============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 9 1.040 -0.006 -6.009 -8.660 -99.200 -91.000 TRP6 9 1.020 -1.867 -7.340 -8.192 -99.200 -91.000 HIS 10 0.900 8.018 -8.304 -2.903 -99.200 -91.000 TRP 13 1.040 1.912 -2.600 -2.192 -99.200 -91.000 TRP6 13 1.020 0.658 -4.351 -3.092 -99.200 -91.000 HIS 14 0.900 11.050 -3.509 -1.451 -99.200 -91.000 TYR 24 0.840 1.710 13.100 5.807 -99.200 -91.000 PHE 25 1.000 8.076 10.478 7.887 -99.200 -91.000 PHE 34 1.000 -6.149 8.872 -1.396 -99.200 -91.000 HIS 41 0.900 -8.206 0.826 -2.835 -99.200 -91.000 PHE 56 1.000 -0.473 -6.176 0.807 -99.200 -91.000 TYR 60 0.840 3.323 -8.706 7.637 -99.200 -91.000 TRP 70 1.040 -9.348 1.628 7.195 -99.200 -91.000 TRP6 70 1.020 -11.443 0.648 7.530 -99.200 -91.000 TYR 74 0.840 -7.152 10.000 3.143 -99.200 -91.000 TRP 87 1.040 3.377 8.341 8.447 -99.200 -91.000 TRP6 87 1.020 3.386 8.432 6.110 -99.200 -91.000 TYR 90 0.840 -0.097 2.890 3.591 -99.200 -91.000 TYR 91 0.840 8.600 4.001 9.651 -99.200 -91.000 HIS 92 0.900 4.472 -3.458 12.361 -99.200 -91.000 PHE 94 1.000 10.283 1.706 4.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gaqA6 GLU 1 HA -0.03 -0.14 0.19 -0.75 4.29 3.56 2gaqA6 GLU 1 HB2 -0.02 0.03 0.03 -0.04 2.09 2.09 2gaqA6 GLU 1 HB3 -0.02 -0.00 -0.08 -0.04 1.99 1.84 2gaqA6 GLU 1 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 2gaqA6 GLU 1 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 2gaqA6 LEU 2 H -0.03 0.11 0.06 -0.55 8.37 7.96 2gaqA6 LEU 2 HA -0.04 -0.08 0.33 -0.75 4.35 3.81 2gaqA6 LEU 2 HB2 -0.02 0.22 0.01 -0.04 1.64 1.81 2gaqA6 LEU 2 HB3 -0.02 -0.20 0.07 -0.04 1.64 1.44 2gaqA6 LEU 2 HG -0.02 -0.01 -0.19 -0.04 1.64 1.38 2gaqA6 LEU 2 HD13 -0.01 0.04 -0.08 -0.04 0.93 0.83 2gaqA6 LEU 2 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 2gaqA6 ILE 3 H -0.05 0.09 -0.09 -0.55 8.25 7.65 2gaqA6 ILE 3 HA -0.04 0.18 0.28 -0.75 4.18 3.85 2gaqA6 ILE 3 HB -0.06 0.07 0.03 -0.04 1.89 1.89 2gaqA6 ILE 3 HG12 -0.09 -0.07 0.02 -0.04 1.49 1.31 2gaqA6 ILE 3 HG13 -0.10 -0.04 -0.12 -0.04 1.21 0.91 2gaqA6 ILE 3 HG23 -0.05 0.01 -0.01 -0.04 0.93 0.84 2gaqA6 ILE 3 HD13 -0.12 0.02 -0.04 -0.04 0.88 0.69 2gaqA6 ARG 4 H -0.06 -0.20 -0.79 -0.55 8.46 6.86 2gaqA6 ARG 4 HA -0.03 0.25 0.66 -0.75 4.34 4.46 2gaqA6 ARG 4 HB2 -0.10 -0.12 -0.07 -0.04 1.90 1.57 2gaqA6 ARG 4 HB3 -0.05 0.08 0.13 -0.04 1.80 1.92 2gaqA6 ARG 4 HG2 -0.05 0.26 -0.14 -0.04 1.67 1.70 2gaqA6 ARG 4 HG3 -0.11 -0.09 -0.31 -0.04 1.67 1.12 2gaqA6 ARG 4 HD2 -0.13 -0.02 -0.05 -0.04 3.22 2.98 2gaqA6 ARG 4 HD3 -0.04 0.01 0.01 -0.04 3.22 3.16 2gaqA6 VAL 5 H -0.03 0.61 -0.01 -0.55 8.24 8.26 2gaqA6 VAL 5 HA -0.02 0.10 0.32 -0.75 4.13 3.78 2gaqA6 VAL 5 HB -0.01 0.03 -0.06 -0.04 2.12 2.04 2gaqA6 VAL 5 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.76 2gaqA6 VAL 5 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 2gaqA6 ALA 6 H -0.03 -0.13 -0.36 -0.55 8.40 7.32 2gaqA6 ALA 6 HA -0.04 -0.09 0.16 -0.75 4.34 3.62 2gaqA6 ALA 6 HB3 -0.01 0.05 0.16 -0.04 1.41 1.57 2gaqA6 ILE 7 H -0.04 0.74 -0.21 -0.55 8.25 8.20 2gaqA6 ILE 7 HA 0.01 0.10 0.49 -0.75 4.18 4.03 2gaqA6 ILE 7 HB -0.01 0.06 0.03 -0.04 1.89 1.93 2gaqA6 ILE 7 HG12 0.02 0.00 0.01 -0.04 1.49 1.48 2gaqA6 ILE 7 HG13 0.01 -0.02 0.02 -0.04 1.21 1.19 2gaqA6 ILE 7 HG23 -0.02 0.00 0.13 -0.04 0.93 1.00 2gaqA6 ILE 7 HD13 0.05 0.02 -0.01 -0.04 0.88 0.89 2gaqA6 LEU 8 H -0.00 0.42 -0.36 -0.55 8.37 7.88 2gaqA6 LEU 8 HA -0.22 0.08 0.50 -0.75 4.35 3.95 2gaqA6 LEU 8 HB2 0.13 0.02 0.00 -0.04 1.64 1.75 2gaqA6 LEU 8 HB3 0.05 -0.17 0.08 -0.04 1.64 1.56 2gaqA6 LEU 8 HG -0.01 0.17 -0.04 -0.04 1.64 1.71 2gaqA6 LEU 8 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.83 2gaqA6 LEU 8 HD23 -0.12 -0.02 -0.08 -0.04 0.89 0.63 2gaqA6 TRP 9 H 0.14 0.09 0.16 -0.55 7.97 7.82 2gaqA6 TRP 9 HA -0.05 0.19 0.50 -0.75 4.62 4.51 2gaqA6 TRP 9 HB2 0.46 -0.05 0.13 -0.04 3.23 3.73 2gaqA6 TRP 9 HB3 -0.46 0.05 -0.03 -0.04 3.23 2.75 2gaqA6 TRP 9 HD1 -0.12 -0.00 -0.11 -0.04 7.22 6.95 2gaqA6 TRP 9 HE1 -0.06 -0.01 -0.01 -0.04 10.20 10.08 2gaqA6 TRP 9 HE3 0.34 -0.10 0.10 -0.04 7.59 7.89 2gaqA6 TRP 9 HZ2 -0.01 -0.07 -0.02 -0.04 7.44 7.30 2gaqA6 TRP 9 HZ3 0.12 -0.09 -0.33 -0.04 7.13 6.79 2gaqA6 TRP 9 HH2 0.03 -0.08 -0.15 -0.04 7.19 6.95 2gaqA6 HIS 10 H 0.64 0.07 0.02 -0.55 8.41 8.60 2gaqA6 HIS 10 HA 0.59 0.04 0.30 -0.75 4.63 4.80 2gaqA6 HIS 10 HB2 0.22 -0.05 0.16 -0.04 3.26 3.54 2gaqA6 HIS 10 HB3 0.23 -0.07 0.14 -0.04 3.20 3.46 2gaqA6 HIS 10 HD2 0.13 -0.10 -0.09 -0.04 6.97 6.86 2gaqA6 HIS 10 HE1 0.03 0.17 0.05 -0.04 7.75 7.96 2gaqA6 GLU 11 H 0.32 0.04 -0.86 -0.55 8.60 7.55 2gaqA6 GLU 11 HA 0.07 0.10 0.23 -0.75 4.29 3.94 2gaqA6 GLU 11 HB2 0.13 0.22 0.07 -0.04 2.09 2.47 2gaqA6 GLU 11 HB3 0.09 0.04 0.07 -0.04 1.99 2.15 2gaqA6 GLU 11 HG2 0.31 -0.21 -0.04 -0.04 2.34 2.35 2gaqA6 GLU 11 HG3 0.12 0.13 0.11 -0.04 2.34 2.67 2gaqA6 MET 12 H 0.14 0.29 -0.05 -0.55 8.47 8.30 2gaqA6 MET 12 HA 0.01 0.00 0.32 -0.75 4.52 4.10 2gaqA6 MET 12 HB2 -0.07 -0.04 0.08 -0.04 2.15 2.08 2gaqA6 MET 12 HB3 0.02 0.04 0.09 -0.04 2.03 2.14 2gaqA6 MET 12 HG2 0.07 0.03 0.15 -0.04 2.63 2.84 2gaqA6 MET 12 HG3 -0.32 0.01 -0.26 -0.04 2.56 1.94 2gaqA6 MET 12 HE3 0.14 0.02 -0.03 -0.04 2.10 2.19 2gaqA6 TRP 13 H 0.24 0.42 -0.51 -0.55 7.97 7.57 2gaqA6 TRP 13 HA -0.04 -0.01 0.44 -0.75 4.62 4.25 2gaqA6 TRP 13 HB2 0.06 -0.01 -0.03 -0.04 3.23 3.21 2gaqA6 TRP 13 HB3 -0.07 0.01 -0.03 -0.04 3.23 3.10 2gaqA6 TRP 13 HD1 -0.14 -0.03 -0.04 -0.04 7.22 6.97 2gaqA6 TRP 13 HE1 -0.22 0.02 -0.13 -0.04 10.20 9.82 2gaqA6 TRP 13 HE3 0.33 -0.10 -0.86 -0.04 7.59 6.91 2gaqA6 TRP 13 HZ2 -0.05 0.16 -0.07 -0.04 7.44 7.44 2gaqA6 TRP 13 HZ3 0.58 -0.07 -0.12 -0.04 7.13 7.48 2gaqA6 TRP 13 HH2 0.25 0.09 -0.05 -0.04 7.19 7.43 2gaqA6 HIS 14 H 0.14 0.52 -0.07 -0.55 8.41 8.46 2gaqA6 HIS 14 HA -0.14 0.05 0.23 -0.75 4.63 4.02 2gaqA6 HIS 14 HB2 -0.10 0.26 0.30 -0.04 3.26 3.68 2gaqA6 HIS 14 HB3 -0.09 -0.05 0.17 -0.04 3.20 3.18 2gaqA6 HIS 14 HD2 -0.30 -0.04 0.07 -0.04 6.97 6.65 2gaqA6 HIS 14 HE1 -0.07 0.14 0.16 -0.04 7.75 7.94 2gaqA6 GLU 15 H 0.07 0.26 -0.06 -0.55 8.60 8.32 2gaqA6 GLU 15 HA 0.02 0.04 0.39 -0.75 4.29 3.98 2gaqA6 GLU 15 HB2 0.00 0.07 0.09 -0.04 2.09 2.21 2gaqA6 GLU 15 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 2gaqA6 GLU 15 HG2 -0.04 -0.02 -0.05 -0.04 2.34 2.19 2gaqA6 GLU 15 HG3 -0.03 0.06 0.03 -0.04 2.34 2.36 2gaqA6 GLY 16 H -0.00 0.63 -0.10 -0.55 8.43 8.41 2gaqA6 GLY 16 HA2 -0.05 -0.05 0.37 -0.51 4.01 3.77 2gaqA6 GLY 16 HA3 -0.10 0.17 0.36 -0.51 4.01 3.92 2gaqA6 LEU 17 H 0.05 0.65 -0.39 -0.55 8.37 8.13 2gaqA6 LEU 17 HA -0.08 -0.03 0.46 -0.75 4.35 3.95 2gaqA6 LEU 17 HB2 0.05 0.35 0.13 -0.04 1.64 2.13 2gaqA6 LEU 17 HB3 0.03 -0.03 0.07 -0.04 1.64 1.67 2gaqA6 LEU 17 HG 0.13 -0.02 -0.06 -0.04 1.64 1.64 2gaqA6 LEU 17 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.94 2gaqA6 LEU 17 HD23 -0.60 -0.02 0.02 -0.04 0.89 0.25 2gaqA6 GLU 18 H 0.05 0.24 -0.21 -0.55 8.60 8.13 2gaqA6 GLU 18 HA 0.15 -0.01 0.20 -0.75 4.29 3.88 2gaqA6 GLU 18 HB2 0.09 0.15 0.15 -0.04 2.09 2.44 2gaqA6 GLU 18 HB3 0.05 -0.01 0.26 -0.04 1.99 2.25 2gaqA6 GLU 18 HG2 0.07 0.00 -0.01 -0.04 2.34 2.36 2gaqA6 GLU 18 HG3 0.09 -0.06 -0.05 -0.04 2.34 2.29 2gaqA6 GLU 19 H 0.04 1.03 0.15 -0.55 8.60 9.27 2gaqA6 GLU 19 HA 0.06 -0.01 0.18 -0.75 4.29 3.76 2gaqA6 GLU 19 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 2gaqA6 GLU 19 HB3 0.01 0.07 0.06 -0.04 1.99 2.09 2gaqA6 GLU 19 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 2gaqA6 GLU 19 HG3 0.03 -0.02 -0.17 -0.04 2.34 2.14 2gaqA6 ALA 20 H 0.03 0.37 -0.39 -0.55 8.40 7.86 2gaqA6 ALA 20 HA 0.08 -0.07 0.57 -0.75 4.34 4.17 2gaqA6 ALA 20 HB3 -0.01 0.03 0.13 -0.04 1.41 1.51 2gaqA6 SER 21 H 0.09 0.89 0.13 -0.55 8.46 9.03 2gaqA6 SER 21 HA 0.74 -0.07 0.34 -0.75 4.49 4.75 2gaqA6 SER 21 HB2 -0.13 -0.09 0.10 -0.04 3.95 3.79 2gaqA6 SER 21 HB3 -0.06 0.04 0.13 -0.04 3.93 3.99 2gaqA6 ARG 22 H 0.18 0.86 -0.27 -0.55 8.46 8.68 2gaqA6 ARG 22 HA 0.23 -0.03 0.09 -0.75 4.34 3.88 2gaqA6 ARG 22 HB2 0.11 0.01 -0.05 -0.04 1.90 1.92 2gaqA6 ARG 22 HB3 0.11 0.07 -0.07 -0.04 1.80 1.86 2gaqA6 ARG 22 HG2 0.09 -0.02 -0.13 -0.04 1.67 1.56 2gaqA6 ARG 22 HG3 0.09 -0.01 -0.05 -0.04 1.67 1.65 2gaqA6 ARG 22 HD2 0.04 -0.00 -0.07 -0.04 3.22 3.15 2gaqA6 ARG 22 HD3 0.06 -0.00 -0.13 -0.04 3.22 3.10 2gaqA6 LEU 23 H 0.18 0.46 -0.29 -0.55 8.37 8.18 2gaqA6 LEU 23 HA 0.12 0.02 0.48 -0.75 4.35 4.21 2gaqA6 LEU 23 HB2 0.14 0.22 0.33 -0.04 1.64 2.28 2gaqA6 LEU 23 HB3 0.13 -0.04 0.15 -0.04 1.64 1.84 2gaqA6 LEU 23 HG 0.08 0.04 0.05 -0.04 1.64 1.77 2gaqA6 LEU 23 HD13 0.07 -0.00 -0.30 -0.04 0.93 0.65 2gaqA6 LEU 23 HD23 0.07 -0.05 0.11 -0.04 0.89 0.98 2gaqA6 TYR 24 H 0.36 0.46 -0.36 -0.55 8.29 8.19 2gaqA6 TYR 24 HA 0.00 -0.12 0.45 -0.75 4.56 4.14 2gaqA6 TYR 24 HB2 -0.06 -0.06 -0.20 -0.04 3.06 2.70 2gaqA6 TYR 24 HB3 -0.03 0.13 0.08 -0.04 2.98 3.12 2gaqA6 TYR 24 HD2 -1.28 -0.04 -0.22 -0.04 7.15 5.56 2gaqA6 TYR 24 HE2 -0.76 0.04 -0.04 -0.04 6.85 6.05 2gaqA6 PHE 25 H 0.55 1.00 0.28 -0.55 8.34 9.62 2gaqA6 PHE 25 HA -0.01 0.04 0.35 -0.75 4.62 4.24 2gaqA6 PHE 25 HB2 0.52 0.11 0.04 -0.04 3.15 3.77 2gaqA6 PHE 25 HB3 0.18 -0.01 -0.14 -0.04 3.06 3.05 2gaqA6 PHE 25 HD2 0.13 0.02 0.06 -0.04 7.28 7.44 2gaqA6 PHE 25 HE2 0.16 -0.01 -0.00 -0.04 7.38 7.48 2gaqA6 PHE 25 HZ 0.16 -0.01 -0.01 -0.04 7.32 7.42 2gaqA6 GLY 26 H 0.21 0.06 -0.56 -0.55 8.43 7.59 2gaqA6 GLY 26 HA2 0.09 0.12 0.73 -0.51 4.01 4.43 2gaqA6 GLY 26 HA3 0.10 0.05 0.30 -0.51 4.01 3.95 2gaqA6 GLU 27 H 0.12 0.19 -0.17 -0.55 8.60 8.20 2gaqA6 GLU 27 HA 0.05 0.19 0.87 -0.75 4.29 4.64 2gaqA6 GLU 27 HB2 0.08 0.03 0.18 -0.04 2.09 2.34 2gaqA6 GLU 27 HB3 0.05 -0.03 0.18 -0.04 1.99 2.15 2gaqA6 GLU 27 HG2 0.09 0.06 0.11 -0.04 2.34 2.56 2gaqA6 GLU 27 HG3 0.06 -0.05 0.03 -0.04 2.34 2.34 2gaqA6 ARG 28 H 0.04 0.36 -0.01 -0.55 8.46 8.29 2gaqA6 ARG 28 HA 0.07 0.05 0.36 -0.75 4.34 4.06 2gaqA6 ARG 28 HB2 0.01 0.06 -0.15 -0.04 1.90 1.78 2gaqA6 ARG 28 HB3 0.05 -0.08 0.25 -0.04 1.80 1.97 2gaqA6 ARG 28 HG2 -0.44 -0.06 0.06 -0.04 1.67 1.20 2gaqA6 ARG 28 HG3 -0.13 0.10 -0.02 -0.04 1.67 1.57 2gaqA6 ARG 28 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.11 2gaqA6 ARG 28 HD3 -0.05 -0.04 0.02 -0.04 3.22 3.11 2gaqA6 ASN 29 H 0.16 0.73 -0.26 -0.55 8.53 8.62 2gaqA6 ASN 29 HA 0.07 0.15 0.37 -0.75 4.76 4.59 2gaqA6 ASN 29 HB2 0.07 0.30 0.02 -0.04 2.88 3.23 2gaqA6 ASN 29 HB3 0.08 -0.06 0.21 -0.04 2.79 2.99 2gaqA6 ASN 29 HD21 0.04 0.11 0.05 -0.04 7.03 7.19 2gaqA6 ASN 29 HD22 0.03 0.00 0.03 -0.04 7.74 7.76 2gaqA6 VAL 30 H 0.02 0.46 0.10 -0.55 8.24 8.27 2gaqA6 VAL 30 HA -0.04 0.04 0.37 -0.75 4.13 3.74 2gaqA6 VAL 30 HB -0.12 0.07 0.06 -0.04 2.12 2.08 2gaqA6 VAL 30 HG13 -0.11 -0.00 -0.00 -0.04 0.97 0.81 2gaqA6 VAL 30 HG23 -0.84 0.03 0.00 -0.04 0.95 0.11 2gaqA6 LYS 31 H 0.02 0.06 -0.37 -0.55 8.42 7.58 2gaqA6 LYS 31 HA 0.03 0.11 0.29 -0.75 4.32 3.99 2gaqA6 LYS 31 HB2 -0.02 0.05 0.07 -0.04 1.87 1.93 2gaqA6 LYS 31 HB3 0.02 -0.03 0.09 -0.04 1.79 1.83 2gaqA6 LYS 31 HG2 0.02 0.03 -0.01 -0.04 1.46 1.45 2gaqA6 LYS 31 HG3 0.04 0.01 -0.16 -0.04 1.46 1.31 2gaqA6 LYS 31 HD2 0.07 0.00 -0.07 -0.04 1.69 1.65 2gaqA6 LYS 31 HD3 0.05 -0.01 0.07 -0.04 1.68 1.74 2gaqA6 LYS 31 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2gaqA6 LYS 31 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2gaqA6 GLY 32 H 0.07 0.15 -0.22 -0.55 8.43 7.89 2gaqA6 GLY 32 HA2 0.07 0.06 0.33 -0.51 4.01 3.96 2gaqA6 GLY 32 HA3 0.07 0.09 0.34 -0.51 4.01 4.00 2gaqA6 MET 33 H 0.11 0.45 -0.03 -0.55 8.47 8.46 2gaqA6 MET 33 HA 0.08 -0.00 0.42 -0.75 4.52 4.26 2gaqA6 MET 33 HB2 0.12 -0.17 0.07 -0.04 2.15 2.13 2gaqA6 MET 33 HB3 0.15 0.09 0.15 -0.04 2.03 2.38 2gaqA6 MET 33 HG2 0.09 0.00 0.14 -0.04 2.63 2.83 2gaqA6 MET 33 HG3 0.17 0.04 -0.17 -0.04 2.56 2.56 2gaqA6 MET 33 HE3 0.20 -0.00 -0.13 -0.04 2.10 2.13 2gaqA6 PHE 34 H 0.25 0.46 -0.42 -0.55 8.34 8.09 2gaqA6 PHE 34 HA -0.00 -0.04 0.29 -0.75 4.62 4.12 2gaqA6 PHE 34 HB2 0.04 0.30 0.17 -0.04 3.15 3.62 2gaqA6 PHE 34 HB3 0.05 0.09 0.07 -0.04 3.06 3.23 2gaqA6 PHE 34 HD2 -0.02 -0.00 -0.04 -0.04 7.28 7.18 2gaqA6 PHE 34 HE2 -0.23 -0.00 -0.05 -0.04 7.38 7.05 2gaqA6 PHE 34 HZ 0.17 -0.02 -0.07 -0.04 7.32 7.36 2gaqA6 GLU 35 H 0.11 0.58 -0.33 -0.55 8.60 8.41 2gaqA6 GLU 35 HA 0.02 0.04 0.48 -0.75 4.29 4.07 2gaqA6 GLU 35 HB2 0.07 0.02 0.12 -0.04 2.09 2.26 2gaqA6 GLU 35 HB3 0.04 0.05 0.08 -0.04 1.99 2.11 2gaqA6 GLU 35 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 2gaqA6 GLU 35 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 2gaqA6 VAL 36 H 0.01 0.28 0.02 -0.55 8.24 7.99 2gaqA6 VAL 36 HA -0.06 0.09 0.68 -0.75 4.13 4.08 2gaqA6 VAL 36 HB -0.01 -0.00 0.04 -0.04 2.12 2.11 2gaqA6 VAL 36 HG13 0.00 0.01 -0.02 -0.04 0.97 0.93 2gaqA6 VAL 36 HG23 -0.05 -0.01 0.05 -0.04 0.95 0.90 2gaqA6 LEU 37 H -0.07 0.63 0.03 -0.55 8.37 8.41 2gaqA6 LEU 37 HA -0.14 0.00 0.41 -0.75 4.35 3.87 2gaqA6 LEU 37 HB2 -0.09 0.22 0.02 -0.04 1.64 1.75 2gaqA6 LEU 37 HB3 -0.16 0.01 -0.09 -0.04 1.64 1.35 2gaqA6 LEU 37 HG -0.23 -0.02 -0.10 -0.04 1.64 1.24 2gaqA6 LEU 37 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.75 2gaqA6 LEU 37 HD23 -0.15 -0.02 -0.16 -0.04 0.89 0.52 2gaqA6 GLU 38 H -0.18 0.29 -0.34 -0.55 8.60 7.83 2gaqA6 GLU 38 HA -0.20 -0.01 0.35 -0.75 4.29 3.67 2gaqA6 GLU 38 HB2 -0.10 0.13 0.31 -0.04 2.09 2.38 2gaqA6 GLU 38 HB3 -0.09 -0.05 0.05 -0.04 1.99 1.86 2gaqA6 GLU 38 HG2 -0.31 -0.07 0.08 -0.04 2.34 2.00 2gaqA6 GLU 38 HG3 -0.03 0.00 0.03 -0.04 2.34 2.30 2gaqA6 PRO 39 HA -0.17 0.02 0.38 -0.51 4.44 4.16 2gaqA6 PRO 39 HB2 -0.17 -0.00 0.08 -0.04 2.28 2.14 2gaqA6 PRO 39 HB3 -0.11 0.03 0.10 -0.04 2.02 1.99 2gaqA6 PRO 39 HG2 -0.16 0.15 0.08 -0.04 2.03 2.05 2gaqA6 PRO 39 HG3 -0.09 0.05 0.10 -0.04 2.03 2.04 2gaqA6 PRO 39 HD2 -0.13 -0.04 -0.76 -0.04 3.68 2.72 2gaqA6 PRO 39 HD3 -0.09 0.23 0.10 -0.04 3.65 3.84 2gaqA6 LEU 40 H -0.22 0.29 -0.47 -0.55 8.37 7.43 2gaqA6 LEU 40 HA -0.63 -0.03 0.03 -0.75 4.35 2.95 2gaqA6 LEU 40 HB2 -0.19 0.07 0.05 -0.04 1.64 1.53 2gaqA6 LEU 40 HB3 -0.42 -0.09 -0.06 -0.04 1.64 1.03 2gaqA6 LEU 40 HG -0.31 0.14 0.06 -0.04 1.64 1.49 2gaqA6 LEU 40 HD13 -0.21 -0.04 -0.16 -0.04 0.93 0.48 2gaqA6 LEU 40 HD23 -0.86 -0.03 -0.17 -0.04 0.89 -0.21 2gaqA6 HIS 41 H -0.08 0.57 -0.34 -0.55 8.41 8.01 2gaqA6 HIS 41 HA -0.02 0.01 0.50 -0.75 4.63 4.36 2gaqA6 HIS 41 HB2 -0.11 -0.04 -0.00 -0.04 3.26 3.08 2gaqA6 HIS 41 HB3 -0.15 0.29 0.16 -0.04 3.20 3.45 2gaqA6 HIS 41 HD2 -0.10 0.01 -0.02 -0.04 6.97 6.80 2gaqA6 HIS 41 HE1 -0.04 -0.03 -0.03 -0.04 7.75 7.60 2gaqA6 ALA 42 H -0.29 0.42 -0.02 -0.55 8.40 7.95 2gaqA6 ALA 42 HA -0.38 0.06 0.57 -0.75 4.34 3.83 2gaqA6 ALA 42 HB3 -0.24 0.02 0.15 -0.04 1.41 1.29 2gaqA6 MET 43 H -0.41 0.97 0.19 -0.55 8.47 8.67 2gaqA6 MET 43 HA -0.71 0.02 0.29 -0.75 4.52 3.36 2gaqA6 MET 43 HB2 -0.80 0.05 -0.17 -0.04 2.15 1.18 2gaqA6 MET 43 HB3 -1.63 -0.07 -0.01 -0.04 2.03 0.28 2gaqA6 MET 43 HG2 -0.29 0.02 0.05 -0.04 2.63 2.36 2gaqA6 MET 43 HG3 -0.29 -0.03 -0.07 -0.04 2.56 2.12 2gaqA6 MET 43 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 2gaqA6 MET 44 H -0.35 0.17 -1.02 -0.55 8.47 6.72 2gaqA6 MET 44 HA 0.01 0.06 0.70 -0.75 4.52 4.53 2gaqA6 MET 44 HB2 0.73 -0.17 0.02 -0.04 2.15 2.69 2gaqA6 MET 44 HB3 0.46 0.29 0.00 -0.04 2.03 2.74 2gaqA6 MET 44 HG2 0.27 -0.05 0.02 -0.04 2.63 2.84 2gaqA6 MET 44 HG3 0.08 0.35 -0.07 -0.04 2.56 2.88 2gaqA6 MET 44 HE3 0.12 0.01 -0.02 -0.04 2.10 2.17 2gaqA6 GLU 45 H -0.19 0.34 -0.13 -0.55 8.60 8.07 2gaqA6 GLU 45 HA 0.03 0.09 0.63 -0.75 4.29 4.28 2gaqA6 GLU 45 HB2 -0.06 0.11 0.14 -0.04 2.09 2.24 2gaqA6 GLU 45 HB3 -0.10 0.00 0.17 -0.04 1.99 2.02 2gaqA6 GLU 45 HG2 0.02 -0.01 0.09 -0.04 2.34 2.39 2gaqA6 GLU 45 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.30 2gaqA6 ARG 46 H -0.11 0.58 0.15 -0.55 8.46 8.53 2gaqA6 ARG 46 HA 0.05 -0.02 0.29 -0.75 4.34 3.90 2gaqA6 ARG 46 HB2 -0.01 0.03 0.04 -0.04 1.90 1.92 2gaqA6 ARG 46 HB3 0.29 0.04 -0.03 -0.04 1.80 2.06 2gaqA6 ARG 46 HG2 0.18 0.02 -0.09 -0.04 1.67 1.74 2gaqA6 ARG 46 HG3 0.07 -0.03 0.05 -0.04 1.67 1.72 2gaqA6 ARG 46 HD2 0.08 -0.03 -0.04 -0.04 3.22 3.19 2gaqA6 ARG 46 HD3 0.27 0.01 -0.05 -0.04 3.22 3.41 2gaqA6 GLY 47 H 0.31 0.04 -0.69 -0.55 8.43 7.55 2gaqA6 GLY 47 HA2 0.17 0.12 0.23 -0.51 4.01 4.01 2gaqA6 GLY 47 HA3 0.15 0.11 0.71 -0.51 4.01 4.46 2gaqA6 PRO 48 HA 0.12 0.08 0.39 -0.51 4.44 4.53 2gaqA6 PRO 48 HB2 0.01 -0.11 -0.30 -0.04 2.28 1.83 2gaqA6 PRO 48 HB3 0.10 0.13 -0.10 -0.04 2.02 2.11 2gaqA6 PRO 48 HG2 0.03 0.11 -0.12 -0.04 2.03 2.01 2gaqA6 PRO 48 HG3 0.03 0.04 -0.04 -0.04 2.03 2.02 2gaqA6 PRO 48 HD2 0.09 0.11 0.17 -0.04 3.68 4.01 2gaqA6 PRO 48 HD3 0.15 0.20 0.13 -0.04 3.65 4.08 2gaqA6 GLN 49 H 0.04 0.13 -0.43 -0.55 8.47 7.66 2gaqA6 GLN 49 HA -0.01 0.06 0.26 -0.75 4.36 3.92 2gaqA6 GLN 49 HB2 -0.03 0.09 -0.10 -0.04 2.15 2.07 2gaqA6 GLN 49 HB3 -0.11 0.03 -0.03 -0.04 2.02 1.87 2gaqA6 GLN 49 HG2 -0.07 -0.09 0.01 -0.04 2.40 2.21 2gaqA6 GLN 49 HG3 -0.04 0.05 -0.16 -0.04 2.39 2.20 2gaqA6 GLN 49 HE21 -0.05 -0.05 -0.02 -0.04 6.97 6.81 2gaqA6 GLN 49 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.62 2gaqA6 THR 50 H -0.09 0.20 0.28 -0.55 8.28 8.12 2gaqA6 THR 50 HA -0.04 0.10 0.39 -0.75 4.39 4.08 2gaqA6 THR 50 HB -0.06 0.06 0.12 -0.04 4.32 4.39 2gaqA6 THR 50 HG23 -0.11 -0.06 0.18 -0.04 1.22 1.19 2gaqA6 LEU 51 H -0.06 -0.05 0.02 -0.55 8.37 7.74 2gaqA6 LEU 51 HA -0.04 0.09 0.18 -0.75 4.35 3.82 2gaqA6 LEU 51 HB2 -0.04 0.01 -0.43 -0.04 1.64 1.14 2gaqA6 LEU 51 HB3 -0.05 -0.02 0.12 -0.04 1.64 1.66 2gaqA6 LEU 51 HG -0.04 0.05 0.14 -0.04 1.64 1.75 2gaqA6 LEU 51 HD13 -0.03 0.02 0.02 -0.04 0.93 0.90 2gaqA6 LEU 51 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 2gaqA6 LYS 52 H -0.06 0.03 0.12 -0.55 8.42 7.95 2gaqA6 LYS 52 HA -0.07 0.29 0.85 -0.75 4.32 4.64 2gaqA6 LYS 52 HB2 -0.08 -0.06 0.18 -0.04 1.87 1.86 2gaqA6 LYS 52 HB3 -0.07 0.05 0.10 -0.04 1.79 1.83 2gaqA6 LYS 52 HG2 -0.06 0.03 -0.38 -0.04 1.46 1.00 2gaqA6 LYS 52 HG3 -0.07 -0.02 -0.01 -0.04 1.46 1.33 2gaqA6 LYS 52 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 2gaqA6 LYS 52 HD3 -0.06 -0.00 0.03 -0.04 1.68 1.60 2gaqA6 LYS 52 HE2 -0.06 0.08 0.01 -0.04 2.99 2.99 2gaqA6 LYS 52 HE3 -0.05 0.02 -0.06 -0.04 2.99 2.86 2gaqA6 GLU 53 H -0.06 0.14 0.14 -0.55 8.60 8.28 2gaqA6 GLU 53 HA 0.25 -0.03 0.56 -0.75 4.29 4.31 2gaqA6 GLU 53 HB2 -0.03 0.20 0.30 -0.04 2.09 2.52 2gaqA6 GLU 53 HB3 0.57 -0.05 0.25 -0.04 1.99 2.71 2gaqA6 GLU 53 HG2 -0.69 0.03 0.19 -0.04 2.34 1.83 2gaqA6 GLU 53 HG3 -0.14 -0.07 0.12 -0.04 2.34 2.20 2gaqA6 THR 54 H -0.00 0.50 -0.39 -0.55 8.28 7.84 2gaqA6 THR 54 HA -0.36 -0.02 0.31 -0.75 4.39 3.56 2gaqA6 THR 54 HB -0.05 -0.06 -0.32 -0.04 4.32 3.86 2gaqA6 THR 54 HG23 -0.15 0.00 -0.11 -0.04 1.22 0.92 2gaqA6 SER 55 H -0.18 0.09 0.09 -0.55 8.46 7.91 2gaqA6 SER 55 HA -0.14 0.26 0.74 -0.75 4.49 4.60 2gaqA6 SER 55 HB2 0.03 0.08 0.08 -0.04 3.95 4.09 2gaqA6 SER 55 HB3 -0.03 0.13 0.13 -0.04 3.93 4.12 2gaqA6 PHE 56 H -0.28 0.08 0.07 -0.55 8.34 7.66 2gaqA6 PHE 56 HA 0.09 0.04 0.32 -0.75 4.62 4.32 2gaqA6 PHE 56 HB2 0.01 0.07 0.06 -0.04 3.15 3.25 2gaqA6 PHE 56 HB3 -0.09 0.05 0.10 -0.04 3.06 3.07 2gaqA6 PHE 56 HD2 -0.38 0.05 -0.15 -0.04 7.28 6.76 2gaqA6 PHE 56 HE2 -1.45 0.08 -0.08 -0.04 7.38 5.89 2gaqA6 PHE 56 HZ -0.25 0.17 -0.05 -0.04 7.32 7.14 2gaqA6 ASN 57 H -1.85 0.04 -0.20 -0.55 8.53 5.97 2gaqA6 ASN 57 HA -0.18 0.04 -0.06 -0.75 4.76 3.81 2gaqA6 ASN 57 HB2 -0.75 -0.02 0.02 -0.04 2.88 2.09 2gaqA6 ASN 57 HB3 -0.45 0.00 -0.04 -0.04 2.79 2.26 2gaqA6 ASN 57 HD21 -0.12 0.01 -0.22 -0.04 7.03 6.65 2gaqA6 ASN 57 HD22 -0.05 0.03 -0.03 -0.04 7.74 7.65 2gaqA6 GLN 58 H -0.33 0.00 -1.10 -0.55 8.47 6.50 2gaqA6 GLN 58 HA -0.14 0.07 0.39 -0.75 4.36 3.93 2gaqA6 GLN 58 HB2 -0.19 0.26 0.03 -0.04 2.15 2.21 2gaqA6 GLN 58 HB3 -0.22 0.04 0.09 -0.04 2.02 1.89 2gaqA6 GLN 58 HG2 -0.11 -0.02 0.03 -0.04 2.40 2.27 2gaqA6 GLN 58 HG3 -0.12 -0.01 0.03 -0.04 2.39 2.25 2gaqA6 GLN 58 HE21 -0.08 0.00 0.02 -0.04 6.97 6.88 2gaqA6 GLN 58 HE22 -0.08 -0.03 -0.02 -0.04 7.69 7.53 2gaqA6 ALA 59 H -0.32 0.15 -0.03 -0.55 8.40 7.66 2gaqA6 ALA 59 HA -0.13 0.18 0.75 -0.75 4.34 4.39 2gaqA6 ALA 59 HB3 -0.42 0.00 0.06 -0.04 1.41 1.02 2gaqA6 TYR 60 H -0.50 0.12 0.22 -0.55 8.29 7.57 2gaqA6 TYR 60 HA 0.06 0.06 0.37 -0.75 4.56 4.30 2gaqA6 TYR 60 HB2 0.12 -0.13 0.25 -0.04 3.06 3.26 2gaqA6 TYR 60 HB3 0.07 -0.07 0.21 -0.04 2.98 3.15 2gaqA6 TYR 60 HD2 0.04 -0.04 -0.06 -0.04 7.15 7.05 2gaqA6 TYR 60 HE2 -0.00 0.04 -0.06 -0.04 6.85 6.78 2gaqA6 GLY 61 H 0.04 0.58 -0.79 -0.55 8.43 7.71 2gaqA6 GLY 61 HA2 0.09 -0.04 0.20 -0.51 4.01 3.75 2gaqA6 GLY 61 HA3 0.03 0.18 0.18 -0.51 4.01 3.89 2gaqA6 ARG 62 H 0.12 0.07 -0.53 -0.55 8.46 7.57 2gaqA6 ARG 62 HA 0.06 0.14 0.53 -0.75 4.34 4.33 2gaqA6 ARG 62 HB2 0.10 0.00 0.04 -0.04 1.90 2.00 2gaqA6 ARG 62 HB3 0.08 0.01 0.09 -0.04 1.80 1.94 2gaqA6 ARG 62 HG2 0.08 0.02 -0.02 -0.04 1.67 1.70 2gaqA6 ARG 62 HG3 0.06 -0.03 -0.25 -0.04 1.67 1.41 2gaqA6 ARG 62 HD2 0.07 0.04 -0.00 -0.04 3.22 3.28 2gaqA6 ARG 62 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.22 2gaqA6 ASP 63 H 0.12 0.40 -0.39 -0.55 8.40 7.98 2gaqA6 ASP 63 HA 0.02 0.16 0.25 -0.75 4.63 4.31 2gaqA6 ASP 63 HB2 0.11 0.14 0.18 -0.04 2.71 3.10 2gaqA6 ASP 63 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 2gaqA6 LEU 64 H -0.10 0.19 -0.01 -0.55 8.37 7.91 2gaqA6 LEU 64 HA -0.24 0.06 0.22 -0.75 4.35 3.63 2gaqA6 LEU 64 HB2 0.19 0.08 0.02 -0.04 1.64 1.90 2gaqA6 LEU 64 HB3 -0.30 -0.03 0.10 -0.04 1.64 1.36 2gaqA6 LEU 64 HG -1.22 -0.07 -0.17 -0.04 1.64 0.14 2gaqA6 LEU 64 HD13 0.14 0.03 -0.25 -0.04 0.93 0.82 2gaqA6 LEU 64 HD23 -1.88 -0.00 -0.05 -0.04 0.89 -1.08 2gaqA6 MET 65 H -0.06 0.06 -0.40 -0.55 8.47 7.54 2gaqA6 MET 65 HA 0.13 0.07 0.24 -0.75 4.52 4.20 2gaqA6 MET 65 HB2 0.40 -0.11 -0.09 -0.04 2.15 2.32 2gaqA6 MET 65 HB3 0.10 0.17 -0.12 -0.04 2.03 2.14 2gaqA6 MET 65 HG2 0.13 -0.02 0.02 -0.04 2.63 2.72 2gaqA6 MET 65 HG3 0.09 -0.02 0.00 -0.04 2.56 2.59 2gaqA6 MET 65 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.99 2gaqA6 GLU 66 H -0.06 0.33 -0.33 -0.55 8.60 7.99 2gaqA6 GLU 66 HA -0.50 -0.01 0.33 -0.75 4.29 3.36 2gaqA6 GLU 66 HB2 -0.00 0.17 0.02 -0.04 2.09 2.24 2gaqA6 GLU 66 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 2gaqA6 GLU 66 HG2 -0.46 -0.06 -0.00 -0.04 2.34 1.78 2gaqA6 GLU 66 HG3 -0.15 0.07 -0.01 -0.04 2.34 2.21 2gaqA6 ALA 67 H -0.14 0.58 -0.22 -0.55 8.40 8.07 2gaqA6 ALA 67 HA -0.02 -0.01 0.18 -0.75 4.34 3.73 2gaqA6 ALA 67 HB3 -0.73 -0.04 -0.07 -0.04 1.41 0.53 2gaqA6 GLN 68 H -0.09 0.56 -0.34 -0.55 8.47 8.05 2gaqA6 GLN 68 HA -0.05 0.08 0.63 -0.75 4.36 4.26 2gaqA6 GLN 68 HB2 -0.06 -0.03 -0.05 -0.04 2.15 1.96 2gaqA6 GLN 68 HB3 0.13 -0.04 -0.11 -0.04 2.02 1.96 2gaqA6 GLN 68 HG2 -0.03 0.20 0.06 -0.04 2.40 2.59 2gaqA6 GLN 68 HG3 0.07 -0.06 -0.20 -0.04 2.39 2.16 2gaqA6 GLN 68 HE21 0.34 0.09 -0.27 -0.04 6.97 7.08 2gaqA6 GLN 68 HE22 0.17 -0.04 -0.32 -0.04 7.69 7.45 2gaqA6 GLU 69 H -0.24 0.51 0.13 -0.55 8.60 8.45 2gaqA6 GLU 69 HA -0.26 0.01 0.48 -0.75 4.29 3.76 2gaqA6 GLU 69 HB2 -0.27 0.29 0.14 -0.04 2.09 2.21 2gaqA6 GLU 69 HB3 -0.78 -0.02 0.14 -0.04 1.99 1.28 2gaqA6 GLU 69 HG2 -0.16 -0.01 0.11 -0.04 2.34 2.24 2gaqA6 GLU 69 HG3 -0.29 0.01 0.00 -0.04 2.34 2.03 2gaqA6 TRP 70 H -0.24 0.42 -0.56 -0.55 7.97 7.04 2gaqA6 TRP 70 HA 0.02 -0.00 0.31 -0.75 4.62 4.19 2gaqA6 TRP 70 HB2 0.00 0.14 0.00 -0.04 3.23 3.34 2gaqA6 TRP 70 HB3 0.05 -0.15 0.12 -0.04 3.23 3.22 2gaqA6 TRP 70 HD1 -0.03 0.01 -0.19 -0.04 7.22 6.97 2gaqA6 TRP 70 HE1 -0.01 -0.01 -0.09 -0.04 10.20 10.05 2gaqA6 TRP 70 HE3 0.02 -0.06 -0.09 -0.04 7.59 7.42 2gaqA6 TRP 70 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 2gaqA6 TRP 70 HZ3 0.02 -0.00 -0.05 -0.04 7.13 7.05 2gaqA6 TRP 70 HH2 0.01 0.01 -0.04 -0.04 7.19 7.14 2gaqA6 CYS 71 H -0.01 0.61 -0.57 -0.55 8.50 7.98 2gaqA6 CYS 71 HA 0.22 0.09 0.39 -0.75 4.58 4.52 2gaqA6 CYS 71 HB2 -0.35 0.22 0.08 -0.04 2.97 2.88 2gaqA6 CYS 71 HB3 -0.04 -0.04 0.17 -0.04 2.97 3.02 2gaqA6 ARG 72 H 0.11 0.27 0.12 -0.55 8.46 8.40 2gaqA6 ARG 72 HA 0.11 0.07 0.24 -0.75 4.34 4.01 2gaqA6 ARG 72 HB2 0.10 0.04 0.18 -0.04 1.90 2.18 2gaqA6 ARG 72 HB3 0.13 0.03 0.02 -0.04 1.80 1.94 2gaqA6 ARG 72 HG2 0.08 -0.01 0.11 -0.04 1.67 1.81 2gaqA6 ARG 72 HG3 0.08 0.02 0.05 -0.04 1.67 1.78 2gaqA6 ARG 72 HD2 0.07 0.02 0.03 -0.04 3.22 3.30 2gaqA6 ARG 72 HD3 0.08 -0.00 0.01 -0.04 3.22 3.26 2gaqA6 LYS 73 H 0.24 0.05 -0.81 -0.55 8.42 7.35 2gaqA6 LYS 73 HA 0.10 0.08 0.61 -0.75 4.32 4.36 2gaqA6 LYS 73 HB2 0.39 -0.02 0.01 -0.04 1.87 2.21 2gaqA6 LYS 73 HB3 0.13 0.05 0.07 -0.04 1.79 2.00 2gaqA6 LYS 73 HG2 0.08 0.02 -0.01 -0.04 1.46 1.51 2gaqA6 LYS 73 HG3 0.01 0.04 -0.01 -0.04 1.46 1.45 2gaqA6 LYS 73 HD2 -0.15 0.02 -0.01 -0.04 1.69 1.51 2gaqA6 LYS 73 HD3 -0.03 -0.07 0.03 -0.04 1.68 1.57 2gaqA6 LYS 73 HE2 -0.04 -0.02 0.04 -0.04 2.99 2.93 2gaqA6 LYS 73 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 2gaqA6 TYR 74 H 0.32 0.65 0.01 -0.55 8.29 8.72 2gaqA6 TYR 74 HA 0.01 -0.16 0.15 -0.75 4.56 3.81 2gaqA6 TYR 74 HB2 0.16 0.08 0.15 -0.04 3.06 3.40 2gaqA6 TYR 74 HB3 0.22 0.06 0.11 -0.04 2.98 3.33 2gaqA6 TYR 74 HD2 -0.16 0.01 -0.12 -0.04 7.15 6.84 2gaqA6 TYR 74 HE2 -0.66 -0.06 -0.11 -0.04 6.85 5.98 2gaqA6 MET 75 H 0.18 0.57 -0.31 -0.55 8.47 8.36 2gaqA6 MET 75 HA 0.03 0.07 0.59 -0.75 4.52 4.45 2gaqA6 MET 75 HB2 0.12 0.02 -0.05 -0.04 2.15 2.21 2gaqA6 MET 75 HB3 0.08 -0.01 -0.08 -0.04 2.03 1.97 2gaqA6 MET 75 HG2 0.29 -0.01 -0.08 -0.04 2.63 2.79 2gaqA6 MET 75 HG3 0.18 -0.08 -0.16 -0.04 2.56 2.45 2gaqA6 MET 75 HE3 0.21 0.01 -0.01 -0.04 2.10 2.27 2gaqA6 LYS 76 H 0.04 0.23 -0.05 -0.55 8.42 8.08 2gaqA6 LYS 76 HA -0.02 0.13 0.65 -0.75 4.32 4.32 2gaqA6 LYS 76 HB2 0.03 0.15 0.21 -0.04 1.87 2.22 2gaqA6 LYS 76 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 2gaqA6 LYS 76 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 2gaqA6 LYS 76 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.36 2gaqA6 LYS 76 HD2 0.03 0.02 0.04 -0.04 1.69 1.73 2gaqA6 LYS 76 HD3 0.01 -0.02 0.01 -0.04 1.68 1.65 2gaqA6 LYS 76 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2gaqA6 LYS 76 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96 2gaqA6 SER 77 H -0.01 0.44 0.26 -0.55 8.46 8.60 2gaqA6 SER 77 HA -0.05 0.07 0.53 -0.75 4.49 4.28 2gaqA6 SER 77 HB2 -0.02 -0.02 0.19 -0.04 3.95 4.06 2gaqA6 SER 77 HB3 -0.04 -0.06 -0.01 -0.04 3.93 3.78 2gaqA6 GLY 78 H -0.14 0.18 -0.34 -0.55 8.43 7.57 2gaqA6 GLY 78 HA2 -0.61 0.28 0.22 -0.51 4.01 3.39 2gaqA6 GLY 78 HA3 -0.29 0.07 0.16 -0.51 4.01 3.45 2gaqA6 ASN 79 H -0.16 0.05 -0.46 -0.55 8.53 7.41 2gaqA6 ASN 79 HA -0.12 0.19 0.57 -0.75 4.76 4.64 2gaqA6 ASN 79 HB2 -0.08 0.02 -0.03 -0.04 2.88 2.75 2gaqA6 ASN 79 HB3 -0.07 -0.20 -0.01 -0.04 2.79 2.47 2gaqA6 ASN 79 HD21 -0.06 -0.09 0.00 -0.04 7.03 6.84 2gaqA6 ASN 79 HD22 -0.06 0.07 0.01 -0.04 7.74 7.72 2gaqA6 VAL 80 H -0.09 0.36 0.22 -0.55 8.24 8.18 2gaqA6 VAL 80 HA 0.06 0.04 0.41 -0.75 4.13 3.88 2gaqA6 VAL 80 HB -0.05 0.06 0.15 -0.04 2.12 2.24 2gaqA6 VAL 80 HG13 -0.07 -0.00 0.05 -0.04 0.97 0.91 2gaqA6 VAL 80 HG23 -0.09 0.05 0.09 -0.04 0.95 0.97 2gaqA6 LYS 81 H -0.04 0.08 -0.64 -0.55 8.42 7.26 2gaqA6 LYS 81 HA -0.03 0.05 0.23 -0.75 4.32 3.82 2gaqA6 LYS 81 HB2 -0.07 0.03 0.01 -0.04 1.87 1.80 2gaqA6 LYS 81 HB3 -0.07 0.06 0.05 -0.04 1.79 1.78 2gaqA6 LYS 81 HG2 -0.05 -0.06 0.01 -0.04 1.46 1.32 2gaqA6 LYS 81 HG3 -0.05 0.07 0.01 -0.04 1.46 1.44 2gaqA6 LYS 81 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.64 2gaqA6 LYS 81 HD3 -0.03 -0.09 -0.11 -0.04 1.68 1.40 2gaqA6 LYS 81 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2gaqA6 LYS 81 HE3 -0.04 0.04 -0.01 -0.04 2.99 2.95 2gaqA6 ASP 82 H 0.03 0.54 -0.25 -0.55 8.40 8.17 2gaqA6 ASP 82 HA -0.06 0.07 0.54 -0.75 4.63 4.43 2gaqA6 ASP 82 HB2 0.24 0.10 0.11 -0.04 2.71 3.11 2gaqA6 ASP 82 HB3 0.19 0.06 0.05 -0.04 2.70 2.96 2gaqA6 LEU 83 H 0.11 0.19 -0.11 -0.55 8.37 8.01 2gaqA6 LEU 83 HA 0.07 0.07 0.29 -0.75 4.35 4.02 2gaqA6 LEU 83 HB2 0.21 0.00 0.11 -0.04 1.64 1.92 2gaqA6 LEU 83 HB3 -0.08 0.02 0.11 -0.04 1.64 1.65 2gaqA6 LEU 83 HG -0.21 -0.00 -0.02 -0.04 1.64 1.37 2gaqA6 LEU 83 HD13 -0.17 -0.02 -0.07 -0.04 0.93 0.63 2gaqA6 LEU 83 HD23 -0.25 0.02 -0.05 -0.04 0.89 0.57 2gaqA6 THR 84 H 0.01 0.91 0.09 -0.55 8.28 8.74 2gaqA6 THR 84 HA 0.05 0.01 0.29 -0.75 4.39 3.99 2gaqA6 THR 84 HB -0.01 -0.03 0.02 -0.04 4.32 4.26 2gaqA6 THR 84 HG23 -0.00 0.04 -0.07 -0.04 1.22 1.15 2gaqA6 GLN 85 H 0.06 0.22 -0.62 -0.55 8.47 7.58 2gaqA6 GLN 85 HA 0.06 0.03 0.34 -0.75 4.36 4.03 2gaqA6 GLN 85 HB2 0.01 0.22 0.16 -0.04 2.15 2.50 2gaqA6 GLN 85 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 2gaqA6 GLN 85 HG2 0.01 -0.05 -0.00 -0.04 2.40 2.33 2gaqA6 GLN 85 HG3 -0.02 0.04 0.03 -0.04 2.39 2.40 2gaqA6 GLN 85 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 2gaqA6 GLN 85 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.68 2gaqA6 ALA 86 H 0.08 0.72 0.14 -0.55 8.40 8.79 2gaqA6 ALA 86 HA -0.21 -0.10 0.30 -0.75 4.34 3.58 2gaqA6 ALA 86 HB3 -0.05 0.03 0.14 -0.04 1.41 1.50 2gaqA6 TRP 87 H 0.37 0.63 -0.44 -0.55 7.97 7.97 2gaqA6 TRP 87 HA 0.24 -0.03 0.25 -0.75 4.62 4.33 2gaqA6 TRP 87 HB2 0.08 0.11 0.02 -0.04 3.23 3.40 2gaqA6 TRP 87 HB3 0.04 0.11 0.17 -0.04 3.23 3.51 2gaqA6 TRP 87 HD1 -0.09 0.03 -0.02 -0.04 7.22 7.10 2gaqA6 TRP 87 HE1 -1.01 0.03 -0.03 -0.04 10.20 9.15 2gaqA6 TRP 87 HE3 0.28 -0.01 -0.13 -0.04 7.59 7.69 2gaqA6 TRP 87 HZ2 -0.31 0.02 0.02 -0.04 7.44 7.13 2gaqA6 TRP 87 HZ3 0.15 -0.01 -0.07 -0.04 7.13 7.16 2gaqA6 TRP 87 HH2 0.27 0.10 0.19 -0.04 7.19 7.70 2gaqA6 ASP 88 H 0.21 0.42 0.00 -0.55 8.40 8.48 2gaqA6 ASP 88 HA 0.04 -0.00 0.19 -0.75 4.63 4.11 2gaqA6 ASP 88 HB2 0.07 0.07 0.19 -0.04 2.71 3.00 2gaqA6 ASP 88 HB3 0.03 0.06 0.16 -0.04 2.70 2.90 2gaqA6 LEU 89 H 0.05 0.59 -0.21 -0.55 8.37 8.25 2gaqA6 LEU 89 HA 0.07 -0.01 0.28 -0.75 4.35 3.94 2gaqA6 LEU 89 HB2 -0.17 0.07 0.04 -0.04 1.64 1.54 2gaqA6 LEU 89 HB3 -0.07 -0.28 -0.01 -0.04 1.64 1.24 2gaqA6 LEU 89 HG 0.02 0.18 -0.06 -0.04 1.64 1.73 2gaqA6 LEU 89 HD13 0.03 0.04 -0.08 -0.04 0.93 0.88 2gaqA6 LEU 89 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.72 2gaqA6 TYR 90 H -0.00 1.00 0.11 -0.55 8.29 8.84 2gaqA6 TYR 90 HA -0.02 -0.11 0.44 -0.75 4.56 4.11 2gaqA6 TYR 90 HB2 -0.05 0.14 0.16 -0.04 3.06 3.28 2gaqA6 TYR 90 HB3 -0.05 -0.04 0.04 -0.04 2.98 2.89 2gaqA6 TYR 90 HD2 0.15 -0.06 -0.12 -0.04 7.15 7.08 2gaqA6 TYR 90 HE2 0.06 -0.00 -0.09 -0.04 6.85 6.77 2gaqA6 TYR 91 H 0.11 0.75 -0.08 -0.55 8.29 8.52 2gaqA6 TYR 91 HA -0.10 0.01 0.45 -0.75 4.56 4.17 2gaqA6 TYR 91 HB2 -0.39 0.09 0.07 -0.04 3.06 2.79 2gaqA6 TYR 91 HB3 -0.09 0.03 0.06 -0.04 2.98 2.94 2gaqA6 TYR 91 HD2 -0.19 0.01 -0.18 -0.04 7.15 6.74 2gaqA6 TYR 91 HE2 -0.08 -0.00 -0.04 -0.04 6.85 6.69 2gaqA6 HIS 92 H 0.23 0.80 0.09 -0.55 8.41 8.98 2gaqA6 HIS 92 HA 0.09 0.01 0.41 -0.75 4.63 4.40 2gaqA6 HIS 92 HB2 0.03 0.09 0.17 -0.04 3.26 3.51 2gaqA6 HIS 92 HB3 -0.01 -0.01 0.18 -0.04 3.20 3.31 2gaqA6 HIS 92 HD2 -0.07 -0.05 -0.08 -0.04 6.97 6.73 2gaqA6 HIS 92 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2gaqA6 VAL 93 H 0.04 0.63 -0.11 -0.55 8.24 8.24 2gaqA6 VAL 93 HA -0.36 -0.03 0.68 -0.75 4.13 3.66 2gaqA6 VAL 93 HB -0.09 0.06 0.17 -0.04 2.12 2.21 2gaqA6 VAL 93 HG13 -0.03 -0.01 0.02 -0.04 0.97 0.92 2gaqA6 VAL 93 HG23 -0.19 -0.06 0.12 -0.04 0.95 0.78 2gaqA6 PHE 94 H 0.09 0.65 -0.04 -0.55 8.34 8.49 2gaqA6 PHE 94 HA -0.12 -0.02 0.37 -0.75 4.62 4.10 2gaqA6 PHE 94 HB2 -0.21 0.11 0.20 -0.04 3.15 3.21 2gaqA6 PHE 94 HB3 -0.29 0.31 0.25 -0.04 3.06 3.29 2gaqA6 PHE 94 HD2 -0.21 0.01 -0.21 -0.04 7.28 6.82 2gaqA6 PHE 94 HE2 -0.12 -0.03 -0.06 -0.04 7.38 7.14 2gaqA6 PHE 94 HZ -0.10 -0.01 -0.03 -0.04 7.32 7.13 2gaqA6 ARG 95 H 0.05 0.24 -0.58 -0.55 8.46 7.62 2gaqA6 ARG 95 HA -0.03 0.11 0.60 -0.75 4.34 4.26 2gaqA6 ARG 95 HB2 0.06 0.11 0.07 -0.04 1.90 2.10 2gaqA6 ARG 95 HB3 -0.01 0.00 -0.02 -0.04 1.80 1.73 2gaqA6 ARG 95 HG2 0.08 -0.00 0.05 -0.04 1.67 1.76 2gaqA6 ARG 95 HG3 0.18 0.01 -0.03 -0.04 1.67 1.79 2gaqA6 ARG 95 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.18 2gaqA6 ARG 95 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.23 2gaqA6 ARG 96 H -0.18 0.20 -0.07 -0.55 8.46 7.85 2gaqA6 ARG 96 HA -0.08 0.02 0.41 -0.75 4.34 3.94 2gaqA6 ARG 96 HB2 -0.49 0.05 0.39 -0.04 1.90 1.81 2gaqA6 ARG 96 HB3 -0.49 -0.06 0.15 -0.04 1.80 1.36 2gaqA6 ARG 96 HG2 -0.85 -0.02 0.07 -0.04 1.67 0.83 2gaqA6 ARG 96 HG3 -0.14 -0.03 0.08 -0.04 1.67 1.54 2gaqA6 ARG 96 HD2 -0.22 -0.16 0.00 -0.04 3.22 2.80 2gaqA6 ARG 96 HD3 -0.51 0.14 0.10 -0.04 3.22 2.91 2gaqA6 ILE 97 H -0.13 0.59 0.14 -0.55 8.25 8.30 2gaqA6 ILE 97 HA 0.06 -0.05 0.27 -0.75 4.18 3.70 2gaqA6 ILE 97 HB -0.11 0.02 0.00 -0.04 1.89 1.76 2gaqA6 ILE 97 HG12 -0.14 -0.03 -0.19 -0.04 1.49 1.09 2gaqA6 ILE 97 HG13 -0.23 0.17 -0.21 -0.04 1.21 0.90 2gaqA6 ILE 97 HG23 0.08 -0.05 0.04 -0.04 0.93 0.97 2gaqA6 ILE 97 HD13 -0.20 -0.02 -0.16 -0.04 0.88 0.46 2gaqA6 SER 98 H -0.19 0.05 -1.11 -0.55 8.46 6.66 2gaqA6 SER 98 HA -0.77 -0.03 0.38 -0.75 4.49 3.31 2gaqA6 SER 98 HB2 -0.26 0.34 0.24 -0.04 3.95 4.22 2gaqA6 SER 98 HB3 -0.07 0.07 0.16 -0.04 3.93 4.06 2gaqA6 LYS 99 H -0.03 0.37 -0.01 -0.55 8.42 8.20 2gaqA6 LYS 99 HA 0.07 0.05 0.46 -0.75 4.32 4.14 2gaqA6 LYS 99 HB2 0.05 -0.04 0.16 -0.04 1.87 2.00 2gaqA6 LYS 99 HB3 0.09 0.15 -0.04 -0.04 1.79 1.95 2gaqA6 LYS 99 HG2 0.05 -0.01 -0.14 -0.04 1.46 1.31 2gaqA6 LYS 99 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 2gaqA6 LYS 99 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 2gaqA6 LYS 99 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 2gaqA6 LYS 99 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 2gaqA6 LYS 99 HE3 0.02 -0.00 0.09 -0.04 2.99 3.06 2gaqA6 GLN 100 H 0.03 0.55 0.15 -0.55 8.47 8.66 2gaqA6 GLN 100 HA 0.03 0.05 0.14 -0.75 4.36 3.83 2gaqA6 GLN 100 HB2 0.08 -0.04 0.19 -0.04 2.15 2.34 2gaqA6 GLN 100 HB3 0.09 -0.02 0.08 -0.04 2.02 2.13 2gaqA6 GLN 100 HG2 0.22 -0.06 0.03 -0.04 2.40 2.55 2gaqA6 GLN 100 HG3 0.08 0.01 0.05 -0.04 2.39 2.49 2gaqA6 GLN 100 HE21 0.07 -0.01 0.03 -0.04 6.97 7.01 2gaqA6 GLN 100 HE22 0.05 0.00 0.02 -0.04 7.69 7.72