============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 19.642 159.772 76.281 -99.200 -91.000 PHE 25 1.000 32.954 152.639 84.534 -99.200 -91.000 HIS 27 0.900 38.124 159.346 90.465 -99.200 -91.000 TYR 46 0.840 27.632 166.250 96.215 -99.200 -91.000 PHE 59 1.000 35.937 158.125 95.325 -99.200 -91.000 HIS 62 0.900 35.059 150.903 91.548 -99.200 -91.000 HIS 68 0.900 37.667 154.971 107.450 -99.200 -91.000 TRP 75 1.040 31.340 154.069 102.289 -99.200 -91.000 TRP6 75 1.020 31.054 151.733 102.620 -99.200 -91.000 TYR 80 0.840 37.339 166.109 99.801 -99.200 -91.000 PHE 88 1.000 29.079 162.652 86.380 -99.200 -91.000 HIS 101 0.900 15.684 176.448 72.359 -99.200 -91.000 PHE 104 1.000 10.435 170.522 80.479 -99.200 -91.000 HIS 113 0.900 19.261 156.218 83.970 -99.200 -91.000 HIS 117 0.900 25.950 153.361 80.757 -99.200 -91.000 TRP 136 1.040 50.958 155.330 81.823 -99.200 -91.000 TRP6 136 1.020 51.778 154.521 83.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g4sR1 GLY 1 HA2 -0.07 -0.09 0.12 -0.51 4.01 3.46 3g4sR1 GLY 1 HA3 -0.08 -0.04 0.18 -0.51 4.01 3.56 3g4sR1 ILE 2 H -0.14 0.07 0.09 -0.55 8.25 7.72 3g4sR1 ILE 2 HA -0.13 0.25 0.93 -0.75 4.18 4.48 3g4sR1 ILE 2 HB -0.33 0.09 0.05 -0.04 1.89 1.66 3g4sR1 ILE 2 HG12 -0.21 -0.07 -0.02 -0.04 1.49 1.15 3g4sR1 ILE 2 HG13 -0.29 0.01 -0.28 -0.04 1.21 0.61 3g4sR1 ILE 2 HG23 -0.24 -0.01 -0.15 -0.04 0.93 0.49 3g4sR1 ILE 2 HD13 -0.46 -0.01 -0.18 -0.04 0.88 0.19 3g4sR1 SER 3 H -0.14 0.22 0.13 -0.55 8.46 8.13 3g4sR1 SER 3 HA -0.14 0.14 0.73 -0.75 4.49 4.46 3g4sR1 SER 3 HB2 -0.04 -0.00 -0.01 -0.04 3.95 3.86 3g4sR1 SER 3 HB3 0.01 0.05 0.00 -0.04 3.93 3.95 3g4sR1 TYR 4 H 0.09 0.13 0.07 -0.55 8.29 8.04 3g4sR1 TYR 4 HA -0.01 -0.05 0.41 -0.75 4.56 4.16 3g4sR1 TYR 4 HB2 -0.02 0.05 0.15 -0.04 3.06 3.20 3g4sR1 TYR 4 HB3 -0.02 0.03 0.04 -0.04 2.98 2.98 3g4sR1 TYR 4 HD2 0.01 -0.03 0.02 -0.04 7.15 7.11 3g4sR1 TYR 4 HE2 -0.00 0.08 0.05 -0.04 6.85 6.93 3g4sR1 SER 5 H 0.10 0.07 0.18 -0.55 8.46 8.25 3g4sR1 SER 5 HA 0.03 0.14 0.51 -0.75 4.49 4.42 3g4sR1 SER 5 HB2 0.08 0.01 0.09 -0.04 3.95 4.09 3g4sR1 SER 5 HB3 0.10 0.03 0.10 -0.04 3.93 4.12 3g4sR1 VAL 6 H -0.01 0.03 -0.28 -0.55 8.24 7.43 3g4sR1 VAL 6 HA -0.08 0.18 0.77 -0.75 4.13 4.24 3g4sR1 VAL 6 HB -0.25 -0.06 -0.07 -0.04 2.12 1.69 3g4sR1 VAL 6 HG13 -0.11 0.10 0.04 -0.04 0.97 0.96 3g4sR1 VAL 6 HG23 -0.49 -0.01 -0.17 -0.04 0.95 0.23 3g4sR1 GLU 7 H -0.05 0.12 0.10 -0.55 8.60 8.22 3g4sR1 GLU 7 HA -0.04 0.17 0.74 -0.75 4.29 4.41 3g4sR1 GLU 7 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.03 3g4sR1 GLU 7 HB3 -0.03 0.00 0.03 -0.04 1.99 1.96 3g4sR1 GLU 7 HG2 -0.01 0.06 -0.07 -0.04 2.34 2.28 3g4sR1 GLU 7 HG3 -0.02 -0.01 -0.09 -0.04 2.34 2.18 3g4sR1 ALA 8 H -0.05 0.27 0.12 -0.55 8.40 8.20 3g4sR1 ALA 8 HA -0.04 0.09 0.53 -0.75 4.34 4.17 3g4sR1 ALA 8 HB3 -0.10 0.04 -0.22 -0.04 1.41 1.09 3g4sR1 ASP 9 H -0.02 0.20 0.05 -0.55 8.40 8.08 3g4sR1 ASP 9 HA -0.01 0.20 0.71 -0.75 4.63 4.78 3g4sR1 ASP 9 HB2 -0.00 0.04 0.06 -0.04 2.71 2.77 3g4sR1 ASP 9 HB3 0.01 -0.02 0.17 -0.04 2.70 2.82 3g4sR1 PRO 10 HA 0.02 0.10 0.31 -0.51 4.44 4.36 3g4sR1 PRO 10 HB2 0.04 0.09 0.03 -0.04 2.28 2.39 3g4sR1 PRO 10 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 3g4sR1 PRO 10 HG2 0.02 -0.01 0.09 -0.04 2.03 2.08 3g4sR1 PRO 10 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 3g4sR1 PRO 10 HD2 -0.00 0.06 0.31 -0.04 3.68 4.00 3g4sR1 PRO 10 HD3 -0.02 0.23 0.21 -0.04 3.65 4.04 3g4sR1 ASP 11 H 0.05 0.03 -0.33 -0.55 8.40 7.60 3g4sR1 ASP 11 HA 0.09 0.17 0.50 -0.75 4.63 4.64 3g4sR1 ASP 11 HB2 0.04 -0.04 0.02 -0.04 2.71 2.68 3g4sR1 ASP 11 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 3g4sR1 THR 12 H 0.11 0.32 -0.06 -0.55 8.28 8.10 3g4sR1 THR 12 HA 0.32 0.22 0.92 -0.75 4.39 5.10 3g4sR1 THR 12 HB 0.08 -0.05 0.25 -0.04 4.32 4.57 3g4sR1 THR 12 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.17 3g4sR1 THR 13 H 0.10 0.20 -0.13 -0.55 8.28 7.90 3g4sR1 THR 13 HA -0.23 0.39 1.15 -0.75 4.39 4.95 3g4sR1 THR 13 HB -0.05 -0.09 -0.23 -0.04 4.32 3.90 3g4sR1 THR 13 HG23 -0.09 -0.04 -0.53 -0.04 1.22 0.52 3g4sR1 ALA 14 H -0.22 0.33 0.22 -0.55 8.40 8.18 3g4sR1 ALA 14 HA -0.18 0.12 0.69 -0.75 4.34 4.22 3g4sR1 ALA 14 HB3 -0.33 0.02 -0.04 -0.04 1.41 1.03 3g4sR1 LYS 15 H -0.11 0.18 0.15 -0.55 8.42 8.09 3g4sR1 LYS 15 HA -0.09 0.24 1.07 -0.75 4.32 4.78 3g4sR1 LYS 15 HB2 -0.18 0.00 0.08 -0.04 1.87 1.73 3g4sR1 LYS 15 HB3 -0.35 0.01 0.05 -0.04 1.79 1.47 3g4sR1 LYS 15 HG2 -0.48 0.01 -0.03 -0.04 1.46 0.92 3g4sR1 LYS 15 HG3 -0.26 -0.05 -0.14 -0.04 1.46 0.96 3g4sR1 LYS 15 HD2 -0.35 0.02 -0.03 -0.04 1.69 1.29 3g4sR1 LYS 15 HD3 -1.30 -0.01 -0.02 -0.04 1.68 0.30 3g4sR1 LYS 15 HE2 -0.49 0.01 -0.10 -0.04 2.99 2.37 3g4sR1 LYS 15 HE3 -0.25 -0.01 -0.10 -0.04 2.99 2.59 3g4sR1 ALA 16 H 0.16 0.56 0.42 -0.55 8.40 8.99 3g4sR1 ALA 16 HA 0.08 0.09 0.56 -0.75 4.34 4.32 3g4sR1 ALA 16 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 3g4sR1 MET 17 H 0.03 0.29 0.20 -0.55 8.47 8.44 3g4sR1 MET 17 HA -0.04 0.22 0.80 -0.75 4.52 4.75 3g4sR1 MET 17 HB2 -0.00 -0.06 -0.29 -0.04 2.15 1.75 3g4sR1 MET 17 HB3 -0.08 0.01 -0.13 -0.04 2.03 1.79 3g4sR1 MET 17 HG2 -0.19 0.05 -0.01 -0.04 2.63 2.44 3g4sR1 MET 17 HG3 -0.46 -0.06 0.04 -0.04 2.56 2.04 3g4sR1 MET 17 HE3 -0.30 -0.00 -0.07 -0.04 2.10 1.69 3g4sR1 LEU 18 H -0.10 0.56 0.35 -0.55 8.37 8.63 3g4sR1 LEU 18 HA -0.07 0.18 0.91 -0.75 4.35 4.62 3g4sR1 LEU 18 HB2 -0.17 0.02 0.16 -0.04 1.64 1.62 3g4sR1 LEU 18 HB3 -0.11 -0.01 -0.07 -0.04 1.64 1.41 3g4sR1 LEU 18 HG -0.13 0.00 -0.12 -0.04 1.64 1.35 3g4sR1 LEU 18 HD13 -0.25 0.04 -0.16 -0.04 0.93 0.52 3g4sR1 LEU 18 HD23 -0.06 0.02 0.04 -0.04 0.89 0.85 3g4sR1 ARG 19 H -0.06 0.24 0.17 -0.55 8.46 8.25 3g4sR1 ARG 19 HA -0.07 0.13 1.17 -0.75 4.34 4.82 3g4sR1 ARG 19 HB2 -0.04 0.02 0.04 -0.04 1.90 1.88 3g4sR1 ARG 19 HB3 -0.05 0.05 -0.02 -0.04 1.80 1.73 3g4sR1 ARG 19 HG2 -0.06 -0.03 -0.27 -0.04 1.67 1.27 3g4sR1 ARG 19 HG3 -0.05 0.05 -0.07 -0.04 1.67 1.56 3g4sR1 ARG 19 HD2 -0.08 -0.01 0.02 -0.04 3.22 3.10 3g4sR1 ARG 19 HD3 -0.10 0.09 -0.26 -0.04 3.22 2.90 3g4sR1 GLU 20 H -0.06 0.11 0.08 -0.55 8.60 8.19 3g4sR1 GLU 20 HA -0.05 0.02 0.19 -0.75 4.29 3.69 3g4sR1 GLU 20 HB2 -0.03 0.05 -0.13 -0.04 2.09 1.93 3g4sR1 GLU 20 HB3 -0.03 -0.01 0.19 -0.04 1.99 2.10 3g4sR1 GLU 20 HG2 -0.04 0.08 0.03 -0.04 2.34 2.36 3g4sR1 GLU 20 HG3 -0.04 -0.05 -0.02 -0.04 2.34 2.18 3g4sR1 ARG 21 H -0.04 0.66 -0.15 -0.55 8.46 8.37 3g4sR1 ARG 21 HA -0.02 0.10 0.53 -0.75 4.34 4.19 3g4sR1 ARG 21 HB2 -0.03 0.02 -0.03 -0.04 1.90 1.81 3g4sR1 ARG 21 HB3 -0.01 -0.06 -0.17 -0.04 1.80 1.53 3g4sR1 ARG 21 HG2 -0.04 0.09 -0.11 -0.04 1.67 1.57 3g4sR1 ARG 21 HG3 -0.06 -0.06 -0.09 -0.04 1.67 1.42 3g4sR1 ARG 21 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.07 3g4sR1 ARG 21 HD3 -0.01 0.04 0.02 -0.04 3.22 3.22 3g4sR1 GLN 22 H -0.01 0.17 0.16 -0.55 8.47 8.25 3g4sR1 GLN 22 HA -0.02 0.48 0.89 -0.75 4.36 4.96 3g4sR1 GLN 22 HB2 -0.00 -0.04 0.23 -0.04 2.15 2.30 3g4sR1 GLN 22 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.07 3g4sR1 GLN 22 HG2 -0.02 0.06 -0.14 -0.04 2.40 2.26 3g4sR1 GLN 22 HG3 -0.02 0.09 -0.04 -0.04 2.39 2.39 3g4sR1 GLN 22 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 3g4sR1 GLN 22 HE22 -0.01 0.07 0.02 -0.04 7.69 7.74 3g4sR1 MET 23 H -0.00 0.52 0.08 -0.55 8.47 8.53 3g4sR1 MET 23 HA 0.00 0.12 0.50 -0.75 4.52 4.39 3g4sR1 MET 23 HB2 0.06 -0.19 0.02 -0.04 2.15 2.00 3g4sR1 MET 23 HB3 0.04 0.11 -0.22 -0.04 2.03 1.92 3g4sR1 MET 23 HG2 0.03 0.10 -0.37 -0.04 2.63 2.34 3g4sR1 MET 23 HG3 0.07 -0.03 -0.43 -0.04 2.56 2.14 3g4sR1 MET 23 HE3 0.02 0.01 -0.21 -0.04 2.10 1.88 3g4sR1 SER 24 H -0.04 0.09 0.09 -0.55 8.46 8.05 3g4sR1 SER 24 HA -0.11 0.19 0.72 -0.75 4.49 4.54 3g4sR1 SER 24 HB2 -0.38 0.15 0.07 -0.04 3.95 3.75 3g4sR1 SER 24 HB3 -0.64 -0.03 0.18 -0.04 3.93 3.39 3g4sR1 PHE 25 H 0.07 0.30 0.18 -0.55 8.34 8.34 3g4sR1 PHE 25 HA -0.05 0.10 0.25 -0.75 4.62 4.16 3g4sR1 PHE 25 HB2 -0.08 0.12 0.04 -0.04 3.15 3.20 3g4sR1 PHE 25 HB3 -0.13 -0.03 0.12 -0.04 3.06 2.98 3g4sR1 PHE 25 HD2 -0.07 -0.01 -0.10 -0.04 7.28 7.06 3g4sR1 PHE 25 HE2 -0.05 0.06 -0.34 -0.04 7.38 7.01 3g4sR1 PHE 25 HZ -0.06 0.08 -0.03 -0.04 7.32 7.27 3g4sR1 LYS 26 H -0.18 0.13 -0.12 -0.55 8.42 7.69 3g4sR1 LYS 26 HA -0.63 0.09 0.31 -0.75 4.32 3.34 3g4sR1 LYS 26 HB2 -0.26 0.00 0.04 -0.04 1.87 1.61 3g4sR1 LYS 26 HB3 -0.49 0.06 0.06 -0.04 1.79 1.37 3g4sR1 LYS 26 HG2 -1.02 0.03 0.02 -0.04 1.46 0.45 3g4sR1 LYS 26 HG3 -0.29 -0.06 0.05 -0.04 1.46 1.12 3g4sR1 LYS 26 HD2 -0.18 0.03 0.00 -0.04 1.69 1.50 3g4sR1 LYS 26 HD3 -0.42 0.01 0.00 -0.04 1.68 1.23 3g4sR1 LYS 26 HE2 -0.23 0.01 -0.01 -0.04 2.99 2.71 3g4sR1 LYS 26 HE3 -0.11 -0.00 -0.00 -0.04 2.99 2.84 3g4sR1 HIS 27 H -0.15 0.17 -0.45 -0.55 8.41 7.43 3g4sR1 HIS 27 HA -0.41 0.13 0.46 -0.75 4.63 4.05 3g4sR1 HIS 27 HB2 0.00 0.10 0.14 -0.04 3.26 3.46 3g4sR1 HIS 27 HB3 0.01 0.02 0.05 -0.04 3.20 3.24 3g4sR1 HIS 27 HD2 -0.13 -0.02 -0.22 -0.04 6.97 6.56 3g4sR1 HIS 27 HE1 0.09 0.05 0.01 -0.04 7.75 7.86 3g4sR1 SER 28 H 0.03 0.42 -0.09 -0.55 8.46 8.27 3g4sR1 SER 28 HA 0.11 0.01 0.19 -0.75 4.49 4.05 3g4sR1 SER 28 HB2 0.18 0.13 0.06 -0.04 3.95 4.28 3g4sR1 SER 28 HB3 0.39 -0.02 -0.01 -0.04 3.93 4.25 3g4sR1 LYS 29 H -0.23 0.26 -0.51 -0.55 8.42 7.39 3g4sR1 LYS 29 HA -0.14 0.05 0.50 -0.75 4.32 3.97 3g4sR1 LYS 29 HB2 -0.25 0.05 0.17 -0.04 1.87 1.81 3g4sR1 LYS 29 HB3 -0.21 0.00 0.05 -0.04 1.79 1.59 3g4sR1 LYS 29 HG2 -0.58 0.01 -0.01 -0.04 1.46 0.85 3g4sR1 LYS 29 HG3 -0.83 0.10 -0.07 -0.04 1.46 0.62 3g4sR1 LYS 29 HD2 -0.08 -0.04 0.03 -0.04 1.69 1.57 3g4sR1 LYS 29 HD3 -0.22 0.03 0.01 -0.04 1.68 1.46 3g4sR1 LYS 29 HE2 -1.13 0.02 -0.07 -0.04 2.99 1.76 3g4sR1 LYS 29 HE3 -0.76 -0.08 -0.10 -0.04 2.99 2.01 3g4sR1 ALA 30 H -0.25 0.29 0.02 -0.55 8.40 7.91 3g4sR1 ALA 30 HA -0.18 0.01 0.35 -0.75 4.34 3.77 3g4sR1 ALA 30 HB3 -0.31 0.06 0.15 -0.04 1.41 1.27 3g4sR1 ILE 31 H -0.22 0.42 -0.26 -0.55 8.25 7.64 3g4sR1 ILE 31 HA -0.12 0.09 0.41 -0.75 4.18 3.80 3g4sR1 ILE 31 HB -0.70 -0.01 -0.04 -0.04 1.89 1.11 3g4sR1 ILE 31 HG12 -0.09 0.03 -0.05 -0.04 1.49 1.34 3g4sR1 ILE 31 HG13 -0.12 0.12 -0.04 -0.04 1.21 1.13 3g4sR1 ILE 31 HG23 -0.65 -0.00 -0.18 -0.04 0.93 0.06 3g4sR1 ILE 31 HD13 -0.08 -0.03 -0.21 -0.04 0.88 0.53 3g4sR1 ALA 32 H -0.24 0.29 -0.32 -0.55 8.40 7.59 3g4sR1 ALA 32 HA -0.06 -0.02 0.24 -0.75 4.34 3.74 3g4sR1 ALA 32 HB3 0.04 0.08 0.11 -0.04 1.41 1.59 3g4sR1 ARG 33 H -0.12 0.57 0.01 -0.55 8.46 8.36 3g4sR1 ARG 33 HA -0.09 0.00 0.22 -0.75 4.34 3.72 3g4sR1 ARG 33 HB2 -0.13 -0.05 0.10 -0.04 1.90 1.78 3g4sR1 ARG 33 HB3 -0.14 0.07 0.12 -0.04 1.80 1.81 3g4sR1 ARG 33 HG2 -0.12 0.08 -0.10 -0.04 1.67 1.48 3g4sR1 ARG 33 HG3 -0.11 -0.02 0.06 -0.04 1.67 1.56 3g4sR1 ARG 33 HD2 -0.18 -0.04 0.01 -0.04 3.22 2.96 3g4sR1 ARG 33 HD3 -0.17 0.01 -0.01 -0.04 3.22 3.01 3g4sR1 GLU 34 H -0.12 0.31 -0.42 -0.55 8.60 7.82 3g4sR1 GLU 34 HA -0.14 0.04 0.38 -0.75 4.29 3.82 3g4sR1 GLU 34 HB2 -0.07 0.07 0.18 -0.04 2.09 2.23 3g4sR1 GLU 34 HB3 -0.09 0.03 0.14 -0.04 1.99 2.02 3g4sR1 GLU 34 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 3g4sR1 GLU 34 HG3 -0.47 -0.03 -0.03 -0.04 2.34 1.77 3g4sR1 ILE 35 H -0.13 0.55 0.00 -0.55 8.25 8.12 3g4sR1 ILE 35 HA -0.19 0.09 0.65 -0.75 4.18 3.98 3g4sR1 ILE 35 HB -0.02 -0.12 0.09 -0.04 1.89 1.80 3g4sR1 ILE 35 HG12 -0.09 0.17 -0.03 -0.04 1.49 1.50 3g4sR1 ILE 35 HG13 -0.01 0.08 -0.17 -0.04 1.21 1.07 3g4sR1 ILE 35 HG23 -0.05 0.01 -0.03 -0.04 0.93 0.82 3g4sR1 ILE 35 HD13 0.15 -0.05 -0.11 -0.04 0.88 0.83 3g4sR1 LYS 36 H -0.08 0.37 -0.37 -0.55 8.42 7.78 3g4sR1 LYS 36 HA -0.02 -0.01 0.47 -0.75 4.32 4.00 3g4sR1 LYS 36 HB2 -0.05 0.03 0.01 -0.04 1.87 1.82 3g4sR1 LYS 36 HB3 -0.06 0.12 0.12 -0.04 1.79 1.93 3g4sR1 LYS 36 HG2 -0.02 -0.00 -0.11 -0.04 1.46 1.29 3g4sR1 LYS 36 HG3 -0.01 0.00 -0.08 -0.04 1.46 1.34 3g4sR1 LYS 36 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 3g4sR1 LYS 36 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.59 3g4sR1 LYS 36 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 3g4sR1 LYS 36 HE3 0.06 0.17 0.03 -0.04 2.99 3.21 3g4sR1 GLY 37 H -0.01 0.37 0.23 -0.55 8.43 8.47 3g4sR1 GLY 37 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.84 3g4sR1 GLY 37 HA3 -0.03 0.14 0.68 -0.51 4.01 4.29 3g4sR1 LYS 38 H -0.05 0.31 -0.57 -0.55 8.42 7.56 3g4sR1 LYS 38 HA -0.03 0.05 0.47 -0.75 4.32 4.06 3g4sR1 LYS 38 HB2 -0.07 0.24 0.02 -0.04 1.87 2.02 3g4sR1 LYS 38 HB3 -0.04 -0.11 0.00 -0.04 1.79 1.61 3g4sR1 LYS 38 HG2 -0.08 -0.08 -0.03 -0.04 1.46 1.23 3g4sR1 LYS 38 HG3 -0.11 0.13 -0.11 -0.04 1.46 1.32 3g4sR1 LYS 38 HD2 -0.28 0.07 -0.01 -0.04 1.69 1.43 3g4sR1 LYS 38 HD3 -0.17 -0.10 -0.15 -0.04 1.68 1.21 3g4sR1 LYS 38 HE2 -0.17 -0.08 -0.04 -0.04 2.99 2.66 3g4sR1 LYS 38 HE3 -0.23 0.10 0.00 -0.04 2.99 2.82 3g4sR1 THR 39 H -0.00 0.08 0.16 -0.55 8.28 7.96 3g4sR1 THR 39 HA 0.01 0.23 0.47 -0.75 4.39 4.35 3g4sR1 THR 39 HB 0.01 -0.26 0.12 -0.04 4.32 4.16 3g4sR1 THR 39 HG23 0.02 -0.07 -0.15 -0.04 1.22 0.98 3g4sR1 ALA 40 H 0.02 0.77 0.22 -0.55 8.40 8.87 3g4sR1 ALA 40 HA 0.03 0.07 0.28 -0.75 4.34 3.97 3g4sR1 ALA 40 HB3 0.02 0.04 0.11 -0.04 1.41 1.55 3g4sR1 GLY 41 H 0.03 0.18 -0.31 -0.55 8.43 7.79 3g4sR1 GLY 41 HA2 0.04 0.07 0.45 -0.51 4.01 4.05 3g4sR1 GLY 41 HA3 0.03 0.19 0.32 -0.51 4.01 4.05 3g4sR1 GLU 42 H 0.03 0.12 -0.13 -0.55 8.60 8.07 3g4sR1 GLU 42 HA 0.04 0.07 0.44 -0.75 4.29 4.09 3g4sR1 GLU 42 HB2 0.01 -0.06 0.19 -0.04 2.09 2.20 3g4sR1 GLU 42 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 3g4sR1 GLU 42 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 3g4sR1 GLU 42 HG3 0.02 -0.03 0.06 -0.04 2.34 2.35 3g4sR1 ALA 43 H 0.04 0.55 -0.29 -0.55 8.40 8.15 3g4sR1 ALA 43 HA 0.08 0.08 0.40 -0.75 4.34 4.14 3g4sR1 ALA 43 HB3 0.04 0.03 -0.04 -0.04 1.41 1.40 3g4sR1 VAL 44 H 0.07 0.24 -0.32 -0.55 8.24 7.67 3g4sR1 VAL 44 HA 0.08 0.05 0.49 -0.75 4.13 3.99 3g4sR1 VAL 44 HB 0.05 0.09 0.26 -0.04 2.12 2.48 3g4sR1 VAL 44 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 3g4sR1 VAL 44 HG23 0.06 0.05 0.03 -0.04 0.95 1.04 3g4sR1 ASP 45 H 0.07 0.52 -0.03 -0.55 8.40 8.40 3g4sR1 ASP 45 HA 0.04 -0.01 0.22 -0.75 4.63 4.13 3g4sR1 ASP 45 HB2 0.06 0.12 0.13 -0.04 2.71 2.98 3g4sR1 ASP 45 HB3 0.05 -0.00 0.00 -0.04 2.70 2.71 3g4sR1 TYR 46 H 0.18 0.26 -0.59 -0.55 8.29 7.59 3g4sR1 TYR 46 HA 0.02 0.04 0.35 -0.75 4.56 4.21 3g4sR1 TYR 46 HB2 0.01 0.11 0.09 -0.04 3.06 3.23 3g4sR1 TYR 46 HB3 0.01 0.08 0.13 -0.04 2.98 3.15 3g4sR1 TYR 46 HD2 -0.01 0.00 -0.07 -0.04 7.15 7.04 3g4sR1 TYR 46 HE2 -0.03 -0.00 -0.10 -0.04 6.85 6.68 3g4sR1 LEU 47 H 0.14 0.53 -0.13 -0.55 8.37 8.36 3g4sR1 LEU 47 HA -0.15 0.00 0.35 -0.75 4.35 3.80 3g4sR1 LEU 47 HB2 0.08 0.15 0.18 -0.04 1.64 2.01 3g4sR1 LEU 47 HB3 0.05 -0.09 0.04 -0.04 1.64 1.60 3g4sR1 LEU 47 HG 0.22 0.17 0.09 -0.04 1.64 2.08 3g4sR1 LEU 47 HD13 0.15 0.00 -0.07 -0.04 0.93 0.97 3g4sR1 LEU 47 HD23 0.03 -0.04 -0.02 -0.04 0.89 0.82 3g4sR1 GLU 48 H 0.01 0.52 -0.28 -0.55 8.60 8.31 3g4sR1 GLU 48 HA 0.00 0.00 0.32 -0.75 4.29 3.86 3g4sR1 GLU 48 HB2 0.01 0.13 0.05 -0.04 2.09 2.25 3g4sR1 GLU 48 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 3g4sR1 GLU 48 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 3g4sR1 GLU 48 HG3 0.03 0.17 -0.12 -0.04 2.34 2.38 3g4sR1 ALA 49 H -0.06 0.44 -0.42 -0.55 8.40 7.81 3g4sR1 ALA 49 HA -0.04 0.05 0.48 -0.75 4.34 4.08 3g4sR1 ALA 49 HB3 -0.06 0.05 0.10 -0.04 1.41 1.47 3g4sR1 VAL 50 H -0.16 0.31 -0.21 -0.55 8.24 7.64 3g4sR1 VAL 50 HA -0.01 0.21 0.60 -0.75 4.13 4.17 3g4sR1 VAL 50 HB -0.13 0.05 0.12 -0.04 2.12 2.13 3g4sR1 VAL 50 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.82 3g4sR1 VAL 50 HG23 -0.56 0.17 -0.09 -0.04 0.95 0.42 3g4sR1 ILE 51 H -0.03 0.47 -0.17 -0.55 8.25 7.97 3g4sR1 ILE 51 HA 0.01 -0.06 0.27 -0.75 4.18 3.64 3g4sR1 ILE 51 HB -0.01 0.16 0.13 -0.04 1.89 2.13 3g4sR1 ILE 51 HG12 0.02 -0.06 0.01 -0.04 1.49 1.42 3g4sR1 ILE 51 HG13 0.00 0.21 0.05 -0.04 1.21 1.43 3g4sR1 ILE 51 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.79 3g4sR1 ILE 51 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 3g4sR1 GLU 52 H -0.04 0.26 -0.25 -0.55 8.60 8.03 3g4sR1 GLU 52 HA -0.05 0.03 0.32 -0.75 4.29 3.84 3g4sR1 GLU 52 HB2 -0.03 0.14 0.15 -0.04 2.09 2.30 3g4sR1 GLU 52 HB3 -0.05 0.01 -0.09 -0.04 1.99 1.82 3g4sR1 GLU 52 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.25 3g4sR1 GLU 52 HG3 -0.04 -0.00 0.03 -0.04 2.34 2.29 3g4sR1 GLY 53 H -0.07 0.13 -0.67 -0.55 8.43 7.27 3g4sR1 GLY 53 HA2 -0.36 0.04 0.23 -0.51 4.01 3.41 3g4sR1 GLY 53 HA3 -0.41 0.07 0.61 -0.51 4.01 3.77 3g4sR1 ASP 54 H -0.03 0.60 0.21 -0.55 8.40 8.64 3g4sR1 ASP 54 HA -0.03 0.17 0.85 -0.75 4.63 4.86 3g4sR1 ASP 54 HB2 -0.02 -0.00 0.10 -0.04 2.71 2.75 3g4sR1 ASP 54 HB3 -0.00 -0.03 -0.02 -0.04 2.70 2.61 3g4sR1 GLN 55 H 0.02 0.20 -0.07 -0.55 8.47 8.07 3g4sR1 GLN 55 HA 0.08 0.24 0.87 -0.75 4.36 4.80 3g4sR1 GLN 55 HB2 -0.05 -0.10 -0.06 -0.04 2.15 1.90 3g4sR1 GLN 55 HB3 -0.23 0.01 -0.07 -0.04 2.02 1.69 3g4sR1 GLN 55 HG2 0.21 -0.02 -0.04 -0.04 2.40 2.51 3g4sR1 GLN 55 HG3 0.10 0.10 0.03 -0.04 2.39 2.58 3g4sR1 GLN 55 HE21 0.05 -0.05 -0.04 -0.04 6.97 6.90 3g4sR1 GLN 55 HE22 0.07 0.08 0.00 -0.04 7.69 7.80 3g4sR1 PRO 56 HA -0.35 0.16 0.67 -0.51 4.44 4.40 3g4sR1 PRO 56 HB2 -0.29 -0.01 -0.27 -0.04 2.28 1.67 3g4sR1 PRO 56 HB3 -0.71 0.00 -0.20 -0.04 2.02 1.07 3g4sR1 PRO 56 HG2 -0.02 0.06 -0.21 -0.04 2.03 1.82 3g4sR1 PRO 56 HG3 -0.05 -0.09 -0.19 -0.04 2.03 1.65 3g4sR1 PRO 56 HD2 0.06 0.14 0.11 -0.04 3.68 3.95 3g4sR1 PRO 56 HD3 0.15 0.18 -0.17 -0.04 3.65 3.76 3g4sR1 VAL 57 H -0.18 0.65 0.28 -0.55 8.24 8.45 3g4sR1 VAL 57 HA 0.17 0.20 0.68 -0.75 4.13 4.43 3g4sR1 VAL 57 HB 0.17 -0.05 0.14 -0.04 2.12 2.34 3g4sR1 VAL 57 HG13 0.12 0.01 -0.28 -0.04 0.97 0.78 3g4sR1 VAL 57 HG23 0.08 0.00 -0.06 -0.04 0.95 0.93 3g4sR1 PRO 58 HA 0.20 0.16 0.52 -0.51 4.44 4.81 3g4sR1 PRO 58 HB2 -0.03 -0.05 0.08 -0.04 2.28 2.25 3g4sR1 PRO 58 HB3 0.13 0.04 -0.03 -0.04 2.02 2.13 3g4sR1 PRO 58 HG2 0.04 0.07 0.06 -0.04 2.03 2.15 3g4sR1 PRO 58 HG3 0.09 0.03 -0.04 -0.04 2.03 2.07 3g4sR1 PRO 58 HD2 0.05 0.08 0.20 -0.04 3.68 3.98 3g4sR1 PRO 58 HD3 0.12 0.37 0.22 -0.04 3.65 4.32 3g4sR1 PHE 59 H 0.39 0.45 0.12 -0.55 8.34 8.74 3g4sR1 PHE 59 HA -0.01 0.00 0.69 -0.75 4.62 4.55 3g4sR1 PHE 59 HB2 0.09 -0.01 -0.08 -0.04 3.15 3.12 3g4sR1 PHE 59 HB3 0.09 0.10 -0.18 -0.04 3.06 3.02 3g4sR1 PHE 59 HD2 -0.00 0.17 -0.27 -0.04 7.28 7.13 3g4sR1 PHE 59 HE2 -0.14 -0.01 -0.08 -0.04 7.38 7.12 3g4sR1 PHE 59 HZ -0.58 -0.10 -0.06 -0.04 7.32 6.54 3g4sR1 LYS 60 H -0.16 0.19 -0.09 -0.55 8.42 7.81 3g4sR1 LYS 60 HA -0.51 0.20 0.72 -0.75 4.32 3.97 3g4sR1 LYS 60 HB2 -0.44 -0.04 0.05 -0.04 1.87 1.40 3g4sR1 LYS 60 HB3 -0.89 0.03 -0.02 -0.04 1.79 0.87 3g4sR1 LYS 60 HG2 -1.71 0.01 -0.16 -0.04 1.46 -0.45 3g4sR1 LYS 60 HG3 -0.45 0.05 -0.24 -0.04 1.46 0.78 3g4sR1 LYS 60 HD2 -0.36 0.07 -0.06 -0.04 1.69 1.30 3g4sR1 LYS 60 HD3 -0.42 -0.02 -0.03 -0.04 1.68 1.17 3g4sR1 LYS 60 HE2 -0.93 -0.04 -0.02 -0.04 2.99 1.95 3g4sR1 LYS 60 HE3 -0.89 0.00 -0.05 -0.04 2.99 2.01 3g4sR1 GLN 61 H -0.23 0.01 0.04 -0.55 8.47 7.74 3g4sR1 GLN 61 HA -0.21 0.24 0.74 -0.75 4.36 4.38 3g4sR1 GLN 61 HB2 -0.29 0.03 0.06 -0.04 2.15 1.91 3g4sR1 GLN 61 HB3 -0.54 -0.06 0.11 -0.04 2.02 1.49 3g4sR1 GLN 61 HG2 -0.57 -0.02 -0.10 -0.04 2.40 1.67 3g4sR1 GLN 61 HG3 -0.24 0.05 0.05 -0.04 2.39 2.21 3g4sR1 GLN 61 HE21 -0.12 0.01 0.00 -0.04 6.97 6.83 3g4sR1 GLN 61 HE22 -0.17 0.02 0.00 -0.04 7.69 7.50 3g4sR1 HIS 62 H -0.17 0.04 -0.06 -0.55 8.41 7.68 3g4sR1 HIS 62 HA 0.02 0.13 0.65 -0.75 4.63 4.68 3g4sR1 HIS 62 HB2 -0.16 0.02 0.18 -0.04 3.26 3.26 3g4sR1 HIS 62 HB3 -0.01 0.02 0.07 -0.04 3.20 3.24 3g4sR1 HIS 62 HD2 -0.26 0.05 0.10 -0.04 6.97 6.81 3g4sR1 HIS 62 HE1 -0.06 0.05 -0.04 -0.04 7.75 7.65 3g4sR1 ASN 63 H 0.12 0.31 -0.15 -0.55 8.53 8.26 3g4sR1 ASN 63 HA 0.29 0.19 0.75 -0.75 4.76 5.23 3g4sR1 ASN 63 HB2 0.25 -0.05 0.06 -0.04 2.88 3.10 3g4sR1 ASN 63 HB3 0.39 0.40 -0.24 -0.04 2.79 3.30 3g4sR1 ASN 63 HD21 0.48 0.01 0.01 -0.04 7.03 7.49 3g4sR1 ASN 63 HD22 0.91 -0.02 0.02 -0.04 7.74 8.61 3g4sR1 SER 64 H 0.13 0.06 -0.03 -0.55 8.46 8.07 3g4sR1 SER 64 HA 0.08 0.05 0.46 -0.75 4.49 4.32 3g4sR1 SER 64 HB2 0.06 0.05 0.03 -0.04 3.95 4.04 3g4sR1 SER 64 HB3 0.07 0.02 0.11 -0.04 3.93 4.08 3g4sR1 GLY 65 H 0.04 0.16 0.20 -0.55 8.43 8.29 3g4sR1 GLY 65 HA2 0.01 0.00 0.32 -0.51 4.01 3.84 3g4sR1 GLY 65 HA3 0.03 0.07 0.39 -0.51 4.01 4.00 3g4sR1 VAL 66 H 0.06 0.29 -0.57 -0.55 8.24 7.47 3g4sR1 VAL 66 HA -0.01 0.00 0.48 -0.75 4.13 3.85 3g4sR1 VAL 66 HB 0.07 0.04 0.02 -0.04 2.12 2.21 3g4sR1 VAL 66 HG13 -0.15 0.03 -0.11 -0.04 0.97 0.70 3g4sR1 VAL 66 HG23 0.11 -0.00 -0.22 -0.04 0.95 0.79 3g4sR1 GLY 67 H -0.04 0.08 0.20 -0.55 8.43 8.12 3g4sR1 GLY 67 HA2 -0.12 0.03 0.47 -0.51 4.01 3.88 3g4sR1 GLY 67 HA3 -0.06 0.04 0.33 -0.51 4.01 3.81 3g4sR1 HIS 68 H -0.15 0.05 0.14 -0.55 8.41 7.91 3g4sR1 HIS 68 HA -0.10 0.13 0.35 -0.75 4.63 4.25 3g4sR1 HIS 68 HB2 -0.07 -0.05 0.06 -0.04 3.26 3.16 3g4sR1 HIS 68 HB3 -0.10 0.12 -0.00 -0.04 3.20 3.18 3g4sR1 HIS 68 HD2 -0.13 0.09 -0.25 -0.04 6.97 6.63 3g4sR1 HIS 68 HE1 -0.12 -0.00 -0.01 -0.04 7.75 7.56 3g4sR1 LYS 69 H -0.01 0.60 0.28 -0.55 8.42 8.74 3g4sR1 LYS 69 HA 0.02 0.13 0.86 -0.75 4.32 4.57 3g4sR1 LYS 69 HB2 -0.07 -0.00 -0.03 -0.04 1.87 1.73 3g4sR1 LYS 69 HB3 -0.02 -0.07 -0.04 -0.04 1.79 1.62 3g4sR1 LYS 69 HG2 -0.11 0.13 -0.18 -0.04 1.46 1.26 3g4sR1 LYS 69 HG3 -0.29 -0.07 -0.26 -0.04 1.46 0.79 3g4sR1 LYS 69 HD2 0.12 -0.04 -0.06 -0.04 1.69 1.67 3g4sR1 LYS 69 HD3 0.03 0.09 0.01 -0.04 1.68 1.77 3g4sR1 LYS 69 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.82 3g4sR1 LYS 69 HE3 0.09 -0.05 -0.04 -0.04 2.99 2.94 3g4sR1 SER 70 H 0.02 0.15 0.10 -0.55 8.46 8.18 3g4sR1 SER 70 HA 0.00 0.13 0.43 -0.75 4.49 4.30 3g4sR1 SER 70 HB2 0.01 0.03 0.05 -0.04 3.95 4.01 3g4sR1 SER 70 HB3 0.01 -0.01 0.10 -0.04 3.93 4.00 3g4sR1 LYS 71 H 0.03 0.03 -0.12 -0.55 8.42 7.81 3g4sR1 LYS 71 HA 0.03 0.10 0.34 -0.75 4.32 4.04 3g4sR1 LYS 71 HB2 0.05 -0.03 0.03 -0.04 1.87 1.88 3g4sR1 LYS 71 HB3 0.05 0.02 0.10 -0.04 1.79 1.93 3g4sR1 LYS 71 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 3g4sR1 LYS 71 HG3 0.05 -0.06 0.03 -0.04 1.46 1.44 3g4sR1 LYS 71 HD2 0.07 0.27 0.14 -0.04 1.69 2.13 3g4sR1 LYS 71 HD3 0.05 -0.06 0.04 -0.04 1.68 1.67 3g4sR1 LYS 71 HE2 0.03 -0.07 0.01 -0.04 2.99 2.92 3g4sR1 LYS 71 HE3 0.04 -0.01 0.04 -0.04 2.99 3.01 3g4sR1 VAL 72 H 0.01 0.19 -0.64 -0.55 8.24 7.25 3g4sR1 VAL 72 HA 0.05 0.05 0.41 -0.75 4.13 3.89 3g4sR1 VAL 72 HB 0.02 0.22 -0.09 -0.04 2.12 2.22 3g4sR1 VAL 72 HG13 0.17 -0.05 -0.30 -0.04 0.97 0.75 3g4sR1 VAL 72 HG23 0.01 -0.04 -0.29 -0.04 0.95 0.59 3g4sR1 ASP 73 H 0.07 0.19 0.15 -0.55 8.40 8.26 3g4sR1 ASP 73 HA 0.04 0.19 0.96 -0.75 4.63 5.07 3g4sR1 ASP 73 HB2 0.03 0.08 -0.04 -0.04 2.71 2.75 3g4sR1 ASP 73 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 3g4sR1 GLY 74 H 0.04 0.20 0.12 -0.55 8.43 8.25 3g4sR1 GLY 74 HA2 0.07 -0.00 0.33 -0.51 4.01 3.89 3g4sR1 GLY 74 HA3 0.08 0.10 0.43 -0.51 4.01 4.11 3g4sR1 TRP 75 H 0.15 0.20 -0.58 -0.55 7.97 7.19 3g4sR1 TRP 75 HA -0.06 0.08 0.50 -0.75 4.62 4.39 3g4sR1 TRP 75 HB2 -0.04 0.10 -0.31 -0.04 3.23 2.94 3g4sR1 TRP 75 HB3 -0.04 0.03 -0.21 -0.04 3.23 2.96 3g4sR1 TRP 75 HD1 -0.02 0.23 -0.14 -0.04 7.22 7.24 3g4sR1 TRP 75 HE1 0.01 0.40 0.04 -0.04 10.20 10.61 3g4sR1 TRP 75 HE3 -0.04 0.17 0.14 -0.04 7.59 7.82 3g4sR1 TRP 75 HZ2 -0.02 0.08 0.09 -0.04 7.44 7.56 3g4sR1 TRP 75 HZ3 -0.04 -0.00 0.04 -0.04 7.13 7.09 3g4sR1 TRP 75 HH2 -0.03 -0.01 0.05 -0.04 7.19 7.16 3g4sR1 ASP 76 H -1.60 0.07 0.08 -0.55 8.40 6.40 3g4sR1 ASP 76 HA -0.38 0.29 0.98 -0.75 4.63 4.76 3g4sR1 ASP 76 HB2 -1.60 -0.01 0.01 -0.04 2.71 1.06 3g4sR1 ASP 76 HB3 -0.74 0.03 -0.02 -0.04 2.70 1.93 3g4sR1 ALA 77 H -0.75 0.05 0.11 -0.55 8.40 7.26 3g4sR1 ALA 77 HA -0.01 0.16 0.51 -0.75 4.34 4.25 3g4sR1 ALA 77 HB3 0.13 0.04 0.02 -0.04 1.41 1.56 3g4sR1 GLY 78 H -0.08 0.53 0.23 -0.55 8.43 8.56 3g4sR1 GLY 78 HA2 -0.10 -0.04 0.65 -0.51 4.01 4.01 3g4sR1 GLY 78 HA3 -0.12 0.05 0.13 -0.51 4.01 3.56 3g4sR1 ARG 79 H -0.62 0.54 0.25 -0.55 8.46 8.08 3g4sR1 ARG 79 HA -0.58 0.20 0.68 -0.75 4.34 3.87 3g4sR1 ARG 79 HB2 -1.83 -0.02 -0.11 -0.04 1.90 -0.09 3g4sR1 ARG 79 HB3 -0.65 -0.06 -0.05 -0.04 1.80 1.00 3g4sR1 ARG 79 HG2 -0.23 -0.03 0.08 -0.04 1.67 1.45 3g4sR1 ARG 79 HG3 -0.37 0.21 0.05 -0.04 1.67 1.51 3g4sR1 ARG 79 HD2 -0.45 0.00 -0.09 -0.04 3.22 2.64 3g4sR1 ARG 79 HD3 -0.23 -0.06 -0.05 -0.04 3.22 2.84 3g4sR1 TYR 80 H -0.11 0.18 0.03 -0.55 8.29 7.84 3g4sR1 TYR 80 HA -0.09 0.20 0.86 -0.75 4.56 4.78 3g4sR1 TYR 80 HB2 -0.07 -0.05 0.23 -0.04 3.06 3.13 3g4sR1 TYR 80 HB3 -0.07 0.29 0.13 -0.04 2.98 3.29 3g4sR1 TYR 80 HD2 -0.09 0.05 -0.09 -0.04 7.15 6.99 3g4sR1 TYR 80 HE2 -0.06 0.01 -0.40 -0.04 6.85 6.36 3g4sR1 PRO 81 HA 0.04 0.10 0.74 -0.51 4.44 4.81 3g4sR1 PRO 81 HB2 0.12 -0.15 0.10 -0.04 2.28 2.31 3g4sR1 PRO 81 HB3 -0.32 0.06 0.04 -0.04 2.02 1.76 3g4sR1 PRO 81 HG2 0.06 -0.00 0.09 -0.04 2.03 2.14 3g4sR1 PRO 81 HG3 0.16 0.07 0.02 -0.04 2.03 2.23 3g4sR1 PRO 81 HD2 0.02 0.20 0.08 -0.04 3.68 3.93 3g4sR1 PRO 81 HD3 -0.02 0.11 -0.35 -0.04 3.65 3.35 3g4sR1 GLU 82 H 0.07 0.36 0.17 -0.55 8.60 8.65 3g4sR1 GLU 82 HA 0.06 0.11 0.29 -0.75 4.29 3.99 3g4sR1 GLU 82 HB2 0.03 0.00 0.07 -0.04 2.09 2.16 3g4sR1 GLU 82 HB3 0.04 0.22 0.08 -0.04 1.99 2.28 3g4sR1 GLU 82 HG2 0.04 0.06 0.12 -0.04 2.34 2.53 3g4sR1 GLU 82 HG3 0.06 -0.12 -0.03 -0.04 2.34 2.20 3g4sR1 LYS 83 H 0.11 0.10 -0.07 -0.55 8.42 8.00 3g4sR1 LYS 83 HA 0.07 0.17 0.48 -0.75 4.32 4.29 3g4sR1 LYS 83 HB2 0.08 0.06 0.12 -0.04 1.87 2.09 3g4sR1 LYS 83 HB3 0.11 -0.12 0.12 -0.04 1.79 1.86 3g4sR1 LYS 83 HG2 0.06 -0.02 -0.13 -0.04 1.46 1.33 3g4sR1 LYS 83 HG3 0.05 0.06 0.05 -0.04 1.46 1.58 3g4sR1 LYS 83 HD2 0.04 0.01 0.04 -0.04 1.69 1.74 3g4sR1 LYS 83 HD3 0.04 -0.12 0.06 -0.04 1.68 1.62 3g4sR1 LYS 83 HE2 0.03 0.09 0.08 -0.04 2.99 3.15 3g4sR1 LYS 83 HE3 0.03 -0.03 0.03 -0.04 2.99 2.99 3g4sR1 ALA 84 H 0.17 0.10 -0.10 -0.55 8.40 8.02 3g4sR1 ALA 84 HA 0.19 0.09 0.36 -0.75 4.34 4.22 3g4sR1 ALA 84 HB3 0.22 0.02 0.00 -0.04 1.41 1.62 3g4sR1 SER 85 H 0.12 0.29 -0.34 -0.55 8.46 7.98 3g4sR1 SER 85 HA 0.11 0.05 0.33 -0.75 4.49 4.22 3g4sR1 SER 85 HB2 0.06 0.08 0.06 -0.04 3.95 4.10 3g4sR1 SER 85 HB3 0.04 0.02 -0.00 -0.04 3.93 3.95 3g4sR1 LYS 86 H 0.10 0.42 -0.29 -0.55 8.42 8.09 3g4sR1 LYS 86 HA 0.07 0.05 0.37 -0.75 4.32 4.06 3g4sR1 LYS 86 HB2 0.06 0.16 0.17 -0.04 1.87 2.22 3g4sR1 LYS 86 HB3 0.05 -0.04 0.04 -0.04 1.79 1.79 3g4sR1 LYS 86 HG2 0.04 -0.04 0.03 -0.04 1.46 1.44 3g4sR1 LYS 86 HG3 0.05 0.14 0.09 -0.04 1.46 1.71 3g4sR1 LYS 86 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.66 3g4sR1 LYS 86 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 3g4sR1 LYS 86 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 3g4sR1 LYS 86 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 3g4sR1 ALA 87 H 0.13 0.25 -0.42 -0.55 8.40 7.81 3g4sR1 ALA 87 HA 0.03 0.09 0.51 -0.75 4.34 4.21 3g4sR1 ALA 87 HB3 0.06 0.04 0.05 -0.04 1.41 1.51 3g4sR1 PHE 88 H 0.33 0.52 -0.12 -0.55 8.34 8.51 3g4sR1 PHE 88 HA 0.03 0.02 0.33 -0.75 4.62 4.24 3g4sR1 PHE 88 HB2 0.05 0.10 0.14 -0.04 3.15 3.40 3g4sR1 PHE 88 HB3 0.05 0.02 -0.06 -0.04 3.06 3.02 3g4sR1 PHE 88 HD2 0.04 0.15 -0.07 -0.04 7.28 7.36 3g4sR1 PHE 88 HE2 0.02 -0.05 -0.09 -0.04 7.38 7.21 3g4sR1 PHE 88 HZ 0.01 0.08 -0.03 -0.04 7.32 7.34 3g4sR1 LEU 89 H 0.15 0.35 -0.43 -0.55 8.37 7.90 3g4sR1 LEU 89 HA 0.10 0.05 0.43 -0.75 4.35 4.18 3g4sR1 LEU 89 HB2 0.08 0.12 0.12 -0.04 1.64 1.91 3g4sR1 LEU 89 HB3 0.06 -0.03 -0.04 -0.04 1.64 1.59 3g4sR1 LEU 89 HG 0.09 0.09 -0.01 -0.04 1.64 1.77 3g4sR1 LEU 89 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.81 3g4sR1 LEU 89 HD23 0.07 0.01 0.03 -0.04 0.89 0.96 3g4sR1 ASP 90 H 0.04 0.35 -0.35 -0.55 8.40 7.89 3g4sR1 ASP 90 HA 0.02 0.03 0.38 -0.75 4.63 4.30 3g4sR1 ASP 90 HB2 -0.00 0.21 0.18 -0.04 2.71 3.06 3g4sR1 ASP 90 HB3 -0.00 -0.04 0.04 -0.04 2.70 2.66 3g4sR1 LEU 91 H -0.01 0.29 -0.47 -0.55 8.37 7.63 3g4sR1 LEU 91 HA -0.03 0.06 0.41 -0.75 4.35 4.04 3g4sR1 LEU 91 HB2 -0.15 -0.00 -0.02 -0.04 1.64 1.43 3g4sR1 LEU 91 HB3 -0.07 0.25 0.09 -0.04 1.64 1.87 3g4sR1 LEU 91 HG -0.02 -0.01 -0.31 -0.04 1.64 1.27 3g4sR1 LEU 91 HD13 -0.05 -0.01 -0.29 -0.04 0.93 0.53 3g4sR1 LEU 91 HD23 -0.23 0.01 -0.22 -0.04 0.89 0.40 3g4sR1 LEU 92 H 0.05 0.43 -0.19 -0.55 8.37 8.12 3g4sR1 LEU 92 HA 0.04 0.05 0.44 -0.75 4.35 4.12 3g4sR1 LEU 92 HB2 0.07 0.09 0.10 -0.04 1.64 1.86 3g4sR1 LEU 92 HB3 0.06 -0.04 0.05 -0.04 1.64 1.67 3g4sR1 LEU 92 HG 0.13 0.15 -0.01 -0.04 1.64 1.87 3g4sR1 LEU 92 HD13 0.11 0.00 -0.15 -0.04 0.93 0.85 3g4sR1 LEU 92 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 3g4sR1 GLU 93 H 0.03 0.35 -0.39 -0.55 8.60 8.04 3g4sR1 GLU 93 HA 0.03 0.03 0.52 -0.75 4.29 4.11 3g4sR1 GLU 93 HB2 0.03 0.08 0.07 -0.04 2.09 2.22 3g4sR1 GLU 93 HB3 0.02 0.09 0.13 -0.04 1.99 2.19 3g4sR1 GLU 93 HG2 0.01 -0.00 -0.16 -0.04 2.34 2.15 3g4sR1 GLU 93 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 3g4sR1 ASN 94 H 0.01 0.42 -0.18 -0.55 8.53 8.23 3g4sR1 ASN 94 HA 0.00 0.04 0.44 -0.75 4.76 4.49 3g4sR1 ASN 94 HB2 -0.00 0.12 0.19 -0.04 2.88 3.15 3g4sR1 ASN 94 HB3 0.00 0.09 0.15 -0.04 2.79 3.00 3g4sR1 ASN 94 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.03 3g4sR1 ASN 94 HD22 -0.00 -0.00 0.06 -0.04 7.74 7.75 3g4sR1 ALA 95 H 0.01 0.26 -0.45 -0.55 8.40 7.67 3g4sR1 ALA 95 HA 0.00 0.13 0.32 -0.75 4.34 4.04 3g4sR1 ALA 95 HB3 0.01 0.04 -0.03 -0.04 1.41 1.39 3g4sR1 VAL 96 H 0.02 0.43 -0.20 -0.55 8.24 7.94 3g4sR1 VAL 96 HA 0.02 -0.00 0.42 -0.75 4.13 3.81 3g4sR1 VAL 96 HB 0.03 0.13 0.15 -0.04 2.12 2.39 3g4sR1 VAL 96 HG13 0.04 -0.05 -0.05 -0.04 0.97 0.87 3g4sR1 VAL 96 HG23 0.03 0.05 -0.06 -0.04 0.95 0.92 3g4sR1 GLY 97 H 0.02 0.47 -0.29 -0.55 8.43 8.09 3g4sR1 GLY 97 HA2 0.04 -0.00 0.30 -0.51 4.01 3.83 3g4sR1 GLY 97 HA3 0.02 0.12 0.29 -0.51 4.01 3.93 3g4sR1 ASN 98 H 0.02 0.33 -0.42 -0.55 8.53 7.91 3g4sR1 ASN 98 HA 0.04 0.06 0.58 -0.75 4.76 4.69 3g4sR1 ASN 98 HB2 0.00 0.13 0.17 -0.04 2.88 3.14 3g4sR1 ASN 98 HB3 0.02 -0.06 0.09 -0.04 2.79 2.80 3g4sR1 ASN 98 HD21 0.01 -0.12 0.05 -0.04 7.03 6.93 3g4sR1 ASN 98 HD22 0.01 0.12 0.09 -0.04 7.74 7.92 3g4sR1 ALA 99 H 0.03 0.29 -0.28 -0.55 8.40 7.90 3g4sR1 ALA 99 HA 0.06 0.14 0.58 -0.75 4.34 4.37 3g4sR1 ALA 99 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 3g4sR1 ASP 100 H 0.10 0.62 0.05 -0.55 8.40 8.62 3g4sR1 ASP 100 HA 0.12 0.22 0.45 -0.75 4.63 4.68 3g4sR1 ASP 100 HB2 0.08 0.08 0.09 -0.04 2.71 2.92 3g4sR1 ASP 100 HB3 0.07 -0.01 0.07 -0.04 2.70 2.79 3g4sR1 HIS 101 H 0.19 0.20 -0.55 -0.55 8.41 7.70 3g4sR1 HIS 101 HA 0.04 0.06 0.45 -0.75 4.63 4.42 3g4sR1 HIS 101 HB2 0.03 0.14 0.14 -0.04 3.26 3.53 3g4sR1 HIS 101 HB3 0.05 0.11 0.04 -0.04 3.20 3.35 3g4sR1 HIS 101 HD2 0.03 0.01 -0.01 -0.04 6.97 6.95 3g4sR1 HIS 101 HE1 0.01 -0.03 0.03 -0.04 7.75 7.72 3g4sR1 GLN 102 H 0.19 0.25 -0.43 -0.55 8.47 7.93 3g4sR1 GLN 102 HA -0.01 0.12 0.72 -0.75 4.36 4.45 3g4sR1 GLN 102 HB2 0.47 0.09 0.15 -0.04 2.15 2.81 3g4sR1 GLN 102 HB3 0.19 -0.01 0.18 -0.04 2.02 2.34 3g4sR1 GLN 102 HG2 0.11 -0.05 0.05 -0.04 2.40 2.47 3g4sR1 GLN 102 HG3 0.17 0.04 0.03 -0.04 2.39 2.58 3g4sR1 GLN 102 HE21 0.03 -0.11 0.13 -0.04 6.97 6.98 3g4sR1 GLN 102 HE22 0.09 0.23 0.13 -0.04 7.69 8.10 3g4sR1 GLY 103 H 0.05 0.20 -0.46 -0.55 8.43 7.68 3g4sR1 GLY 103 HA2 -0.03 0.03 0.27 -0.51 4.01 3.77 3g4sR1 GLY 103 HA3 -0.12 0.10 0.60 -0.51 4.01 4.09 3g4sR1 PHE 104 H 0.25 0.39 -0.11 -0.55 8.34 8.32 3g4sR1 PHE 104 HA 0.00 0.11 0.41 -0.75 4.62 4.38 3g4sR1 PHE 104 HB2 0.01 -0.03 -0.22 -0.04 3.15 2.87 3g4sR1 PHE 104 HB3 0.01 -0.07 -0.25 -0.04 3.06 2.71 3g4sR1 PHE 104 HD2 0.01 0.01 -0.05 -0.04 7.28 7.21 3g4sR1 PHE 104 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.28 3g4sR1 PHE 104 HZ -0.01 -0.03 -0.39 -0.04 7.32 6.85 3g4sR1 ASP 105 H 0.19 0.22 -0.01 -0.55 8.40 8.25 3g4sR1 ASP 105 HA 0.08 0.13 0.62 -0.75 4.63 4.70 3g4sR1 ASP 105 HB2 0.06 0.10 0.06 -0.04 2.71 2.88 3g4sR1 ASP 105 HB3 0.07 0.00 0.16 -0.04 2.70 2.89 3g4sR1 GLY 106 H 0.08 0.33 -0.03 -0.55 8.43 8.27 3g4sR1 GLY 106 HA2 0.04 0.10 0.29 -0.51 4.01 3.93 3g4sR1 GLY 106 HA3 0.05 0.07 0.33 -0.51 4.01 3.95 3g4sR1 GLU 107 H 0.04 0.16 -0.10 -0.55 8.60 8.15 3g4sR1 GLU 107 HA 0.03 0.04 0.33 -0.75 4.29 3.93 3g4sR1 GLU 107 HB2 0.03 0.05 -0.00 -0.04 2.09 2.13 3g4sR1 GLU 107 HB3 0.03 -0.01 0.14 -0.04 1.99 2.11 3g4sR1 GLU 107 HG2 0.03 0.03 -0.00 -0.04 2.34 2.35 3g4sR1 GLU 107 HG3 0.03 -0.06 0.03 -0.04 2.34 2.30 3g4sR1 ALA 108 H 0.04 0.37 -0.82 -0.55 8.40 7.44 3g4sR1 ALA 108 HA 0.03 0.12 0.87 -0.75 4.34 4.60 3g4sR1 ALA 108 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 3g4sR1 MET 109 H 0.02 0.27 0.05 -0.55 8.47 8.27 3g4sR1 MET 109 HA 0.02 0.24 1.03 -0.75 4.52 5.06 3g4sR1 MET 109 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.15 3g4sR1 MET 109 HB3 -0.03 0.08 -0.13 -0.04 2.03 1.91 3g4sR1 MET 109 HG2 0.06 0.05 -0.18 -0.04 2.63 2.52 3g4sR1 MET 109 HG3 0.06 0.14 -0.19 -0.04 2.56 2.53 3g4sR1 MET 109 HE3 -0.08 -0.01 -0.20 -0.04 2.10 1.77 3g4sR1 THR 110 H 0.01 0.39 0.26 -0.55 8.28 8.39 3g4sR1 THR 110 HA 0.01 0.10 0.53 -0.75 4.39 4.27 3g4sR1 THR 110 HB 0.01 -0.02 -0.17 -0.04 4.32 4.10 3g4sR1 THR 110 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 3g4sR1 ILE 111 H 0.00 0.63 0.16 -0.55 8.25 8.50 3g4sR1 ILE 111 HA 0.02 0.12 0.74 -0.75 4.18 4.30 3g4sR1 ILE 111 HB 0.01 0.04 0.24 -0.04 1.89 2.13 3g4sR1 ILE 111 HG12 0.03 -0.05 -0.06 -0.04 1.49 1.36 3g4sR1 ILE 111 HG13 0.02 0.01 -0.08 -0.04 1.21 1.11 3g4sR1 ILE 111 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 3g4sR1 ILE 111 HD13 0.04 0.03 -0.11 -0.04 0.88 0.79 3g4sR1 LYS 112 H 0.03 0.50 0.36 -0.55 8.42 8.75 3g4sR1 LYS 112 HA 0.04 0.07 0.50 -0.75 4.32 4.17 3g4sR1 LYS 112 HB2 0.01 -0.01 0.03 -0.04 1.87 1.87 3g4sR1 LYS 112 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 3g4sR1 LYS 112 HG2 0.04 -0.02 -0.12 -0.04 1.46 1.32 3g4sR1 LYS 112 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 3g4sR1 LYS 112 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.57 3g4sR1 LYS 112 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.52 3g4sR1 LYS 112 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3g4sR1 LYS 112 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 3g4sR1 HIS 113 H 0.12 0.28 0.16 -0.55 8.41 8.42 3g4sR1 HIS 113 HA 0.03 0.21 0.76 -0.75 4.63 4.88 3g4sR1 HIS 113 HB2 0.04 0.03 -0.29 -0.04 3.26 2.99 3g4sR1 HIS 113 HB3 0.07 -0.10 -0.10 -0.04 3.20 3.02 3g4sR1 HIS 113 HD2 0.03 0.14 0.02 -0.04 6.97 7.12 3g4sR1 HIS 113 HE1 0.12 -0.04 -0.09 -0.04 7.75 7.70 3g4sR1 VAL 114 H -0.43 0.27 -0.03 -0.55 8.24 7.49 3g4sR1 VAL 114 HA -0.02 0.38 0.56 -0.75 4.13 4.30 3g4sR1 VAL 114 HB 0.05 0.09 -0.04 -0.04 2.12 2.17 3g4sR1 VAL 114 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.78 3g4sR1 VAL 114 HG23 0.22 0.00 -0.07 -0.04 0.95 1.07 3g4sR1 ALA 115 H -0.02 0.30 0.20 -0.55 8.40 8.33 3g4sR1 ALA 115 HA -0.06 0.16 0.78 -0.75 4.34 4.46 3g4sR1 ALA 115 HB3 -0.06 0.02 -0.03 -0.04 1.41 1.29 3g4sR1 ALA 116 H -0.01 0.19 0.18 -0.55 8.40 8.21 3g4sR1 ALA 116 HA 0.19 0.24 0.99 -0.75 4.34 5.00 3g4sR1 ALA 116 HB3 0.21 0.01 -0.06 -0.04 1.41 1.53 3g4sR1 HIS 117 H 0.24 0.62 0.37 -0.55 8.41 9.09 3g4sR1 HIS 117 HA 0.09 0.13 0.81 -0.75 4.63 4.90 3g4sR1 HIS 117 HB2 -0.05 -0.03 0.05 -0.04 3.26 3.19 3g4sR1 HIS 117 HB3 -0.05 0.05 -0.04 -0.04 3.20 3.11 3g4sR1 HIS 117 HD2 0.01 0.02 -0.04 -0.04 6.97 6.93 3g4sR1 HIS 117 HE1 0.06 -0.06 -0.16 -0.04 7.75 7.54 3g4sR1 LYS 118 H -0.45 0.18 0.11 -0.55 8.42 7.70 3g4sR1 LYS 118 HA -0.56 0.15 0.81 -0.75 4.32 3.97 3g4sR1 LYS 118 HB2 -2.04 -0.06 0.09 -0.04 1.87 -0.17 3g4sR1 LYS 118 HB3 -0.52 -0.00 0.23 -0.04 1.79 1.46 3g4sR1 LYS 118 HG2 -0.30 0.09 -0.10 -0.04 1.46 1.10 3g4sR1 LYS 118 HG3 -0.50 -0.01 0.00 -0.04 1.46 0.90 3g4sR1 LYS 118 HD2 -0.24 -0.07 -0.01 -0.04 1.69 1.34 3g4sR1 LYS 118 HD3 -0.21 0.00 -0.00 -0.04 1.68 1.43 3g4sR1 LYS 118 HE2 -0.12 0.05 -0.16 -0.04 2.99 2.72 3g4sR1 LYS 118 HE3 -0.10 -0.05 -0.04 -0.04 2.99 2.76 3g4sR1 VAL 119 H -0.16 0.37 0.23 -0.55 8.24 8.13 3g4sR1 VAL 119 HA -0.09 0.10 0.67 -0.75 4.13 4.05 3g4sR1 VAL 119 HB -0.08 -0.03 0.04 -0.04 2.12 2.01 3g4sR1 VAL 119 HG13 -0.06 0.01 0.01 -0.04 0.97 0.89 3g4sR1 VAL 119 HG23 -0.07 -0.01 -0.15 -0.04 0.95 0.69 3g4sR1 GLY 120 H -0.12 0.27 -0.24 -0.55 8.43 7.79 3g4sR1 GLY 120 HA2 -0.07 -0.01 0.30 -0.51 4.01 3.72 3g4sR1 GLY 120 HA3 -0.06 0.11 0.40 -0.51 4.01 3.96 3g4sR1 GLU 121 H -0.04 0.20 0.22 -0.55 8.60 8.43 3g4sR1 GLU 121 HA -0.05 0.13 1.00 -0.75 4.29 4.61 3g4sR1 GLU 121 HB2 -0.03 -0.05 -0.08 -0.04 2.09 1.89 3g4sR1 GLU 121 HB3 -0.03 0.05 -0.10 -0.04 1.99 1.87 3g4sR1 GLU 121 HG2 -0.06 0.02 -0.20 -0.04 2.34 2.06 3g4sR1 GLU 121 HG3 -0.06 -0.08 -0.27 -0.04 2.34 1.89 3g4sR1 GLN 122 H -0.03 0.82 0.31 -0.55 8.47 9.02 3g4sR1 GLN 122 HA -0.01 0.12 0.83 -0.75 4.36 4.55 3g4sR1 GLN 122 HB2 -0.01 0.02 0.05 -0.04 2.15 2.16 3g4sR1 GLN 122 HB3 -0.00 -0.05 0.19 -0.04 2.02 2.11 3g4sR1 GLN 122 HG2 0.01 0.12 -0.07 -0.04 2.40 2.43 3g4sR1 GLN 122 HG3 -0.00 -0.01 0.09 -0.04 2.39 2.43 3g4sR1 GLN 122 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 3g4sR1 GLN 122 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.62 3g4sR1 GLN 123 H 0.00 0.16 0.09 -0.55 8.47 8.18 3g4sR1 GLN 123 HA 0.02 0.01 0.62 -0.75 4.36 4.25 3g4sR1 GLN 123 HB2 0.01 0.01 0.10 -0.04 2.15 2.24 3g4sR1 GLN 123 HB3 0.03 0.07 0.02 -0.04 2.02 2.09 3g4sR1 GLN 123 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 3g4sR1 GLN 123 HG3 0.00 -0.00 -0.09 -0.04 2.39 2.26 3g4sR1 GLN 123 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 3g4sR1 GLN 123 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 3g4sR1 GLY 124 H 0.07 0.14 0.13 -0.55 8.43 8.23 3g4sR1 GLY 124 HA2 0.07 0.13 0.56 -0.51 4.01 4.26 3g4sR1 GLY 124 HA3 0.15 0.25 0.37 -0.51 4.01 4.26 3g4sR1 ARG 125 H 0.08 0.34 0.16 -0.55 8.46 8.49 3g4sR1 ARG 125 HA 0.11 0.06 0.62 -0.75 4.34 4.37 3g4sR1 ARG 125 HB2 0.04 -0.04 -0.34 -0.04 1.90 1.52 3g4sR1 ARG 125 HB3 0.01 0.02 -0.08 -0.04 1.80 1.71 3g4sR1 ARG 125 HG2 0.01 -0.00 -0.17 -0.04 1.67 1.47 3g4sR1 ARG 125 HG3 0.03 0.03 -0.24 -0.04 1.67 1.45 3g4sR1 ARG 125 HD2 0.05 0.02 -0.08 -0.04 3.22 3.16 3g4sR1 ARG 125 HD3 0.03 -0.01 -0.14 -0.04 3.22 3.06 3g4sR1 LYS 126 H 0.04 0.71 0.18 -0.55 8.42 8.80 3g4sR1 LYS 126 HA -0.27 0.23 0.96 -0.75 4.32 4.48 3g4sR1 LYS 126 HB2 -0.93 -0.02 -0.05 -0.04 1.87 0.83 3g4sR1 LYS 126 HB3 -0.12 0.06 0.06 -0.04 1.79 1.76 3g4sR1 LYS 126 HG2 -0.94 -0.05 -0.07 -0.04 1.46 0.36 3g4sR1 LYS 126 HG3 -0.34 0.01 -0.40 -0.04 1.46 0.70 3g4sR1 LYS 126 HD2 -0.46 0.02 -0.03 -0.04 1.69 1.17 3g4sR1 LYS 126 HD3 -0.49 0.06 0.07 -0.04 1.68 1.28 3g4sR1 LYS 126 HE2 -1.86 -0.01 -0.01 -0.04 2.99 1.06 3g4sR1 LYS 126 HE3 -1.48 -0.04 -0.02 -0.04 2.99 1.41 3g4sR1 PRO 127 HA -0.05 0.08 0.68 -0.51 4.44 4.64 3g4sR1 PRO 127 HB2 -0.09 -0.02 0.19 -0.04 2.28 2.33 3g4sR1 PRO 127 HB3 -0.05 0.05 0.09 -0.04 2.02 2.06 3g4sR1 PRO 127 HG2 -0.08 0.02 0.07 -0.04 2.03 2.01 3g4sR1 PRO 127 HG3 -0.06 0.03 -0.01 -0.04 2.03 1.94 3g4sR1 PRO 127 HD2 -0.18 0.08 0.23 -0.04 3.68 3.77 3g4sR1 PRO 127 HD3 -0.14 0.25 0.18 -0.04 3.65 3.90 3g4sR1 ARG 128 H -0.04 0.36 0.46 -0.55 8.46 8.70 3g4sR1 ARG 128 HA -0.05 0.09 0.74 -0.75 4.34 4.36 3g4sR1 ARG 128 HB2 -0.00 0.07 -0.09 -0.04 1.90 1.83 3g4sR1 ARG 128 HB3 -0.00 -0.11 0.12 -0.04 1.80 1.76 3g4sR1 ARG 128 HG2 -0.03 0.17 -0.01 -0.04 1.67 1.77 3g4sR1 ARG 128 HG3 0.02 -0.07 -0.03 -0.04 1.67 1.55 3g4sR1 ARG 128 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.15 3g4sR1 ARG 128 HD3 0.01 0.02 -0.08 -0.04 3.22 3.13 3g4sR1 ALA 129 H -0.01 0.06 0.13 -0.55 8.40 8.03 3g4sR1 ALA 129 HA -0.02 0.08 0.38 -0.75 4.34 4.03 3g4sR1 ALA 129 HB3 -0.01 0.00 0.12 -0.04 1.41 1.49 3g4sR1 MET 130 H -0.01 0.12 0.16 -0.55 8.47 8.20 3g4sR1 MET 130 HA -0.00 0.02 0.33 -0.75 4.52 4.12 3g4sR1 MET 130 HB2 0.00 0.13 -0.02 -0.04 2.15 2.22 3g4sR1 MET 130 HB3 -0.00 0.02 0.17 -0.04 2.03 2.18 3g4sR1 MET 130 HG2 0.00 -0.06 -0.27 -0.04 2.63 2.26 3g4sR1 MET 130 HG3 0.00 0.03 -0.04 -0.04 2.56 2.51 3g4sR1 MET 130 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 3g4sR1 GLY 131 H -0.01 0.11 -0.24 -0.55 8.43 7.75 3g4sR1 GLY 131 HA2 -0.01 0.01 0.24 -0.51 4.01 3.74 3g4sR1 GLY 131 HA3 -0.01 0.06 0.52 -0.51 4.01 4.07 3g4sR1 ARG 132 H -0.01 0.33 -0.14 -0.55 8.46 8.09 3g4sR1 ARG 132 HA -0.00 0.12 0.75 -0.75 4.34 4.45 3g4sR1 ARG 132 HB2 0.00 0.03 -0.18 -0.04 1.90 1.71 3g4sR1 ARG 132 HB3 0.00 0.21 -0.06 -0.04 1.80 1.91 3g4sR1 ARG 132 HG2 0.01 -0.02 -0.09 -0.04 1.67 1.54 3g4sR1 ARG 132 HG3 0.01 -0.01 -0.04 -0.04 1.67 1.59 3g4sR1 ARG 132 HD2 0.01 0.02 -0.11 -0.04 3.22 3.10 3g4sR1 ARG 132 HD3 0.01 -0.07 -0.23 -0.04 3.22 2.89 3g4sR1 ALA 133 H 0.01 0.27 0.16 -0.55 8.40 8.29 3g4sR1 ALA 133 HA -0.01 0.11 0.95 -0.75 4.34 4.64 3g4sR1 ALA 133 HB3 -0.00 0.01 -0.10 -0.04 1.41 1.27 3g4sR1 SER 134 H 0.03 0.51 0.28 -0.55 8.46 8.73 3g4sR1 SER 134 HA 0.05 0.15 0.93 -0.75 4.49 4.87 3g4sR1 SER 134 HB2 0.09 0.00 0.10 -0.04 3.95 4.10 3g4sR1 SER 134 HB3 0.06 -0.00 -0.03 -0.04 3.93 3.91 3g4sR1 ALA 135 H 0.08 0.10 0.16 -0.55 8.40 8.19 3g4sR1 ALA 135 HA 0.12 0.15 0.44 -0.75 4.34 4.30 3g4sR1 ALA 135 HB3 0.06 -0.00 0.11 -0.04 1.41 1.54 3g4sR1 TRP 136 H 0.23 0.34 -0.28 -0.55 7.97 7.71 3g4sR1 TRP 136 HA 0.00 0.14 0.61 -0.75 4.62 4.61 3g4sR1 TRP 136 HB2 0.00 0.02 -0.24 -0.04 3.23 2.98 3g4sR1 TRP 136 HB3 0.00 -0.08 -0.03 -0.04 3.23 3.08 3g4sR1 TRP 136 HD1 0.00 -0.02 -0.05 -0.04 7.22 7.11 3g4sR1 TRP 136 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.12 3g4sR1 TRP 136 HE3 0.01 0.11 -0.02 -0.04 7.59 7.64 3g4sR1 TRP 136 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 3g4sR1 TRP 136 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.07 3g4sR1 TRP 136 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.13 3g4sR1 ASN 137 H -0.05 0.13 -0.07 -0.55 8.53 7.99 3g4sR1 ASN 137 HA 0.01 0.27 0.88 -0.75 4.76 5.17 3g4sR1 ASN 137 HB2 -0.04 -0.01 -0.05 -0.04 2.88 2.73 3g4sR1 ASN 137 HB3 -0.02 0.06 -0.05 -0.04 2.79 2.73 3g4sR1 ASN 137 HD21 0.02 0.02 -0.02 -0.04 7.03 7.00 3g4sR1 ASN 137 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.65 3g4sR1 SER 138 H -0.03 0.62 0.28 -0.55 8.46 8.80 3g4sR1 SER 138 HA -0.08 0.16 0.82 -0.75 4.49 4.64 3g4sR1 SER 138 HB2 -0.02 -0.06 0.07 -0.04 3.95 3.91 3g4sR1 SER 138 HB3 -0.03 0.02 0.03 -0.04 3.93 3.92 3g4sR1 PRO 139 HA -0.07 0.12 0.79 -0.51 4.44 4.78 3g4sR1 PRO 139 HB2 -0.03 0.15 0.19 -0.04 2.28 2.55 3g4sR1 PRO 139 HB3 -0.06 0.01 0.08 -0.04 2.02 2.01 3g4sR1 PRO 139 HG2 -0.06 -0.13 0.09 -0.04 2.03 1.90 3g4sR1 PRO 139 HG3 -0.06 0.05 -0.05 -0.04 2.03 1.93 3g4sR1 PRO 139 HD2 -0.07 0.11 0.15 -0.04 3.68 3.84 3g4sR1 PRO 139 HD3 -0.09 0.22 0.15 -0.04 3.65 3.89 3g4sR1 GLN 140 H -0.08 0.62 0.24 -0.55 8.47 8.71 3g4sR1 GLN 140 HA -0.04 0.17 0.49 -0.75 4.36 4.23 3g4sR1 GLN 140 HB2 -0.06 0.23 -0.11 -0.04 2.15 2.17 3g4sR1 GLN 140 HB3 -0.05 -0.07 -0.09 -0.04 2.02 1.76 3g4sR1 GLN 140 HG2 -0.03 0.05 -0.17 -0.04 2.40 2.21 3g4sR1 GLN 140 HG3 -0.04 -0.12 -0.29 -0.04 2.39 1.90 3g4sR1 GLN 140 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.85 3g4sR1 GLN 140 HE22 -0.03 0.04 -0.04 -0.04 7.69 7.63 3g4sR1 VAL 141 H -0.03 0.78 0.13 -0.55 8.24 8.57 3g4sR1 VAL 141 HA -0.08 0.17 1.11 -0.75 4.13 4.57 3g4sR1 VAL 141 HB 0.02 -0.04 -0.08 -0.04 2.12 1.98 3g4sR1 VAL 141 HG13 0.12 0.03 -0.10 -0.04 0.97 0.97 3g4sR1 VAL 141 HG23 0.03 0.01 -0.31 -0.04 0.95 0.64 3g4sR1 ASP 142 H -0.01 0.55 0.38 -0.55 8.40 8.78 3g4sR1 ASP 142 HA -0.06 0.22 0.78 -0.75 4.63 4.81 3g4sR1 ASP 142 HB2 -0.05 -0.00 0.14 -0.04 2.71 2.75 3g4sR1 ASP 142 HB3 -0.10 0.03 0.03 -0.04 2.70 2.62 3g4sR1 VAL 143 H -0.09 0.38 0.27 -0.55 8.24 8.25 3g4sR1 VAL 143 HA 0.06 0.26 0.78 -0.75 4.13 4.47 3g4sR1 VAL 143 HB -0.00 -0.00 0.03 -0.04 2.12 2.10 3g4sR1 VAL 143 HG13 -0.42 -0.03 -0.15 -0.04 0.97 0.32 3g4sR1 VAL 143 HG23 -0.07 0.03 -0.19 -0.04 0.95 0.69 3g4sR1 GLU 144 H 0.05 0.34 0.25 -0.55 8.60 8.69 3g4sR1 GLU 144 HA -0.03 0.22 0.99 -0.75 4.29 4.71 3g4sR1 GLU 144 HB2 0.19 0.03 0.06 -0.04 2.09 2.32 3g4sR1 GLU 144 HB3 -0.19 0.01 0.02 -0.04 1.99 1.78 3g4sR1 GLU 144 HG2 0.14 0.12 0.13 -0.04 2.34 2.69 3g4sR1 GLU 144 HG3 0.19 -0.08 -0.09 -0.04 2.34 2.32 3g4sR1 LEU 145 H 0.24 0.53 0.30 -0.55 8.37 8.90 3g4sR1 LEU 145 HA 0.11 0.34 0.68 -0.75 4.35 4.73 3g4sR1 LEU 145 HB2 0.04 0.00 -0.32 -0.04 1.64 1.33 3g4sR1 LEU 145 HB3 0.06 -0.07 -0.07 -0.04 1.64 1.53 3g4sR1 LEU 145 HG 0.05 0.02 -0.15 -0.04 1.64 1.52 3g4sR1 LEU 145 HD13 0.08 0.04 0.02 -0.04 0.93 1.03 3g4sR1 LEU 145 HD23 0.04 -0.02 -0.21 -0.04 0.89 0.65 3g4sR1 ILE 146 H 0.10 0.47 0.27 -0.55 8.25 8.54 3g4sR1 ILE 146 HA -0.02 0.27 1.00 -0.75 4.18 4.67 3g4sR1 ILE 146 HB 0.09 -0.11 0.10 -0.04 1.89 1.93 3g4sR1 ILE 146 HG12 -0.11 0.05 -0.09 -0.04 1.49 1.29 3g4sR1 ILE 146 HG13 0.15 -0.10 -0.45 -0.04 1.21 0.77 3g4sR1 ILE 146 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.66 3g4sR1 ILE 146 HD13 0.02 0.01 -0.19 -0.04 0.88 0.68 3g4sR1 LEU 147 H -0.08 0.85 0.35 -0.55 8.37 8.94 3g4sR1 LEU 147 HA -0.03 0.26 1.07 -0.75 4.35 4.89 3g4sR1 LEU 147 HB2 -0.15 -0.02 0.11 -0.04 1.64 1.54 3g4sR1 LEU 147 HB3 -0.09 0.02 -0.10 -0.04 1.64 1.44 3g4sR1 LEU 147 HG -0.03 -0.02 -0.22 -0.04 1.64 1.33 3g4sR1 LEU 147 HD13 -0.04 0.01 -0.18 -0.04 0.93 0.68 3g4sR1 LEU 147 HD23 0.00 0.02 -0.18 -0.04 0.89 0.69 3g4sR1 GLU 148 H -0.03 0.63 0.30 -0.55 8.60 8.96 3g4sR1 GLU 148 HA -0.06 0.34 1.09 -0.75 4.29 4.90 3g4sR1 GLU 148 HB2 -0.01 -0.11 -0.04 -0.04 2.09 1.88 3g4sR1 GLU 148 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.90 3g4sR1 GLU 148 HG2 0.01 0.21 0.05 -0.04 2.34 2.57 3g4sR1 GLU 148 HG3 -0.00 0.00 0.07 -0.04 2.34 2.36 3g4sR1 GLU 149 H 0.04 0.46 0.31 -0.55 8.60 8.87 3g4sR1 GLU 149 HA 0.09 0.07 0.56 -0.75 4.29 4.25 3g4sR1 GLU 149 HB2 0.22 0.10 0.25 -0.04 2.09 2.62 3g4sR1 GLU 149 HB3 0.10 -0.03 0.13 -0.04 1.99 2.15 3g4sR1 GLU 149 HG2 0.12 0.04 0.06 -0.04 2.34 2.52 3g4sR1 GLU 149 HG3 0.36 -0.06 0.02 -0.04 2.34 2.62 3g4sR1 PRO 150 HA 0.02 0.14 0.39 -0.51 4.44 4.48 3g4sR1 PRO 150 HB2 0.02 0.01 0.13 -0.04 2.28 2.40 3g4sR1 PRO 150 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 3g4sR1 PRO 150 HG2 0.03 0.17 0.21 -0.04 2.03 2.40 3g4sR1 PRO 150 HG3 0.02 -0.05 0.15 -0.04 2.03 2.11 3g4sR1 PRO 150 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 3g4sR1 PRO 150 HD3 0.05 0.16 0.42 -0.04 3.65 4.24