============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 8 1.040 36.762 87.552 -10.510 -99.200 -91.000 TRP6 8 1.020 36.817 89.438 -9.100 -99.200 -91.000 PHE 11 1.000 22.812 92.783 -16.142 -99.200 -91.000 HIS 16 0.900 18.033 89.183 -32.693 -99.200 -91.000 HIS 25 0.900 30.692 78.242 -24.618 -99.200 -91.000 PHE 28 1.000 30.432 87.452 -23.427 -99.200 -91.000 TYR 31 0.840 37.336 88.034 -25.439 -99.200 -91.000 HIS 38 0.900 21.966 81.904 -14.372 -99.200 -91.000 TYR 47 0.840 10.386 85.189 -29.826 -99.200 -91.000 TYR 51 0.840 18.522 89.945 -17.724 -99.200 -91.000 TYR 56 0.840 34.743 84.860 -19.028 -99.200 -91.000 TYR 59 0.840 39.914 92.178 -12.110 -99.200 -91.000 TRP 83 1.040 34.058 95.071 -13.714 -99.200 -91.000 TRP6 83 1.020 35.131 92.978 -13.883 -99.200 -91.000 PHE 85 1.000 26.310 90.195 -8.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j0sD1 PRO 66 HA -0.08 0.08 0.38 -0.51 4.44 4.31 2j0sD1 PRO 66 HB2 -0.03 -0.01 -0.07 -0.04 2.28 2.13 2j0sD1 PRO 66 HB3 -0.82 -0.07 0.11 -0.04 2.02 1.20 2j0sD1 PRO 66 HG2 -0.61 -0.04 -0.04 -0.04 2.03 1.29 2j0sD1 PRO 66 HG3 -3.47 -0.03 -0.00 -0.04 2.03 -1.52 2j0sD1 PRO 66 HD2 -0.44 -0.01 0.06 -0.04 3.68 3.25 2j0sD1 PRO 66 HD3 -1.35 -0.00 0.05 -0.04 3.65 2.31 2j0sD1 GLN 67 H 0.13 0.58 0.03 -0.55 8.47 8.66 2j0sD1 GLN 67 HA 0.05 0.15 0.88 -0.75 4.36 4.69 2j0sD1 GLN 67 HB2 0.03 -0.06 -0.41 -0.04 2.15 1.67 2j0sD1 GLN 67 HB3 0.05 -0.04 -0.26 -0.04 2.02 1.73 2j0sD1 GLN 67 HG2 -0.13 0.25 -0.23 -0.04 2.40 2.24 2j0sD1 GLN 67 HG3 -0.05 -0.04 -0.00 -0.04 2.39 2.26 2j0sD1 GLN 67 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 2j0sD1 GLN 67 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 2j0sD1 ARG 68 H -0.35 0.13 0.09 -0.55 8.46 7.77 2j0sD1 ARG 68 HA -1.24 -0.01 0.46 -0.75 4.34 2.80 2j0sD1 ARG 68 HB2 -1.45 -0.05 0.08 -0.04 1.90 0.43 2j0sD1 ARG 68 HB3 -0.55 0.01 0.06 -0.04 1.80 1.27 2j0sD1 ARG 68 HG2 -0.69 0.34 -0.03 -0.04 1.67 1.26 2j0sD1 ARG 68 HG3 -2.13 -0.11 -0.13 -0.04 1.67 -0.74 2j0sD1 ARG 68 HD2 -0.30 -0.08 -0.04 -0.04 3.22 2.76 2j0sD1 ARG 68 HD3 -0.31 -0.03 -0.03 -0.04 3.22 2.81 2j0sD1 SER 69 H -0.43 0.50 0.43 -0.55 8.46 8.41 2j0sD1 SER 69 HA -0.28 0.15 0.69 -0.75 4.49 4.29 2j0sD1 SER 69 HB2 -0.12 0.08 0.04 -0.04 3.95 3.90 2j0sD1 SER 69 HB3 -0.17 -0.14 0.13 -0.04 3.93 3.71 2j0sD1 VAL 70 H -0.16 0.11 0.12 -0.55 8.24 7.77 2j0sD1 VAL 70 HA -0.13 0.12 0.20 -0.75 4.13 3.56 2j0sD1 VAL 70 HB -0.10 0.00 0.12 -0.04 2.12 2.10 2j0sD1 VAL 70 HG13 -0.07 -0.00 -0.02 -0.04 0.97 0.85 2j0sD1 VAL 70 HG23 -0.06 0.02 0.01 -0.04 0.95 0.87 2j0sD1 GLU 71 H -0.09 -0.04 -0.27 -0.55 8.60 7.65 2j0sD1 GLU 71 HA -0.05 0.27 0.87 -0.75 4.29 4.62 2j0sD1 GLU 71 HB2 -0.02 -0.06 -0.04 -0.04 2.09 1.92 2j0sD1 GLU 71 HB3 0.00 0.00 0.13 -0.04 1.99 2.09 2j0sD1 GLU 71 HG2 -0.01 0.07 -0.01 -0.04 2.34 2.34 2j0sD1 GLU 71 HG3 -0.03 -0.05 -0.40 -0.04 2.34 1.82 2j0sD1 GLY 72 H -0.18 0.31 -0.15 -0.55 8.43 7.86 2j0sD1 GLY 72 HA2 -0.03 0.19 0.38 -0.51 4.01 4.04 2j0sD1 GLY 72 HA3 0.06 0.13 0.46 -0.51 4.01 4.15 2j0sD1 TRP 73 H 0.39 0.69 0.28 -0.55 7.97 8.78 2j0sD1 TRP 73 HA 0.18 0.07 0.81 -0.75 4.62 4.93 2j0sD1 TRP 73 HB2 0.27 0.02 0.01 -0.04 3.23 3.48 2j0sD1 TRP 73 HB3 0.37 0.04 -0.07 -0.04 3.23 3.53 2j0sD1 TRP 73 HD1 0.16 0.12 -0.59 -0.04 7.22 6.87 2j0sD1 TRP 73 HE1 0.14 0.01 -0.02 -0.04 10.20 10.28 2j0sD1 TRP 73 HE3 -0.09 0.03 -0.17 -0.04 7.59 7.31 2j0sD1 TRP 73 HZ2 0.08 0.01 -0.01 -0.04 7.44 7.48 2j0sD1 TRP 73 HZ3 -0.16 0.13 -0.48 -0.04 7.13 6.58 2j0sD1 TRP 73 HH2 0.00 0.06 -0.03 -0.04 7.19 7.19 2j0sD1 ILE 74 H 0.44 0.18 0.21 -0.55 8.25 8.54 2j0sD1 ILE 74 HA 0.24 0.30 0.98 -0.75 4.18 4.95 2j0sD1 ILE 74 HB 0.40 -0.04 0.10 -0.04 1.89 2.32 2j0sD1 ILE 74 HG12 0.11 0.02 -0.24 -0.04 1.49 1.34 2j0sD1 ILE 74 HG13 0.16 -0.11 -0.51 -0.04 1.21 0.72 2j0sD1 ILE 74 HG23 0.17 -0.01 -0.22 -0.04 0.93 0.83 2j0sD1 ILE 74 HD13 0.16 0.01 -0.11 -0.04 0.88 0.90 2j0sD1 LEU 75 H 0.13 0.83 0.43 -0.55 8.37 9.22 2j0sD1 LEU 75 HA 0.10 0.21 1.01 -0.75 4.35 4.91 2j0sD1 LEU 75 HB2 0.00 -0.05 0.16 -0.04 1.64 1.72 2j0sD1 LEU 75 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.61 2j0sD1 LEU 75 HG 0.14 -0.06 -0.09 -0.04 1.64 1.59 2j0sD1 LEU 75 HD13 0.11 0.05 -0.07 -0.04 0.93 0.98 2j0sD1 LEU 75 HD23 -0.50 0.00 -0.18 -0.04 0.89 0.17 2j0sD1 PHE 76 H 0.16 0.62 0.10 -0.55 8.34 8.67 2j0sD1 PHE 76 HA -0.01 0.16 1.01 -0.75 4.62 5.03 2j0sD1 PHE 76 HB2 -0.08 -0.07 -0.02 -0.04 3.15 2.94 2j0sD1 PHE 76 HB3 -0.04 0.04 0.03 -0.04 3.06 3.05 2j0sD1 PHE 76 HD2 -0.05 -0.03 -0.10 -0.04 7.28 7.06 2j0sD1 PHE 76 HE2 -0.16 -0.04 -0.09 -0.04 7.38 7.05 2j0sD1 PHE 76 HZ -0.59 -0.04 -0.06 -0.04 7.32 6.58 2j0sD1 VAL 77 H -0.36 0.72 0.38 -0.55 8.24 8.43 2j0sD1 VAL 77 HA -0.05 0.38 1.03 -0.75 4.13 4.73 2j0sD1 VAL 77 HB -0.15 -0.14 0.10 -0.04 2.12 1.89 2j0sD1 VAL 77 HG13 0.08 0.03 -0.08 -0.04 0.97 0.96 2j0sD1 VAL 77 HG23 -0.13 -0.00 -0.18 -0.04 0.95 0.59 2j0sD1 THR 78 H -0.03 0.57 0.41 -0.55 8.28 8.68 2j0sD1 THR 78 HA -0.05 0.23 1.06 -0.75 4.39 4.88 2j0sD1 THR 78 HB 0.05 -0.05 0.15 -0.04 4.32 4.43 2j0sD1 THR 78 HG23 0.04 -0.00 -0.23 -0.04 1.22 0.99 2j0sD1 GLY 79 H 0.03 0.19 0.25 -0.55 8.43 8.36 2j0sD1 GLY 79 HA2 0.03 -0.02 0.33 -0.51 4.01 3.85 2j0sD1 GLY 79 HA3 0.02 0.22 0.67 -0.51 4.01 4.41 2j0sD1 VAL 80 H 0.01 0.44 -0.03 -0.55 8.24 8.10 2j0sD1 VAL 80 HA 0.04 0.13 0.40 -0.75 4.13 3.94 2j0sD1 VAL 80 HB -0.04 -0.14 -0.30 -0.04 2.12 1.61 2j0sD1 VAL 80 HG13 -0.00 0.03 -0.26 -0.04 0.97 0.69 2j0sD1 VAL 80 HG23 -0.02 0.01 -0.34 -0.04 0.95 0.56 2j0sD1 HIS 81 H 0.14 0.21 0.10 -0.55 8.41 8.31 2j0sD1 HIS 81 HA -0.00 0.11 0.38 -0.75 4.63 4.36 2j0sD1 HIS 81 HB2 0.00 0.07 0.17 -0.04 3.26 3.47 2j0sD1 HIS 81 HB3 0.01 -0.04 0.03 -0.04 3.20 3.15 2j0sD1 HIS 81 HD2 -0.01 0.11 0.04 -0.04 6.97 7.06 2j0sD1 HIS 81 HE1 -0.00 0.09 -0.03 -0.04 7.75 7.76 2j0sD1 GLU 82 H -0.52 0.18 0.14 -0.55 8.60 7.85 2j0sD1 GLU 82 HA -0.10 0.15 0.19 -0.75 4.29 3.77 2j0sD1 GLU 82 HB2 -0.07 -0.01 0.12 -0.04 2.09 2.10 2j0sD1 GLU 82 HB3 -0.15 0.10 0.11 -0.04 1.99 2.00 2j0sD1 GLU 82 HG2 -0.42 -0.04 0.05 -0.04 2.34 1.90 2j0sD1 GLU 82 HG3 -0.34 -0.00 -0.20 -0.04 2.34 1.75 2j0sD1 GLU 83 H -0.84 0.01 -0.39 -0.55 8.60 6.84 2j0sD1 GLU 83 HA 0.05 0.00 0.90 -0.75 4.29 4.49 2j0sD1 GLU 83 HB2 -0.08 0.00 0.02 -0.04 2.09 1.99 2j0sD1 GLU 83 HB3 0.12 0.00 0.12 -0.04 1.99 2.19 2j0sD1 GLU 83 HG2 0.15 0.00 -0.06 -0.04 2.34 2.39 2j0sD1 GLU 83 HG3 0.12 0.00 0.02 -0.04 2.34 2.44 2j0sD1 ALA 84 H -0.01 0.45 -0.25 -0.55 8.40 8.04 2j0sD1 ALA 84 HA 0.09 0.08 0.67 -0.75 4.34 4.43 2j0sD1 ALA 84 HB3 0.08 0.01 -0.00 -0.04 1.41 1.45 2j0sD1 THR 85 H 0.04 0.06 0.17 -0.55 8.28 8.01 2j0sD1 THR 85 HA 0.00 0.33 0.86 -0.75 4.39 4.83 2j0sD1 THR 85 HB 0.01 -0.12 0.16 -0.04 4.32 4.33 2j0sD1 THR 85 HG23 0.01 0.07 -0.05 -0.04 1.22 1.21 2j0sD1 GLU 86 H -0.01 0.25 0.15 -0.55 8.60 8.45 2j0sD1 GLU 86 HA 0.01 0.11 0.45 -0.75 4.29 4.10 2j0sD1 GLU 86 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 2j0sD1 GLU 86 HB3 -0.02 0.02 0.06 -0.04 1.99 2.01 2j0sD1 GLU 86 HG2 -0.01 0.03 -0.08 -0.04 2.34 2.24 2j0sD1 GLU 86 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 2j0sD1 GLU 87 H 0.02 0.09 -0.17 -0.55 8.60 7.98 2j0sD1 GLU 87 HA 0.06 0.12 0.45 -0.75 4.29 4.17 2j0sD1 ASP 88 H 0.05 0.05 -0.28 -0.55 8.40 7.68 2j0sD1 ASP 88 HA 0.06 0.10 0.40 -0.75 4.63 4.44 2j0sD1 ASP 88 HB2 0.06 0.08 0.16 -0.04 2.71 2.97 2j0sD1 ASP 88 HB3 0.06 0.07 0.02 -0.04 2.70 2.80 2j0sD1 ILE 89 H 0.08 0.36 -0.14 -0.55 8.25 8.01 2j0sD1 ILE 89 HA 0.21 0.09 0.42 -0.75 4.18 4.15 2j0sD1 ILE 89 HB 0.05 0.04 0.07 -0.04 1.89 2.01 2j0sD1 ILE 89 HG12 -0.00 0.01 -0.11 -0.04 1.49 1.34 2j0sD1 ILE 89 HG13 0.10 0.02 -0.08 -0.04 1.21 1.21 2j0sD1 ILE 89 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.67 2j0sD1 ILE 89 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 2j0sD1 HIS 90 H 0.18 0.54 -0.16 -0.55 8.41 8.43 2j0sD1 HIS 90 HA 0.10 0.00 0.32 -0.75 4.63 4.30 2j0sD1 HIS 90 HB2 0.03 0.03 0.10 -0.04 3.26 3.37 2j0sD1 HIS 90 HB3 0.04 0.04 0.15 -0.04 3.20 3.39 2j0sD1 HIS 90 HD2 0.04 0.03 -0.20 -0.04 6.97 6.79 2j0sD1 HIS 90 HE1 0.03 0.00 0.03 -0.04 7.75 7.77 2j0sD1 ASP 91 H 0.15 0.51 -0.22 -0.55 8.40 8.29 2j0sD1 ASP 91 HA 0.04 0.01 0.37 -0.75 4.63 4.29 2j0sD1 ASP 91 HB2 0.06 0.07 0.14 -0.04 2.71 2.95 2j0sD1 ASP 91 HB3 0.04 -0.01 0.00 -0.04 2.70 2.68 2j0sD1 LYS 92 H 0.08 0.40 -0.14 -0.55 8.42 8.21 2j0sD1 LYS 92 HA -0.03 0.04 0.49 -0.75 4.32 4.07 2j0sD1 LYS 92 HB2 0.10 0.06 0.16 -0.04 1.87 2.15 2j0sD1 LYS 92 HB3 -0.21 -0.00 -0.03 -0.04 1.79 1.51 2j0sD1 LYS 92 HG2 0.02 -0.05 0.07 -0.04 1.46 1.45 2j0sD1 LYS 92 HG3 0.04 -0.05 0.03 -0.04 1.46 1.44 2j0sD1 LYS 92 HD2 -0.07 0.04 0.01 -0.04 1.69 1.62 2j0sD1 LYS 92 HD3 -0.04 -0.03 0.04 -0.04 1.68 1.62 2j0sD1 LYS 92 HE2 -0.00 -0.11 0.04 -0.04 2.99 2.87 2j0sD1 LYS 92 HE3 -0.00 0.13 0.14 -0.04 2.99 3.22 2j0sD1 PHE 93 H 0.24 0.50 -0.15 -0.55 8.34 8.39 2j0sD1 PHE 93 HA 0.27 0.10 0.34 -0.75 4.62 4.58 2j0sD1 PHE 93 HB2 -0.00 0.09 0.04 -0.04 3.15 3.23 2j0sD1 PHE 93 HB3 0.10 -0.06 -0.05 -0.04 3.06 3.01 2j0sD1 PHE 93 HD2 0.14 0.11 -0.02 -0.04 7.28 7.46 2j0sD1 PHE 93 HE2 -0.01 -0.02 -0.13 -0.04 7.38 7.18 2j0sD1 PHE 93 HZ -0.04 0.01 -0.14 -0.04 7.32 7.11 2j0sD1 ALA 94 H -0.05 0.63 -0.08 -0.55 8.40 8.35 2j0sD1 ALA 94 HA 0.02 0.13 0.38 -0.75 4.34 4.12 2j0sD1 ALA 94 HB3 -0.35 -0.01 0.08 -0.04 1.41 1.08 2j0sD1 GLU 95 H -0.08 0.30 -0.38 -0.55 8.60 7.90 2j0sD1 GLU 95 HA -0.14 0.01 0.41 -0.75 4.29 3.82 2j0sD1 GLU 95 HB2 -0.24 -0.06 0.09 -0.04 2.09 1.84 2j0sD1 GLU 95 HB3 -0.27 0.14 0.08 -0.04 1.99 1.90 2j0sD1 GLU 95 HG2 -1.52 0.07 -0.10 -0.04 2.34 0.75 2j0sD1 GLU 95 HG3 -0.97 -0.01 -0.48 -0.04 2.34 0.84 2j0sD1 TYR 96 H 0.10 0.41 -0.39 -0.55 8.29 7.85 2j0sD1 TYR 96 HA -0.05 0.11 0.53 -0.75 4.56 4.40 2j0sD1 TYR 96 HB2 -0.03 0.13 0.04 -0.04 3.06 3.17 2j0sD1 TYR 96 HB3 -0.19 -0.05 0.03 -0.04 2.98 2.73 2j0sD1 TYR 96 HD2 -0.10 0.02 -0.05 -0.04 7.15 6.99 2j0sD1 TYR 96 HE2 -0.16 0.04 -0.04 -0.04 6.85 6.66 2j0sD1 GLY 97 H 0.19 0.42 -0.16 -0.55 8.43 8.34 2j0sD1 GLY 97 HA2 0.11 0.01 0.27 -0.51 4.01 3.89 2j0sD1 GLY 97 HA3 0.18 -0.03 0.45 -0.51 4.01 4.11 2j0sD1 GLU 98 H 0.17 0.06 0.13 -0.55 8.60 8.42 2j0sD1 GLU 98 HA 0.12 0.09 0.57 -0.75 4.29 4.33 2j0sD1 GLU 98 HB2 0.11 -0.01 0.16 -0.04 2.09 2.30 2j0sD1 GLU 98 HB3 0.12 -0.07 0.11 -0.04 1.99 2.11 2j0sD1 ILE 99 H 0.09 0.16 0.19 -0.55 8.25 8.14 2j0sD1 ILE 99 HA -0.24 0.17 0.66 -0.75 4.18 4.02 2j0sD1 ILE 99 HB 0.10 -0.04 0.11 -0.04 1.89 2.02 2j0sD1 ILE 99 HG12 -0.35 0.01 -0.14 -0.04 1.49 0.96 2j0sD1 ILE 99 HG13 -0.02 0.15 -0.09 -0.04 1.21 1.21 2j0sD1 ILE 99 HG23 -0.11 -0.03 -0.16 -0.04 0.93 0.59 2j0sD1 ILE 99 HD13 -0.14 -0.04 -0.08 -0.04 0.88 0.58 2j0sD1 LYS 100 H -0.06 0.66 0.33 -0.55 8.42 8.79 2j0sD1 LYS 100 HA 0.04 0.16 0.62 -0.75 4.32 4.38 2j0sD1 LYS 100 HB2 0.04 -0.04 -0.14 -0.04 1.87 1.69 2j0sD1 LYS 100 HB3 0.04 0.01 -0.00 -0.04 1.79 1.80 2j0sD1 LYS 100 HG2 0.10 0.07 -0.03 -0.04 1.46 1.55 2j0sD1 LYS 100 HG3 0.10 -0.00 -0.08 -0.04 1.46 1.44 2j0sD1 ASN 101 H -0.04 0.25 0.19 -0.55 8.53 8.38 2j0sD1 ASN 101 HA 0.03 0.14 0.41 -0.75 4.76 4.58 2j0sD1 ASN 101 HB2 0.02 0.01 -0.39 -0.04 2.88 2.48 2j0sD1 ASN 101 HB3 0.00 -0.07 -0.16 -0.04 2.79 2.52 2j0sD1 ASN 101 HD21 0.10 0.01 -0.03 -0.04 7.03 7.06 2j0sD1 ASN 101 HD22 0.03 -0.04 -0.09 -0.04 7.74 7.60 2j0sD1 ILE 102 H 0.07 0.30 0.12 -0.55 8.25 8.19 2j0sD1 ILE 102 HA -0.02 0.35 0.90 -0.75 4.18 4.65 2j0sD1 ILE 102 HB 0.01 -0.04 0.07 -0.04 1.89 1.89 2j0sD1 ILE 102 HG12 -0.11 0.06 0.01 -0.04 1.49 1.41 2j0sD1 ILE 102 HG13 -0.01 -0.06 -0.45 -0.04 1.21 0.65 2j0sD1 ILE 102 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.59 2j0sD1 ILE 102 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.83 2j0sD1 HIS 103 H 0.11 0.48 0.27 -0.55 8.41 8.72 2j0sD1 HIS 103 HA -0.02 0.18 0.91 -0.75 4.63 4.95 2j0sD1 HIS 103 HB2 0.04 -0.03 0.18 -0.04 3.26 3.41 2j0sD1 HIS 103 HB3 0.02 -0.00 -0.02 -0.04 3.20 3.16 2j0sD1 HIS 103 HD2 0.07 0.01 -0.03 -0.04 6.97 6.97 2j0sD1 HIS 103 HE1 0.02 0.02 -0.07 -0.04 7.75 7.67 2j0sD1 LEU 104 H -0.07 0.24 -0.02 -0.55 8.37 7.97 2j0sD1 LEU 104 HA -0.14 0.21 0.92 -0.75 4.35 4.59 2j0sD1 LEU 104 HB2 -0.06 -0.02 -0.14 -0.04 1.64 1.38 2j0sD1 LEU 104 HB3 -0.07 -0.01 0.13 -0.04 1.64 1.65 2j0sD1 LEU 104 HG -0.08 0.04 -0.14 -0.04 1.64 1.41 2j0sD1 LEU 104 HD13 -0.10 0.04 -0.11 -0.04 0.93 0.72 2j0sD1 LEU 104 HD23 -0.03 -0.00 -0.28 -0.04 0.89 0.53 2j0sD1 ASN 105 H -0.33 0.26 0.06 -0.55 8.53 7.96 2j0sD1 ASN 105 HA -0.11 0.07 0.33 -0.75 4.76 4.31 2j0sD1 ASN 105 HB2 -0.49 -0.01 0.07 -0.04 2.88 2.41 2j0sD1 ASN 105 HB3 -0.05 0.10 -0.03 -0.04 2.79 2.77 2j0sD1 ASN 105 HD21 0.30 0.01 -0.05 -0.04 7.03 7.24 2j0sD1 ASN 105 HD22 0.44 0.02 -0.05 -0.04 7.74 8.12 2j0sD1 LEU 106 H -0.07 0.15 0.17 -0.55 8.37 8.07 2j0sD1 LEU 106 HA -0.06 0.08 0.42 -0.75 4.35 4.03 2j0sD1 LEU 106 HB2 -0.05 -0.06 0.09 -0.04 1.64 1.58 2j0sD1 LEU 106 HB3 -0.04 0.10 -0.20 -0.04 1.64 1.46 2j0sD1 LEU 106 HG -0.07 0.17 -0.26 -0.04 1.64 1.43 2j0sD1 LEU 106 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.66 2j0sD1 LEU 106 HD23 -0.07 -0.01 0.00 -0.04 0.89 0.77 2j0sD1 ASP 107 H -0.01 0.85 0.24 -0.55 8.40 8.94 2j0sD1 ASP 107 HA 0.03 0.05 0.65 -0.75 4.63 4.61 2j0sD1 ASP 107 HB2 0.03 0.14 0.01 -0.04 2.71 2.85 2j0sD1 ASP 107 HB3 0.05 0.01 0.13 -0.04 2.70 2.85 2j0sD1 ARG 108 H 0.03 0.14 0.20 -0.55 8.46 8.28 2j0sD1 ARG 108 HA 0.00 0.14 0.10 -0.75 4.34 3.84 2j0sD1 ARG 108 HB2 0.02 -0.04 0.08 -0.04 1.90 1.92 2j0sD1 ARG 108 HB3 0.01 0.04 0.03 -0.04 1.80 1.85 2j0sD1 ARG 108 HG2 0.03 0.05 0.11 -0.04 1.67 1.82 2j0sD1 ARG 108 HG3 0.03 -0.00 0.04 -0.04 1.67 1.70 2j0sD1 ARG 108 HD2 0.00 0.02 -0.07 -0.04 3.22 3.13 2j0sD1 ARG 108 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2j0sD1 ARG 109 H 0.02 -0.05 -0.09 -0.55 8.46 7.79 2j0sD1 ARG 109 HA 0.01 0.19 0.74 -0.75 4.34 4.53 2j0sD1 ARG 109 HB2 0.02 0.03 0.08 -0.04 1.90 1.99 2j0sD1 ARG 109 HB3 0.03 -0.08 0.12 -0.04 1.80 1.82 2j0sD1 ARG 109 HG2 0.03 -0.04 -0.10 -0.04 1.67 1.53 2j0sD1 ARG 109 HG3 0.03 0.06 -0.23 -0.04 1.67 1.48 2j0sD1 ARG 109 HD2 0.02 0.01 -0.03 -0.04 3.22 3.17 2j0sD1 ARG 109 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 2j0sD1 THR 110 H 0.04 -0.07 -0.15 -0.55 8.28 7.55 2j0sD1 THR 110 HA 0.06 0.21 0.28 -0.75 4.39 4.18 2j0sD1 THR 110 HB 0.24 0.05 0.03 -0.04 4.32 4.60 2j0sD1 THR 110 HG23 0.06 -0.00 -0.03 -0.04 1.22 1.20 2j0sD1 GLY 111 H 0.01 0.44 0.04 -0.55 8.43 8.38 2j0sD1 GLY 111 HA2 -0.07 0.05 0.27 -0.51 4.01 3.75 2j0sD1 GLY 111 HA3 -0.14 0.11 0.46 -0.51 4.01 3.93 2j0sD1 TYR 112 H 0.14 -0.04 -0.25 -0.55 8.29 7.58 2j0sD1 TYR 112 HA -0.06 0.22 0.84 -0.75 4.56 4.80 2j0sD1 TYR 112 HB2 -0.05 -0.07 0.01 -0.04 3.06 2.91 2j0sD1 TYR 112 HB3 -0.09 0.04 0.16 -0.04 2.98 3.05 2j0sD1 TYR 112 HD2 -0.05 -0.01 -0.09 -0.04 7.15 6.96 2j0sD1 TYR 112 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.76 2j0sD1 LEU 113 H 0.05 0.50 0.29 -0.55 8.37 8.67 2j0sD1 LEU 113 HA -0.06 0.08 0.31 -0.75 4.35 3.93 2j0sD1 LEU 113 HB2 -0.05 -0.03 -0.03 -0.04 1.64 1.49 2j0sD1 LEU 113 HB3 -0.09 -0.09 -0.04 -0.04 1.64 1.38 2j0sD1 LEU 113 HG -0.02 0.14 0.02 -0.04 1.64 1.73 2j0sD1 LEU 113 HD13 -0.04 0.08 -0.15 -0.04 0.93 0.78 2j0sD1 LEU 113 HD23 -0.07 -0.02 -0.18 -0.04 0.89 0.59 2j0sD1 LYS 114 H -0.13 0.72 0.35 -0.55 8.42 8.80 2j0sD1 LYS 114 HA 0.01 0.06 0.51 -0.75 4.32 4.15 2j0sD1 LYS 114 HB2 -0.01 -0.01 -0.24 -0.04 1.87 1.58 2j0sD1 LYS 114 HB3 -0.14 -0.01 0.01 -0.04 1.79 1.60 2j0sD1 LYS 114 HG2 0.27 0.00 -0.04 -0.04 1.46 1.65 2j0sD1 LYS 114 HG3 0.20 0.03 -0.02 -0.04 1.46 1.63 2j0sD1 LYS 114 HD2 0.06 0.05 0.13 -0.04 1.69 1.89 2j0sD1 LYS 114 HD3 0.07 -0.12 0.08 -0.04 1.68 1.66 2j0sD1 LYS 114 HE2 0.10 0.01 0.03 -0.04 2.99 3.09 2j0sD1 LYS 114 HE3 0.10 0.04 0.04 -0.04 2.99 3.13 2j0sD1 GLY 115 H -0.16 0.08 -0.02 -0.55 8.43 7.79 2j0sD1 GLY 115 HA2 -0.02 0.28 0.18 -0.51 4.01 3.94 2j0sD1 GLY 115 HA3 0.04 0.19 0.82 -0.51 4.01 4.55 2j0sD1 TYR 116 H -0.38 0.09 0.16 -0.55 8.29 7.61 2j0sD1 TYR 116 HA -0.23 0.33 1.08 -0.75 4.56 4.98 2j0sD1 TYR 116 HB2 -0.84 0.16 0.16 -0.04 3.06 2.50 2j0sD1 TYR 116 HB3 -0.17 -0.03 -0.06 -0.04 2.98 2.68 2j0sD1 TYR 116 HD2 -0.10 0.04 -0.22 -0.04 7.15 6.84 2j0sD1 TYR 116 HE2 0.09 -0.00 -0.09 -0.04 6.85 6.81 2j0sD1 THR 117 H -0.24 0.69 0.39 -0.55 8.28 8.57 2j0sD1 THR 117 HA -0.15 0.17 0.70 -0.75 4.39 4.35 2j0sD1 THR 117 HB -0.14 -0.02 -0.03 -0.04 4.32 4.08 2j0sD1 THR 117 HG23 -0.15 -0.01 -0.15 -0.04 1.22 0.86 2j0sD1 LEU 118 H -0.01 0.49 0.39 -0.55 8.37 8.69 2j0sD1 LEU 118 HA -0.03 0.44 1.19 -0.75 4.35 5.20 2j0sD1 LEU 118 HB2 0.04 -0.14 0.14 -0.04 1.64 1.64 2j0sD1 LEU 118 HB3 0.06 0.01 0.00 -0.04 1.64 1.67 2j0sD1 LEU 118 HG 0.27 0.12 -0.09 -0.04 1.64 1.90 2j0sD1 LEU 118 HD13 0.34 -0.02 -0.12 -0.04 0.93 1.09 2j0sD1 LEU 118 HD23 0.19 -0.00 -0.07 -0.04 0.89 0.97 2j0sD1 VAL 119 H -0.06 0.59 0.33 -0.55 8.24 8.54 2j0sD1 VAL 119 HA -0.18 0.23 1.06 -0.75 4.13 4.49 2j0sD1 VAL 119 HB -0.36 -0.03 0.08 -0.04 2.12 1.77 2j0sD1 VAL 119 HG13 -0.50 0.01 -0.13 -0.04 0.97 0.31 2j0sD1 VAL 119 HG23 -0.80 0.00 -0.27 -0.04 0.95 -0.16 2j0sD1 GLU 120 H -0.13 0.64 0.34 -0.55 8.60 8.90 2j0sD1 GLU 120 HA 0.10 0.36 1.10 -0.75 4.29 5.10 2j0sD1 GLU 120 HB2 0.03 -0.04 -0.16 -0.04 2.09 1.88 2j0sD1 GLU 120 HB3 -0.01 -0.10 0.06 -0.04 1.99 1.89 2j0sD1 GLU 120 HG2 0.07 0.00 -0.35 -0.04 2.34 2.03 2j0sD1 GLU 120 HG3 0.13 0.06 -0.20 -0.04 2.34 2.29 2j0sD1 TYR 121 H 0.33 0.55 0.35 -0.55 8.29 8.98 2j0sD1 TYR 121 HA 0.13 0.24 0.88 -0.75 4.56 5.06 2j0sD1 TYR 121 HB2 0.21 0.03 0.03 -0.04 3.06 3.28 2j0sD1 TYR 121 HB3 0.16 -0.12 0.04 -0.04 2.98 3.02 2j0sD1 TYR 121 HD2 0.12 0.01 -0.24 -0.04 7.15 6.99 2j0sD1 TYR 121 HE2 0.15 0.09 -0.24 -0.04 6.85 6.80 2j0sD1 GLU 122 H 0.27 0.21 0.21 -0.55 8.60 8.74 2j0sD1 GLU 122 HA 0.21 0.22 0.68 -0.75 4.29 4.65 2j0sD1 GLU 122 HB2 0.13 0.10 0.13 -0.04 2.09 2.41 2j0sD1 GLU 122 HB3 0.17 -0.03 0.19 -0.04 1.99 2.28 2j0sD1 GLU 122 HG2 0.15 -0.06 -0.13 -0.04 2.34 2.26 2j0sD1 GLU 122 HG3 0.19 -0.01 -0.24 -0.04 2.34 2.24 2j0sD1 THR 123 H 0.27 0.05 0.05 -0.55 8.28 8.10 2j0sD1 THR 123 HA 0.42 0.36 1.10 -0.75 4.39 5.51 2j0sD1 THR 123 HB 0.15 -0.04 0.16 -0.04 4.32 4.55 2j0sD1 THR 123 HG23 0.15 0.05 -0.04 -0.04 1.22 1.34 2j0sD1 TYR 124 H 0.09 0.23 0.16 -0.55 8.29 8.22 2j0sD1 TYR 124 HA -0.93 0.11 0.43 -0.75 4.56 3.42 2j0sD1 TYR 124 HB2 -0.88 0.07 0.12 -0.04 3.06 2.33 2j0sD1 TYR 124 HB3 -0.30 -0.02 0.14 -0.04 2.98 2.75 2j0sD1 TYR 124 HD2 -1.25 -0.00 -0.18 -0.04 7.15 5.67 2j0sD1 TYR 124 HE2 -0.43 0.06 -0.03 -0.04 6.85 6.42 2j0sD1 LYS 125 H 0.08 0.09 -0.02 -0.55 8.42 8.01 2j0sD1 LYS 125 HA 0.07 0.10 0.35 -0.75 4.32 4.09 2j0sD1 LYS 125 HB2 0.05 0.01 0.12 -0.04 1.87 2.01 2j0sD1 LYS 125 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 2j0sD1 LYS 125 HG2 0.01 0.05 -0.09 -0.04 1.46 1.38 2j0sD1 LYS 125 HG3 0.03 0.02 0.03 -0.04 1.46 1.50 2j0sD1 LYS 125 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 2j0sD1 LYS 125 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 2j0sD1 LYS 125 HE2 0.02 0.04 -0.01 -0.04 2.99 2.99 2j0sD1 LYS 125 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 2j0sD1 GLU 126 H -0.02 -0.01 -0.33 -0.55 8.60 7.70 2j0sD1 GLU 126 HA -0.15 0.24 0.41 -0.75 4.29 4.03 2j0sD1 GLU 126 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.08 2j0sD1 GLU 126 HB3 -0.48 0.07 -0.12 -0.04 1.99 1.42 2j0sD1 GLU 126 HG2 0.01 0.28 0.18 -0.04 2.34 2.77 2j0sD1 GLU 126 HG3 0.03 -0.11 0.08 -0.04 2.34 2.30 2j0sD1 ALA 127 H -0.13 0.35 -0.16 -0.55 8.40 7.91 2j0sD1 ALA 127 HA -0.25 0.05 0.35 -0.75 4.34 3.73 2j0sD1 ALA 127 HB3 0.14 0.02 0.01 -0.04 1.41 1.54 2j0sD1 GLN 128 H -0.22 0.61 -0.12 -0.55 8.47 8.20 2j0sD1 GLN 128 HA -0.42 0.02 0.43 -0.75 4.36 3.63 2j0sD1 GLN 128 HB2 -0.15 0.02 0.07 -0.04 2.15 2.05 2j0sD1 GLN 128 HB3 -0.05 0.07 0.07 -0.04 2.02 2.07 2j0sD1 GLN 128 HG2 -0.04 -0.01 -0.10 -0.04 2.40 2.21 2j0sD1 GLN 128 HG3 0.05 -0.02 0.03 -0.04 2.39 2.42 2j0sD1 GLN 128 HE21 0.19 -0.00 -0.02 -0.04 6.97 7.10 2j0sD1 GLN 128 HE22 0.19 0.00 -0.01 -0.04 7.69 7.83 2j0sD1 ALA 129 H -0.16 0.57 -0.08 -0.55 8.40 8.18 2j0sD1 ALA 129 HA -0.12 0.01 0.50 -0.75 4.34 3.98 2j0sD1 ALA 129 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 2j0sD1 ALA 130 H -0.39 0.41 -0.35 -0.55 8.40 7.52 2j0sD1 ALA 130 HA -1.47 0.07 0.42 -0.75 4.34 2.61 2j0sD1 ALA 130 HB3 -0.15 0.03 0.04 -0.04 1.41 1.29 2j0sD1 MET 131 H -0.37 0.38 -0.18 -0.55 8.47 7.75 2j0sD1 MET 131 HA -0.23 -0.00 0.40 -0.75 4.52 3.93 2j0sD1 MET 131 HB2 -0.57 -0.01 -0.00 -0.04 2.15 1.52 2j0sD1 MET 131 HB3 -0.45 0.06 0.16 -0.04 2.03 1.76 2j0sD1 MET 131 HG2 -0.27 0.03 -0.22 -0.04 2.63 2.13 2j0sD1 MET 131 HG3 -0.32 0.09 -0.24 -0.04 2.56 2.06 2j0sD1 MET 131 HE3 -0.19 0.01 -0.01 -0.04 2.10 1.87 2j0sD1 GLU 132 H -0.25 0.65 -0.02 -0.55 8.60 8.43 2j0sD1 GLU 132 HA -0.13 0.06 0.55 -0.75 4.29 4.02 2j0sD1 GLU 132 HB2 -0.12 0.06 0.13 -0.04 2.09 2.12 2j0sD1 GLU 132 HB3 -0.08 -0.02 0.03 -0.04 1.99 1.88 2j0sD1 GLU 132 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.26 2j0sD1 GLU 132 HG3 -0.11 -0.03 0.04 -0.04 2.34 2.20 2j0sD1 GLY 133 H -0.36 0.33 -0.35 -0.55 8.43 7.51 2j0sD1 GLY 133 HA2 -0.07 0.03 0.46 -0.51 4.01 3.92 2j0sD1 GLY 133 HA3 -0.23 0.04 0.29 -0.51 4.01 3.60 2j0sD1 LEU 134 H -0.33 0.39 -0.17 -0.55 8.37 7.72 2j0sD1 LEU 134 HA -0.14 0.16 0.75 -0.75 4.35 4.37 2j0sD1 LEU 134 HB2 -0.38 0.17 0.05 -0.04 1.64 1.44 2j0sD1 LEU 134 HB3 -0.28 -0.11 -0.01 -0.04 1.64 1.20 2j0sD1 LEU 134 HG -0.36 -0.04 -0.19 -0.04 1.64 1.01 2j0sD1 LEU 134 HD13 -1.11 0.02 -0.14 -0.04 0.93 -0.34 2j0sD1 LEU 134 HD23 -0.15 0.01 -0.05 -0.04 0.89 0.66 2j0sD1 ASN 135 H -0.14 0.37 -0.12 -0.55 8.53 8.09 2j0sD1 ASN 135 HA -0.05 -0.10 0.39 -0.75 4.76 4.24 2j0sD1 ASN 135 HB2 -0.10 0.13 0.29 -0.04 2.88 3.16 2j0sD1 ASN 135 HB3 -0.08 0.04 0.22 -0.04 2.79 2.93 2j0sD1 ASN 135 HD21 -0.03 -0.07 0.01 -0.04 7.03 6.90 2j0sD1 ASN 135 HD22 -0.04 0.03 -0.00 -0.04 7.74 7.68 2j0sD1 GLY 136 H -0.03 0.64 0.44 -0.55 8.43 8.94 2j0sD1 GLY 136 HA2 -0.02 -0.04 0.38 -0.51 4.01 3.82 2j0sD1 GLY 136 HA3 -0.02 0.04 0.56 -0.51 4.01 4.08 2j0sD1 GLN 137 H -0.04 0.51 -0.16 -0.55 8.47 8.23 2j0sD1 GLN 137 HA -0.02 0.07 0.53 -0.75 4.36 4.18 2j0sD1 GLN 137 HB2 -0.05 0.03 0.05 -0.04 2.15 2.14 2j0sD1 GLN 137 HB3 -0.03 -0.14 0.14 -0.04 2.02 1.94 2j0sD1 GLN 137 HG2 -0.06 0.05 -0.36 -0.04 2.40 1.99 2j0sD1 GLN 137 HG3 -0.05 0.13 0.13 -0.04 2.39 2.56 2j0sD1 GLN 137 HE21 -0.02 -0.13 -0.01 -0.04 6.97 6.76 2j0sD1 GLN 137 HE22 -0.04 0.34 0.01 -0.04 7.69 7.96 2j0sD1 ASP 138 H -0.02 0.09 0.15 -0.55 8.40 8.07 2j0sD1 ASP 138 HA -0.01 0.26 0.32 -0.75 4.63 4.45 2j0sD1 ASP 138 HB2 -0.02 0.03 0.07 -0.04 2.71 2.75 2j0sD1 ASP 138 HB3 -0.02 -0.08 -0.11 -0.04 2.70 2.45 2j0sD1 LEU 139 H -0.01 0.22 0.13 -0.55 8.37 8.16 2j0sD1 LEU 139 HA -0.01 -0.03 0.43 -0.75 4.35 4.00 2j0sD1 LEU 139 HB2 0.02 0.26 0.39 -0.04 1.64 2.26 2j0sD1 LEU 139 HB3 0.03 0.06 -0.12 -0.04 1.64 1.57 2j0sD1 LEU 139 HG 0.04 -0.07 -0.07 -0.04 1.64 1.50 2j0sD1 LEU 139 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 2j0sD1 LEU 139 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.77 2j0sD1 MET 140 H -0.08 0.14 0.05 -0.55 8.47 8.02 2j0sD1 MET 140 HA -0.03 0.11 0.34 -0.75 4.52 4.18 2j0sD1 MET 140 HB2 -0.26 0.01 0.17 -0.04 2.15 2.03 2j0sD1 MET 140 HB3 -0.08 0.08 0.17 -0.04 2.03 2.16 2j0sD1 MET 140 HG2 0.01 0.06 0.04 -0.04 2.63 2.71 2j0sD1 MET 140 HG3 0.03 -0.06 -0.06 -0.04 2.56 2.43 2j0sD1 MET 140 HE3 0.08 0.03 0.04 -0.04 2.10 2.21 2j0sD1 GLY 141 H -0.04 0.01 0.04 -0.55 8.43 7.89 2j0sD1 GLY 141 HA2 -0.04 0.05 0.32 -0.51 4.01 3.83 2j0sD1 GLY 141 HA3 -0.08 0.20 0.69 -0.51 4.01 4.31 2j0sD1 GLN 142 H -0.04 0.01 -0.21 -0.55 8.47 7.69 2j0sD1 GLN 142 HA -0.01 0.23 0.70 -0.75 4.36 4.52 2j0sD1 GLN 142 HB2 0.01 0.13 0.06 -0.04 2.15 2.31 2j0sD1 GLN 142 HB3 -0.00 -0.03 -0.08 -0.04 2.02 1.87 2j0sD1 GLN 142 HG2 0.00 -0.28 0.01 -0.04 2.40 2.10 2j0sD1 GLN 142 HG3 0.03 0.40 -0.07 -0.04 2.39 2.71 2j0sD1 GLN 142 HE21 0.19 -0.04 -0.05 -0.04 6.97 7.03 2j0sD1 GLN 142 HE22 -0.03 -0.03 -0.15 -0.04 7.69 7.44 2j0sD1 PRO 143 HA -0.00 0.26 0.44 -0.51 4.44 4.63 2j0sD1 PRO 143 HB2 -0.00 0.05 -0.10 -0.04 2.28 2.18 2j0sD1 PRO 143 HB3 -0.01 0.11 -0.02 -0.04 2.02 2.06 2j0sD1 PRO 143 HG2 0.00 -0.00 0.09 -0.04 2.03 2.08 2j0sD1 PRO 143 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2j0sD1 PRO 143 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 2j0sD1 PRO 143 HD3 -0.00 0.12 0.13 -0.04 3.65 3.85 2j0sD1 ILE 144 H 0.00 0.57 0.26 -0.55 8.25 8.53 2j0sD1 ILE 144 HA 0.02 0.26 0.94 -0.75 4.18 4.65 2j0sD1 ILE 144 HB 0.05 -0.01 0.03 -0.04 1.89 1.92 2j0sD1 ILE 144 HG12 0.01 0.16 0.04 -0.04 1.49 1.65 2j0sD1 ILE 144 HG13 -0.00 -0.03 0.00 -0.04 1.21 1.14 2j0sD1 ILE 144 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.73 2j0sD1 ILE 144 HD13 0.07 -0.04 -0.12 -0.04 0.88 0.75 2j0sD1 SER 145 H 0.01 0.44 0.28 -0.55 8.46 8.65 2j0sD1 SER 145 HA -0.01 0.08 0.85 -0.75 4.49 4.66 2j0sD1 SER 145 HB2 0.03 -0.07 0.10 -0.04 3.95 3.97 2j0sD1 SER 145 HB3 0.02 0.02 0.03 -0.04 3.93 3.96 2j0sD1 VAL 146 H -0.03 0.25 0.16 -0.55 8.24 8.07 2j0sD1 VAL 146 HA 0.00 0.20 0.88 -0.75 4.13 4.46 2j0sD1 VAL 146 HB -0.08 0.07 0.10 -0.04 2.12 2.16 2j0sD1 VAL 146 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.76 2j0sD1 VAL 146 HG23 0.07 0.00 -0.40 -0.04 0.95 0.58 2j0sD1 ASP 147 H -0.03 0.45 0.24 -0.55 8.40 8.51 2j0sD1 ASP 147 HA -0.22 0.12 0.80 -0.75 4.63 4.58 2j0sD1 ASP 147 HB2 0.08 0.07 -0.00 -0.04 2.71 2.82 2j0sD1 ASP 147 HB3 0.05 0.07 0.10 -0.04 2.70 2.88 2j0sD1 TRP 148 H -0.05 0.12 0.17 -0.55 7.97 7.66 2j0sD1 TRP 148 HA 0.08 0.12 0.74 -0.75 4.62 4.80 2j0sD1 TRP 148 HB2 0.04 0.02 0.05 -0.04 3.23 3.30 2j0sD1 TRP 148 HB3 0.10 0.01 0.12 -0.04 3.23 3.43 2j0sD1 TRP 148 HD1 0.02 0.01 0.06 -0.04 7.22 7.28 2j0sD1 TRP 148 HE1 -0.03 0.02 0.01 -0.04 10.20 10.16 2j0sD1 TRP 148 HE3 0.15 0.07 0.03 -0.04 7.59 7.80 2j0sD1 TRP 148 HZ2 -0.48 0.00 -0.03 -0.04 7.44 6.89 2j0sD1 TRP 148 HZ3 -0.06 -0.07 -0.14 -0.04 7.13 6.82 2j0sD1 TRP 148 HH2 -1.03 -0.01 -0.05 -0.04 7.19 6.06 2j0sD1 CYS 149 H 0.36 0.34 0.31 -0.55 8.50 8.96 2j0sD1 CYS 149 HA -0.12 0.18 0.80 -0.75 4.58 4.69 2j0sD1 CYS 149 HB2 0.09 -0.04 -0.30 -0.04 2.97 2.68 2j0sD1 CYS 149 HB3 -0.05 -0.04 0.06 -0.04 2.97 2.91 2j0sD1 PHE 150 H 0.25 0.10 0.21 -0.55 8.34 8.36 2j0sD1 PHE 150 HA 0.02 0.22 0.89 -0.75 4.62 5.00 2j0sD1 PHE 150 HB2 0.04 0.07 0.10 -0.04 3.15 3.32 2j0sD1 PHE 150 HB3 0.00 0.08 -0.00 -0.04 3.06 3.10 2j0sD1 PHE 150 HD2 0.02 -0.00 0.01 -0.04 7.28 7.28 2j0sD1 PHE 150 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 2j0sD1 PHE 150 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 2j0sD1 VAL 151 H 0.15 0.28 0.17 -0.55 8.24 8.29 2j0sD1 VAL 151 HA 0.06 0.02 0.84 -0.75 4.13 4.30 2j0sD1 VAL 151 HB 0.04 0.03 0.08 -0.04 2.12 2.23 2j0sD1 VAL 151 HG13 0.08 -0.00 -0.29 -0.04 0.97 0.72 2j0sD1 VAL 151 HG23 0.04 0.05 -0.09 -0.04 0.95 0.90 2j0sD1 ARG 152 H 0.02 0.12 0.04 -0.55 8.46 8.09 2j0sD1 ARG 152 HA 0.01 0.02 0.51 -0.75 4.34 4.13 2j0sD1 GLY 153 H 0.00 0.03 0.13 -0.55 8.43 8.05 2j0sD1 GLY 153 HA2 0.01 0.08 0.47 -0.51 4.01 4.06 2j0sD1 GLY 153 HA3 0.00 0.01 0.35 -0.51 4.01 3.86 2j0sD1 PRO 154 HA 0.00 0.15 0.37 -0.51 4.44 4.46 2j0sD1 PRO 154 HB2 0.00 0.03 0.06 -0.04 2.28 2.32 2j0sD1 PRO 154 HB3 0.00 0.04 0.07 -0.04 2.02 2.10 2j0sD1 PRO 154 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 2j0sD1 PRO 154 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2j0sD1 PRO 154 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 2j0sD1 PRO 154 HD3 0.00 0.15 0.10 -0.04 3.65 3.86