3 -0.51 0.07 0.19 -0.04 3.06 2.77 3gmyA1 PHE 94 HD2 -1.47 0.01 -0.09 -0.04 7.28 5.69 3gmyA1 PHE 94 HE2 -2.18 0.01 -0.14 -0.04 7.38 5.03 3gmyA1 PHE 94 HZ -0.81 0.01 -0.16 -0.04 7.32 6.31 3gmyA1 TRP 95 H 0.03 0.55 -0.09 -0.55 7.97 7.92 3gmyA1 TRP 95 HA -0.25 0.19 0.25 -0.75 4.62 4.06 3gmyA1 TRP 95 HB2 -0.04 0.00 0.09 -0.04 3.23 3.23 3gmyA1 TRP 95 HB3 -0.07 -0.07 0.11 -0.04 3.23 3.16 3gmyA1 TRP 95 HD1 -0.07 -0.07 -0.15 -0.04 7.22 6.88 3gmyA1 TRP 95 HE1 -0.21 -0.07 -0.05 -0.04 10.20 9.82 3gmyA1 TRP 95 HE3 -0.16 0.33 -0.11 -0.04 7.59 7.61 3gmyA1 TRP 95 HZ2 -1.13 -0.03 -0.10 -0.04 7.44 6.14 3gmyA1 TRP 95 HZ3 -0.04 0.08 -0.28 -0.04 7.13 6.85 3gmyA1 TRP 95 HH2 -0.51 0.02 -0.13 -0.04 7.19 6.53 3gmyA1 ALA 96 H 0.03 0.34 -0.54 -0.55 8.40 7.68 3gmyA1 ALA 96 HA 0.02 0.03 0.65 -0.75 4.34 4.29 3gmyA1 ALA 96 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 3gmyA1 ALA 97 H -0.18 0.40 -0.26 -0.55 8.40 7.82 3gmyA1 ALA 97 HA -0.10 0.04 0.67 -0.75 4.34 4.20 3gmyA1 ALA 97 HB3 -0.21 0.00 0.02 -0.04 1.41 1.18 3gmyA1 VAL 98 H -0.34 0.39 -0.02 -0.55 8.24 7.72 3gmyA1 VAL 98 HA -0.15 0.18 0.77 -0.75 4.13 4.18 3gmyA1 VAL 98 HB -1.28 -0.05 -0.08 -0.04 2.12 0.67 3gmyA1 VAL 98 HG13 -0.06 0.01 -0.25 -0.04 0.97 0.62 3gmyA1 VAL 98 HG23 -0.67 -0.01 -0.25 -0.04 0.95 -0.02 3gmyA1 PRO 99 HA 0.05 0.12 0.48 -0.51 4.44 4.58 3gmyA1 PRO 99 HB2 0.03 -0.10 -0.01 -0.04 2.28 2.15 3gmyA1 PRO 99 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 3gmyA1 PRO 99 HG2 0.02 0.06 0.05 -0.04 2.03 2.11 3gmyA1 PRO 99 HG3 0.00 0.07 0.02 -0.04 2.03 2.08 3gmyA1 PRO 99 HD2 0.02 0.08 0.12 -0.04 3.68 3.86 3gmyA1 PRO 99 HD3 -0.03 0.26 0.16 -0.04 3.65 4.00 3gmyA1 SER 100 H -0.06 0.16 0.20 -0.55 8.46 8.22 3gmyA1 SER 100 HA -0.16 0.11 0.18 -0.75 4.49 3.86 3gmyA1 SER 100 HB2 -1.00 0.02 0.13 -0.04 3.95 3.06 3gmyA1 SER 100 HB3 -0.36 -0.04 0.12 -0.04 3.93 3.61 3gmyA1 ASP 101 H -0.05 0.03 -0.25 -0.55 8.40 7.59 3gmyA1 ASP 101 HA -0.02 0.14 0.39 -0.75 4.63 4.38 3gmyA1 ASP 101 HB2 -0.01 -0.01 0.02 -0.04 2.71 2.67 3gmyA1 ASP 101 HB3 -0.00 -0.02 0.05 -0.04 2.70 2.69 3gmyA1 THR 102 H 0.07 0.45 -0.48 -0.55 8.28 7.77 3gmyA1 THR 102 HA 0.06 0.19 0.74 -0.75 4.39 4.63 3gmyA1 THR 102 HB 0.05 0.01 0.10 -0.04 4.32 4.44 3gmyA1 THR 102 HG23 0.11 0.08 -0.09 -0.04 1.22 1.28 3gmyA1 CYS 103 H 0.14 0.53 -0.17 -0.55 8.50 8.45 3gmyA1 CYS 103 HA 0.20 0.25 1.17 -0.75 4.58 5.45 3gmyA1 CYS 103 HB2 0.43 0.03 -0.00 -0.04 2.97 3.39 3gmyA1 CYS 103 HB3 0.46 -0.05 -0.12 -0.04 2.97 3.22 3gmyA1 SER 104 H 0.20 0.81 0.46 -0.55 8.46 9.38 3gmyA1 SER 104 HA 0.17 0.22 0.88 -0.75 4.49 5.00 3gmyA1 SER 104 HB2 0.10 -0.16 0.14 -0.04 3.95 3.99 3gmyA1 SER 104 HB3 0.12 -0.06 0.22 -0.04 3.93 4.17 3gmyA1 ALA 105 H 0.20 0.24 0.11 -0.55 8.40 8.40 3gmyA1 ALA 105 HA 0.18 0.08 0.75 -0.75 4.34 4.60 3gmyA1 ALA 105 HB3 0.15 0.00 0.11 -0.04 1.41 1.63 3gmyA1 LEU 106 H 0.05 0.38 0.40 -0.55 8.37 8.65 3gmyA1 LEU 106 HA 0.08 0.17 0.32 -0.75 4.35 4.17 3gmyA1 LEU 106 HB2 0.10 -0.04 0.02 -0.04 1.64 1.68 3gmyA1 LEU 106 HB3 0.05 -0.00 -0.11 -0.04 1.64 1.54 3gmyA1 LEU 106 HG 0.07 -0.03 -0.28 -0.04 1.64 1.36 3gmyA1 LEU 106 HD13 0.05 0.00 0.04 -0.04 0.93 0.99 3gmyA1 LEU 106 HD23 0.14 -0.02 -0.12 -0.04 0.89 0.84 3gmyA1 ALA 107 H -0.04 0.37 0.21 -0.55 8.40 8.40 3gmyA1 ALA 107 HA 0.15 0.32 0.88 -0.75 4.34 4.94 3gmyA1 ALA 107 HB3 0.10 -0.02 -0.06 -0.04 1.41 1.38 3gmyA1 GLU 108 H 0.17 0.64 0.39 -0.55 8.60 9.25 3gmyA1 GLU 108 HA -0.10 0.21 0.95 -0.75 4.29 4.59 3gmyA1 GLU 108 HB2 0.09 0.02 -0.06 -0.04 2.09 2.10 3gmyA1 GLU 108 HB3 0.29 -0.02 0.15 -0.04 1.99 2.37 3gmyA1 GLU 108 HG2 0.28 -0.00 -0.04 -0.04 2.34 2.53 3gmyA1 GLU 108 HG3 -0.12 -0.02 -0.17 -0.04 2.34 2.00 3gmyA1 GLN 109 H -0.31 0.68 0.41 -0.55 8.47 8.71 3gmyA1 GLN 109 HA -0.08 0.30 1.25 -0.75 4.36 5.07 3gmyA1 GLN 109 HB2 -0.29 -0.13 0.20 -0.04 2.15 1.89 3gmyA1 GLN 109 HB3 -0.26 0.05 0.09 -0.04 2.02 1.86 3gmyA1 GLN 109 HG2 -1.35 0.02 -0.13 -0.04 2.40 0.90 3gmyA1 GLN 109 HG3 -0.50 -0.02 -0.24 -0.04 2.39 1.59 3gmyA1 GLN 109 HE21 -0.30 -0.02 -0.06 -0.04 6.97 6.56 3gmyA1 GLN 109 HE22 -0.36 0.03 -0.05 -0.04 7.69 7.27 3gmyA1 TYR 110 H -0.07 0.70 0.19 -0.55 8.29 8.56 3gmyA1 TYR 110 HA -0.05 0.17 0.71 -0.75 4.56 4.63 3gmyA1 TYR 110 HB2 -0.22 0.00 0.22 -0.04 3.06 3.02 3gmyA1 TYR 110 HB3 0.31 0.02 0.16 -0.04 2.98 3.42 3gmyA1 TYR 110 HD2 -1.09 0.01 -0.06 -0.04 7.15 5.97 3gmyA1 TYR 110 HE2 -0.14 0.02 -0.01 -0.04 6.85 6.68 3gmyA1 PRO 111 HA 0.09 0.04 0.38 -0.51 4.44 4.44 3gmyA1 PRO 111 HB2 0.03 0.02 0.04 -0.04 2.28 2.33 3gmyA1 PRO 111 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 3gmyA1 PRO 111 HG2 -0.05 0.08 0.07 -0.04 2.03 2.09 3gmyA1 PRO 111 HG3 -0.07 -0.01 0.02 -0.04 2.03 1.93 3gmyA1 PRO 111 HD2 -0.01 0.24 -0.01 -0.04 3.68 3.86 3gmyA1 PRO 111 HD3 -0.11 0.10 -0.43 -0.04 3.65 3.18 3gmyA1 ASN 112 H 0.14 0.15 -0.47 -0.55 8.53 7.81 3gmyA1 ASN 112 HA 0.09 0.17 0.49 -0.75 4.76 4.75 3gmyA1 ASN 112 HB2 0.04 0.07 -0.08 -0.04 2.88 2.88 3gmyA1 ASN 112 HB3 0.02 -0.08 0.08 -0.04 2.79 2.77 3gmyA1 ASN 112 HD21 0.03 -0.02 -0.12 -0.04 7.03 6.88 3gmyA1 ASN 112 HD22 0.04 0.05 -0.13 -0.04 7.74 7.66 3gmyA1 TRP 113 H 0.35 0.40 -0.24 -0.55 7.97 7.93 3gmyA1 TRP 113 HA -0.02 0.04 0.21 -0.75 4.62 4.10 3gmyA1 TRP 113 HB2 0.05 0.16 0.19 -0.04 3.23 3.59 3gmyA1 TRP 113 HB3 0.08 -0.04 0.04 -0.04 3.23 3.27 3gmyA1 TRP 113 HD1 0.06 -0.03 -0.22 -0.04 7.22 6.99 3gmyA1 TRP 113 HE1 0.03 0.03 -0.11 -0.04 10.20 10.11 3gmyA1 TRP 113 HE3 -0.44 0.02 -0.03 -0.04 7.59 7.10 3gmyA1 TRP 113 HZ2 -0.01 0.03 -0.05 -0.04 7.44 7.36 3gmyA1 TRP 113 HZ3 -1.12 -0.02 -0.05 -0.04 7.13 5.89 3gmyA1 TRP 113 HH2 -0.16 -0.02 -0.03 -0.04 7.19 6.94 3gmyA1 PRO 114 HA -2.18 0.05 0.28 -0.51 4.44 2.08 3gmyA1 PRO 114 HB2 -0.49 -0.01 0.08 -0.04 2.28 1.82 3gmyA1 PRO 114 HB3 -0.38 0.04 0.09 -0.04 2.02 1.73 3gmyA1 PRO 114 HG2 -0.18 -0.01 -0.01 -0.04 2.03 1.79 3gmyA1 PRO 114 HG3 -0.09 0.01 0.08 -0.04 2.03 1.99 3gmyA1 PRO 114 HD2 -0.05 0.08 0.12 -0.04 3.68 3.79 3gmyA1 PRO 114 HD3 0.03 0.09 0.45 -0.04 3.65 4.19 3gmyA1 ALA 115 H -0.19 0.54 0.11 -0.55 8.40 8.32 3gmyA1 ALA 115 HA -0.25 0.07 0.74 -0.75 4.34 4.16 3gmyA1 ALA 115 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 3gmyA1 THR 116 H -0.13 0.09 0.10 -0.55 8.28 7.79 3gmyA1 THR 116 HA 0.10 0.25 0.60 -0.75 4.39 4.59 3gmyA1 THR 116 HB 0.09 0.01 0.12 -0.04 4.32 4.50 3gmyA1 THR 116 HG23 -0.42 0.03 -0.11 -0.04 1.22 0.68 3gmyA1 ASN 117 H 0.01 0.01 -0.10 -0.55 8.53 7.90 3gmyA1 ASN 117 HA 0.04 0.10 0.70 -0.75 4.76 4.84 3gmyA1 ASN 117 HB2 0.01 0.01 0.10 -0.04 2.88 2.95 3gmyA1 ASN 117 HB3 0.00 0.01 0.09 -0.04 2.79 2.85 3gmyA1 ASN 117 HD21 0.00 0.02 -0.11 -0.04 7.03 6.91 3gmyA1 ASN 117 HD22 0.00 0.01 -0.13 -0.04 7.74 7.58 3gmyA1 GLY 118 H 0.01 0.13 0.18 -0.55 8.43 8.21 3gmyA1 GLY 118 HA2 -0.01 0.02 0.29 -0.51 4.01 3.79 3gmyA1 GLY 118 HA3 -0.00 0.08 0.41 -0.51 4.01 3.99 3gmyA1 ASN 119 H -0.01 -0.01 -0.08 -0.55 8.53 7.88 3gmyA1 ASN 119 HA -0.29 0.37 0.71 -0.75 4.76 4.79 3gmyA1 ASN 119 HB2 -0.10 0.21 0.17 -0.04 2.88 3.12 3gmyA1 ASN 119 HB3 -0.06 -0.22 0.23 -0.04 2.79 2.70 3gmyA1 ASN 119 HD21 -0.58 -0.05 -0.07 -0.04 7.03 6.29 3gmyA1 ASN 119 HD22 -1.60 0.12 0.03 -0.04 7.74 6.25 3gmyA1 LEU 120 H -0.26 0.47 0.43 -0.55 8.37 8.46 3gmyA1 LEU 120 HA -0.09 0.33 1.15 -0.75 4.35 4.99 3gmyA1 LEU 120 HB2 -0.22 -0.06 0.17 -0.04 1.64 1.50 3gmyA1 LEU 120 HB3 -0.14 -0.01 0.01 -0.04 1.64 1.46 3gmyA1 LEU 120 HG -0.12 0.22 -0.10 -0.04 1.64 1.60 3gmyA1 LEU 120 HD13 -0.13 -0.02 -0.02 -0.04 0.93 0.72 3gmyA1 LEU 120 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.72 3gmyA1 ARG 121 H -0.02 0.63 0.33 -0.55 8.46 8.85 3gmyA1 ARG 121 HA -0.15 0.30 1.05 -0.75 4.34 4.79 3gmyA1 ARG 121 HB2 -0.07 -0.00 -0.11 -0.04 1.90 1.68 3gmyA1 ARG 121 HB3 0.07 -0.11 0.14 -0.04 1.80 1.86 3gmyA1 ARG 121 HG2 -0.17 -0.01 -0.14 -0.04 1.67 1.31 3gmyA1 ARG 121 HG3 -0.13 0.11 0.07 -0.04 1.67 1.68 3gmyA1 ARG 121 HD2 0.07 -0.10 -0.04 -0.04 3.22 3.12 3gmyA1 ARG 121 HD3 0.24 0.03 -0.04 -0.04 3.22 3.41 3gmyA1 GLU 122 H -0.22 0.69 0.37 -0.55 8.60 8.90 3gmyA1 GLU 122 HA -0.05 0.29 1.12 -0.75 4.29 4.90 3gmyA1 GLU 122 HB2 -0.05 -0.07 0.11 -0.04 2.09 2.04 3gmyA1 GLU 122 HB3 0.01 0.06 -0.03 -0.04 1.99 2.00 3gmyA1 GLU 122 HG2 -0.05 -0.00 -0.12 -0.04 2.34 2.12 3gmyA1 GLU 122 HG3 -0.10 -0.06 -0.28 -0.04 2.34 1.86 3gmyA1 TYR 123 H 0.18 0.66 0.47 -0.55 8.29 9.05 3gmyA1 TYR 123 HA 0.19 0.25 1.16 -0.75 4.56 5.39 3gmyA1 TYR 123 HB2 0.29 -0.06 0.06 -0.04 3.06 3.31 3gmyA1 TYR 123 HB3 0.35 0.08 -0.03 -0.04 2.98 3.34 3gmyA1 TYR 123 HD2 0.26 0.07 -0.23 -0.04 7.15 7.21 3gmyA1 TYR 123 HE2 0.16 -0.03 -0.12 -0.04 6.85 6.81 3gmyA1 VAL 124 H 0.22 0.52 0.40 -0.55 8.24 8.84 3gmyA1 VAL 124 HA -0.19 0.25 0.90 -0.75 4.13 4.33 3gmyA1 VAL 124 HB 0.03 -0.01 0.20 -0.04 2.12 2.30 3gmyA1 VAL 124 HG13 -0.45 0.01 -0.08 -0.04 0.97 0.41 3gmyA1 VAL 124 HG23 0.15 -0.02 -0.04 -0.04 0.95 1.00 3gmyA1 CYS 125 H -0.14 0.67 0.26 -0.55 8.50 8.75 3gmyA1 CYS 125 HA 0.12 0.34 1.24 -0.75 4.58 5.53 3gmyA1 CYS 125 HB2 0.22 -0.13 0.18 -0.04 2.97 3.19 3gmyA1 CYS 125 HB3 0.19 0.16 -0.04 -0.04 2.97 3.23 3gmyA1 PRO 126 HA -0.02 0.15 0.66 -0.51 4.44 4.72 3gmyA1 PRO 126 HB2 0.00 0.13 0.03 -0.04 2.28 2.41 3gmyA1 PRO 126 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 3gmyA1 PRO 126 HG2 0.02 0.07 0.02 -0.04 2.03 2.10 3gmyA1 PRO 126 HG3 0.01 -0.02 0.02 -0.04 2.03 1.99 3gmyA1 PRO 126 HD2 0.05 0.26 0.21 -0.04 3.68 4.16 3gmyA1 PRO 126 HD3 0.04 0.15 0.13 -0.04 3.65 3.93 3gmyA1 SER 127 H 0.01 0.39 0.21 -0.55 8.46 8.52 3gmyA1 SER 127 HA 0.02 0.04 0.55 -0.75 4.49 4.35 3gmyA1 SER 127 HB2 0.02 0.08 0.09 -0.04 3.95 4.09 3gmyA1 SER 127 HB3 0.02 -0.07 0.05 -0.04 3.93 3.89 3gmyA1 LYS 128 H 0.01 0.24 -0.03 -0.55 8.42 8.09 3gmyA1 LYS 128 HA 0.01 0.26 0.60 -0.75 4.32 4.43 3gmyA1 LYS 128 HB2 0.01 -0.11 0.12 -0.04 1.87 1.85 3gmyA1 LYS 128 HB3 0.01 0.14 -0.18 -0.04 1.79 1.73 3gmyA1 LYS 128 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.33 3gmyA1 LYS 128 HG3 0.00 -0.04 -0.18 -0.04 1.46 1.21 3gmyA1 LYS 128 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 3gmyA1 LYS 128 HD3 0.01 0.05 -0.03 -0.04 1.68 1.67 3gmyA1 LYS 128 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 3gmyA1 LYS 128 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 3gmyA1 ALA 129 H -0.00 0.10 0.14 -0.55 8.40 8.09 3gmyA1 ALA 129 HA -0.01 0.22 0.50 -0.75 4.34 4.29 3gmyA1 ALA 129 HB3 -0.01 0.01 0.07 -0.04 1.41 1.45 3gmyA1 GLU 130 H -0.01 -0.04 -0.11 -0.55 8.60 7.90 3gmyA1 GLU 130 HA -0.04 0.01 0.42 -0.75 4.29 3.92 3gmyA1 GLU 130 HB2 -0.01 0.05 0.02 -0.04 2.09 2.12 3gmyA1 GLU 130 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.96 3gmyA1 GLU 130 HG2 0.00 -0.10 -0.06 -0.04 2.34 2.14 3gmyA1 GLU 130 HG3 -0.00 -0.00 -0.28 -0.04 2.34 2.01 3gmyA1 ARG 131 H -0.12 0.04 0.15 -0.55 8.46 7.97 3gmyA1 ARG 131 HA -0.35 0.10 0.50 -0.75 4.34 3.83 3gmyA1 ARG 131 HB2 -0.41 -0.05 0.10 -0.04 1.90 1.51 3gmyA1 ARG 131 HB3 -1.46 0.03 0.08 -0.04 1.80 0.41 3gmyA1 ARG 131 HG2 -0.23 0.08 0.06 -0.04 1.67 1.54 3gmyA1 ARG 131 HG3 -0.18 -0.05 0.09 -0.04 1.67 1.49 3gmyA1 ARG 131 HD2 -0.38 0.03 0.04 -0.04 3.22 2.87 3gmyA1 ARG 131 HD3 -0.14 0.03 0.03 -0.04 3.22 3.10 3gmyA1 PHE 132 H -0.43 0.14 0.17 -0.55 8.34 7.67 3gmyA1 PHE 132 HA 0.03 0.04 0.29 -0.75 4.62 4.22 3gmyA1 PHE 132 HB2 -0.00 0.12 -0.04 -0.04 3.15 3.18 3gmyA1 PHE 132 HB3 0.01 -0.03 0.09 -0.04 3.06 3.09 3gmyA1 PHE 132 HD2 -0.00 0.06 -0.12 -0.04 7.28 7.17 3gmyA1 PHE 132 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.28 3gmyA1 PHE 132 HZ -0.09 0.03 -0.01 -0.04 7.32 7.21 3gmyA1 ALA 133 H 0.01 0.22 -0.24 -0.55 8.40 7.85 3gmyA1 ALA 133 HA 0.05 0.07 0.49 -0.75 4.34 4.21 3gmyA1 ALA 133 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 3gmyA1 PRO 134 HA 0.05 0.05 0.52 -0.51 4.44 4.55 3gmyA1 PRO 134 HB2 0.01 -0.13 -0.05 -0.04 2.28 2.07 3gmyA1 PRO 134 HB3 0.01 0.14 -0.05 -0.04 2.02 2.08 3gmyA1 PRO 134 HG2 0.02 0.06 0.12 -0.04 2.03 2.19 3gmyA1 PRO 134 HG3 0.03 0.02 0.11 -0.04 2.03 2.14 3gmyA1 PRO 134 HD2 0.02 0.02 0.20 -0.04 3.68 3.88 3gmyA1 PRO 134 HD3 0.04 0.15 0.23 -0.04 3.65 4.03 3gmyA1 SER 135 H 0.04 0.20 0.28 -0.55 8.46 8.43 3gmyA1 SER 135 HA -0.06 0.28 0.95 -0.75 4.49 4.90 3gmyA1 SER 135 HB2 -0.20 -0.08 -0.08 -0.04 3.95 3.55 3gmyA1 SER 135 HB3 -0.36 -0.01 -0.16 -0.04 3.93 3.36 3gmyA1 ALA 136 H -0.12 0.59 0.32 -0.55 8.40 8.65 3gmyA1 ALA 136 HA -0.20 0.15 1.15 -0.75 4.34 4.68 3gmyA1 ALA 136 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 3gmyA1 TYR 137 H -0.20 0.68 0.36 -0.55 8.29 8.59 3gmyA1 TYR 137 HA -0.09 0.32 1.04 -0.75 4.56 5.08 3gmyA1 TYR 137 HB2 -0.15 -0.08 0.06 -0.04 3.06 2.85 3gmyA1 TYR 137 HB3 -0.08 0.01 -0.02 -0.04 2.98 2.84 3gmyA1 TYR 137 HD2 -0.07 0.02 -0.13 -0.04 7.15 6.94 3gmyA1 TYR 137 HE2 -0.01 0.02 -0.10 -0.04 6.85 6.72 3gmyA1 PHE 138 H 0.15 0.66 0.38 -0.55 8.34 8.98 3gmyA1 PHE 138 HA -0.06 0.30 1.06 -0.75 4.62 5.17 3gmyA1 PHE 138 HB2 -0.02 -0.06 0.07 -0.04 3.15 3.09 3gmyA1 PHE 138 HB3 -0.49 -0.01 -0.02 -0.04 3.06 2.49 3gmyA1 PHE 138 HD2 0.07 0.03 -0.06 -0.04 7.28 7.28 3gmyA1 PHE 138 HE2 0.15 0.03 -0.11 -0.04 7.38 7.40 3gmyA1 PHE 138 HZ 0.31 0.04 -0.08 -0.04 7.32 7.55 3gmyA1 THR 139 H -0.11 0.53 0.33 -0.55 8.28 8.48 3gmyA1 THR 139 HA -0.04 0.32 1.12 -0.75 4.39 5.03 3gmyA1 THR 139 HB -0.09 -0.09 0.10 -0.04 4.32 4.21 3gmyA1 THR 139 HG23 -0.07 -0.02 -0.23 -0.04 1.22 0.86 3gmyA1 PHE 140 H 0.12 0.81 0.35 -0.55 8.34 9.07 3gmyA1 PHE 140 HA -0.07 0.22 0.82 -0.75 4.62 4.84 3gmyA1 PHE 140 HB2 -0.03 0.03 0.10 -0.04 3.15 3.21 3gmyA1 PHE 140 HB3 -0.05 -0.20 -0.20 -0.04 3.06 2.57 3gmyA1 PHE 140 HD2 -0.03 0.03 -0.42 -0.04 7.28 6.82 3gmyA1 PHE 140 HE2 -0.67 0.06 -0.22 -0.04 7.38 6.51 3gmyA1 PHE 140 HZ -1.69 0.06 -0.09 -0.04 7.32 5.56 3gmyA1 THR 141 H 0.02 0.67 0.25 -0.55 8.28 8.68 3gmyA1 THR 141 HA -0.02 0.30 0.89 -0.75 4.39 4.81 3gmyA1 THR 141 HB -0.01 0.02 0.16 -0.04 4.32 4.45 3gmyA1 THR 141 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.06 3gmyA1 ASP 142 H -0.01 0.79 0.23 -0.55 8.40 8.86 3gmyA1 ASP 142 HA 0.01 0.05 0.38 -0.75 4.63 4.33 3gmyA1 ASP 142 HB2 0.01 0.11 0.01 -0.04 2.71 2.80 3gmyA1 ASP 142 HB3 0.02 0.03 0.26 -0.04 2.70 2.96 3gmyA1 GLY 143 H 0.09 0.08 -0.50 -0.55 8.43 7.55 3gmyA1 GLY 143 HA2 -0.02 -0.01 0.20 -0.51 4.01 3.67 3gmyA1 GLY 143 HA3 0.02 0.12 0.18 -0.51 4.01 3.83 3gmyA1 LYS 144 H 0.13 0.45 -0.33 -0.55 8.42 8.11 3gmyA1 LYS 144 HA 0.17 0.18 0.76 -0.75 4.32 4.67 3gmyA1 LYS 144 HB2 0.04 0.03 0.05 -0.04 1.87 1.95 3gmyA1 LYS 144 HB3 0.03 0.02 0.00 -0.04 1.79 1.81 3gmyA1 LYS 144 HG2 0.05 0.06 -0.25 -0.04 1.46 1.28 3gmyA1 LYS 144 HG3 0.03 -0.03 -0.02 -0.04 1.46 1.39 3gmyA1 LYS 144 HD2 0.03 0.09 0.01 -0.04 1.69 1.78 3gmyA1 LYS 144 HD3 0.06 0.05 -0.09 -0.04 1.68 1.66 3gmyA1 LYS 144 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 3gmyA1 LYS 144 HE3 0.02 -0.00 0.05 -0.04 2.99 3.02 3gmyA1 LEU 145 H 0.05 0.23 0.11 -0.55 8.37 8.21 3gmyA1 LEU 145 HA -0.79 0.12 0.51 -0.75 4.35 3.45 3gmyA1 LEU 145 HB2 -0.37 0.05 0.07 -0.04 1.64 1.35 3gmyA1 LEU 145 HB3 -0.15 -0.04 0.26 -0.04 1.64 1.67 3gmyA1 LEU 145 HG -0.21 -0.07 -0.29 -0.04 1.64 1.03 3gmyA1 LEU 145 HD13 -0.87 0.07 -0.01 -0.04 0.93 0.08 3gmyA1 LEU 145 HD23 -0.10 0.06 -0.23 -0.04 0.89 0.58 3gmyA1 THR 146 H -0.24 0.57 0.55 -0.55 8.28 8.61 3gmyA1 THR 146 HA -0.07 0.17 1.02 -0.75 4.39 4.75 3gmyA1 THR 146 HB -0.05 -0.02 0.10 -0.04 4.32 4.31 3gmyA1 THR 146 HG23 -0.04 0.04 -0.09 -0.04 1.22 1.09 3gmyA1 SER 147 H -0.16 0.34 0.33 -0.55 8.46 8.42 3gmyA1 SER 147 HA -0.04 0.20 0.83 -0.75 4.49 4.73 3gmyA1 SER 147 HB2 -0.06 -0.12 0.09 -0.04 3.95 3.82 3gmyA1 SER 147 HB3 -0.04 0.05 -0.01 -0.04 3.93 3.89 3gmyA1 ARG 148 H 0.01 0.28 0.17 -0.55 8.46 8.37 3gmyA1 ARG 148 HA -0.06 0.33 0.70 -0.75 4.34 4.56 3gmyA1 ARG 148 HB2 0.27 0.08 0.03 -0.04 1.90 2.24 3gmyA1 ARG 148 HB3 0.27 -0.00 -0.05 -0.04 1.80 1.97 3gmyA1 ARG 148 HG2 0.04 -0.11 -0.03 -0.04 1.67 1.53 3gmyA1 ARG 148 HG3 0.11 0.02 -0.06 -0.04 1.67 1.71 3gmyA1 ARG 148 HD2 0.02 -0.08 -0.28 -0.04 3.22 2.83 3gmyA1 ARG 148 HD3 -0.02 -0.07 -0.06 -0.04 3.22 3.03 3gmyA1 SER 149 H -0.15 0.59 0.38 -0.55 8.46 8.74 3gmyA1 SER 149 HA 0.08 0.10 0.46 -0.75 4.49 4.38 3gmyA1 SER 149 HB2 -0.05 0.01 0.17 -0.04 3.95 4.04 3gmyA1 SER 149 HB3 -0.02 0.07 0.00 -0.04 3.93 3.94 3gmyA1 GLN 150 H -0.21 0.33 0.28 -0.55 8.47 8.31 3gmyA1 GLN 150 HA -0.10 0.21 0.67 -0.75 4.36 4.38 3gmyA1 GLN 150 HB2 -0.29 0.06 0.08 -0.04 2.15 1.95 3gmyA1 GLN 150 HB3 -0.76 0.06 0.07 -0.04 2.02 1.35 3gmyA1 GLN 150 HG2 -1.05 0.04 -0.10 -0.04 2.40 1.25 3gmyA1 GLN 150 HG3 -0.79 -0.05 -0.04 -0.04 2.39 1.48 3gmyA1 GLN 150 HE21 -0.08 -0.04 -0.07 -0.04 6.97 6.75 3gmyA1 GLN 150 HE22 -0.14 0.03 -0.05 -0.04 7.69 7.49 3gmyA1 SER 151 H -0.02 0.49 0.28 -0.55 8.46 8.67 3gmyA1 SER 151 HA -0.06 0.07 0.45 -0.75 4.49 4.19 3gmyA1 SER 151 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.01 3gmyA1 SER 151 HB3 -0.03 0.07 0.04 -0.04 3.93 3.96 3gmyA1 GLN 152 H -0.03 0.15 0.11 -0.55 8.47 8.15 3gmyA1 GLN 152 HA -0.01 0.06 0.28 -0.75 4.36 3.94 3gmyA1 GLN 152 HB2 0.01 0.12 -0.20 -0.04 2.15 2.04 3gmyA1 GLN 152 HB3 0.01 0.01 0.20 -0.04 2.02 2.20 3gmyA1 GLN 152 HG2 -0.01 -0.07 -0.03 -0.04 2.40 2.26 3gmyA1 GLN 152 HG3 0.00 0.04 -0.02 -0.04 2.39 2.36 3gmyA1 GLN 152 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 3gmyA1 GLN 152 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 3gmyA1 LEU 153 H -0.05 0.02 -0.43 -0.55 8.37 7.37 3gmyA1 LEU 153 HA -0.00 0.08 0.46 -0.75 4.35 4.13 3gmyA1 LEU 153 HB2 -0.02 -0.05 -0.13 -0.04 1.64 1.39 3gmyA1 LEU 153 HB3 0.01 -0.05 -0.18 -0.04 1.64 1.37 3gmyA1 LEU 153 HG -0.08 -0.03 -0.24 -0.04 1.64 1.25 3gmyA1 LEU 153 HD13 -0.04 0.04 -0.20 -0.04 0.93 0.68 3gmyA1 LEU 153 HD23 -0.01 0.02 -0.25 -0.04 0.89 0.62 3gmyA1 PRO 154 HA 0.02 -0.06 -0.06 -0.51 4.44 3.83 3gmyA1 PRO 154 HB2 0.02 0.10 0.07 -0.04 2.28 2.42 3gmyA1 PRO 154 HB3 0.02 -0.04 0.09 -0.04 2.02 2.05 3gmyA1 PRO 154 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 3gmyA1 PRO 154 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 3gmyA1 PRO 154 HD2 0.01 0.18 -0.31 -0.04 3.68 3.52 3gmyA1 PRO 154 HD3 0.01 0.08 0.13 -0.04 3.65 3.83