============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 2 0.900 18.082 59.808 27.357 -99.200 -91.000 HIS 6 0.900 18.391 55.537 17.106 -99.200 -91.000 HIS 12 0.900 4.159 39.165 27.641 -99.200 -91.000 PHE 32 1.000 17.596 36.042 11.911 -99.200 -91.000 PHE 36 1.000 12.224 34.798 12.120 -99.200 -91.000 TRP 41 1.040 5.766 35.462 14.263 -99.200 -91.000 TRP6 41 1.020 6.800 37.491 14.906 -99.200 -91.000 HIS 43 0.900 10.950 28.069 17.784 -99.200 -91.000 HIS 49 0.900 8.241 40.319 21.139 -99.200 -91.000 TRP 53 1.040 9.415 51.734 18.995 -99.200 -91.000 TRP6 53 1.020 7.571 51.303 17.610 -99.200 -91.000 HIS 54 0.900 15.683 57.074 13.103 -99.200 -91.000 HIS 55 0.900 12.440 59.370 11.082 -99.200 -91.000 HIS 61 0.900 12.361 41.014 17.900 -99.200 -91.000 TYR 71 0.840 25.244 22.488 34.765 -99.200 -91.000 TYR 80 0.840 17.302 29.659 23.415 -99.200 -91.000 TRP 90 1.040 18.157 52.627 10.746 -99.200 -91.000 TRP6 90 1.020 18.982 54.579 11.759 -99.200 -91.000 TYR 111 0.840 14.012 34.853 32.286 -99.200 -91.000 TYR 126 0.840 24.904 37.070 20.617 -99.200 -91.000 TRP 131 1.040 25.738 37.251 26.171 -99.200 -91.000 TRP6 131 1.020 23.664 36.084 26.305 -99.200 -91.000 TRP 134 1.040 27.133 24.016 26.996 -99.200 -91.000 TRP6 134 1.020 26.819 24.777 29.216 -99.200 -91.000 HIS 135 0.900 34.238 25.970 24.909 -99.200 -91.000 PHE 157 1.000 28.702 32.161 21.913 -99.200 -91.000 TRP 175 1.040 9.128 18.589 21.685 -99.200 -91.000 TRP6 175 1.020 10.608 17.900 20.040 -99.200 -91.000 TRP 181 1.040 19.935 23.230 21.356 -99.200 -91.000 TRP6 181 1.020 20.345 24.019 23.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4gA1 MET 1 HA -0.07 -0.12 0.23 -0.75 4.52 3.80 1m4gA1 MET 1 HB2 -0.04 -0.03 0.06 -0.04 2.15 2.09 1m4gA1 MET 1 HB3 -0.04 -0.02 0.08 -0.04 2.03 2.01 1m4gA1 MET 1 HG2 -0.18 0.09 -0.08 -0.04 2.63 2.42 1m4gA1 MET 1 HG3 -0.10 -0.04 0.01 -0.04 2.56 2.39 1m4gA1 MET 1 HE3 -0.07 -0.01 -0.14 -0.04 2.10 1.85 1m4gA1 HIS 2 H -0.12 0.03 0.09 -0.55 8.41 7.85 1m4gA1 HIS 2 HA -0.00 0.16 0.54 -0.75 4.63 4.58 1m4gA1 HIS 2 HB2 -0.00 -0.09 0.20 -0.04 3.26 3.33 1m4gA1 HIS 2 HB3 0.00 0.07 0.13 -0.04 3.20 3.36 1m4gA1 HIS 2 HD2 0.01 0.05 0.05 -0.04 6.97 7.04 1m4gA1 HIS 2 HE1 0.01 0.06 -0.03 -0.04 7.75 7.75 1m4gA1 THR 3 H 0.16 0.10 0.16 -0.55 8.28 8.15 1m4gA1 THR 3 HA 0.02 0.21 0.38 -0.75 4.39 4.25 1m4gA1 THR 3 HB 0.01 0.02 0.10 -0.04 4.32 4.41 1m4gA1 THR 3 HG23 0.02 0.02 0.08 -0.04 1.22 1.30 1m4gA1 GLN 4 H 0.75 0.02 -0.37 -0.55 8.47 8.32 1m4gA1 GLN 4 HA 0.24 0.03 0.20 -0.75 4.36 4.07 1m4gA1 GLN 4 HB2 0.02 0.21 0.22 -0.04 2.15 2.55 1m4gA1 GLN 4 HB3 0.04 -0.02 0.15 -0.04 2.02 2.14 1m4gA1 GLN 4 HG2 -0.09 0.13 -0.51 -0.04 2.40 1.89 1m4gA1 GLN 4 HG3 -0.06 -0.01 -0.10 -0.04 2.39 2.18 1m4gA1 GLN 4 HE21 -0.65 -0.06 -0.04 -0.04 6.97 6.19 1m4gA1 GLN 4 HE22 -0.46 0.35 -0.13 -0.04 7.69 7.41 1m4gA1 VAL 5 H 0.08 -0.04 -0.25 -0.55 8.24 7.48 1m4gA1 VAL 5 HA -0.03 0.07 0.38 -0.75 4.13 3.79 1m4gA1 VAL 5 HB -0.08 0.01 0.04 -0.04 2.12 2.04 1m4gA1 VAL 5 HG13 -0.10 -0.01 0.00 -0.04 0.97 0.82 1m4gA1 VAL 5 HG23 -0.51 0.01 -0.03 -0.04 0.95 0.38 1m4gA1 HIS 6 H 0.11 0.16 0.24 -0.55 8.41 8.37 1m4gA1 HIS 6 HA -0.01 -0.02 0.33 -0.75 4.63 4.18 1m4gA1 HIS 6 HB2 0.01 0.15 -0.08 -0.04 3.26 3.30 1m4gA1 HIS 6 HB3 -0.03 -0.05 0.17 -0.04 3.20 3.24 1m4gA1 HIS 6 HD2 -0.06 0.18 0.14 -0.04 6.97 7.18 1m4gA1 HIS 6 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 1m4gA1 THR 7 H 0.12 0.47 -0.50 -0.55 8.28 7.83 1m4gA1 THR 7 HA 0.09 0.06 0.65 -0.75 4.39 4.43 1m4gA1 THR 7 HB 0.11 0.09 0.05 -0.04 4.32 4.52 1m4gA1 THR 7 HG23 0.08 0.05 -0.10 -0.04 1.22 1.20 1m4gA1 ALA 8 H 0.06 0.11 0.04 -0.55 8.40 8.07 1m4gA1 ALA 8 HA 0.07 0.19 0.27 -0.75 4.34 4.11 1m4gA1 ALA 8 HB3 0.03 -0.04 -0.14 -0.04 1.41 1.23 1m4gA1 ARG 9 H 0.13 0.56 0.40 -0.55 8.46 8.99 1m4gA1 ARG 9 HA 0.10 0.13 0.75 -0.75 4.34 4.57 1m4gA1 ARG 9 HB2 0.29 -0.07 0.12 -0.04 1.90 2.19 1m4gA1 ARG 9 HB3 0.16 0.02 0.01 -0.04 1.80 1.95 1m4gA1 ARG 9 HG2 0.12 0.04 -0.07 -0.04 1.67 1.73 1m4gA1 ARG 9 HG3 0.23 0.15 0.06 -0.04 1.67 2.07 1m4gA1 ARG 9 HD2 0.17 -0.03 0.01 -0.04 3.22 3.33 1m4gA1 ARG 9 HD3 0.41 -0.07 -0.01 -0.04 3.22 3.50 1m4gA1 LEU 10 H 0.09 0.17 0.15 -0.55 8.37 8.23 1m4gA1 LEU 10 HA 0.09 0.32 0.78 -0.75 4.35 4.78 1m4gA1 LEU 10 HB2 0.07 -0.01 0.13 -0.04 1.64 1.79 1m4gA1 LEU 10 HB3 0.08 -0.02 -0.06 -0.04 1.64 1.59 1m4gA1 LEU 10 HG 0.06 -0.05 -0.25 -0.04 1.64 1.36 1m4gA1 LEU 10 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 1m4gA1 LEU 10 HD23 0.05 0.01 -0.29 -0.04 0.89 0.62 1m4gA1 VAL 11 H 0.14 0.64 0.32 -0.55 8.24 8.80 1m4gA1 VAL 11 HA 0.14 0.12 0.81 -0.75 4.13 4.45 1m4gA1 VAL 11 HB 0.17 -0.02 0.04 -0.04 2.12 2.26 1m4gA1 VAL 11 HG13 0.15 0.05 -0.20 -0.04 0.97 0.93 1m4gA1 VAL 11 HG23 0.19 0.01 -0.29 -0.04 0.95 0.82 1m4gA1 HIS 12 H 0.22 0.14 0.11 -0.55 8.41 8.34 1m4gA1 HIS 12 HA 0.12 0.29 0.59 -0.75 4.63 4.88 1m4gA1 HIS 12 HB2 0.06 0.07 0.09 -0.04 3.26 3.44 1m4gA1 HIS 12 HB3 0.07 -0.11 0.03 -0.04 3.20 3.15 1m4gA1 HIS 12 HD2 0.04 0.00 -0.09 -0.04 6.97 6.88 1m4gA1 HIS 12 HE1 0.03 0.03 0.01 -0.04 7.75 7.78 1m4gA1 THR 13 H -0.50 0.52 0.29 -0.55 8.28 8.04 1m4gA1 THR 13 HA 0.10 0.08 0.35 -0.75 4.39 4.18 1m4gA1 THR 13 HB -0.09 0.01 0.14 -0.04 4.32 4.34 1m4gA1 THR 13 HG23 0.04 0.03 -0.05 -0.04 1.22 1.20 1m4gA1 ALA 14 H 0.68 0.09 -0.21 -0.55 8.40 8.42 1m4gA1 ALA 14 HA 0.14 0.09 0.31 -0.75 4.34 4.12 1m4gA1 ALA 14 HB3 0.15 0.01 0.04 -0.04 1.41 1.56 1m4gA1 ASP 15 H 0.20 0.37 -0.53 -0.55 8.40 7.89 1m4gA1 ASP 15 HA 0.09 0.18 0.79 -0.75 4.63 4.93 1m4gA1 ASP 15 HB2 0.14 0.02 0.06 -0.04 2.71 2.88 1m4gA1 ASP 15 HB3 0.09 -0.03 0.15 -0.04 2.70 2.87 1m4gA1 LEU 16 H 0.09 0.52 -0.25 -0.55 8.37 8.19 1m4gA1 LEU 16 HA 0.09 0.03 0.66 -0.75 4.35 4.39 1m4gA1 LEU 16 HB2 0.04 0.11 0.13 -0.04 1.64 1.87 1m4gA1 LEU 16 HB3 0.04 -0.09 -0.06 -0.04 1.64 1.48 1m4gA1 LEU 16 HG 0.00 0.12 -0.09 -0.04 1.64 1.63 1m4gA1 LEU 16 HD13 -0.43 -0.01 -0.03 -0.04 0.93 0.41 1m4gA1 LEU 16 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.71 1m4gA1 ASP 17 H 0.10 0.07 0.16 -0.55 8.40 8.18 1m4gA1 ASP 17 HA 0.06 0.24 0.58 -0.75 4.63 4.76 1m4gA1 ASP 17 HB2 0.05 -0.01 0.18 -0.04 2.71 2.89 1m4gA1 ASP 17 HB3 0.06 0.15 0.11 -0.04 2.70 2.97 1m4gA1 SER 18 H 0.05 0.20 0.16 -0.55 8.46 8.32 1m4gA1 SER 18 HA 0.05 0.14 0.37 -0.75 4.49 4.30 1m4gA1 SER 18 HB2 0.02 0.03 0.02 -0.04 3.95 3.99 1m4gA1 SER 18 HB3 0.04 0.09 0.12 -0.04 3.93 4.13 1m4gA1 GLU 19 H 0.05 0.09 -0.17 -0.55 8.60 8.02 1m4gA1 GLU 19 HA 0.02 0.12 0.40 -0.75 4.29 4.07 1m4gA1 GLU 19 HB2 0.04 0.04 0.08 -0.04 2.09 2.21 1m4gA1 GLU 19 HB3 0.07 -0.03 0.07 -0.04 1.99 2.05 1m4gA1 GLU 19 HG2 0.08 0.05 -0.04 -0.04 2.34 2.39 1m4gA1 GLU 19 HG3 0.07 -0.01 -0.24 -0.04 2.34 2.12 1m4gA1 THR 20 H 0.09 0.08 -0.21 -0.55 8.28 7.69 1m4gA1 THR 20 HA 0.06 0.08 0.47 -0.75 4.39 4.24 1m4gA1 THR 20 HB 0.11 0.06 0.06 -0.04 4.32 4.51 1m4gA1 THR 20 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1m4gA1 ARG 21 H 0.05 0.56 -0.22 -0.55 8.46 8.29 1m4gA1 ARG 21 HA 0.09 0.03 0.39 -0.75 4.34 4.09 1m4gA1 ARG 21 HB2 0.08 0.21 -0.01 -0.04 1.90 2.13 1m4gA1 ARG 21 HB3 0.07 0.04 0.04 -0.04 1.80 1.92 1m4gA1 ARG 21 HG2 0.34 -0.03 -0.07 -0.04 1.67 1.87 1m4gA1 ARG 21 HG3 0.26 -0.02 0.01 -0.04 1.67 1.88 1m4gA1 ARG 21 HD2 0.10 0.10 -0.05 -0.04 3.22 3.33 1m4gA1 ARG 21 HD3 0.11 -0.03 -0.10 -0.04 3.22 3.17 1m4gA1 GLN 22 H -0.02 0.54 -0.22 -0.55 8.47 8.23 1m4gA1 GLN 22 HA -0.19 0.01 0.37 -0.75 4.36 3.80 1m4gA1 GLN 22 HB2 -0.05 0.08 0.11 -0.04 2.15 2.25 1m4gA1 GLN 22 HB3 -0.09 -0.05 0.01 -0.04 2.02 1.85 1m4gA1 GLN 22 HG2 -0.06 -0.05 0.02 -0.04 2.40 2.27 1m4gA1 GLN 22 HG3 -0.02 0.36 0.14 -0.04 2.39 2.83 1m4gA1 GLN 22 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1m4gA1 GLN 22 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.60 1m4gA1 ASP 23 H -0.05 0.52 -0.15 -0.55 8.40 8.17 1m4gA1 ASP 23 HA -0.09 0.01 0.48 -0.75 4.63 4.28 1m4gA1 ASP 23 HB2 -0.03 0.09 0.17 -0.04 2.71 2.91 1m4gA1 ASP 23 HB3 -0.09 0.06 0.18 -0.04 2.70 2.80 1m4gA1 ILE 24 H -0.10 0.69 -0.11 -0.55 8.25 8.18 1m4gA1 ILE 24 HA -0.16 -0.01 0.38 -0.75 4.18 3.65 1m4gA1 ILE 24 HB 0.07 0.09 0.13 -0.04 1.89 2.14 1m4gA1 ILE 24 HG12 -0.10 -0.05 -0.01 -0.04 1.49 1.29 1m4gA1 ILE 24 HG13 -0.12 0.12 0.08 -0.04 1.21 1.24 1m4gA1 ILE 24 HG23 -0.19 -0.01 -0.18 -0.04 0.93 0.50 1m4gA1 ILE 24 HD13 -0.07 -0.02 -0.12 -0.04 0.88 0.62 1m4gA1 ARG 25 H -0.37 0.61 -0.13 -0.55 8.46 8.02 1m4gA1 ARG 25 HA -0.67 0.00 0.30 -0.75 4.34 3.21 1m4gA1 ARG 25 HB2 -2.02 0.04 0.09 -0.04 1.90 -0.03 1m4gA1 ARG 25 HB3 -0.69 0.06 0.14 -0.04 1.80 1.26 1m4gA1 ARG 25 HG2 -0.54 -0.01 -0.19 -0.04 1.67 0.88 1m4gA1 ARG 25 HG3 -1.03 -0.04 0.00 -0.04 1.67 0.56 1m4gA1 ARG 25 HD2 -1.99 0.01 -0.04 -0.04 3.22 1.16 1m4gA1 ARG 25 HD3 -0.66 -0.00 -0.04 -0.04 3.22 2.48 1m4gA1 GLN 26 H -0.25 0.68 -0.09 -0.55 8.47 8.27 1m4gA1 GLN 26 HA -0.17 0.01 0.46 -0.75 4.36 3.91 1m4gA1 GLN 26 HB2 -0.09 -0.06 0.06 -0.04 2.15 2.01 1m4gA1 GLN 26 HB3 -0.13 -0.00 0.10 -0.04 2.02 1.94 1m4gA1 GLN 26 HG2 -0.08 -0.06 0.01 -0.04 2.40 2.23 1m4gA1 GLN 26 HG3 -0.12 0.18 0.23 -0.04 2.39 2.63 1m4gA1 GLN 26 HE21 -0.05 -0.06 0.00 -0.04 6.97 6.83 1m4gA1 GLN 26 HE22 -0.07 0.00 0.13 -0.04 7.69 7.71 1m4gA1 MET 27 H -0.15 0.63 -0.15 -0.55 8.47 8.26 1m4gA1 MET 27 HA -0.08 -0.03 0.45 -0.75 4.52 4.11 1m4gA1 MET 27 HB2 -0.10 0.06 0.15 -0.04 2.15 2.22 1m4gA1 MET 27 HB3 -0.12 0.05 0.11 -0.04 2.03 2.02 1m4gA1 MET 27 HG2 -0.05 -0.12 0.03 -0.04 2.63 2.45 1m4gA1 MET 27 HG3 -0.08 0.28 -0.01 -0.04 2.56 2.72 1m4gA1 MET 27 HE3 -0.04 0.01 -0.41 -0.04 2.10 1.61 1m4gA1 VAL 28 H -0.19 0.80 -0.05 -0.55 8.24 8.25 1m4gA1 VAL 28 HA -0.09 -0.02 0.31 -0.75 4.13 3.57 1m4gA1 VAL 28 HB -0.37 0.07 0.04 -0.04 2.12 1.82 1m4gA1 VAL 28 HG13 -0.46 -0.02 -0.18 -0.04 0.97 0.27 1m4gA1 VAL 28 HG23 -0.18 0.02 -0.03 -0.04 0.95 0.72 1m4gA1 THR 29 H -0.27 0.74 -0.15 -0.55 8.28 8.05 1m4gA1 THR 29 HA -0.09 -0.02 0.29 -0.75 4.39 3.82 1m4gA1 THR 29 HB -0.08 0.04 0.13 -0.04 4.32 4.37 1m4gA1 THR 29 HG23 0.09 -0.02 -0.04 -0.04 1.22 1.21 1m4gA1 GLY 30 H -0.07 0.67 -0.16 -0.55 8.43 8.33 1m4gA1 GLY 30 HA2 -0.00 -0.05 0.41 -0.51 4.01 3.86 1m4gA1 GLY 30 HA3 -0.03 0.06 0.33 -0.51 4.01 3.85 1m4gA1 ALA 31 H -0.06 0.59 -0.22 -0.55 8.40 8.15 1m4gA1 ALA 31 HA -0.10 -0.03 0.51 -0.75 4.34 3.97 1m4gA1 ALA 31 HB3 -0.18 0.01 0.03 -0.04 1.41 1.23 1m4gA1 PHE 32 H 0.12 0.44 -0.42 -0.55 8.34 7.93 1m4gA1 PHE 32 HA 0.03 0.11 0.61 -0.75 4.62 4.61 1m4gA1 PHE 32 HB2 0.10 0.09 -0.08 -0.04 3.15 3.22 1m4gA1 PHE 32 HB3 0.14 0.02 0.05 -0.04 3.06 3.24 1m4gA1 PHE 32 HD2 -0.05 0.15 -0.01 -0.04 7.28 7.33 1m4gA1 PHE 32 HE2 0.05 -0.05 -0.13 -0.04 7.38 7.21 1m4gA1 PHE 32 HZ 0.10 -0.04 -0.02 -0.04 7.32 7.31 1m4gA1 ALA 33 H 0.01 0.39 -0.68 -0.55 8.40 7.57 1m4gA1 ALA 33 HA 0.02 0.07 0.30 -0.75 4.34 3.98 1m4gA1 ALA 33 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 1m4gA1 GLY 34 H 0.10 0.42 -0.18 -0.55 8.43 8.22 1m4gA1 GLY 34 HA2 0.09 0.00 0.23 -0.51 4.01 3.82 1m4gA1 GLY 34 HA3 0.06 0.05 0.38 -0.51 4.01 3.99 1m4gA1 ASP 35 H 0.17 0.57 -0.68 -0.55 8.40 7.91 1m4gA1 ASP 35 HA 0.08 0.03 0.52 -0.75 4.63 4.50 1m4gA1 ASP 35 HB2 0.10 0.02 0.11 -0.04 2.71 2.90 1m4gA1 ASP 35 HB3 0.19 0.15 0.23 -0.04 2.70 3.24 1m4gA1 PHE 36 H 0.13 0.57 -0.26 -0.55 8.34 8.23 1m4gA1 PHE 36 HA -0.11 0.04 0.65 -0.75 4.62 4.45 1m4gA1 PHE 36 HB2 0.04 0.09 -0.40 -0.04 3.15 2.84 1m4gA1 PHE 36 HB3 0.02 -0.03 -0.01 -0.04 3.06 3.01 1m4gA1 PHE 36 HD2 -0.39 0.03 -0.10 -0.04 7.28 6.78 1m4gA1 PHE 36 HE2 0.09 -0.05 -0.13 -0.04 7.38 7.26 1m4gA1 PHE 36 HZ 0.19 0.07 -0.26 -0.04 7.32 7.29 1m4gA1 THR 37 H -0.32 0.09 0.06 -0.55 8.28 7.56 1m4gA1 THR 37 HA -0.07 0.26 0.54 -0.75 4.39 4.36 1m4gA1 THR 37 HB -0.11 -0.06 0.21 -0.04 4.32 4.32 1m4gA1 THR 37 HG23 -0.08 0.06 0.02 -0.04 1.22 1.17 1m4gA1 GLU 38 H -0.07 0.20 0.18 -0.55 8.60 8.37 1m4gA1 GLU 38 HA 0.03 0.16 0.41 -0.75 4.29 4.14 1m4gA1 GLU 38 HB2 -0.04 -0.05 0.10 -0.04 2.09 2.06 1m4gA1 GLU 38 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 1m4gA1 GLU 38 HG2 0.00 0.05 0.06 -0.04 2.34 2.42 1m4gA1 GLU 38 HG3 -0.02 -0.02 0.11 -0.04 2.34 2.38 1m4gA1 THR 39 H -0.17 0.05 -0.12 -0.55 8.28 7.49 1m4gA1 THR 39 HA -0.27 0.14 0.50 -0.75 4.39 4.01 1m4gA1 THR 39 HB -0.26 -0.07 0.01 -0.04 4.32 3.96 1m4gA1 THR 39 HG23 -0.47 0.02 -0.34 -0.04 1.22 0.39 1m4gA1 ASP 40 H -0.41 -0.06 -0.26 -0.55 8.40 7.12 1m4gA1 ASP 40 HA -0.48 0.13 0.42 -0.75 4.63 3.94 1m4gA1 ASP 40 HB2 -1.26 0.08 -0.00 -0.04 2.71 1.48 1m4gA1 ASP 40 HB3 -1.23 0.06 -0.06 -0.04 2.70 1.43 1m4gA1 TRP 41 H -0.19 0.44 -0.35 -0.55 7.97 7.32 1m4gA1 TRP 41 HA 0.18 0.05 0.42 -0.75 4.62 4.52 1m4gA1 TRP 41 HB2 0.20 0.02 0.02 -0.04 3.23 3.43 1m4gA1 TRP 41 HB3 -0.05 0.10 0.12 -0.04 3.23 3.36 1m4gA1 TRP 41 HD1 -0.00 0.01 -0.10 -0.04 7.22 7.09 1m4gA1 TRP 41 HE1 0.01 -0.01 -0.09 -0.04 10.20 10.07 1m4gA1 TRP 41 HE3 0.29 0.02 -0.05 -0.04 7.59 7.81 1m4gA1 TRP 41 HZ2 -0.02 -0.02 -0.05 -0.04 7.44 7.31 1m4gA1 TRP 41 HZ3 -0.17 0.02 -0.19 -0.04 7.13 6.75 1m4gA1 TRP 41 HH2 -0.12 -0.01 -0.03 -0.04 7.19 6.98 1m4gA1 GLU 42 H -0.12 0.42 -0.14 -0.55 8.60 8.21 1m4gA1 GLU 42 HA -0.29 -0.02 0.30 -0.75 4.29 3.53 1m4gA1 GLU 42 HB2 -0.10 0.00 0.15 -0.04 2.09 2.10 1m4gA1 GLU 42 HB3 -0.21 0.11 0.08 -0.04 1.99 1.93 1m4gA1 GLU 42 HG2 -0.09 -0.03 0.07 -0.04 2.34 2.26 1m4gA1 GLU 42 HG3 -0.05 -0.06 0.01 -0.04 2.34 2.20 1m4gA1 HIS 43 H -0.33 0.40 -0.46 -0.55 8.41 7.48 1m4gA1 HIS 43 HA -0.16 0.06 0.34 -0.75 4.63 4.12 1m4gA1 HIS 43 HB2 -0.13 0.10 0.06 -0.04 3.26 3.25 1m4gA1 HIS 43 HB3 -0.08 -0.05 0.01 -0.04 3.20 3.03 1m4gA1 HIS 43 HD2 -0.17 -0.07 -0.15 -0.04 6.97 6.52 1m4gA1 HIS 43 HE1 -0.19 -0.06 -0.07 -0.04 7.75 7.38 1m4gA1 THR 44 H -0.25 0.58 -0.48 -0.55 8.28 7.58 1m4gA1 THR 44 HA -0.05 0.08 0.53 -0.75 4.39 4.20 1m4gA1 THR 44 HB 0.06 -0.09 -0.01 -0.04 4.32 4.24 1m4gA1 THR 44 HG23 0.24 0.02 -0.12 -0.04 1.22 1.32 1m4gA1 LEU 45 H -0.27 0.49 -0.30 -0.55 8.37 7.75 1m4gA1 LEU 45 HA -0.15 0.03 0.61 -0.75 4.35 4.10 1m4gA1 LEU 45 HB2 -0.18 0.15 0.09 -0.04 1.64 1.66 1m4gA1 LEU 45 HB3 -0.13 -0.10 0.00 -0.04 1.64 1.38 1m4gA1 LEU 45 HG -0.76 0.19 -0.00 -0.04 1.64 1.02 1m4gA1 LEU 45 HD13 -0.17 -0.02 -0.03 -0.04 0.93 0.66 1m4gA1 LEU 45 HD23 -0.43 -0.02 -0.12 -0.04 0.89 0.28 1m4gA1 GLY 46 H -0.12 0.04 0.19 -0.55 8.43 8.00 1m4gA1 GLY 46 HA2 -0.04 -0.04 0.35 -0.51 4.01 3.77 1m4gA1 GLY 46 HA3 -0.06 0.26 0.81 -0.51 4.01 4.51 1m4gA1 GLY 47 H -0.28 0.11 -0.06 -0.55 8.43 7.65 1m4gA1 GLY 47 HA2 -0.05 0.21 0.97 -0.51 4.01 4.62 1m4gA1 GLY 47 HA3 -0.11 0.26 0.43 -0.51 4.01 4.08 1m4gA1 MET 48 H -0.07 0.57 0.29 -0.55 8.47 8.71 1m4gA1 MET 48 HA -0.01 0.10 0.75 -0.75 4.52 4.61 1m4gA1 MET 48 HB2 0.03 0.02 0.12 -0.04 2.15 2.29 1m4gA1 MET 48 HB3 0.05 0.00 -0.13 -0.04 2.03 1.91 1m4gA1 MET 48 HG2 0.12 0.00 -0.06 -0.04 2.63 2.65 1m4gA1 MET 48 HG3 0.09 0.06 -0.07 -0.04 2.56 2.60 1m4gA1 MET 48 HE3 0.10 -0.00 -0.23 -0.04 2.10 1.93 1m4gA1 HIS 49 H 0.15 0.75 0.30 -0.55 8.41 9.06 1m4gA1 HIS 49 HA -0.08 0.18 0.93 -0.75 4.63 4.90 1m4gA1 HIS 49 HB2 0.07 0.01 0.15 -0.04 3.26 3.45 1m4gA1 HIS 49 HB3 0.12 0.00 -0.05 -0.04 3.20 3.23 1m4gA1 HIS 49 HD2 -0.04 0.09 -0.05 -0.04 6.97 6.92 1m4gA1 HIS 49 HE1 -0.17 0.02 -0.16 -0.04 7.75 7.40 1m4gA1 ALA 50 H -0.13 0.88 0.41 -0.55 8.40 9.01 1m4gA1 ALA 50 HA 0.04 0.21 0.68 -0.75 4.34 4.51 1m4gA1 ALA 50 HB3 -0.03 -0.03 0.03 -0.04 1.41 1.34 1m4gA1 LEU 51 H 0.06 0.62 0.30 -0.55 8.37 8.80 1m4gA1 LEU 51 HA -0.09 0.27 1.03 -0.75 4.35 4.81 1m4gA1 LEU 51 HB2 0.06 -0.00 0.08 -0.04 1.64 1.74 1m4gA1 LEU 51 HB3 -0.46 -0.04 -0.05 -0.04 1.64 1.05 1m4gA1 LEU 51 HG 0.10 0.14 -0.26 -0.04 1.64 1.58 1m4gA1 LEU 51 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.82 1m4gA1 LEU 51 HD23 0.07 0.03 -0.16 -0.04 0.89 0.78 1m4gA1 ILE 52 H -0.19 0.56 0.28 -0.55 8.25 8.36 1m4gA1 ILE 52 HA 0.04 0.26 0.91 -0.75 4.18 4.63 1m4gA1 ILE 52 HB -0.17 -0.10 0.06 -0.04 1.89 1.63 1m4gA1 ILE 52 HG12 0.01 0.11 -0.40 -0.04 1.49 1.16 1m4gA1 ILE 52 HG13 -0.05 -0.06 -0.45 -0.04 1.21 0.60 1m4gA1 ILE 52 HG23 -0.15 0.00 -0.15 -0.04 0.93 0.59 1m4gA1 ILE 52 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.64 1m4gA1 TRP 53 H 0.30 0.23 0.13 -0.55 7.97 8.08 1m4gA1 TRP 53 HA -0.04 0.30 0.85 -0.75 4.62 4.97 1m4gA1 TRP 53 HB2 -0.01 0.03 0.06 -0.04 3.23 3.27 1m4gA1 TRP 53 HB3 -0.01 -0.10 -0.10 -0.04 3.23 2.98 1m4gA1 TRP 53 HD1 0.01 0.09 -0.08 -0.04 7.22 7.21 1m4gA1 TRP 53 HE1 0.02 0.05 -0.10 -0.04 10.20 10.13 1m4gA1 TRP 53 HE3 0.01 -0.10 -0.41 -0.04 7.59 7.04 1m4gA1 TRP 53 HZ2 0.02 0.01 -0.07 -0.04 7.44 7.36 1m4gA1 TRP 53 HZ3 0.01 0.24 -0.17 -0.04 7.13 7.16 1m4gA1 TRP 53 HH2 0.01 -0.06 -0.06 -0.04 7.19 7.04 1m4gA1 HIS 54 H 0.16 0.65 0.20 -0.55 8.41 8.88 1m4gA1 HIS 54 HA -0.01 0.09 0.60 -0.75 4.63 4.56 1m4gA1 HIS 54 HB2 -0.55 0.05 -0.12 -0.04 3.26 2.60 1m4gA1 HIS 54 HB3 -0.34 0.00 0.04 -0.04 3.20 2.86 1m4gA1 HIS 54 HD2 -0.26 0.00 -0.16 -0.04 6.97 6.51 1m4gA1 HIS 54 HE1 0.16 0.01 0.00 -0.04 7.75 7.88 1m4gA1 HIS 55 H -0.16 0.18 0.09 -0.55 8.41 7.98 1m4gA1 HIS 55 HA -0.02 0.05 0.34 -0.75 4.63 4.26 1m4gA1 HIS 55 HB2 0.18 0.14 -0.09 -0.04 3.26 3.46 1m4gA1 HIS 55 HB3 0.09 0.03 0.23 -0.04 3.20 3.50 1m4gA1 HIS 55 HD2 0.26 0.02 -0.04 -0.04 6.97 7.17 1m4gA1 HIS 55 HE1 -0.00 0.02 0.01 -0.04 7.75 7.74 1m4gA1 GLY 56 H 0.21 0.03 -0.25 -0.55 8.43 7.87 1m4gA1 GLY 56 HA2 0.25 -0.01 0.23 -0.51 4.01 3.97 1m4gA1 GLY 56 HA3 0.17 0.12 0.40 -0.51 4.01 4.19 1m4gA1 ALA 57 H 0.25 0.43 -0.38 -0.55 8.40 8.16 1m4gA1 ALA 57 HA 0.10 0.15 0.84 -0.75 4.34 4.67 1m4gA1 ALA 57 HB3 0.09 0.04 -0.04 -0.04 1.41 1.46 1m4gA1 ILE 58 H -0.18 0.16 0.09 -0.55 8.25 7.78 1m4gA1 ILE 58 HA -0.55 0.17 0.67 -0.75 4.18 3.72 1m4gA1 ILE 58 HB -0.24 -0.00 0.06 -0.04 1.89 1.67 1m4gA1 ILE 58 HG12 -0.55 -0.05 -0.01 -0.04 1.49 0.83 1m4gA1 ILE 58 HG13 -0.41 0.03 -0.03 -0.04 1.21 0.76 1m4gA1 ILE 58 HG23 -0.25 -0.02 -0.12 -0.04 0.93 0.51 1m4gA1 ILE 58 HD13 -1.59 0.00 -0.14 -0.04 0.88 -0.89 1m4gA1 ILE 59 H -0.27 0.61 0.34 -0.55 8.25 8.38 1m4gA1 ILE 59 HA -0.12 0.18 0.99 -0.75 4.18 4.47 1m4gA1 ILE 59 HB -0.48 -0.07 0.11 -0.04 1.89 1.41 1m4gA1 ILE 59 HG12 -0.43 0.06 -0.22 -0.04 1.49 0.86 1m4gA1 ILE 59 HG13 -0.46 0.00 -0.24 -0.04 1.21 0.47 1m4gA1 ILE 59 HG23 -0.35 0.02 -0.16 -0.04 0.93 0.40 1m4gA1 ILE 59 HD13 -1.58 -0.00 -0.12 -0.04 0.88 -0.87 1m4gA1 ALA 60 H -0.19 0.34 0.20 -0.55 8.40 8.20 1m4gA1 ALA 60 HA -0.06 0.27 0.74 -0.75 4.34 4.54 1m4gA1 ALA 60 HB3 -0.11 -0.02 -0.03 -0.04 1.41 1.22 1m4gA1 HIS 61 H 0.03 0.64 0.37 -0.55 8.41 8.91 1m4gA1 HIS 61 HA -0.03 0.35 0.89 -0.75 4.63 5.09 1m4gA1 HIS 61 HB2 -0.05 -0.05 -0.11 -0.04 3.26 3.02 1m4gA1 HIS 61 HB3 -0.00 0.00 0.01 -0.04 3.20 3.17 1m4gA1 HIS 61 HD2 0.10 -0.04 -0.07 -0.04 6.97 6.92 1m4gA1 HIS 61 HE1 0.13 0.03 -0.10 -0.04 7.75 7.76 1m4gA1 ALA 62 H -0.54 0.52 0.31 -0.55 8.40 8.14 1m4gA1 ALA 62 HA -0.16 0.16 0.28 -0.75 4.34 3.86 1m4gA1 ALA 62 HB3 -0.08 -0.01 -0.05 -0.04 1.41 1.23 1m4gA1 ALA 63 H -0.11 0.68 0.28 -0.55 8.40 8.71 1m4gA1 ALA 63 HA -0.26 0.22 1.15 -0.75 4.34 4.69 1m4gA1 ALA 63 HB3 -0.14 -0.01 0.03 -0.04 1.41 1.25 1m4gA1 VAL 64 H -0.14 0.71 0.29 -0.55 8.24 8.55 1m4gA1 VAL 64 HA -0.06 0.30 0.88 -0.75 4.13 4.49 1m4gA1 VAL 64 HB 0.03 -0.07 0.16 -0.04 2.12 2.21 1m4gA1 VAL 64 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 1m4gA1 VAL 64 HG23 0.03 0.01 -0.16 -0.04 0.95 0.78 1m4gA1 ILE 65 H -0.05 0.69 0.27 -0.55 8.25 8.61 1m4gA1 ILE 65 HA -0.07 0.05 0.84 -0.75 4.18 4.25 1m4gA1 ILE 65 HB -0.08 0.06 -0.06 -0.04 1.89 1.76 1m4gA1 ILE 65 HG12 -0.03 0.22 -0.05 -0.04 1.49 1.58 1m4gA1 ILE 65 HG13 0.02 0.08 0.08 -0.04 1.21 1.34 1m4gA1 ILE 65 HG23 -0.13 -0.03 -0.44 -0.04 0.93 0.29 1m4gA1 ILE 65 HD13 -0.10 -0.03 -0.40 -0.04 0.88 0.31 1m4gA1 GLN 66 H -0.02 0.14 0.12 -0.55 8.47 8.16 1m4gA1 GLN 66 HA -0.24 0.34 0.94 -0.75 4.36 4.65 1m4gA1 GLN 66 HB2 0.22 -0.01 0.05 -0.04 2.15 2.37 1m4gA1 GLN 66 HB3 0.06 -0.04 0.16 -0.04 2.02 2.16 1m4gA1 GLN 66 HG2 0.03 -0.05 -0.30 -0.04 2.40 2.03 1m4gA1 GLN 66 HG3 0.09 0.10 0.05 -0.04 2.39 2.59 1m4gA1 GLN 66 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.97 1m4gA1 GLN 66 HE22 0.08 -0.01 -0.05 -0.04 7.69 7.66 1m4gA1 ARG 67 H -0.13 0.66 0.39 -0.55 8.46 8.83 1m4gA1 ARG 67 HA -0.10 0.11 0.53 -0.75 4.34 4.13 1m4gA1 ARG 67 HB2 -0.23 -0.06 0.15 -0.04 1.90 1.71 1m4gA1 ARG 67 HB3 -0.21 0.09 -0.17 -0.04 1.80 1.47 1m4gA1 ARG 67 HG2 -0.15 0.02 -0.18 -0.04 1.67 1.31 1m4gA1 ARG 67 HG3 -0.23 -0.01 -0.36 -0.04 1.67 1.03 1m4gA1 ARG 67 HD2 -0.56 0.03 -0.16 -0.04 3.22 2.49 1m4gA1 ARG 67 HD3 -0.88 -0.07 -0.17 -0.04 3.22 2.06 1m4gA1 ARG 68 H -0.13 0.16 0.19 -0.55 8.46 8.14 1m4gA1 ARG 68 HA -0.05 0.42 1.01 -0.75 4.34 4.98 1m4gA1 ARG 68 HB2 -0.07 -0.07 0.06 -0.04 1.90 1.78 1m4gA1 ARG 68 HB3 -0.04 -0.01 -0.14 -0.04 1.80 1.58 1m4gA1 ARG 68 HG2 -0.03 -0.06 -0.20 -0.04 1.67 1.34 1m4gA1 ARG 68 HG3 -0.02 -0.02 -0.07 -0.04 1.67 1.52 1m4gA1 ARG 68 HD2 0.00 0.01 -0.29 -0.04 3.22 2.90 1m4gA1 ARG 68 HD3 0.00 0.15 -0.18 -0.04 3.22 3.15 1m4gA1 LEU 69 H -0.04 0.52 0.22 -0.55 8.37 8.53 1m4gA1 LEU 69 HA -0.13 0.17 0.87 -0.75 4.35 4.51 1m4gA1 LEU 69 HB2 -0.04 -0.02 -0.05 -0.04 1.64 1.49 1m4gA1 LEU 69 HB3 -0.04 0.00 -0.17 -0.04 1.64 1.40 1m4gA1 LEU 69 HG -0.05 -0.02 -0.32 -0.04 1.64 1.21 1m4gA1 LEU 69 HD13 0.12 -0.00 -0.21 -0.04 0.93 0.80 1m4gA1 LEU 69 HD23 -0.27 0.03 -0.14 -0.04 0.89 0.48 1m4gA1 ILE 70 H -0.03 0.81 0.20 -0.55 8.25 8.68 1m4gA1 ILE 70 HA 0.04 0.35 0.72 -0.75 4.18 4.54 1m4gA1 ILE 70 HB 0.00 -0.01 0.06 -0.04 1.89 1.91 1m4gA1 ILE 70 HG12 -0.00 0.01 -0.27 -0.04 1.49 1.18 1m4gA1 ILE 70 HG13 -0.03 -0.01 -0.23 -0.04 1.21 0.90 1m4gA1 ILE 70 HG23 0.01 -0.03 -0.36 -0.04 0.93 0.52 1m4gA1 ILE 70 HD13 -0.02 0.00 -0.13 -0.04 0.88 0.69 1m4gA1 TYR 71 H 0.15 0.74 0.27 -0.55 8.29 8.89 1m4gA1 TYR 71 HA 0.06 0.21 0.85 -0.75 4.56 4.92 1m4gA1 TYR 71 HB2 0.01 0.02 -0.13 -0.04 3.06 2.92 1m4gA1 TYR 71 HB3 0.04 0.04 0.11 -0.04 2.98 3.13 1m4gA1 TYR 71 HD2 0.19 0.07 -0.05 -0.04 7.15 7.31 1m4gA1 TYR 71 HE2 0.22 0.11 0.02 -0.04 6.85 7.16 1m4gA1 ARG 72 H -0.23 0.24 0.10 -0.55 8.46 8.02 1m4gA1 ARG 72 HA -0.15 0.04 0.32 -0.75 4.34 3.79 1m4gA1 ARG 72 HB2 -0.43 0.10 -0.18 -0.04 1.90 1.35 1m4gA1 ARG 72 HB3 -0.15 0.03 0.23 -0.04 1.80 1.87 1m4gA1 ARG 72 HG2 -0.23 0.01 0.09 -0.04 1.67 1.51 1m4gA1 ARG 72 HG3 -0.70 -0.01 0.06 -0.04 1.67 0.97 1m4gA1 ARG 72 HD2 -0.21 -0.02 0.04 -0.04 3.22 3.00 1m4gA1 ARG 72 HD3 -0.46 0.01 0.01 -0.04 3.22 2.74 1m4gA1 GLY 73 H -0.02 0.06 -0.36 -0.55 8.43 7.56 1m4gA1 GLY 73 HA2 -0.00 -0.01 0.19 -0.51 4.01 3.67 1m4gA1 GLY 73 HA3 -0.01 0.11 0.41 -0.51 4.01 4.01 1m4gA1 ASN 74 H 0.05 0.51 -0.61 -0.55 8.53 7.94 1m4gA1 ASN 74 HA 0.04 0.10 0.55 -0.75 4.76 4.70 1m4gA1 ASN 74 HB2 0.17 0.08 0.11 -0.04 2.88 3.20 1m4gA1 ASN 74 HB3 0.09 -0.02 -0.08 -0.04 2.79 2.73 1m4gA1 ASN 74 HD21 0.04 -0.01 -0.03 -0.04 7.03 7.00 1m4gA1 ASN 74 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.68 1m4gA1 ALA 75 H 0.03 0.19 0.09 -0.55 8.40 8.16 1m4gA1 ALA 75 HA 0.02 0.09 0.46 -0.75 4.34 4.16 1m4gA1 ALA 75 HB3 0.00 0.00 0.04 -0.04 1.41 1.42 1m4gA1 LEU 76 H 0.03 0.66 0.31 -0.55 8.37 8.83 1m4gA1 LEU 76 HA 0.03 0.04 0.48 -0.75 4.35 4.14 1m4gA1 LEU 76 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 1m4gA1 LEU 76 HB3 0.01 -0.00 -0.06 -0.04 1.64 1.54 1m4gA1 LEU 76 HG 0.09 0.11 0.07 -0.04 1.64 1.86 1m4gA1 LEU 76 HD13 -0.07 -0.02 -0.12 -0.04 0.93 0.68 1m4gA1 LEU 76 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.80 1m4gA1 ARG 77 H 0.05 0.13 0.21 -0.55 8.46 8.29 1m4gA1 ARG 77 HA 0.06 0.15 0.64 -0.75 4.34 4.43 1m4gA1 ARG 77 HB2 0.06 0.03 0.19 -0.04 1.90 2.14 1m4gA1 ARG 77 HB3 0.12 -0.12 0.29 -0.04 1.80 2.05 1m4gA1 ARG 77 HG2 0.32 0.03 -0.04 -0.04 1.67 1.95 1m4gA1 ARG 77 HG3 0.11 0.00 0.06 -0.04 1.67 1.80 1m4gA1 ARG 77 HD2 0.07 -0.00 0.03 -0.04 3.22 3.28 1m4gA1 ARG 77 HD3 0.04 -0.04 0.05 -0.04 3.22 3.23 1m4gA1 CYS 78 H -0.02 0.72 0.43 -0.55 8.50 9.08 1m4gA1 CYS 78 HA -0.04 0.26 0.99 -0.75 4.58 5.03 1m4gA1 CYS 78 HB2 -0.01 -0.06 -0.24 -0.04 2.97 2.62 1m4gA1 CYS 78 HB3 -0.06 0.03 -0.12 -0.04 2.97 2.78 1m4gA1 GLY 79 H -0.26 0.58 0.35 -0.55 8.43 8.55 1m4gA1 GLY 79 HA2 -0.90 0.20 0.70 -0.51 4.01 3.51 1m4gA1 GLY 79 HA3 -0.62 -0.02 0.28 -0.51 4.01 3.15 1m4gA1 TYR 80 H -0.08 0.82 0.27 -0.55 8.29 8.74 1m4gA1 TYR 80 HA -0.03 0.23 0.76 -0.75 4.56 4.77 1m4gA1 TYR 80 HB2 -0.14 -0.02 -0.13 -0.04 3.06 2.73 1m4gA1 TYR 80 HB3 -0.13 -0.00 -0.00 -0.04 2.98 2.81 1m4gA1 TYR 80 HD2 -0.05 -0.00 -0.25 -0.04 7.15 6.81 1m4gA1 TYR 80 HE2 0.15 -0.04 -0.17 -0.04 6.85 6.76 1m4gA1 VAL 81 H -0.51 0.55 0.42 -0.55 8.24 8.15 1m4gA1 VAL 81 HA -0.09 0.36 0.80 -0.75 4.13 4.44 1m4gA1 VAL 81 HB -0.31 -0.09 0.12 -0.04 2.12 1.80 1m4gA1 VAL 81 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.66 1m4gA1 VAL 81 HG23 0.01 0.04 -0.07 -0.04 0.95 0.88 1m4gA1 GLU 82 H -0.03 0.76 0.43 -0.55 8.60 9.21 1m4gA1 GLU 82 HA 0.04 0.14 1.03 -0.75 4.29 4.75 1m4gA1 GLU 82 HB2 0.05 0.03 0.01 -0.04 2.09 2.14 1m4gA1 GLU 82 HB3 0.12 -0.03 -0.16 -0.04 1.99 1.88 1m4gA1 GLU 82 HG2 0.15 -0.08 -0.49 -0.04 2.34 1.88 1m4gA1 GLU 82 HG3 0.09 0.32 -0.14 -0.04 2.34 2.57 1m4gA1 GLY 83 H 0.17 0.17 0.13 -0.55 8.43 8.36 1m4gA1 GLY 83 HA2 0.33 0.06 0.23 -0.51 4.01 4.12 1m4gA1 GLY 83 HA3 0.36 0.07 0.26 -0.51 4.01 4.19 1m4gA1 VAL 84 H 0.23 0.03 -0.17 -0.55 8.24 7.78 1m4gA1 VAL 84 HA 0.09 0.26 0.61 -0.75 4.13 4.33 1m4gA1 VAL 84 HB 0.14 -0.05 0.08 -0.04 2.12 2.24 1m4gA1 VAL 84 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.75 1m4gA1 VAL 84 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.82 1m4gA1 ALA 85 H 0.07 0.59 0.41 -0.55 8.40 8.91 1m4gA1 ALA 85 HA -0.13 0.06 0.67 -0.75 4.34 4.19 1m4gA1 ALA 85 HB3 0.01 0.02 -0.19 -0.04 1.41 1.20 1m4gA1 VAL 86 H -0.10 0.29 0.12 -0.55 8.24 8.00 1m4gA1 VAL 86 HA -0.05 0.22 0.91 -0.75 4.13 4.46 1m4gA1 VAL 86 HB -0.05 -0.05 0.08 -0.04 2.12 2.05 1m4gA1 VAL 86 HG13 0.02 0.04 -0.18 -0.04 0.97 0.81 1m4gA1 VAL 86 HG23 -0.06 -0.05 -0.16 -0.04 0.95 0.64 1m4gA1 ARG 87 H -0.01 0.65 0.15 -0.55 8.46 8.69 1m4gA1 ARG 87 HA -0.02 0.07 0.41 -0.75 4.34 4.05 1m4gA1 ARG 87 HB2 0.00 0.11 0.15 -0.04 1.90 2.13 1m4gA1 ARG 87 HB3 0.16 -0.08 0.08 -0.04 1.80 1.92 1m4gA1 ARG 87 HG2 0.05 -0.14 0.02 -0.04 1.67 1.55 1m4gA1 ARG 87 HG3 -0.00 0.06 0.08 -0.04 1.67 1.77 1m4gA1 ARG 87 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1m4gA1 ARG 87 HD3 0.02 0.16 0.04 -0.04 3.22 3.40 1m4gA1 ALA 88 H -0.02 0.17 0.18 -0.55 8.40 8.18 1m4gA1 ALA 88 HA -0.03 0.11 0.16 -0.75 4.34 3.82 1m4gA1 ALA 88 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 1m4gA1 ASP 89 H 0.00 0.07 -0.17 -0.55 8.40 7.75 1m4gA1 ASP 89 HA -0.14 0.13 0.49 -0.75 4.63 4.36 1m4gA1 ASP 89 HB2 -0.27 0.04 0.09 -0.04 2.71 2.53 1m4gA1 ASP 89 HB3 -0.09 -0.00 0.07 -0.04 2.70 2.64 1m4gA1 TRP 90 H 0.11 0.47 -0.32 -0.55 7.97 7.69 1m4gA1 TRP 90 HA -0.11 0.22 0.74 -0.75 4.62 4.72 1m4gA1 TRP 90 HB2 -0.12 0.08 0.06 -0.04 3.23 3.21 1m4gA1 TRP 90 HB3 -0.15 -0.08 0.11 -0.04 3.23 3.07 1m4gA1 TRP 90 HD1 -0.10 -0.05 -0.10 -0.04 7.22 6.93 1m4gA1 TRP 90 HE1 -0.13 0.00 -0.09 -0.04 10.20 9.94 1m4gA1 TRP 90 HE3 -0.19 -0.03 0.02 -0.04 7.59 7.34 1m4gA1 TRP 90 HZ2 -0.95 -0.02 -0.05 -0.04 7.44 6.38 1m4gA1 TRP 90 HZ3 -0.08 0.01 -0.02 -0.04 7.13 7.00 1m4gA1 TRP 90 HH2 -0.46 -0.01 -0.02 -0.04 7.19 6.65 1m4gA1 ARG 91 H -0.02 0.34 -0.30 -0.55 8.46 7.94 1m4gA1 ARG 91 HA 0.01 -0.09 0.43 -0.75 4.34 3.94 1m4gA1 ARG 91 HB2 -0.04 0.22 0.11 -0.04 1.90 2.14 1m4gA1 ARG 91 HB3 -0.05 -0.06 0.04 -0.04 1.80 1.70 1m4gA1 ARG 91 HG2 -0.05 -0.13 -0.01 -0.04 1.67 1.44 1m4gA1 ARG 91 HG3 -0.02 0.13 -0.26 -0.04 1.67 1.48 1m4gA1 ARG 91 HD2 -0.06 0.03 0.05 -0.04 3.22 3.20 1m4gA1 ARG 91 HD3 -0.07 -0.05 0.03 -0.04 3.22 3.08 1m4gA1 GLY 92 H -0.03 0.04 0.18 -0.55 8.43 8.07 1m4gA1 GLY 92 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.83 1m4gA1 GLY 92 HA3 -0.04 0.22 0.59 -0.51 4.01 4.28 1m4gA1 GLN 93 H 0.01 0.06 -0.13 -0.55 8.47 7.87 1m4gA1 GLN 93 HA 0.02 0.32 0.98 -0.75 4.36 4.93 1m4gA1 GLN 93 HB2 0.10 -0.08 -0.01 -0.04 2.15 2.12 1m4gA1 GLN 93 HB3 0.08 0.02 0.14 -0.04 2.02 2.23 1m4gA1 GLN 93 HG2 0.01 0.07 -0.24 -0.04 2.40 2.20 1m4gA1 GLN 93 HG3 0.07 0.17 -0.27 -0.04 2.39 2.32 1m4gA1 GLN 93 HE21 -0.23 -0.05 -0.02 -0.04 6.97 6.64 1m4gA1 GLN 93 HE22 -0.17 0.09 -0.07 -0.04 7.69 7.50 1m4gA1 ARG 94 H -0.01 0.04 -0.07 -0.55 8.46 7.86 1m4gA1 ARG 94 HA -0.03 -0.04 0.32 -0.75 4.34 3.84 1m4gA1 ARG 94 HB2 0.01 0.28 -0.23 -0.04 1.90 1.91 1m4gA1 ARG 94 HB3 -0.00 -0.03 0.16 -0.04 1.80 1.88 1m4gA1 ARG 94 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1m4gA1 ARG 94 HG3 -0.01 -0.00 -0.23 -0.04 1.67 1.38 1m4gA1 ARG 94 HD2 0.00 0.05 -0.10 -0.04 3.22 3.13 1m4gA1 ARG 94 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 1m4gA1 LEU 95 H 0.00 0.09 -0.29 -0.55 8.37 7.62 1m4gA1 LEU 95 HA -0.02 0.18 0.54 -0.75 4.35 4.29 1m4gA1 LEU 95 HB2 -0.03 -0.03 0.03 -0.04 1.64 1.57 1m4gA1 LEU 95 HB3 -0.09 -0.00 -0.05 -0.04 1.64 1.46 1m4gA1 LEU 95 HG 0.00 0.04 -0.04 -0.04 1.64 1.60 1m4gA1 LEU 95 HD13 -0.21 0.02 -0.04 -0.04 0.93 0.67 1m4gA1 LEU 95 HD23 -0.20 0.01 0.01 -0.04 0.89 0.67 1m4gA1 VAL 96 H -0.05 0.05 -0.22 -0.55 8.24 7.47 1m4gA1 VAL 96 HA -0.05 0.09 0.37 -0.75 4.13 3.78 1m4gA1 VAL 96 HB -0.10 -0.01 0.01 -0.04 2.12 1.99 1m4gA1 VAL 96 HG13 -0.12 0.00 -0.16 -0.04 0.97 0.65 1m4gA1 VAL 96 HG23 -0.14 0.02 -0.08 -0.04 0.95 0.71 1m4gA1 SER 97 H -0.03 0.22 -0.53 -0.55 8.46 7.58 1m4gA1 SER 97 HA -0.00 0.07 0.40 -0.75 4.49 4.20 1m4gA1 SER 97 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.91 1m4gA1 SER 97 HB3 0.00 0.21 0.12 -0.04 3.93 4.22 1m4gA1 ALA 98 H 0.00 0.28 -0.10 -0.55 8.40 8.03 1m4gA1 ALA 98 HA 0.03 0.06 0.48 -0.75 4.34 4.16 1m4gA1 ALA 98 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1m4gA1 LEU 99 H -0.01 0.46 -0.17 -0.55 8.37 8.10 1m4gA1 LEU 99 HA 0.00 0.01 0.34 -0.75 4.35 3.95 1m4gA1 LEU 99 HB2 -0.02 0.12 0.07 -0.04 1.64 1.77 1m4gA1 LEU 99 HB3 -0.02 -0.03 -0.17 -0.04 1.64 1.38 1m4gA1 LEU 99 HG -0.04 0.05 -0.13 -0.04 1.64 1.48 1m4gA1 LEU 99 HD13 -0.04 -0.00 -0.15 -0.04 0.93 0.69 1m4gA1 LEU 99 HD23 -0.05 -0.02 -0.38 -0.04 0.89 0.39 1m4gA1 LEU 100 H 0.02 0.63 -0.20 -0.55 8.37 8.28 1m4gA1 LEU 100 HA 0.10 -0.03 0.40 -0.75 4.35 4.07 1m4gA1 LEU 100 HB2 0.07 0.09 0.05 -0.04 1.64 1.81 1m4gA1 LEU 100 HB3 0.20 -0.01 -0.02 -0.04 1.64 1.77 1m4gA1 LEU 100 HG 0.01 0.08 -0.01 -0.04 1.64 1.67 1m4gA1 LEU 100 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.65 1m4gA1 LEU 100 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.80 1m4gA1 ASP 101 H 0.06 0.48 -0.27 -0.55 8.40 8.12 1m4gA1 ASP 101 HA 0.08 0.05 0.49 -0.75 4.63 4.50 1m4gA1 ASP 101 HB2 0.05 0.12 0.17 -0.04 2.71 3.01 1m4gA1 ASP 101 HB3 0.05 -0.04 -0.00 -0.04 2.70 2.67 1m4gA1 ALA 102 H 0.05 0.39 -0.27 -0.55 8.40 8.03 1m4gA1 ALA 102 HA 0.06 0.06 0.37 -0.75 4.34 4.07 1m4gA1 ALA 102 HB3 0.05 0.03 0.00 -0.04 1.41 1.44 1m4gA1 VAL 103 H 0.07 0.55 -0.05 -0.55 8.24 8.26 1m4gA1 VAL 103 HA 0.08 0.02 0.36 -0.75 4.13 3.83 1m4gA1 VAL 103 HB 0.15 0.04 0.08 -0.04 2.12 2.35 1m4gA1 VAL 103 HG13 0.20 -0.01 -0.25 -0.04 0.97 0.88 1m4gA1 VAL 103 HG23 0.02 0.04 -0.13 -0.04 0.95 0.85 1m4gA1 GLU 104 H 0.15 0.75 -0.19 -0.55 8.60 8.76 1m4gA1 GLU 104 HA 0.11 -0.01 0.43 -0.75 4.29 4.07 1m4gA1 GLU 104 HB2 0.11 0.12 0.14 -0.04 2.09 2.42 1m4gA1 GLU 104 HB3 0.05 -0.02 0.02 -0.04 1.99 2.00 1m4gA1 GLU 104 HG2 0.20 -0.05 -0.02 -0.04 2.34 2.44 1m4gA1 GLU 104 HG3 0.37 -0.06 0.02 -0.04 2.34 2.64 1m4gA1 GLN 105 H 0.07 0.46 -0.32 -0.55 8.47 8.13 1m4gA1 GLN 105 HA 0.03 0.01 0.40 -0.75 4.36 4.05 1m4gA1 GLN 105 HB2 0.04 0.05 0.12 -0.04 2.15 2.32 1m4gA1 GLN 105 HB3 0.05 0.16 0.16 -0.04 2.02 2.35 1m4gA1 GLN 105 HG2 0.03 -0.02 -0.24 -0.04 2.40 2.13 1m4gA1 GLN 105 HG3 0.03 -0.03 0.01 -0.04 2.39 2.35 1m4gA1 GLN 105 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.90 1m4gA1 GLN 105 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1m4gA1 VAL 106 H 0.08 0.46 -0.25 -0.55 8.24 7.97 1m4gA1 VAL 106 HA 0.05 0.02 0.39 -0.75 4.13 3.82 1m4gA1 VAL 106 HB 0.12 0.16 0.14 -0.04 2.12 2.50 1m4gA1 VAL 106 HG13 0.21 -0.02 -0.15 -0.04 0.97 0.97 1m4gA1 VAL 106 HG23 0.07 0.02 -0.02 -0.04 0.95 0.98 1m4gA1 MET 107 H 0.11 0.46 -0.18 -0.55 8.47 8.32 1m4gA1 MET 107 HA 0.32 -0.05 0.30 -0.75 4.52 4.33 1m4gA1 MET 107 HB2 0.01 0.16 0.11 -0.04 2.15 2.38 1m4gA1 MET 107 HB3 0.02 -0.03 -0.11 -0.04 2.03 1.86 1m4gA1 MET 107 HG2 0.13 0.28 0.02 -0.04 2.63 3.02 1m4gA1 MET 107 HG3 -0.00 -0.08 -0.00 -0.04 2.56 2.43 1m4gA1 MET 107 HE3 0.16 0.01 -0.14 -0.04 2.10 2.08 1m4gA1 ARG 108 H 0.02 0.56 -0.10 -0.55 8.46 8.38 1m4gA1 ARG 108 HA -0.01 0.05 0.36 -0.75 4.34 3.98 1m4gA1 ARG 108 HB2 0.00 0.06 0.08 -0.04 1.90 2.00 1m4gA1 ARG 108 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 1m4gA1 ARG 108 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.58 1m4gA1 ARG 108 HG3 -0.01 0.21 0.06 -0.04 1.67 1.89 1m4gA1 ARG 108 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1m4gA1 ARG 108 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1m4gA1 GLY 109 H -0.01 0.36 -0.40 -0.55 8.43 7.84 1m4gA1 GLY 109 HA2 -0.04 0.06 0.53 -0.51 4.01 4.05 1m4gA1 GLY 109 HA3 -0.03 -0.04 0.30 -0.51 4.01 3.72 1m4gA1 ALA 110 H -0.12 0.27 -0.17 -0.55 8.40 7.84 1m4gA1 ALA 110 HA -0.24 0.19 1.10 -0.75 4.34 4.64 1m4gA1 ALA 110 HB3 -0.56 -0.02 -0.08 -0.04 1.41 0.71 1m4gA1 TYR 111 H -0.06 0.58 0.21 -0.55 8.29 8.46 1m4gA1 TYR 111 HA -0.00 0.14 0.92 -0.75 4.56 4.87 1m4gA1 TYR 111 HB2 -0.01 -0.02 -0.01 -0.04 3.06 2.99 1m4gA1 TYR 111 HB3 0.00 0.05 0.17 -0.04 2.98 3.15 1m4gA1 TYR 111 HD2 0.01 -0.02 -0.26 -0.04 7.15 6.84 1m4gA1 TYR 111 HE2 0.01 -0.04 -0.16 -0.04 6.85 6.62 1m4gA1 GLN 112 H 0.16 0.54 0.36 -0.55 8.47 8.98 1m4gA1 GLN 112 HA 0.03 0.20 0.72 -0.75 4.36 4.55 1m4gA1 GLN 112 HB2 0.04 -0.01 0.16 -0.04 2.15 2.31 1m4gA1 GLN 112 HB3 0.02 -0.05 0.08 -0.04 2.02 2.03 1m4gA1 GLN 112 HG2 0.02 0.10 0.06 -0.04 2.40 2.54 1m4gA1 GLN 112 HG3 0.05 0.01 0.11 -0.04 2.39 2.52 1m4gA1 GLN 112 HE21 0.03 -0.02 0.02 -0.04 6.97 6.95 1m4gA1 GLN 112 HE22 0.02 0.07 0.04 -0.04 7.69 7.78 1m4gA1 LEU 113 H 0.08 0.32 0.18 -0.55 8.37 8.41 1m4gA1 LEU 113 HA -0.04 0.26 0.54 -0.75 4.35 4.35 1m4gA1 LEU 113 HB2 -0.04 -0.02 -0.17 -0.04 1.64 1.37 1m4gA1 LEU 113 HB3 -0.02 0.00 -0.25 -0.04 1.64 1.33 1m4gA1 LEU 113 HG 0.01 -0.00 -0.59 -0.04 1.64 1.02 1m4gA1 LEU 113 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1m4gA1 LEU 113 HD23 0.00 0.01 -0.27 -0.04 0.89 0.59 1m4gA1 GLY 114 H -0.19 0.55 0.27 -0.55 8.43 8.52 1m4gA1 GLY 114 HA2 0.01 0.29 1.00 -0.51 4.01 4.80 1m4gA1 GLY 114 HA3 -0.06 0.00 0.40 -0.51 4.01 3.84 1m4gA1 ALA 115 H 0.13 0.62 0.39 -0.55 8.40 9.00 1m4gA1 ALA 115 HA 0.37 0.31 0.61 -0.75 4.34 4.87 1m4gA1 ALA 115 HB3 0.28 -0.02 -0.05 -0.04 1.41 1.58 1m4gA1 LEU 116 H 0.04 0.51 0.38 -0.55 8.37 8.75 1m4gA1 LEU 116 HA -0.99 0.09 0.62 -0.75 4.35 3.33 1m4gA1 LEU 116 HB2 -0.43 0.05 0.08 -0.04 1.64 1.30 1m4gA1 LEU 116 HB3 -0.50 0.06 -0.05 -0.04 1.64 1.11 1m4gA1 LEU 116 HG -0.53 0.02 -0.17 -0.04 1.64 0.92 1m4gA1 LEU 116 HD13 -0.62 -0.01 -0.31 -0.04 0.93 -0.05 1m4gA1 LEU 116 HD23 -1.59 0.00 -0.17 -0.04 0.89 -0.91 1m4gA1 SER 117 H -0.08 0.28 0.11 -0.55 8.46 8.22 1m4gA1 SER 117 HA 0.08 0.24 0.74 -0.75 4.49 4.80 1m4gA1 SER 117 HB2 0.30 -0.02 -0.03 -0.04 3.95 4.16 1m4gA1 SER 117 HB3 0.26 -0.07 0.13 -0.04 3.93 4.21 1m4gA1 SER 118 H 0.12 0.70 0.15 -0.55 8.46 8.89 1m4gA1 SER 118 HA 0.08 -0.02 0.55 -0.75 4.49 4.34 1m4gA1 SER 118 HB2 -0.10 -0.05 -0.05 -0.04 3.95 3.71 1m4gA1 SER 118 HB3 0.16 0.16 0.08 -0.04 3.93 4.29 1m4gA1 SER 119 H 0.13 0.08 0.18 -0.55 8.46 8.30 1m4gA1 SER 119 HA 0.10 0.16 0.59 -0.75 4.49 4.58 1m4gA1 SER 119 HB2 0.09 0.01 0.16 -0.04 3.95 4.17 1m4gA1 SER 119 HB3 0.19 0.12 0.17 -0.04 3.93 4.37 1m4gA1 ALA 120 H 0.06 0.18 0.18 -0.55 8.40 8.27 1m4gA1 ALA 120 HA 0.06 0.17 0.38 -0.75 4.34 4.19 1m4gA1 ALA 120 HB3 0.04 0.03 0.13 -0.04 1.41 1.56 1m4gA1 ARG 121 H 0.00 0.08 -0.15 -0.55 8.46 7.84 1m4gA1 ARG 121 HA -0.03 0.11 0.33 -0.75 4.34 4.00 1m4gA1 ARG 121 HB2 -0.05 0.01 -0.01 -0.04 1.90 1.81 1m4gA1 ARG 121 HB3 -0.05 0.03 0.09 -0.04 1.80 1.83 1m4gA1 ARG 121 HG2 -0.01 0.05 0.03 -0.04 1.67 1.69 1m4gA1 ARG 121 HG3 -0.00 -0.11 0.10 -0.04 1.67 1.61 1m4gA1 ARG 121 HD2 -0.04 0.02 0.03 -0.04 3.22 3.19 1m4gA1 ARG 121 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 1m4gA1 ALA 122 H -0.04 0.26 -0.46 -0.55 8.40 7.61 1m4gA1 ALA 122 HA -0.23 0.14 0.78 -0.75 4.34 4.28 1m4gA1 ALA 122 HB3 -0.25 0.00 0.02 -0.04 1.41 1.14 1m4gA1 ARG 123 H -0.05 0.43 -0.20 -0.55 8.46 8.08 1m4gA1 ARG 123 HA -0.39 0.02 0.31 -0.75 4.34 3.53 1m4gA1 ARG 123 HB2 0.04 0.09 0.14 -0.04 1.90 2.14 1m4gA1 ARG 123 HB3 0.17 0.01 0.02 -0.04 1.80 1.96 1m4gA1 ARG 123 HG2 0.24 -0.02 -0.02 -0.04 1.67 1.83 1m4gA1 ARG 123 HG3 0.06 0.15 -0.03 -0.04 1.67 1.81 1m4gA1 ARG 123 HD2 0.12 -0.07 0.06 -0.04 3.22 3.28 1m4gA1 ARG 123 HD3 0.25 0.15 0.07 -0.04 3.22 3.64 1m4gA1 ARG 124 H -0.08 0.20 -0.25 -0.55 8.46 7.78 1m4gA1 ARG 124 HA -0.03 0.10 0.43 -0.75 4.34 4.09 1m4gA1 ARG 124 HB2 -0.03 0.01 0.04 -0.04 1.90 1.89 1m4gA1 ARG 124 HB3 -0.02 0.02 0.06 -0.04 1.80 1.82 1m4gA1 ARG 124 HG2 -0.08 0.06 0.00 -0.04 1.67 1.61 1m4gA1 ARG 124 HG3 -0.09 -0.00 -0.18 -0.04 1.67 1.36 1m4gA1 ARG 124 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1m4gA1 ARG 124 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 1m4gA1 LEU 125 H -0.26 0.22 -0.32 -0.55 8.37 7.46 1m4gA1 LEU 125 HA -0.16 0.04 0.38 -0.75 4.35 3.85 1m4gA1 LEU 125 HB2 -0.68 0.07 0.08 -0.04 1.64 1.06 1m4gA1 LEU 125 HB3 -0.32 -0.06 0.01 -0.04 1.64 1.23 1m4gA1 LEU 125 HG -0.25 0.03 0.12 -0.04 1.64 1.49 1m4gA1 LEU 125 HD13 -0.26 -0.02 0.00 -0.04 0.93 0.61 1m4gA1 LEU 125 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 1m4gA1 TYR 126 H -0.53 0.44 -0.11 -0.55 8.29 7.55 1m4gA1 TYR 126 HA -0.32 0.01 0.25 -0.75 4.56 3.74 1m4gA1 TYR 126 HB2 -0.91 0.12 0.04 -0.04 3.06 2.27 1m4gA1 TYR 126 HB3 -0.63 -0.02 -0.10 -0.04 2.98 2.18 1m4gA1 TYR 126 HD2 -0.82 0.03 -0.16 -0.04 7.15 6.16 1m4gA1 TYR 126 HE2 -0.38 -0.05 -0.11 -0.04 6.85 6.27 1m4gA1 ALA 127 H -0.11 0.49 -0.14 -0.55 8.40 8.10 1m4gA1 ALA 127 HA 0.28 0.32 0.37 -0.75 4.34 4.57 1m4gA1 ALA 127 HB3 0.18 -0.01 0.09 -0.04 1.41 1.62 1m4gA1 SER 128 H 0.02 0.45 -0.32 -0.55 8.46 8.06 1m4gA1 SER 128 HA 0.06 0.02 0.32 -0.75 4.49 4.13 1m4gA1 SER 128 HB2 0.02 -0.08 0.10 -0.04 3.95 3.95 1m4gA1 SER 128 HB3 0.00 0.03 0.13 -0.04 3.93 4.06 1m4gA1 ARG 129 H 0.15 0.40 -0.38 -0.55 8.46 8.08 1m4gA1 ARG 129 HA 0.12 0.11 0.73 -0.75 4.34 4.54 1m4gA1 ARG 129 HB2 0.39 0.06 0.06 -0.04 1.90 2.36 1m4gA1 ARG 129 HB3 0.31 -0.05 0.10 -0.04 1.80 2.12 1m4gA1 ARG 129 HG2 0.10 -0.01 -0.01 -0.04 1.67 1.70 1m4gA1 ARG 129 HG3 0.06 0.06 -0.05 -0.04 1.67 1.70 1m4gA1 ARG 129 HD2 0.03 -0.10 -0.08 -0.04 3.22 3.04 1m4gA1 ARG 129 HD3 0.13 -0.01 -0.09 -0.04 3.22 3.21 1m4gA1 GLY 130 H 0.20 0.53 -0.29 -0.55 8.43 8.32 1m4gA1 GLY 130 HA2 0.11 -0.00 0.27 -0.51 4.01 3.87 1m4gA1 GLY 130 HA3 0.08 0.13 0.69 -0.51 4.01 4.40 1m4gA1 TRP 131 H 0.59 0.28 -0.12 -0.55 7.97 8.18 1m4gA1 TRP 131 HA 0.11 0.14 0.61 -0.75 4.62 4.73 1m4gA1 TRP 131 HB2 0.18 -0.08 -0.27 -0.04 3.23 3.02 1m4gA1 TRP 131 HB3 0.25 -0.04 -0.24 -0.04 3.23 3.15 1m4gA1 TRP 131 HD1 0.10 0.07 -0.16 -0.04 7.22 7.19 1m4gA1 TRP 131 HE1 0.08 -0.00 -0.11 -0.04 10.20 10.13 1m4gA1 TRP 131 HE3 0.04 -0.01 -0.66 -0.04 7.59 6.92 1m4gA1 TRP 131 HZ2 -0.00 -0.02 -0.14 -0.04 7.44 7.24 1m4gA1 TRP 131 HZ3 -0.10 -0.03 -0.53 -0.04 7.13 6.43 1m4gA1 TRP 131 HH2 -0.09 0.01 -0.13 -0.04 7.19 6.94 1m4gA1 LEU 132 H 0.23 0.66 0.36 -0.55 8.37 9.08 1m4gA1 LEU 132 HA 0.16 0.21 0.75 -0.75 4.35 4.71 1m4gA1 LEU 132 HB2 0.07 -0.10 0.14 -0.04 1.64 1.71 1m4gA1 LEU 132 HB3 -0.01 0.03 0.04 -0.04 1.64 1.65 1m4gA1 LEU 132 HG 0.04 0.13 0.11 -0.04 1.64 1.87 1m4gA1 LEU 132 HD13 -0.00 -0.03 0.05 -0.04 0.93 0.90 1m4gA1 LEU 132 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 1m4gA1 PRO 133 HA -1.31 0.15 0.61 -0.51 4.44 3.37 1m4gA1 PRO 133 HB2 -0.64 0.05 -0.09 -0.04 2.28 1.56 1m4gA1 PRO 133 HB3 -0.52 0.01 0.05 -0.04 2.02 1.52 1m4gA1 PRO 133 HG2 -0.43 -0.03 0.11 -0.04 2.03 1.64 1m4gA1 PRO 133 HG3 -0.06 0.02 0.07 -0.04 2.03 2.02 1m4gA1 PRO 133 HD2 0.01 0.06 0.26 -0.04 3.68 3.97 1m4gA1 PRO 133 HD3 0.17 0.19 0.18 -0.04 3.65 4.16 1m4gA1 TRP 134 H -0.31 0.77 0.30 -0.55 7.97 8.18 1m4gA1 TRP 134 HA -0.21 0.04 0.69 -0.75 4.62 4.39 1m4gA1 TRP 134 HB2 -0.19 -0.05 -0.07 -0.04 3.23 2.88 1m4gA1 TRP 134 HB3 -0.27 -0.07 0.12 -0.04 3.23 2.97 1m4gA1 TRP 134 HD1 -0.12 0.20 -0.29 -0.04 7.22 6.97 1m4gA1 TRP 134 HE1 0.04 0.37 -0.25 -0.04 10.20 10.32 1m4gA1 TRP 134 HE3 -0.05 0.02 -0.13 -0.04 7.59 7.38 1m4gA1 TRP 134 HZ2 0.24 0.06 -0.33 -0.04 7.44 7.37 1m4gA1 TRP 134 HZ3 -0.07 -0.03 -0.19 -0.04 7.13 6.80 1m4gA1 TRP 134 HH2 -0.03 -0.07 -0.25 -0.04 7.19 6.80 1m4gA1 HIS 135 H -0.64 0.39 0.28 -0.55 8.41 7.90 1m4gA1 HIS 135 HA -0.14 0.09 0.70 -0.75 4.63 4.53 1m4gA1 HIS 135 HB2 -0.29 -0.00 0.03 -0.04 3.26 2.95 1m4gA1 HIS 135 HB3 -0.15 -0.06 0.04 -0.04 3.20 2.99 1m4gA1 HIS 135 HD2 -0.22 -0.06 -0.03 -0.04 6.97 6.62 1m4gA1 HIS 135 HE1 -0.06 -0.03 -0.03 -0.04 7.75 7.59 1m4gA1 GLY 136 H -0.63 0.29 0.04 -0.55 8.43 7.58 1m4gA1 GLY 136 HA2 0.04 0.05 0.42 -0.51 4.01 4.01 1m4gA1 GLY 136 HA3 0.15 0.31 -0.07 -0.51 4.01 3.88 1m4gA1 PRO 137 HA 0.08 0.01 0.48 -0.51 4.44 4.50 1m4gA1 PRO 137 HB2 0.08 0.01 -0.03 -0.04 2.28 2.30 1m4gA1 PRO 137 HB3 0.07 0.03 0.10 -0.04 2.02 2.17 1m4gA1 PRO 137 HG2 0.12 -0.08 0.07 -0.04 2.03 2.10 1m4gA1 PRO 137 HG3 0.08 0.02 0.05 -0.04 2.03 2.13 1m4gA1 PRO 137 HD2 0.15 0.16 -0.10 -0.04 3.68 3.86 1m4gA1 PRO 137 HD3 0.08 0.14 0.14 -0.04 3.65 3.97 1m4gA1 THR 138 H 0.02 0.08 0.19 -0.55 8.28 8.02 1m4gA1 THR 138 HA 0.06 0.34 0.99 -0.75 4.39 5.04 1m4gA1 THR 138 HB -0.41 0.03 0.08 -0.04 4.32 3.98 1m4gA1 THR 138 HG23 -0.47 0.03 -0.06 -0.04 1.22 0.68 1m4gA1 SER 139 H 0.40 0.61 0.46 -0.55 8.46 9.38 1m4gA1 SER 139 HA 0.22 0.00 0.75 -0.75 4.49 4.70 1m4gA1 SER 139 HB2 0.10 0.04 -0.16 -0.04 3.95 3.89 1m4gA1 SER 139 HB3 0.11 -0.01 -0.29 -0.04 3.93 3.70 1m4gA1 VAL 140 H 0.11 0.72 0.35 -0.55 8.24 8.87 1m4gA1 VAL 140 HA -0.08 0.27 0.71 -0.75 4.13 4.28 1m4gA1 VAL 140 HB -0.08 -0.03 -0.08 -0.04 2.12 1.89 1m4gA1 VAL 140 HG13 0.18 -0.00 -0.02 -0.04 0.97 1.08 1m4gA1 VAL 140 HG23 0.14 0.04 -0.39 -0.04 0.95 0.69 1m4gA1 LEU 141 H -0.03 0.71 0.08 -0.55 8.37 8.59 1m4gA1 LEU 141 HA -0.03 0.04 0.52 -0.75 4.35 4.12 1m4gA1 LEU 141 HB2 -0.03 -0.01 -0.01 -0.04 1.64 1.55 1m4gA1 LEU 141 HB3 -0.02 -0.03 0.20 -0.04 1.64 1.74 1m4gA1 LEU 141 HG -0.05 0.01 -0.08 -0.04 1.64 1.48 1m4gA1 LEU 141 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.73 1m4gA1 LEU 141 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 1m4gA1 ALA 142 H -0.09 0.40 -0.16 -0.55 8.40 8.01 1m4gA1 ALA 142 HA -0.63 0.09 0.42 -0.75 4.34 3.46 1m4gA1 ALA 142 HB3 -0.45 0.04 0.04 -0.04 1.41 0.99 1m4gA1 PRO 143 HA -0.29 0.11 0.31 -0.51 4.44 4.07 1m4gA1 PRO 143 HB2 -0.35 0.01 0.01 -0.04 2.28 1.91 1m4gA1 PRO 143 HB3 -0.25 0.04 0.08 -0.04 2.02 1.85 1m4gA1 PRO 143 HG2 -0.62 0.03 0.04 -0.04 2.03 1.43 1m4gA1 PRO 143 HG3 -0.67 0.06 0.05 -0.04 2.03 1.43 1m4gA1 PRO 143 HD2 -1.40 0.09 0.16 -0.04 3.68 2.49 1m4gA1 PRO 143 HD3 -2.80 0.12 0.20 -0.04 3.65 1.12 1m4gA1 THR 144 H -0.32 0.04 -0.40 -0.55 8.28 7.06 1m4gA1 THR 144 HA -0.13 0.14 0.71 -0.75 4.39 4.37 1m4gA1 THR 144 HB -0.09 0.01 0.07 -0.04 4.32 4.27 1m4gA1 THR 144 HG23 -0.13 -0.02 -0.04 -0.04 1.22 0.99 1m4gA1 GLY 145 H -0.17 0.59 -0.30 -0.55 8.43 8.00 1m4gA1 GLY 145 HA2 -0.08 0.00 0.25 -0.51 4.01 3.68 1m4gA1 GLY 145 HA3 -0.06 0.21 0.87 -0.51 4.01 4.52 1m4gA1 PRO 146 HA -0.01 0.17 0.52 -0.51 4.44 4.61 1m4gA1 PRO 146 HB2 0.00 0.00 -0.00 -0.04 2.28 2.24 1m4gA1 PRO 146 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 1m4gA1 PRO 146 HG2 -0.01 0.03 0.04 -0.04 2.03 2.05 1m4gA1 PRO 146 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 1m4gA1 PRO 146 HD2 -0.03 0.13 0.18 -0.04 3.68 3.93 1m4gA1 PRO 146 HD3 -0.04 0.11 0.18 -0.04 3.65 3.86 1m4gA1 VAL 147 H 0.03 0.56 0.40 -0.55 8.24 8.69 1m4gA1 VAL 147 HA 0.02 0.12 0.75 -0.75 4.13 4.27 1m4gA1 VAL 147 HB -0.01 0.12 -0.12 -0.04 2.12 2.06 1m4gA1 VAL 147 HG13 0.05 -0.01 0.04 -0.04 0.97 1.01 1m4gA1 VAL 147 HG23 0.04 0.04 0.04 -0.04 0.95 1.03 1m4gA1 ARG 148 H 0.05 0.13 0.15 -0.55 8.46 8.24 1m4gA1 ARG 148 HA 0.10 0.12 0.68 -0.75 4.34 4.49 1m4gA1 ARG 148 HB2 0.05 -0.02 0.15 -0.04 1.90 2.05 1m4gA1 ARG 148 HB3 0.07 0.01 0.06 -0.04 1.80 1.90 1m4gA1 ARG 148 HG2 0.06 -0.05 0.01 -0.04 1.67 1.64 1m4gA1 ARG 148 HG3 0.05 0.01 0.03 -0.04 1.67 1.72 1m4gA1 ARG 148 HD2 0.08 0.28 -0.00 -0.04 3.22 3.54 1m4gA1 ARG 148 HD3 0.07 -0.02 -0.09 -0.04 3.22 3.14 1m4gA1 THR 149 H 0.14 0.64 0.19 -0.55 8.28 8.70 1m4gA1 THR 149 HA 0.13 0.15 0.73 -0.75 4.39 4.65 1m4gA1 THR 149 HB 0.31 -0.08 0.07 -0.04 4.32 4.57 1m4gA1 THR 149 HG23 0.24 0.03 -0.21 -0.04 1.22 1.24 1m4gA1 PRO 150 HA 0.03 0.06 0.38 -0.51 4.44 4.40 1m4gA1 PRO 150 HB2 0.03 0.07 0.01 -0.04 2.28 2.35 1m4gA1 PRO 150 HB3 0.04 0.04 0.10 -0.04 2.02 2.15 1m4gA1 PRO 150 HG2 0.05 -0.01 0.04 -0.04 2.03 2.07 1m4gA1 PRO 150 HG3 0.04 0.07 0.03 -0.04 2.03 2.13 1m4gA1 PRO 150 HD2 0.07 0.20 -0.00 -0.04 3.68 3.91 1m4gA1 PRO 150 HD3 0.06 0.08 -0.23 -0.04 3.65 3.52 1m4gA1 ASP 151 H 0.06 0.10 -0.23 -0.55 8.40 7.77 1m4gA1 ASP 151 HA 0.03 0.10 0.43 -0.75 4.63 4.44 1m4gA1 ASP 151 HB2 0.07 -0.04 0.00 -0.04 2.71 2.70 1m4gA1 ASP 151 HB3 0.05 0.03 0.03 -0.04 2.70 2.77 1m4gA1 ASP 152 H 0.03 0.40 -0.33 -0.55 8.40 7.95 1m4gA1 ASP 152 HA -0.01 0.19 0.72 -0.75 4.63 4.78 1m4gA1 ASP 152 HB2 -0.15 0.08 0.06 -0.04 2.71 2.66 1m4gA1 ASP 152 HB3 -0.26 -0.07 0.10 -0.04 2.70 2.43 1m4gA1 ASP 153 H -0.03 0.32 -0.19 -0.55 8.40 7.94 1m4gA1 ASP 153 HA -0.11 0.01 0.49 -0.75 4.63 4.26 1m4gA1 ASP 153 HB2 -0.00 0.12 0.14 -0.04 2.71 2.93 1m4gA1 ASP 153 HB3 -0.00 0.06 0.04 -0.04 2.70 2.76 1m4gA1 GLY 154 H -0.05 0.25 0.22 -0.55 8.43 8.31 1m4gA1 GLY 154 HA2 -0.05 0.08 0.39 -0.51 4.01 3.92 1m4gA1 GLY 154 HA3 -0.00 0.08 0.58 -0.51 4.01 4.16 1m4gA1 THR 155 H -0.09 0.29 -0.11 -0.55 8.28 7.83 1m4gA1 THR 155 HA 0.11 0.24 1.05 -0.75 4.39 5.03 1m4gA1 THR 155 HB 0.07 -0.02 0.04 -0.04 4.32 4.38 1m4gA1 THR 155 HG23 0.03 0.03 -0.16 -0.04 1.22 1.08 1m4gA1 VAL 156 H -0.16 0.06 0.17 -0.55 8.24 7.76 1m4gA1 VAL 156 HA 0.03 0.28 0.96 -0.75 4.13 4.64 1m4gA1 VAL 156 HB -0.28 0.00 0.15 -0.04 2.12 1.96 1m4gA1 VAL 156 HG13 -0.11 -0.00 -0.11 -0.04 0.97 0.70 1m4gA1 VAL 156 HG23 -0.76 0.01 0.02 -0.04 0.95 0.17 1m4gA1 PHE 157 H 0.18 0.50 0.41 -0.55 8.34 8.88 1m4gA1 PHE 157 HA 0.15 0.29 0.97 -0.75 4.62 5.27 1m4gA1 PHE 157 HB2 -0.17 -0.10 -0.04 -0.04 3.15 2.80 1m4gA1 PHE 157 HB3 0.29 0.03 -0.23 -0.04 3.06 3.11 1m4gA1 PHE 157 HD2 0.08 0.05 -0.50 -0.04 7.28 6.87 1m4gA1 PHE 157 HE2 0.05 0.05 -0.13 -0.04 7.38 7.32 1m4gA1 PHE 157 HZ 0.04 -0.02 -0.07 -0.04 7.32 7.23 1m4gA1 VAL 158 H 0.32 0.68 0.29 -0.55 8.24 8.98 1m4gA1 VAL 158 HA 0.30 0.27 1.03 -0.75 4.13 4.98 1m4gA1 VAL 158 HB 0.11 0.01 0.02 -0.04 2.12 2.23 1m4gA1 VAL 158 HG13 0.12 -0.02 -0.23 -0.04 0.97 0.80 1m4gA1 VAL 158 HG23 0.33 0.02 -0.07 -0.04 0.95 1.20 1m4gA1 LEU 159 H -0.21 0.64 0.16 -0.55 8.37 8.42 1m4gA1 LEU 159 HA -0.43 0.25 0.86 -0.75 4.35 4.26 1m4gA1 LEU 159 HB2 -2.64 -0.02 -0.12 -0.04 1.64 -1.18 1m4gA1 LEU 159 HB3 -0.97 -0.20 0.22 -0.04 1.64 0.65 1m4gA1 LEU 159 HG -0.44 0.11 -0.15 -0.04 1.64 1.12 1m4gA1 LEU 159 HD13 -0.79 0.03 -0.08 -0.04 0.93 0.04 1m4gA1 LEU 159 HD23 -0.51 -0.02 -0.03 -0.04 0.89 0.29 1m4gA1 PRO 160 HA -0.06 0.11 0.61 -0.51 4.44 4.59 1m4gA1 PRO 160 HB2 -0.04 0.18 0.04 -0.04 2.28 2.42 1m4gA1 PRO 160 HB3 -0.02 -0.07 0.05 -0.04 2.02 1.94 1m4gA1 PRO 160 HG2 -0.06 0.04 0.15 -0.04 2.03 2.12 1m4gA1 PRO 160 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.06 1m4gA1 PRO 160 HD2 -0.11 0.20 0.18 -0.04 3.68 3.90 1m4gA1 PRO 160 HD3 -0.02 0.05 -0.08 -0.04 3.65 3.56 1m4gA1 ILE 161 H -0.04 0.73 0.30 -0.55 8.25 8.69 1m4gA1 ILE 161 HA -0.06 0.10 0.84 -0.75 4.18 4.32 1m4gA1 ILE 161 HB -0.01 0.09 0.18 -0.04 1.89 2.10 1m4gA1 ILE 161 HG12 -0.04 -0.07 -0.34 -0.04 1.49 1.00 1m4gA1 ILE 161 HG13 0.00 0.20 -0.36 -0.04 1.21 1.00 1m4gA1 ILE 161 HG23 -0.02 0.01 -0.02 -0.04 0.93 0.86 1m4gA1 ILE 161 HD13 -0.09 -0.01 -0.28 -0.04 0.88 0.46 1m4gA1 ASP 162 H -0.03 0.16 0.06 -0.55 8.40 8.04 1m4gA1 ASP 162 HA -0.02 -0.03 0.33 -0.75 4.63 4.16 1m4gA1 ASP 162 HB2 -0.01 0.20 -0.19 -0.04 2.71 2.68 1m4gA1 ASP 162 HB3 -0.01 -0.06 0.21 -0.04 2.70 2.80 1m4gA1 ILE 163 H -0.02 0.15 -0.38 -0.55 8.25 7.45 1m4gA1 ILE 163 HA -0.00 0.17 0.67 -0.75 4.18 4.27 1m4gA1 ILE 163 HB -0.02 -0.05 0.01 -0.04 1.89 1.79 1m4gA1 ILE 163 HG12 -0.02 0.19 0.03 -0.04 1.49 1.64 1m4gA1 ILE 163 HG13 -0.04 -0.11 -0.24 -0.04 1.21 0.78 1m4gA1 ILE 163 HG23 0.00 0.03 0.02 -0.04 0.93 0.94 1m4gA1 ILE 163 HD13 -0.05 -0.03 -0.14 -0.04 0.88 0.62 1m4gA1 SER 164 H 0.00 0.19 0.06 -0.55 8.46 8.18 1m4gA1 SER 164 HA -0.01 0.19 0.88 -0.75 4.49 4.80 1m4gA1 SER 164 HB2 0.01 0.04 -0.04 -0.04 3.95 3.91 1m4gA1 SER 164 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 1m4gA1 LEU 165 H -0.02 0.25 0.10 -0.55 8.37 8.15 1m4gA1 LEU 165 HA -0.13 0.22 1.03 -0.75 4.35 4.71 1m4gA1 LEU 165 HB2 0.05 0.01 -0.05 -0.04 1.64 1.61 1m4gA1 LEU 165 HB3 0.02 0.04 -0.24 -0.04 1.64 1.41 1m4gA1 LEU 165 HG -0.11 -0.03 -0.38 -0.04 1.64 1.08 1m4gA1 LEU 165 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 1m4gA1 LEU 165 HD23 -0.76 0.04 -0.14 -0.04 0.89 -0.02 1m4gA1 ASP 166 H 0.31 0.21 0.07 -0.55 8.40 8.45 1m4gA1 ASP 166 HA -0.02 0.11 0.57 -0.75 4.63 4.54 1m4gA1 ASP 166 HB2 0.11 0.08 0.09 -0.04 2.71 2.95 1m4gA1 ASP 166 HB3 0.26 0.02 0.23 -0.04 2.70 3.16 1m4gA1 THR 167 H -0.26 0.30 0.18 -0.55 8.28 7.95 1m4gA1 THR 167 HA -2.21 0.14 0.35 -0.75 4.39 1.91 1m4gA1 THR 167 HB -0.84 0.02 0.22 -0.04 4.32 3.68 1m4gA1 THR 167 HG23 -0.23 0.06 -0.02 -0.04 1.22 0.99 1m4gA1 SER 168 H -0.26 0.01 -0.54 -0.55 8.46 7.12 1m4gA1 SER 168 HA -0.24 0.12 0.70 -0.75 4.49 4.32 1m4gA1 SER 168 HB2 -0.09 0.04 0.06 -0.04 3.95 3.92 1m4gA1 SER 168 HB3 -0.13 -0.02 -0.01 -0.04 3.93 3.73 1m4gA1 ALA 169 H -0.04 0.36 -0.12 -0.55 8.40 8.05 1m4gA1 ALA 169 HA 0.10 0.06 0.42 -0.75 4.34 4.16 1m4gA1 ALA 169 HB3 0.24 -0.01 0.13 -0.04 1.41 1.73 1m4gA1 GLU 170 H 0.14 0.00 0.16 -0.55 8.60 8.36 1m4gA1 GLU 170 HA 0.26 0.34 0.57 -0.75 4.29 4.71 1m4gA1 GLU 170 HB2 0.09 -0.11 0.04 -0.04 2.09 2.07 1m4gA1 GLU 170 HB3 0.11 0.04 -0.02 -0.04 1.99 2.08 1m4gA1 GLU 170 HG2 0.07 0.00 0.01 -0.04 2.34 2.38 1m4gA1 GLU 170 HG3 0.10 0.06 0.06 -0.04 2.34 2.53 1m4gA1 LEU 171 H 0.16 0.54 0.21 -0.55 8.37 8.74 1m4gA1 LEU 171 HA 0.04 0.18 0.70 -0.75 4.35 4.52 1m4gA1 LEU 171 HB2 -1.17 0.06 -0.20 -0.04 1.64 0.29 1m4gA1 LEU 171 HB3 -0.66 -0.03 -0.01 -0.04 1.64 0.90 1m4gA1 LEU 171 HG -0.02 -0.04 -0.28 -0.04 1.64 1.25 1m4gA1 LEU 171 HD13 -0.26 0.03 -0.19 -0.04 0.93 0.46 1m4gA1 LEU 171 HD23 -1.24 -0.01 -0.17 -0.04 0.89 -0.56 1m4gA1 MET 172 H 0.06 0.59 0.14 -0.55 8.47 8.72 1m4gA1 MET 172 HA 0.21 0.25 0.92 -0.75 4.52 5.15 1m4gA1 MET 172 HB2 0.07 -0.04 -0.22 -0.04 2.15 1.93 1m4gA1 MET 172 HB3 0.03 -0.01 0.07 -0.04 2.03 2.07 1m4gA1 MET 172 HG2 -0.02 0.07 -0.36 -0.04 2.63 2.29 1m4gA1 MET 172 HG3 0.04 -0.07 -0.60 -0.04 2.56 1.88 1m4gA1 MET 172 HE3 0.00 -0.00 -0.12 -0.04 2.10 1.94 1m4gA1 CYS 173 H -0.25 0.52 0.32 -0.55 8.50 8.55 1m4gA1 CYS 173 HA -0.40 0.08 0.74 -0.75 4.58 4.24 1m4gA1 CYS 173 HB2 -1.04 0.08 0.13 -0.04 2.97 2.10 1m4gA1 CYS 173 HB3 -2.41 -0.07 0.05 -0.04 2.97 0.50 1m4gA1 ASP 174 H -0.33 0.29 0.28 -0.55 8.40 8.09 1m4gA1 ASP 174 HA -0.08 0.05 0.71 -0.75 4.63 4.56 1m4gA1 ASP 174 HB2 -0.07 -0.02 0.18 -0.04 2.71 2.76 1m4gA1 ASP 174 HB3 -0.10 -0.01 0.14 -0.04 2.70 2.69 1m4gA1 TRP 175 H 0.12 0.11 0.15 -0.55 7.97 7.81 1m4gA1 TRP 175 HA -0.20 0.09 0.43 -0.75 4.62 4.18 1m4gA1 TRP 175 HB2 -0.11 0.21 0.02 -0.04 3.23 3.30 1m4gA1 TRP 175 HB3 -0.10 -0.03 0.12 -0.04 3.23 3.18 1m4gA1 TRP 175 HD1 -0.06 -0.01 -0.14 -0.04 7.22 6.97 1m4gA1 TRP 175 HE1 -0.04 -0.04 -0.10 -0.04 10.20 9.98 1m4gA1 TRP 175 HE3 -0.11 -0.01 -0.14 -0.04 7.59 7.29 1m4gA1 TRP 175 HZ2 -0.03 -0.05 -0.05 -0.04 7.44 7.27 1m4gA1 TRP 175 HZ3 -0.05 -0.02 -0.02 -0.04 7.13 6.99 1m4gA1 TRP 175 HH2 -0.03 -0.03 -0.00 -0.04 7.19 7.08 1m4gA1 ARG 176 H -1.28 0.35 0.20 -0.55 8.46 7.19 1m4gA1 ARG 176 HA -0.56 0.03 0.32 -0.75 4.34 3.38 1m4gA1 ARG 176 HB2 -0.32 -0.10 0.10 -0.04 1.90 1.54 1m4gA1 ARG 176 HB3 -0.39 0.12 0.03 -0.04 1.80 1.52 1m4gA1 ARG 176 HG2 -0.58 -0.07 -0.14 -0.04 1.67 0.83 1m4gA1 ARG 176 HG3 -0.51 0.26 -0.39 -0.04 1.67 0.99 1m4gA1 ARG 176 HD2 -0.89 -0.07 -0.08 -0.04 3.22 2.15 1m4gA1 ARG 176 HD3 -0.58 -0.02 -0.10 -0.04 3.22 2.47 1m4gA1 ALA 177 H -0.31 0.08 0.07 -0.55 8.40 7.70 1m4gA1 ALA 177 HA -0.41 0.08 0.48 -0.75 4.34 3.74 1m4gA1 ALA 177 HB3 -0.11 -0.01 0.07 -0.04 1.41 1.31 1m4gA1 GLY 178 H -0.13 0.04 0.11 -0.55 8.43 7.90 1m4gA1 GLY 178 HA2 -0.08 -0.04 0.29 -0.51 4.01 3.67 1m4gA1 GLY 178 HA3 -0.08 -0.01 0.30 -0.51 4.01 3.71 1m4gA1 ASP 179 H 0.02 0.02 0.07 -0.55 8.40 7.96 1m4gA1 ASP 179 HA -0.01 -0.03 0.47 -0.75 4.63 4.31 1m4gA1 ASP 179 HB2 0.05 -0.06 0.11 -0.04 2.71 2.76 1m4gA1 ASP 179 HB3 0.07 0.33 -0.05 -0.04 2.70 3.00 1m4gA1 VAL 180 H -0.07 0.04 0.12 -0.55 8.24 7.78 1m4gA1 VAL 180 HA -0.44 0.18 0.34 -0.75 4.13 3.46 1m4gA1 VAL 180 HB -0.43 0.07 -0.02 -0.04 2.12 1.70 1m4gA1 VAL 180 HG13 -0.34 0.03 -0.01 -0.04 0.97 0.61 1m4gA1 VAL 180 HG23 -0.09 -0.03 -0.04 -0.04 0.95 0.75 1m4gA1 TRP 181 H 0.12 -0.00 -0.20 -0.55 7.97 7.34 1m4gA1 TRP 181 HA -0.12 0.26 0.52 -0.75 4.62 4.53 1m4gA1 TRP 181 HB2 0.02 -0.03 -0.00 -0.04 3.23 3.17 1m4gA1 TRP 181 HB3 0.08 0.04 -0.02 -0.04 3.23 3.29 1m4gA1 TRP 181 HD1 -0.01 -0.07 -0.08 -0.04 7.22 7.03 1m4gA1 TRP 181 HE1 -0.02 -0.03 -0.16 -0.04 10.20 9.95 1m4gA1 TRP 181 HE3 0.15 -0.00 -0.11 -0.04 7.59 7.59 1m4gA1 TRP 181 HZ2 -0.10 0.13 0.11 -0.04 7.44 7.54 1m4gA1 TRP 181 HZ3 -0.03 0.00 -0.13 -0.04 7.13 6.93 1m4gA1 TRP 181 HH2 -0.24 -0.04 -0.27 -0.04 7.19 6.60