============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 9 1.040 54.495 -5.579 22.579 -99.200 -91.000 TRP6 9 1.020 52.846 -3.984 23.070 -99.200 -91.000 TRP 17 1.040 52.976 -2.131 36.715 -99.200 -91.000 TRP6 17 1.020 55.112 -1.899 35.821 -99.200 -91.000 TYR 22 0.840 44.541 4.914 37.286 -99.200 -91.000 TYR 32 0.840 67.277 7.729 29.917 -99.200 -91.000 PHE 39 1.000 56.766 3.167 32.249 -99.200 -91.000 TYR 43 0.840 48.124 5.999 34.969 -99.200 -91.000 PHE 50 1.000 44.789 7.806 41.856 -99.200 -91.000 HIS 55 0.900 54.796 0.144 38.724 -99.200 -91.000 TYR 61 0.840 69.963 1.517 34.187 -99.200 -91.000 PHE 70 1.000 43.790 15.271 30.891 -99.200 -91.000 PHE 74 1.000 44.780 12.100 21.355 -99.200 -91.000 TYR 81 0.840 64.544 -1.616 18.593 -99.200 -91.000 PHE 85 1.000 72.126 -4.332 30.096 -99.200 -91.000 PHE 100 1.000 56.568 6.388 26.177 -99.200 -91.000 PHE 108 1.000 57.597 13.621 25.319 -99.200 -91.000 TYR 111 0.840 63.307 8.862 26.750 -99.200 -91.000 TYR 118 0.840 60.111 -1.334 15.784 -99.200 -91.000 PHE 119 1.000 57.171 -2.301 22.348 -99.200 -91.000 PHE 131 1.000 51.708 3.147 30.224 -99.200 -91.000 HIS 145 0.900 45.175 -2.110 31.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j4tD1 SER 2 HA -0.05 -0.08 0.17 -0.75 4.49 3.77 1j4tD1 SER 2 HB2 -0.06 0.01 0.05 -0.04 3.95 3.90 1j4tD1 SER 2 HB3 -0.06 -0.03 0.04 -0.04 3.93 3.84 1j4tD1 GLN 3 H -0.06 0.07 0.07 -0.55 8.47 8.01 1j4tD1 GLN 3 HA -0.09 0.24 0.96 -0.75 4.36 4.71 1j4tD1 GLN 3 HB2 -0.05 -0.03 0.05 -0.04 2.15 2.08 1j4tD1 GLN 3 HB3 -0.05 0.01 -0.07 -0.04 2.02 1.88 1j4tD1 GLN 3 HG2 -0.04 -0.06 -0.02 -0.04 2.40 2.24 1j4tD1 GLN 3 HG3 -0.04 -0.01 -0.41 -0.04 2.39 1.89 1j4tD1 GLN 3 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1j4tD1 GLN 3 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.56 1j4tD1 THR 4 H -0.07 0.33 0.13 -0.55 8.28 8.13 1j4tD1 THR 4 HA -0.05 0.12 0.92 -0.75 4.39 4.63 1j4tD1 THR 4 HB -0.14 -0.00 -0.52 -0.04 4.32 3.62 1j4tD1 THR 4 HG23 -0.22 0.01 -0.19 -0.04 1.22 0.78 1j4tD1 ILE 5 H -0.00 0.19 0.19 -0.55 8.25 8.07 1j4tD1 ILE 5 HA -0.00 0.01 0.56 -0.75 4.18 3.99 1j4tD1 ILE 5 HB 0.01 0.06 0.16 -0.04 1.89 2.09 1j4tD1 ILE 5 HG12 -0.01 0.02 0.05 -0.04 1.49 1.51 1j4tD1 ILE 5 HG13 -0.01 -0.03 0.08 -0.04 1.21 1.22 1j4tD1 ILE 5 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.66 1j4tD1 ILE 5 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.81 1j4tD1 THR 6 H -0.00 0.17 0.21 -0.55 8.28 8.11 1j4tD1 THR 6 HA 0.04 0.28 1.13 -0.75 4.39 5.08 1j4tD1 THR 6 HB -0.03 -0.03 0.15 -0.04 4.32 4.37 1j4tD1 THR 6 HG23 -0.15 0.00 -0.16 -0.04 1.22 0.87 1j4tD1 VAL 7 H -0.09 0.46 0.20 -0.55 8.24 8.26 1j4tD1 VAL 7 HA -0.16 0.23 1.10 -0.75 4.13 4.55 1j4tD1 VAL 7 HB 0.00 -0.01 0.01 -0.04 2.12 2.08 1j4tD1 VAL 7 HG13 0.01 -0.05 -0.12 -0.04 0.97 0.77 1j4tD1 VAL 7 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 1j4tD1 GLY 8 H -0.46 0.08 0.10 -0.55 8.43 7.59 1j4tD1 GLY 8 HA2 -1.46 -0.01 0.19 -0.51 4.01 2.23 1j4tD1 GLY 8 HA3 -2.22 -0.04 0.24 -0.51 4.01 1.48 1j4tD1 SER 9 HA -0.36 -0.02 -0.08 -0.75 4.49 3.27 1j4tD1 SER 9 HB2 -0.32 -0.04 0.05 -0.04 3.95 3.60 1j4tD1 SER 9 HB3 -0.24 0.01 -0.16 -0.04 3.93 3.50 1j4tD1 TRP 10 H -0.08 0.58 0.31 -0.55 7.97 8.24 1j4tD1 TRP 10 HA -0.24 0.15 0.94 -0.75 4.62 4.72 1j4tD1 TRP 10 HB2 -0.93 -0.05 0.12 -0.04 3.23 2.33 1j4tD1 TRP 10 HB3 -0.61 -0.04 0.01 -0.04 3.23 2.56 1j4tD1 TRP 10 HD1 -0.24 0.03 0.02 -0.04 7.22 6.98 1j4tD1 TRP 10 HE1 -0.16 -0.02 -0.04 -0.04 10.20 9.95 1j4tD1 TRP 10 HE3 -0.53 0.12 -0.02 -0.04 7.59 7.12 1j4tD1 TRP 10 HZ2 -0.11 0.00 -0.10 -0.04 7.44 7.19 1j4tD1 TRP 10 HZ3 -0.14 -0.04 -0.14 -0.04 7.13 6.77 1j4tD1 TRP 10 HH2 -0.08 -0.02 -0.17 -0.04 7.19 6.88 1j4tD1 GLY 11 H 0.08 0.25 0.08 -0.55 8.43 8.29 1j4tD1 GLY 11 HA2 0.09 -0.06 0.17 -0.51 4.01 3.71 1j4tD1 GLY 11 HA3 0.04 0.27 1.02 -0.51 4.01 4.82 1j4tD1 GLY 12 H 0.00 0.47 0.07 -0.55 8.43 8.42 1j4tD1 GLY 12 HA2 -0.00 0.15 0.94 -0.51 4.01 4.59 1j4tD1 GLY 12 HA3 0.02 0.09 0.24 -0.51 4.01 3.85 1j4tD1 PRO 13 HA -0.04 0.21 0.65 -0.51 4.44 4.75 1j4tD1 PRO 13 HB2 -0.01 0.00 0.06 -0.04 2.28 2.28 1j4tD1 PRO 13 HB3 -0.02 0.03 0.05 -0.04 2.02 2.03 1j4tD1 PRO 13 HG2 0.00 -0.02 -0.08 -0.04 2.03 1.90 1j4tD1 PRO 13 HG3 -0.00 0.02 0.03 -0.04 2.03 2.03 1j4tD1 PRO 13 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 1j4tD1 PRO 13 HD3 -0.00 0.15 0.16 -0.04 3.65 3.92 1j4tD1 GLY 14 H 0.01 0.06 -0.17 -0.55 8.43 7.79 1j4tD1 GLY 14 HA2 0.01 0.13 0.62 -0.51 4.01 4.26 1j4tD1 GLY 14 HA3 0.02 -0.10 0.30 -0.51 4.01 3.73 1j4tD1 GLY 15 H 0.03 0.01 0.05 -0.55 8.43 7.96 1j4tD1 GLY 15 HA2 0.05 -0.10 0.27 -0.51 4.01 3.72 1j4tD1 GLY 15 HA3 0.05 -0.01 -0.10 -0.51 4.01 3.44 1j4tD1 ASN 16 H 0.07 0.30 0.27 -0.55 8.53 8.63 1j4tD1 ASN 16 HA 0.04 0.12 0.89 -0.75 4.76 5.05 1j4tD1 ASN 16 HB2 0.07 -0.06 0.19 -0.04 2.88 3.04 1j4tD1 ASN 16 HB3 0.10 0.06 0.09 -0.04 2.79 3.00 1j4tD1 ASN 16 HD21 0.04 -0.04 0.09 -0.04 7.03 7.08 1j4tD1 ASN 16 HD22 0.07 0.19 0.13 -0.04 7.74 8.09 1j4tD1 GLY 17 H 0.03 0.07 0.18 -0.55 8.43 8.17 1j4tD1 GLY 17 HA2 -0.06 0.20 0.87 -0.51 4.01 4.52 1j4tD1 GLY 17 HA3 -0.03 -0.02 0.37 -0.51 4.01 3.82 1j4tD1 TRP 18 H -0.19 0.70 0.38 -0.55 7.97 8.31 1j4tD1 TRP 18 HA 0.02 0.12 0.75 -0.75 4.62 4.76 1j4tD1 TRP 18 HB2 0.00 0.00 -0.03 -0.04 3.23 3.17 1j4tD1 TRP 18 HB3 -0.13 0.02 -0.29 -0.04 3.23 2.79 1j4tD1 TRP 18 HD1 0.10 -0.08 -0.65 -0.04 7.22 6.55 1j4tD1 TRP 18 HE1 0.22 -0.01 -0.36 -0.04 10.20 10.00 1j4tD1 TRP 18 HE3 -0.23 0.01 -0.22 -0.04 7.59 7.11 1j4tD1 TRP 18 HZ2 0.10 -0.04 -0.21 -0.04 7.44 7.25 1j4tD1 TRP 18 HZ3 -0.05 0.03 -0.22 -0.04 7.13 6.85 1j4tD1 TRP 18 HH2 -0.06 0.01 -0.07 -0.04 7.19 7.04 1j4tD1 ASP 19 H 0.38 0.32 0.06 -0.55 8.40 8.60 1j4tD1 ASP 19 HA 0.16 0.12 0.96 -0.75 4.63 5.12 1j4tD1 ASP 19 HB2 0.09 0.03 -0.09 -0.04 2.71 2.70 1j4tD1 ASP 19 HB3 0.17 -0.00 0.11 -0.04 2.70 2.93 1j4tD1 GLU 20 H 0.70 0.68 0.26 -0.55 8.60 9.70 1j4tD1 GLU 20 HA 0.44 0.05 0.66 -0.75 4.29 4.69 1j4tD1 GLU 20 HB2 0.71 0.08 0.27 -0.04 2.09 3.10 1j4tD1 GLU 20 HB3 0.47 -0.03 0.09 -0.04 1.99 2.47 1j4tD1 GLU 20 HG2 0.33 -0.00 0.11 -0.04 2.34 2.73 1j4tD1 GLU 20 HG3 0.52 -0.00 -0.04 -0.04 2.34 2.79 1j4tD1 GLY 21 H 0.39 0.05 -0.17 -0.55 8.43 8.15 1j4tD1 GLY 21 HA2 0.03 -0.01 0.23 -0.51 4.01 3.75 1j4tD1 GLY 21 HA3 0.12 0.26 0.88 -0.51 4.01 4.76 1j4tD1 SER 22 H -0.25 0.18 0.11 -0.55 8.46 7.96 1j4tD1 SER 22 HA -0.05 0.07 0.49 -0.75 4.49 4.25 1j4tD1 SER 22 HB2 -0.28 -0.03 -0.02 -0.04 3.95 3.58 1j4tD1 SER 22 HB3 -0.21 0.04 -0.17 -0.04 3.93 3.55 1j4tD1 TYR 23 H -0.02 0.33 0.23 -0.55 8.29 8.28 1j4tD1 TYR 23 HA -0.18 0.06 0.61 -0.75 4.56 4.30 1j4tD1 TYR 23 HB2 -0.42 0.16 0.14 -0.04 3.06 2.89 1j4tD1 TYR 23 HB3 -0.15 -0.12 0.22 -0.04 2.98 2.89 1j4tD1 TYR 23 HD2 -0.35 0.00 -0.36 -0.04 7.15 6.40 1j4tD1 TYR 23 HE2 -0.46 0.08 -0.30 -0.04 6.85 6.13 1j4tD1 THR 24 H 0.08 0.27 0.33 -0.55 8.28 8.41 1j4tD1 THR 24 HA 0.02 0.18 0.90 -0.75 4.39 4.73 1j4tD1 THR 24 HB 0.04 -0.01 0.15 -0.04 4.32 4.46 1j4tD1 THR 24 HG23 0.10 -0.00 0.03 -0.04 1.22 1.30 1j4tD1 GLY 25 H 0.09 0.20 0.12 -0.55 8.43 8.30 1j4tD1 GLY 25 HA2 0.11 0.20 0.36 -0.51 4.01 4.16 1j4tD1 GLY 25 HA3 0.10 0.05 0.44 -0.51 4.01 4.08 1j4tD1 ILE 26 H 0.14 0.26 0.15 -0.55 8.25 8.24 1j4tD1 ILE 26 HA 0.07 0.16 1.28 -0.75 4.18 4.94 1j4tD1 ILE 26 HB 0.15 -0.03 0.05 -0.04 1.89 2.01 1j4tD1 ILE 26 HG12 0.44 0.08 -0.34 -0.04 1.49 1.62 1j4tD1 ILE 26 HG13 0.20 0.00 -0.47 -0.04 1.21 0.90 1j4tD1 ILE 26 HG23 0.03 0.02 -0.24 -0.04 0.93 0.70 1j4tD1 ILE 26 HD13 0.24 -0.02 -0.22 -0.04 0.88 0.83 1j4tD1 ARG 27 H -0.12 0.34 0.24 -0.55 8.46 8.36 1j4tD1 ARG 27 HA 0.03 0.11 0.75 -0.75 4.34 4.48 1j4tD1 ARG 27 HB2 -0.11 0.05 0.09 -0.04 1.90 1.89 1j4tD1 ARG 27 HB3 -0.03 0.03 0.04 -0.04 1.80 1.79 1j4tD1 ARG 27 HG2 -0.29 0.02 -0.17 -0.04 1.67 1.19 1j4tD1 ARG 27 HG3 -0.39 -0.13 -0.42 -0.04 1.67 0.69 1j4tD1 ARG 27 HD2 -0.10 0.14 -0.16 -0.04 3.22 3.06 1j4tD1 ARG 27 HD3 -0.04 0.03 -0.07 -0.04 3.22 3.09 1j4tD1 GLN 28 H -0.16 0.42 0.34 -0.55 8.47 8.53 1j4tD1 GLN 28 HA -0.16 0.25 1.16 -0.75 4.36 4.85 1j4tD1 GLN 28 HB2 -0.10 -0.04 -0.13 -0.04 2.15 1.84 1j4tD1 GLN 28 HB3 -0.17 -0.08 0.07 -0.04 2.02 1.80 1j4tD1 GLN 28 HG2 -0.18 -0.03 -0.15 -0.04 2.40 1.99 1j4tD1 GLN 28 HG3 -0.14 0.27 0.10 -0.04 2.39 2.57 1j4tD1 GLN 28 HE21 -0.07 -0.01 -0.07 -0.04 6.97 6.77 1j4tD1 GLN 28 HE22 -0.11 0.01 -0.09 -0.04 7.69 7.45 1j4tD1 ILE 29 H -0.31 0.68 0.38 -0.55 8.25 8.45 1j4tD1 ILE 29 HA -0.42 0.16 1.01 -0.75 4.18 4.17 1j4tD1 ILE 29 HB -0.55 -0.07 0.08 -0.04 1.89 1.31 1j4tD1 ILE 29 HG12 -0.25 0.04 -0.07 -0.04 1.49 1.17 1j4tD1 ILE 29 HG13 -0.26 -0.06 -0.49 -0.04 1.21 0.35 1j4tD1 ILE 29 HG23 -0.68 0.00 -0.16 -0.04 0.93 0.05 1j4tD1 ILE 29 HD13 -0.44 -0.01 -0.12 -0.04 0.88 0.27 1j4tD1 GLU 30 H -0.50 0.66 0.27 -0.55 8.60 8.48 1j4tD1 GLU 30 HA -0.26 0.12 1.09 -0.75 4.29 4.49 1j4tD1 GLU 30 HB2 -0.28 -0.02 0.08 -0.04 2.09 1.83 1j4tD1 GLU 30 HB3 -0.19 0.08 -0.00 -0.04 1.99 1.84 1j4tD1 GLU 30 HG2 -0.17 0.01 -0.07 -0.04 2.34 2.07 1j4tD1 GLU 30 HG3 -0.23 -0.07 -0.27 -0.04 2.34 1.73 1j4tD1 LEU 31 H -0.20 0.21 0.12 -0.55 8.37 7.95 1j4tD1 LEU 31 HA -0.12 0.38 0.94 -0.75 4.35 4.79 1j4tD1 LEU 31 HB2 0.13 0.07 0.17 -0.04 1.64 1.97 1j4tD1 LEU 31 HB3 -0.14 -0.02 -0.13 -0.04 1.64 1.31 1j4tD1 LEU 31 HG -0.34 -0.08 -0.07 -0.04 1.64 1.11 1j4tD1 LEU 31 HD13 -0.17 0.01 -0.26 -0.04 0.93 0.47 1j4tD1 LEU 31 HD23 0.02 0.01 -0.09 -0.04 0.89 0.78 1j4tD1 SER 32 H 0.14 0.39 0.30 -0.55 8.46 8.75 1j4tD1 SER 32 HA 0.13 0.40 0.80 -0.75 4.49 5.07 1j4tD1 SER 32 HB2 0.08 0.13 -0.05 -0.04 3.95 4.06 1j4tD1 SER 32 HB3 0.05 -0.00 0.00 -0.04 3.93 3.95 1j4tD1 TYR 33 H -0.27 0.47 0.24 -0.55 8.29 8.17 1j4tD1 TYR 33 HA 0.22 0.16 0.80 -0.75 4.56 4.98 1j4tD1 TYR 33 HB2 0.06 0.02 -0.06 -0.04 3.06 3.05 1j4tD1 TYR 33 HB3 0.13 0.06 -0.32 -0.04 2.98 2.81 1j4tD1 TYR 33 HD2 0.04 -0.09 -0.19 -0.04 7.15 6.87 1j4tD1 TYR 33 HE2 0.07 -0.00 -0.15 -0.04 6.85 6.73 1j4tD1 LYS 34 H -0.43 0.23 -0.11 -0.55 8.42 7.55 1j4tD1 LYS 34 HA -0.30 0.03 0.06 -0.75 4.32 3.35 1j4tD1 LYS 34 HB2 -1.22 0.02 0.09 -0.04 1.87 0.72 1j4tD1 LYS 34 HB3 -0.72 -0.08 0.28 -0.04 1.79 1.23 1j4tD1 LYS 34 HG2 -0.20 -0.05 0.16 -0.04 1.46 1.33 1j4tD1 LYS 34 HG3 -0.27 -0.05 0.29 -0.04 1.46 1.38 1j4tD1 LYS 34 HD2 -0.11 0.15 0.15 -0.04 1.69 1.83 1j4tD1 LYS 34 HD3 -0.09 -0.09 0.10 -0.04 1.68 1.56 1j4tD1 LYS 34 HE2 -0.06 -0.09 0.07 -0.04 2.99 2.87 1j4tD1 LYS 34 HE3 0.03 0.28 0.13 -0.04 2.99 3.39 1j4tD1 GLU 35 H -0.43 0.05 0.29 -0.55 8.60 7.95 1j4tD1 GLU 35 HA -0.15 -0.03 0.16 -0.75 4.29 3.52 1j4tD1 GLU 35 HB2 -0.44 -0.03 0.15 -0.04 2.09 1.72 1j4tD1 GLU 35 HB3 -0.19 0.00 0.11 -0.04 1.99 1.87 1j4tD1 GLU 35 HG2 0.10 0.03 -0.00 -0.04 2.34 2.43 1j4tD1 GLU 35 HG3 -0.08 -0.05 -0.15 -0.04 2.34 2.03 1j4tD1 ALA 36 H -0.14 -0.05 0.08 -0.55 8.40 7.75 1j4tD1 ALA 36 HA -0.07 0.32 1.04 -0.75 4.34 4.87 1j4tD1 ALA 36 HB3 -0.16 0.01 -0.07 -0.04 1.41 1.15 1j4tD1 ILE 37 H 0.13 0.69 0.32 -0.55 8.25 8.84 1j4tD1 ILE 37 HA 0.27 0.06 0.66 -0.75 4.18 4.42 1j4tD1 ILE 37 HB 0.16 0.04 0.12 -0.04 1.89 2.17 1j4tD1 ILE 37 HG12 0.14 0.12 -0.37 -0.04 1.49 1.34 1j4tD1 ILE 37 HG13 0.16 -0.03 -0.33 -0.04 1.21 0.97 1j4tD1 ILE 37 HG23 0.27 0.01 -0.11 -0.04 0.93 1.05 1j4tD1 ILE 37 HD13 0.23 -0.01 -0.23 -0.04 0.88 0.82 1j4tD1 GLY 38 H 0.32 0.52 0.29 -0.55 8.43 9.02 1j4tD1 GLY 38 HA2 0.12 0.03 1.03 -0.51 4.01 4.68 1j4tD1 GLY 38 HA3 0.08 -0.07 0.34 -0.51 4.01 3.86 1j4tD1 SER 39 H 0.09 0.05 0.17 -0.55 8.46 8.23 1j4tD1 SER 39 HA 0.07 0.30 0.73 -0.75 4.49 4.83 1j4tD1 SER 39 HB2 0.01 -0.05 0.03 -0.04 3.95 3.90 1j4tD1 SER 39 HB3 -0.03 0.05 -0.10 -0.04 3.93 3.81 1j4tD1 PHE 40 H 0.08 0.73 0.23 -0.55 8.34 8.82 1j4tD1 PHE 40 HA -0.05 0.21 0.91 -0.75 4.62 4.94 1j4tD1 PHE 40 HB2 0.14 0.05 -0.31 -0.04 3.15 2.99 1j4tD1 PHE 40 HB3 0.16 -0.03 0.07 -0.04 3.06 3.22 1j4tD1 PHE 40 HD2 0.11 -0.00 -0.13 -0.04 7.28 7.22 1j4tD1 PHE 40 HE2 -0.32 -0.06 -0.12 -0.04 7.38 6.85 1j4tD1 PHE 40 HZ -0.53 -0.05 -0.10 -0.04 7.32 6.61 1j4tD1 SER 41 H -0.62 0.53 0.29 -0.55 8.46 8.11 1j4tD1 SER 41 HA -0.39 0.22 0.66 -0.75 4.49 4.23 1j4tD1 SER 41 HB2 -0.31 -0.06 -0.05 -0.04 3.95 3.49 1j4tD1 SER 41 HB3 -0.34 0.23 0.05 -0.04 3.93 3.84 1j4tD1 VAL 42 H -0.32 0.33 0.17 -0.55 8.24 7.87 1j4tD1 VAL 42 HA -0.43 0.11 0.81 -0.75 4.13 3.86 1j4tD1 VAL 42 HB -0.41 0.03 0.18 -0.04 2.12 1.87 1j4tD1 VAL 42 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.66 1j4tD1 VAL 42 HG23 -1.07 0.00 -0.06 -0.04 0.95 -0.22 1j4tD1 ILE 43 H -0.39 0.59 0.29 -0.55 8.25 8.19 1j4tD1 ILE 43 HA -0.23 0.12 0.74 -0.75 4.18 4.06 1j4tD1 ILE 43 HB -0.19 -0.09 0.18 -0.04 1.89 1.75 1j4tD1 ILE 43 HG12 -0.16 -0.02 -0.01 -0.04 1.49 1.25 1j4tD1 ILE 43 HG13 -0.22 0.17 -0.22 -0.04 1.21 0.90 1j4tD1 ILE 43 HG23 -0.10 -0.00 -0.15 -0.04 0.93 0.64 1j4tD1 ILE 43 HD13 -0.14 -0.01 -0.10 -0.04 0.88 0.59 1j4tD1 TYR 44 H 0.05 0.56 0.28 -0.55 8.29 8.63 1j4tD1 TYR 44 HA -0.10 0.03 1.24 -0.75 4.56 4.98 1j4tD1 TYR 44 HB2 -0.16 -0.01 0.05 -0.04 3.06 2.91 1j4tD1 TYR 44 HB3 -0.05 0.23 0.35 -0.04 2.98 3.47 1j4tD1 TYR 44 HD2 -0.25 0.07 -0.08 -0.04 7.15 6.84 1j4tD1 TYR 44 HE2 0.04 -0.02 -0.09 -0.04 6.85 6.73 1j4tD1 ASP 45 H -0.02 0.51 0.10 -0.55 8.40 8.44 1j4tD1 ASP 45 HA -0.17 0.16 0.64 -0.75 4.63 4.50 1j4tD1 ASP 45 HB2 -1.28 0.05 -0.20 -0.04 2.71 1.24 1j4tD1 ASP 45 HB3 -0.33 -0.03 -0.11 -0.04 2.70 2.19 1j4tD1 LEU 46 H 0.09 0.81 -0.05 -0.55 8.37 8.68 1j4tD1 LEU 46 HA 0.06 0.03 1.00 -0.75 4.35 4.69 1j4tD1 LEU 46 HB2 0.12 -0.04 -0.02 -0.04 1.64 1.66 1j4tD1 LEU 46 HB3 0.17 0.17 0.13 -0.04 1.64 2.07 1j4tD1 LEU 46 HG -0.02 0.02 -0.09 -0.04 1.64 1.51 1j4tD1 LEU 46 HD13 -0.20 -0.01 0.05 -0.04 0.93 0.72 1j4tD1 LEU 46 HD23 -0.20 0.01 -0.00 -0.04 0.89 0.66 1j4tD1 ASN 47 H 0.04 0.13 -0.14 -0.55 8.53 8.01 1j4tD1 ASN 47 HA 0.07 0.00 0.28 -0.75 4.76 4.36 1j4tD1 ASN 47 HB2 0.03 0.23 -0.26 -0.04 2.88 2.83 1j4tD1 ASN 47 HB3 0.03 0.00 0.12 -0.04 2.79 2.91 1j4tD1 ASN 47 HD21 -0.04 0.02 -0.06 -0.04 7.03 6.91 1j4tD1 ASN 47 HD22 -0.03 0.05 -0.14 -0.04 7.74 7.58 1j4tD1 GLY 48 H 0.16 -0.01 -0.18 -0.55 8.43 7.86 1j4tD1 GLY 48 HA2 0.28 -0.05 0.13 -0.51 4.01 3.86 1j4tD1 GLY 48 HA3 0.16 0.05 0.33 -0.51 4.01 4.04 1j4tD1 ASP 49 H 0.06 -0.02 -0.41 -0.55 8.40 7.49 1j4tD1 ASP 49 HA 0.07 0.09 0.62 -0.75 4.63 4.65 1j4tD1 ASP 49 HB2 0.08 0.14 -0.34 -0.04 2.71 2.54 1j4tD1 ASP 49 HB3 0.10 -0.01 -0.05 -0.04 2.70 2.69 1j4tD1 PRO 50 HA 0.00 0.18 0.50 -0.51 4.44 4.62 1j4tD1 PRO 50 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 1j4tD1 PRO 50 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 1j4tD1 PRO 50 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 1j4tD1 PRO 50 HG3 0.00 0.02 0.03 -0.04 2.03 2.05 1j4tD1 PRO 50 HD2 0.04 0.13 0.18 -0.04 3.68 3.99 1j4tD1 PRO 50 HD3 0.05 0.15 0.07 -0.04 3.65 3.88 1j4tD1 PHE 51 H 0.14 0.60 0.28 -0.55 8.34 8.81 1j4tD1 PHE 51 HA 0.03 0.20 0.93 -0.75 4.62 5.02 1j4tD1 PHE 51 HB2 0.11 0.07 -0.06 -0.04 3.15 3.23 1j4tD1 PHE 51 HB3 0.14 -0.13 0.01 -0.04 3.06 3.04 1j4tD1 PHE 51 HD2 0.11 -0.03 -0.17 -0.04 7.28 7.15 1j4tD1 PHE 51 HE2 0.15 0.02 -0.05 -0.04 7.38 7.46 1j4tD1 PHE 51 HZ 0.10 -0.00 -0.01 -0.04 7.32 7.37 1j4tD1 SER 52 H -0.51 0.19 0.07 -0.55 8.46 7.66 1j4tD1 SER 52 HA -0.15 0.07 1.04 -0.75 4.49 4.70 1j4tD1 SER 52 HB2 -0.19 0.13 0.01 -0.04 3.95 3.86 1j4tD1 SER 52 HB3 -0.17 -0.06 0.01 -0.04 3.93 3.67 1j4tD1 GLY 53 H -0.14 0.19 0.22 -0.55 8.43 8.16 1j4tD1 GLY 53 HA2 0.18 0.07 0.41 -0.51 4.01 4.16 1j4tD1 GLY 53 HA3 0.10 -0.11 0.33 -0.51 4.01 3.82 1j4tD1 PRO 54 HA -0.14 -0.01 0.33 -0.51 4.44 4.11 1j4tD1 PRO 54 HB2 -0.26 -0.00 -0.02 -0.04 2.28 1.96 1j4tD1 PRO 54 HB3 -0.05 0.03 0.07 -0.04 2.02 2.02 1j4tD1 PRO 54 HG2 0.18 0.07 0.11 -0.04 2.03 2.36 1j4tD1 PRO 54 HG3 0.11 0.05 0.17 -0.04 2.03 2.31 1j4tD1 PRO 54 HD2 0.13 0.04 0.15 -0.04 3.68 3.96 1j4tD1 PRO 54 HD3 0.20 0.16 0.31 -0.04 3.65 4.29 1j4tD1 LYS 55 H -0.24 0.08 0.14 -0.55 8.42 7.85 1j4tD1 LYS 55 HA -0.43 0.14 0.70 -0.75 4.32 3.97 1j4tD1 LYS 55 HB2 -0.17 -0.03 0.18 -0.04 1.87 1.82 1j4tD1 LYS 55 HB3 -0.18 -0.03 -0.01 -0.04 1.79 1.53 1j4tD1 LYS 55 HG2 -0.18 0.02 -0.01 -0.04 1.46 1.24 1j4tD1 LYS 55 HG3 -0.14 -0.02 -0.01 -0.04 1.46 1.25 1j4tD1 LYS 55 HD2 -0.16 -0.03 -0.08 -0.04 1.69 1.37 1j4tD1 LYS 55 HD3 -0.25 0.01 -0.05 -0.04 1.68 1.36 1j4tD1 LYS 55 HE2 -0.23 -0.04 -0.13 -0.04 2.99 2.54 1j4tD1 LYS 55 HE3 -0.22 0.20 -0.13 -0.04 2.99 2.80 1j4tD1 HIS 56 H -0.55 0.50 0.18 -0.55 8.41 7.99 1j4tD1 HIS 56 HA -0.22 0.11 0.73 -0.75 4.63 4.50 1j4tD1 HIS 56 HB2 -0.44 0.09 0.38 -0.04 3.26 3.25 1j4tD1 HIS 56 HB3 -0.47 -0.05 0.08 -0.04 3.20 2.72 1j4tD1 HIS 56 HD2 -0.95 -0.04 -0.09 -0.04 6.97 5.85 1j4tD1 HIS 56 HE1 -0.48 -0.05 -0.17 -0.04 7.75 7.00 1j4tD1 THR 57 H -0.06 0.28 -0.18 -0.55 8.28 7.77 1j4tD1 THR 57 HA -0.02 -0.02 0.60 -0.75 4.39 4.20 1j4tD1 THR 57 HB -0.03 0.11 -0.06 -0.04 4.32 4.30 1j4tD1 THR 57 HG23 -0.08 -0.03 -0.13 -0.04 1.22 0.94 1j4tD1 SER 58 H 0.00 0.01 0.13 -0.55 8.46 8.05 1j4tD1 SER 58 HA -0.00 0.29 0.78 -0.75 4.49 4.80 1j4tD1 SER 58 HB2 -0.08 0.51 0.29 -0.04 3.95 4.63 1j4tD1 SER 58 HB3 -0.00 -0.10 -0.24 -0.04 3.93 3.55 1j4tD1 LYS 59 H -0.05 0.18 0.17 -0.55 8.42 8.18 1j4tD1 LYS 59 HA -0.04 0.22 0.81 -0.75 4.32 4.56 1j4tD1 LYS 59 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.90 1j4tD1 LYS 59 HB3 -0.02 -0.02 0.12 -0.04 1.79 1.83 1j4tD1 LYS 59 HG2 -0.02 0.03 -0.10 -0.04 1.46 1.33 1j4tD1 LYS 59 HG3 -0.01 0.04 -0.17 -0.04 1.46 1.28 1j4tD1 LYS 59 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1j4tD1 LYS 59 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1j4tD1 LYS 59 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1j4tD1 LYS 59 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1j4tD1 LEU 60 H -0.17 0.03 -0.16 -0.55 8.37 7.52 1j4tD1 LEU 60 HA -0.07 0.11 0.25 -0.75 4.35 3.88 1j4tD1 LEU 60 HB2 -0.91 -0.05 -0.06 -0.04 1.64 0.57 1j4tD1 LEU 60 HB3 -0.27 0.03 -0.01 -0.04 1.64 1.35 1j4tD1 LEU 60 HG -0.17 -0.08 0.10 -0.04 1.64 1.44 1j4tD1 LEU 60 HD13 -0.25 -0.02 -0.08 -0.04 0.93 0.54 1j4tD1 LEU 60 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.77 1j4tD1 PRO 61 HA 0.06 0.12 0.45 -0.51 4.44 4.55 1j4tD1 PRO 61 HB2 0.08 0.00 0.19 -0.04 2.28 2.51 1j4tD1 PRO 61 HB3 0.05 0.04 0.14 -0.04 2.02 2.21 1j4tD1 PRO 61 HG2 0.20 -0.02 0.09 -0.04 2.03 2.26 1j4tD1 PRO 61 HG3 0.08 0.03 0.09 -0.04 2.03 2.20 1j4tD1 PRO 61 HD2 0.02 0.02 0.18 -0.04 3.68 3.85 1j4tD1 PRO 61 HD3 0.02 0.18 0.16 -0.04 3.65 3.97 1j4tD1 TYR 62 H 0.15 0.48 0.22 -0.55 8.29 8.59 1j4tD1 TYR 62 HA -0.08 0.18 0.97 -0.75 4.56 4.88 1j4tD1 TYR 62 HB2 -0.01 0.03 -0.07 -0.04 3.06 2.97 1j4tD1 TYR 62 HB3 -0.07 -0.04 -0.14 -0.04 2.98 2.68 1j4tD1 TYR 62 HD2 0.04 0.09 -0.80 -0.04 7.15 6.45 1j4tD1 TYR 62 HE2 0.08 0.07 -0.14 -0.04 6.85 6.82 1j4tD1 LYS 63 H -0.37 0.49 0.40 -0.55 8.42 8.38 1j4tD1 LYS 63 HA -0.13 0.06 0.66 -0.75 4.32 4.15 1j4tD1 ASN 64 H -0.03 0.11 0.21 -0.55 8.53 8.28 1j4tD1 ASN 64 HA 0.05 0.25 1.06 -0.75 4.76 5.36 1j4tD1 ASN 64 HB2 0.00 -0.07 0.19 -0.04 2.88 2.96 1j4tD1 ASN 64 HB3 0.01 0.03 -0.05 -0.04 2.79 2.74 1j4tD1 ASN 64 HD21 -0.02 -0.05 -0.07 -0.04 7.03 6.85 1j4tD1 ASN 64 HD22 -0.03 0.09 -0.03 -0.04 7.74 7.73 1j4tD1 VAL 65 H 0.11 0.53 0.32 -0.55 8.24 8.66 1j4tD1 VAL 65 HA 0.11 0.16 0.93 -0.75 4.13 4.58 1j4tD1 VAL 65 HB 0.31 -0.01 -0.11 -0.04 2.12 2.27 1j4tD1 VAL 65 HG13 -0.44 0.01 -0.07 -0.04 0.97 0.42 1j4tD1 VAL 65 HG23 0.18 0.02 0.03 -0.04 0.95 1.14 1j4tD1 LYS 66 H 0.02 0.25 0.18 -0.55 8.42 8.33 1j4tD1 LYS 66 HA -0.13 0.15 0.74 -0.75 4.32 4.33 1j4tD1 LYS 66 HB2 -0.02 -0.05 0.10 -0.04 1.87 1.86 1j4tD1 LYS 66 HB3 -0.06 -0.00 -0.01 -0.04 1.79 1.68 1j4tD1 LYS 66 HG2 -0.08 -0.03 -0.01 -0.04 1.46 1.30 1j4tD1 LYS 66 HG3 -0.08 0.13 0.06 -0.04 1.46 1.53 1j4tD1 LYS 66 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.51 1j4tD1 LYS 66 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 1j4tD1 LYS 66 HE2 -0.05 -0.02 -0.07 -0.04 2.99 2.82 1j4tD1 LYS 66 HE3 -0.04 0.05 -0.13 -0.04 2.99 2.83 1j4tD1 ILE 67 H -0.25 0.92 0.36 -0.55 8.25 8.72 1j4tD1 ILE 67 HA -0.22 0.12 0.92 -0.75 4.18 4.24 1j4tD1 ILE 67 HB -0.55 -0.05 0.21 -0.04 1.89 1.46 1j4tD1 ILE 67 HG12 -0.19 0.04 -0.06 -0.04 1.49 1.23 1j4tD1 ILE 67 HG13 -0.32 -0.05 -0.23 -0.04 1.21 0.57 1j4tD1 ILE 67 HG23 -1.68 -0.01 -0.07 -0.04 0.93 -0.88 1j4tD1 ILE 67 HD13 -0.46 -0.00 -0.08 -0.04 0.88 0.29 1j4tD1 GLU 68 H 0.01 0.21 0.10 -0.55 8.60 8.37 1j4tD1 GLU 68 HA -0.10 0.22 1.23 -0.75 4.29 4.89 1j4tD1 GLU 68 HB2 0.03 -0.04 -0.04 -0.04 2.09 1.99 1j4tD1 GLU 68 HB3 0.06 -0.02 -0.02 -0.04 1.99 1.97 1j4tD1 GLU 68 HG2 -0.00 0.09 -0.01 -0.04 2.34 2.38 1j4tD1 GLU 68 HG3 -0.04 -0.01 -0.05 -0.04 2.34 2.20 1j4tD1 LEU 69 H -0.02 0.88 0.39 -0.55 8.37 9.07 1j4tD1 LEU 69 HA 0.10 0.09 0.83 -0.75 4.35 4.61 1j4tD1 LEU 69 HB2 0.04 0.23 0.16 -0.04 1.64 2.03 1j4tD1 LEU 69 HB3 0.13 0.08 0.02 -0.04 1.64 1.83 1j4tD1 LEU 69 HG 0.09 -0.06 -0.18 -0.04 1.64 1.44 1j4tD1 LEU 69 HD13 -0.07 -0.04 -0.40 -0.04 0.93 0.37 1j4tD1 LEU 69 HD23 -0.04 0.01 -0.20 -0.04 0.89 0.62 1j4tD1 LYS 70 H 0.11 0.10 0.10 -0.55 8.42 8.16 1j4tD1 LYS 70 HA 0.09 0.18 0.72 -0.75 4.32 4.55 1j4tD1 PHE 71 H 0.25 0.45 -0.27 -0.55 8.34 8.21 1j4tD1 PHE 71 HA 0.10 0.08 0.42 -0.75 4.62 4.45 1j4tD1 PHE 71 HB2 0.07 0.20 -0.01 -0.04 3.15 3.37 1j4tD1 PHE 71 HB3 0.05 -0.01 0.05 -0.04 3.06 3.11 1j4tD1 PHE 71 HD2 0.07 0.03 -0.16 -0.04 7.28 7.18 1j4tD1 PHE 71 HE2 0.05 0.04 -0.12 -0.04 7.38 7.31 1j4tD1 PHE 71 HZ 0.05 -0.07 -0.10 -0.04 7.32 7.16 1j4tD1 PRO 72 HA -0.59 0.04 0.31 -0.51 4.44 3.68 1j4tD1 PRO 72 HB2 -0.25 0.04 -0.04 -0.04 2.28 1.99 1j4tD1 PRO 72 HB3 -0.39 0.03 0.05 -0.04 2.02 1.66 1j4tD1 PRO 72 HG2 -0.40 0.04 0.05 -0.04 2.03 1.68 1j4tD1 PRO 72 HG3 -1.59 -0.02 -0.03 -0.04 2.03 0.35 1j4tD1 PRO 72 HD2 -0.26 0.04 0.20 -0.04 3.68 3.61 1j4tD1 PRO 72 HD3 -0.44 0.23 0.50 -0.04 3.65 3.91 1j4tD1 ASP 73 H -0.06 0.19 0.03 -0.55 8.40 8.01 1j4tD1 ASP 73 HA 0.06 0.05 0.43 -0.75 4.63 4.43 1j4tD1 ASP 73 HB2 0.02 0.05 0.07 -0.04 2.71 2.82 1j4tD1 ASP 73 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 1j4tD1 GLU 74 H 0.09 0.62 -0.12 -0.55 8.60 8.65 1j4tD1 GLU 74 HA -0.04 0.16 1.05 -0.75 4.29 4.71 1j4tD1 GLU 74 HB2 0.05 0.03 0.05 -0.04 2.09 2.18 1j4tD1 GLU 74 HB3 0.10 -0.12 0.00 -0.04 1.99 1.93 1j4tD1 GLU 74 HG2 0.09 0.05 -0.29 -0.04 2.34 2.15 1j4tD1 GLU 74 HG3 0.02 -0.15 0.06 -0.04 2.34 2.22 1j4tD1 PHE 75 H -0.45 0.20 0.13 -0.55 8.34 7.67 1j4tD1 PHE 75 HA 0.12 0.19 0.94 -0.75 4.62 5.11 1j4tD1 PHE 75 HB2 0.11 0.01 0.10 -0.04 3.15 3.34 1j4tD1 PHE 75 HB3 0.12 0.06 -0.12 -0.04 3.06 3.08 1j4tD1 PHE 75 HD2 0.07 0.15 -0.22 -0.04 7.28 7.25 1j4tD1 PHE 75 HE2 0.04 0.05 -0.03 -0.04 7.38 7.41 1j4tD1 PHE 75 HZ 0.04 0.01 0.00 -0.04 7.32 7.32 1j4tD1 LEU 76 H 0.25 0.13 0.12 -0.55 8.37 8.32 1j4tD1 LEU 76 HA 0.17 0.07 0.52 -0.75 4.35 4.37 1j4tD1 LEU 76 HB2 0.24 -0.08 0.16 -0.04 1.64 1.91 1j4tD1 LEU 76 HB3 0.24 0.04 -0.04 -0.04 1.64 1.84 1j4tD1 LEU 76 HG 0.39 0.15 0.04 -0.04 1.64 2.17 1j4tD1 LEU 76 HD13 0.12 -0.00 -0.07 -0.04 0.93 0.94 1j4tD1 LEU 76 HD23 0.25 -0.01 -0.05 -0.04 0.89 1.04 1j4tD1 GLU 77 H 0.11 0.32 0.15 -0.55 8.60 8.63 1j4tD1 GLU 77 HA 0.19 0.24 0.93 -0.75 4.29 4.91 1j4tD1 GLU 77 HB2 0.09 0.10 0.12 -0.04 2.09 2.36 1j4tD1 GLU 77 HB3 -0.02 -0.05 -0.16 -0.04 1.99 1.72 1j4tD1 GLU 77 HG2 0.03 0.04 -0.38 -0.04 2.34 1.99 1j4tD1 GLU 77 HG3 0.05 -0.06 -0.25 -0.04 2.34 2.04 1j4tD1 SER 78 H 0.16 0.17 -0.04 -0.55 8.46 8.21 1j4tD1 SER 78 HA 0.07 0.23 0.83 -0.75 4.49 4.87 1j4tD1 SER 78 HB2 0.05 0.13 -0.52 -0.04 3.95 3.57 1j4tD1 SER 78 HB3 0.07 -0.12 -0.12 -0.04 3.93 3.72 1j4tD1 VAL 79 H -0.03 0.35 0.08 -0.55 8.24 8.09 1j4tD1 VAL 79 HA -0.13 0.14 0.63 -0.75 4.13 4.02 1j4tD1 VAL 79 HB 0.03 -0.04 0.02 -0.04 2.12 2.09 1j4tD1 VAL 79 HG13 0.02 0.00 -0.08 -0.04 0.97 0.87 1j4tD1 VAL 79 HG23 0.26 -0.01 -0.29 -0.04 0.95 0.87 1j4tD1 SER 80 H -0.35 0.32 0.24 -0.55 8.46 8.13 1j4tD1 SER 80 HA -0.79 0.22 0.79 -0.75 4.49 3.96 1j4tD1 SER 80 HB2 -0.17 0.01 0.06 -0.04 3.95 3.81 1j4tD1 SER 80 HB3 -0.29 0.02 0.20 -0.04 3.93 3.81 1j4tD1 GLY 81 H -1.08 0.41 0.33 -0.55 8.43 7.55 1j4tD1 GLY 81 HA2 -0.26 0.00 0.29 -0.51 4.01 3.53 1j4tD1 GLY 81 HA3 -0.80 0.13 0.44 -0.51 4.01 3.26 1j4tD1 TYR 82 H 0.02 0.31 0.24 -0.55 8.29 8.30 1j4tD1 TYR 82 HA 0.07 0.32 0.65 -0.75 4.56 4.84 1j4tD1 TYR 82 HB2 -0.01 -0.06 -0.03 -0.04 3.06 2.91 1j4tD1 TYR 82 HB3 0.02 0.17 -0.41 -0.04 2.98 2.72 1j4tD1 TYR 82 HD2 -0.01 -0.09 -0.52 -0.04 7.15 6.48 1j4tD1 TYR 82 HE2 -0.08 -0.04 -0.11 -0.04 6.85 6.57 1j4tD1 THR 83 H 0.15 0.50 0.27 -0.55 8.28 8.65 1j4tD1 THR 83 HA 0.15 0.24 1.10 -0.75 4.39 5.13 1j4tD1 THR 83 HB 0.20 -0.04 -0.05 -0.04 4.32 4.39 1j4tD1 THR 83 HG23 0.14 0.03 0.12 -0.04 1.22 1.47 1j4tD1 GLY 84 H 0.11 0.71 0.41 -0.55 8.43 9.11 1j4tD1 GLY 84 HA2 0.10 0.03 0.53 -0.51 4.01 4.16 1j4tD1 GLY 84 HA3 0.11 0.06 0.45 -0.51 4.01 4.11 1j4tD1 PRO 85 HA 0.12 0.15 0.45 -0.51 4.44 4.64 1j4tD1 PRO 85 HB2 0.09 -0.04 -0.10 -0.04 2.28 2.20 1j4tD1 PRO 85 HB3 0.08 0.22 -0.32 -0.04 2.02 1.96 1j4tD1 PRO 85 HG2 0.07 0.00 0.03 -0.04 2.03 2.09 1j4tD1 PRO 85 HG3 0.07 0.10 -0.02 -0.04 2.03 2.13 1j4tD1 PRO 85 HD2 0.09 0.07 0.15 -0.04 3.68 3.95 1j4tD1 PRO 85 HD3 0.08 0.10 0.23 -0.04 3.65 4.02 1j4tD1 PHE 86 H 0.22 0.24 0.11 -0.55 8.34 8.35 1j4tD1 PHE 86 HA 0.06 0.28 1.15 -0.75 4.62 5.35 1j4tD1 PHE 86 HB2 0.09 0.14 -0.04 -0.04 3.15 3.29 1j4tD1 PHE 86 HB3 0.07 -0.05 0.11 -0.04 3.06 3.15 1j4tD1 PHE 86 HD2 0.09 0.10 0.06 -0.04 7.28 7.50 1j4tD1 PHE 86 HE2 0.12 0.07 0.01 -0.04 7.38 7.54 1j4tD1 PHE 86 HZ 0.06 0.06 0.03 -0.04 7.32 7.43 1j4tD1 SER 87 H 0.17 0.26 0.02 -0.55 8.46 8.36 1j4tD1 SER 87 HA -0.07 0.11 0.28 -0.75 4.49 4.05 1j4tD1 SER 87 HB2 0.03 0.01 0.11 -0.04 3.95 4.05 1j4tD1 SER 87 HB3 -0.04 0.03 0.05 -0.04 3.93 3.92 1j4tD1 ALA 88 H -1.45 0.05 -0.22 -0.55 8.40 6.23 1j4tD1 ALA 88 HA -0.27 0.14 0.32 -0.75 4.34 3.77 1j4tD1 ALA 88 HB3 -0.56 -0.00 0.07 -0.04 1.41 0.88 1j4tD1 LEU 89 H -0.86 0.04 -0.16 -0.55 8.37 6.84 1j4tD1 LEU 89 HA -0.07 0.09 0.32 -0.75 4.35 3.93 1j4tD1 LEU 89 HB2 0.11 0.01 0.01 -0.04 1.64 1.73 1j4tD1 LEU 89 HB3 0.06 -0.00 0.09 -0.04 1.64 1.75 1j4tD1 LEU 89 HG 0.64 -0.06 -0.03 -0.04 1.64 2.15 1j4tD1 LEU 89 HD13 0.11 0.00 -0.09 -0.04 0.93 0.91 1j4tD1 LEU 89 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.86 1j4tD1 ALA 90 H -0.20 0.07 -1.29 -0.55 8.40 6.44 1j4tD1 ALA 90 HA -0.06 0.01 0.20 -0.75 4.34 3.74 1j4tD1 ALA 90 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 1j4tD1 THR 91 H 0.02 0.33 -0.07 -0.55 8.28 8.01 1j4tD1 THR 91 HA 0.03 0.28 1.11 -0.75 4.39 5.05 1j4tD1 THR 91 HB 0.05 -0.06 0.04 -0.04 4.32 4.31 1j4tD1 THR 91 HG23 0.06 0.00 -0.20 -0.04 1.22 1.05 1j4tD1 PRO 92 HA 0.03 0.09 0.48 -0.51 4.44 4.53 1j4tD1 PRO 92 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 1j4tD1 PRO 92 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1j4tD1 PRO 92 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 1j4tD1 PRO 92 HG3 0.02 0.06 0.07 -0.04 2.03 2.13 1j4tD1 PRO 92 HD2 0.03 0.08 0.27 -0.04 3.68 4.01 1j4tD1 PRO 92 HD3 0.02 0.24 0.15 -0.04 3.65 4.01 1j4tD1 THR 93 H 0.04 0.05 -0.06 -0.55 8.28 7.76 1j4tD1 THR 93 HA 0.04 0.13 0.44 -0.75 4.39 4.25 1j4tD1 THR 93 HB 0.03 -0.08 0.08 -0.04 4.32 4.32 1j4tD1 THR 93 HG23 0.04 -0.02 -0.17 -0.04 1.22 1.03 1j4tD1 PRO 94 HA 0.08 0.01 0.16 -0.51 4.44 4.18 1j4tD1 PRO 94 HB2 0.06 0.10 -0.19 -0.04 2.28 2.21 1j4tD1 PRO 94 HB3 0.08 -0.01 -0.15 -0.04 2.02 1.90 1j4tD1 PRO 94 HG2 0.05 0.06 0.03 -0.04 2.03 2.13 1j4tD1 PRO 94 HG3 0.06 0.05 -0.01 -0.04 2.03 2.09 1j4tD1 PRO 94 HD2 0.03 0.09 0.16 -0.04 3.68 3.92 1j4tD1 PRO 94 HD3 0.04 0.11 0.20 -0.04 3.65 3.95 1j4tD1 VAL 95 H 0.10 0.44 0.10 -0.55 8.24 8.34 1j4tD1 VAL 95 HA 0.08 0.16 0.88 -0.75 4.13 4.50 1j4tD1 VAL 95 HB 0.14 -0.09 0.04 -0.04 2.12 2.17 1j4tD1 VAL 95 HG13 0.13 0.02 -0.07 -0.04 0.97 1.01 1j4tD1 VAL 95 HG23 0.11 -0.01 -0.09 -0.04 0.95 0.92 1j4tD1 VAL 96 H 0.10 0.60 0.32 -0.55 8.24 8.71 1j4tD1 VAL 96 HA 0.13 0.16 1.25 -0.75 4.13 4.92 1j4tD1 VAL 96 HB 0.13 0.02 -0.05 -0.04 2.12 2.18 1j4tD1 VAL 96 HG13 0.09 0.01 -0.08 -0.04 0.97 0.94 1j4tD1 VAL 96 HG23 0.15 -0.04 -0.21 -0.04 0.95 0.81 1j4tD1 ARG 97 H 0.13 0.95 0.55 -0.55 8.46 9.53 1j4tD1 ARG 97 HA 0.03 -0.04 0.97 -0.75 4.34 4.55 1j4tD1 ARG 97 HB2 0.12 -0.00 0.11 -0.04 1.90 2.08 1j4tD1 ARG 97 HB3 -0.01 -0.00 0.16 -0.04 1.80 1.90 1j4tD1 ARG 97 HG2 0.09 -0.07 -0.00 -0.04 1.67 1.65 1j4tD1 ARG 97 HG3 0.06 0.13 -0.02 -0.04 1.67 1.80 1j4tD1 ARG 97 HD2 -0.01 -0.09 -0.34 -0.04 3.22 2.74 1j4tD1 ARG 97 HD3 0.03 0.12 -0.19 -0.04 3.22 3.14 1j4tD1 SER 98 H 0.12 0.09 0.28 -0.55 8.46 8.40 1j4tD1 SER 98 HA 0.07 0.61 1.01 -0.75 4.49 5.43 1j4tD1 SER 98 HB2 0.00 0.21 -0.33 -0.04 3.95 3.78 1j4tD1 SER 98 HB3 0.10 -0.04 -0.28 -0.04 3.93 3.67 1j4tD1 LEU 99 H 0.12 0.27 0.14 -0.55 8.37 8.36 1j4tD1 LEU 99 HA -0.13 0.22 0.81 -0.75 4.35 4.50 1j4tD1 LEU 99 HB2 0.16 -0.03 -0.12 -0.04 1.64 1.61 1j4tD1 LEU 99 HB3 0.21 -0.02 0.05 -0.04 1.64 1.83 1j4tD1 LEU 99 HG -0.05 -0.03 -0.05 -0.04 1.64 1.47 1j4tD1 LEU 99 HD13 0.05 0.03 0.00 -0.04 0.93 0.97 1j4tD1 LEU 99 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.96 1j4tD1 THR 100 H -0.28 0.38 0.10 -0.55 8.28 7.94 1j4tD1 THR 100 HA 0.09 0.44 0.75 -0.75 4.39 4.92 1j4tD1 THR 100 HB -0.04 0.04 -0.21 -0.04 4.32 4.07 1j4tD1 THR 100 HG23 -0.05 -0.01 -0.25 -0.04 1.22 0.87 1j4tD1 PHE 101 H 0.50 0.34 -0.00 -0.55 8.34 8.63 1j4tD1 PHE 101 HA 0.12 0.27 1.09 -0.75 4.62 5.35 1j4tD1 PHE 101 HB2 0.20 -0.10 0.14 -0.04 3.15 3.35 1j4tD1 PHE 101 HB3 0.14 0.06 -0.00 -0.04 3.06 3.21 1j4tD1 PHE 101 HD2 0.19 0.08 -0.04 -0.04 7.28 7.48 1j4tD1 PHE 101 HE2 0.21 0.02 -0.12 -0.04 7.38 7.45 1j4tD1 PHE 101 HZ 0.26 0.02 -0.11 -0.04 7.32 7.45 1j4tD1 LYS 102 H 0.11 0.17 -0.05 -0.55 8.42 8.08 1j4tD1 LYS 102 HA 0.13 0.10 0.62 -0.75 4.32 4.42 1j4tD1 LYS 102 HB2 0.06 -0.07 -0.03 -0.04 1.87 1.79 1j4tD1 LYS 102 HB3 0.05 0.11 0.01 -0.04 1.79 1.93 1j4tD1 LYS 102 HG2 0.03 0.02 -0.07 -0.04 1.46 1.40 1j4tD1 LYS 102 HG3 0.03 -0.04 -0.12 -0.04 1.46 1.29 1j4tD1 LYS 102 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.53 1j4tD1 LYS 102 HD3 0.02 0.06 -0.07 -0.04 1.68 1.65 1j4tD1 LYS 102 HE2 0.00 -0.03 -0.09 -0.04 2.99 2.84 1j4tD1 LYS 102 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 1j4tD1 THR 103 H 0.09 0.57 0.13 -0.55 8.28 8.52 1j4tD1 THR 103 HA 0.10 0.11 1.13 -0.75 4.39 4.99 1j4tD1 THR 103 HB 0.26 0.07 -0.20 -0.04 4.32 4.42 1j4tD1 THR 103 HG23 0.05 -0.06 -0.04 -0.04 1.22 1.13 1j4tD1 ASN 104 H -0.16 0.37 0.19 -0.55 8.53 8.39 1j4tD1 ASN 104 HA -0.15 0.16 0.59 -0.75 4.76 4.60 1j4tD1 ASN 104 HB2 -0.57 0.04 0.11 -0.04 2.88 2.41 1j4tD1 ASN 104 HB3 -0.98 0.18 0.15 -0.04 2.79 2.10 1j4tD1 ASN 104 HD21 -0.22 0.59 0.28 -0.04 7.03 7.64 1j4tD1 ASN 104 HD22 -0.43 -0.00 0.02 -0.04 7.74 7.29 1j4tD1 LYS 105 H -0.08 -0.06 -0.05 -0.55 8.42 7.67 1j4tD1 LYS 105 HA -0.05 0.12 0.48 -0.75 4.32 4.11 1j4tD1 LYS 105 HB2 -0.00 -0.24 0.18 -0.04 1.87 1.77 1j4tD1 LYS 105 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 1j4tD1 LYS 105 HG2 0.00 -0.10 0.08 -0.04 1.46 1.40 1j4tD1 LYS 105 HG3 0.01 0.01 0.04 -0.04 1.46 1.47 1j4tD1 LYS 105 HD2 -0.06 0.05 -0.00 -0.04 1.69 1.64 1j4tD1 LYS 105 HD3 -0.00 0.01 -0.15 -0.04 1.68 1.49 1j4tD1 LYS 105 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1j4tD1 LYS 105 HE3 -0.02 0.01 0.08 -0.04 2.99 3.01 1j4tD1 GLY 106 H -0.01 -0.20 -0.06 -0.55 8.43 7.61 1j4tD1 GLY 106 HA2 -0.02 0.14 0.33 -0.51 4.01 3.95 1j4tD1 GLY 106 HA3 -0.02 0.06 0.25 -0.51 4.01 3.79 1j4tD1 ARG 107 H -0.01 -0.12 0.10 -0.55 8.46 7.86 1j4tD1 ARG 107 HA -0.09 0.11 0.35 -0.75 4.34 3.96 1j4tD1 ARG 107 HB2 -0.02 -0.05 0.02 -0.04 1.90 1.81 1j4tD1 ARG 107 HB3 -0.30 0.05 0.07 -0.04 1.80 1.58 1j4tD1 ARG 107 HG2 -0.08 0.07 0.03 -0.04 1.67 1.65 1j4tD1 ARG 107 HG3 -0.03 -0.11 0.08 -0.04 1.67 1.57 1j4tD1 ARG 107 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 1j4tD1 ARG 107 HD3 0.08 -0.05 0.03 -0.04 3.22 3.23 1j4tD1 THR 108 H -0.22 0.28 0.08 -0.55 8.28 7.88 1j4tD1 THR 108 HA 0.11 0.24 0.51 -0.75 4.39 4.50 1j4tD1 THR 108 HB 0.04 -0.00 -0.04 -0.04 4.32 4.27 1j4tD1 THR 108 HG23 -0.03 0.05 -0.20 -0.04 1.22 1.00 1j4tD1 PHE 109 H 0.60 0.40 -0.05 -0.55 8.34 8.73 1j4tD1 PHE 109 HA 0.10 0.08 0.85 -0.75 4.62 4.89 1j4tD1 PHE 109 HB2 0.40 -0.11 0.22 -0.04 3.15 3.62 1j4tD1 PHE 109 HB3 0.39 0.07 0.15 -0.04 3.06 3.63 1j4tD1 PHE 109 HD2 0.14 0.14 0.04 -0.04 7.28 7.56 1j4tD1 PHE 109 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.34 1j4tD1 PHE 109 HZ 0.02 0.10 -0.01 -0.04 7.32 7.39 1j4tD1 GLY 110 H -0.08 0.30 -0.19 -0.55 8.43 7.91 1j4tD1 GLY 110 HA2 -0.09 -0.03 0.26 -0.51 4.01 3.64 1j4tD1 GLY 110 HA3 -0.17 0.01 0.17 -0.51 4.01 3.51 1j4tD1 PRO 111 HA -0.13 0.00 0.17 -0.51 4.44 3.97 1j4tD1 PRO 111 HB2 -0.15 0.00 0.01 -0.04 2.28 2.11 1j4tD1 PRO 111 HB3 -0.10 0.05 -0.02 -0.04 2.02 1.91 1j4tD1 PRO 111 HG2 -0.10 0.02 0.03 -0.04 2.03 1.94 1j4tD1 PRO 111 HG3 -0.08 0.02 0.03 -0.04 2.03 1.96 1j4tD1 PRO 111 HD2 -0.15 0.10 0.06 -0.04 3.68 3.65 1j4tD1 PRO 111 HD3 -0.11 0.06 0.16 -0.04 3.65 3.72 1j4tD1 TYR 112 H -0.01 0.11 0.18 -0.55 8.29 8.02 1j4tD1 TYR 112 HA -0.31 0.12 0.83 -0.75 4.56 4.45 1j4tD1 TYR 112 HB2 -0.09 -0.09 0.17 -0.04 3.06 3.01 1j4tD1 TYR 112 HB3 -0.50 -0.08 0.01 -0.04 2.98 2.36 1j4tD1 TYR 112 HD2 -0.64 0.14 0.05 -0.04 7.15 6.66 1j4tD1 TYR 112 HE2 0.08 -0.08 -0.02 -0.04 6.85 6.79 1j4tD1 GLY 113 H 0.18 0.05 0.03 -0.55 8.43 8.14 1j4tD1 GLY 113 HA2 0.07 0.12 0.32 -0.51 4.01 4.01 1j4tD1 GLY 113 HA3 0.07 0.31 0.37 -0.51 4.01 4.25 1j4tD1 ASP 114 H -0.07 0.44 0.21 -0.55 8.40 8.43 1j4tD1 ASP 114 HA -0.08 0.01 0.29 -0.75 4.63 4.09 1j4tD1 ASP 114 HB2 -0.10 0.07 0.18 -0.04 2.71 2.82 1j4tD1 ASP 114 HB3 -0.09 -0.07 -0.07 -0.04 2.70 2.42 1j4tD1 GLU 115 H -0.18 0.12 0.05 -0.55 8.60 8.04 1j4tD1 GLU 115 HA -0.47 0.10 0.13 -0.75 4.29 3.29 1j4tD1 GLU 115 HB2 -0.30 -0.04 0.14 -0.04 2.09 1.85 1j4tD1 GLU 115 HB3 -0.68 -0.01 0.13 -0.04 1.99 1.39 1j4tD1 GLU 115 HG2 -0.13 0.04 -0.17 -0.04 2.34 2.04 1j4tD1 GLU 115 HG3 -0.15 0.02 -0.02 -0.04 2.34 2.15 1j4tD1 GLU 116 H -0.20 0.53 -0.29 -0.55 8.60 8.09 1j4tD1 GLU 116 HA -0.23 0.18 0.98 -0.75 4.29 4.47 1j4tD1 GLU 116 HB2 -0.04 -0.01 0.02 -0.04 2.09 2.02 1j4tD1 GLU 116 HB3 -0.10 -0.04 -0.14 -0.04 1.99 1.66 1j4tD1 GLU 116 HG2 -0.07 -0.02 -0.04 -0.04 2.34 2.17 1j4tD1 GLU 116 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.33 1j4tD1 GLY 117 H 0.14 0.25 0.15 -0.55 8.43 8.43 1j4tD1 GLY 117 HA2 0.12 -0.04 0.23 -0.51 4.01 3.82 1j4tD1 GLY 117 HA3 0.20 0.23 0.75 -0.51 4.01 4.68 1j4tD1 THR 118 H 0.14 0.54 0.37 -0.55 8.28 8.78 1j4tD1 THR 118 HA 0.11 0.07 0.91 -0.75 4.39 4.73 1j4tD1 THR 118 HB 0.09 0.02 0.25 -0.04 4.32 4.64 1j4tD1 THR 118 HG23 0.09 0.01 -0.02 -0.04 1.22 1.26 1j4tD1 TYR 119 H 0.10 0.08 0.17 -0.55 8.29 8.10 1j4tD1 TYR 119 HA -0.72 0.27 0.59 -0.75 4.56 3.94 1j4tD1 TYR 119 HB2 -0.22 -0.00 0.13 -0.04 3.06 2.93 1j4tD1 TYR 119 HB3 -0.14 -0.05 0.08 -0.04 2.98 2.82 1j4tD1 TYR 119 HD2 -0.64 0.21 0.10 -0.04 7.15 6.77 1j4tD1 TYR 119 HE2 -0.23 -0.05 0.01 -0.04 6.85 6.53 1j4tD1 PHE 120 H -0.95 0.35 0.24 -0.55 8.34 7.43 1j4tD1 PHE 120 HA -0.52 0.14 0.72 -0.75 4.62 4.21 1j4tD1 PHE 120 HB2 -0.81 0.03 0.04 -0.04 3.15 2.37 1j4tD1 PHE 120 HB3 -0.37 0.05 -0.32 -0.04 3.06 2.38 1j4tD1 PHE 120 HD2 -0.74 0.03 -0.37 -0.04 7.28 6.15 1j4tD1 PHE 120 HE2 -0.46 0.02 -0.28 -0.04 7.38 6.62 1j4tD1 PHE 120 HZ -0.26 0.01 -0.21 -0.04 7.32 6.83 1j4tD1 ASN 121 H -0.32 0.27 0.06 -0.55 8.53 7.99 1j4tD1 ASN 121 HA -0.49 0.14 0.92 -0.75 4.76 4.58 1j4tD1 ASN 121 HB2 -0.80 0.00 -0.21 -0.04 2.88 1.83 1j4tD1 ASN 121 HB3 -0.27 -0.02 0.08 -0.04 2.79 2.55 1j4tD1 ASN 121 HD21 -0.01 -0.00 -0.05 -0.04 7.03 6.93 1j4tD1 ASN 121 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.63 1j4tD1 LEU 122 H -0.19 0.75 0.21 -0.55 8.37 8.59 1j4tD1 LEU 122 HA -0.00 0.23 1.01 -0.75 4.35 4.84 1j4tD1 LEU 122 HB2 -0.12 -0.03 -0.04 -0.04 1.64 1.41 1j4tD1 LEU 122 HB3 -0.05 -0.02 0.18 -0.04 1.64 1.72 1j4tD1 LEU 122 HG 0.09 0.01 -0.31 -0.04 1.64 1.40 1j4tD1 LEU 122 HD13 0.22 0.01 -0.09 -0.04 0.93 1.02 1j4tD1 LEU 122 HD23 0.23 -0.02 -0.13 -0.04 0.89 0.93 1j4tD1 PRO 123 HA 0.03 0.12 0.77 -0.51 4.44 4.84 1j4tD1 PRO 123 HB2 0.03 0.05 -0.04 -0.04 2.28 2.28 1j4tD1 PRO 123 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 1j4tD1 PRO 123 HG2 0.02 0.00 0.09 -0.04 2.03 2.10 1j4tD1 PRO 123 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 1j4tD1 PRO 123 HD2 -0.00 0.21 0.11 -0.04 3.68 3.96 1j4tD1 PRO 123 HD3 -0.05 0.02 -0.38 -0.04 3.65 3.20 1j4tD1 ILE 124 H 0.08 0.58 0.18 -0.55 8.25 8.54 1j4tD1 ILE 124 HA 0.07 0.03 0.56 -0.75 4.18 4.10 1j4tD1 ILE 124 HB 0.13 0.05 -0.05 -0.04 1.89 1.98 1j4tD1 ILE 124 HG12 0.10 -0.04 -0.28 -0.04 1.49 1.23 1j4tD1 ILE 124 HG13 0.10 0.05 -0.28 -0.04 1.21 1.03 1j4tD1 ILE 124 HG23 0.09 -0.01 -0.37 -0.04 0.93 0.59 1j4tD1 ILE 124 HD13 0.13 -0.02 -0.31 -0.04 0.88 0.65 1j4tD1 GLU 125 H 0.06 0.06 0.12 -0.55 8.60 8.29 1j4tD1 GLU 125 HA 0.07 0.17 0.78 -0.75 4.29 4.56 1j4tD1 GLU 125 HB2 0.04 0.02 -0.02 -0.04 2.09 2.09 1j4tD1 GLU 125 HB3 0.04 -0.04 0.13 -0.04 1.99 2.08 1j4tD1 GLU 125 HG2 0.04 -0.03 -0.11 -0.04 2.34 2.20 1j4tD1 GLU 125 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 1j4tD1 ASN 126 H 0.05 0.13 0.08 -0.55 8.53 8.25 1j4tD1 ASN 126 HA 0.06 0.18 0.83 -0.75 4.76 5.07 1j4tD1 ASN 126 HB2 0.03 0.00 -0.12 -0.04 2.88 2.76 1j4tD1 ASN 126 HB3 0.03 -0.04 0.10 -0.04 2.79 2.84 1j4tD1 ASN 126 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 1j4tD1 ASN 126 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 1j4tD1 GLY 127 H 0.01 0.17 0.08 -0.55 8.43 8.14 1j4tD1 GLY 127 HA2 -0.01 -0.05 0.40 -0.51 4.01 3.83 1j4tD1 GLY 127 HA3 0.02 0.19 0.95 -0.51 4.01 4.65 1j4tD1 LEU 128 H -0.01 0.80 0.42 -0.55 8.37 9.03 1j4tD1 LEU 128 HA 0.04 0.24 0.99 -0.75 4.35 4.86 1j4tD1 LEU 128 HB2 -0.04 0.00 0.05 -0.04 1.64 1.62 1j4tD1 LEU 128 HB3 0.01 0.18 0.10 -0.04 1.64 1.89 1j4tD1 LEU 128 HG -0.23 -0.03 0.04 -0.04 1.64 1.38 1j4tD1 LEU 128 HD13 -0.40 0.01 -0.16 -0.04 0.93 0.34 1j4tD1 LEU 128 HD23 -0.06 0.01 -0.00 -0.04 0.89 0.80 1j4tD1 ILE 129 H 0.10 0.12 0.16 -0.55 8.25 8.08 1j4tD1 ILE 129 HA 0.02 0.27 0.81 -0.75 4.18 4.52 1j4tD1 ILE 129 HB 0.09 -0.07 0.02 -0.04 1.89 1.89 1j4tD1 ILE 129 HG12 0.04 0.03 -0.08 -0.04 1.49 1.45 1j4tD1 ILE 129 HG13 0.10 0.00 -0.15 -0.04 1.21 1.12 1j4tD1 ILE 129 HG23 -0.25 -0.00 0.02 -0.04 0.93 0.66 1j4tD1 ILE 129 HD13 0.20 -0.01 -0.12 -0.04 0.88 0.91 1j4tD1 VAL 130 H -0.02 -0.20 0.35 -0.55 8.24 7.83 1j4tD1 VAL 130 HA 0.08 0.03 0.65 -0.75 4.13 4.14 1j4tD1 VAL 130 HB 0.03 -0.01 -0.59 -0.04 2.12 1.50 1j4tD1 VAL 130 HG13 0.01 -0.12 -0.23 -0.04 0.97 0.59 1j4tD1 VAL 130 HG23 0.02 0.06 -0.30 -0.04 0.95 0.69 1j4tD1 GLY 131 H -0.05 0.00 0.34 -0.55 8.43 8.17 1j4tD1 GLY 131 HA2 -0.01 0.04 0.38 -0.51 4.01 3.91 1j4tD1 GLY 131 HA3 0.19 0.31 0.58 -0.51 4.01 4.58 1j4tD1 PHE 132 H 0.55 0.21 0.21 -0.55 8.34 8.76 1j4tD1 PHE 132 HA 0.15 0.30 1.46 -0.75 4.62 5.77 1j4tD1 PHE 132 HB2 0.61 -0.07 0.06 -0.04 3.15 3.71 1j4tD1 PHE 132 HB3 0.53 0.12 -0.03 -0.04 3.06 3.64 1j4tD1 PHE 132 HD2 0.32 0.06 -0.03 -0.04 7.28 7.59 1j4tD1 PHE 132 HE2 0.25 -0.01 -0.12 -0.04 7.38 7.46 1j4tD1 PHE 132 HZ 0.35 -0.01 -0.10 -0.04 7.32 7.52 1j4tD1 LYS 133 H 0.08 0.77 0.38 -0.55 8.42 9.09 1j4tD1 LYS 133 HA -0.16 0.10 0.98 -0.75 4.32 4.48 1j4tD1 LYS 133 HB2 -0.28 -0.05 -0.19 -0.04 1.87 1.31 1j4tD1 LYS 133 HB3 -0.30 -0.04 -0.15 -0.04 1.79 1.25 1j4tD1 LYS 133 HG2 -0.35 -0.00 -0.00 -0.04 1.46 1.06 1j4tD1 LYS 133 HG3 -0.23 0.20 0.28 -0.04 1.46 1.66 1j4tD1 LYS 133 HD2 -0.07 -0.05 -0.09 -0.04 1.69 1.44 1j4tD1 LYS 133 HD3 -0.19 0.04 -0.15 -0.04 1.68 1.34 1j4tD1 LYS 133 HE2 -0.14 0.02 -0.07 -0.04 2.99 2.76 1j4tD1 LYS 133 HE3 -0.11 0.05 -0.04 -0.04 2.99 2.84 1j4tD1 GLY 134 H -0.98 0.53 0.32 -0.55 8.43 7.76 1j4tD1 GLY 134 HA2 -0.67 -0.01 0.17 -0.51 4.01 2.99 1j4tD1 GLY 134 HA3 -1.75 0.11 0.49 -0.51 4.01 2.35 1j4tD1 ARG 135 H -0.53 0.41 0.21 -0.55 8.46 8.00 1j4tD1 ARG 135 HA -0.13 0.27 0.90 -0.75 4.34 4.62 1j4tD1 ARG 135 HB2 -0.19 -0.04 -0.31 -0.04 1.90 1.32 1j4tD1 ARG 135 HB3 -0.12 -0.17 0.06 -0.04 1.80 1.52 1j4tD1 ARG 135 HG2 -0.02 0.29 -0.09 -0.04 1.67 1.81 1j4tD1 ARG 135 HG3 -0.02 0.02 -0.47 -0.04 1.67 1.16 1j4tD1 ARG 135 HD2 -0.10 -0.15 -0.16 -0.04 3.22 2.77 1j4tD1 ARG 135 HD3 -0.06 -0.06 -0.16 -0.04 3.22 2.90 1j4tD1 THR 136 H 0.26 0.51 0.24 -0.55 8.28 8.75 1j4tD1 THR 136 HA 0.18 0.02 1.25 -0.75 4.39 5.08 1j4tD1 THR 136 HB 0.21 0.18 -0.00 -0.04 4.32 4.66 1j4tD1 THR 136 HG23 0.76 -0.03 -0.04 -0.04 1.22 1.86 1j4tD1 GLY 137 H 0.11 0.28 -0.07 -0.55 8.43 8.20 1j4tD1 GLY 137 HA2 0.07 0.15 0.91 -0.51 4.01 4.63 1j4tD1 GLY 137 HA3 0.06 -0.11 0.40 -0.51 4.01 3.84 1j4tD1 ASP 138 H 0.06 0.07 0.18 -0.55 8.40 8.16 1j4tD1 ASP 138 HA 0.02 0.13 0.59 -0.75 4.63 4.61 1j4tD1 ASP 138 HB2 0.05 -0.03 0.10 -0.04 2.71 2.78 1j4tD1 ASP 138 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 1j4tD1 LEU 139 H 0.08 -0.08 0.02 -0.55 8.37 7.84 1j4tD1 LEU 139 HA 0.05 0.13 0.79 -0.75 4.35 4.57 1j4tD1 LEU 139 HB2 0.11 -0.14 -0.05 -0.04 1.64 1.52 1j4tD1 LEU 139 HB3 0.13 0.09 0.09 -0.04 1.64 1.92 1j4tD1 LEU 139 HG 0.18 0.51 -0.24 -0.04 1.64 2.05 1j4tD1 LEU 139 HD13 -0.16 -0.03 -0.07 -0.04 0.93 0.63 1j4tD1 LEU 139 HD23 0.29 -0.04 -0.11 -0.04 0.89 0.98 1j4tD1 LEU 140 H 0.15 0.73 0.32 -0.55 8.37 9.02 1j4tD1 LEU 140 HA 0.21 0.14 0.94 -0.75 4.35 4.89 1j4tD1 LEU 140 HB2 0.22 0.16 -0.09 -0.04 1.64 1.89 1j4tD1 LEU 140 HB3 0.15 -0.07 0.16 -0.04 1.64 1.84 1j4tD1 LEU 140 HG 0.05 -0.00 -0.17 -0.04 1.64 1.48 1j4tD1 LEU 140 HD13 0.47 0.01 -0.03 -0.04 0.93 1.34 1j4tD1 LEU 140 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.64 1j4tD1 ASP 141 H 0.09 0.54 0.27 -0.55 8.40 8.76 1j4tD1 ASP 141 HA 0.07 -0.06 0.73 -0.75 4.63 4.61 1j4tD1 ASP 141 HB2 0.02 0.22 -0.11 -0.04 2.71 2.79 1j4tD1 ASP 141 HB3 0.01 -0.02 -0.16 -0.04 2.70 2.50 1j4tD1 ALA 142 H -0.08 0.32 0.22 -0.55 8.40 8.31 1j4tD1 ALA 142 HA -0.02 0.23 0.60 -0.75 4.34 4.40 1j4tD1 ALA 142 HB3 -0.12 -0.02 -0.16 -0.04 1.41 1.07 1j4tD1 ILE 143 H -0.03 0.46 0.32 -0.55 8.25 8.45 1j4tD1 ILE 143 HA -0.28 0.29 1.04 -0.75 4.18 4.49 1j4tD1 ILE 143 HB 0.13 -0.05 -0.26 -0.04 1.89 1.67 1j4tD1 ILE 143 HG12 -0.02 -0.01 -0.15 -0.04 1.49 1.26 1j4tD1 ILE 143 HG13 0.10 -0.02 0.01 -0.04 1.21 1.26 1j4tD1 ILE 143 HG23 -0.18 0.01 0.10 -0.04 0.93 0.82 1j4tD1 ILE 143 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1j4tD1 GLY 144 H -0.08 0.66 0.27 -0.55 8.43 8.74 1j4tD1 GLY 144 HA2 -0.22 0.15 0.87 -0.51 4.01 4.30 1j4tD1 GLY 144 HA3 -0.27 0.04 -0.03 -0.51 4.01 3.25 1j4tD1 ILE 145 H -0.17 0.59 0.21 -0.55 8.25 8.34 1j4tD1 ILE 145 HA -0.18 0.24 1.38 -0.75 4.18 4.86 1j4tD1 ILE 145 HB 0.23 -0.04 -0.20 -0.04 1.89 1.84 1j4tD1 ILE 145 HG12 -0.04 -0.02 -0.05 -0.04 1.49 1.35 1j4tD1 ILE 145 HG13 -0.35 0.11 0.23 -0.04 1.21 1.16 1j4tD1 ILE 145 HG23 0.12 0.00 -0.13 -0.04 0.93 0.88 1j4tD1 ILE 145 HD13 0.16 -0.01 -0.11 -0.04 0.88 0.88 1j4tD1 HIS 146 H -0.22 0.58 0.33 -0.55 8.41 8.55 1j4tD1 HIS 146 HA -0.04 0.30 1.12 -0.75 4.63 5.26 1j4tD1 HIS 146 HB2 -0.05 -0.16 0.04 -0.04 3.26 3.05 1j4tD1 HIS 146 HB3 -0.03 0.04 -0.16 -0.04 3.20 3.00 1j4tD1 HIS 146 HD2 0.06 0.05 -0.39 -0.04 6.97 6.65 1j4tD1 HIS 146 HE1 -0.03 0.02 -0.14 -0.04 7.75 7.55 1j4tD1 MET 147 H 0.07 0.73 0.25 -0.55 8.47 8.97 1j4tD1 MET 147 HA 0.03 0.29 1.28 -0.75 4.52 5.37 1j4tD1 MET 147 HB2 0.03 -0.06 -0.01 -0.04 2.15 2.07 1j4tD1 MET 147 HB3 0.03 0.00 0.02 -0.04 2.03 2.05 1j4tD1 MET 147 HG2 0.05 0.09 -0.21 -0.04 2.63 2.52 1j4tD1 MET 147 HG3 0.04 -0.09 -0.51 -0.04 2.56 1.97 1j4tD1 MET 147 HE3 0.05 -0.00 -0.16 -0.04 2.10 1.94 1j4tD1 SER 148 H 0.01 0.57 0.33 -0.55 8.46 8.84 1j4tD1 SER 148 HA -0.00 0.06 0.64 -0.75 4.49 4.44 1j4tD1 SER 148 HB2 -0.00 -0.01 -0.22 -0.04 3.95 3.68 1j4tD1 SER 148 HB3 -0.01 0.12 -0.01 -0.04 3.93 3.99 1j4tD1 LEU 149 H -0.01 0.18 0.07 -0.55 8.37 8.06 1j4tD1 LEU 149 HA -0.02 0.14 0.65 -0.75 4.35 4.36 1j4tD1 LEU 149 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.65 1j4tD1 LEU 149 HB3 -0.02 0.04 0.08 -0.04 1.64 1.70 1j4tD1 LEU 149 HG -0.01 0.01 -0.00 -0.04 1.64 1.60 1j4tD1 LEU 149 HD13 -0.00 0.00 -0.12 -0.04 0.93 0.77 1j4tD1 LEU 149 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.83