============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 5 0.900 -9.293 13.834 2.279 -99.200 -91.000 HIS 18 0.900 7.426 7.673 2.884 -99.200 -91.000 TYR 21 0.840 11.378 3.143 2.210 -99.200 -91.000 TRP 23 1.040 12.981 1.515 -5.869 -99.200 -91.000 TRP6 23 1.020 14.157 -0.530 -5.910 -99.200 -91.000 PHE 25 1.000 7.645 -3.896 -0.268 -99.200 -91.000 TYR 26 0.840 4.674 1.123 -9.216 -99.200 -91.000 HIS 37 0.900 7.816 -24.401 -6.993 -99.200 -91.000 TYR 39 0.840 6.129 -14.556 -1.857 -99.200 -91.000 HIS 40 0.900 -0.182 -20.417 -5.346 -99.200 -91.000 HIS 45 0.900 -5.757 -14.702 -2.151 -99.200 -91.000 TYR 61 0.840 -8.395 -0.992 -4.096 -99.200 -91.000 PHE 67 1.000 -4.719 1.704 -0.761 -99.200 -91.000 PHE 75 1.000 2.896 -2.455 3.544 -99.200 -91.000 TYR 79 0.840 6.966 -7.144 9.816 -99.200 -91.000 TYR 81 0.840 8.752 -16.049 1.987 -99.200 -91.000 HIS 86 0.900 16.450 -11.616 4.548 -99.200 -91.000 PHE 99 1.000 -2.617 2.630 4.696 -99.200 -91.000 PHE 101 1.000 2.828 9.921 12.414 -99.200 -91.000 TYR 103 0.840 -6.924 3.587 8.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g4aA4 GLU 1 HA -0.02 -0.09 0.26 -0.75 4.29 3.68 2g4aA4 GLU 1 HB2 -0.07 0.06 0.11 -0.04 2.09 2.16 2g4aA4 GLU 1 HB3 -0.05 -0.19 -0.02 -0.04 1.99 1.69 2g4aA4 GLU 1 HG2 -0.03 -0.00 0.04 -0.04 2.34 2.30 2g4aA4 GLU 1 HG3 -0.03 0.04 0.07 -0.04 2.34 2.38 2g4aA4 GLN 2 H -0.01 0.14 0.14 -0.55 8.47 8.19 2g4aA4 GLN 2 HA 0.03 0.27 0.69 -0.75 4.36 4.60 2g4aA4 GLN 2 HB2 -0.00 -0.02 0.17 -0.04 2.15 2.25 2g4aA4 GLN 2 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.92 2g4aA4 GLN 2 HG2 0.00 0.06 0.01 -0.04 2.40 2.43 2g4aA4 GLN 2 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.36 2g4aA4 GLN 2 HE21 -0.00 -0.09 0.04 -0.04 6.97 6.88 2g4aA4 GLN 2 HE22 -0.01 0.34 0.09 -0.04 7.69 8.06 2g4aA4 LEU 3 H -0.01 0.12 0.00 -0.55 8.37 7.93 2g4aA4 LEU 3 HA -0.04 0.04 0.29 -0.75 4.35 3.89 2g4aA4 LEU 3 HB2 -0.01 0.02 0.03 -0.04 1.64 1.64 2g4aA4 LEU 3 HB3 -0.02 0.11 -0.07 -0.04 1.64 1.61 2g4aA4 LEU 3 HG -0.05 -0.02 -0.01 -0.04 1.64 1.52 2g4aA4 LEU 3 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 2g4aA4 LEU 3 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 2g4aA4 LYS 4 H -0.05 0.10 -0.49 -0.55 8.42 7.42 2g4aA4 LYS 4 HA -0.06 0.07 0.34 -0.75 4.32 3.92 2g4aA4 LYS 4 HB2 -0.09 -0.03 0.02 -0.04 1.87 1.74 2g4aA4 LYS 4 HB3 -0.19 0.14 -0.02 -0.04 1.79 1.68 2g4aA4 LYS 4 HG2 -0.08 -0.02 0.00 -0.04 1.46 1.32 2g4aA4 LYS 4 HG3 -0.06 -0.00 0.00 -0.04 1.46 1.35 2g4aA4 LYS 4 HD2 -0.18 0.06 -0.05 -0.04 1.69 1.48 2g4aA4 LYS 4 HD3 -0.09 -0.00 -0.04 -0.04 1.68 1.50 2g4aA4 LYS 4 HE2 -0.06 -0.03 -0.00 -0.04 2.99 2.86 2g4aA4 LYS 4 HE3 -0.09 0.05 0.00 -0.04 2.99 2.91 2g4aA4 HIS 5 H -0.05 0.24 -0.25 -0.55 8.41 7.82 2g4aA4 HIS 5 HA -0.06 0.06 0.40 -0.75 4.63 4.29 2g4aA4 HIS 5 HB2 -0.07 0.09 0.19 -0.04 3.26 3.44 2g4aA4 HIS 5 HB3 -0.08 0.01 -0.04 -0.04 3.20 3.05 2g4aA4 HIS 5 HD2 -0.05 0.03 0.05 -0.04 6.97 6.96 2g4aA4 HIS 5 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.66 2g4aA4 CYS 6 H -0.01 0.38 -0.24 -0.55 8.50 8.08 2g4aA4 CYS 6 HA -0.09 0.06 0.41 -0.75 4.58 4.21 2g4aA4 CYS 6 HB2 -0.07 0.02 0.09 -0.04 2.97 2.96 2g4aA4 CYS 6 HB3 -0.17 0.08 0.08 -0.04 2.97 2.91 2g4aA4 ASN 7 H -0.09 0.59 -0.14 -0.55 8.53 8.34 2g4aA4 ASN 7 HA -0.15 -0.02 0.38 -0.75 4.76 4.21 2g4aA4 ASN 7 HB2 -0.06 0.15 0.18 -0.04 2.88 3.11 2g4aA4 ASN 7 HB3 -0.05 -0.01 -0.04 -0.04 2.79 2.66 2g4aA4 ASN 7 HD21 -0.06 0.04 -0.12 -0.04 7.03 6.85 2g4aA4 ASN 7 HD22 -0.04 -0.01 -0.02 -0.04 7.74 7.62 2g4aA4 VAL 8 H -0.03 0.39 -0.41 -0.55 8.24 7.64 2g4aA4 VAL 8 HA -0.01 0.02 0.42 -0.75 4.13 3.81 2g4aA4 VAL 8 HB 0.04 0.19 0.12 -0.04 2.12 2.42 2g4aA4 VAL 8 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.91 2g4aA4 VAL 8 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 2g4aA4 ILE 9 H -0.04 0.39 -0.19 -0.55 8.25 7.86 2g4aA4 ILE 9 HA -0.01 0.04 0.41 -0.75 4.18 3.87 2g4aA4 ILE 9 HB -0.08 0.10 0.12 -0.04 1.89 1.99 2g4aA4 ILE 9 HG12 -0.08 -0.02 0.03 -0.04 1.49 1.38 2g4aA4 ILE 9 HG13 -0.07 0.27 0.16 -0.04 1.21 1.54 2g4aA4 ILE 9 HG23 -0.09 -0.02 -0.01 -0.04 0.93 0.76 2g4aA4 ILE 9 HD13 -0.20 -0.02 -0.05 -0.04 0.88 0.57 2g4aA4 LEU 10 H -0.07 0.42 -0.24 -0.55 8.37 7.93 2g4aA4 LEU 10 HA 0.05 0.01 0.39 -0.75 4.35 4.05 2g4aA4 LEU 10 HB2 -0.16 0.06 0.12 -0.04 1.64 1.62 2g4aA4 LEU 10 HB3 -0.04 0.08 0.00 -0.04 1.64 1.64 2g4aA4 LEU 10 HG 0.04 -0.03 0.02 -0.04 1.64 1.62 2g4aA4 LEU 10 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.75 2g4aA4 LEU 10 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.75 2g4aA4 LYS 11 H -0.00 0.44 -0.23 -0.55 8.42 8.08 2g4aA4 LYS 11 HA 0.04 0.00 0.37 -0.75 4.32 3.98 2g4aA4 LYS 11 HB2 0.01 0.21 0.18 -0.04 1.87 2.23 2g4aA4 LYS 11 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.73 2g4aA4 LYS 11 HG2 0.03 -0.05 0.03 -0.04 1.46 1.42 2g4aA4 LYS 11 HG3 0.00 0.11 0.04 -0.04 1.46 1.58 2g4aA4 LYS 11 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 2g4aA4 LYS 11 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2g4aA4 LYS 11 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2g4aA4 LYS 11 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.89 2g4aA4 GLU 12 H 0.04 0.37 -0.38 -0.55 8.60 8.09 2g4aA4 GLU 12 HA 0.05 -0.00 0.45 -0.75 4.29 4.04 2g4aA4 GLU 12 HB2 0.04 0.07 0.15 -0.04 2.09 2.32 2g4aA4 GLU 12 HB3 0.10 0.06 0.08 -0.04 1.99 2.18 2g4aA4 GLU 12 HG2 0.09 -0.01 -0.03 -0.04 2.34 2.35 2g4aA4 GLU 12 HG3 0.04 -0.04 0.09 -0.04 2.34 2.39 2g4aA4 LEU 13 H 0.10 0.38 -0.13 -0.55 8.37 8.17 2g4aA4 LEU 13 HA 0.20 -0.00 0.38 -0.75 4.35 4.17 2g4aA4 LEU 13 HB2 0.12 0.08 0.05 -0.04 1.64 1.84 2g4aA4 LEU 13 HB3 0.15 -0.03 -0.03 -0.04 1.64 1.69 2g4aA4 LEU 13 HG 0.13 0.10 0.05 -0.04 1.64 1.87 2g4aA4 LEU 13 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.97 2g4aA4 LEU 13 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.91 2g4aA4 LEU 14 H 0.09 0.49 -0.18 -0.55 8.37 8.22 2g4aA4 LEU 14 HA 0.17 0.02 0.44 -0.75 4.35 4.23 2g4aA4 LEU 14 HB2 0.09 0.04 0.06 -0.04 1.64 1.79 2g4aA4 LEU 14 HB3 0.15 -0.04 -0.03 -0.04 1.64 1.68 2g4aA4 LEU 14 HG 0.07 0.04 -0.03 -0.04 1.64 1.67 2g4aA4 LEU 14 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.82 2g4aA4 LEU 14 HD23 0.15 -0.02 -0.05 -0.04 0.89 0.92 2g4aA4 SER 15 H 0.08 0.47 -0.25 -0.55 8.46 8.20 2g4aA4 SER 15 HA 0.06 0.03 0.55 -0.75 4.49 4.37 2g4aA4 SER 15 HB2 0.04 -0.04 0.12 -0.04 3.95 4.03 2g4aA4 SER 15 HB3 0.04 0.07 0.28 -0.04 3.93 4.28 2g4aA4 LYS 16 H 0.03 0.42 0.19 -0.55 8.42 8.51 2g4aA4 LYS 16 HA 0.02 0.05 0.56 -0.75 4.32 4.19 2g4aA4 LYS 16 HB2 -0.02 -0.14 0.17 -0.04 1.87 1.85 2g4aA4 LYS 16 HB3 0.01 0.15 -0.12 -0.04 1.79 1.79 2g4aA4 LYS 16 HG2 0.00 -0.00 -0.10 -0.04 1.46 1.32 2g4aA4 LYS 16 HG3 -0.02 0.04 -0.18 -0.04 1.46 1.26 2g4aA4 LYS 16 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.59 2g4aA4 LYS 16 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2g4aA4 LYS 16 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2g4aA4 LYS 16 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2g4aA4 LYS 17 H -0.06 0.16 0.13 -0.55 8.42 8.09 2g4aA4 LYS 17 HA -0.17 0.03 0.42 -0.75 4.32 3.84 2g4aA4 LYS 17 HB2 -0.35 0.21 0.33 -0.04 1.87 2.02 2g4aA4 LYS 17 HB3 -0.35 -0.02 0.11 -0.04 1.79 1.49 2g4aA4 LYS 17 HG2 -0.08 -0.17 -0.39 -0.04 1.46 0.79 2g4aA4 LYS 17 HG3 -0.07 0.15 -0.20 -0.04 1.46 1.31 2g4aA4 LYS 17 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.59 2g4aA4 LYS 17 HD3 -0.10 0.01 -0.00 -0.04 1.68 1.55 2g4aA4 LYS 17 HE2 -0.07 -0.02 0.03 -0.04 2.99 2.89 2g4aA4 LYS 17 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.86 2g4aA4 HIS 18 H -0.05 0.38 -0.86 -0.55 8.41 7.33 2g4aA4 HIS 18 HA -0.19 0.14 0.74 -0.75 4.63 4.57 2g4aA4 HIS 18 HB2 0.06 0.10 0.01 -0.04 3.26 3.40 2g4aA4 HIS 18 HB3 0.14 -0.05 0.12 -0.04 3.20 3.37 2g4aA4 HIS 18 HD2 0.06 0.03 -0.14 -0.04 6.97 6.87 2g4aA4 HIS 18 HE1 0.08 -0.01 -0.02 -0.04 7.75 7.76 2g4aA4 ALA 19 H -0.00 0.01 -0.13 -0.55 8.40 7.73 2g4aA4 ALA 19 HA 0.14 0.30 0.45 -0.75 4.34 4.48 2g4aA4 ALA 19 HB3 0.12 0.06 -0.02 -0.04 1.41 1.53 2g4aA4 ALA 20 H -0.10 0.08 -0.25 -0.55 8.40 7.57 2g4aA4 ALA 20 HA 0.47 0.09 0.36 -0.75 4.34 4.52 2g4aA4 ALA 20 HB3 -0.15 0.02 0.01 -0.04 1.41 1.25 2g4aA4 TYR 21 H -0.38 0.19 -0.46 -0.55 8.29 7.09 2g4aA4 TYR 21 HA -0.18 0.14 0.73 -0.75 4.56 4.49 2g4aA4 TYR 21 HB2 -0.05 0.09 -0.03 -0.04 3.06 3.04 2g4aA4 TYR 21 HB3 -0.07 -0.02 0.09 -0.04 2.98 2.94 2g4aA4 TYR 21 HD2 0.01 0.06 -0.12 -0.04 7.15 7.05 2g4aA4 TYR 21 HE2 0.13 0.04 -0.03 -0.04 6.85 6.94 2g4aA4 ALA 22 H 0.03 0.17 -0.41 -0.55 8.40 7.64 2g4aA4 ALA 22 HA 0.12 0.06 0.56 -0.75 4.34 4.33 2g4aA4 ALA 22 HB3 0.19 0.06 0.06 -0.04 1.41 1.68 2g4aA4 TRP 23 H 0.20 0.50 0.07 -0.55 7.97 8.18 2g4aA4 TRP 23 HA 0.25 0.03 0.42 -0.75 4.62 4.57 2g4aA4 TRP 23 HB2 0.05 -0.04 0.06 -0.04 3.23 3.26 2g4aA4 TRP 23 HB3 0.08 0.02 0.11 -0.04 3.23 3.40 2g4aA4 TRP 23 HD1 0.05 0.11 0.00 -0.04 7.22 7.34 2g4aA4 TRP 23 HE1 0.03 -0.13 0.13 -0.04 10.20 10.19 2g4aA4 TRP 23 HE3 0.04 -0.04 -0.40 -0.04 7.59 7.15 2g4aA4 TRP 23 HZ2 0.05 -0.04 0.03 -0.04 7.44 7.44 2g4aA4 TRP 23 HZ3 0.01 -0.02 -0.04 -0.04 7.13 7.04 2g4aA4 TRP 23 HH2 0.02 -0.04 -0.00 -0.04 7.19 7.13 2g4aA4 PRO 24 HA -0.27 0.07 0.44 -0.51 4.44 4.17 2g4aA4 PRO 24 HB2 -0.48 0.05 -0.03 -0.04 2.28 1.78 2g4aA4 PRO 24 HB3 -0.80 -0.02 0.06 -0.04 2.02 1.23 2g4aA4 PRO 24 HG2 -0.66 0.03 0.14 -0.04 2.03 1.50 2g4aA4 PRO 24 HG3 -2.91 0.03 0.08 -0.04 2.03 -0.81 2g4aA4 PRO 24 HD2 -0.38 0.08 -1.03 -0.04 3.68 2.32 2g4aA4 PRO 24 HD3 -2.03 0.12 -0.10 -0.04 3.65 1.59 2g4aA4 PHE 25 H 0.11 0.32 -0.25 -0.55 8.34 7.97 2g4aA4 PHE 25 HA -0.05 0.12 0.52 -0.75 4.62 4.46 2g4aA4 PHE 25 HB2 -0.07 0.20 0.13 -0.04 3.15 3.37 2g4aA4 PHE 25 HB3 -0.05 -0.11 0.12 -0.04 3.06 2.98 2g4aA4 PHE 25 HD2 -0.16 0.10 0.05 -0.04 7.28 7.23 2g4aA4 PHE 25 HE2 -0.21 -0.03 -0.01 -0.04 7.38 7.08 2g4aA4 PHE 25 HZ -0.21 0.12 0.01 -0.04 7.32 7.20 2g4aA4 TYR 26 H 0.24 0.14 -0.75 -0.55 8.29 7.36 2g4aA4 TYR 26 HA 0.13 -0.13 0.46 -0.75 4.56 4.27 2g4aA4 TYR 26 HB2 0.16 0.21 0.22 -0.04 3.06 3.62 2g4aA4 TYR 26 HB3 0.14 -0.02 0.05 -0.04 2.98 3.11 2g4aA4 TYR 26 HD2 0.13 -0.02 -0.20 -0.04 7.15 7.02 2g4aA4 TYR 26 HE2 0.10 -0.00 -0.07 -0.04 6.85 6.84 2g4aA4 LYS 27 H 0.22 0.25 -0.06 -0.55 8.42 8.28 2g4aA4 LYS 27 HA 0.14 -0.01 0.40 -0.75 4.32 4.10 2g4aA4 LYS 27 HB2 0.06 -0.01 0.08 -0.04 1.87 1.96 2g4aA4 LYS 27 HB3 0.11 -0.03 0.13 -0.04 1.79 1.96 2g4aA4 LYS 27 HG2 0.09 0.06 0.13 -0.04 1.46 1.70 2g4aA4 LYS 27 HG3 0.02 0.04 0.02 -0.04 1.46 1.49 2g4aA4 LYS 27 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 2g4aA4 LYS 27 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2g4aA4 LYS 27 HE2 0.06 -0.04 0.02 -0.04 2.99 3.00 2g4aA4 LYS 27 HE3 0.09 0.02 0.05 -0.04 2.99 3.11 2g4aA4 PRO 28 HA 0.06 0.07 0.35 -0.51 4.44 4.41 2g4aA4 PRO 28 HB2 0.03 -0.03 -0.04 -0.04 2.28 2.20 2g4aA4 PRO 28 HB3 0.06 0.00 0.05 -0.04 2.02 2.09 2g4aA4 PRO 28 HG2 0.03 -0.01 -0.06 -0.04 2.03 1.95 2g4aA4 PRO 28 HG3 0.05 0.05 0.02 -0.04 2.03 2.10 2g4aA4 PRO 28 HD2 0.06 0.10 0.18 -0.04 3.68 3.97 2g4aA4 PRO 28 HD3 0.09 0.13 0.18 -0.04 3.65 4.02 2g4aA4 VAL 29 H 0.02 0.15 -0.03 -0.55 8.24 7.83 2g4aA4 VAL 29 HA -0.10 0.23 0.88 -0.75 4.13 4.39 2g4aA4 VAL 29 HB 0.03 -0.05 0.14 -0.04 2.12 2.20 2g4aA4 VAL 29 HG13 -0.41 -0.01 -0.12 -0.04 0.97 0.39 2g4aA4 VAL 29 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.73 2g4aA4 ASP 30 H -0.06 0.32 -0.08 -0.55 8.40 8.03 2g4aA4 ASP 30 HA 0.00 0.19 0.81 -0.75 4.63 4.88 2g4aA4 ASP 30 HB2 -0.02 0.09 0.16 -0.04 2.71 2.90 2g4aA4 ASP 30 HB3 -0.01 -0.17 0.13 -0.04 2.70 2.61 2g4aA4 ALA 31 H 0.01 0.42 0.07 -0.55 8.40 8.35 2g4aA4 ALA 31 HA -0.08 0.08 0.35 -0.75 4.34 3.94 2g4aA4 ALA 31 HB3 0.09 0.05 0.09 -0.04 1.41 1.60 2g4aA4 SER 32 H 0.01 0.07 -0.28 -0.55 8.46 7.71 2g4aA4 SER 32 HA 0.04 0.15 0.58 -0.75 4.49 4.50 2g4aA4 SER 32 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 2g4aA4 SER 32 HB3 0.01 0.06 -0.06 -0.04 3.93 3.89 2g4aA4 ALA 33 H -0.01 -0.06 -0.19 -0.55 8.40 7.60 2g4aA4 ALA 33 HA -0.01 0.15 0.51 -0.75 4.34 4.24 2g4aA4 ALA 33 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 2g4aA4 LEU 34 H -0.04 0.55 -0.02 -0.55 8.37 8.31 2g4aA4 LEU 34 HA -0.04 0.16 0.67 -0.75 4.35 4.38 2g4aA4 LEU 34 HB2 -0.09 0.06 0.00 -0.04 1.64 1.57 2g4aA4 LEU 34 HB3 -0.09 0.02 -0.13 -0.04 1.64 1.40 2g4aA4 LEU 34 HG -0.05 -0.05 -0.07 -0.04 1.64 1.43 2g4aA4 LEU 34 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.71 2g4aA4 LEU 34 HD23 -0.04 0.02 0.01 -0.04 0.89 0.83 2g4aA4 GLY 35 H -0.06 0.06 -0.31 -0.55 8.43 7.57 2g4aA4 GLY 35 HA2 -0.14 0.04 0.33 -0.51 4.01 3.73 2g4aA4 GLY 35 HA3 -0.10 0.18 0.76 -0.51 4.01 4.34 2g4aA4 LEU 36 H -0.12 0.63 0.19 -0.55 8.37 8.52 2g4aA4 LEU 36 HA -0.08 0.16 0.74 -0.75 4.35 4.41 2g4aA4 LEU 36 HB2 -0.14 0.02 -0.20 -0.04 1.64 1.28 2g4aA4 LEU 36 HB3 -0.04 -0.13 0.18 -0.04 1.64 1.60 2g4aA4 LEU 36 HG -0.01 0.20 0.09 -0.04 1.64 1.88 2g4aA4 LEU 36 HD13 -0.24 0.02 -0.08 -0.04 0.93 0.59 2g4aA4 LEU 36 HD23 0.23 -0.06 -0.02 -0.04 0.89 1.00 2g4aA4 HIS 37 H -0.24 0.27 0.08 -0.55 8.41 7.98 2g4aA4 HIS 37 HA 0.08 0.11 0.51 -0.75 4.63 4.58 2g4aA4 HIS 37 HB2 0.06 0.02 0.09 -0.04 3.26 3.39 2g4aA4 HIS 37 HB3 0.05 0.07 0.05 -0.04 3.20 3.32 2g4aA4 HIS 37 HD2 0.02 0.04 0.01 -0.04 6.97 7.00 2g4aA4 HIS 37 HE1 -0.00 0.04 -0.02 -0.04 7.75 7.73 2g4aA4 ASP 38 H 0.17 0.12 -0.05 -0.55 8.40 8.10 2g4aA4 ASP 38 HA 0.16 0.12 0.37 -0.75 4.63 4.52 2g4aA4 ASP 38 HB2 0.22 -0.03 0.09 -0.04 2.71 2.95 2g4aA4 ASP 38 HB3 0.32 0.10 -0.06 -0.04 2.70 3.01 2g4aA4 TYR 39 H 0.28 0.10 -0.55 -0.55 8.29 7.57 2g4aA4 TYR 39 HA -0.02 0.10 0.40 -0.75 4.56 4.28 2g4aA4 TYR 39 HB2 -0.04 0.02 0.08 -0.04 3.06 3.08 2g4aA4 TYR 39 HB3 -0.00 0.02 -0.02 -0.04 2.98 2.94 2g4aA4 TYR 39 HD2 -0.39 -0.02 -0.06 -0.04 7.15 6.64 2g4aA4 TYR 39 HE2 -0.55 0.02 -0.03 -0.04 6.85 6.25 2g4aA4 HIS 40 H 0.29 0.26 -0.12 -0.55 8.41 8.30 2g4aA4 HIS 40 HA 0.07 -0.03 0.48 -0.75 4.63 4.41 2g4aA4 HIS 40 HB2 0.11 -0.06 0.15 -0.04 3.26 3.42 2g4aA4 HIS 40 HB3 0.08 0.08 0.01 -0.04 3.20 3.33 2g4aA4 HIS 40 HD2 0.05 -0.09 0.04 -0.04 6.97 6.92 2g4aA4 HIS 40 HE1 0.02 0.01 0.05 -0.04 7.75 7.78 2g4aA4 ASP 41 H 0.17 0.23 -0.33 -0.55 8.40 7.93 2g4aA4 ASP 41 HA 0.10 0.09 0.47 -0.75 4.63 4.53 2g4aA4 ASP 41 HB2 0.12 -0.05 0.14 -0.04 2.71 2.87 2g4aA4 ASP 41 HB3 0.07 0.02 -0.04 -0.04 2.70 2.71 2g4aA4 ILE 42 H 0.08 0.66 0.04 -0.55 8.25 8.48 2g4aA4 ILE 42 HA 0.02 0.09 0.54 -0.75 4.18 4.08 2g4aA4 ILE 42 HB 0.10 -0.08 0.13 -0.04 1.89 2.00 2g4aA4 ILE 42 HG12 0.04 -0.01 0.01 -0.04 1.49 1.48 2g4aA4 ILE 42 HG13 0.10 -0.01 0.11 -0.04 1.21 1.36 2g4aA4 ILE 42 HG23 0.03 0.01 -0.11 -0.04 0.93 0.81 2g4aA4 ILE 42 HD13 0.11 -0.04 -0.02 -0.04 0.88 0.89 2g4aA4 ILE 43 H -0.09 0.26 0.10 -0.55 8.25 7.96 2g4aA4 ILE 43 HA -0.09 0.11 0.56 -0.75 4.18 4.00 2g4aA4 ILE 43 HB -0.26 0.02 0.12 -0.04 1.89 1.72 2g4aA4 ILE 43 HG12 -0.57 -0.03 0.13 -0.04 1.49 0.98 2g4aA4 ILE 43 HG13 -1.12 -0.08 -0.01 -0.04 1.21 -0.03 2g4aA4 ILE 43 HG23 -0.12 -0.04 -0.21 -0.04 0.93 0.52 2g4aA4 ILE 43 HD13 -0.16 0.06 -0.03 -0.04 0.88 0.70 2g4aA4 LYS 44 H -0.12 0.37 0.14 -0.55 8.42 8.25 2g4aA4 LYS 44 HA -0.51 -0.02 0.46 -0.75 4.32 3.49 2g4aA4 LYS 44 HB2 -0.05 0.11 -0.45 -0.04 1.87 1.44 2g4aA4 LYS 44 HB3 0.01 0.08 0.19 -0.04 1.79 2.03 2g4aA4 LYS 44 HG2 -0.15 -0.12 0.13 -0.04 1.46 1.28 2g4aA4 LYS 44 HG3 -0.05 0.09 0.10 -0.04 1.46 1.56 2g4aA4 LYS 44 HD2 0.05 -0.08 0.01 -0.04 1.69 1.63 2g4aA4 LYS 44 HD3 0.02 0.07 -0.02 -0.04 1.68 1.71 2g4aA4 LYS 44 HE2 0.19 -0.02 -0.05 -0.04 2.99 3.07 2g4aA4 LYS 44 HE3 0.09 -0.07 -0.01 -0.04 2.99 2.97 2g4aA4 HIS 45 H 0.01 0.18 -1.04 -0.55 8.41 7.01 2g4aA4 HIS 45 HA -0.07 0.19 0.87 -0.75 4.63 4.88 2g4aA4 HIS 45 HB2 -0.05 0.09 0.02 -0.04 3.26 3.28 2g4aA4 HIS 45 HB3 -0.03 -0.05 0.09 -0.04 3.20 3.17 2g4aA4 HIS 45 HD2 -0.06 0.04 -0.23 -0.04 6.97 6.68 2g4aA4 HIS 45 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.65 2g4aA4 PRO 46 HA 0.11 0.00 0.37 -0.51 4.44 4.41 2g4aA4 PRO 46 HB2 0.06 -0.02 0.05 -0.04 2.28 2.33 2g4aA4 PRO 46 HB3 0.13 0.01 0.10 -0.04 2.02 2.22 2g4aA4 PRO 46 HG2 0.09 0.02 0.05 -0.04 2.03 2.15 2g4aA4 PRO 46 HG3 0.15 -0.04 -0.04 -0.04 2.03 2.06 2g4aA4 PRO 46 HD2 -0.08 0.13 0.07 -0.04 3.68 3.77 2g4aA4 PRO 46 HD3 -0.11 0.12 -0.60 -0.04 3.65 3.02 2g4aA4 MET 47 H 0.10 0.17 0.23 -0.55 8.47 8.43 2g4aA4 MET 47 HA 0.08 0.14 0.94 -0.75 4.52 4.93 2g4aA4 MET 47 HB2 0.09 -0.02 0.13 -0.04 2.15 2.31 2g4aA4 MET 47 HB3 0.09 -0.02 0.01 -0.04 2.03 2.07 2g4aA4 MET 47 HG2 0.09 0.10 -0.17 -0.04 2.63 2.61 2g4aA4 MET 47 HG3 0.08 0.12 -0.12 -0.04 2.56 2.59 2g4aA4 MET 47 HE3 0.10 -0.04 0.01 -0.04 2.10 2.13 2g4aA4 ASP 48 H 0.09 0.20 0.20 -0.55 8.40 8.34 2g4aA4 ASP 48 HA 0.12 0.30 0.70 -0.75 4.63 5.00 2g4aA4 ASP 48 HB2 0.10 0.22 -0.10 -0.04 2.71 2.88 2g4aA4 ASP 48 HB3 0.07 0.11 -0.12 -0.04 2.70 2.72 2g4aA4 LEU 49 H 0.09 0.69 0.24 -0.55 8.37 8.84 2g4aA4 LEU 49 HA 0.06 0.01 0.45 -0.75 4.35 4.12 2g4aA4 LEU 49 HB2 -0.33 0.08 0.09 -0.04 1.64 1.44 2g4aA4 LEU 49 HB3 -0.24 -0.05 0.05 -0.04 1.64 1.36 2g4aA4 LEU 49 HG 0.08 0.27 -0.02 -0.04 1.64 1.93 2g4aA4 LEU 49 HD13 -0.06 0.01 -0.12 -0.04 0.93 0.72 2g4aA4 LEU 49 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.87 2g4aA4 SER 50 H 0.10 0.39 -0.11 -0.55 8.46 8.29 2g4aA4 SER 50 HA 0.19 0.07 0.40 -0.75 4.49 4.39 2g4aA4 SER 50 HB2 0.14 0.04 0.08 -0.04 3.95 4.17 2g4aA4 SER 50 HB3 0.13 -0.03 -0.05 -0.04 3.93 3.93 2g4aA4 THR 51 H 0.09 0.19 -0.31 -0.55 8.28 7.71 2g4aA4 THR 51 HA 0.07 0.08 0.44 -0.75 4.39 4.22 2g4aA4 THR 51 HB 0.08 0.11 0.11 -0.04 4.32 4.58 2g4aA4 THR 51 HG23 0.04 0.01 0.00 -0.04 1.22 1.23 2g4aA4 VAL 52 H 0.13 0.29 -0.26 -0.55 8.24 7.84 2g4aA4 VAL 52 HA 0.29 0.01 0.41 -0.75 4.13 4.08 2g4aA4 VAL 52 HB 0.18 0.19 0.13 -0.04 2.12 2.58 2g4aA4 VAL 52 HG13 0.44 -0.03 -0.01 -0.04 0.97 1.33 2g4aA4 VAL 52 HG23 0.23 0.03 0.04 -0.04 0.95 1.20 2g4aA4 LYS 53 H 0.11 0.49 -0.21 -0.55 8.42 8.26 2g4aA4 LYS 53 HA 0.09 0.02 0.38 -0.75 4.32 4.06 2g4aA4 LYS 53 HB2 0.11 0.06 0.11 -0.04 1.87 2.10 2g4aA4 LYS 53 HB3 0.12 0.14 0.14 -0.04 1.79 2.15 2g4aA4 LYS 53 HG2 0.12 0.02 -0.06 -0.04 1.46 1.49 2g4aA4 LYS 53 HG3 0.09 -0.06 -0.04 -0.04 1.46 1.40 2g4aA4 LYS 53 HD2 0.10 -0.03 -0.01 -0.04 1.69 1.72 2g4aA4 LYS 53 HD3 0.21 0.02 -0.02 -0.04 1.68 1.85 2g4aA4 LYS 53 HE2 0.08 -0.02 -0.03 -0.04 2.99 2.98 2g4aA4 LYS 53 HE3 0.12 0.02 -0.03 -0.04 2.99 3.06 2g4aA4 ARG 54 H 0.08 0.38 -0.18 -0.55 8.46 8.19 2g4aA4 ARG 54 HA 0.05 0.05 0.38 -0.75 4.34 4.07 2g4aA4 ARG 54 HB2 0.05 0.05 0.13 -0.04 1.90 2.10 2g4aA4 ARG 54 HB3 0.03 0.09 0.08 -0.04 1.80 1.97 2g4aA4 ARG 54 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 2g4aA4 ARG 54 HG3 0.03 -0.00 0.04 -0.04 1.67 1.70 2g4aA4 ARG 54 HD2 0.03 0.00 0.00 -0.04 3.22 3.21 2g4aA4 ARG 54 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 2g4aA4 LYS 55 H 0.05 0.41 -0.28 -0.55 8.42 8.06 2g4aA4 LYS 55 HA -0.05 0.07 0.45 -0.75 4.32 4.04 2g4aA4 LYS 55 HB2 -0.04 0.15 0.18 -0.04 1.87 2.12 2g4aA4 LYS 55 HB3 -0.51 -0.16 0.01 -0.04 1.79 1.09 2g4aA4 LYS 55 HG2 -0.21 -0.01 -0.01 -0.04 1.46 1.19 2g4aA4 LYS 55 HG3 -0.06 0.10 0.06 -0.04 1.46 1.52 2g4aA4 LYS 55 HD2 0.00 0.04 -0.22 -0.04 1.69 1.47 2g4aA4 LYS 55 HD3 -0.51 -0.06 -0.04 -0.04 1.68 1.03 2g4aA4 LYS 55 HE2 -0.13 0.00 -0.05 -0.04 2.99 2.77 2g4aA4 LYS 55 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.86 2g4aA4 MET 56 H 0.16 0.73 -0.01 -0.55 8.47 8.81 2g4aA4 MET 56 HA 0.17 -0.10 0.48 -0.75 4.52 4.31 2g4aA4 MET 56 HB2 0.08 0.14 0.14 -0.04 2.15 2.47 2g4aA4 MET 56 HB3 0.03 -0.02 0.05 -0.04 2.03 2.05 2g4aA4 MET 56 HG2 0.17 -0.15 0.03 -0.04 2.63 2.65 2g4aA4 MET 56 HG3 0.17 0.20 0.02 -0.04 2.56 2.90 2g4aA4 MET 56 HE3 -0.29 -0.02 -0.05 -0.04 2.10 1.70 2g4aA4 GLU 57 H 0.06 0.50 -0.28 -0.55 8.60 8.33 2g4aA4 GLU 57 HA 0.03 0.05 0.48 -0.75 4.29 4.10 2g4aA4 GLU 57 HB2 0.04 0.08 0.17 -0.04 2.09 2.35 2g4aA4 GLU 57 HB3 0.03 -0.03 -0.00 -0.04 1.99 1.95 2g4aA4 GLU 57 HG2 0.05 -0.01 0.01 -0.04 2.34 2.35 2g4aA4 GLU 57 HG3 0.05 -0.06 -0.06 -0.04 2.34 2.24 2g4aA4 ASN 58 H 0.03 0.30 -0.25 -0.55 8.53 8.07 2g4aA4 ASN 58 HA 0.02 0.15 0.73 -0.75 4.76 4.90 2g4aA4 ASN 58 HB2 0.01 0.20 0.14 -0.04 2.88 3.19 2g4aA4 ASN 58 HB3 0.00 -0.05 0.00 -0.04 2.79 2.70 2g4aA4 ASN 58 HD21 0.02 0.00 -0.11 -0.04 7.03 6.90 2g4aA4 ASN 58 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.65 2g4aA4 ARG 59 H 0.04 0.14 -0.43 -0.55 8.46 7.66 2g4aA4 ARG 59 HA 0.06 -0.10 0.33 -0.75 4.34 3.88 2g4aA4 ARG 59 HB2 0.02 0.04 -0.22 -0.04 1.90 1.70 2g4aA4 ARG 59 HB3 0.02 0.20 0.17 -0.04 1.80 2.14 2g4aA4 ARG 59 HG2 0.03 -0.01 0.11 -0.04 1.67 1.75 2g4aA4 ARG 59 HG3 0.04 -0.12 0.06 -0.04 1.67 1.62 2g4aA4 ARG 59 HD2 0.01 -0.06 0.01 -0.04 3.22 3.14 2g4aA4 ARG 59 HD3 0.01 0.07 -0.02 -0.04 3.22 3.24 2g4aA4 ASP 60 H 0.00 0.73 0.06 -0.55 8.40 8.65 2g4aA4 ASP 60 HA -0.02 0.17 0.42 -0.75 4.63 4.44 2g4aA4 ASP 60 HB2 -0.07 0.05 0.05 -0.04 2.71 2.69 2g4aA4 ASP 60 HB3 -0.22 -0.14 0.07 -0.04 2.70 2.38 2g4aA4 TYR 61 H 0.06 0.04 -0.20 -0.55 8.29 7.65 2g4aA4 TYR 61 HA 0.05 0.12 0.39 -0.75 4.56 4.37 2g4aA4 TYR 61 HB2 0.03 -0.05 0.09 -0.04 3.06 3.09 2g4aA4 TYR 61 HB3 0.07 -0.00 0.03 -0.04 2.98 3.03 2g4aA4 TYR 61 HD2 0.08 -0.03 -0.17 -0.04 7.15 6.98 2g4aA4 TYR 61 HE2 0.13 0.12 -0.04 -0.04 6.85 7.02 2g4aA4 ARG 62 H 0.17 0.06 -0.08 -0.55 8.46 8.06 2g4aA4 ARG 62 HA 0.06 -0.01 0.27 -0.75 4.34 3.90 2g4aA4 ARG 62 HB2 0.06 0.18 0.07 -0.04 1.90 2.16 2g4aA4 ARG 62 HB3 0.04 -0.06 0.14 -0.04 1.80 1.88 2g4aA4 ARG 62 HG2 0.04 0.01 -0.12 -0.04 1.67 1.56 2g4aA4 ARG 62 HG3 0.05 0.07 -0.85 -0.04 1.67 0.91 2g4aA4 ARG 62 HD2 0.03 -0.07 -0.03 -0.04 3.22 3.10 2g4aA4 ARG 62 HD3 0.02 -0.08 0.01 -0.04 3.22 3.13 2g4aA4 ASP 63 H 0.15 0.07 -0.64 -0.55 8.40 7.44 2g4aA4 ASP 63 HA 0.05 0.13 0.68 -0.75 4.63 4.73 2g4aA4 ASP 63 HB2 0.11 0.02 -0.04 -0.04 2.71 2.76 2g4aA4 ASP 63 HB3 0.07 -0.16 0.06 -0.04 2.70 2.62 2g4aA4 ALA 64 H 0.04 0.23 0.12 -0.55 8.40 8.25 2g4aA4 ALA 64 HA 0.05 0.12 0.47 -0.75 4.34 4.23 2g4aA4 ALA 64 HB3 0.00 0.05 0.03 -0.04 1.41 1.46 2g4aA4 GLN 65 H 0.07 0.09 -0.04 -0.55 8.47 8.04 2g4aA4 GLN 65 HA 0.13 0.13 0.40 -0.75 4.36 4.27 2g4aA4 GLN 65 HB2 0.06 -0.01 0.10 -0.04 2.15 2.27 2g4aA4 GLN 65 HB3 0.07 0.06 -0.06 -0.04 2.02 2.05 2g4aA4 GLN 65 HG2 0.05 0.05 -0.04 -0.04 2.40 2.42 2g4aA4 GLN 65 HG3 0.10 0.00 0.04 -0.04 2.39 2.49 2g4aA4 GLN 65 HE21 0.08 -0.05 -0.01 -0.04 6.97 6.95 2g4aA4 GLN 65 HE22 0.05 0.05 -0.00 -0.04 7.69 7.75 2g4aA4 GLU 66 H 0.12 0.03 -0.39 -0.55 8.60 7.82 2g4aA4 GLU 66 HA 0.13 0.11 0.33 -0.75 4.29 4.10 2g4aA4 GLU 66 HB2 0.28 0.04 0.03 -0.04 2.09 2.40 2g4aA4 GLU 66 HB3 0.38 0.04 -0.02 -0.04 1.99 2.35 2g4aA4 GLU 66 HG2 0.11 -0.13 -0.01 -0.04 2.34 2.27 2g4aA4 GLU 66 HG3 0.14 0.25 0.04 -0.04 2.34 2.72 2g4aA4 PHE 67 H 0.16 0.24 -0.36 -0.55 8.34 7.83 2g4aA4 PHE 67 HA -0.30 0.06 0.44 -0.75 4.62 4.07 2g4aA4 PHE 67 HB2 -0.61 -0.02 0.09 -0.04 3.15 2.57 2g4aA4 PHE 67 HB3 -0.12 0.12 0.16 -0.04 3.06 3.18 2g4aA4 PHE 67 HD2 -0.27 0.01 -0.01 -0.04 7.28 6.96 2g4aA4 PHE 67 HE2 0.09 0.02 -0.05 -0.04 7.38 7.39 2g4aA4 PHE 67 HZ 0.07 0.03 -0.06 -0.04 7.32 7.32 2g4aA4 ALA 68 H 0.15 0.46 -0.04 -0.55 8.40 8.42 2g4aA4 ALA 68 HA -0.33 0.01 0.37 -0.75 4.34 3.64 2g4aA4 ALA 68 HB3 0.23 0.03 0.07 -0.04 1.41 1.70 2g4aA4 ALA 69 H -0.01 0.48 -0.41 -0.55 8.40 7.90 2g4aA4 ALA 69 HA -0.10 0.03 0.39 -0.75 4.34 3.91 2g4aA4 ALA 69 HB3 0.01 0.07 0.05 -0.04 1.41 1.49 2g4aA4 ASP 70 H -0.04 0.41 -0.17 -0.55 8.40 8.05 2g4aA4 ASP 70 HA -0.01 0.07 0.49 -0.75 4.63 4.43 2g4aA4 ASP 70 HB2 0.12 0.13 0.23 -0.04 2.71 3.15 2g4aA4 ASP 70 HB3 0.08 -0.06 -0.02 -0.04 2.70 2.65 2g4aA4 VAL 71 H -0.42 0.58 -0.07 -0.55 8.24 7.79 2g4aA4 VAL 71 HA -0.27 0.02 0.40 -0.75 4.13 3.53 2g4aA4 VAL 71 HB -0.98 0.07 0.09 -0.04 2.12 1.26 2g4aA4 VAL 71 HG13 -1.00 -0.01 -0.07 -0.04 0.97 -0.16 2g4aA4 VAL 71 HG23 -1.09 -0.01 -0.07 -0.04 0.95 -0.26 2g4aA4 ARG 72 H -0.42 0.60 -0.14 -0.55 8.46 7.95 2g4aA4 ARG 72 HA -0.41 0.01 0.40 -0.75 4.34 3.59 2g4aA4 ARG 72 HB2 -0.23 -0.04 0.05 -0.04 1.90 1.63 2g4aA4 ARG 72 HB3 -0.37 0.03 0.11 -0.04 1.80 1.53 2g4aA4 ARG 72 HG2 -0.20 0.12 0.26 -0.04 1.67 1.81 2g4aA4 ARG 72 HG3 -0.14 0.06 -0.07 -0.04 1.67 1.48 2g4aA4 ARG 72 HD2 -0.16 -0.04 -0.03 -0.04 3.22 2.95 2g4aA4 ARG 72 HD3 -0.13 -0.06 -0.04 -0.04 3.22 2.95 2g4aA4 LEU 73 H -0.13 0.33 -0.41 -0.55 8.37 7.62 2g4aA4 LEU 73 HA -0.05 0.04 0.46 -0.75 4.35 4.05 2g4aA4 LEU 73 HB2 -0.05 0.14 0.16 -0.04 1.64 1.85 2g4aA4 LEU 73 HB3 -0.01 0.07 0.16 -0.04 1.64 1.82 2g4aA4 LEU 73 HG -0.02 -0.04 -0.00 -0.04 1.64 1.54 2g4aA4 LEU 73 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.83 2g4aA4 LEU 73 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2g4aA4 MET 74 H 0.01 0.54 -0.08 -0.55 8.47 8.40 2g4aA4 MET 74 HA 0.08 0.04 0.46 -0.75 4.52 4.34 2g4aA4 MET 74 HB2 0.10 0.01 0.08 -0.04 2.15 2.30 2g4aA4 MET 74 HB3 0.23 0.08 0.11 -0.04 2.03 2.40 2g4aA4 MET 74 HG2 0.15 -0.06 -0.04 -0.04 2.63 2.64 2g4aA4 MET 74 HG3 0.13 0.02 -0.14 -0.04 2.56 2.53 2g4aA4 MET 74 HE3 0.13 -0.04 -0.31 -0.04 2.10 1.84 2g4aA4 PHE 75 H 0.30 0.55 -0.15 -0.55 8.34 8.49 2g4aA4 PHE 75 HA -0.04 0.01 0.42 -0.75 4.62 4.25 2g4aA4 PHE 75 HB2 -0.22 0.11 0.13 -0.04 3.15 3.13 2g4aA4 PHE 75 HB3 -0.23 -0.04 -0.01 -0.04 3.06 2.74 2g4aA4 PHE 75 HD2 -0.23 -0.01 0.04 -0.04 7.28 7.04 2g4aA4 PHE 75 HE2 -0.25 -0.05 0.01 -0.04 7.38 7.04 2g4aA4 PHE 75 HZ -0.27 -0.02 -0.05 -0.04 7.32 6.93 2g4aA4 SER 76 H 0.05 0.42 -0.35 -0.55 8.46 8.04 2g4aA4 SER 76 HA 0.04 -0.00 0.45 -0.75 4.49 4.23 2g4aA4 SER 76 HB2 -0.03 0.28 0.21 -0.04 3.95 4.37 2g4aA4 SER 76 HB3 -0.00 0.07 0.04 -0.04 3.93 3.99 2g4aA4 ASN 77 H 0.04 0.47 -0.23 -0.55 8.53 8.26 2g4aA4 ASN 77 HA -0.02 0.05 0.38 -0.75 4.76 4.43 2g4aA4 ASN 77 HB2 0.01 0.15 0.21 -0.04 2.88 3.21 2g4aA4 ASN 77 HB3 -0.14 -0.11 0.02 -0.04 2.79 2.52 2g4aA4 ASN 77 HD21 0.03 -0.16 0.07 -0.04 7.03 6.93 2g4aA4 ASN 77 HD22 0.03 0.08 -0.05 -0.04 7.74 7.75 2g4aA4 CYS 78 H 0.08 0.43 -0.15 -0.55 8.50 8.31 2g4aA4 CYS 78 HA 0.11 -0.01 0.44 -0.75 4.58 4.36 2g4aA4 CYS 78 HB2 0.13 0.12 0.14 -0.04 2.97 3.32 2g4aA4 CYS 78 HB3 0.15 0.03 -0.05 -0.04 2.97 3.07 2g4aA4 TYR 79 H 0.21 0.39 -0.25 -0.55 8.29 8.09 2g4aA4 TYR 79 HA 0.00 0.09 0.36 -0.75 4.56 4.27 2g4aA4 TYR 79 HB2 0.01 0.23 0.18 -0.04 3.06 3.44 2g4aA4 TYR 79 HB3 -0.01 0.01 -0.00 -0.04 2.98 2.93 2g4aA4 TYR 79 HD2 -0.02 0.00 -0.04 -0.04 7.15 7.05 2g4aA4 TYR 79 HE2 -0.03 0.00 -0.02 -0.04 6.85 6.76 2g4aA4 LYS 80 H 0.13 0.71 -0.01 -0.55 8.42 8.69 2g4aA4 LYS 80 HA 0.02 -0.01 0.31 -0.75 4.32 3.89 2g4aA4 LYS 80 HB2 0.05 0.12 0.13 -0.04 1.87 2.12 2g4aA4 LYS 80 HB3 0.03 0.01 -0.05 -0.04 1.79 1.74 2g4aA4 LYS 80 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 2g4aA4 LYS 80 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 2g4aA4 LYS 80 HD2 0.00 0.04 -0.08 -0.04 1.69 1.61 2g4aA4 LYS 80 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 2g4aA4 LYS 80 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 2g4aA4 LYS 80 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2g4aA4 TYR 81 H 0.12 0.33 -0.47 -0.55 8.29 7.71 2g4aA4 TYR 81 HA -0.06 -0.00 0.46 -0.75 4.56 4.21 2g4aA4 TYR 81 HB2 -0.16 0.00 0.09 -0.04 3.06 2.96 2g4aA4 TYR 81 HB3 -0.04 -0.00 0.19 -0.04 2.98 3.09 2g4aA4 TYR 81 HD2 -0.03 0.03 -0.09 -0.04 7.15 7.02 2g4aA4 TYR 81 HE2 0.11 -0.09 -0.14 -0.04 6.85 6.69 2g4aA4 ASN 82 H 0.17 0.55 -0.01 -0.55 8.53 8.69 2g4aA4 ASN 82 HA -0.20 0.16 0.94 -0.75 4.76 4.91 2g4aA4 ASN 82 HB2 0.23 -0.04 0.15 -0.04 2.88 3.18 2g4aA4 ASN 82 HB3 -0.08 -0.12 0.14 -0.04 2.79 2.68 2g4aA4 ASN 82 HD21 -0.53 0.12 0.03 -0.04 7.03 6.60 2g4aA4 ASN 82 HD22 -0.26 -0.06 0.02 -0.04 7.74 7.41 2g4aA4 PRO 83 HA -0.29 0.17 0.34 -0.51 4.44 4.15 2g4aA4 PRO 83 HB2 -0.17 -0.05 -0.09 -0.04 2.28 1.93 2g4aA4 PRO 83 HB3 -0.16 0.01 0.09 -0.04 2.02 1.92 2g4aA4 PRO 83 HG2 -0.14 -0.05 0.05 -0.04 2.03 1.85 2g4aA4 PRO 83 HG3 -0.13 0.11 0.02 -0.04 2.03 1.99 2g4aA4 PRO 83 HD2 -0.22 -0.04 0.17 -0.04 3.68 3.55 2g4aA4 PRO 83 HD3 -0.18 0.46 -0.01 -0.04 3.65 3.88 2g4aA4 PRO 84 HA -0.19 -0.05 0.37 -0.51 4.44 4.06 2g4aA4 PRO 84 HB2 -0.09 0.02 0.06 -0.04 2.28 2.23 2g4aA4 PRO 84 HB3 -0.16 0.01 0.08 -0.04 2.02 1.91 2g4aA4 PRO 84 HG2 -0.12 0.02 0.13 -0.04 2.03 2.02 2g4aA4 PRO 84 HG3 -0.16 0.03 0.08 -0.04 2.03 1.94 2g4aA4 PRO 84 HD2 -0.23 0.10 0.20 -0.04 3.68 3.71 2g4aA4 PRO 84 HD3 -0.58 0.15 0.16 -0.04 3.65 3.35 2g4aA4 ASP 85 H -0.07 0.07 0.24 -0.55 8.40 8.09 2g4aA4 ASP 85 HA 0.00 0.05 0.43 -0.75 4.63 4.35 2g4aA4 ASP 85 HB2 -0.09 0.16 -0.49 -0.04 2.71 2.24 2g4aA4 ASP 85 HB3 -0.02 -0.06 -0.07 -0.04 2.70 2.51 2g4aA4 HIS 86 H -0.03 0.25 0.18 -0.55 8.41 8.28 2g4aA4 HIS 86 HA -0.00 0.19 0.59 -0.75 4.63 4.65 2g4aA4 HIS 86 HB2 -0.00 0.00 0.13 -0.04 3.26 3.35 2g4aA4 HIS 86 HB3 0.00 -0.16 0.20 -0.04 3.20 3.20 2g4aA4 HIS 86 HD2 0.03 -0.01 0.04 -0.04 6.97 6.99 2g4aA4 HIS 86 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 2g4aA4 ASP 87 H 0.06 0.18 0.20 -0.55 8.40 8.29 2g4aA4 ASP 87 HA 0.05 0.18 0.55 -0.75 4.63 4.65 2g4aA4 ASP 87 HB2 0.03 0.05 0.14 -0.04 2.71 2.90 2g4aA4 ASP 87 HB3 0.03 0.01 0.07 -0.04 2.70 2.78 2g4aA4 VAL 88 H 0.06 0.07 0.02 -0.55 8.24 7.84 2g4aA4 VAL 88 HA -0.02 0.13 0.42 -0.75 4.13 3.90 2g4aA4 VAL 88 HB 0.03 -0.01 0.08 -0.04 2.12 2.18 2g4aA4 VAL 88 HG13 -0.28 0.03 -0.08 -0.04 0.97 0.60 2g4aA4 VAL 88 HG23 -0.06 0.00 0.06 -0.04 0.95 0.92 2g4aA4 VAL 89 H 0.08 0.05 -0.21 -0.55 8.24 7.61 2g4aA4 VAL 89 HA 0.12 0.10 0.33 -0.75 4.13 3.92 2g4aA4 VAL 89 HB -0.01 0.15 0.07 -0.04 2.12 2.28 2g4aA4 VAL 89 HG13 -0.04 0.03 -0.03 -0.04 0.97 0.89 2g4aA4 VAL 89 HG23 -0.15 0.01 -0.12 -0.04 0.95 0.65 2g4aA4 ALA 90 H 0.04 0.21 -0.44 -0.55 8.40 7.67 2g4aA4 ALA 90 HA 0.03 0.04 0.39 -0.75 4.34 4.05 2g4aA4 ALA 90 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 2g4aA4 MET 91 H 0.00 0.45 -0.26 -0.55 8.47 8.12 2g4aA4 MET 91 HA -0.47 -0.01 0.41 -0.75 4.52 3.69 2g4aA4 MET 91 HB2 0.21 0.21 0.21 -0.04 2.15 2.74 2g4aA4 MET 91 HB3 0.04 -0.04 0.05 -0.04 2.03 2.04 2g4aA4 MET 91 HG2 -0.03 -0.08 0.02 -0.04 2.63 2.50 2g4aA4 MET 91 HG3 0.03 0.21 0.07 -0.04 2.56 2.84 2g4aA4 MET 91 HE3 0.15 0.01 -0.05 -0.04 2.10 2.17 2g4aA4 ALA 92 H -0.05 0.38 -0.33 -0.55 8.40 7.85 2g4aA4 ALA 92 HA -0.95 0.02 0.41 -0.75 4.34 3.07 2g4aA4 ALA 92 HB3 -0.29 0.06 0.11 -0.04 1.41 1.25 2g4aA4 ARG 93 H -0.05 0.38 -0.25 -0.55 8.46 7.99 2g4aA4 ARG 93 HA -0.08 0.03 0.47 -0.75 4.34 4.00 2g4aA4 ARG 93 HB2 0.11 0.07 0.14 -0.04 1.90 2.18 2g4aA4 ARG 93 HB3 -0.02 0.08 0.07 -0.04 1.80 1.89 2g4aA4 ARG 93 HG2 -0.03 -0.07 0.03 -0.04 1.67 1.56 2g4aA4 ARG 93 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 2g4aA4 ARG 93 HD2 0.12 0.01 -0.00 -0.04 3.22 3.31 2g4aA4 ARG 93 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 2g4aA4 LYS 94 H -0.21 0.44 -0.14 -0.55 8.42 7.95 2g4aA4 LYS 94 HA -0.11 0.02 0.41 -0.75 4.32 3.88 2g4aA4 LYS 94 HB2 -0.67 0.14 0.19 -0.04 1.87 1.49 2g4aA4 LYS 94 HB3 -0.35 -0.03 -0.00 -0.04 1.79 1.37 2g4aA4 LYS 94 HG2 -0.29 -0.03 0.02 -0.04 1.46 1.12 2g4aA4 LYS 94 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.38 2g4aA4 LYS 94 HD2 -0.09 -0.06 -0.04 -0.04 1.69 1.46 2g4aA4 LYS 94 HD3 -0.20 0.32 0.05 -0.04 1.68 1.81 2g4aA4 LYS 94 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.85 2g4aA4 LYS 94 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.89 2g4aA4 LEU 95 H -0.17 0.42 -0.29 -0.55 8.37 7.78 2g4aA4 LEU 95 HA -0.11 0.05 0.53 -0.75 4.35 4.07 2g4aA4 LEU 95 HB2 0.08 0.14 0.14 -0.04 1.64 1.95 2g4aA4 LEU 95 HB3 0.20 -0.06 -0.00 -0.04 1.64 1.74 2g4aA4 LEU 95 HG 0.03 -0.04 -0.02 -0.04 1.64 1.57 2g4aA4 LEU 95 HD13 -0.31 0.04 -0.08 -0.04 0.93 0.53 2g4aA4 LEU 95 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.90 2g4aA4 GLN 96 H 0.10 0.48 -0.11 -0.55 8.47 8.39 2g4aA4 GLN 96 HA -0.17 -0.01 0.42 -0.75 4.36 3.85 2g4aA4 GLN 96 HB2 0.01 0.15 0.24 -0.04 2.15 2.51 2g4aA4 GLN 96 HB3 -0.09 -0.01 -0.03 -0.04 2.02 1.85 2g4aA4 GLN 96 HG2 -0.39 -0.03 0.02 -0.04 2.40 1.96 2g4aA4 GLN 96 HG3 -0.04 0.02 -0.01 -0.04 2.39 2.31 2g4aA4 GLN 96 HE21 -0.71 -0.01 -0.03 -0.04 6.97 6.17 2g4aA4 GLN 96 HE22 -0.40 -0.01 -0.02 -0.04 7.69 7.22 2g4aA4 ASP 97 H -0.05 0.58 -0.17 -0.55 8.40 8.22 2g4aA4 ASP 97 HA -0.01 0.02 0.38 -0.75 4.63 4.27 2g4aA4 ASP 97 HB2 -0.07 0.18 0.15 -0.04 2.71 2.93 2g4aA4 ASP 97 HB3 -0.12 0.01 -0.05 -0.04 2.70 2.50 2g4aA4 VAL 98 H -0.07 0.31 -0.34 -0.55 8.24 7.60 2g4aA4 VAL 98 HA -0.05 0.04 0.46 -0.75 4.13 3.84 2g4aA4 VAL 98 HB -0.12 0.11 0.12 -0.04 2.12 2.19 2g4aA4 VAL 98 HG13 0.07 -0.02 -0.03 -0.04 0.97 0.94 2g4aA4 VAL 98 HG23 -0.33 0.07 0.08 -0.04 0.95 0.72 2g4aA4 PHE 99 H 0.11 0.54 -0.10 -0.55 8.34 8.34 2g4aA4 PHE 99 HA 0.02 -0.00 0.38 -0.75 4.62 4.26 2g4aA4 PHE 99 HB2 -0.16 0.11 0.12 -0.04 3.15 3.18 2g4aA4 PHE 99 HB3 -0.16 0.09 0.11 -0.04 3.06 3.06 2g4aA4 PHE 99 HD2 -0.08 0.04 -0.15 -0.04 7.28 7.04 2g4aA4 PHE 99 HE2 0.07 -0.02 -0.05 -0.04 7.38 7.35 2g4aA4 PHE 99 HZ -0.02 -0.08 -0.04 -0.04 7.32 7.14 2g4aA4 GLU 100 H 0.15 0.57 -0.21 -0.55 8.60 8.56 2g4aA4 GLU 100 HA 0.15 -0.00 0.42 -0.75 4.29 4.10 2g4aA4 GLU 100 HB2 0.10 0.16 0.15 -0.04 2.09 2.45 2g4aA4 GLU 100 HB3 0.11 -0.02 -0.04 -0.04 1.99 2.00 2g4aA4 GLU 100 HG2 -0.04 0.01 0.02 -0.04 2.34 2.30 2g4aA4 GLU 100 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2g4aA4 PHE 101 H 0.28 0.40 -0.24 -0.55 8.34 8.24 2g4aA4 PHE 101 HA 0.02 0.01 0.40 -0.75 4.62 4.29 2g4aA4 PHE 101 HB2 0.02 0.13 0.24 -0.04 3.15 3.50 2g4aA4 PHE 101 HB3 0.01 -0.02 -0.01 -0.04 3.06 3.00 2g4aA4 PHE 101 HD2 0.02 0.00 0.01 -0.04 7.28 7.27 2g4aA4 PHE 101 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.33 2g4aA4 PHE 101 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.27 2g4aA4 ARG 102 H 0.10 0.44 -0.28 -0.55 8.46 8.17 2g4aA4 ARG 102 HA -0.02 0.05 0.48 -0.75 4.34 4.09 2g4aA4 ARG 102 HB2 -0.12 0.13 0.15 -0.04 1.90 2.02 2g4aA4 ARG 102 HB3 -0.18 -0.04 -0.05 -0.04 1.80 1.48 2g4aA4 ARG 102 HG2 -0.09 -0.04 0.01 -0.04 1.67 1.50 2g4aA4 ARG 102 HG3 -0.08 -0.01 0.03 -0.04 1.67 1.57 2g4aA4 ARG 102 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 2g4aA4 ARG 102 HD3 0.06 0.03 -0.04 -0.04 3.22 3.23 2g4aA4 TYR 103 H 0.14 0.40 -0.22 -0.55 8.29 8.06 2g4aA4 TYR 103 HA -0.07 -0.04 0.39 -0.75 4.56 4.09 2g4aA4 TYR 103 HB2 0.04 0.09 0.21 -0.04 3.06 3.36 2g4aA4 TYR 103 HB3 0.00 0.03 -0.01 -0.04 2.98 2.96 2g4aA4 TYR 103 HD2 0.04 0.06 -0.01 -0.04 7.15 7.20 2g4aA4 TYR 103 HE2 0.16 -0.04 -0.01 -0.04 6.85 6.92 2g4aA4 ALA 104 H 0.02 0.34 -0.52 -0.55 8.40 7.71 2g4aA4 ALA 104 HA -0.01 0.00 0.39 -0.75 4.34 3.97 2g4aA4 ALA 104 HB3 -0.12 0.05 0.09 -0.04 1.41 1.39 2g4aA4 LYS 105 H -0.09 0.36 -0.33 -0.55 8.42 7.81 2g4aA4 LYS 105 HA -0.09 0.15 0.69 -0.75 4.32 4.31 2g4aA4 LYS 105 HB2 -0.10 -0.02 0.08 -0.04 1.87 1.78 2g4aA4 LYS 105 HB3 -0.16 -0.01 -0.00 -0.04 1.79 1.57 2g4aA4 LYS 105 HG2 -0.10 0.07 0.10 -0.04 1.46 1.49 2g4aA4 LYS 105 HG3 -0.08 -0.04 0.00 -0.04 1.46 1.30 2g4aA4 LYS 105 HD2 -0.08 -0.05 0.01 -0.04 1.69 1.53 2g4aA4 LYS 105 HD3 -0.14 -0.02 0.01 -0.04 1.68 1.49 2g4aA4 LYS 105 HE2 -0.27 -0.02 0.00 -0.04 2.99 2.67 2g4aA4 LYS 105 HE3 -0.12 0.08 0.04 -0.04 2.99 2.95 2g4aA4 MET 106 H -0.16 0.28 -0.44 -0.55 8.47 7.60 2g4aA4 MET 106 HA -0.23 -0.07 0.31 -0.75 4.52 3.78 2g4aA4 MET 106 HB2 -0.46 0.12 0.24 -0.04 2.15 2.01 2g4aA4 MET 106 HB3 -0.30 -0.01 0.06 -0.04 2.03 1.74 2g4aA4 MET 106 HG2 -0.28 -0.07 0.00 -0.04 2.63 2.24 2g4aA4 MET 106 HG3 -0.55 -0.03 -0.00 -0.04 2.56 1.94 2g4aA4 MET 106 HE3 -0.11 -0.04 -0.06 -0.04 2.10 1.85 2g4aA4 PRO 107 HA -0.05 -0.12 0.35 -0.51 4.44 4.10 2g4aA4 PRO 107 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.20 2g4aA4 PRO 107 HB3 -0.03 -0.05 0.07 -0.04 2.02 1.97 2g4aA4 PRO 107 HG2 -0.05 0.14 0.02 -0.04 2.03 2.10 2g4aA4 PRO 107 HG3 -0.03 -0.01 0.05 -0.04 2.03 2.00 2g4aA4 PRO 107 HD2 -0.10 0.15 -0.23 -0.04 3.68 3.46 2g4aA4 PRO 107 HD3 -0.08 0.03 0.09 -0.04 3.65 3.65 2g4aA4 ASP 108 H -0.03 0.02 0.14 -0.55 8.40 7.98 2g4aA4 ASP 108 HA -0.02 0.22 0.34 -0.75 4.63 4.41 2g4aA4 ASP 108 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.79 2g4aA4 ASP 108 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.71