============================================================================= 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. PHE 23 1.000 -21.987 -4.210 48.951 -99.200 -91.000 TYR 30 0.840 -21.652 -4.576 55.174 -99.200 -91.000 TYR 32 0.840 -26.058 -3.277 45.554 -99.200 -91.000 TYR 51 0.840 -29.990 0.350 38.913 -99.200 -91.000 PHE 52 1.000 -31.210 -8.805 38.946 -99.200 -91.000 PHE 53 1.000 -30.158 -1.665 33.505 -99.200 -91.000 PHE 59 1.000 -40.297 -1.689 39.194 -99.200 -91.000 PHE 68 1.000 -40.496 -4.471 42.422 -99.200 -91.000 TYR 71 0.840 -44.045 0.193 43.921 -99.200 -91.000 TYR 74 0.840 -33.898 10.026 41.067 -99.200 -91.000 TYR 78 0.840 -43.111 1.994 38.068 -99.200 -91.000 TYR 79 0.840 -34.402 4.241 39.495 -99.200 -91.000 TYR 85 0.840 -29.704 -11.001 46.875 -99.200 -91.000 HIS 94 0.900 -24.094 -14.962 53.661 -99.200 -91.000 PHE 97 1.000 -25.016 -0.949 51.942 -99.200 -91.000 PHE 112 1.000 -37.922 -6.312 56.013 -99.200 -91.000 PHE 117 1.000 -34.766 1.599 57.890 -99.200 -91.000 PHE 119 1.000 -30.489 11.907 55.554 -99.200 -91.000 TYR 136 0.840 -33.165 7.720 56.849 -99.200 -91.000 TYR 138 0.840 -26.452 3.932 64.144 -99.200 -91.000 HIS 160 0.900 -23.559 -8.287 62.315 -99.200 -91.000 TYR 170 0.840 -22.733 -15.707 73.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j41D1 LYS 5 HA -0.00 0.10 0.25 -0.75 4.32 3.91 2j41D1 LYS 5 HB2 0.01 -0.09 -0.01 -0.04 1.87 1.74 2j41D1 LYS 5 HB3 0.02 0.12 -0.14 -0.04 1.79 1.75 2j41D1 LYS 5 HG2 0.01 0.03 -0.05 -0.04 1.46 1.41 2j41D1 LYS 5 HG3 0.01 -0.05 -0.00 -0.04 1.46 1.38 2j41D1 LYS 5 HD2 0.05 0.04 -0.08 -0.04 1.69 1.66 2j41D1 LYS 5 HD3 0.04 -0.04 -0.07 -0.04 1.68 1.57 2j41D1 LYS 5 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2j41D1 LYS 5 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.95 2j41D1 GLY 6 H 0.01 0.37 0.14 -0.55 8.43 8.40 2j41D1 GLY 6 HA2 0.08 0.07 0.29 -0.51 4.01 3.94 2j41D1 GLY 6 HA3 0.06 0.20 -0.35 -0.51 4.01 3.41 2j41D1 LEU 7 H 0.05 0.03 0.09 -0.55 8.37 7.99 2j41D1 LEU 7 HA -0.06 0.16 0.57 -0.75 4.35 4.26 2j41D1 LEU 7 HB2 -0.08 -0.10 0.04 -0.04 1.64 1.45 2j41D1 LEU 7 HB3 -0.14 0.01 -0.07 -0.04 1.64 1.40 2j41D1 LEU 7 HG -0.35 0.04 0.01 -0.04 1.64 1.30 2j41D1 LEU 7 HD13 -0.43 -0.02 -0.06 -0.04 0.93 0.38 2j41D1 LEU 7 HD23 -0.16 0.04 -0.05 -0.04 0.89 0.68 2j41D1 LEU 8 H -0.11 0.18 0.16 -0.55 8.37 8.06 2j41D1 LEU 8 HA -0.16 0.23 0.97 -0.75 4.35 4.63 2j41D1 LEU 8 HB2 -0.31 0.07 0.06 -0.04 1.64 1.42 2j41D1 LEU 8 HB3 -0.28 -0.07 0.19 -0.04 1.64 1.43 2j41D1 LEU 8 HG -0.39 -0.03 -0.26 -0.04 1.64 0.92 2j41D1 LEU 8 HD13 -0.25 0.04 -0.04 -0.04 0.93 0.63 2j41D1 LEU 8 HD23 -0.91 -0.00 -0.06 -0.04 0.89 -0.13 2j41D1 ILE 9 H -0.19 0.82 0.31 -0.55 8.25 8.64 2j41D1 ILE 9 HA -0.30 0.17 0.86 -0.75 4.18 4.16 2j41D1 ILE 9 HB -0.29 -0.06 0.11 -0.04 1.89 1.61 2j41D1 ILE 9 HG12 -0.22 0.02 -0.14 -0.04 1.49 1.11 2j41D1 ILE 9 HG13 -0.17 -0.01 -0.34 -0.04 1.21 0.65 2j41D1 ILE 9 HG23 -0.35 -0.01 -0.14 -0.04 0.93 0.38 2j41D1 ILE 9 HD13 -0.42 -0.01 -0.16 -0.04 0.88 0.25 2j41D1 VAL 10 H -0.41 0.90 0.37 -0.55 8.24 8.55 2j41D1 VAL 10 HA -0.34 0.13 1.06 -0.75 4.13 4.23 2j41D1 VAL 10 HB -0.61 -0.01 0.11 -0.04 2.12 1.57 2j41D1 VAL 10 HG13 0.04 -0.03 -0.22 -0.04 0.97 0.71 2j41D1 VAL 10 HG23 -0.57 0.02 -0.27 -0.04 0.95 0.09 2j41D1 LEU 11 H -0.34 0.84 0.35 -0.55 8.37 8.67 2j41D1 LEU 11 HA -0.02 0.27 1.11 -0.75 4.35 4.96 2j41D1 LEU 11 HB2 -0.17 -0.01 0.04 -0.04 1.64 1.47 2j41D1 LEU 11 HB3 -0.02 -0.02 0.27 -0.04 1.64 1.84 2j41D1 LEU 11 HG 0.02 -0.01 -0.14 -0.04 1.64 1.47 2j41D1 LEU 11 HD13 0.04 0.03 -0.05 -0.04 0.93 0.92 2j41D1 LEU 11 HD23 0.24 -0.02 -0.05 -0.04 0.89 1.01 2j41D1 SER 12 H 0.09 0.63 0.32 -0.55 8.46 8.96 2j41D1 SER 12 HA -0.00 0.22 0.70 -0.75 4.49 4.65 2j41D1 SER 12 HB2 0.19 0.00 -0.18 -0.04 3.95 3.92 2j41D1 SER 12 HB3 0.36 0.03 -0.03 -0.04 3.93 4.26 2j41D1 GLY 13 H -0.11 0.12 0.20 -0.55 8.43 8.10 2j41D1 GLY 13 HA2 -1.12 0.06 0.36 -0.51 4.01 2.80 2j41D1 GLY 13 HA3 -0.64 0.31 0.75 -0.51 4.01 3.92 2j41D1 PRO 14 HA 0.00 -0.03 0.35 -0.51 4.44 4.25 2j41D1 PRO 14 HB2 0.00 0.14 0.02 -0.04 2.28 2.40 2j41D1 PRO 14 HB3 0.06 -0.00 0.14 -0.04 2.02 2.17 2j41D1 PRO 14 HG2 -0.06 0.04 0.09 -0.04 2.03 2.07 2j41D1 PRO 14 HG3 0.08 0.04 0.13 -0.04 2.03 2.24 2j41D1 PRO 14 HD2 -0.49 0.49 0.33 -0.04 3.68 3.97 2j41D1 PRO 14 HD3 -0.50 0.12 0.23 -0.04 3.65 3.45 2j41D1 SER 15 H 0.03 0.09 0.20 -0.55 8.46 8.24 2j41D1 SER 15 HA 0.00 -0.03 0.52 -0.75 4.49 4.23 2j41D1 SER 15 HB2 0.07 0.05 0.12 -0.04 3.95 4.15 2j41D1 SER 15 HB3 0.14 0.03 0.08 -0.04 3.93 4.15 2j41D1 GLY 16 H -0.00 0.07 0.21 -0.55 8.43 8.15 2j41D1 GLY 16 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 2j41D1 GLY 16 HA3 0.02 0.14 0.34 -0.51 4.01 4.00 2j41D1 VAL 17 H -0.04 0.29 -0.29 -0.55 8.24 7.65 2j41D1 VAL 17 HA -0.03 0.15 0.42 -0.75 4.13 3.92 2j41D1 VAL 17 HB -0.09 0.08 -0.07 -0.04 2.12 2.00 2j41D1 VAL 17 HG13 -0.14 0.01 -0.22 -0.04 0.97 0.57 2j41D1 VAL 17 HG23 -0.09 0.04 -0.28 -0.04 0.95 0.58 2j41D1 GLY 18 H -0.03 -0.11 -0.16 -0.55 8.43 7.59 2j41D1 GLY 18 HA2 -0.01 -0.03 0.17 -0.51 4.01 3.62 2j41D1 GLY 18 HA3 -0.02 0.31 0.69 -0.51 4.01 4.48 2j41D1 LYS 19 H -0.04 0.05 -0.02 -0.55 8.42 7.85 2j41D1 LYS 19 HA 0.00 0.16 0.31 -0.75 4.32 4.03 2j41D1 LYS 19 HB2 -0.03 -0.11 -0.01 -0.04 1.87 1.68 2j41D1 LYS 19 HB3 0.02 0.10 -0.13 -0.04 1.79 1.74 2j41D1 LYS 19 HG2 -0.07 0.13 -0.23 -0.04 1.46 1.26 2j41D1 LYS 19 HG3 -0.09 -0.08 -0.14 -0.04 1.46 1.12 2j41D1 LYS 19 HD2 -0.03 0.14 -0.14 -0.04 1.69 1.62 2j41D1 LYS 19 HD3 -0.10 -0.05 -0.27 -0.04 1.68 1.21 2j41D1 LYS 19 HE2 -0.09 -0.09 -0.14 -0.04 2.99 2.62 2j41D1 LYS 19 HE3 -0.09 -0.05 -0.22 -0.04 2.99 2.59 2j41D1 GLY 20 H -0.01 0.04 -0.15 -0.55 8.43 7.76 2j41D1 GLY 20 HA2 0.01 0.15 0.35 -0.51 4.01 4.00 2j41D1 GLY 20 HA3 0.00 0.07 0.22 -0.51 4.01 3.79 2j41D1 THR 21 H -0.01 0.02 -0.33 -0.55 8.28 7.41 2j41D1 THR 21 HA -0.02 0.08 0.33 -0.75 4.39 4.03 2j41D1 THR 21 HB -0.01 0.12 0.08 -0.04 4.32 4.47 2j41D1 THR 21 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 2j41D1 VAL 22 H -0.00 0.47 -0.20 -0.55 8.24 7.95 2j41D1 VAL 22 HA -0.02 0.02 0.39 -0.75 4.13 3.78 2j41D1 VAL 22 HB 0.03 0.06 0.07 -0.04 2.12 2.24 2j41D1 VAL 22 HG13 0.03 0.00 -0.22 -0.04 0.97 0.74 2j41D1 VAL 22 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 2j41D1 ARG 23 H 0.03 0.64 -0.05 -0.55 8.46 8.54 2j41D1 ARG 23 HA -0.10 0.02 0.41 -0.75 4.34 3.92 2j41D1 ARG 23 HB2 0.26 -0.02 0.05 -0.04 1.90 2.15 2j41D1 ARG 23 HB3 0.02 0.04 0.12 -0.04 1.80 1.94 2j41D1 ARG 23 HG2 -0.03 -0.02 -0.08 -0.04 1.67 1.50 2j41D1 ARG 23 HG3 0.19 -0.02 -0.10 -0.04 1.67 1.70 2j41D1 ARG 23 HD2 -0.27 0.07 -0.56 -0.04 3.22 2.42 2j41D1 ARG 23 HD3 -1.18 0.03 -0.17 -0.04 3.22 1.86 2j41D1 LYS 24 H -0.05 0.61 -0.18 -0.55 8.42 8.24 2j41D1 LYS 24 HA -0.09 0.05 0.41 -0.75 4.32 3.93 2j41D1 LYS 24 HB2 -0.05 0.15 0.15 -0.04 1.87 2.09 2j41D1 LYS 24 HB3 -0.05 -0.01 -0.05 -0.04 1.79 1.64 2j41D1 LYS 24 HG2 -0.13 -0.00 0.01 -0.04 1.46 1.30 2j41D1 LYS 24 HG3 -0.06 -0.06 -0.03 -0.04 1.46 1.26 2j41D1 LYS 24 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.53 2j41D1 LYS 24 HD3 -0.05 0.02 -0.04 -0.04 1.68 1.56 2j41D1 LYS 24 HE2 -0.11 0.03 -0.03 -0.04 2.99 2.83 2j41D1 LYS 24 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 2j41D1 ARG 25 H -0.05 0.45 -0.21 -0.55 8.46 8.09 2j41D1 ARG 25 HA -0.06 0.02 0.44 -0.75 4.34 3.99 2j41D1 ARG 25 HB2 -0.04 -0.01 0.08 -0.04 1.90 1.89 2j41D1 ARG 25 HB3 -0.06 0.10 0.12 -0.04 1.80 1.93 2j41D1 ARG 25 HG2 -0.04 -0.11 -0.14 -0.04 1.67 1.34 2j41D1 ARG 25 HG3 -0.07 0.03 -0.19 -0.04 1.67 1.40 2j41D1 ARG 25 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 2j41D1 ARG 25 HD3 -0.05 0.04 0.03 -0.04 3.22 3.20 2j41D1 ILE 26 H -0.14 0.58 -0.09 -0.55 8.25 8.05 2j41D1 ILE 26 HA -0.25 -0.04 0.42 -0.75 4.18 3.56 2j41D1 ILE 26 HB -0.45 0.14 0.18 -0.04 1.89 1.72 2j41D1 ILE 26 HG12 -0.14 -0.02 0.03 -0.04 1.49 1.32 2j41D1 ILE 26 HG13 -0.13 0.02 0.05 -0.04 1.21 1.12 2j41D1 ILE 26 HG23 -0.96 -0.01 -0.17 -0.04 0.93 -0.25 2j41D1 ILE 26 HD13 -0.06 -0.03 -0.14 -0.04 0.88 0.61 2j41D1 PHE 27 H -0.11 0.48 -0.22 -0.55 8.34 7.94 2j41D1 PHE 27 HA -0.18 0.17 0.56 -0.75 4.62 4.42 2j41D1 PHE 27 HB2 -0.26 0.03 0.05 -0.04 3.15 2.93 2j41D1 PHE 27 HB3 -0.16 -0.01 0.08 -0.04 3.06 2.93 2j41D1 PHE 27 HD2 -0.28 0.16 -0.04 -0.04 7.28 7.08 2j41D1 PHE 27 HE2 -0.39 0.10 -0.32 -0.04 7.38 6.73 2j41D1 PHE 27 HZ 0.19 -0.05 -0.36 -0.04 7.32 7.05 2j41D1 GLU 28 H -0.07 0.30 -0.35 -0.55 8.60 7.93 2j41D1 GLU 28 HA -0.03 0.09 0.70 -0.75 4.29 4.29 2j41D1 GLU 28 HB2 -0.05 0.07 0.14 -0.04 2.09 2.20 2j41D1 GLU 28 HB3 -0.04 -0.10 0.07 -0.04 1.99 1.88 2j41D1 GLU 28 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.24 2j41D1 GLU 28 HG3 -0.03 0.08 -0.03 -0.04 2.34 2.31 2j41D1 ASP 29 H -0.13 0.35 -0.29 -0.55 8.40 7.78 2j41D1 ASP 29 HA -0.08 0.07 0.63 -0.75 4.63 4.50 2j41D1 ASP 29 HB2 -0.12 0.02 0.11 -0.04 2.71 2.68 2j41D1 ASP 29 HB3 -0.19 0.18 0.24 -0.04 2.70 2.89 2j41D1 PRO 30 HA -0.06 0.19 0.34 -0.51 4.44 4.41 2j41D1 PRO 30 HB2 -0.04 0.01 0.03 -0.04 2.28 2.24 2j41D1 PRO 30 HB3 -0.03 0.04 0.10 -0.04 2.02 2.08 2j41D1 PRO 30 HG2 -0.04 -0.02 0.04 -0.04 2.03 1.96 2j41D1 PRO 30 HG3 -0.04 0.02 0.09 -0.04 2.03 2.06 2j41D1 PRO 30 HD2 -0.06 -0.01 0.25 -0.04 3.68 3.82 2j41D1 PRO 30 HD3 -0.05 0.33 0.30 -0.04 3.65 4.19 2j41D1 SER 31 H -0.09 -0.02 -0.45 -0.55 8.46 7.35 2j41D1 SER 31 HA -0.08 0.16 0.60 -0.75 4.49 4.41 2j41D1 SER 31 HB2 -0.09 -0.04 -0.02 -0.04 3.95 3.75 2j41D1 SER 31 HB3 -0.08 -0.01 0.03 -0.04 3.93 3.83 2j41D1 THR 32 H -0.20 0.37 -0.22 -0.55 8.28 7.69 2j41D1 THR 32 HA -0.49 -0.10 0.54 -0.75 4.39 3.57 2j41D1 THR 32 HB -0.34 0.21 0.16 -0.04 4.32 4.31 2j41D1 THR 32 HG23 -1.09 -0.03 -0.17 -0.04 1.22 -0.12 2j41D1 SER 33 H -0.45 0.01 0.21 -0.55 8.46 7.69 2j41D1 SER 33 HA -0.06 0.27 0.83 -0.75 4.49 4.77 2j41D1 SER 33 HB2 0.05 -0.02 0.11 -0.04 3.95 4.05 2j41D1 SER 33 HB3 -0.04 0.06 0.04 -0.04 3.93 3.94 2j41D1 TYR 34 H -0.60 -0.07 -0.06 -0.55 8.29 7.01 2j41D1 TYR 34 HA 0.17 0.09 0.40 -0.75 4.56 4.46 2j41D1 TYR 34 HB2 0.34 -0.01 -0.27 -0.04 3.06 3.07 2j41D1 TYR 34 HB3 0.28 -0.00 -0.16 -0.04 2.98 3.06 2j41D1 TYR 34 HD2 -0.15 0.02 -0.10 -0.04 7.15 6.87 2j41D1 TYR 34 HE2 -0.08 0.01 -0.06 -0.04 6.85 6.68 2j41D1 LYS 35 H 0.34 0.72 0.30 -0.55 8.42 9.23 2j41D1 LYS 35 HA 0.23 0.16 0.83 -0.75 4.32 4.78 2j41D1 LYS 35 HB2 0.15 0.02 0.09 -0.04 1.87 2.09 2j41D1 LYS 35 HB3 0.23 -0.03 -0.03 -0.04 1.79 1.93 2j41D1 LYS 35 HG2 -0.01 0.07 -0.09 -0.04 1.46 1.39 2j41D1 LYS 35 HG3 -0.12 -0.04 -0.04 -0.04 1.46 1.22 2j41D1 LYS 35 HD2 0.03 -0.07 0.01 -0.04 1.69 1.62 2j41D1 LYS 35 HD3 0.01 0.15 -0.10 -0.04 1.68 1.70 2j41D1 LYS 35 HE2 -0.56 0.06 -0.04 -0.04 2.99 2.42 2j41D1 LYS 35 HE3 -0.41 -0.05 -0.02 -0.04 2.99 2.47 2j41D1 TYR 36 H -0.01 0.20 0.09 -0.55 8.29 8.02 2j41D1 TYR 36 HA -0.04 0.10 0.71 -0.75 4.56 4.57 2j41D1 TYR 36 HB2 -2.04 0.02 -0.01 -0.04 3.06 0.98 2j41D1 TYR 36 HB3 -0.60 0.01 0.08 -0.04 2.98 2.43 2j41D1 TYR 36 HD2 -0.17 0.01 -0.09 -0.04 7.15 6.87 2j41D1 TYR 36 HE2 -0.08 -0.07 -0.02 -0.04 6.85 6.64 2j41D1 SER 37 H -0.14 0.56 0.28 -0.55 8.46 8.61 2j41D1 SER 37 HA -0.32 0.05 0.60 -0.75 4.49 4.06 2j41D1 SER 37 HB2 0.06 -0.00 -0.01 -0.04 3.95 3.96 2j41D1 SER 37 HB3 -0.13 0.06 0.17 -0.04 3.93 3.98 2j41D1 ILE 38 H -0.55 0.21 0.14 -0.55 8.25 7.50 2j41D1 ILE 38 HA -0.53 0.09 0.62 -0.75 4.18 3.60 2j41D1 ILE 38 HB -0.30 -0.07 0.07 -0.04 1.89 1.55 2j41D1 ILE 38 HG12 -0.20 0.12 -0.05 -0.04 1.49 1.32 2j41D1 ILE 38 HG13 -0.38 0.06 -0.01 -0.04 1.21 0.85 2j41D1 ILE 38 HG23 -0.62 0.02 -0.42 -0.04 0.93 -0.14 2j41D1 ILE 38 HD13 -0.28 -0.00 -0.03 -0.04 0.88 0.53 2j41D1 SER 39 H -0.21 0.16 0.21 -0.55 8.46 8.09 2j41D1 SER 39 HA 0.13 0.13 0.55 -0.75 4.49 4.55 2j41D1 SER 39 HB2 0.22 -0.03 0.15 -0.04 3.95 4.25 2j41D1 SER 39 HB3 0.35 0.01 0.15 -0.04 3.93 4.40 2j41D1 MET 40 H 0.33 0.55 0.42 -0.55 8.47 9.23 2j41D1 MET 40 HA 0.27 0.27 1.03 -0.75 4.52 5.33 2j41D1 MET 40 HB2 0.44 -0.05 0.10 -0.04 2.15 2.60 2j41D1 MET 40 HB3 0.38 -0.02 0.00 -0.04 2.03 2.35 2j41D1 MET 40 HG2 0.20 0.04 0.06 -0.04 2.63 2.89 2j41D1 MET 40 HG3 0.19 0.03 0.01 -0.04 2.56 2.75 2j41D1 MET 40 HE3 -0.25 0.00 -0.02 -0.04 2.10 1.79 2j41D1 THR 41 H 0.02 0.59 0.30 -0.55 8.28 8.64 2j41D1 THR 41 HA -0.24 0.25 0.61 -0.75 4.39 4.25 2j41D1 THR 41 HB -0.72 0.04 -0.04 -0.04 4.32 3.56 2j41D1 THR 41 HG23 -0.66 0.02 -0.18 -0.04 1.22 0.37 2j41D1 THR 42 H -0.37 0.43 0.27 -0.55 8.28 8.06 2j41D1 THR 42 HA 0.03 0.39 1.03 -0.75 4.39 5.08 2j41D1 THR 42 HB -0.00 -0.03 0.14 -0.04 4.32 4.39 2j41D1 THR 42 HG23 -0.02 0.02 -0.18 -0.04 1.22 1.00 2j41D1 ARG 43 H -0.31 0.03 -0.01 -0.55 8.46 7.62 2j41D1 ARG 43 HA -0.05 0.07 0.49 -0.75 4.34 4.10 2j41D1 ARG 43 HB2 0.01 0.03 0.09 -0.04 1.90 1.98 2j41D1 ARG 43 HB3 -0.13 -0.04 0.07 -0.04 1.80 1.66 2j41D1 ARG 43 HG2 -0.28 -0.06 -0.06 -0.04 1.67 1.22 2j41D1 ARG 43 HG3 0.06 0.05 -0.40 -0.04 1.67 1.34 2j41D1 ARG 43 HD2 0.09 0.15 -0.09 -0.04 3.22 3.33 2j41D1 ARG 43 HD3 0.15 -0.03 -0.04 -0.04 3.22 3.27 2j41D1 GLN 44 H -0.00 0.08 0.13 -0.55 8.47 8.12 2j41D1 GLN 44 HA -0.05 0.05 0.45 -0.75 4.36 4.06 2j41D1 GLN 44 HB2 -0.02 -0.05 0.10 -0.04 2.15 2.15 2j41D1 GLN 44 HB3 -0.06 0.14 -0.01 -0.04 2.02 2.05 2j41D1 GLN 44 HG2 -0.02 -0.02 0.07 -0.04 2.40 2.39 2j41D1 GLN 44 HG3 -0.03 0.01 0.05 -0.04 2.39 2.38 2j41D1 GLN 44 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2j41D1 GLN 44 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 2j41D1 MET 45 H -0.36 0.08 0.12 -0.55 8.47 7.77 2j41D1 MET 45 HA -0.59 0.02 0.44 -0.75 4.52 3.64 2j41D1 MET 45 HB2 -1.44 -0.02 0.06 -0.04 2.15 0.72 2j41D1 MET 45 HB3 -0.43 -0.00 0.05 -0.04 2.03 1.60 2j41D1 MET 45 HG2 -0.24 0.16 -0.19 -0.04 2.63 2.31 2j41D1 MET 45 HG3 -0.48 -0.11 -0.09 -0.04 2.56 1.85 2j41D1 MET 45 HE3 -0.12 0.01 -0.02 -0.04 2.10 1.93 2j41D1 ARG 46 H -0.03 0.07 0.10 -0.55 8.46 8.05 2j41D1 ARG 46 HA -0.03 0.20 0.77 -0.75 4.34 4.52 2j41D1 ARG 46 HB2 0.07 -0.01 0.01 -0.04 1.90 1.93 2j41D1 ARG 46 HB3 0.03 -0.02 0.10 -0.04 1.80 1.87 2j41D1 ARG 46 HG2 0.03 0.00 -0.07 -0.04 1.67 1.59 2j41D1 ARG 46 HG3 0.04 0.14 -0.21 -0.04 1.67 1.60 2j41D1 ARG 46 HD2 0.11 -0.02 -0.03 -0.04 3.22 3.24 2j41D1 ARG 46 HD3 0.07 -0.00 -0.02 -0.04 3.22 3.22 2j41D1 GLU 47 H -0.00 0.12 0.12 -0.55 8.60 8.29 2j41D1 GLU 47 HA -0.01 0.03 0.45 -0.75 4.29 4.00 2j41D1 GLU 47 HB2 -0.00 0.01 0.15 -0.04 2.09 2.21 2j41D1 GLU 47 HB3 0.01 -0.01 0.13 -0.04 1.99 2.09 2j41D1 GLU 47 HG2 0.01 0.03 -0.16 -0.04 2.34 2.18 2j41D1 GLU 47 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.35 2j41D1 GLY 48 H -0.00 0.15 0.21 -0.55 8.43 8.25 2j41D1 GLY 48 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 2j41D1 GLY 48 HA3 0.02 0.09 0.35 -0.51 4.01 3.95 2j41D1 GLU 49 H 0.03 0.43 -0.38 -0.55 8.60 8.13 2j41D1 GLU 49 HA 0.08 0.11 0.70 -0.75 4.29 4.44 2j41D1 GLU 49 HB2 0.06 0.04 0.05 -0.04 2.09 2.19 2j41D1 GLU 49 HB3 0.30 -0.08 0.01 -0.04 1.99 2.17 2j41D1 GLU 49 HG2 0.15 0.04 -0.05 -0.04 2.34 2.44 2j41D1 GLU 49 HG3 0.10 0.13 -0.17 -0.04 2.34 2.35 2j41D1 VAL 50 H 0.13 0.10 0.20 -0.55 8.24 8.12 2j41D1 VAL 50 HA 0.06 0.17 0.89 -0.75 4.13 4.50 2j41D1 VAL 50 HB 0.03 -0.08 0.08 -0.04 2.12 2.10 2j41D1 VAL 50 HG13 0.03 0.06 -0.09 -0.04 0.97 0.93 2j41D1 VAL 50 HG23 0.02 0.04 -0.21 -0.04 0.95 0.77 2j41D1 ASP 51 H 0.12 0.18 0.15 -0.55 8.40 8.31 2j41D1 ASP 51 HA 0.40 0.09 0.65 -0.75 4.63 5.02 2j41D1 ASP 51 HB2 0.18 -0.01 0.19 -0.04 2.71 3.03 2j41D1 ASP 51 HB3 0.14 0.05 0.17 -0.04 2.70 3.02 2j41D1 GLY 52 H -0.16 0.64 0.43 -0.55 8.43 8.80 2j41D1 GLY 52 HA2 -0.70 -0.01 0.27 -0.51 4.01 3.06 2j41D1 GLY 52 HA3 -0.05 0.13 0.62 -0.51 4.01 4.20 2j41D1 VAL 53 H -0.11 0.32 -0.18 -0.55 8.24 7.72 2j41D1 VAL 53 HA -0.15 0.24 0.86 -0.75 4.13 4.32 2j41D1 VAL 53 HB -0.02 -0.12 0.17 -0.04 2.12 2.11 2j41D1 VAL 53 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.80 2j41D1 VAL 53 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 2j41D1 ASP 54 H -0.02 0.24 0.28 -0.55 8.40 8.35 2j41D1 ASP 54 HA -0.15 0.13 0.51 -0.75 4.63 4.37 2j41D1 ASP 54 HB2 0.21 -0.07 0.15 -0.04 2.71 2.96 2j41D1 ASP 54 HB3 0.08 0.01 0.00 -0.04 2.70 2.75 2j41D1 TYR 55 H -0.15 0.19 0.12 -0.55 8.29 7.89 2j41D1 TYR 55 HA -0.31 0.26 0.45 -0.75 4.56 4.21 2j41D1 TYR 55 HB2 -1.61 -0.12 -0.17 -0.04 3.06 1.11 2j41D1 TYR 55 HB3 -0.65 0.05 -0.20 -0.04 2.98 2.14 2j41D1 TYR 55 HD2 -0.07 -0.03 -0.32 -0.04 7.15 6.69 2j41D1 TYR 55 HE2 0.17 -0.04 -0.06 -0.04 6.85 6.87 2j41D1 PHE 56 H -0.03 0.73 0.18 -0.55 8.34 8.67 2j41D1 PHE 56 HA 0.00 -0.00 0.84 -0.75 4.62 4.70 2j41D1 PHE 56 HB2 0.01 -0.01 0.16 -0.04 3.15 3.26 2j41D1 PHE 56 HB3 0.01 0.02 0.01 -0.04 3.06 3.07 2j41D1 PHE 56 HD2 -0.03 0.05 -0.09 -0.04 7.28 7.17 2j41D1 PHE 56 HE2 -0.12 0.05 0.02 -0.04 7.38 7.29 2j41D1 PHE 56 HZ -0.13 0.05 0.01 -0.04 7.32 7.21 2j41D1 PHE 57 H 0.28 0.11 0.03 -0.55 8.34 8.21 2j41D1 PHE 57 HA 0.08 0.25 0.66 -0.75 4.62 4.86 2j41D1 PHE 57 HB2 0.07 -0.05 0.12 -0.04 3.15 3.24 2j41D1 PHE 57 HB3 0.04 0.09 -0.02 -0.04 3.06 3.13 2j41D1 PHE 57 HD2 0.01 0.13 -0.06 -0.04 7.28 7.32 2j41D1 PHE 57 HE2 0.01 0.02 -0.30 -0.04 7.38 7.06 2j41D1 PHE 57 HZ 0.18 -0.02 -0.12 -0.04 7.32 7.32 2j41D1 LYS 58 H 0.19 0.70 0.42 -0.55 8.42 9.17 2j41D1 LYS 58 HA 0.14 0.11 0.84 -0.75 4.32 4.66 2j41D1 LYS 58 HB2 0.29 0.00 -0.08 -0.04 1.87 2.04 2j41D1 LYS 58 HB3 0.19 -0.06 -0.04 -0.04 1.79 1.84 2j41D1 LYS 58 HG2 0.18 0.05 -0.52 -0.04 1.46 1.14 2j41D1 LYS 58 HG3 0.17 -0.02 -0.14 -0.04 1.46 1.43 2j41D1 LYS 58 HD2 0.05 -0.07 -0.12 -0.04 1.69 1.51 2j41D1 LYS 58 HD3 0.09 0.03 -0.03 -0.04 1.68 1.73 2j41D1 LYS 58 HE2 0.02 0.00 -0.13 -0.04 2.99 2.84 2j41D1 LYS 58 HE3 -0.06 0.01 -0.09 -0.04 2.99 2.80 2j41D1 THR 59 H 0.09 0.11 0.16 -0.55 8.28 8.10 2j41D1 THR 59 HA 0.07 0.22 0.71 -0.75 4.39 4.64 2j41D1 THR 59 HB 0.05 -0.02 0.18 -0.04 4.32 4.49 2j41D1 THR 59 HG23 0.05 0.06 0.09 -0.04 1.22 1.37 2j41D1 ARG 60 H 0.06 0.23 0.20 -0.55 8.46 8.40 2j41D1 ARG 60 HA 0.15 0.09 0.47 -0.75 4.34 4.30 2j41D1 ARG 60 HB2 0.08 0.01 0.05 -0.04 1.90 1.99 2j41D1 ARG 60 HB3 0.15 0.04 0.06 -0.04 1.80 2.00 2j41D1 ARG 60 HG2 0.04 0.00 0.18 -0.04 1.67 1.85 2j41D1 ARG 60 HG3 0.03 0.04 0.11 -0.04 1.67 1.81 2j41D1 ARG 60 HD2 -0.03 -0.00 0.08 -0.04 3.22 3.24 2j41D1 ARG 60 HD3 -0.02 0.06 0.06 -0.04 3.22 3.29 2j41D1 ASP 61 H 0.06 0.10 -0.11 -0.55 8.40 7.90 2j41D1 ASP 61 HA 0.05 0.12 0.38 -0.75 4.63 4.43 2j41D1 ASP 61 HB2 0.04 -0.05 0.07 -0.04 2.71 2.72 2j41D1 ASP 61 HB3 0.03 0.08 -0.03 -0.04 2.70 2.74 2j41D1 ALA 62 H 0.07 0.03 -0.29 -0.55 8.40 7.65 2j41D1 ALA 62 HA 0.01 0.11 0.37 -0.75 4.34 4.08 2j41D1 ALA 62 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 2j41D1 PHE 63 H 0.19 0.52 -0.21 -0.55 8.34 8.29 2j41D1 PHE 63 HA 0.07 0.05 0.36 -0.75 4.62 4.34 2j41D1 PHE 63 HB2 -0.00 0.07 -0.05 -0.04 3.15 3.14 2j41D1 PHE 63 HB3 -0.13 0.05 0.06 -0.04 3.06 2.99 2j41D1 PHE 63 HD2 -0.44 0.03 -0.32 -0.04 7.28 6.51 2j41D1 PHE 63 HE2 -0.60 0.05 -0.28 -0.04 7.38 6.51 2j41D1 PHE 63 HZ -0.61 0.06 -0.46 -0.04 7.32 6.27 2j41D1 GLU 64 H 0.08 0.60 -0.18 -0.55 8.60 8.55 2j41D1 GLU 64 HA -0.11 -0.00 0.37 -0.75 4.29 3.80 2j41D1 GLU 64 HB2 0.04 0.07 0.12 -0.04 2.09 2.28 2j41D1 GLU 64 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2j41D1 GLU 64 HG2 -0.11 -0.04 -0.02 -0.04 2.34 2.13 2j41D1 GLU 64 HG3 0.05 0.08 0.05 -0.04 2.34 2.48 2j41D1 ALA 65 H -0.00 0.54 -0.18 -0.55 8.40 8.22 2j41D1 ALA 65 HA -0.02 0.04 0.51 -0.75 4.34 4.11 2j41D1 ALA 65 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 2j41D1 LEU 66 H -0.08 0.42 -0.33 -0.55 8.37 7.84 2j41D1 LEU 66 HA -0.17 0.06 0.43 -0.75 4.35 3.92 2j41D1 LEU 66 HB2 -0.22 0.13 0.12 -0.04 1.64 1.63 2j41D1 LEU 66 HB3 -0.66 -0.08 -0.05 -0.04 1.64 0.81 2j41D1 LEU 66 HG -0.15 0.07 -0.01 -0.04 1.64 1.51 2j41D1 LEU 66 HD13 -0.22 -0.03 -0.11 -0.04 0.93 0.54 2j41D1 LEU 66 HD23 -0.24 -0.00 -0.03 -0.04 0.89 0.57 2j41D1 ILE 67 H -0.06 0.48 -0.09 -0.55 8.25 8.03 2j41D1 ILE 67 HA 0.08 -0.02 0.43 -0.75 4.18 3.92 2j41D1 ILE 67 HB -0.16 0.12 0.14 -0.04 1.89 1.95 2j41D1 ILE 67 HG12 -1.18 -0.03 -0.06 -0.04 1.49 0.18 2j41D1 ILE 67 HG13 -0.39 0.11 -0.04 -0.04 1.21 0.85 2j41D1 ILE 67 HG23 -0.07 0.00 -0.15 -0.04 0.93 0.67 2j41D1 ILE 67 HD13 -0.74 -0.03 -0.12 -0.04 0.88 -0.05 2j41D1 LYS 68 H -0.04 0.50 -0.18 -0.55 8.42 8.15 2j41D1 LYS 68 HA 0.01 0.04 0.46 -0.75 4.32 4.08 2j41D1 LYS 68 HB2 -0.02 0.09 0.17 -0.04 1.87 2.06 2j41D1 LYS 68 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.73 2j41D1 LYS 68 HG2 0.01 -0.03 0.03 -0.04 1.46 1.44 2j41D1 LYS 68 HG3 -0.00 0.07 0.05 -0.04 1.46 1.53 2j41D1 LYS 68 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 2j41D1 LYS 68 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 2j41D1 LYS 68 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2j41D1 LYS 68 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 2j41D1 ASP 69 H -0.05 0.34 -0.31 -0.55 8.40 7.83 2j41D1 ASP 69 HA -0.03 0.11 0.61 -0.75 4.63 4.57 2j41D1 ASP 69 HB2 -0.10 -0.00 0.12 -0.04 2.71 2.69 2j41D1 ASP 69 HB3 -0.07 -0.04 0.12 -0.04 2.70 2.66 2j41D1 ASP 70 H -0.01 0.36 -0.69 -0.55 8.40 7.52 2j41D1 ASP 70 HA 0.05 0.03 0.31 -0.75 4.63 4.27 2j41D1 ASP 70 HB2 0.01 0.03 -0.14 -0.04 2.71 2.58 2j41D1 ASP 70 HB3 -0.01 0.10 0.07 -0.04 2.70 2.82 2j41D1 GLN 71 H -0.14 0.53 -0.08 -0.55 8.47 8.24 2j41D1 GLN 71 HA -0.16 0.21 0.70 -0.75 4.36 4.36 2j41D1 GLN 71 HB2 -0.48 0.01 0.02 -0.04 2.15 1.66 2j41D1 GLN 71 HB3 -0.41 -0.17 0.17 -0.04 2.02 1.57 2j41D1 GLN 71 HG2 -0.15 0.16 -0.29 -0.04 2.40 2.08 2j41D1 GLN 71 HG3 -0.20 -0.07 -0.02 -0.04 2.39 2.06 2j41D1 GLN 71 HE21 -0.07 -0.06 -0.03 -0.04 6.97 6.77 2j41D1 GLN 71 HE22 -0.08 0.36 -0.06 -0.04 7.69 7.87 2j41D1 PHE 72 H 0.07 0.21 -0.33 -0.55 8.34 7.74 2j41D1 PHE 72 HA 0.02 0.25 0.94 -0.75 4.62 5.07 2j41D1 PHE 72 HB2 0.18 0.01 -0.14 -0.04 3.15 3.15 2j41D1 PHE 72 HB3 0.19 0.02 -0.28 -0.04 3.06 2.95 2j41D1 PHE 72 HD2 -0.15 0.01 -0.40 -0.04 7.28 6.70 2j41D1 PHE 72 HE2 -0.57 0.05 -0.19 -0.04 7.38 6.64 2j41D1 PHE 72 HZ -1.42 -0.04 -0.12 -0.04 7.32 5.70 2j41D1 ILE 73 H 0.20 0.51 0.12 -0.55 8.25 8.53 2j41D1 ILE 73 HA 0.19 0.13 0.54 -0.75 4.18 4.30 2j41D1 ILE 73 HB 0.15 -0.02 0.08 -0.04 1.89 2.06 2j41D1 ILE 73 HG12 0.33 0.06 0.01 -0.04 1.49 1.84 2j41D1 ILE 73 HG13 0.15 -0.09 -0.04 -0.04 1.21 1.18 2j41D1 ILE 73 HG23 0.23 -0.00 -0.12 -0.04 0.93 0.99 2j41D1 ILE 73 HD13 0.04 0.01 -0.05 -0.04 0.88 0.85 2j41D1 GLU 74 H 0.30 0.19 -0.12 -0.55 8.60 8.42 2j41D1 GLU 74 HA 0.10 0.15 0.62 -0.75 4.29 4.40 2j41D1 GLU 74 HB2 0.13 0.18 -0.43 -0.04 2.09 1.92 2j41D1 GLU 74 HB3 0.16 -0.08 -0.03 -0.04 1.99 1.99 2j41D1 GLU 74 HG2 0.09 0.09 -0.05 -0.04 2.34 2.43 2j41D1 GLU 74 HG3 0.11 0.02 -0.24 -0.04 2.34 2.19 2j41D1 TYR 75 H -0.14 0.34 0.19 -0.55 8.29 8.12 2j41D1 TYR 75 HA 0.07 0.13 0.42 -0.75 4.56 4.43 2j41D1 TYR 75 HB2 0.04 0.04 0.11 -0.04 3.06 3.21 2j41D1 TYR 75 HB3 -0.46 0.02 0.05 -0.04 2.98 2.56 2j41D1 TYR 75 HD2 0.13 -0.01 -0.29 -0.04 7.15 6.94 2j41D1 TYR 75 HE2 0.14 0.03 -0.09 -0.04 6.85 6.90 2j41D1 ALA 76 H 0.30 0.69 0.41 -0.55 8.40 9.25 2j41D1 ALA 76 HA 0.11 0.18 0.78 -0.75 4.34 4.66 2j41D1 ALA 76 HB3 0.09 -0.00 -0.08 -0.04 1.41 1.38 2j41D1 GLU 77 H 0.11 0.19 0.18 -0.55 8.60 8.53 2j41D1 GLU 77 HA 0.07 0.38 1.02 -0.75 4.29 5.01 2j41D1 GLU 77 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.12 2j41D1 GLU 77 HB3 -0.09 -0.08 -0.12 -0.04 1.99 1.66 2j41D1 GLU 77 HG2 -0.59 0.01 -0.25 -0.04 2.34 1.47 2j41D1 GLU 77 HG3 -0.00 -0.03 -0.21 -0.04 2.34 2.06 2j41D1 TYR 78 H 0.23 0.77 0.22 -0.55 8.29 8.96 2j41D1 TYR 78 HA -0.00 0.09 0.84 -0.75 4.56 4.74 2j41D1 TYR 78 HB2 -0.11 -0.02 -0.17 -0.04 3.06 2.72 2j41D1 TYR 78 HB3 -0.18 0.06 0.03 -0.04 2.98 2.85 2j41D1 TYR 78 HD2 -0.07 0.02 -0.03 -0.04 7.15 7.02 2j41D1 TYR 78 HE2 -0.04 0.00 0.01 -0.04 6.85 6.78 2j41D1 VAL 79 H -0.39 0.18 0.12 -0.55 8.24 7.60 2j41D1 VAL 79 HA -0.19 0.06 0.34 -0.75 4.13 3.58 2j41D1 VAL 79 HB -0.13 0.09 0.15 -0.04 2.12 2.18 2j41D1 VAL 79 HG13 -0.11 0.02 0.08 -0.04 0.97 0.93 2j41D1 VAL 79 HG23 -0.79 -0.01 -0.02 -0.04 0.95 0.09 2j41D1 GLY 80 H -0.08 0.02 -0.32 -0.55 8.43 7.51 2j41D1 GLY 80 HA2 -0.10 0.00 0.22 -0.51 4.01 3.63 2j41D1 GLY 80 HA3 -0.07 0.16 0.33 -0.51 4.01 3.92 2j41D1 ASN 81 H 0.00 0.27 -0.26 -0.55 8.53 8.01 2j41D1 ASN 81 HA -0.21 0.19 0.94 -0.75 4.76 4.92 2j41D1 ASN 81 HB2 0.00 0.10 0.00 -0.04 2.88 2.94 2j41D1 ASN 81 HB3 -0.26 -0.12 0.00 -0.04 2.79 2.37 2j41D1 ASN 81 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 2j41D1 ASN 81 HD22 0.05 0.08 -0.02 -0.04 7.74 7.80 2j41D1 TYR 82 H -0.31 0.10 0.18 -0.55 8.29 7.72 2j41D1 TYR 82 HA -0.21 0.29 0.89 -0.75 4.56 4.77 2j41D1 TYR 82 HB2 -1.18 -0.11 0.09 -0.04 3.06 1.82 2j41D1 TYR 82 HB3 -2.16 0.09 -0.10 -0.04 2.98 0.76 2j41D1 TYR 82 HD2 -0.24 0.01 -0.06 -0.04 7.15 6.82 2j41D1 TYR 82 HE2 0.02 0.02 -0.08 -0.04 6.85 6.77 2j41D1 TYR 83 H 0.19 0.66 0.46 -0.55 8.29 9.04 2j41D1 TYR 83 HA 0.08 0.33 0.93 -0.75 4.56 5.15 2j41D1 TYR 83 HB2 0.08 -0.12 0.06 -0.04 3.06 3.05 2j41D1 TYR 83 HB3 0.12 0.05 0.08 -0.04 2.98 3.19 2j41D1 TYR 83 HD2 0.04 0.05 -0.11 -0.04 7.15 7.08 2j41D1 TYR 83 HE2 -0.06 0.10 -0.03 -0.04 6.85 6.82 2j41D1 GLY 84 H 0.37 0.61 0.38 -0.55 8.43 9.25 2j41D1 GLY 84 HA2 0.24 0.04 0.56 -0.51 4.01 4.33 2j41D1 GLY 84 HA3 0.03 0.05 0.45 -0.51 4.01 4.04 2j41D1 THR 85 H 0.30 0.58 0.29 -0.55 8.28 8.89 2j41D1 THR 85 HA 0.19 0.20 0.79 -0.75 4.39 4.82 2j41D1 THR 85 HB 0.17 -0.10 0.19 -0.04 4.32 4.53 2j41D1 THR 85 HG23 0.07 0.04 -0.13 -0.04 1.22 1.16 2j41D1 PRO 86 HA -0.23 0.31 0.66 -0.51 4.44 4.67 2j41D1 PRO 86 HB2 -0.04 -0.08 0.07 -0.04 2.28 2.20 2j41D1 PRO 86 HB3 -0.20 0.03 0.14 -0.04 2.02 1.95 2j41D1 PRO 86 HG2 0.01 0.15 0.10 -0.04 2.03 2.25 2j41D1 PRO 86 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 2j41D1 PRO 86 HD2 0.09 0.16 0.22 -0.04 3.68 4.11 2j41D1 PRO 86 HD3 0.22 0.22 0.42 -0.04 3.65 4.47 2j41D1 VAL 87 H -0.13 0.48 0.23 -0.55 8.24 8.26 2j41D1 VAL 87 HA 0.06 0.10 0.32 -0.75 4.13 3.86 2j41D1 VAL 87 HB 0.03 -0.03 -0.24 -0.04 2.12 1.84 2j41D1 VAL 87 HG13 -0.06 0.06 0.02 -0.04 0.97 0.95 2j41D1 VAL 87 HG23 0.08 0.02 -0.07 -0.04 0.95 0.94 2j41D1 GLN 88 H -0.05 0.11 -0.01 -0.55 8.47 7.97 2j41D1 GLN 88 HA -0.01 0.11 0.17 -0.75 4.36 3.88 2j41D1 GLN 88 HB2 -0.05 0.04 0.10 -0.04 2.15 2.20 2j41D1 GLN 88 HB3 -0.03 -0.03 0.08 -0.04 2.02 1.99 2j41D1 GLN 88 HG2 -0.01 0.01 -0.16 -0.04 2.40 2.20 2j41D1 GLN 88 HG3 -0.02 0.03 0.02 -0.04 2.39 2.38 2j41D1 GLN 88 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.89 2j41D1 GLN 88 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.63 2j41D1 TYR 89 H 0.10 0.08 -0.19 -0.55 8.29 7.73 2j41D1 TYR 89 HA -0.02 0.07 0.34 -0.75 4.56 4.21 2j41D1 TYR 89 HB2 -0.03 -0.01 0.07 -0.04 3.06 3.04 2j41D1 TYR 89 HB3 -0.03 0.05 0.01 -0.04 2.98 2.97 2j41D1 TYR 89 HD2 -0.02 -0.02 -0.12 -0.04 7.15 6.96 2j41D1 TYR 89 HE2 -0.02 0.01 -0.23 -0.04 6.85 6.57 2j41D1 VAL 90 H 0.09 0.20 -0.37 -0.55 8.24 7.61 2j41D1 VAL 90 HA -0.08 0.05 0.29 -0.75 4.13 3.64 2j41D1 VAL 90 HB 0.02 0.10 0.11 -0.04 2.12 2.31 2j41D1 VAL 90 HG13 -0.14 0.00 -0.15 -0.04 0.97 0.64 2j41D1 VAL 90 HG23 0.07 0.00 -0.05 -0.04 0.95 0.94 2j41D1 LYS 91 H 0.01 0.56 -0.00 -0.55 8.42 8.44 2j41D1 LYS 91 HA 0.03 0.05 0.40 -0.75 4.32 4.05 2j41D1 LYS 91 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2j41D1 LYS 91 HB3 0.02 -0.00 -0.01 -0.04 1.79 1.76 2j41D1 LYS 91 HG2 0.13 0.01 0.02 -0.04 1.46 1.58 2j41D1 LYS 91 HG3 0.10 0.05 0.06 -0.04 1.46 1.63 2j41D1 LYS 91 HD2 0.04 -0.06 -0.08 -0.04 1.69 1.54 2j41D1 LYS 91 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 2j41D1 LYS 91 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 2j41D1 LYS 91 HE3 0.05 0.02 -0.01 -0.04 2.99 3.00 2j41D1 ASP 92 H -0.06 0.70 -0.07 -0.55 8.40 8.43 2j41D1 ASP 92 HA -0.03 0.02 0.35 -0.75 4.63 4.22 2j41D1 ASP 92 HB2 -0.09 0.05 0.11 -0.04 2.71 2.73 2j41D1 ASP 92 HB3 -0.05 -0.02 -0.02 -0.04 2.70 2.56 2j41D1 THR 93 H -0.25 0.57 -0.15 -0.55 8.28 7.91 2j41D1 THR 93 HA -0.07 0.01 0.44 -0.75 4.39 4.01 2j41D1 THR 93 HB -0.35 0.05 0.07 -0.04 4.32 4.06 2j41D1 THR 93 HG23 -0.07 -0.01 -0.11 -0.04 1.22 0.98 2j41D1 MET 94 H -0.07 0.58 -0.06 -0.55 8.47 8.36 2j41D1 MET 94 HA 0.01 0.23 0.56 -0.75 4.52 4.56 2j41D1 MET 94 HB2 -0.00 0.07 0.13 -0.04 2.15 2.30 2j41D1 MET 94 HB3 0.01 0.01 -0.02 -0.04 2.03 1.99 2j41D1 MET 94 HG2 -0.03 0.05 -0.17 -0.04 2.63 2.44 2j41D1 MET 94 HG3 -0.06 0.02 0.03 -0.04 2.56 2.51 2j41D1 MET 94 HE3 -0.00 0.01 -0.12 -0.04 2.10 1.94 2j41D1 ASP 95 H -0.02 0.51 -0.16 -0.55 8.40 8.19 2j41D1 ASP 95 HA -0.00 0.05 0.48 -0.75 4.63 4.41 2j41D1 ASP 95 HB2 -0.01 0.09 0.17 -0.04 2.71 2.91 2j41D1 ASP 95 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 2j41D1 GLU 96 H -0.01 0.33 -0.33 -0.55 8.60 8.04 2j41D1 GLU 96 HA -0.03 0.05 0.62 -0.75 4.29 4.19 2j41D1 GLU 96 HB2 0.09 0.12 0.17 -0.04 2.09 2.43 2j41D1 GLU 96 HB3 0.05 -0.07 0.12 -0.04 1.99 2.05 2j41D1 GLU 96 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 2j41D1 GLU 96 HG3 0.00 0.11 0.04 -0.04 2.34 2.45 2j41D1 GLY 97 H -0.03 0.36 -0.52 -0.55 8.43 7.70 2j41D1 GLY 97 HA2 -0.04 0.06 0.19 -0.51 4.01 3.70 2j41D1 GLY 97 HA3 -0.13 0.09 0.55 -0.51 4.01 4.01 2j41D1 HIS 98 H 0.02 0.40 0.01 -0.55 8.41 8.30 2j41D1 HIS 98 HA 0.06 0.11 0.66 -0.75 4.63 4.71 2j41D1 HIS 98 HB2 0.00 0.03 0.00 -0.04 3.26 3.26 2j41D1 HIS 98 HB3 0.07 0.05 -0.01 -0.04 3.20 3.27 2j41D1 HIS 98 HD2 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2j41D1 HIS 98 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 2j41D1 ASP 99 H 0.24 0.14 0.17 -0.55 8.40 8.40 2j41D1 ASP 99 HA 0.09 0.18 0.65 -0.75 4.63 4.80 2j41D1 ASP 99 HB2 0.32 -0.09 0.08 -0.04 2.71 2.98 2j41D1 ASP 99 HB3 0.08 0.03 0.00 -0.04 2.70 2.78 2j41D1 VAL 100 H 0.03 0.69 0.36 -0.55 8.24 8.77 2j41D1 VAL 100 HA 0.20 0.28 1.03 -0.75 4.13 4.88 2j41D1 VAL 100 HB -0.04 -0.04 0.12 -0.04 2.12 2.13 2j41D1 VAL 100 HG13 0.10 -0.03 -0.20 -0.04 0.97 0.80 2j41D1 VAL 100 HG23 -0.03 0.06 -0.15 -0.04 0.95 0.79 2j41D1 PHE 101 H 0.39 0.68 0.31 -0.55 8.34 9.17 2j41D1 PHE 101 HA 0.04 0.22 0.87 -0.75 4.62 5.00 2j41D1 PHE 101 HB2 0.47 -0.01 -0.14 -0.04 3.15 3.43 2j41D1 PHE 101 HB3 0.59 -0.06 0.01 -0.04 3.06 3.56 2j41D1 PHE 101 HD2 0.13 -0.04 -0.30 -0.04 7.28 7.03 2j41D1 PHE 101 HE2 0.06 -0.05 -0.14 -0.04 7.38 7.21 2j41D1 PHE 101 HZ 0.05 -0.05 -0.11 -0.04 7.32 7.17 2j41D1 LEU 102 H -0.31 0.86 0.44 -0.55 8.37 8.81 2j41D1 LEU 102 HA 0.08 0.17 0.97 -0.75 4.35 4.81 2j41D1 LEU 102 HB2 -0.12 -0.06 0.07 -0.04 1.64 1.49 2j41D1 LEU 102 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.50 2j41D1 LEU 102 HG -0.15 0.11 -0.11 -0.04 1.64 1.44 2j41D1 LEU 102 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.67 2j41D1 LEU 102 HD23 -0.03 0.01 -0.22 -0.04 0.89 0.61 2j41D1 GLU 103 H 0.22 0.28 0.10 -0.55 8.60 8.66 2j41D1 GLU 103 HA 0.09 0.35 0.92 -0.75 4.29 4.90 2j41D1 GLU 103 HB2 0.43 0.04 -0.02 -0.04 2.09 2.50 2j41D1 GLU 103 HB3 0.35 0.02 0.12 -0.04 1.99 2.44 2j41D1 GLU 103 HG2 0.08 0.04 -0.20 -0.04 2.34 2.22 2j41D1 GLU 103 HG3 0.14 0.04 -0.27 -0.04 2.34 2.20 2j41D1 ILE 104 H 0.04 0.70 0.25 -0.55 8.25 8.69 2j41D1 ILE 104 HA 0.03 0.11 0.80 -0.75 4.18 4.37 2j41D1 ILE 104 HB 0.07 -0.12 -0.02 -0.04 1.89 1.77 2j41D1 ILE 104 HG12 0.05 0.07 -0.21 -0.04 1.49 1.36 2j41D1 ILE 104 HG13 0.08 0.07 -0.35 -0.04 1.21 0.98 2j41D1 ILE 104 HG23 0.08 -0.01 -0.33 -0.04 0.93 0.63 2j41D1 ILE 104 HD13 0.08 -0.02 -0.33 -0.04 0.88 0.57 2j41D1 GLU 105 H -0.04 0.08 0.10 -0.55 8.60 8.19 2j41D1 GLU 105 HA -0.04 0.26 0.73 -0.75 4.29 4.49 2j41D1 GLU 105 HB2 -0.04 -0.07 0.20 -0.04 2.09 2.13 2j41D1 GLU 105 HB3 -0.23 0.06 0.09 -0.04 1.99 1.86 2j41D1 GLU 105 HG2 -0.12 0.08 -0.00 -0.04 2.34 2.26 2j41D1 GLU 105 HG3 -0.11 0.03 0.06 -0.04 2.34 2.27 2j41D1 VAL 106 H 0.05 0.17 0.17 -0.55 8.24 8.08 2j41D1 VAL 106 HA 0.18 0.14 0.16 -0.75 4.13 3.85 2j41D1 VAL 106 HB 0.18 0.13 0.03 -0.04 2.12 2.41 2j41D1 VAL 106 HG13 0.15 0.06 -0.04 -0.04 0.97 1.10 2j41D1 VAL 106 HG23 0.09 -0.00 0.03 -0.04 0.95 1.02 2j41D1 GLU 107 H 0.07 0.02 -0.13 -0.55 8.60 8.02 2j41D1 GLU 107 HA 0.05 0.18 0.50 -0.75 4.29 4.26 2j41D1 GLU 107 HB2 0.05 -0.06 0.05 -0.04 2.09 2.08 2j41D1 GLU 107 HB3 0.02 0.10 0.05 -0.04 1.99 2.12 2j41D1 GLU 107 HG2 0.06 -0.11 0.07 -0.04 2.34 2.32 2j41D1 GLU 107 HG3 0.04 0.05 0.06 -0.04 2.34 2.45 2j41D1 GLY 108 H 0.06 0.01 -0.24 -0.55 8.43 7.71 2j41D1 GLY 108 HA2 0.03 0.10 0.35 -0.51 4.01 3.99 2j41D1 GLY 108 HA3 0.07 0.01 0.14 -0.51 4.01 3.71 2j41D1 ALA 109 H 0.11 0.38 -0.32 -0.55 8.40 8.02 2j41D1 ALA 109 HA 0.18 0.02 0.27 -0.75 4.34 4.06 2j41D1 ALA 109 HB3 0.21 0.05 -0.08 -0.04 1.41 1.56 2j41D1 LYS 110 H 0.05 0.31 -0.36 -0.55 8.42 7.86 2j41D1 LYS 110 HA -0.09 0.07 0.39 -0.75 4.32 3.92 2j41D1 LYS 110 HB2 0.00 0.17 0.15 -0.04 1.87 2.15 2j41D1 LYS 110 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 2j41D1 LYS 110 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 2j41D1 LYS 110 HG3 0.04 0.21 0.12 -0.04 1.46 1.79 2j41D1 LYS 110 HD2 0.02 -0.06 0.04 -0.04 1.69 1.65 2j41D1 LYS 110 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 2j41D1 LYS 110 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 2j41D1 LYS 110 HE3 0.07 -0.00 -0.07 -0.04 2.99 2.95 2j41D1 GLN 111 H 0.03 0.29 -0.18 -0.55 8.47 8.07 2j41D1 GLN 111 HA 0.02 0.05 0.54 -0.75 4.36 4.21 2j41D1 GLN 111 HB2 0.04 0.08 0.19 -0.04 2.15 2.42 2j41D1 GLN 111 HB3 0.04 0.13 0.11 -0.04 2.02 2.26 2j41D1 GLN 111 HG2 -0.04 0.01 0.08 -0.04 2.40 2.41 2j41D1 GLN 111 HG3 -0.02 0.01 0.09 -0.04 2.39 2.43 2j41D1 GLN 111 HE21 -0.21 0.39 0.12 -0.04 6.97 7.23 2j41D1 GLN 111 HE22 -0.07 0.01 -0.07 -0.04 7.69 7.52 2j41D1 VAL 112 H 0.13 0.32 -0.26 -0.55 8.24 7.88 2j41D1 VAL 112 HA 0.27 0.06 0.37 -0.75 4.13 4.08 2j41D1 VAL 112 HB 0.35 0.12 0.06 -0.04 2.12 2.60 2j41D1 VAL 112 HG13 0.09 0.00 -0.14 -0.04 0.97 0.89 2j41D1 VAL 112 HG23 0.11 0.02 -0.14 -0.04 0.95 0.91 2j41D1 ARG 113 H 0.05 0.48 -0.17 -0.55 8.46 8.27 2j41D1 ARG 113 HA 0.03 0.14 0.20 -0.75 4.34 3.95 2j41D1 ARG 113 HB2 -0.82 -0.03 0.03 -0.04 1.90 1.05 2j41D1 ARG 113 HB3 -0.23 0.09 0.10 -0.04 1.80 1.72 2j41D1 ARG 113 HG2 -0.26 -0.06 -0.07 -0.04 1.67 1.24 2j41D1 ARG 113 HG3 -0.22 0.00 -0.10 -0.04 1.67 1.31 2j41D1 ARG 113 HD2 -1.09 -0.07 -0.03 -0.04 3.22 1.99 2j41D1 ARG 113 HD3 -0.42 0.02 0.02 -0.04 3.22 2.79 2j41D1 LYS 114 H 0.01 0.31 -0.34 -0.55 8.42 7.84 2j41D1 LYS 114 HA -0.02 0.01 0.35 -0.75 4.32 3.91 2j41D1 LYS 114 HB2 0.01 0.15 0.14 -0.04 1.87 2.13 2j41D1 LYS 114 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.69 2j41D1 LYS 114 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 2j41D1 LYS 114 HG3 -0.03 0.17 0.08 -0.04 1.46 1.64 2j41D1 LYS 114 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2j41D1 LYS 114 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2j41D1 LYS 114 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 2j41D1 LYS 114 HE3 -0.02 -0.07 -0.03 -0.04 2.99 2.84 2j41D1 LYS 115 H 0.10 0.32 -0.26 -0.55 8.42 8.02 2j41D1 LYS 115 HA -0.11 0.05 0.57 -0.75 4.32 4.07 2j41D1 LYS 115 HB2 0.20 0.06 0.16 -0.04 1.87 2.25 2j41D1 LYS 115 HB3 -0.26 -0.08 0.04 -0.04 1.79 1.45 2j41D1 LYS 115 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.37 2j41D1 LYS 115 HG3 0.03 0.01 0.03 -0.04 1.46 1.49 2j41D1 LYS 115 HD2 0.15 0.17 0.09 -0.04 1.69 2.06 2j41D1 LYS 115 HD3 0.10 -0.10 0.06 -0.04 1.68 1.70 2j41D1 LYS 115 HE2 0.04 -0.07 0.03 -0.04 2.99 2.95 2j41D1 LYS 115 HE3 0.06 -0.06 0.04 -0.04 2.99 2.99 2j41D1 PHE 116 H 0.27 0.69 -0.10 -0.55 8.34 8.65 2j41D1 PHE 116 HA 0.04 0.14 0.82 -0.75 4.62 4.87 2j41D1 PHE 116 HB2 0.12 0.05 0.12 -0.04 3.15 3.39 2j41D1 PHE 116 HB3 0.05 -0.13 0.11 -0.04 3.06 3.05 2j41D1 PHE 116 HD2 0.04 0.04 -0.02 -0.04 7.28 7.29 2j41D1 PHE 116 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 2j41D1 PHE 116 HZ 0.01 -0.04 -0.05 -0.04 7.32 7.20 2j41D1 PRO 117 HA 0.05 0.16 0.46 -0.51 4.44 4.61 2j41D1 PRO 117 HB2 0.01 -0.04 0.02 -0.04 2.28 2.23 2j41D1 PRO 117 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 2j41D1 PRO 117 HG2 0.02 -0.05 0.02 -0.04 2.03 1.98 2j41D1 PRO 117 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 2j41D1 PRO 117 HD2 -0.02 0.09 0.06 -0.04 3.68 3.77 2j41D1 PRO 117 HD3 -0.02 0.29 -0.28 -0.04 3.65 3.60 2j41D1 ASP 118 H 0.14 0.02 -0.44 -0.55 8.40 7.57 2j41D1 ASP 118 HA 0.09 0.24 0.89 -0.75 4.63 5.10 2j41D1 ASP 118 HB2 0.07 -0.01 0.01 -0.04 2.71 2.73 2j41D1 ASP 118 HB3 0.05 -0.02 0.13 -0.04 2.70 2.83 2j41D1 ALA 119 H 0.25 0.31 -0.19 -0.55 8.40 8.23 2j41D1 ALA 119 HA -0.02 0.02 0.58 -0.75 4.34 4.16 2j41D1 ALA 119 HB3 -0.15 0.02 0.06 -0.04 1.41 1.31 2j41D1 LEU 120 H -0.25 0.67 0.33 -0.55 8.37 8.57 2j41D1 LEU 120 HA 0.06 0.14 0.72 -0.75 4.35 4.52 2j41D1 LEU 120 HB2 -0.06 0.06 0.06 -0.04 1.64 1.66 2j41D1 LEU 120 HB3 -0.17 0.02 0.25 -0.04 1.64 1.70 2j41D1 LEU 120 HG -0.06 -0.11 -0.23 -0.04 1.64 1.20 2j41D1 LEU 120 HD13 0.19 0.00 -0.10 -0.04 0.93 0.98 2j41D1 LEU 120 HD23 -0.12 -0.01 -0.12 -0.04 0.89 0.60 2j41D1 PHE 121 H 0.29 0.25 0.20 -0.55 8.34 8.53 2j41D1 PHE 121 HA 0.05 0.23 1.02 -0.75 4.62 5.17 2j41D1 PHE 121 HB2 -0.06 0.01 0.22 -0.04 3.15 3.28 2j41D1 PHE 121 HB3 -0.18 -0.03 -0.01 -0.04 3.06 2.80 2j41D1 PHE 121 HD2 -0.10 0.05 -0.15 -0.04 7.28 7.05 2j41D1 PHE 121 HE2 -0.03 0.08 -0.12 -0.04 7.38 7.27 2j41D1 PHE 121 HZ 0.02 0.03 -0.49 -0.04 7.32 6.84 2j41D1 ILE 122 H 0.19 0.86 0.40 -0.55 8.25 9.15 2j41D1 ILE 122 HA 0.32 0.16 0.94 -0.75 4.18 4.85 2j41D1 ILE 122 HB 0.05 -0.01 0.11 -0.04 1.89 2.00 2j41D1 ILE 122 HG12 0.13 0.02 -0.20 -0.04 1.49 1.40 2j41D1 ILE 122 HG13 0.06 -0.02 -0.36 -0.04 1.21 0.85 2j41D1 ILE 122 HG23 0.10 -0.02 -0.25 -0.04 0.93 0.72 2j41D1 ILE 122 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 2j41D1 PHE 123 H 0.28 0.81 0.35 -0.55 8.34 9.23 2j41D1 PHE 123 HA -0.31 0.11 0.79 -0.75 4.62 4.46 2j41D1 PHE 123 HB2 -0.83 0.02 0.04 -0.04 3.15 2.34 2j41D1 PHE 123 HB3 -0.17 0.00 0.21 -0.04 3.06 3.07 2j41D1 PHE 123 HD2 -0.77 -0.03 -0.23 -0.04 7.28 6.20 2j41D1 PHE 123 HE2 -0.12 -0.07 -0.11 -0.04 7.38 7.03 2j41D1 PHE 123 HZ -0.08 -0.09 0.03 -0.04 7.32 7.14 2j41D1 LEU 124 H -0.42 0.76 0.36 -0.55 8.37 8.53 2j41D1 LEU 124 HA -0.07 0.29 0.88 -0.75 4.35 4.69 2j41D1 LEU 124 HB2 -0.09 -0.01 0.02 -0.04 1.64 1.53 2j41D1 LEU 124 HB3 -0.21 -0.08 0.07 -0.04 1.64 1.38 2j41D1 LEU 124 HG -0.08 0.05 -0.26 -0.04 1.64 1.32 2j41D1 LEU 124 HD13 -0.01 0.04 -0.17 -0.04 0.93 0.75 2j41D1 LEU 124 HD23 -0.04 -0.05 -0.36 -0.04 0.89 0.40 2j41D1 ALA 125 H -0.01 0.72 0.34 -0.55 8.40 8.91 2j41D1 ALA 125 HA -0.04 0.14 0.85 -0.75 4.34 4.54 2j41D1 ALA 125 HB3 0.20 0.00 -0.07 -0.04 1.41 1.50 2j41D1 PRO 126 HA -0.00 0.22 0.58 -0.51 4.44 4.73 2j41D1 PRO 126 HB2 0.01 -0.11 0.04 -0.04 2.28 2.19 2j41D1 PRO 126 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 2j41D1 PRO 126 HG2 0.04 -0.01 0.07 -0.04 2.03 2.09 2j41D1 PRO 126 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 2j41D1 PRO 126 HD2 0.11 0.10 0.22 -0.04 3.68 4.07 2j41D1 PRO 126 HD3 0.01 0.15 0.22 -0.04 3.65 3.99 2j41D1 PRO 127 HA 0.02 0.09 0.41 -0.51 4.44 4.45 2j41D1 PRO 127 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 2j41D1 PRO 127 HB3 0.01 -0.04 0.03 -0.04 2.02 1.97 2j41D1 PRO 127 HG2 0.01 -0.00 0.02 -0.04 2.03 2.02 2j41D1 PRO 127 HG3 0.00 0.16 0.12 -0.04 2.03 2.27 2j41D1 PRO 127 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2j41D1 PRO 127 HD3 0.00 0.32 0.14 -0.04 3.65 4.08 2j41D1 SER 128 H 0.02 -0.01 -0.54 -0.55 8.46 7.38 2j41D1 SER 128 HA 0.01 0.12 0.25 -0.75 4.49 4.12 2j41D1 SER 128 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 2j41D1 SER 128 HB3 0.01 -0.00 0.01 -0.04 3.93 3.91 2j41D1 GLU 153 HA 0.00 -0.01 0.15 -0.75 4.29 3.67 2j41D1 GLU 153 HB2 0.00 0.06 0.10 -0.04 2.09 2.21 2j41D1 GLU 153 HB3 0.00 -0.37 0.23 -0.04 1.99 1.82 2j41D1 GLU 153 HG2 0.00 0.01 0.06 -0.04 2.34 2.37 2j41D1 GLU 153 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 2j41D1 ALA 154 H 0.01 0.10 0.12 -0.55 8.40 8.09 2j41D1 ALA 154 HA 0.01 -0.07 0.40 -0.75 4.34 3.93 2j41D1 ALA 154 HB3 0.01 0.06 0.14 -0.04 1.41 1.58 2j41D1 ARG 155 H 0.00 0.13 -0.10 -0.55 8.46 7.94 2j41D1 ARG 155 HA -0.01 0.23 0.57 -0.75 4.34 4.38 2j41D1 ARG 155 HB2 -0.01 0.00 -0.04 -0.04 1.90 1.82 2j41D1 ARG 155 HB3 -0.01 0.05 0.09 -0.04 1.80 1.90 2j41D1 ARG 155 HG2 -0.00 0.08 -0.03 -0.04 1.67 1.67 2j41D1 ARG 155 HG3 -0.00 0.07 -0.22 -0.04 1.67 1.47 2j41D1 ARG 155 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2j41D1 ARG 155 HD3 -0.00 0.08 -0.02 -0.04 3.22 3.24 2j41D1 LYS 156 H 0.01 0.06 -0.30 -0.55 8.42 7.63 2j41D1 LYS 156 HA -0.00 0.12 0.44 -0.75 4.32 4.13 2j41D1 LYS 156 HB2 0.02 0.00 0.03 -0.04 1.87 1.88 2j41D1 LYS 156 HB3 0.02 0.05 0.01 -0.04 1.79 1.82 2j41D1 LYS 156 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 2j41D1 LYS 156 HG3 0.01 0.04 0.03 -0.04 1.46 1.51 2j41D1 LYS 156 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2j41D1 LYS 156 HD3 0.01 0.00 0.03 -0.04 1.68 1.69 2j41D1 LYS 156 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 2j41D1 LYS 156 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.83 2j41D1 GLU 157 H 0.01 0.28 -0.32 -0.55 8.60 8.03 2j41D1 GLU 157 HA 0.07 0.05 0.50 -0.75 4.29 4.15 2j41D1 GLU 157 HB2 0.03 0.16 0.07 -0.04 2.09 2.31 2j41D1 GLU 157 HB3 0.10 0.04 0.05 -0.04 1.99 2.14 2j41D1 GLU 157 HG2 0.09 -0.04 0.05 -0.04 2.34 2.39 2j41D1 GLU 157 HG3 0.04 -0.07 0.05 -0.04 2.34 2.33 2j41D1 VAL 158 H -0.03 0.18 -0.35 -0.55 8.24 7.48 2j41D1 VAL 158 HA -0.14 0.13 0.59 -0.75 4.13 3.95 2j41D1 VAL 158 HB -0.04 0.12 0.13 -0.04 2.12 2.29 2j41D1 VAL 158 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.81 2j41D1 VAL 158 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.86 2j41D1 GLU 159 H -0.04 0.30 -0.08 -0.55 8.60 8.23 2j41D1 GLU 159 HA -0.05 0.12 0.59 -0.75 4.29 4.21 2j41D1 GLU 159 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 2j41D1 GLU 159 HB3 -0.01 0.03 0.10 -0.04 1.99 2.06 2j41D1 GLU 159 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.26 2j41D1 GLU 159 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 2j41D1 MET 160 H -0.06 0.41 -0.26 -0.55 8.47 8.01 2j41D1 MET 160 HA 0.04 0.02 0.38 -0.75 4.52 4.21 2j41D1 MET 160 HB2 0.03 0.14 0.23 -0.04 2.15 2.51 2j41D1 MET 160 HB3 -0.03 0.08 -0.03 -0.04 2.03 2.00 2j41D1 MET 160 HG2 0.25 -0.04 0.01 -0.04 2.63 2.80 2j41D1 MET 160 HG3 0.11 -0.01 0.03 -0.04 2.56 2.65 2j41D1 MET 160 HE3 0.09 0.04 -0.10 -0.04 2.10 2.08 2j41D1 MET 161 H -0.37 0.21 -0.52 -0.55 8.47 7.24 2j41D1 MET 161 HA -0.90 -0.01 0.32 -0.75 4.52 3.17 2j41D1 MET 161 HB2 -0.33 0.18 0.10 -0.04 2.15 2.06 2j41D1 MET 161 HB3 -0.28 0.01 -0.12 -0.04 2.03 1.61 2j41D1 MET 161 HG2 -0.79 -0.06 -0.03 -0.04 2.63 1.71 2j41D1 MET 161 HG3 -1.35 0.06 0.03 -0.04 2.56 1.26 2j41D1 MET 161 HE3 -0.10 0.02 -0.06 -0.04 2.10 1.92 2j41D1 ASN 162 H -0.08 0.29 -0.59 -0.55 8.53 7.61 2j41D1 ASN 162 HA -0.05 0.03 0.06 -0.75 4.76 4.04 2j41D1 ASN 162 HB2 -0.05 -0.01 0.15 -0.04 2.88 2.94 2j41D1 ASN 162 HB3 -0.03 0.03 0.08 -0.04 2.79 2.83 2j41D1 ASN 162 HD21 -0.04 -0.03 0.02 -0.04 7.03 6.94 2j41D1 ASN 162 HD22 -0.04 0.01 0.07 -0.04 7.74 7.73 2j41D1 LEU 163 H 0.03 0.08 -0.28 -0.55 8.37 7.66 2j41D1 LEU 163 HA -0.08 0.26 0.92 -0.75 4.35 4.70 2j41D1 LEU 163 HB2 -0.17 -0.05 0.01 -0.04 1.64 1.40 2j41D1 LEU 163 HB3 -0.21 0.03 0.15 -0.04 1.64 1.57 2j41D1 LEU 163 HG -0.11 -0.02 -0.02 -0.04 1.64 1.46 2j41D1 LEU 163 HD13 -0.07 0.04 -0.09 -0.04 0.93 0.77 2j41D1 LEU 163 HD23 -0.05 -0.05 -0.10 -0.04 0.89 0.65 2j41D1 TYR 164 H 0.20 0.54 -0.11 -0.55 8.29 8.38 2j41D1 TYR 164 HA 0.04 0.05 0.66 -0.75 4.56 4.55 2j41D1 TYR 164 HB2 -0.00 0.17 0.07 -0.04 3.06 3.26 2j41D1 TYR 164 HB3 0.15 -0.02 0.04 -0.04 2.98 3.11 2j41D1 TYR 164 HD2 0.12 -0.02 -0.36 -0.04 7.15 6.85 2j41D1 TYR 164 HE2 0.19 0.04 -0.13 -0.04 6.85 6.91 2j41D1 ASP 165 H 0.26 0.43 0.35 -0.55 8.40 8.89 2j41D1 ASP 165 HA -0.10 0.16 0.68 -0.75 4.63 4.62 2j41D1 ASP 165 HB2 0.21 0.01 0.20 -0.04 2.71 3.09 2j41D1 ASP 165 HB3 -0.21 -0.03 0.10 -0.04 2.70 2.52 2j41D1 TYR 166 H 0.27 0.34 0.33 -0.55 8.29 8.68 2j41D1 TYR 166 HA 0.08 0.20 0.84 -0.75 4.56 4.92 2j41D1 TYR 166 HB2 0.09 -0.07 -0.02 -0.04 3.06 3.03 2j41D1 TYR 166 HB3 0.07 -0.01 -0.04 -0.04 2.98 2.97 2j41D1 TYR 166 HD2 0.06 -0.03 -0.07 -0.04 7.15 7.06 2j41D1 TYR 166 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.80 2j41D1 VAL 167 H 0.20 0.25 0.15 -0.55 8.24 8.29 2j41D1 VAL 167 HA 0.20 0.25 1.06 -0.75 4.13 4.89 2j41D1 VAL 167 HB 0.08 -0.01 0.06 -0.04 2.12 2.21 2j41D1 VAL 167 HG13 0.17 -0.01 -0.16 -0.04 0.97 0.93 2j41D1 VAL 167 HG23 0.03 0.01 -0.21 -0.04 0.95 0.73 2j41D1 VAL 168 H 0.12 0.81 0.28 -0.55 8.24 8.90 2j41D1 VAL 168 HA 0.07 0.13 0.88 -0.75 4.13 4.45 2j41D1 VAL 168 HB 0.05 -0.01 -0.01 -0.04 2.12 2.10 2j41D1 VAL 168 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 2j41D1 VAL 168 HG23 0.06 -0.00 -0.26 -0.04 0.95 0.71 2j41D1 VAL 169 H 0.04 0.17 0.11 -0.55 8.24 8.01 2j41D1 VAL 169 HA 0.03 0.20 0.73 -0.75 4.13 4.34 2j41D1 VAL 169 HB 0.03 -0.06 0.10 -0.04 2.12 2.15 2j41D1 VAL 169 HG13 0.02 -0.00 -0.33 -0.04 0.97 0.62 2j41D1 VAL 169 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 2j41D1 ASN 170 H -0.00 0.80 0.17 -0.55 8.53 8.96 2j41D1 ASN 170 HA -0.00 0.04 0.70 -0.75 4.76 4.75 2j41D1 ASN 170 HB2 -0.02 -0.04 -0.04 -0.04 2.88 2.74 2j41D1 ASN 170 HB3 -0.02 0.10 0.16 -0.04 2.79 3.00 2j41D1 ASN 170 HD21 -0.01 -0.15 0.03 -0.04 7.03 6.85 2j41D1 ASN 170 HD22 -0.02 0.60 0.23 -0.04 7.74 8.51 2j41D1 ASP 171 H 0.01 0.33 -0.42 -0.55 8.40 7.77 2j41D1 ASP 171 HA 0.00 0.13 0.64 -0.75 4.63 4.65 2j41D1 ASP 171 HB2 0.01 0.02 0.01 -0.04 2.71 2.70 2j41D1 ASP 171 HB3 0.01 0.04 0.04 -0.04 2.70 2.76 2j41D1 GLU 172 H 0.00 0.17 0.08 -0.55 8.60 8.31 2j41D1 GLU 172 HA -0.00 0.23 0.65 -0.75 4.29 4.42 2j41D1 GLU 172 HB2 -0.00 -0.06 0.06 -0.04 2.09 2.05 2j41D1 GLU 172 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 2j41D1 GLU 172 HG2 -0.00 0.07 0.05 -0.04 2.34 2.41 2j41D1 GLU 172 HG3 0.00 0.07 -0.44 -0.04 2.34 1.92 2j41D1 VAL 173 H -0.01 0.24 0.09 -0.55 8.24 8.02 2j41D1 VAL 173 HA -0.01 0.09 0.20 -0.75 4.13 3.65 2j41D1 VAL 173 HB -0.01 -0.00 0.08 -0.04 2.12 2.15 2j41D1 VAL 173 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.77 2j41D1 VAL 173 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.92 2j41D1 GLU 174 H -0.01 0.10 -0.11 -0.55 8.60 8.03 2j41D1 GLU 174 HA -0.02 0.13 0.46 -0.75 4.29 4.11 2j41D1 GLU 174 HB2 -0.02 0.02 0.09 -0.04 2.09 2.13 2j41D1 GLU 174 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 2j41D1 GLU 174 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.30 2j41D1 GLU 174 HG3 -0.02 0.00 -0.07 -0.04 2.34 2.21 2j41D1 LEU 175 H -0.01 0.07 -0.28 -0.55 8.37 7.60 2j41D1 LEU 175 HA -0.00 0.09 0.45 -0.75 4.35 4.14 2j41D1 LEU 175 HB2 0.00 0.00 0.15 -0.04 1.64 1.76 2j41D1 LEU 175 HB3 0.00 0.05 0.03 -0.04 1.64 1.69 2j41D1 LEU 175 HG -0.00 -0.09 0.01 -0.04 1.64 1.52 2j41D1 LEU 175 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2j41D1 LEU 175 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2j41D1 ALA 176 H -0.00 0.49 -0.02 -0.55 8.40 8.33 2j41D1 ALA 176 HA 0.01 0.06 0.49 -0.75 4.34 4.15 2j41D1 ALA 176 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 2j41D1 LYS 177 H -0.01 0.50 -0.16 -0.55 8.42 8.20 2j41D1 LYS 177 HA -0.01 0.02 0.39 -0.75 4.32 3.97 2j41D1 LYS 177 HB2 -0.04 0.01 0.07 -0.04 1.87 1.87 2j41D1 LYS 177 HB3 -0.03 0.11 0.16 -0.04 1.79 1.98 2j41D1 LYS 177 HG2 -0.05 -0.02 -0.39 -0.04 1.46 0.96 2j41D1 LYS 177 HG3 -0.09 -0.03 -0.03 -0.04 1.46 1.27 2j41D1 LYS 177 HD2 -0.10 0.03 -0.07 -0.04 1.69 1.50 2j41D1 LYS 177 HD3 -0.09 0.03 -0.27 -0.04 1.68 1.31 2j41D1 LYS 177 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 2j41D1 LYS 177 HE3 -0.04 0.06 0.04 -0.04 2.99 3.01 2j41D1 ASN 178 H -0.01 0.45 -0.18 -0.55 8.53 8.25 2j41D1 ASN 178 HA -0.01 0.03 0.38 -0.75 4.76 4.40 2j41D1 ASN 178 HB2 -0.01 0.07 0.17 -0.04 2.88 3.08 2j41D1 ASN 178 HB3 -0.01 -0.02 0.00 -0.04 2.79 2.72 2j41D1 ASN 178 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 2j41D1 ASN 178 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.61 2j41D1 ARG 179 H 0.00 0.49 -0.17 -0.55 8.46 8.23 2j41D1 ARG 179 HA -0.00 0.02 0.52 -0.75 4.34 4.13 2j41D1 ARG 179 HB2 0.02 0.10 0.16 -0.04 1.90 2.13 2j41D1 ARG 179 HB3 0.01 -0.03 0.00 -0.04 1.80 1.74 2j41D1 ARG 179 HG2 0.01 -0.03 0.06 -0.04 1.67 1.68 2j41D1 ARG 179 HG3 0.01 0.15 0.11 -0.04 1.67 1.89 2j41D1 ARG 179 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 2j41D1 ARG 179 HD3 0.03 -0.00 0.06 -0.04 3.22 3.27 2j41D1 ILE 180 H 0.02 0.55 -0.15 -0.55 8.25 8.12 2j41D1 ILE 180 HA -0.00 -0.01 0.39 -0.75 4.18 3.80 2j41D1 ILE 180 HB 0.07 0.14 0.12 -0.04 1.89 2.18 2j41D1 ILE 180 HG12 0.07 -0.06 -0.06 -0.04 1.49 1.40 2j41D1 ILE 180 HG13 0.05 0.09 0.02 -0.04 1.21 1.32 2j41D1 ILE 180 HG23 0.19 -0.02 -0.15 -0.04 0.93 0.91 2j41D1 ILE 180 HD13 0.12 -0.03 -0.15 -0.04 0.88 0.78 2j41D1 GLN 181 H 0.03 0.55 -0.18 -0.55 8.47 8.33 2j41D1 GLN 181 HA 0.16 -0.00 0.45 -0.75 4.36 4.21 2j41D1 GLN 181 HB2 0.01 0.13 0.16 -0.04 2.15 2.41 2j41D1 GLN 181 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 2j41D1 GLN 181 HG2 0.03 -0.04 0.02 -0.04 2.40 2.36 2j41D1 GLN 181 HG3 0.02 0.08 0.04 -0.04 2.39 2.50 2j41D1 GLN 181 HE21 -0.14 -0.03 -0.04 -0.04 6.97 6.72 2j41D1 GLN 181 HE22 -0.22 0.01 -0.01 -0.04 7.69 7.42 2j41D1 CYS 182 H 0.00 0.46 -0.18 -0.55 8.50 8.23 2j41D1 CYS 182 HA 0.01 0.03 0.44 -0.75 4.58 4.31 2j41D1 CYS 182 HB2 -0.01 0.10 0.18 -0.04 2.97 3.20 2j41D1 CYS 182 HB3 -0.01 -0.04 0.01 -0.04 2.97 2.89 2j41D1 ILE 183 H -0.08 0.53 -0.15 -0.55 8.25 8.00 2j41D1 ILE 183 HA -0.28 0.01 0.38 -0.75 4.18 3.54 2j41D1 ILE 183 HB -0.19 0.10 0.15 -0.04 1.89 1.91 2j41D1 ILE 183 HG12 -0.73 -0.02 -0.01 -0.04 1.49 0.69 2j41D1 ILE 183 HG13 -0.19 0.07 0.04 -0.04 1.21 1.08 2j41D1 ILE 183 HG23 -0.68 -0.02 -0.18 -0.04 0.93 0.01 2j41D1 ILE 183 HD13 -0.09 -0.03 -0.17 -0.04 0.88 0.55 2j41D1 VAL 184 H -0.04 0.56 -0.15 -0.55 8.24 8.07 2j41D1 VAL 184 HA -0.07 0.02 0.37 -0.75 4.13 3.69 2j41D1 VAL 184 HB 0.12 0.09 0.10 -0.04 2.12 2.38 2j41D1 VAL 184 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.87 2j41D1 VAL 184 HG23 -0.21 0.03 -0.03 -0.04 0.95 0.70 2j41D1 GLU 185 H 0.06 0.57 -0.13 -0.55 8.60 8.55 2j41D1 GLU 185 HA 0.15 0.02 0.45 -0.75 4.29 4.16 2j41D1 GLU 185 HB2 0.06 0.01 0.12 -0.04 2.09 2.24 2j41D1 GLU 185 HB3 0.03 0.07 0.20 -0.04 1.99 2.25 2j41D1 GLU 185 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 2j41D1 GLU 185 HG3 0.04 -0.01 -0.21 -0.04 2.34 2.12 2j41D1 ALA 186 H 0.00 0.65 -0.15 -0.55 8.40 8.36 2j41D1 ALA 186 HA 0.04 -0.00 0.40 -0.75 4.34 4.02 2j41D1 ALA 186 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2j41D1 GLU 187 H -0.02 0.49 -0.16 -0.55 8.60 8.35 2j41D1 GLU 187 HA 0.00 -0.02 0.48 -0.75 4.29 4.00 2j41D1 GLU 187 HB2 -0.11 0.10 0.18 -0.04 2.09 2.23 2j41D1 GLU 187 HB3 -0.12 -0.02 0.03 -0.04 1.99 1.83 2j41D1 GLU 187 HG2 -0.02 0.11 0.05 -0.04 2.34 2.43 2j41D1 GLU 187 HG3 -0.01 -0.07 -0.01 -0.04 2.34 2.20 2j41D1 HIS 188 H 0.06 0.45 -0.23 -0.55 8.41 8.14 2j41D1 HIS 188 HA 0.00 0.05 0.57 -0.75 4.63 4.50 2j41D1 HIS 188 HB2 0.02 0.16 0.18 -0.04 3.26 3.58 2j41D1 HIS 188 HB3 0.01 -0.05 0.04 -0.04 3.20 3.15 2j41D1 HIS 188 HD2 0.04 0.09 -0.09 -0.04 6.97 6.97 2j41D1 HIS 188 HE1 0.02 0.04 0.03 -0.04 7.75 7.79 2j41D1 LEU 189 H 0.07 0.31 -0.37 -0.55 8.37 7.84 2j41D1 LEU 189 HA 0.05 0.11 0.70 -0.75 4.35 4.46 2j41D1 LEU 189 HB2 0.05 0.07 0.10 -0.04 1.64 1.82 2j41D1 LEU 189 HB3 0.04 -0.10 0.13 -0.04 1.64 1.66 2j41D1 LEU 189 HG 0.07 0.20 -0.01 -0.04 1.64 1.86 2j41D1 LEU 189 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.80 2j41D1 LEU 189 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 2j41D1 LYS 190 H 0.02 0.33 -0.31 -0.55 8.42 7.90 2j41D1 LYS 190 HA 0.03 -0.01 0.50 -0.75 4.32 4.09 2j41D1 LYS 190 HB2 0.01 0.13 0.17 -0.04 1.87 2.13 2j41D1 LYS 190 HB3 0.02 -0.17 0.08 -0.04 1.79 1.68 2j41D1 LYS 190 HG2 0.04 0.03 0.07 -0.04 1.46 1.56 2j41D1 LYS 190 HG3 0.02 0.11 0.21 -0.04 1.46 1.76 2j41D1 LYS 190 HD2 0.04 0.03 0.06 -0.04 1.69 1.78 2j41D1 LYS 190 HD3 0.04 -0.09 0.06 -0.04 1.68 1.65 2j41D1 LYS 190 HE2 0.09 0.01 -0.04 -0.04 2.99 3.01 2j41D1 LYS 190 HE3 0.12 0.02 -0.01 -0.04 2.99 3.08 2j41D1 ARG 191 H 0.03 0.14 0.23 -0.55 8.46 8.30 2j41D1 ARG 191 HA 0.03 0.11 0.34 -0.75 4.34 4.08 2j41D1 ARG 191 HB2 0.03 0.07 0.17 -0.04 1.90 2.13 2j41D1 ARG 191 HB3 0.03 -0.03 0.14 -0.04 1.80 1.90 2j41D1 ARG 191 HG2 0.05 -0.03 0.07 -0.04 1.67 1.71 2j41D1 ARG 191 HG3 0.04 0.03 0.03 -0.04 1.67 1.72 2j41D1 ARG 191 HD2 0.03 -0.02 -0.39 -0.04 3.22 2.80 2j41D1 ARG 191 HD3 0.03 0.02 -0.05 -0.04 3.22 3.17 2j41D1 GLU 192 H 0.02 0.09 -0.11 -0.55 8.60 8.06 2j41D1 GLU 192 HA 0.01 0.04 0.39 -0.75 4.29 3.98 2j41D1 GLU 192 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 2j41D1 GLU 192 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 2j41D1 GLU 192 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2j41D1 GLU 192 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2j41D1 ARG 193 H 0.00 0.12 -0.23 -0.55 8.46 7.79 2j41D1 ARG 193 HA -0.01 0.05 0.46 -0.75 4.34 4.09 2j41D1 ARG 193 HB2 -0.02 -0.05 0.09 -0.04 1.90 1.89 2j41D1 ARG 193 HB3 -0.01 0.18 0.10 -0.04 1.80 2.03 2j41D1 ARG 193 HG2 -0.01 0.02 -0.12 -0.04 1.67 1.53 2j41D1 ARG 193 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.64 2j41D1 ARG 193 HD2 -0.07 -0.05 0.01 -0.04 3.22 3.07 2j41D1 ARG 193 HD3 -0.05 0.09 0.09 -0.04 3.22 3.31 2j41D1 VAL 194 H -0.01 0.54 -0.08 -0.55 8.24 8.13 2j41D1 VAL 194 HA -0.15 0.06 0.37 -0.75 4.13 3.66 2j41D1 VAL 194 HB 0.02 -0.04 0.06 -0.04 2.12 2.11 2j41D1 VAL 194 HG13 -0.03 -0.03 -0.07 -0.04 0.97 0.81 2j41D1 VAL 194 HG23 -0.00 0.06 -0.05 -0.04 0.95 0.92 2j41D1 GLU 195 H 0.01 0.89 0.02 -0.55 8.60 8.98 2j41D1 GLU 195 HA 0.10 -0.05 0.43 -0.75 4.29 4.02 2j41D1 GLU 195 HB2 0.04 0.07 0.12 -0.04 2.09 2.28 2j41D1 GLU 195 HB3 0.02 0.08 0.09 -0.04 1.99 2.15 2j41D1 GLU 195 HG2 0.04 -0.02 -0.09 -0.04 2.34 2.22 2j41D1 GLU 195 HG3 0.06 -0.04 0.04 -0.04 2.34 2.36 2j41D1 ALA 196 H -0.01 0.52 -0.20 -0.55 8.40 8.16 2j41D1 ALA 196 HA 0.01 -0.05 0.45 -0.75 4.34 4.00 2j41D1 ALA 196 HB3 -0.01 0.06 0.14 -0.04 1.41 1.55 2j41D1 LYS 197 H -0.09 0.48 -0.18 -0.55 8.42 8.08 2j41D1 LYS 197 HA -0.06 0.02 0.44 -0.75 4.32 3.96 2j41D1 LYS 197 HB2 -0.15 0.11 0.17 -0.04 1.87 1.95 2j41D1 LYS 197 HB3 -0.43 0.14 0.20 -0.04 1.79 1.66 2j41D1 LYS 197 HG2 -0.23 -0.06 -0.10 -0.04 1.46 1.03 2j41D1 LYS 197 HG3 -0.10 -0.02 0.07 -0.04 1.46 1.37 2j41D1 LYS 197 HD2 -0.14 0.07 0.02 -0.04 1.69 1.60 2j41D1 LYS 197 HD3 -0.21 -0.04 0.01 -0.04 1.68 1.39 2j41D1 LYS 197 HE2 -0.05 0.05 0.01 -0.04 2.99 2.95 2j41D1 LYS 197 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 2j41D1 TYR 198 H -0.11 0.47 -0.05 -0.55 8.29 8.06 2j41D1 TYR 198 HA 0.01 0.04 0.52 -0.75 4.56 4.37 2j41D1 TYR 198 HB2 0.01 0.07 0.14 -0.04 3.06 3.25 2j41D1 TYR 198 HB3 0.01 -0.06 0.05 -0.04 2.98 2.94 2j41D1 TYR 198 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.07 2j41D1 TYR 198 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 2j41D1 ARG 199 H 0.08 0.60 -0.07 -0.55 8.46 8.52 2j41D1 ARG 199 HA 0.06 0.02 0.62 -0.75 4.34 4.29 2j41D1 ARG 199 HB2 0.03 -0.06 0.08 -0.04 1.90 1.92 2j41D1 ARG 199 HB3 0.05 -0.02 0.09 -0.04 1.80 1.88 2j41D1 ARG 199 HG2 0.03 0.23 0.18 -0.04 1.67 2.07 2j41D1 ARG 199 HG3 0.02 0.02 -0.03 -0.04 1.67 1.64 2j41D1 ARG 199 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 2j41D1 ARG 199 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.13 2j41D1 LYS 200 H 0.03 0.67 -0.04 -0.55 8.42 8.52 2j41D1 LYS 200 HA 0.02 -0.00 0.55 -0.75 4.32 4.13 2j41D1 LYS 200 HB2 0.00 -0.00 0.13 -0.04 1.87 1.96 2j41D1 LYS 200 HB3 0.00 0.16 0.21 -0.04 1.79 2.12 2j41D1 LYS 200 HG2 0.01 0.01 -0.22 -0.04 1.46 1.22 2j41D1 LYS 200 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 2j41D1 LYS 200 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 2j41D1 LYS 200 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.67 2j41D1 LYS 200 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2j41D1 LYS 200 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.88 2j41D1 MET 201 H 0.05 0.52 -0.17 -0.55 8.47 8.33 2j41D1 MET 201 HA 0.04 0.01 0.41 -0.75 4.52 4.23 2j41D1 MET 201 HB2 0.09 0.05 0.15 -0.04 2.15 2.39 2j41D1 MET 201 HB3 0.14 0.14 0.24 -0.04 2.03 2.50 2j41D1 MET 201 HG2 0.05 -0.04 -0.25 -0.04 2.63 2.36 2j41D1 MET 201 HG3 0.07 -0.03 0.02 -0.04 2.56 2.57 2j41D1 MET 201 HE3 0.02 -0.02 -0.05 -0.04 2.10 2.01 2j41D1 ILE 202 H 0.06 0.48 -0.10 -0.55 8.25 8.14 2j41D1 ILE 202 HA 0.02 0.06 0.51 -0.75 4.18 4.02 2j41D1 ILE 202 HB 0.01 -0.05 0.09 -0.04 1.89 1.90 2j41D1 ILE 202 HG12 0.02 -0.00 -0.37 -0.04 1.49 1.09 2j41D1 ILE 202 HG13 0.02 -0.07 -0.03 -0.04 1.21 1.09 2j41D1 ILE 202 HG23 0.03 0.10 0.07 -0.04 0.93 1.09 2j41D1 ILE 202 HD13 0.03 0.08 0.09 -0.04 0.88 1.04 2j41D1 LEU 203 H 0.03 0.47 -0.23 -0.55 8.37 8.08 2j41D1 LEU 203 HA 0.01 0.00 0.57 -0.75 4.35 4.18 2j41D1 LEU 203 HB2 0.02 0.16 0.21 -0.04 1.64 1.98 2j41D1 LEU 203 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 2j41D1 LEU 203 HG 0.02 -0.04 0.04 -0.04 1.64 1.62 2j41D1 LEU 203 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 2j41D1 LEU 203 HD23 0.01 -0.03 0.04 -0.04 0.89 0.87 2j41D1 GLU 204 H 0.02 0.43 -0.20 -0.55 8.60 8.31 2j41D1 GLU 204 HA 0.01 0.06 0.60 -0.75 4.29 4.20 2j41D1 GLU 204 HB2 0.02 0.13 0.14 -0.04 2.09 2.33 2j41D1 GLU 204 HB3 0.01 -0.07 0.04 -0.04 1.99 1.93 2j41D1 GLU 204 HG2 0.01 -0.06 0.04 -0.04 2.34 2.28 2j41D1 GLU 204 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 2j41D1 ALA 205 H 0.02 0.23 -0.33 -0.55 8.40 7.77 2j41D1 ALA 205 HA 0.01 0.13 0.75 -0.75 4.34 4.48 2j41D1 ALA 205 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 2j41D1 LYS 206 H 0.01 0.17 -0.49 -0.55 8.42 7.55 2j41D1 LYS 206 HA 0.01 0.06 0.26 -0.75 4.32 3.88 2j41D1 LYS 206 HB2 0.01 0.20 0.18 -0.04 1.87 2.22 2j41D1 LYS 206 HB3 0.01 0.03 0.09 -0.04 1.79 1.87 2j41D1 LYS 206 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 2j41D1 LYS 206 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2j41D1 LYS 206 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 2j41D1 LYS 206 HD3 0.01 -0.06 0.01 -0.04 1.68 1.59 2j41D1 LYS 206 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 2j41D1 LYS 206 HE3 0.01 0.09 -0.14 -0.04 2.99 2.91