============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 12.366 132.194 129.386 -99.200 -91.000 TYR 54 0.840 32.620 120.802 135.140 -99.200 -91.000 TYR 66 0.840 36.642 125.479 125.128 -99.200 -91.000 PHE 67 1.000 31.563 132.349 128.522 -99.200 -91.000 TYR 68 0.840 33.004 124.956 130.917 -99.200 -91.000 PHE 76 1.000 21.252 122.093 134.635 -99.200 -91.000 HIS 86 0.900 25.983 124.478 119.628 -99.200 -91.000 PHE 95 1.000 21.668 127.476 124.333 -99.200 -91.000 TYR 101 0.840 15.592 132.401 134.788 -99.200 -91.000 TYR 106 0.840 9.915 132.048 136.545 -99.200 -91.000 PHE 126 1.000 26.040 114.456 147.090 -99.200 -91.000 TRP 142 1.040 25.515 130.181 145.028 -99.200 -91.000 TRP6 142 1.020 27.174 130.841 143.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g4sJ1 ALA 4 HA 0.03 -0.15 0.21 -0.75 4.34 3.68 3g4sJ1 ALA 4 HB3 0.03 -0.01 0.04 -0.04 1.41 1.42 3g4sJ1 GLU 5 H 0.07 0.02 0.03 -0.55 8.60 8.18 3g4sJ1 GLU 5 HA 0.16 -0.09 0.38 -0.75 4.29 3.98 3g4sJ1 GLU 5 HB2 0.07 0.10 -0.18 -0.04 2.09 2.05 3g4sJ1 GLU 5 HB3 0.08 -0.02 -0.10 -0.04 1.99 1.91 3g4sJ1 GLU 5 HG2 0.07 -0.01 0.02 -0.04 2.34 2.37 3g4sJ1 GLU 5 HG3 0.05 -0.03 -0.05 -0.04 2.34 2.28 3g4sJ1 PHE 6 H 0.27 0.16 0.00 -0.55 8.34 8.22 3g4sJ1 PHE 6 HA 0.07 0.14 0.64 -0.75 4.62 4.71 3g4sJ1 PHE 6 HB2 0.19 0.11 -0.37 -0.04 3.15 3.04 3g4sJ1 PHE 6 HB3 0.27 -0.09 -0.01 -0.04 3.06 3.19 3g4sJ1 PHE 6 HD2 0.22 -0.02 -0.06 -0.04 7.28 7.37 3g4sJ1 PHE 6 HE2 0.08 0.07 -0.09 -0.04 7.38 7.40 3g4sJ1 PHE 6 HZ 0.01 0.01 -0.40 -0.04 7.32 6.91 3g4sJ1 ASP 7 H -0.09 0.21 0.03 -0.55 8.40 8.00 3g4sJ1 ASP 7 HA -0.16 0.05 0.56 -0.75 4.63 4.32 3g4sJ1 ASP 7 HB2 -0.07 -0.02 0.08 -0.04 2.71 2.66 3g4sJ1 ASP 7 HB3 -0.14 0.03 0.19 -0.04 2.70 2.73 3g4sJ1 ALA 8 H -0.28 0.24 0.18 -0.55 8.40 7.99 3g4sJ1 ALA 8 HA -0.35 0.15 0.65 -0.75 4.34 4.04 3g4sJ1 ALA 8 HB3 -0.13 0.04 -0.07 -0.04 1.41 1.21 3g4sJ1 ASP 9 H -0.13 0.38 0.33 -0.55 8.40 8.44 3g4sJ1 ASP 9 HA -0.09 0.08 0.58 -0.75 4.63 4.45 3g4sJ1 ASP 9 HB2 -0.05 -0.13 0.20 -0.04 2.71 2.69 3g4sJ1 ASP 9 HB3 -0.04 0.00 0.04 -0.04 2.70 2.66 3g4sJ1 VAL 10 H -0.03 0.27 0.08 -0.55 8.24 8.01 3g4sJ1 VAL 10 HA -0.02 0.17 0.77 -0.75 4.13 4.29 3g4sJ1 VAL 10 HB 0.02 -0.04 -0.03 -0.04 2.12 2.02 3g4sJ1 VAL 10 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 3g4sJ1 VAL 10 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 3g4sJ1 ILE 11 H 0.00 0.25 0.14 -0.55 8.25 8.09 3g4sJ1 ILE 11 HA 0.09 0.25 0.83 -0.75 4.18 4.60 3g4sJ1 ILE 11 HB 0.02 -0.03 0.08 -0.04 1.89 1.92 3g4sJ1 ILE 11 HG12 0.01 0.05 -0.06 -0.04 1.49 1.45 3g4sJ1 ILE 11 HG13 -0.07 0.00 -0.47 -0.04 1.21 0.63 3g4sJ1 ILE 11 HG23 0.16 0.00 -0.11 -0.04 0.93 0.94 3g4sJ1 ILE 11 HD13 -0.21 0.00 -0.08 -0.04 0.88 0.56 3g4sJ1 VAL 12 H 0.06 0.64 0.27 -0.55 8.24 8.65 3g4sJ1 VAL 12 HA 0.02 0.23 1.11 -0.75 4.13 4.73 3g4sJ1 VAL 12 HB 0.01 -0.07 -0.02 -0.04 2.12 1.99 3g4sJ1 VAL 12 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 3g4sJ1 VAL 12 HG23 0.04 -0.00 -0.21 -0.04 0.95 0.74 3g4sJ1 ASP 13 H -0.00 0.80 0.14 -0.55 8.40 8.79 3g4sJ1 ASP 13 HA -0.03 0.13 0.79 -0.75 4.63 4.77 3g4sJ1 ASP 13 HB2 -0.00 -0.02 -0.08 -0.04 2.71 2.57 3g4sJ1 ASP 13 HB3 -0.01 0.07 -0.09 -0.04 2.70 2.62 3g4sJ1 ALA 14 H -0.09 0.66 0.28 -0.55 8.40 8.70 3g4sJ1 ALA 14 HA -0.06 0.10 0.55 -0.75 4.34 4.17 3g4sJ1 ALA 14 HB3 -0.24 0.03 -0.07 -0.04 1.41 1.09 3g4sJ1 ARG 15 H -0.04 0.00 -0.20 -0.55 8.46 7.67 3g4sJ1 ARG 15 HA -0.03 0.24 0.39 -0.75 4.34 4.19 3g4sJ1 ARG 15 HB2 -0.02 -0.06 0.12 -0.04 1.90 1.90 3g4sJ1 ARG 15 HB3 -0.02 0.02 0.07 -0.04 1.80 1.83 3g4sJ1 ARG 15 HG2 -0.01 0.04 -0.10 -0.04 1.67 1.56 3g4sJ1 ARG 15 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.66 3g4sJ1 ARG 15 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 3g4sJ1 ARG 15 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 3g4sJ1 ASP 16 H -0.03 0.45 0.34 -0.55 8.40 8.61 3g4sJ1 ASP 16 HA -0.10 -0.01 0.29 -0.75 4.63 4.07 3g4sJ1 ASP 16 HB2 -0.05 0.14 0.03 -0.04 2.71 2.79 3g4sJ1 ASP 16 HB3 -0.11 -0.04 0.20 -0.04 2.70 2.70 3g4sJ1 CYS 17 H -0.02 0.57 -0.12 -0.55 8.50 8.38 3g4sJ1 CYS 17 HA -0.02 0.20 0.90 -0.75 4.58 4.90 3g4sJ1 CYS 17 HB2 0.03 -0.03 -0.02 -0.04 2.97 2.91 3g4sJ1 CYS 17 HB3 0.03 -0.05 -0.19 -0.04 2.97 2.71 3g4sJ1 ILE 18 H -0.01 0.75 0.25 -0.55 8.25 8.70 3g4sJ1 ILE 18 HA 0.01 0.04 0.44 -0.75 4.18 3.91 3g4sJ1 ILE 18 HB 0.01 0.06 0.24 -0.04 1.89 2.15 3g4sJ1 ILE 18 HG12 -0.02 -0.10 -0.01 -0.04 1.49 1.32 3g4sJ1 ILE 18 HG13 -0.03 0.06 0.03 -0.04 1.21 1.22 3g4sJ1 ILE 18 HG23 0.01 -0.07 -0.01 -0.04 0.93 0.81 3g4sJ1 ILE 18 HD13 -0.01 0.03 -0.03 -0.04 0.88 0.83 3g4sJ1 MET 19 H 0.06 0.63 0.50 -0.55 8.47 9.11 3g4sJ1 MET 19 HA 0.21 0.03 0.41 -0.75 4.52 4.42 3g4sJ1 MET 19 HB2 0.08 0.09 0.22 -0.04 2.15 2.50 3g4sJ1 MET 19 HB3 -0.02 -0.08 0.24 -0.04 2.03 2.13 3g4sJ1 MET 19 HG2 -0.30 0.02 -0.26 -0.04 2.63 2.05 3g4sJ1 MET 19 HG3 -0.64 -0.03 -0.02 -0.04 2.56 1.83 3g4sJ1 MET 19 HE3 -0.14 0.01 -0.17 -0.04 2.10 1.76 3g4sJ1 GLY 20 H -0.03 0.12 -0.01 -0.55 8.43 7.97 3g4sJ1 GLY 20 HA2 -0.11 0.10 0.40 -0.51 4.01 3.90 3g4sJ1 GLY 20 HA3 -0.04 0.08 0.33 -0.51 4.01 3.87 3g4sJ1 ARG 21 H 0.01 0.21 -0.14 -0.55 8.46 7.99 3g4sJ1 ARG 21 HA 0.01 0.06 0.31 -0.75 4.34 3.97 3g4sJ1 ARG 21 HB2 0.02 0.17 0.12 -0.04 1.90 2.16 3g4sJ1 ARG 21 HB3 0.02 0.02 -0.03 -0.04 1.80 1.76 3g4sJ1 ARG 21 HG2 0.01 0.01 -0.00 -0.04 1.67 1.64 3g4sJ1 ARG 21 HG3 0.01 -0.11 0.03 -0.04 1.67 1.56 3g4sJ1 ARG 21 HD2 0.01 0.04 0.05 -0.04 3.22 3.27 3g4sJ1 ARG 21 HD3 0.01 0.06 -0.02 -0.04 3.22 3.23 3g4sJ1 VAL 22 H 0.07 0.37 -0.28 -0.55 8.24 7.85 3g4sJ1 VAL 22 HA 0.08 0.05 0.37 -0.75 4.13 3.88 3g4sJ1 VAL 22 HB 0.43 0.08 0.03 -0.04 2.12 2.63 3g4sJ1 VAL 22 HG13 0.12 -0.02 -0.14 -0.04 0.97 0.89 3g4sJ1 VAL 22 HG23 0.13 0.07 -0.25 -0.04 0.95 0.86 3g4sJ1 ALA 23 H 0.05 0.60 -0.02 -0.55 8.40 8.48 3g4sJ1 ALA 23 HA 0.14 -0.02 0.26 -0.75 4.34 3.96 3g4sJ1 ALA 23 HB3 -0.20 0.05 0.03 -0.04 1.41 1.25 3g4sJ1 SER 24 H 0.01 0.46 -0.33 -0.55 8.46 8.06 3g4sJ1 SER 24 HA 0.02 0.07 0.37 -0.75 4.49 4.19 3g4sJ1 SER 24 HB2 -0.00 0.07 0.08 -0.04 3.95 4.06 3g4sJ1 SER 24 HB3 0.01 0.08 0.05 -0.04 3.93 4.04 3g4sJ1 GLN 25 H 0.05 0.43 -0.25 -0.55 8.47 8.14 3g4sJ1 GLN 25 HA 0.03 0.09 0.66 -0.75 4.36 4.38 3g4sJ1 GLN 25 HB2 0.04 0.16 0.18 -0.04 2.15 2.50 3g4sJ1 GLN 25 HB3 0.04 -0.07 -0.01 -0.04 2.02 1.95 3g4sJ1 GLN 25 HG2 0.02 -0.04 0.06 -0.04 2.40 2.40 3g4sJ1 GLN 25 HG3 0.02 0.02 -0.00 -0.04 2.39 2.39 3g4sJ1 GLN 25 HE21 0.02 -0.02 0.02 -0.04 6.97 6.94 3g4sJ1 GLN 25 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 3g4sJ1 VAL 26 H 0.08 0.45 -0.15 -0.55 8.24 8.06 3g4sJ1 VAL 26 HA 0.07 0.00 0.38 -0.75 4.13 3.83 3g4sJ1 VAL 26 HB 0.13 0.13 0.05 -0.04 2.12 2.39 3g4sJ1 VAL 26 HG13 0.12 -0.01 -0.16 -0.04 0.97 0.88 3g4sJ1 VAL 26 HG23 0.11 0.00 -0.13 -0.04 0.95 0.89 3g4sJ1 ALA 27 H 0.06 0.41 -0.17 -0.55 8.40 8.15 3g4sJ1 ALA 27 HA 0.08 0.07 0.36 -0.75 4.34 4.10 3g4sJ1 ALA 27 HB3 0.04 0.06 0.03 -0.04 1.41 1.50 3g4sJ1 GLU 28 H 0.04 0.32 -0.26 -0.55 8.60 8.15 3g4sJ1 GLU 28 HA 0.03 0.05 0.39 -0.75 4.29 4.00 3g4sJ1 GLU 28 HB2 0.02 0.10 0.18 -0.04 2.09 2.35 3g4sJ1 GLU 28 HB3 0.03 0.08 0.19 -0.04 1.99 2.24 3g4sJ1 GLU 28 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 3g4sJ1 GLU 28 HG3 0.02 -0.02 -0.19 -0.04 2.34 2.11 3g4sJ1 GLN 29 H 0.04 0.40 -0.29 -0.55 8.47 8.07 3g4sJ1 GLN 29 HA 0.02 0.02 0.32 -0.75 4.36 3.97 3g4sJ1 GLN 29 HB2 0.04 0.11 0.11 -0.04 2.15 2.37 3g4sJ1 GLN 29 HB3 0.03 -0.08 -0.02 -0.04 2.02 1.91 3g4sJ1 GLN 29 HG2 0.02 -0.04 -0.00 -0.04 2.40 2.34 3g4sJ1 GLN 29 HG3 0.03 0.09 0.05 -0.04 2.39 2.52 3g4sJ1 GLN 29 HE21 0.02 -0.09 -0.07 -0.04 6.97 6.80 3g4sJ1 GLN 29 HE22 0.02 0.04 -0.02 -0.04 7.69 7.69 3g4sJ1 ALA 30 H 0.05 0.36 -0.37 -0.55 8.40 7.90 3g4sJ1 ALA 30 HA 0.05 0.26 0.58 -0.75 4.34 4.47 3g4sJ1 ALA 30 HB3 0.08 0.07 0.08 -0.04 1.41 1.61 3g4sJ1 LEU 31 H 0.04 0.40 -0.26 -0.55 8.37 8.00 3g4sJ1 LEU 31 HA 0.04 0.06 0.45 -0.75 4.35 4.14 3g4sJ1 LEU 31 HB2 0.03 0.18 0.10 -0.04 1.64 1.91 3g4sJ1 LEU 31 HB3 0.03 -0.09 0.07 -0.04 1.64 1.61 3g4sJ1 LEU 31 HG 0.05 0.18 0.05 -0.04 1.64 1.88 3g4sJ1 LEU 31 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 3g4sJ1 LEU 31 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 3g4sJ1 ASP 32 H 0.02 0.20 -0.35 -0.55 8.40 7.72 3g4sJ1 ASP 32 HA 0.01 0.05 0.57 -0.75 4.63 4.50 3g4sJ1 ASP 32 HB2 0.02 0.09 0.09 -0.04 2.71 2.86 3g4sJ1 ASP 32 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.60 3g4sJ1 GLY 33 H 0.02 0.18 -0.38 -0.55 8.43 7.70 3g4sJ1 GLY 33 HA2 0.02 0.08 0.22 -0.51 4.01 3.82 3g4sJ1 GLY 33 HA3 0.01 0.10 0.75 -0.51 4.01 4.35 3g4sJ1 GLU 34 H 0.02 0.38 0.26 -0.55 8.60 8.71 3g4sJ1 GLU 34 HA -0.01 0.13 0.90 -0.75 4.29 4.55 3g4sJ1 GLU 34 HB2 0.02 0.03 -0.10 -0.04 2.09 1.99 3g4sJ1 GLU 34 HB3 -0.00 -0.13 -0.06 -0.04 1.99 1.76 3g4sJ1 GLU 34 HG2 0.00 0.02 -0.32 -0.04 2.34 2.00 3g4sJ1 GLU 34 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.24 3g4sJ1 THR 35 H -0.05 0.06 0.16 -0.55 8.28 7.91 3g4sJ1 THR 35 HA -0.02 0.52 0.89 -0.75 4.39 5.03 3g4sJ1 THR 35 HB -0.20 -0.32 0.39 -0.04 4.32 4.16 3g4sJ1 THR 35 HG23 -0.44 0.04 -0.06 -0.04 1.22 0.73 3g4sJ1 VAL 36 H 0.06 0.45 0.15 -0.55 8.24 8.35 3g4sJ1 VAL 36 HA 0.05 0.13 0.71 -0.75 4.13 4.27 3g4sJ1 VAL 36 HB 0.09 0.04 0.04 -0.04 2.12 2.25 3g4sJ1 VAL 36 HG13 0.07 -0.05 -0.15 -0.04 0.97 0.80 3g4sJ1 VAL 36 HG23 0.05 0.05 -0.12 -0.04 0.95 0.90 3g4sJ1 ALA 37 H 0.12 0.23 0.09 -0.55 8.40 8.29 3g4sJ1 ALA 37 HA 0.31 0.26 0.86 -0.75 4.34 5.01 3g4sJ1 ALA 37 HB3 0.47 0.01 0.04 -0.04 1.41 1.89 3g4sJ1 VAL 38 H 0.08 0.34 0.10 -0.55 8.24 8.21 3g4sJ1 VAL 38 HA -0.02 0.10 0.82 -0.75 4.13 4.28 3g4sJ1 VAL 38 HB -0.17 -0.05 0.10 -0.04 2.12 1.96 3g4sJ1 VAL 38 HG13 -0.66 -0.01 -0.17 -0.04 0.97 0.09 3g4sJ1 VAL 38 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 3g4sJ1 VAL 39 H -0.03 0.86 0.46 -0.55 8.24 8.98 3g4sJ1 VAL 39 HA 0.01 0.14 0.93 -0.75 4.13 4.45 3g4sJ1 VAL 39 HB 0.04 0.10 0.10 -0.04 2.12 2.32 3g4sJ1 VAL 39 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.85 3g4sJ1 VAL 39 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 3g4sJ1 ASN 40 H -0.05 0.59 0.37 -0.55 8.53 8.89 3g4sJ1 ASN 40 HA -0.07 -0.25 0.56 -0.75 4.76 4.25 3g4sJ1 ASN 40 HB2 -0.05 0.07 0.10 -0.04 2.88 2.95 3g4sJ1 ASN 40 HB3 -0.05 -0.08 0.26 -0.04 2.79 2.88 3g4sJ1 ASN 40 HD21 -0.01 0.07 -0.06 -0.04 7.03 6.99 3g4sJ1 ASN 40 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 3g4sJ1 ALA 41 H -0.15 0.44 0.18 -0.55 8.40 8.33 3g4sJ1 ALA 41 HA -0.26 0.15 0.36 -0.75 4.34 3.83 3g4sJ1 ALA 41 HB3 -0.20 0.05 -0.09 -0.04 1.41 1.13 3g4sJ1 GLU 42 H -0.23 0.01 -0.12 -0.55 8.60 7.72 3g4sJ1 GLU 42 HA -0.49 0.05 0.39 -0.75 4.29 3.48 3g4sJ1 GLU 42 HB2 -0.98 0.01 0.09 -0.04 2.09 1.17 3g4sJ1 GLU 42 HB3 -0.73 -0.01 0.09 -0.04 1.99 1.30 3g4sJ1 GLU 42 HG2 -0.08 0.05 -0.02 -0.04 2.34 2.25 3g4sJ1 GLU 42 HG3 0.04 0.10 -0.01 -0.04 2.34 2.44 3g4sJ1 ARG 43 H -0.11 0.05 -0.38 -0.55 8.46 7.47 3g4sJ1 ARG 43 HA -0.01 0.09 0.39 -0.75 4.34 4.05 3g4sJ1 ARG 43 HB2 -0.04 0.07 0.10 -0.04 1.90 1.99 3g4sJ1 ARG 43 HB3 -0.01 -0.02 0.21 -0.04 1.80 1.94 3g4sJ1 ARG 43 HG2 0.03 0.05 0.01 -0.04 1.67 1.72 3g4sJ1 ARG 43 HG3 0.00 -0.12 -0.02 -0.04 1.67 1.49 3g4sJ1 ARG 43 HD2 -0.00 -0.04 0.06 -0.04 3.22 3.19 3g4sJ1 ARG 43 HD3 0.01 0.03 0.05 -0.04 3.22 3.27 3g4sJ1 ALA 44 H -0.07 0.23 -0.77 -0.55 8.40 7.24 3g4sJ1 ALA 44 HA -0.01 0.33 0.65 -0.75 4.34 4.56 3g4sJ1 ALA 44 HB3 0.06 -0.02 0.16 -0.04 1.41 1.57 3g4sJ1 VAL 45 H 0.06 0.37 0.32 -0.55 8.24 8.44 3g4sJ1 VAL 45 HA 0.05 0.27 0.98 -0.75 4.13 4.68 3g4sJ1 VAL 45 HB -0.05 -0.02 -0.39 -0.04 2.12 1.61 3g4sJ1 VAL 45 HG13 -0.09 0.02 -0.49 -0.04 0.97 0.37 3g4sJ1 VAL 45 HG23 -0.05 -0.01 -0.08 -0.04 0.95 0.76 3g4sJ1 ILE 46 H 0.08 0.50 0.24 -0.55 8.25 8.53 3g4sJ1 ILE 46 HA 0.03 0.00 0.78 -0.75 4.18 4.23 3g4sJ1 ILE 46 HB 0.01 0.02 -0.04 -0.04 1.89 1.83 3g4sJ1 ILE 46 HG12 0.02 0.06 -0.27 -0.04 1.49 1.26 3g4sJ1 ILE 46 HG13 0.03 -0.03 0.04 -0.04 1.21 1.21 3g4sJ1 ILE 46 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 3g4sJ1 ILE 46 HD13 0.04 0.01 -0.05 -0.04 0.88 0.83 3g4sJ1 THR 47 H 0.04 0.10 0.13 -0.55 8.28 8.01 3g4sJ1 THR 47 HA 0.14 0.08 0.68 -0.75 4.39 4.54 3g4sJ1 THR 47 HB 0.04 0.02 -0.02 -0.04 4.32 4.32 3g4sJ1 THR 47 HG23 0.07 0.01 0.07 -0.04 1.22 1.33 3g4sJ1 GLY 48 H 0.09 0.44 0.12 -0.55 8.43 8.55 3g4sJ1 GLY 48 HA2 0.04 0.00 0.32 -0.51 4.01 3.86 3g4sJ1 GLY 48 HA3 0.04 0.21 0.74 -0.51 4.01 4.49 3g4sJ1 ARG 49 H 0.02 0.15 0.10 -0.55 8.46 8.17 3g4sJ1 ARG 49 HA -0.01 0.05 0.42 -0.75 4.34 4.04 3g4sJ1 ARG 49 HB2 0.00 0.09 0.15 -0.04 1.90 2.10 3g4sJ1 ARG 49 HB3 0.01 -0.00 0.16 -0.04 1.80 1.92 3g4sJ1 ARG 49 HG2 -0.00 -0.29 -0.10 -0.04 1.67 1.23 3g4sJ1 ARG 49 HG3 -0.01 0.07 0.07 -0.04 1.67 1.76 3g4sJ1 ARG 49 HD2 -0.00 0.08 0.03 -0.04 3.22 3.29 3g4sJ1 ARG 49 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 3g4sJ1 GLU 50 H -0.02 0.20 0.21 -0.55 8.60 8.44 3g4sJ1 GLU 50 HA -0.02 0.11 0.35 -0.75 4.29 3.98 3g4sJ1 GLU 50 HB2 -0.05 0.13 0.17 -0.04 2.09 2.30 3g4sJ1 GLU 50 HB3 -0.03 -0.04 0.17 -0.04 1.99 2.05 3g4sJ1 GLU 50 HG2 -0.02 0.02 -0.14 -0.04 2.34 2.17 3g4sJ1 GLU 50 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 3g4sJ1 GLU 51 H -0.01 0.08 -0.13 -0.55 8.60 8.00 3g4sJ1 GLU 51 HA 0.00 0.13 0.34 -0.75 4.29 4.01 3g4sJ1 GLU 51 HB2 -0.00 -0.05 0.07 -0.04 2.09 2.07 3g4sJ1 GLU 51 HB3 0.00 0.08 0.01 -0.04 1.99 2.04 3g4sJ1 GLU 51 HG2 -0.00 0.06 0.03 -0.04 2.34 2.39 3g4sJ1 GLU 51 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 3g4sJ1 GLN 52 H 0.01 0.16 -0.33 -0.55 8.47 7.77 3g4sJ1 GLN 52 HA 0.02 0.14 0.62 -0.75 4.36 4.38 3g4sJ1 GLN 52 HB2 0.01 0.05 0.05 -0.04 2.15 2.22 3g4sJ1 GLN 52 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 3g4sJ1 GLN 52 HG2 0.01 -0.10 0.02 -0.04 2.40 2.29 3g4sJ1 GLN 52 HG3 0.02 0.17 -0.09 -0.04 2.39 2.44 3g4sJ1 GLN 52 HE21 0.02 0.04 -0.04 -0.04 6.97 6.95 3g4sJ1 GLN 52 HE22 0.02 -0.08 -0.01 -0.04 7.69 7.58 3g4sJ1 ILE 53 H 0.02 0.40 -0.12 -0.55 8.25 8.00 3g4sJ1 ILE 53 HA 0.10 0.08 0.49 -0.75 4.18 4.09 3g4sJ1 ILE 53 HB -0.01 0.07 -0.00 -0.04 1.89 1.91 3g4sJ1 ILE 53 HG12 0.06 -0.00 -0.10 -0.04 1.49 1.40 3g4sJ1 ILE 53 HG13 0.03 -0.04 -0.18 -0.04 1.21 0.98 3g4sJ1 ILE 53 HG23 -0.12 -0.00 -0.18 -0.04 0.93 0.58 3g4sJ1 ILE 53 HD13 0.02 0.06 -0.48 -0.04 0.88 0.44 3g4sJ1 VAL 54 H 0.02 0.36 -0.24 -0.55 8.24 7.83 3g4sJ1 VAL 54 HA 0.05 0.07 0.38 -0.75 4.13 3.86 3g4sJ1 VAL 54 HB 0.02 0.07 0.10 -0.04 2.12 2.26 3g4sJ1 VAL 54 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 3g4sJ1 VAL 54 HG23 -0.01 0.01 0.00 -0.04 0.95 0.91 3g4sJ1 GLU 55 H 0.04 0.26 -0.22 -0.55 8.60 8.13 3g4sJ1 GLU 55 HA 0.02 0.06 0.34 -0.75 4.29 3.96 3g4sJ1 GLU 55 HB2 0.02 0.03 0.22 -0.04 2.09 2.32 3g4sJ1 GLU 55 HB3 0.00 0.01 0.00 -0.04 1.99 1.96 3g4sJ1 GLU 55 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 3g4sJ1 GLU 55 HG3 0.01 0.05 0.09 -0.04 2.34 2.45 3g4sJ1 LYS 56 H 0.06 0.34 -0.33 -0.55 8.42 7.93 3g4sJ1 LYS 56 HA -0.05 0.03 0.33 -0.75 4.32 3.88 3g4sJ1 LYS 56 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 3g4sJ1 LYS 56 HB3 0.15 0.12 0.10 -0.04 1.79 2.12 3g4sJ1 LYS 56 HG2 -0.23 0.02 -0.20 -0.04 1.46 1.01 3g4sJ1 LYS 56 HG3 -0.11 -0.02 0.03 -0.04 1.46 1.32 3g4sJ1 LYS 56 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 3g4sJ1 LYS 56 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.67 3g4sJ1 LYS 56 HE2 -0.14 0.01 -0.04 -0.04 2.99 2.77 3g4sJ1 LYS 56 HE3 -0.11 0.00 -0.02 -0.04 2.99 2.82 3g4sJ1 TYR 57 H 0.28 0.34 -0.23 -0.55 8.29 8.13 3g4sJ1 TYR 57 HA -0.16 0.06 0.49 -0.75 4.56 4.19 3g4sJ1 TYR 57 HB2 0.01 0.08 0.14 -0.04 3.06 3.24 3g4sJ1 TYR 57 HB3 0.05 0.01 -0.01 -0.04 2.98 2.98 3g4sJ1 TYR 57 HD2 0.11 0.17 0.03 -0.04 7.15 7.42 3g4sJ1 TYR 57 HE2 0.08 -0.03 -0.04 -0.04 6.85 6.81 3g4sJ1 GLU 58 H 0.07 0.53 -0.17 -0.55 8.60 8.49 3g4sJ1 GLU 58 HA 0.05 0.09 0.45 -0.75 4.29 4.13 3g4sJ1 GLU 58 HB2 0.03 0.05 0.12 -0.04 2.09 2.24 3g4sJ1 GLU 58 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.91 3g4sJ1 GLU 58 HG2 0.05 0.04 0.01 -0.04 2.34 2.41 3g4sJ1 GLU 58 HG3 0.06 0.03 -0.05 -0.04 2.34 2.34 3g4sJ1 LYS 59 H -0.05 0.43 -0.20 -0.55 8.42 8.05 3g4sJ1 LYS 59 HA -0.06 0.03 0.44 -0.75 4.32 3.97 3g4sJ1 LYS 59 HB2 -0.06 0.11 0.14 -0.04 1.87 2.02 3g4sJ1 LYS 59 HB3 -0.12 0.12 0.13 -0.04 1.79 1.87 3g4sJ1 LYS 59 HG2 -0.09 -0.03 -0.01 -0.04 1.46 1.29 3g4sJ1 LYS 59 HG3 -0.12 -0.02 -0.06 -0.04 1.46 1.22 3g4sJ1 LYS 59 HD2 -0.06 0.00 0.06 -0.04 1.69 1.65 3g4sJ1 LYS 59 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.58 3g4sJ1 LYS 59 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 3g4sJ1 LYS 59 HE3 -0.08 0.00 -0.02 -0.04 2.99 2.85 3g4sJ1 ARG 60 H -0.22 0.31 -0.28 -0.55 8.46 7.72 3g4sJ1 ARG 60 HA -0.31 0.01 0.31 -0.75 4.34 3.59 3g4sJ1 ARG 60 HB2 -0.67 0.17 0.09 -0.04 1.90 1.45 3g4sJ1 ARG 60 HB3 -0.81 -0.02 0.04 -0.04 1.80 0.96 3g4sJ1 ARG 60 HG2 -0.40 -0.05 0.01 -0.04 1.67 1.19 3g4sJ1 ARG 60 HG3 -0.38 0.07 0.07 -0.04 1.67 1.38 3g4sJ1 ARG 60 HD2 -0.87 0.01 -0.06 -0.04 3.22 2.26 3g4sJ1 ARG 60 HD3 -1.48 -0.01 -0.02 -0.04 3.22 1.66 3g4sJ1 VAL 61 H -0.05 0.21 -0.61 -0.55 8.24 7.24 3g4sJ1 VAL 61 HA 0.10 0.10 0.61 -0.75 4.13 4.19 3g4sJ1 VAL 61 HB 0.04 0.14 0.13 -0.04 2.12 2.40 3g4sJ1 VAL 61 HG13 0.09 -0.01 0.00 -0.04 0.97 1.01 3g4sJ1 VAL 61 HG23 0.13 0.05 -0.02 -0.04 0.95 1.08 3g4sJ1 ASP 62 H -0.04 0.22 -0.13 -0.55 8.40 7.91 3g4sJ1 ASP 62 HA -0.00 0.03 0.44 -0.75 4.63 4.34 3g4sJ1 ASP 62 HB2 -0.05 0.08 0.15 -0.04 2.71 2.85 3g4sJ1 ASP 62 HB3 -0.03 -0.09 0.08 -0.04 2.70 2.62 3g4sJ1 ILE 63 H -0.12 0.21 -0.30 -0.55 8.25 7.49 3g4sJ1 ILE 63 HA -0.13 -0.04 0.54 -0.75 4.18 3.80 3g4sJ1 ILE 63 HB -0.42 0.07 0.06 -0.04 1.89 1.56 3g4sJ1 ILE 63 HG12 -0.20 -0.07 -0.01 -0.04 1.49 1.17 3g4sJ1 ILE 63 HG13 -0.17 0.09 -0.03 -0.04 1.21 1.05 3g4sJ1 ILE 63 HG23 -0.69 -0.04 -0.18 -0.04 0.93 -0.02 3g4sJ1 ILE 63 HD13 -0.28 -0.04 -0.14 -0.04 0.88 0.39 3g4sJ1 GLY 64 H -0.07 0.15 0.19 -0.55 8.43 8.15 3g4sJ1 GLY 64 HA2 0.07 -0.04 0.21 -0.51 4.01 3.73 3g4sJ1 GLY 64 HA3 0.07 0.22 0.51 -0.51 4.01 4.29 3g4sJ1 ASN 65 H 0.07 0.11 0.11 -0.55 8.53 8.28 3g4sJ1 ASN 65 HA 0.02 0.22 0.57 -0.75 4.76 4.82 3g4sJ1 ASN 65 HB2 0.02 -0.19 0.22 -0.04 2.88 2.89 3g4sJ1 ASN 65 HB3 0.01 0.17 0.05 -0.04 2.79 2.98 3g4sJ1 ASN 65 HD21 0.03 0.07 -0.06 -0.04 7.03 7.03 3g4sJ1 ASN 65 HD22 0.01 0.05 -0.05 -0.04 7.74 7.71 3g4sJ1 ASP 66 H 0.02 0.17 0.15 -0.55 8.40 8.20 3g4sJ1 ASP 66 HA 0.03 0.13 0.33 -0.75 4.63 4.37 3g4sJ1 ASP 66 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 3g4sJ1 ASP 66 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 3g4sJ1 ASN 67 H 0.04 -0.05 -0.26 -0.55 8.53 7.71 3g4sJ1 ASN 67 HA 0.03 0.09 0.49 -0.75 4.76 4.61 3g4sJ1 ASN 67 HB2 0.03 -0.07 0.07 -0.04 2.88 2.87 3g4sJ1 ASN 67 HB3 0.05 0.01 0.04 -0.04 2.79 2.85 3g4sJ1 ASN 67 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 3g4sJ1 ASN 67 HD22 0.02 -0.04 0.03 -0.04 7.74 7.71 3g4sJ1 GLY 68 H 0.07 -0.18 -0.27 -0.55 8.43 7.51 3g4sJ1 GLY 68 HA2 0.11 0.10 0.31 -0.51 4.01 4.01 3g4sJ1 GLY 68 HA3 0.09 0.20 0.66 -0.51 4.01 4.45 3g4sJ1 TYR 69 H 0.20 0.27 -0.17 -0.55 8.29 8.04 3g4sJ1 TYR 69 HA 0.07 0.05 0.39 -0.75 4.56 4.32 3g4sJ1 TYR 69 HB2 0.03 -0.02 -0.13 -0.04 3.06 2.89 3g4sJ1 TYR 69 HB3 0.03 0.23 0.03 -0.04 2.98 3.24 3g4sJ1 TYR 69 HD2 0.02 0.05 -0.12 -0.04 7.15 7.05 3g4sJ1 TYR 69 HE2 -0.04 -0.03 -0.05 -0.04 6.85 6.69 3g4sJ1 PHE 70 H 0.13 0.14 0.07 -0.55 8.34 8.13 3g4sJ1 PHE 70 HA 0.10 0.17 0.85 -0.75 4.62 4.97 3g4sJ1 PHE 70 HB2 0.02 0.01 0.07 -0.04 3.15 3.21 3g4sJ1 PHE 70 HB3 -0.02 -0.02 0.14 -0.04 3.06 3.12 3g4sJ1 PHE 70 HD2 -0.01 0.04 -0.05 -0.04 7.28 7.21 3g4sJ1 PHE 70 HE2 -0.02 -0.03 -0.10 -0.04 7.38 7.18 3g4sJ1 PHE 70 HZ -0.04 -0.09 -0.08 -0.04 7.32 7.06 3g4sJ1 TYR 71 H 0.06 0.31 0.13 -0.55 8.29 8.24 3g4sJ1 TYR 71 HA -0.49 0.18 0.89 -0.75 4.56 4.38 3g4sJ1 TYR 71 HB2 0.11 0.09 -0.10 -0.04 3.06 3.12 3g4sJ1 TYR 71 HB3 -0.02 0.02 -0.10 -0.04 2.98 2.84 3g4sJ1 TYR 71 HD2 -0.06 0.01 -0.14 -0.04 7.15 6.92 3g4sJ1 TYR 71 HE2 -0.02 -0.05 -0.03 -0.04 6.85 6.70 3g4sJ1 PRO 72 HA -0.18 0.01 0.53 -0.51 4.44 4.29 3g4sJ1 PRO 72 HB2 -0.19 -0.08 -0.19 -0.04 2.28 1.78 3g4sJ1 PRO 72 HB3 -0.21 0.02 -0.02 -0.04 2.02 1.78 3g4sJ1 PRO 72 HG2 -0.80 0.02 -0.12 -0.04 2.03 1.09 3g4sJ1 PRO 72 HG3 -0.45 0.12 -0.23 -0.04 2.03 1.43 3g4sJ1 PRO 72 HD2 -1.23 0.15 0.16 -0.04 3.68 2.72 3g4sJ1 PRO 72 HD3 -1.17 0.17 -0.05 -0.04 3.65 2.56 3g4sJ1 LYS 73 H 0.05 0.00 0.17 -0.55 8.42 8.09 3g4sJ1 LYS 73 HA 0.13 0.24 0.70 -0.75 4.32 4.64 3g4sJ1 LYS 73 HB2 0.12 -0.11 0.03 -0.04 1.87 1.87 3g4sJ1 LYS 73 HB3 0.12 -0.03 -0.09 -0.04 1.79 1.75 3g4sJ1 LYS 73 HG2 0.14 0.11 -0.13 -0.04 1.46 1.54 3g4sJ1 LYS 73 HG3 0.12 0.02 -0.02 -0.04 1.46 1.54 3g4sJ1 LYS 73 HD2 0.11 -0.07 -0.16 -0.04 1.69 1.53 3g4sJ1 LYS 73 HD3 0.10 0.08 -0.29 -0.04 1.68 1.53 3g4sJ1 LYS 73 HE2 0.11 0.07 -0.02 -0.04 2.99 3.10 3g4sJ1 LYS 73 HE3 0.12 -0.04 -0.02 -0.04 2.99 3.01 3g4sJ1 ARG 74 H 0.08 0.02 0.12 -0.55 8.46 8.12 3g4sJ1 ARG 74 HA 0.10 0.13 0.42 -0.75 4.34 4.23 3g4sJ1 ARG 74 HB2 0.07 -0.01 0.15 -0.04 1.90 2.07 3g4sJ1 ARG 74 HB3 0.04 -0.13 0.03 -0.04 1.80 1.70 3g4sJ1 ARG 74 HG2 0.23 0.02 0.09 -0.04 1.67 1.97 3g4sJ1 ARG 74 HG3 0.13 0.07 0.10 -0.04 1.67 1.93 3g4sJ1 ARG 74 HD2 0.26 -0.06 0.06 -0.04 3.22 3.44 3g4sJ1 ARG 74 HD3 0.20 0.08 0.08 -0.04 3.22 3.54 3g4sJ1 PRO 75 HA -0.09 0.14 0.22 -0.51 4.44 4.21 3g4sJ1 PRO 75 HB2 -0.31 0.06 -0.21 -0.04 2.28 1.78 3g4sJ1 PRO 75 HB3 -0.29 0.10 -0.23 -0.04 2.02 1.57 3g4sJ1 PRO 75 HG2 -0.71 -0.01 -0.13 -0.04 2.03 1.14 3g4sJ1 PRO 75 HG3 -1.37 -0.01 -0.02 -0.04 2.03 0.59 3g4sJ1 PRO 75 HD2 -0.36 0.07 0.15 -0.04 3.68 3.49 3g4sJ1 PRO 75 HD3 -0.33 0.19 0.18 -0.04 3.65 3.65 3g4sJ1 ASP 76 H -0.12 0.01 -0.81 -0.55 8.40 6.93 3g4sJ1 ASP 76 HA -0.11 0.04 0.21 -0.75 4.63 4.02 3g4sJ1 ASP 76 HB2 -0.05 -0.04 0.02 -0.04 2.71 2.60 3g4sJ1 ASP 76 HB3 -0.02 -0.08 0.09 -0.04 2.70 2.65 3g4sJ1 GLY 77 H -0.03 0.13 -0.08 -0.55 8.43 7.91 3g4sJ1 GLY 77 HA2 -0.02 0.09 0.23 -0.51 4.01 3.80 3g4sJ1 GLY 77 HA3 -0.03 0.10 0.23 -0.51 4.01 3.79 3g4sJ1 ILE 78 H -0.05 0.31 -0.40 -0.55 8.25 7.56 3g4sJ1 ILE 78 HA -0.18 0.13 0.31 -0.75 4.18 3.69 3g4sJ1 ILE 78 HB 0.03 -0.05 -0.06 -0.04 1.89 1.76 3g4sJ1 ILE 78 HG12 -0.04 0.15 -0.14 -0.04 1.49 1.42 3g4sJ1 ILE 78 HG13 -0.05 0.01 -0.44 -0.04 1.21 0.69 3g4sJ1 ILE 78 HG23 0.23 -0.00 -0.10 -0.04 0.93 1.02 3g4sJ1 ILE 78 HD13 0.14 -0.01 -0.19 -0.04 0.88 0.77 3g4sJ1 PHE 79 H 0.12 0.35 -0.36 -0.55 8.34 7.89 3g4sJ1 PHE 79 HA -0.00 0.05 0.34 -0.75 4.62 4.25 3g4sJ1 PHE 79 HB2 -0.06 0.12 0.11 -0.04 3.15 3.27 3g4sJ1 PHE 79 HB3 -0.05 0.05 0.05 -0.04 3.06 3.08 3g4sJ1 PHE 79 HD2 -0.02 0.02 -0.07 -0.04 7.28 7.17 3g4sJ1 PHE 79 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.30 3g4sJ1 PHE 79 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 3g4sJ1 LYS 80 H 0.09 0.19 -0.17 -0.55 8.42 7.97 3g4sJ1 LYS 80 HA 0.15 0.04 0.27 -0.75 4.32 4.02 3g4sJ1 LYS 80 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 3g4sJ1 LYS 80 HB3 0.03 0.08 0.11 -0.04 1.79 1.97 3g4sJ1 LYS 80 HG2 -0.04 -0.00 0.02 -0.04 1.46 1.39 3g4sJ1 LYS 80 HG3 0.19 0.03 -0.00 -0.04 1.46 1.64 3g4sJ1 LYS 80 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.57 3g4sJ1 LYS 80 HD3 -0.16 -0.22 0.05 -0.04 1.68 1.30 3g4sJ1 LYS 80 HE2 -0.91 -0.06 0.04 -0.04 2.99 2.02 3g4sJ1 LYS 80 HE3 -0.62 0.41 0.11 -0.04 2.99 2.85 3g4sJ1 ARG 81 H -0.04 0.42 -0.36 -0.55 8.46 7.93 3g4sJ1 ARG 81 HA -0.08 0.11 0.63 -0.75 4.34 4.24 3g4sJ1 ARG 81 HB2 -0.22 -0.00 0.04 -0.04 1.90 1.68 3g4sJ1 ARG 81 HB3 -0.24 0.07 0.07 -0.04 1.80 1.66 3g4sJ1 ARG 81 HG2 -0.30 0.03 0.00 -0.04 1.67 1.36 3g4sJ1 ARG 81 HG3 -0.10 -0.02 -0.12 -0.04 1.67 1.38 3g4sJ1 ARG 81 HD2 -0.18 0.01 0.01 -0.04 3.22 3.01 3g4sJ1 ARG 81 HD3 -0.22 -0.06 0.09 -0.04 3.22 2.99 3g4sJ1 THR 82 H -0.09 0.36 -0.17 -0.55 8.28 7.84 3g4sJ1 THR 82 HA -0.08 0.08 0.46 -0.75 4.39 4.10 3g4sJ1 THR 82 HB -0.31 0.07 0.10 -0.04 4.32 4.13 3g4sJ1 THR 82 HG23 -0.14 -0.03 -0.04 -0.04 1.22 0.97 3g4sJ1 ILE 83 H -0.02 0.37 -0.23 -0.55 8.25 7.82 3g4sJ1 ILE 83 HA 0.00 0.05 0.37 -0.75 4.18 3.84 3g4sJ1 ILE 83 HB 0.22 0.14 0.06 -0.04 1.89 2.28 3g4sJ1 ILE 83 HG12 0.10 -0.05 -0.00 -0.04 1.49 1.49 3g4sJ1 ILE 83 HG13 -0.00 0.13 0.02 -0.04 1.21 1.32 3g4sJ1 ILE 83 HG23 0.21 0.01 -0.13 -0.04 0.93 0.98 3g4sJ1 ILE 83 HD13 0.33 -0.03 -0.17 -0.04 0.88 0.97 3g4sJ1 ARG 84 H -0.06 0.22 -0.38 -0.55 8.46 7.68 3g4sJ1 ARG 84 HA -0.52 0.02 0.34 -0.75 4.34 3.43 3g4sJ1 ARG 84 HB2 -0.39 0.15 0.24 -0.04 1.90 1.86 3g4sJ1 ARG 84 HB3 -0.44 0.12 0.05 -0.04 1.80 1.48 3g4sJ1 ARG 84 HG2 -1.11 -0.05 0.10 -0.04 1.67 0.57 3g4sJ1 ARG 84 HG3 -1.90 0.00 0.09 -0.04 1.67 -0.18 3g4sJ1 ARG 84 HD2 -0.43 -0.01 0.02 -0.04 3.22 2.76 3g4sJ1 ARG 84 HD3 -0.33 0.01 0.03 -0.04 3.22 2.89 3g4sJ1 GLY 85 H -0.15 0.22 -0.67 -0.55 8.43 7.29 3g4sJ1 GLY 85 HA2 -0.15 0.07 0.53 -0.51 4.01 3.95 3g4sJ1 GLY 85 HA3 -0.10 0.00 0.29 -0.51 4.01 3.69 3g4sJ1 MET 86 H -0.07 0.39 -0.51 -0.55 8.47 7.72 3g4sJ1 MET 86 HA -0.02 0.11 0.77 -0.75 4.52 4.64 3g4sJ1 MET 86 HB2 -0.01 0.12 0.04 -0.04 2.15 2.26 3g4sJ1 MET 86 HB3 0.00 -0.09 0.10 -0.04 2.03 2.01 3g4sJ1 MET 86 HG2 -0.02 -0.04 -0.02 -0.04 2.63 2.51 3g4sJ1 MET 86 HG3 -0.04 0.06 -0.30 -0.04 2.56 2.24 3g4sJ1 MET 86 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.00 3g4sJ1 LEU 87 H -0.05 0.26 -0.15 -0.55 8.37 7.88 3g4sJ1 LEU 87 HA 0.03 0.20 0.90 -0.75 4.35 4.73 3g4sJ1 LEU 87 HB2 -0.04 0.00 0.10 -0.04 1.64 1.66 3g4sJ1 LEU 87 HB3 0.06 -0.01 0.00 -0.04 1.64 1.65 3g4sJ1 LEU 87 HG 0.06 0.05 -0.23 -0.04 1.64 1.49 3g4sJ1 LEU 87 HD13 0.23 -0.01 -0.15 -0.04 0.93 0.96 3g4sJ1 LEU 87 HD23 0.07 0.03 -0.00 -0.04 0.89 0.95 3g4sJ1 PRO 88 HA 0.04 0.18 0.58 -0.51 4.44 4.74 3g4sJ1 PRO 88 HB2 -0.01 -0.08 0.21 -0.04 2.28 2.35 3g4sJ1 PRO 88 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 3g4sJ1 PRO 88 HG2 0.02 -0.13 0.08 -0.04 2.03 1.96 3g4sJ1 PRO 88 HG3 0.01 0.06 0.07 -0.04 2.03 2.14 3g4sJ1 PRO 88 HD2 0.04 0.14 0.17 -0.04 3.68 3.99 3g4sJ1 PRO 88 HD3 0.02 0.20 0.07 -0.04 3.65 3.90 3g4sJ1 HIS 89 H 0.27 0.74 -0.34 -0.55 8.41 8.54 3g4sJ1 HIS 89 HA -0.05 0.07 -0.03 -0.75 4.63 3.86 3g4sJ1 HIS 89 HB2 -0.27 -0.01 0.10 -0.04 3.26 3.04 3g4sJ1 HIS 89 HB3 -0.37 0.07 0.10 -0.04 3.20 2.95 3g4sJ1 HIS 89 HD2 -0.14 -0.03 -0.09 -0.04 6.97 6.67 3g4sJ1 HIS 89 HE1 -0.08 -0.03 -0.01 -0.04 7.75 7.59 3g4sJ1 LYS 90 H -0.33 0.06 -0.71 -0.55 8.42 6.89 3g4sJ1 LYS 90 HA -0.17 0.22 0.83 -0.75 4.32 4.44 3g4sJ1 LYS 90 HB2 -0.32 -0.03 -0.01 -0.04 1.87 1.47 3g4sJ1 LYS 90 HB3 -0.16 -0.02 0.12 -0.04 1.79 1.69 3g4sJ1 LYS 90 HG2 -0.21 0.05 0.01 -0.04 1.46 1.27 3g4sJ1 LYS 90 HG3 -0.82 -0.01 -0.21 -0.04 1.46 0.37 3g4sJ1 LYS 90 HD2 -0.21 -0.01 -0.04 -0.04 1.69 1.39 3g4sJ1 LYS 90 HD3 -0.12 -0.02 -0.00 -0.04 1.68 1.50 3g4sJ1 LYS 90 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.88 3g4sJ1 LYS 90 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 3g4sJ1 LYS 91 H -0.07 0.51 0.11 -0.55 8.42 8.42 3g4sJ1 LYS 91 HA -0.03 0.18 0.78 -0.75 4.32 4.49 3g4sJ1 LYS 91 HB2 -0.02 0.10 0.15 -0.04 1.87 2.06 3g4sJ1 LYS 91 HB3 -0.01 -0.16 0.15 -0.04 1.79 1.73 3g4sJ1 LYS 91 HG2 -0.05 -0.00 -0.10 -0.04 1.46 1.27 3g4sJ1 LYS 91 HG3 -0.02 0.01 0.05 -0.04 1.46 1.46 3g4sJ1 LYS 91 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.66 3g4sJ1 LYS 91 HD3 -0.03 0.08 0.08 -0.04 1.68 1.77 3g4sJ1 LYS 91 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.91 3g4sJ1 LYS 91 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 3g4sJ1 GLN 92 H -0.00 0.14 0.13 -0.55 8.47 8.20 3g4sJ1 GLN 92 HA 0.01 0.16 0.42 -0.75 4.36 4.20 3g4sJ1 GLN 92 HB2 0.00 0.05 0.15 -0.04 2.15 2.32 3g4sJ1 GLN 92 HB3 0.01 -0.10 0.21 -0.04 2.02 2.10 3g4sJ1 GLN 92 HG2 0.02 0.01 -0.14 -0.04 2.40 2.25 3g4sJ1 GLN 92 HG3 0.01 0.04 0.03 -0.04 2.39 2.42 3g4sJ1 GLN 92 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 3g4sJ1 GLN 92 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 3g4sJ1 ARG 93 H 0.01 0.09 0.03 -0.55 8.46 8.05 3g4sJ1 ARG 93 HA 0.03 0.11 0.31 -0.75 4.34 4.03 3g4sJ1 ARG 93 HB2 0.01 -0.02 0.14 -0.04 1.90 2.00 3g4sJ1 ARG 93 HB3 0.02 -0.02 0.09 -0.04 1.80 1.84 3g4sJ1 ARG 93 HG2 0.03 0.05 -0.06 -0.04 1.67 1.65 3g4sJ1 ARG 93 HG3 0.02 0.03 0.05 -0.04 1.67 1.72 3g4sJ1 ARG 93 HD2 0.01 0.05 0.02 -0.04 3.22 3.26 3g4sJ1 ARG 93 HD3 0.01 -0.06 0.03 -0.04 3.22 3.17 3g4sJ1 GLY 94 H 0.02 0.04 -0.33 -0.55 8.43 7.62 3g4sJ1 GLY 94 HA2 0.07 0.08 0.19 -0.51 4.01 3.84 3g4sJ1 GLY 94 HA3 0.04 0.11 -0.01 -0.51 4.01 3.64 3g4sJ1 ARG 95 H 0.06 0.41 -0.44 -0.55 8.46 7.94 3g4sJ1 ARG 95 HA 0.18 0.09 0.61 -0.75 4.34 4.46 3g4sJ1 ARG 95 HB2 0.05 0.16 0.04 -0.04 1.90 2.11 3g4sJ1 ARG 95 HB3 0.06 0.05 0.14 -0.04 1.80 2.01 3g4sJ1 ARG 95 HG2 0.11 -0.06 -0.08 -0.04 1.67 1.60 3g4sJ1 ARG 95 HG3 0.12 0.05 0.06 -0.04 1.67 1.86 3g4sJ1 ARG 95 HD2 0.04 0.02 -0.02 -0.04 3.22 3.21 3g4sJ1 ARG 95 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.16 3g4sJ1 GLU 96 H 0.07 0.39 -0.00 -0.55 8.60 8.50 3g4sJ1 GLU 96 HA 0.06 0.04 0.33 -0.75 4.29 3.96 3g4sJ1 GLU 96 HB2 0.05 0.11 0.11 -0.04 2.09 2.31 3g4sJ1 GLU 96 HB3 0.04 0.00 0.02 -0.04 1.99 2.01 3g4sJ1 GLU 96 HG2 0.04 -0.02 0.01 -0.04 2.34 2.32 3g4sJ1 GLU 96 HG3 0.04 0.08 0.07 -0.04 2.34 2.49 3g4sJ1 ALA 97 H 0.09 0.29 -0.31 -0.55 8.40 7.93 3g4sJ1 ALA 97 HA 0.07 0.16 0.39 -0.75 4.34 4.21 3g4sJ1 ALA 97 HB3 0.08 -0.02 -0.12 -0.04 1.41 1.31 3g4sJ1 PHE 98 H 0.24 0.27 -0.31 -0.55 8.34 7.99 3g4sJ1 PHE 98 HA 0.05 0.01 0.35 -0.75 4.62 4.28 3g4sJ1 PHE 98 HB2 0.05 0.00 0.12 -0.04 3.15 3.28 3g4sJ1 PHE 98 HB3 0.05 0.10 0.22 -0.04 3.06 3.39 3g4sJ1 PHE 98 HD2 0.03 -0.00 -0.03 -0.04 7.28 7.23 3g4sJ1 PHE 98 HE2 -0.01 0.04 0.05 -0.04 7.38 7.42 3g4sJ1 PHE 98 HZ -0.03 -0.05 -0.01 -0.04 7.32 7.19 3g4sJ1 GLU 99 H 0.10 0.57 -0.14 -0.55 8.60 8.58 3g4sJ1 GLU 99 HA -0.23 0.06 0.47 -0.75 4.29 3.84 3g4sJ1 GLU 99 HB2 0.05 0.07 0.07 -0.04 2.09 2.23 3g4sJ1 GLU 99 HB3 0.01 -0.07 0.09 -0.04 1.99 1.98 3g4sJ1 GLU 99 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 3g4sJ1 GLU 99 HG3 0.15 0.09 0.06 -0.04 2.34 2.59 3g4sJ1 SER 100 H 0.04 0.24 -0.81 -0.55 8.46 7.39 3g4sJ1 SER 100 HA 0.22 0.09 0.78 -0.75 4.49 4.83 3g4sJ1 SER 100 HB2 0.05 -0.13 0.18 -0.04 3.95 4.01 3g4sJ1 SER 100 HB3 0.07 -0.05 0.02 -0.04 3.93 3.93 3g4sJ1 VAL 101 H -0.02 0.43 -0.53 -0.55 8.24 7.57 3g4sJ1 VAL 101 HA 0.17 0.27 0.69 -0.75 4.13 4.51 3g4sJ1 VAL 101 HB -0.06 0.18 0.16 -0.04 2.12 2.35 3g4sJ1 VAL 101 HG13 0.06 -0.08 -0.21 -0.04 0.97 0.70 3g4sJ1 VAL 101 HG23 0.09 0.02 -0.06 -0.04 0.95 0.96 3g4sJ1 ARG 102 H 0.14 0.38 0.19 -0.55 8.46 8.62 3g4sJ1 ARG 102 HA -0.32 0.17 0.81 -0.75 4.34 4.24 3g4sJ1 ARG 102 HB2 -0.64 -0.03 0.00 -0.04 1.90 1.19 3g4sJ1 ARG 102 HB3 -0.86 -0.01 -0.09 -0.04 1.80 0.79 3g4sJ1 ARG 102 HG2 -0.45 0.05 0.03 -0.04 1.67 1.25 3g4sJ1 ARG 102 HG3 -0.69 0.06 -0.28 -0.04 1.67 0.73 3g4sJ1 ARG 102 HD2 -0.85 -0.06 -0.11 -0.04 3.22 2.17 3g4sJ1 ARG 102 HD3 -0.48 -0.03 -0.04 -0.04 3.22 2.63 3g4sJ1 VAL 103 H -0.32 0.18 0.13 -0.55 8.24 7.68 3g4sJ1 VAL 103 HA -0.15 0.19 0.96 -0.75 4.13 4.37 3g4sJ1 VAL 103 HB -0.11 0.03 0.10 -0.04 2.12 2.09 3g4sJ1 VAL 103 HG13 -0.18 -0.03 -0.04 -0.04 0.97 0.68 3g4sJ1 VAL 103 HG23 0.06 -0.02 -0.16 -0.04 0.95 0.79 3g4sJ1 TYR 104 H -0.01 0.88 0.40 -0.55 8.29 9.01 3g4sJ1 TYR 104 HA -0.10 0.18 0.97 -0.75 4.56 4.85 3g4sJ1 TYR 104 HB2 -0.14 -0.01 0.01 -0.04 3.06 2.88 3g4sJ1 TYR 104 HB3 -0.14 -0.00 -0.11 -0.04 2.98 2.69 3g4sJ1 TYR 104 HD2 -0.09 0.01 -0.12 -0.04 7.15 6.90 3g4sJ1 TYR 104 HE2 -0.01 0.06 -0.12 -0.04 6.85 6.74 3g4sJ1 LEU 105 H 0.04 0.28 0.10 -0.55 8.37 8.24 3g4sJ1 LEU 105 HA -0.09 -0.20 0.74 -0.75 4.35 4.05 3g4sJ1 LEU 105 HB2 0.05 0.13 0.18 -0.04 1.64 1.96 3g4sJ1 LEU 105 HB3 0.04 0.01 0.02 -0.04 1.64 1.66 3g4sJ1 LEU 105 HG -0.07 0.05 -0.04 -0.04 1.64 1.54 3g4sJ1 LEU 105 HD13 0.08 0.00 -0.03 -0.04 0.93 0.94 3g4sJ1 LEU 105 HD23 -0.33 -0.04 -0.17 -0.04 0.89 0.31 3g4sJ1 GLY 106 H -0.04 -0.13 0.31 -0.55 8.43 8.03 3g4sJ1 GLY 106 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 3g4sJ1 GLY 106 HA3 0.01 0.26 0.77 -0.51 4.01 4.54 3g4sJ1 ASN 107 H -0.04 0.31 0.07 -0.55 8.53 8.33 3g4sJ1 ASN 107 HA -0.14 0.12 0.72 -0.75 4.76 4.70 3g4sJ1 ASN 107 HB2 -0.02 -0.10 -0.23 -0.04 2.88 2.49 3g4sJ1 ASN 107 HB3 -0.03 0.12 0.07 -0.04 2.79 2.90 3g4sJ1 ASN 107 HD21 0.06 0.17 -0.05 -0.04 7.03 7.17 3g4sJ1 ASN 107 HD22 0.01 -0.09 -0.08 -0.04 7.74 7.54 3g4sJ1 PRO 108 HA -0.18 0.15 0.62 -0.51 4.44 4.52 3g4sJ1 PRO 108 HB2 -0.48 0.03 0.04 -0.04 2.28 1.83 3g4sJ1 PRO 108 HB3 -0.35 0.02 0.04 -0.04 2.02 1.70 3g4sJ1 PRO 108 HG2 -1.84 0.04 -0.07 -0.04 2.03 0.13 3g4sJ1 PRO 108 HG3 -1.54 0.06 -0.05 -0.04 2.03 0.46 3g4sJ1 PRO 108 HD2 -0.54 0.09 0.11 -0.04 3.68 3.30 3g4sJ1 PRO 108 HD3 -0.35 0.08 -0.14 -0.04 3.65 3.19 3g4sJ1 TYR 109 H -0.25 -0.02 -0.28 -0.55 8.29 7.19 3g4sJ1 TYR 109 HA -0.06 0.18 0.71 -0.75 4.56 4.64 3g4sJ1 TYR 109 HB2 -0.06 0.13 -0.02 -0.04 3.06 3.07 3g4sJ1 TYR 109 HB3 -0.05 -0.19 0.16 -0.04 2.98 2.87 3g4sJ1 TYR 109 HD2 -0.07 0.04 -0.08 -0.04 7.15 7.00 3g4sJ1 TYR 109 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.73 3g4sJ1 ASP 110 H 0.11 0.00 0.15 -0.55 8.40 8.12 3g4sJ1 ASP 110 HA 0.03 0.21 0.76 -0.75 4.63 4.87 3g4sJ1 ASP 110 HB2 0.02 -0.04 0.11 -0.04 2.71 2.76 3g4sJ1 ASP 110 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 3g4sJ1 GLU 111 H 0.03 -0.07 0.11 -0.55 8.60 8.13 3g4sJ1 GLU 111 HA 0.00 0.04 0.42 -0.75 4.29 4.00 3g4sJ1 GLU 111 HB2 -0.04 -0.04 0.12 -0.04 2.09 2.10 3g4sJ1 GLU 111 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.96 3g4sJ1 GLU 111 HG2 -0.01 0.24 -0.02 -0.04 2.34 2.50 3g4sJ1 GLU 111 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.29 3g4sJ1 ASP 112 H 0.01 0.08 0.16 -0.55 8.40 8.11 3g4sJ1 ASP 112 HA 0.02 0.05 0.49 -0.75 4.63 4.44 3g4sJ1 ASP 112 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 3g4sJ1 ASP 112 HB3 0.01 0.07 0.00 -0.04 2.70 2.74 3g4sJ1 GLY 113 H 0.02 0.05 0.05 -0.55 8.43 8.00 3g4sJ1 GLY 113 HA2 0.02 0.18 0.48 -0.51 4.01 4.18 3g4sJ1 GLY 113 HA3 0.02 -0.05 -0.01 -0.51 4.01 3.46 3g4sJ1 GLU 114 H 0.01 0.49 0.31 -0.55 8.60 8.87 3g4sJ1 GLU 114 HA 0.00 0.15 0.69 -0.75 4.29 4.38 3g4sJ1 GLU 114 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 3g4sJ1 GLU 114 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 3g4sJ1 GLU 114 HG2 0.01 0.22 0.22 -0.04 2.34 2.74 3g4sJ1 GLU 114 HG3 0.01 -0.10 -0.08 -0.04 2.34 2.12 3g4sJ1 VAL 115 H 0.00 0.22 0.11 -0.55 8.24 8.02 3g4sJ1 VAL 115 HA 0.00 0.19 0.88 -0.75 4.13 4.45 3g4sJ1 VAL 115 HB -0.00 -0.04 0.17 -0.04 2.12 2.21 3g4sJ1 VAL 115 HG13 -0.00 0.04 -0.07 -0.04 0.97 0.89 3g4sJ1 VAL 115 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.87 3g4sJ1 LEU 116 H 0.01 0.15 0.00 -0.55 8.37 7.99 3g4sJ1 LEU 116 HA 0.01 0.05 0.43 -0.75 4.35 4.08 3g4sJ1 LEU 116 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.60 3g4sJ1 LEU 116 HB3 0.02 0.06 0.04 -0.04 1.64 1.71 3g4sJ1 LEU 116 HG 0.02 -0.03 -0.04 -0.04 1.64 1.55 3g4sJ1 LEU 116 HD13 0.04 0.01 -0.07 -0.04 0.93 0.87 3g4sJ1 LEU 116 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 3g4sJ1 ASP 117 H 0.01 0.12 0.16 -0.55 8.40 8.14 3g4sJ1 ASP 117 HA 0.00 0.04 0.49 -0.75 4.63 4.40 3g4sJ1 ASP 117 HB2 0.01 0.01 0.16 -0.04 2.71 2.85 3g4sJ1 ASP 117 HB3 0.00 0.04 0.03 -0.04 2.70 2.73 3g4sJ1 GLY 118 H 0.00 0.14 0.17 -0.55 8.43 8.20 3g4sJ1 GLY 118 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 3g4sJ1 GLY 118 HA3 0.01 0.16 0.55 -0.51 4.01 4.21 3g4sJ1 THR 119 H 0.01 0.29 -0.39 -0.55 8.28 7.63 3g4sJ1 THR 119 HA 0.01 0.10 0.44 -0.75 4.39 4.18 3g4sJ1 THR 119 HB 0.03 -0.09 -0.09 -0.04 4.32 4.13 3g4sJ1 THR 119 HG23 0.03 0.02 -0.29 -0.04 1.22 0.94 3g4sJ1 SER 120 H -0.01 0.03 -0.07 -0.55 8.46 7.87 3g4sJ1 SER 120 HA -0.03 0.17 0.61 -0.75 4.49 4.49 3g4sJ1 SER 120 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.93 3g4sJ1 SER 120 HB3 -0.02 -0.07 -0.00 -0.04 3.93 3.80 3g4sJ1 LEU 121 H -0.07 0.72 0.40 -0.55 8.37 8.88 3g4sJ1 LEU 121 HA -0.06 0.11 0.72 -0.75 4.35 4.37 3g4sJ1 LEU 121 HB2 -0.13 -0.03 -0.02 -0.04 1.64 1.42 3g4sJ1 LEU 121 HB3 -0.20 0.06 0.05 -0.04 1.64 1.51 3g4sJ1 LEU 121 HG -0.22 -0.01 -0.36 -0.04 1.64 1.01 3g4sJ1 LEU 121 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 3g4sJ1 LEU 121 HD23 -0.65 -0.02 -0.21 -0.04 0.89 -0.02 3g4sJ1 ASP 122 H -0.05 0.21 0.08 -0.55 8.40 8.08 3g4sJ1 ASP 122 HA -0.03 0.16 0.80 -0.75 4.63 4.80 3g4sJ1 ASP 122 HB2 -0.02 0.10 0.03 -0.04 2.71 2.78 3g4sJ1 ASP 122 HB3 -0.01 -0.02 0.18 -0.04 2.70 2.81 3g4sJ1 ARG 123 H -0.04 0.28 0.10 -0.55 8.46 8.25 3g4sJ1 ARG 123 HA 0.01 0.13 0.42 -0.75 4.34 4.14 3g4sJ1 ARG 123 HB2 0.02 -0.02 0.11 -0.04 1.90 1.96 3g4sJ1 ARG 123 HB3 0.09 0.07 0.01 -0.04 1.80 1.93 3g4sJ1 ARG 123 HG2 -0.10 0.01 -0.02 -0.04 1.67 1.53 3g4sJ1 ARG 123 HG3 -0.09 0.03 0.00 -0.04 1.67 1.57 3g4sJ1 ARG 123 HD2 0.04 0.01 0.01 -0.04 3.22 3.23 3g4sJ1 ARG 123 HD3 0.13 0.02 -0.00 -0.04 3.22 3.33 3g4sJ1 LEU 124 H 0.02 0.03 -0.20 -0.55 8.37 7.67 3g4sJ1 LEU 124 HA 0.04 0.15 0.47 -0.75 4.35 4.25 3g4sJ1 LEU 124 HB2 0.02 -0.00 -0.03 -0.04 1.64 1.58 3g4sJ1 LEU 124 HB3 0.02 0.05 0.06 -0.04 1.64 1.73 3g4sJ1 LEU 124 HG 0.01 -0.12 0.05 -0.04 1.64 1.54 3g4sJ1 LEU 124 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 3g4sJ1 LEU 124 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 3g4sJ1 SER 125 H 0.02 0.12 -0.39 -0.55 8.46 7.67 3g4sJ1 SER 125 HA 0.03 0.18 0.77 -0.75 4.49 4.71 3g4sJ1 SER 125 HB2 0.01 0.02 0.09 -0.04 3.95 4.02 3g4sJ1 SER 125 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 3g4sJ1 ASN 126 H 0.07 0.20 -0.19 -0.55 8.53 8.06 3g4sJ1 ASN 126 HA 0.10 0.13 0.91 -0.75 4.76 5.15 3g4sJ1 ASN 126 HB2 0.04 0.03 -0.08 -0.04 2.88 2.84 3g4sJ1 ASN 126 HB3 0.24 -0.07 -0.15 -0.04 2.79 2.77 3g4sJ1 ASN 126 HD21 0.01 0.02 -0.08 -0.04 7.03 6.94 3g4sJ1 ASN 126 HD22 -0.01 -0.02 -0.09 -0.04 7.74 7.58 3g4sJ1 ILE 127 H 0.13 -0.07 0.16 -0.55 8.25 7.92 3g4sJ1 ILE 127 HA 0.06 0.24 0.85 -0.75 4.18 4.59 3g4sJ1 ILE 127 HB 0.04 0.07 -0.16 -0.04 1.89 1.80 3g4sJ1 ILE 127 HG12 -0.08 -0.05 0.03 -0.04 1.49 1.35 3g4sJ1 ILE 127 HG13 -0.06 0.05 0.13 -0.04 1.21 1.29 3g4sJ1 ILE 127 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 3g4sJ1 ILE 127 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 3g4sJ1 LYS 128 H 0.09 -0.04 0.13 -0.55 8.42 8.04 3g4sJ1 LYS 128 HA -0.09 0.18 0.75 -0.75 4.32 4.41 3g4sJ1 LYS 128 HB2 0.05 -0.01 0.21 -0.04 1.87 2.08 3g4sJ1 LYS 128 HB3 0.03 -0.07 0.01 -0.04 1.79 1.73 3g4sJ1 LYS 128 HG2 -0.02 0.01 -0.00 -0.04 1.46 1.41 3g4sJ1 LYS 128 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.40 3g4sJ1 LYS 128 HD2 0.01 0.06 0.02 -0.04 1.69 1.73 3g4sJ1 LYS 128 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 3g4sJ1 LYS 128 HE2 -0.00 -0.11 -0.01 -0.04 2.99 2.83 3g4sJ1 LYS 128 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 3g4sJ1 PHE 129 H -0.33 0.48 0.27 -0.55 8.34 8.21 3g4sJ1 PHE 129 HA -0.00 0.10 0.54 -0.75 4.62 4.50 3g4sJ1 PHE 129 HB2 0.00 -0.05 -0.02 -0.04 3.15 3.04 3g4sJ1 PHE 129 HB3 0.00 0.02 -0.09 -0.04 3.06 2.95 3g4sJ1 PHE 129 HD2 0.00 -0.07 -0.55 -0.04 7.28 6.63 3g4sJ1 PHE 129 HE2 0.01 0.16 -0.24 -0.04 7.38 7.27 3g4sJ1 PHE 129 HZ 0.01 0.02 -0.06 -0.04 7.32 7.24 3g4sJ1 VAL 130 H 0.23 0.41 0.28 -0.55 8.24 8.62 3g4sJ1 VAL 130 HA 0.02 0.19 0.88 -0.75 4.13 4.47 3g4sJ1 VAL 130 HB -0.00 0.02 -0.18 -0.04 2.12 1.91 3g4sJ1 VAL 130 HG13 -0.02 -0.02 0.07 -0.04 0.97 0.96 3g4sJ1 VAL 130 HG23 -0.00 0.05 -0.20 -0.04 0.95 0.76 3g4sJ1 THR 131 H 0.06 0.13 0.21 -0.55 8.28 8.13 3g4sJ1 THR 131 HA 0.08 0.44 0.84 -0.75 4.39 5.00 3g4sJ1 THR 131 HB 0.07 -0.19 0.18 -0.04 4.32 4.35 3g4sJ1 THR 131 HG23 0.05 -0.04 0.16 -0.04 1.22 1.34 3g4sJ1 LEU 132 H -0.01 0.48 0.16 -0.55 8.37 8.45 3g4sJ1 LEU 132 HA -0.07 0.10 0.44 -0.75 4.35 4.07 3g4sJ1 LEU 132 HB2 -0.07 0.17 0.20 -0.04 1.64 1.90 3g4sJ1 LEU 132 HB3 -0.10 -0.06 0.04 -0.04 1.64 1.47 3g4sJ1 LEU 132 HG 0.04 -0.03 -0.11 -0.04 1.64 1.49 3g4sJ1 LEU 132 HD13 0.14 0.04 0.01 -0.04 0.93 1.08 3g4sJ1 LEU 132 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.73 3g4sJ1 GLY 133 H -0.07 0.34 -0.02 -0.55 8.43 8.14 3g4sJ1 GLY 133 HA2 -0.11 0.06 0.47 -0.51 4.01 3.91 3g4sJ1 GLY 133 HA3 0.09 0.08 0.31 -0.51 4.01 3.98 3g4sJ1 GLU 134 H 0.07 0.14 -0.33 -0.55 8.60 7.94 3g4sJ1 GLU 134 HA 0.11 0.10 0.45 -0.75 4.29 4.19 3g4sJ1 GLU 134 HB2 0.04 0.01 0.20 -0.04 2.09 2.31 3g4sJ1 GLU 134 HB3 0.03 0.06 0.01 -0.04 1.99 2.04 3g4sJ1 GLU 134 HG2 0.06 0.06 0.06 -0.04 2.34 2.47 3g4sJ1 GLU 134 HG3 0.08 -0.05 0.04 -0.04 2.34 2.38 3g4sJ1 ILE 135 H 0.01 0.25 -0.33 -0.55 8.25 7.63 3g4sJ1 ILE 135 HA -0.01 0.09 0.49 -0.75 4.18 3.99 3g4sJ1 ILE 135 HB -0.09 0.16 0.14 -0.04 1.89 2.06 3g4sJ1 ILE 135 HG12 -0.13 -0.02 -0.08 -0.04 1.49 1.22 3g4sJ1 ILE 135 HG13 -0.07 0.11 -0.01 -0.04 1.21 1.21 3g4sJ1 ILE 135 HG23 -0.22 0.01 -0.09 -0.04 0.93 0.59 3g4sJ1 ILE 135 HD13 -0.29 -0.02 -0.15 -0.04 0.88 0.38 3g4sJ1 SER 136 H 0.07 0.31 -0.15 -0.55 8.46 8.14 3g4sJ1 SER 136 HA 0.12 0.16 0.31 -0.75 4.49 4.32 3g4sJ1 SER 136 HB2 0.28 0.00 0.12 -0.04 3.95 4.32 3g4sJ1 SER 136 HB3 0.24 -0.13 0.01 -0.04 3.93 4.01 3g4sJ1 GLU 137 H 0.18 0.34 -0.30 -0.55 8.60 8.27 3g4sJ1 GLU 137 HA 0.11 0.08 0.50 -0.75 4.29 4.23 3g4sJ1 GLU 137 HB2 0.12 0.06 0.13 -0.04 2.09 2.36 3g4sJ1 GLU 137 HB3 0.06 0.04 -0.02 -0.04 1.99 2.03 3g4sJ1 GLU 137 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 3g4sJ1 GLU 137 HG3 0.12 -0.06 -0.03 -0.04 2.34 2.33 3g4sJ1 THR 138 H 0.08 0.22 -0.40 -0.55 8.28 7.63 3g4sJ1 THR 138 HA 0.04 0.08 0.47 -0.75 4.39 4.22 3g4sJ1 THR 138 HB 0.04 0.12 0.10 -0.04 4.32 4.54 3g4sJ1 THR 138 HG23 0.03 -0.02 0.03 -0.04 1.22 1.21 3g4sJ1 LEU 139 H 0.09 0.09 -0.26 -0.55 8.37 7.75 3g4sJ1 LEU 139 HA 0.08 0.12 0.56 -0.75 4.35 4.36 3g4sJ1 LEU 139 HB2 0.12 -0.06 0.07 -0.04 1.64 1.73 3g4sJ1 LEU 139 HB3 0.12 0.01 -0.01 -0.04 1.64 1.72 3g4sJ1 LEU 139 HG 0.10 0.15 -0.14 -0.04 1.64 1.71 3g4sJ1 LEU 139 HD13 0.24 0.01 -0.05 -0.04 0.93 1.09 3g4sJ1 LEU 139 HD23 0.13 -0.02 -0.21 -0.04 0.89 0.75 3g4sJ1 GLY 140 H 0.09 0.12 -0.16 -0.55 8.43 7.94 3g4sJ1 GLY 140 HA2 0.05 0.06 0.20 -0.51 4.01 3.81 3g4sJ1 GLY 140 HA3 0.07 0.19 0.87 -0.51 4.01 4.63 3g4sJ1 ALA 141 H 0.12 0.38 0.20 -0.55 8.40 8.55 3g4sJ1 ALA 141 HA 0.10 0.13 0.56 -0.75 4.34 4.38 3g4sJ1 ALA 141 HB3 0.24 -0.04 -0.03 -0.04 1.41 1.53 3g4sJ1 ASN 142 H 0.09 0.15 0.13 -0.55 8.53 8.35 3g4sJ1 ASN 142 HA -0.07 0.20 0.80 -0.75 4.76 4.94 3g4sJ1 ASN 142 HB2 0.01 0.03 0.03 -0.04 2.88 2.90 3g4sJ1 ASN 142 HB3 -0.03 -0.04 0.01 -0.04 2.79 2.68 3g4sJ1 ASN 142 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 3g4sJ1 ASN 142 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 3g4sJ1 LYS 143 H -0.28 0.23 0.05 -0.55 8.42 7.86 3g4sJ1 LYS 143 HA -1.87 -0.05 0.52 -0.75 4.32 2.17 3g4sJ1 LYS 143 HB2 -0.47 0.07 0.10 -0.04 1.87 1.53 3g4sJ1 LYS 143 HB3 -0.43 0.07 0.19 -0.04 1.79 1.57 3g4sJ1 LYS 143 HG2 -1.23 -0.17 -0.12 -0.04 1.46 -0.10 3g4sJ1 LYS 143 HG3 -1.34 -0.02 0.02 -0.04 1.46 0.08 3g4sJ1 LYS 143 HD2 -0.23 0.05 -0.00 -0.04 1.69 1.47 3g4sJ1 LYS 143 HD3 -0.30 0.05 -0.01 -0.04 1.68 1.39 3g4sJ1 LYS 143 HE2 -0.32 -0.09 -0.05 -0.04 2.99 2.49 3g4sJ1 LYS 143 HE3 -0.11 -0.03 -0.03 -0.04 2.99 2.77 3g4sJ1 THR 144 H -0.84 0.17 0.29 -0.55 8.28 7.35 3g4sJ1 THR 144 HA -0.16 0.23 0.77 -0.75 4.39 4.47 3g4sJ1 THR 144 HB -0.03 0.05 -0.06 -0.04 4.32 4.23 3g4sJ1 THR 144 HG23 0.27 0.03 0.06 -0.04 1.22 1.54 3g4sJ1 TRP 145 H -0.79 0.01 -0.15 -0.55 7.97 6.50 3g4sJ1 TRP 145 HA -0.00 0.32 0.69 -0.75 4.62 4.88 3g4sJ1 TRP 145 HB2 0.00 -0.00 0.02 -0.04 3.23 3.21 3g4sJ1 TRP 145 HB3 0.00 0.01 -0.06 -0.04 3.23 3.14 3g4sJ1 TRP 145 HD1 0.01 0.05 -0.00 -0.04 7.22 7.23 3g4sJ1 TRP 145 HE1 0.01 0.02 -0.00 -0.04 10.20 10.19 3g4sJ1 TRP 145 HE3 0.01 0.06 -0.03 -0.04 7.59 7.59 3g4sJ1 TRP 145 HZ2 0.01 0.17 0.05 -0.04 7.44 7.64 3g4sJ1 TRP 145 HZ3 0.02 0.10 0.07 -0.04 7.13 7.27 3g4sJ1 TRP 145 HH2 0.02 0.05 -0.13 -0.04 7.19 7.09