============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 27 1.000 37.464 16.469 38.109 -99.200 -91.000 TYR 33 0.840 33.927 28.132 35.326 -99.200 -91.000 HIS 35 0.900 40.341 28.456 37.221 -99.200 -91.000 TRP 36 1.040 45.607 24.823 31.694 -99.200 -91.000 TRP6 36 1.020 47.174 23.074 31.758 -99.200 -91.000 TRP 47 1.040 43.738 32.214 36.839 -99.200 -91.000 TRP6 47 1.020 42.360 33.614 35.554 -99.200 -91.000 TYR 60 0.840 42.840 32.214 26.503 -99.200 -91.000 PHE 64 1.000 50.476 34.184 30.993 -99.200 -91.000 TYR 80 0.840 44.353 18.228 25.302 -99.200 -91.000 TYR 94 0.840 53.730 26.858 31.707 -99.200 -91.000 TYR 95 0.840 52.196 23.392 39.750 -99.200 -91.000 PHE 99 1.000 37.593 28.023 42.399 -99.200 -91.000 TYR 101 0.840 27.150 23.476 44.368 -99.200 -91.000 TYR 102 0.840 26.876 19.432 41.662 -99.200 -91.000 TYR 106 0.840 33.407 25.415 50.247 -99.200 -91.000 TYR 110 0.840 40.146 17.790 45.152 -99.200 -91.000 TRP 111 1.040 46.388 23.045 43.449 -99.200 -91.000 TRP6 111 1.020 47.222 24.961 42.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j05H1 GLU 1 HA -0.00 -0.08 0.20 -0.75 4.29 3.65 1j05H1 GLU 1 HB2 0.03 0.03 0.02 -0.04 2.09 2.13 1j05H1 GLU 1 HB3 0.02 -0.04 0.03 -0.04 1.99 1.97 1j05H1 GLU 1 HG2 0.02 -0.05 -0.06 -0.04 2.34 2.21 1j05H1 GLU 1 HG3 0.02 0.01 -0.43 -0.04 2.34 1.90 1j05H1 VAL 2 H -0.08 0.06 0.10 -0.55 8.24 7.76 1j05H1 VAL 2 HA 0.03 0.20 0.80 -0.75 4.13 4.40 1j05H1 VAL 2 HB -0.74 -0.03 0.13 -0.04 2.12 1.43 1j05H1 VAL 2 HG13 -0.67 -0.02 -0.17 -0.04 0.97 0.08 1j05H1 VAL 2 HG23 -0.33 0.01 0.02 -0.04 0.95 0.61 1j05H1 GLN 3 H 0.10 0.64 0.37 -0.55 8.47 9.04 1j05H1 GLN 3 HA 0.07 0.17 0.91 -0.75 4.36 4.76 1j05H1 GLN 3 HB2 0.02 -0.05 0.01 -0.04 2.15 2.09 1j05H1 GLN 3 HB3 0.04 -0.03 -0.08 -0.04 2.02 1.90 1j05H1 GLN 3 HG2 0.04 0.16 -0.50 -0.04 2.40 2.05 1j05H1 GLN 3 HG3 0.02 0.17 -0.37 -0.04 2.39 2.17 1j05H1 GLN 3 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.85 1j05H1 GLN 3 HE22 0.01 0.01 -0.08 -0.04 7.69 7.58 1j05H1 LEU 4 H 0.08 0.27 0.07 -0.55 8.37 8.25 1j05H1 LEU 4 HA 0.04 0.28 0.87 -0.75 4.35 4.78 1j05H1 LEU 4 HB2 0.08 0.05 -0.12 -0.04 1.64 1.61 1j05H1 LEU 4 HB3 0.01 -0.08 -0.12 -0.04 1.64 1.41 1j05H1 LEU 4 HG -0.01 -0.01 -0.29 -0.04 1.64 1.28 1j05H1 LEU 4 HD13 0.14 0.05 -0.17 -0.04 0.93 0.91 1j05H1 LEU 4 HD23 0.10 -0.03 -0.52 -0.04 0.89 0.40 1j05H1 GLN 5 H 0.00 0.81 0.24 -0.55 8.47 8.97 1j05H1 GLN 5 HA 0.05 0.13 1.04 -0.75 4.36 4.82 1j05H1 GLN 5 HB2 0.02 0.01 0.00 -0.04 2.15 2.14 1j05H1 GLN 5 HB3 0.01 -0.01 0.19 -0.04 2.02 2.17 1j05H1 GLN 5 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 1j05H1 GLN 5 HG3 0.03 0.04 -0.19 -0.04 2.39 2.23 1j05H1 GLN 5 HE21 0.04 -0.00 0.07 -0.04 6.97 7.04 1j05H1 GLN 5 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 1j05H1 GLN 6 H 0.07 0.11 0.23 -0.55 8.47 8.33 1j05H1 GLN 6 HA 0.08 0.29 0.99 -0.75 4.36 4.97 1j05H1 GLN 6 HB2 0.10 0.02 0.04 -0.04 2.15 2.27 1j05H1 GLN 6 HB3 0.14 0.10 0.06 -0.04 2.02 2.28 1j05H1 GLN 6 HG2 0.06 0.09 0.02 -0.04 2.40 2.53 1j05H1 GLN 6 HG3 0.07 -0.10 -0.04 -0.04 2.39 2.27 1j05H1 GLN 6 HE21 0.28 0.34 0.07 -0.04 6.97 7.62 1j05H1 GLN 6 HE22 0.34 0.09 -0.07 -0.04 7.69 8.01 1j05H1 SER 7 H 0.11 0.31 0.30 -0.55 8.46 8.63 1j05H1 SER 7 HA 0.06 0.07 0.52 -0.75 4.49 4.38 1j05H1 SER 7 HB2 0.06 0.02 0.20 -0.04 3.95 4.19 1j05H1 SER 7 HB3 0.08 -0.01 0.19 -0.04 3.93 4.15 1j05H1 GLY 8 H 0.04 0.05 0.18 -0.55 8.43 8.15 1j05H1 GLY 8 HA2 0.04 0.13 0.33 -0.51 4.01 4.00 1j05H1 GLY 8 HA3 0.03 0.00 0.37 -0.51 4.01 3.91 1j05H1 ALA 9 H 0.03 0.05 0.20 -0.55 8.40 8.13 1j05H1 ALA 9 HA 0.04 0.14 0.43 -0.75 4.34 4.20 1j05H1 ALA 9 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1j05H1 GLU 10 H 0.03 0.70 0.40 -0.55 8.60 9.19 1j05H1 GLU 10 HA 0.02 0.13 0.90 -0.75 4.29 4.59 1j05H1 GLU 10 HB2 0.01 -0.04 0.12 -0.04 2.09 2.15 1j05H1 GLU 10 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 1j05H1 GLU 10 HG2 0.02 0.19 -0.58 -0.04 2.34 1.93 1j05H1 GLU 10 HG3 0.01 -0.00 -0.10 -0.04 2.34 2.20 1j05H1 LEU 11 H 0.01 0.28 0.08 -0.55 8.37 8.19 1j05H1 LEU 11 HA 0.02 0.20 0.81 -0.75 4.35 4.61 1j05H1 LEU 11 HB2 0.01 0.00 -0.07 -0.04 1.64 1.55 1j05H1 LEU 11 HB3 0.01 -0.00 0.21 -0.04 1.64 1.81 1j05H1 LEU 11 HG 0.01 -0.04 -0.04 -0.04 1.64 1.53 1j05H1 LEU 11 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1j05H1 LEU 11 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1j05H1 VAL 12 H 0.01 0.71 0.32 -0.55 8.24 8.73 1j05H1 VAL 12 HA 0.00 0.17 0.92 -0.75 4.13 4.46 1j05H1 VAL 12 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 1j05H1 VAL 12 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.69 1j05H1 VAL 12 HG23 -0.00 0.02 -0.30 -0.04 0.95 0.63 1j05H1 GLU 13 H -0.00 0.14 0.13 -0.55 8.60 8.32 1j05H1 GLU 13 HA 0.00 0.17 0.81 -0.75 4.29 4.52 1j05H1 GLU 13 HB2 -0.00 0.00 0.09 -0.04 2.09 2.13 1j05H1 GLU 13 HB3 -0.00 0.11 0.01 -0.04 1.99 2.06 1j05H1 GLU 13 HG2 0.00 0.11 -0.11 -0.04 2.34 2.30 1j05H1 GLU 13 HG3 0.00 -0.00 -0.09 -0.04 2.34 2.21 1j05H1 PRO 14 HA 0.00 0.24 0.43 -0.51 4.44 4.60 1j05H1 PRO 14 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 1j05H1 PRO 14 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 1j05H1 PRO 14 HG2 0.00 -0.01 0.01 -0.04 2.03 2.00 1j05H1 PRO 14 HG3 0.01 0.06 -0.05 -0.04 2.03 2.01 1j05H1 PRO 14 HD2 0.00 0.04 -0.01 -0.04 3.68 3.68 1j05H1 PRO 14 HD3 0.01 0.05 -0.14 -0.04 3.65 3.52 1j05H1 GLY 15 H -0.00 0.80 0.20 -0.55 8.43 8.88 1j05H1 GLY 15 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1j05H1 GLY 15 HA3 -0.01 0.10 0.54 -0.51 4.01 4.14 1j05H1 ALA 16 H -0.01 0.47 -0.36 -0.55 8.40 7.95 1j05H1 ALA 16 HA -0.02 0.14 0.65 -0.75 4.34 4.36 1j05H1 ALA 16 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.44 1j05H1 SER 17 H -0.03 0.18 0.23 -0.55 8.46 8.29 1j05H1 SER 17 HA -0.05 0.33 1.02 -0.75 4.49 5.03 1j05H1 SER 17 HB2 -0.05 0.00 0.01 -0.04 3.95 3.88 1j05H1 SER 17 HB3 -0.06 0.11 0.08 -0.04 3.93 4.01 1j05H1 VAL 18 H -0.09 0.64 0.36 -0.55 8.24 8.61 1j05H1 VAL 18 HA -0.05 0.13 0.77 -0.75 4.13 4.23 1j05H1 VAL 18 HB -0.06 0.02 -0.00 -0.04 2.12 2.03 1j05H1 VAL 18 HG13 -0.04 -0.01 -0.30 -0.04 0.97 0.59 1j05H1 VAL 18 HG23 -0.15 0.02 -0.11 -0.04 0.95 0.66 1j05H1 LYS 19 H -0.05 0.23 0.09 -0.55 8.42 8.14 1j05H1 LYS 19 HA -0.12 0.23 0.91 -0.75 4.32 4.59 1j05H1 LYS 19 HB2 -0.08 -0.00 -0.11 -0.04 1.87 1.64 1j05H1 LYS 19 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.77 1j05H1 LYS 19 HG2 0.04 0.04 -0.32 -0.04 1.46 1.18 1j05H1 LYS 19 HG3 -0.07 -0.01 -0.17 -0.04 1.46 1.17 1j05H1 LYS 19 HD2 -0.14 -0.00 -0.09 -0.04 1.69 1.41 1j05H1 LYS 19 HD3 -0.19 -0.01 -0.12 -0.04 1.68 1.31 1j05H1 LYS 19 HE2 -0.64 -0.02 -0.18 -0.04 2.99 2.12 1j05H1 LYS 19 HE3 -0.18 0.01 -0.15 -0.04 2.99 2.62 1j05H1 LEU 20 H -0.18 0.82 0.26 -0.55 8.37 8.71 1j05H1 LEU 20 HA 0.03 0.12 0.76 -0.75 4.35 4.51 1j05H1 LEU 20 HB2 -0.30 -0.06 0.06 -0.04 1.64 1.30 1j05H1 LEU 20 HB3 0.05 0.02 0.04 -0.04 1.64 1.72 1j05H1 LEU 20 HG -0.30 0.09 -0.05 -0.04 1.64 1.34 1j05H1 LEU 20 HD13 -0.28 0.00 -0.09 -0.04 0.93 0.53 1j05H1 LEU 20 HD23 -0.06 0.00 -0.24 -0.04 0.89 0.55 1j05H1 SER 21 H 0.13 0.10 0.27 -0.55 8.46 8.42 1j05H1 SER 21 HA 0.02 0.31 1.04 -0.75 4.49 5.11 1j05H1 SER 21 HB2 -0.14 0.02 0.00 -0.04 3.95 3.79 1j05H1 SER 21 HB3 0.22 0.02 -0.10 -0.04 3.93 4.03 1j05H1 CYS 22 H -0.11 0.49 0.20 -0.55 8.50 8.54 1j05H1 CYS 22 HA 0.01 0.13 0.70 -0.75 4.58 4.66 1j05H1 CYS 22 HB2 -0.17 -0.01 -0.17 -0.04 2.97 2.59 1j05H1 CYS 22 HB3 -0.04 0.03 0.09 -0.04 2.97 3.00 1j05H1 THR 23 H -0.02 0.80 0.27 -0.55 8.28 8.78 1j05H1 THR 23 HA -0.10 0.17 1.00 -0.75 4.39 4.71 1j05H1 THR 23 HB -0.03 -0.03 0.20 -0.04 4.32 4.42 1j05H1 THR 23 HG23 -0.05 0.06 -0.07 -0.04 1.22 1.12 1j05H1 ALA 24 H -0.15 0.67 0.47 -0.55 8.40 8.85 1j05H1 ALA 24 HA -0.08 0.28 0.96 -0.75 4.34 4.75 1j05H1 ALA 24 HB3 -0.52 -0.03 0.07 -0.04 1.41 0.89 1j05H1 SER 25 H -0.08 0.62 0.43 -0.55 8.46 8.89 1j05H1 SER 25 HA -0.19 0.10 0.59 -0.75 4.49 4.24 1j05H1 SER 25 HB2 -0.05 -0.02 0.13 -0.04 3.95 3.97 1j05H1 SER 25 HB3 -0.07 0.00 -0.00 -0.04 3.93 3.82 1j05H1 GLY 26 H -0.08 0.13 0.14 -0.55 8.43 8.07 1j05H1 GLY 26 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 1j05H1 GLY 26 HA3 0.06 0.32 0.79 -0.51 4.01 4.67 1j05H1 PHE 27 H -0.26 0.24 -0.22 -0.55 8.34 7.55 1j05H1 PHE 27 HA -0.05 0.10 0.45 -0.75 4.62 4.37 1j05H1 PHE 27 HB2 -0.04 -0.05 -0.05 -0.04 3.15 2.97 1j05H1 PHE 27 HB3 -0.09 0.19 -0.23 -0.04 3.06 2.88 1j05H1 PHE 27 HD2 -0.08 0.09 -0.46 -0.04 7.28 6.78 1j05H1 PHE 27 HE2 -0.08 0.04 -0.19 -0.04 7.38 7.11 1j05H1 PHE 27 HZ -0.08 0.00 -0.16 -0.04 7.32 7.05 1j05H1 ASN 28 H 0.11 0.18 0.06 -0.55 8.53 8.34 1j05H1 ASN 28 HA -0.16 0.17 0.68 -0.75 4.76 4.69 1j05H1 ASN 28 HB2 -0.03 0.09 0.05 -0.04 2.88 2.95 1j05H1 ASN 28 HB3 0.02 -0.03 0.12 -0.04 2.79 2.87 1j05H1 ASN 28 HD21 -0.02 0.04 -0.01 -0.04 7.03 6.99 1j05H1 ASN 28 HD22 -0.03 0.05 -0.01 -0.04 7.74 7.71 1j05H1 ILE 29 H -0.19 0.25 0.14 -0.55 8.25 7.90 1j05H1 ILE 29 HA 0.21 0.12 0.26 -0.75 4.18 4.01 1j05H1 ILE 29 HB 0.03 0.06 -0.00 -0.04 1.89 1.93 1j05H1 ILE 29 HG12 -0.08 0.00 0.04 -0.04 1.49 1.41 1j05H1 ILE 29 HG13 -0.02 -0.03 -0.22 -0.04 1.21 0.89 1j05H1 ILE 29 HG23 -0.16 0.04 -0.05 -0.04 0.93 0.72 1j05H1 ILE 29 HD13 -0.01 -0.00 -0.32 -0.04 0.88 0.51 1j05H1 LYS 30 H -0.00 0.06 -0.42 -0.55 8.42 7.50 1j05H1 LYS 30 HA -0.00 0.01 0.36 -0.75 4.32 3.94 1j05H1 LYS 30 HB2 0.00 0.01 -0.06 -0.04 1.87 1.78 1j05H1 LYS 30 HB3 -0.00 0.03 0.01 -0.04 1.79 1.78 1j05H1 LYS 30 HG2 -0.00 0.07 -0.19 -0.04 1.46 1.30 1j05H1 LYS 30 HG3 -0.01 -0.08 -0.06 -0.04 1.46 1.27 1j05H1 LYS 30 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 1j05H1 LYS 30 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 1j05H1 LYS 30 HE2 -0.00 0.07 -0.00 -0.04 2.99 3.01 1j05H1 LYS 30 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.86 1j05H1 ASP 31 H 0.10 0.57 -0.40 -0.55 8.40 8.11 1j05H1 ASP 31 HA 0.06 0.11 0.63 -0.75 4.63 4.68 1j05H1 ASP 31 HB2 0.18 0.19 0.03 -0.04 2.71 3.07 1j05H1 ASP 31 HB3 0.20 -0.14 0.07 -0.04 2.70 2.78 1j05H1 THR 32 H 0.04 0.53 -0.45 -0.55 8.28 7.85 1j05H1 THR 32 HA -0.02 0.18 1.08 -0.75 4.39 4.88 1j05H1 THR 32 HB 0.08 -0.01 -0.23 -0.04 4.32 4.13 1j05H1 THR 32 HG23 -0.06 -0.04 -0.44 -0.04 1.22 0.64 1j05H1 TYR 33 H -0.12 0.30 0.28 -0.55 8.29 8.20 1j05H1 TYR 33 HA 0.02 0.15 0.79 -0.75 4.56 4.76 1j05H1 TYR 33 HB2 0.25 0.01 0.15 -0.04 3.06 3.42 1j05H1 TYR 33 HB3 -0.13 -0.02 -0.08 -0.04 2.98 2.71 1j05H1 TYR 33 HD2 0.00 0.07 -0.07 -0.04 7.15 7.11 1j05H1 TYR 33 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.75 1j05H1 MET 34 H 0.09 0.64 0.41 -0.55 8.47 9.06 1j05H1 MET 34 HA 0.03 0.12 0.82 -0.75 4.52 4.74 1j05H1 MET 34 HB2 0.05 -0.05 0.20 -0.04 2.15 2.31 1j05H1 MET 34 HB3 -0.09 -0.01 0.01 -0.04 2.03 1.90 1j05H1 MET 34 HG2 0.07 0.24 -0.05 -0.04 2.63 2.84 1j05H1 MET 34 HG3 0.03 -0.08 -0.04 -0.04 2.56 2.43 1j05H1 MET 34 HE3 -0.04 -0.01 -0.11 -0.04 2.10 1.90 1j05H1 HIS 35 H 0.07 0.65 0.30 -0.55 8.41 8.88 1j05H1 HIS 35 HA 0.10 0.18 0.91 -0.75 4.63 5.07 1j05H1 HIS 35 HB2 -0.05 0.16 0.12 -0.04 3.26 3.45 1j05H1 HIS 35 HB3 0.23 -0.02 -0.04 -0.04 3.20 3.32 1j05H1 HIS 35 HD2 0.21 0.18 -0.16 -0.04 6.97 7.16 1j05H1 HIS 35 HE1 0.13 -0.02 -0.13 -0.04 7.75 7.69 1j05H1 TRP 36 H 0.12 0.54 0.41 -0.55 7.97 8.50 1j05H1 TRP 36 HA 0.07 0.41 1.14 -0.75 4.62 5.49 1j05H1 TRP 36 HB2 -0.13 -0.06 0.05 -0.04 3.23 3.05 1j05H1 TRP 36 HB3 0.01 0.01 -0.06 -0.04 3.23 3.14 1j05H1 TRP 36 HD1 -0.06 0.02 -0.25 -0.04 7.22 6.89 1j05H1 TRP 36 HE1 -0.01 0.00 -0.31 -0.04 10.20 9.85 1j05H1 TRP 36 HE3 0.11 0.04 -0.28 -0.04 7.59 7.42 1j05H1 TRP 36 HZ2 -0.04 0.06 -0.56 -0.04 7.44 6.86 1j05H1 TRP 36 HZ3 0.06 0.02 -0.32 -0.04 7.13 6.85 1j05H1 TRP 36 HH2 -0.00 0.01 -0.49 -0.04 7.19 6.66 1j05H1 VAL 37 H 0.39 0.66 0.36 -0.55 8.24 9.10 1j05H1 VAL 37 HA 0.23 0.18 1.04 -0.75 4.13 4.82 1j05H1 VAL 37 HB 0.52 -0.01 0.02 -0.04 2.12 2.62 1j05H1 VAL 37 HG13 0.40 0.01 -0.22 -0.04 0.97 1.11 1j05H1 VAL 37 HG23 0.35 -0.02 -0.29 -0.04 0.95 0.95 1j05H1 LYS 38 H 0.14 0.70 0.37 -0.55 8.42 9.09 1j05H1 LYS 38 HA -0.21 0.20 0.84 -0.75 4.32 4.39 1j05H1 LYS 38 HB2 -0.03 -0.04 -0.03 -0.04 1.87 1.73 1j05H1 LYS 38 HB3 0.08 -0.02 0.08 -0.04 1.79 1.89 1j05H1 LYS 38 HG2 -0.06 -0.04 -0.29 -0.04 1.46 1.02 1j05H1 LYS 38 HG3 -0.55 0.04 -0.13 -0.04 1.46 0.77 1j05H1 LYS 38 HD2 0.29 -0.03 -0.11 -0.04 1.69 1.80 1j05H1 LYS 38 HD3 0.37 -0.05 -0.10 -0.04 1.68 1.85 1j05H1 LYS 38 HE2 0.10 -0.05 -0.10 -0.04 2.99 2.90 1j05H1 LYS 38 HE3 0.10 0.06 -0.17 -0.04 2.99 2.94 1j05H1 GLN 39 H -0.21 0.53 0.21 -0.55 8.47 8.46 1j05H1 GLN 39 HA 0.05 0.38 0.87 -0.75 4.36 4.90 1j05H1 GLN 39 HB2 0.19 -0.07 -0.17 -0.04 2.15 2.05 1j05H1 GLN 39 HB3 0.08 -0.11 0.13 -0.04 2.02 2.08 1j05H1 GLN 39 HG2 0.04 0.02 -0.21 -0.04 2.40 2.22 1j05H1 GLN 39 HG3 0.06 0.22 -0.22 -0.04 2.39 2.41 1j05H1 GLN 39 HE21 -0.01 -0.10 -0.05 -0.04 6.97 6.78 1j05H1 GLN 39 HE22 0.02 0.25 0.07 -0.04 7.69 8.00 1j05H1 ARG 40 H 0.02 0.13 0.02 -0.55 8.46 8.07 1j05H1 ARG 40 HA -0.03 0.17 0.83 -0.75 4.34 4.56 1j05H1 ARG 40 HB2 0.03 -0.10 0.06 -0.04 1.90 1.84 1j05H1 ARG 40 HB3 0.02 0.07 0.10 -0.04 1.80 1.94 1j05H1 ARG 40 HG2 0.01 0.30 0.04 -0.04 1.67 1.98 1j05H1 ARG 40 HG3 0.03 -0.14 -0.02 -0.04 1.67 1.49 1j05H1 ARG 40 HD2 0.06 0.05 0.03 -0.04 3.22 3.32 1j05H1 ARG 40 HD3 0.04 -0.09 0.01 -0.04 3.22 3.14 1j05H1 PRO 41 HA 0.01 0.00 0.42 -0.51 4.44 4.36 1j05H1 PRO 41 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 1j05H1 PRO 41 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 1j05H1 PRO 41 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1j05H1 PRO 41 HG3 0.01 0.00 0.04 -0.04 2.03 2.04 1j05H1 PRO 41 HD2 0.01 0.16 0.21 -0.04 3.68 4.02 1j05H1 PRO 41 HD3 -0.00 0.15 0.15 -0.04 3.65 3.90 1j05H1 GLU 42 H 0.01 0.12 0.19 -0.55 8.60 8.38 1j05H1 GLU 42 HA 0.01 -0.02 0.35 -0.75 4.29 3.87 1j05H1 GLU 42 HB2 0.01 0.08 -0.59 -0.04 2.09 1.55 1j05H1 GLU 42 HB3 0.01 0.01 0.17 -0.04 1.99 2.14 1j05H1 GLU 42 HG2 0.01 -0.01 0.07 -0.04 2.34 2.36 1j05H1 GLU 42 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.21 1j05H1 GLN 43 H 0.02 0.47 -0.31 -0.55 8.47 8.10 1j05H1 GLN 43 HA 0.02 0.20 1.01 -0.75 4.36 4.84 1j05H1 GLN 43 HB2 0.03 0.07 -0.10 -0.04 2.15 2.10 1j05H1 GLN 43 HB3 0.04 -0.17 0.12 -0.04 2.02 1.96 1j05H1 GLN 43 HG2 0.02 0.00 -0.08 -0.04 2.40 2.31 1j05H1 GLN 43 HG3 0.02 0.15 -0.30 -0.04 2.39 2.22 1j05H1 GLN 43 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 1j05H1 GLN 43 HE22 0.02 0.08 -0.06 -0.04 7.69 7.69 1j05H1 GLY 44 H 0.04 0.06 0.11 -0.55 8.43 8.09 1j05H1 GLY 44 HA2 0.03 0.11 0.48 -0.51 4.01 4.12 1j05H1 GLY 44 HA3 0.04 0.01 0.34 -0.51 4.01 3.89 1j05H1 LEU 45 H 0.06 0.09 0.17 -0.55 8.37 8.15 1j05H1 LEU 45 HA 0.13 0.29 0.67 -0.75 4.35 4.68 1j05H1 LEU 45 HB2 0.09 -0.04 0.11 -0.04 1.64 1.76 1j05H1 LEU 45 HB3 0.18 -0.01 -0.04 -0.04 1.64 1.74 1j05H1 LEU 45 HG 0.00 -0.06 -0.02 -0.04 1.64 1.53 1j05H1 LEU 45 HD13 -0.10 -0.00 -0.04 -0.04 0.93 0.75 1j05H1 LEU 45 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 1j05H1 GLU 46 H 0.19 0.56 0.33 -0.55 8.60 9.12 1j05H1 GLU 46 HA 0.22 0.13 0.96 -0.75 4.29 4.85 1j05H1 GLU 46 HB2 0.18 0.03 -0.12 -0.04 2.09 2.14 1j05H1 GLU 46 HB3 0.20 -0.04 0.12 -0.04 1.99 2.22 1j05H1 GLU 46 HG2 0.39 0.09 -0.29 -0.04 2.34 2.49 1j05H1 GLU 46 HG3 0.27 -0.03 0.05 -0.04 2.34 2.59 1j05H1 TRP 47 H 0.42 0.14 0.13 -0.55 7.97 8.12 1j05H1 TRP 47 HA 0.15 0.11 0.68 -0.75 4.62 4.80 1j05H1 TRP 47 HB2 0.13 0.01 0.09 -0.04 3.23 3.41 1j05H1 TRP 47 HB3 0.14 -0.01 0.11 -0.04 3.23 3.43 1j05H1 TRP 47 HD1 0.15 0.02 -0.03 -0.04 7.22 7.32 1j05H1 TRP 47 HE1 0.77 0.02 -0.08 -0.04 10.20 10.87 1j05H1 TRP 47 HE3 0.12 -0.01 -0.14 -0.04 7.59 7.51 1j05H1 TRP 47 HZ2 0.05 0.01 -0.20 -0.04 7.44 7.26 1j05H1 TRP 47 HZ3 0.07 -0.00 -0.17 -0.04 7.13 6.99 1j05H1 TRP 47 HH2 -0.00 -0.01 -0.14 -0.04 7.19 7.00 1j05H1 ILE 48 H -0.33 0.65 0.48 -0.55 8.25 8.50 1j05H1 ILE 48 HA -0.41 0.11 0.89 -0.75 4.18 4.01 1j05H1 ILE 48 HB -0.25 0.08 0.08 -0.04 1.89 1.76 1j05H1 ILE 48 HG12 -1.67 -0.00 -0.08 -0.04 1.49 -0.30 1j05H1 ILE 48 HG13 -0.36 0.01 -0.15 -0.04 1.21 0.68 1j05H1 ILE 48 HG23 -0.42 -0.01 -0.16 -0.04 0.93 0.30 1j05H1 ILE 48 HD13 -0.02 -0.01 -0.23 -0.04 0.88 0.58 1j05H1 GLY 49 H -1.06 0.30 0.35 -0.55 8.43 7.47 1j05H1 GLY 49 HA2 -2.08 -0.03 0.29 -0.51 4.01 1.68 1j05H1 GLY 49 HA3 -0.67 0.31 0.75 -0.51 4.01 3.89 1j05H1 ARG 50 H -0.34 0.49 0.41 -0.55 8.46 8.46 1j05H1 ARG 50 HA -0.08 0.28 0.95 -0.75 4.34 4.73 1j05H1 ARG 50 HB2 -0.41 0.04 -0.14 -0.04 1.90 1.35 1j05H1 ARG 50 HB3 -0.49 0.01 -0.30 -0.04 1.80 0.98 1j05H1 ARG 50 HG2 0.12 0.01 -0.16 -0.04 1.67 1.60 1j05H1 ARG 50 HG3 0.01 -0.09 0.01 -0.04 1.67 1.56 1j05H1 ARG 50 HD2 -0.02 -0.01 -0.50 -0.04 3.22 2.65 1j05H1 ARG 50 HD3 -0.10 0.02 -0.26 -0.04 3.22 2.84 1j05H1 ILE 51 H 0.02 0.57 0.33 -0.55 8.25 8.62 1j05H1 ILE 51 HA 0.01 0.30 0.87 -0.75 4.18 4.61 1j05H1 ILE 51 HB 0.05 0.05 -0.20 -0.04 1.89 1.74 1j05H1 ILE 51 HG12 0.06 -0.13 -0.58 -0.04 1.49 0.80 1j05H1 ILE 51 HG13 0.04 0.08 -0.54 -0.04 1.21 0.76 1j05H1 ILE 51 HG23 0.12 0.02 -0.14 -0.04 0.93 0.88 1j05H1 ILE 51 HD13 0.08 0.05 -0.25 -0.04 0.88 0.71 1j05H1 ASP 52 H 0.10 0.72 0.12 -0.55 8.40 8.78 1j05H1 ASP 52 HA 0.01 0.21 0.76 -0.75 4.63 4.86 1j05H1 ASP 52 HB2 0.30 0.09 0.09 -0.04 2.71 3.16 1j05H1 ASP 52 HB3 0.09 -0.10 0.26 -0.04 2.70 2.91 1j05H1 PRO 52 HA 0.04 0.05 0.28 -0.51 4.44 4.30 1j05H1 PRO 52 HB2 0.01 -0.03 -0.34 -0.04 2.28 1.88 1j05H1 PRO 52 HB3 0.03 -0.05 -0.11 -0.04 2.02 1.85 1j05H1 PRO 52 HG2 0.03 0.27 -0.07 -0.04 2.03 2.22 1j05H1 PRO 52 HG3 0.05 -0.02 -0.06 -0.04 2.03 1.96 1j05H1 PRO 52 HD2 -0.03 0.20 0.13 -0.04 3.68 3.94 1j05H1 PRO 52 HD3 0.03 0.30 0.18 -0.04 3.65 4.13 1j05H1 ALA 53 H -0.02 0.13 -0.44 -0.55 8.40 7.52 1j05H1 ALA 53 HA -0.00 0.05 0.44 -0.75 4.34 4.07 1j05H1 ALA 53 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 1j05H1 ASN 54 H 0.02 0.18 -0.17 -0.55 8.53 8.01 1j05H1 ASN 54 HA 0.02 0.27 0.92 -0.75 4.76 5.22 1j05H1 ASN 54 HB2 0.02 0.02 0.13 -0.04 2.88 3.01 1j05H1 ASN 54 HB3 0.01 0.06 -0.14 -0.04 2.79 2.68 1j05H1 ASN 54 HD21 0.05 0.00 -0.01 -0.04 7.03 7.03 1j05H1 ASN 54 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 1j05H1 GLY 55 H 0.03 0.38 0.16 -0.55 8.43 8.46 1j05H1 GLY 55 HA2 0.05 -0.02 0.25 -0.51 4.01 3.77 1j05H1 GLY 55 HA3 0.04 0.12 0.48 -0.51 4.01 4.14 1j05H1 ASN 56 H 0.04 0.00 -0.17 -0.55 8.53 7.86 1j05H1 ASN 56 HA 0.04 0.13 0.50 -0.75 4.76 4.67 1j05H1 ASN 56 HB2 0.07 -0.11 0.13 -0.04 2.88 2.93 1j05H1 ASN 56 HB3 0.04 0.09 -0.02 -0.04 2.79 2.86 1j05H1 ASN 56 HD21 0.04 0.03 -0.01 -0.04 7.03 7.04 1j05H1 ASN 56 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.72 1j05H1 SER 57 H 0.01 0.18 0.30 -0.55 8.46 8.41 1j05H1 SER 57 HA -0.10 0.26 1.27 -0.75 4.49 5.16 1j05H1 SER 57 HB2 -0.10 -0.05 0.11 -0.04 3.95 3.87 1j05H1 SER 57 HB3 -0.68 0.02 0.07 -0.04 3.93 3.29 1j05H1 LYS 58 H -0.29 0.54 0.38 -0.55 8.42 8.49 1j05H1 LYS 58 HA -0.10 0.19 0.86 -0.75 4.32 4.52 1j05H1 LYS 58 HB2 0.06 -0.08 0.07 -0.04 1.87 1.87 1j05H1 LYS 58 HB3 0.11 0.03 -0.02 -0.04 1.79 1.86 1j05H1 LYS 58 HG2 0.03 0.07 -0.01 -0.04 1.46 1.50 1j05H1 LYS 58 HG3 -0.01 -0.03 -0.26 -0.04 1.46 1.13 1j05H1 LYS 58 HD2 0.10 -0.03 -0.08 -0.04 1.69 1.64 1j05H1 LYS 58 HD3 0.12 0.01 -0.05 -0.04 1.68 1.72 1j05H1 LYS 58 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1j05H1 LYS 58 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.82 1j05H1 TYR 59 H 0.08 0.25 0.14 -0.55 8.29 8.21 1j05H1 TYR 59 HA -0.17 0.24 1.09 -0.75 4.56 4.97 1j05H1 TYR 59 HB2 0.02 -0.04 -0.00 -0.04 3.06 3.00 1j05H1 TYR 59 HB3 0.02 0.09 -0.08 -0.04 2.98 2.97 1j05H1 TYR 59 HD2 -0.04 0.01 -0.11 -0.04 7.15 6.97 1j05H1 TYR 59 HE2 -0.05 -0.05 -0.14 -0.04 6.85 6.57 1j05H1 VAL 60 H 0.01 0.59 0.23 -0.55 8.24 8.53 1j05H1 VAL 60 HA 0.23 0.09 0.58 -0.75 4.13 4.27 1j05H1 VAL 60 HB 0.35 0.11 0.20 -0.04 2.12 2.74 1j05H1 VAL 60 HG13 0.20 -0.08 -0.01 -0.04 0.97 1.04 1j05H1 VAL 60 HG23 0.46 0.01 0.01 -0.04 0.95 1.38 1j05H1 PRO 61 HA 0.07 0.09 0.45 -0.51 4.44 4.54 1j05H1 PRO 61 HB2 0.04 -0.00 0.10 -0.04 2.28 2.38 1j05H1 PRO 61 HB3 0.04 0.05 0.11 -0.04 2.02 2.17 1j05H1 PRO 61 HG2 0.07 0.04 0.12 -0.04 2.03 2.22 1j05H1 PRO 61 HG3 0.08 0.07 0.14 -0.04 2.03 2.29 1j05H1 PRO 61 HD2 0.13 0.07 0.25 -0.04 3.68 4.09 1j05H1 PRO 61 HD3 0.15 0.17 0.29 -0.04 3.65 4.22 1j05H1 LYS 62 H 0.01 0.09 -0.22 -0.55 8.42 7.75 1j05H1 LYS 62 HA -0.11 0.12 0.27 -0.75 4.32 3.85 1j05H1 LYS 62 HB2 -0.23 0.03 0.11 -0.04 1.87 1.73 1j05H1 LYS 62 HB3 -0.11 -0.03 0.09 -0.04 1.79 1.69 1j05H1 LYS 62 HG2 -0.16 -0.02 -0.01 -0.04 1.46 1.23 1j05H1 LYS 62 HG3 -0.84 0.05 -0.20 -0.04 1.46 0.42 1j05H1 LYS 62 HD2 -1.02 0.02 -0.12 -0.04 1.69 0.53 1j05H1 LYS 62 HD3 -0.34 -0.00 -0.02 -0.04 1.68 1.27 1j05H1 LYS 62 HE2 -0.07 0.02 -0.05 -0.04 2.99 2.85 1j05H1 LYS 62 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.83 1j05H1 PHE 63 H 0.10 0.42 -0.44 -0.55 8.34 7.88 1j05H1 PHE 63 HA -0.01 0.17 0.80 -0.75 4.62 4.82 1j05H1 PHE 63 HB2 0.03 0.14 0.08 -0.04 3.15 3.36 1j05H1 PHE 63 HB3 -0.01 -0.11 0.12 -0.04 3.06 3.02 1j05H1 PHE 63 HD2 0.03 -0.00 0.02 -0.04 7.28 7.29 1j05H1 PHE 63 HE2 0.09 0.04 -0.10 -0.04 7.38 7.37 1j05H1 PHE 63 HZ 0.08 0.00 -0.11 -0.04 7.32 7.26 1j05H1 GLN 64 H 0.03 0.48 -0.12 -0.55 8.47 8.31 1j05H1 GLN 64 HA -0.20 0.02 0.53 -0.75 4.36 3.96 1j05H1 GLN 64 HB2 -0.01 0.15 0.20 -0.04 2.15 2.46 1j05H1 GLN 64 HB3 -0.05 -0.04 0.04 -0.04 2.02 1.93 1j05H1 GLN 64 HG2 0.03 -0.05 0.01 -0.04 2.40 2.35 1j05H1 GLN 64 HG3 0.10 0.09 -0.13 -0.04 2.39 2.42 1j05H1 GLN 64 HE21 0.10 -0.08 0.02 -0.04 6.97 6.97 1j05H1 GLN 64 HE22 0.16 0.34 -0.10 -0.04 7.69 8.05 1j05H1 GLY 65 H -0.22 0.21 0.18 -0.55 8.43 8.05 1j05H1 GLY 65 HA2 -0.10 -0.02 0.31 -0.51 4.01 3.69 1j05H1 GLY 65 HA3 -0.07 0.12 0.48 -0.51 4.01 4.03 1j05H1 LYS 66 H -0.05 0.29 -0.80 -0.55 8.42 7.30 1j05H1 LYS 66 HA -0.03 0.09 0.69 -0.75 4.32 4.31 1j05H1 LYS 66 HB2 0.01 0.03 -0.02 -0.04 1.87 1.84 1j05H1 LYS 66 HB3 0.09 0.08 0.09 -0.04 1.79 2.00 1j05H1 LYS 66 HG2 0.17 -0.01 -0.04 -0.04 1.46 1.55 1j05H1 LYS 66 HG3 0.13 -0.03 -0.25 -0.04 1.46 1.27 1j05H1 LYS 66 HD2 0.05 -0.09 -0.07 -0.04 1.69 1.54 1j05H1 LYS 66 HD3 0.00 0.00 0.08 -0.04 1.68 1.72 1j05H1 LYS 66 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1j05H1 LYS 66 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.88 1j05H1 ALA 67 H -0.05 0.55 0.22 -0.55 8.40 8.58 1j05H1 ALA 67 HA -0.13 0.37 0.90 -0.75 4.34 4.73 1j05H1 ALA 67 HB3 -0.05 -0.02 -0.01 -0.04 1.41 1.29 1j05H1 THR 68 H -0.14 0.59 0.28 -0.55 8.28 8.45 1j05H1 THR 68 HA -0.07 0.13 0.77 -0.75 4.39 4.46 1j05H1 THR 68 HB -0.08 -0.09 0.07 -0.04 4.32 4.18 1j05H1 THR 68 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.06 1j05H1 ILE 69 H 0.36 0.20 0.06 -0.55 8.25 8.32 1j05H1 ILE 69 HA -0.04 0.35 1.08 -0.75 4.18 4.82 1j05H1 ILE 69 HB 0.01 -0.02 -0.01 -0.04 1.89 1.82 1j05H1 ILE 69 HG12 -0.26 0.04 -0.12 -0.04 1.49 1.11 1j05H1 ILE 69 HG13 0.08 -0.11 -0.30 -0.04 1.21 0.85 1j05H1 ILE 69 HG23 0.24 0.03 -0.16 -0.04 0.93 1.00 1j05H1 ILE 69 HD13 -0.05 0.02 -0.27 -0.04 0.88 0.53 1j05H1 THR 70 H 0.15 0.48 0.30 -0.55 8.28 8.67 1j05H1 THR 70 HA 0.10 0.24 0.91 -0.75 4.39 4.88 1j05H1 THR 70 HB 0.08 -0.01 0.09 -0.04 4.32 4.44 1j05H1 THR 70 HG23 0.03 0.01 -0.29 -0.04 1.22 0.93 1j05H1 ALA 71 H 0.12 0.31 0.21 -0.55 8.40 8.50 1j05H1 ALA 71 HA 0.21 0.21 0.84 -0.75 4.34 4.85 1j05H1 ALA 71 HB3 0.09 0.01 -0.08 -0.04 1.41 1.39 1j05H1 ASP 72 H 0.13 0.83 0.20 -0.55 8.40 9.02 1j05H1 ASP 72 HA 0.08 0.14 0.81 -0.75 4.63 4.91 1j05H1 ASP 72 HB2 0.19 0.10 -0.04 -0.04 2.71 2.92 1j05H1 ASP 72 HB3 0.23 0.03 0.15 -0.04 2.70 3.08 1j05H1 THR 73 H 0.03 0.28 0.07 -0.55 8.28 8.11 1j05H1 THR 73 HA -0.01 0.05 0.60 -0.75 4.39 4.29 1j05H1 THR 73 HB -0.01 -0.00 0.06 -0.04 4.32 4.33 1j05H1 THR 73 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1j05H1 SER 74 H 0.02 0.09 -0.11 -0.55 8.46 7.91 1j05H1 SER 74 HA -0.01 0.12 0.38 -0.75 4.49 4.23 1j05H1 SER 74 HB2 0.00 0.06 0.08 -0.04 3.95 4.05 1j05H1 SER 74 HB3 0.01 0.01 0.10 -0.04 3.93 4.00 1j05H1 SER 75 H 0.02 0.08 -0.40 -0.55 8.46 7.62 1j05H1 SER 75 HA -0.01 0.29 1.01 -0.75 4.49 5.02 1j05H1 SER 75 HB2 0.02 0.04 0.13 -0.04 3.95 4.09 1j05H1 SER 75 HB3 0.03 -0.03 -0.04 -0.04 3.93 3.86 1j05H1 ASN 76 H -0.03 0.30 -0.27 -0.55 8.53 7.98 1j05H1 ASN 76 HA -0.08 -0.11 0.41 -0.75 4.76 4.23 1j05H1 ASN 76 HB2 -0.10 0.01 -0.16 -0.04 2.88 2.59 1j05H1 ASN 76 HB3 -0.14 0.21 0.34 -0.04 2.79 3.15 1j05H1 ASN 76 HD21 -0.49 0.42 0.21 -0.04 7.03 7.12 1j05H1 ASN 76 HD22 -0.31 0.46 0.04 -0.04 7.74 7.89 1j05H1 THR 77 H -0.03 0.40 0.01 -0.55 8.28 8.12 1j05H1 THR 77 HA -0.14 0.30 1.17 -0.75 4.39 4.97 1j05H1 THR 77 HB -0.08 -0.13 -0.01 -0.04 4.32 4.06 1j05H1 THR 77 HG23 -0.60 -0.01 -0.24 -0.04 1.22 0.33 1j05H1 ALA 78 H -0.13 0.67 0.39 -0.55 8.40 8.78 1j05H1 ALA 78 HA 0.05 0.14 1.06 -0.75 4.34 4.83 1j05H1 ALA 78 HB3 0.12 0.01 0.07 -0.04 1.41 1.57 1j05H1 TYR 79 H 0.31 0.75 0.34 -0.55 8.29 9.14 1j05H1 TYR 79 HA 0.20 0.33 1.10 -0.75 4.56 5.44 1j05H1 TYR 79 HB2 0.01 -0.11 -0.08 -0.04 3.06 2.84 1j05H1 TYR 79 HB3 -0.05 0.04 -0.12 -0.04 2.98 2.82 1j05H1 TYR 79 HD2 0.04 0.03 -0.37 -0.04 7.15 6.81 1j05H1 TYR 79 HE2 0.03 -0.02 -0.19 -0.04 6.85 6.63 1j05H1 LEU 80 H -0.33 0.63 0.23 -0.55 8.37 8.36 1j05H1 LEU 80 HA -0.57 0.23 0.88 -0.75 4.35 4.14 1j05H1 LEU 80 HB2 -2.94 0.00 -0.11 -0.04 1.64 -1.45 1j05H1 LEU 80 HB3 -1.51 -0.05 0.07 -0.04 1.64 0.11 1j05H1 LEU 80 HG -0.64 0.02 -0.41 -0.04 1.64 0.57 1j05H1 LEU 80 HD13 -0.50 0.01 -0.14 -0.04 0.93 0.26 1j05H1 LEU 80 HD23 -0.62 -0.01 -0.16 -0.04 0.89 0.06 1j05H1 GLN 81 H -0.22 0.74 0.29 -0.55 8.47 8.73 1j05H1 GLN 81 HA -0.18 0.25 1.13 -0.75 4.36 4.79 1j05H1 GLN 81 HB2 -0.11 -0.06 0.04 -0.04 2.15 1.97 1j05H1 GLN 81 HB3 -0.11 -0.02 0.13 -0.04 2.02 1.98 1j05H1 GLN 81 HG2 -0.10 0.02 -0.33 -0.04 2.40 1.94 1j05H1 GLN 81 HG3 -0.10 0.08 -0.03 -0.04 2.39 2.30 1j05H1 GLN 81 HE21 -0.07 -0.01 -0.10 -0.04 6.97 6.75 1j05H1 GLN 81 HE22 -0.08 0.00 -0.12 -0.04 7.69 7.45 1j05H1 LEU 82 H -0.02 0.51 -0.18 -0.55 8.37 8.14 1j05H1 LEU 82 HA 0.00 0.10 0.12 -0.75 4.35 3.82 1j05H1 LEU 82 HB2 -0.01 -0.07 -0.08 -0.04 1.64 1.44 1j05H1 LEU 82 HB3 0.01 -0.01 -0.24 -0.04 1.64 1.36 1j05H1 LEU 82 HG -0.03 0.13 -0.28 -0.04 1.64 1.41 1j05H1 LEU 82 HD13 -0.03 -0.05 -0.44 -0.04 0.93 0.38 1j05H1 LEU 82 HD23 -0.01 -0.00 -0.20 -0.04 0.89 0.63 1j05H1 THR 82 H -0.06 0.49 0.24 -0.55 8.28 8.40 1j05H1 THR 82 HA -0.05 0.10 0.94 -0.75 4.39 4.63 1j05H1 THR 82 HB -0.04 -0.06 0.07 -0.04 4.32 4.25 1j05H1 THR 82 HG23 -0.06 -0.02 -0.18 -0.04 1.22 0.93 1j05H1 SER 82 H -0.03 0.15 0.02 -0.55 8.46 8.06 1j05H1 SER 82 HA -0.02 0.05 0.32 -0.75 4.49 4.09 1j05H1 SER 82 HB2 -0.02 0.11 -0.07 -0.04 3.95 3.93 1j05H1 SER 82 HB3 -0.01 -0.04 0.14 -0.04 3.93 3.97 1j05H1 LEU 82 H -0.02 0.51 -0.18 -0.55 8.37 8.14 1j05H1 LEU 82 HA 0.00 0.10 0.12 -0.75 4.35 3.82 1j05H1 LEU 82 HB2 -0.01 -0.07 -0.08 -0.04 1.64 1.44 1j05H1 LEU 82 HB3 0.01 -0.01 -0.24 -0.04 1.64 1.36 1j05H1 LEU 82 HG -0.03 0.13 -0.28 -0.04 1.64 1.41 1j05H1 LEU 82 HD13 -0.03 -0.05 -0.44 -0.04 0.93 0.38 1j05H1 LEU 82 HD23 -0.01 -0.00 -0.20 -0.04 0.89 0.63 1j05H1 THR 83 H 0.02 0.17 0.18 -0.55 8.28 8.11 1j05H1 THR 83 HA 0.01 0.17 0.81 -0.75 4.39 4.63 1j05H1 THR 83 HB 0.01 -0.05 0.21 -0.04 4.32 4.45 1j05H1 THR 83 HG23 0.00 0.09 -0.04 -0.04 1.22 1.22 1j05H1 SER 84 H 0.02 0.20 0.18 -0.55 8.46 8.31 1j05H1 SER 84 HA 0.03 0.14 0.48 -0.75 4.49 4.39 1j05H1 SER 84 HB2 0.02 0.05 0.17 -0.04 3.95 4.15 1j05H1 SER 84 HB3 0.02 0.03 0.18 -0.04 3.93 4.12 1j05H1 GLU 85 H 0.03 0.01 -0.31 -0.55 8.60 7.79 1j05H1 GLU 85 HA 0.04 0.15 0.47 -0.75 4.29 4.19 1j05H1 GLU 85 HB2 0.03 0.02 -0.06 -0.04 2.09 2.04 1j05H1 GLU 85 HB3 0.03 0.06 0.08 -0.04 1.99 2.12 1j05H1 GLU 85 HG2 0.02 -0.17 0.05 -0.04 2.34 2.20 1j05H1 GLU 85 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 1j05H1 ASP 86 H 0.06 0.32 -0.57 -0.55 8.40 7.67 1j05H1 ASP 86 HA 0.19 0.13 0.45 -0.75 4.63 4.64 1j05H1 ASP 86 HB2 0.07 0.19 0.03 -0.04 2.71 2.95 1j05H1 ASP 86 HB3 0.11 -0.01 -0.04 -0.04 2.70 2.73 1j05H1 THR 87 H 0.07 0.21 -0.31 -0.55 8.28 7.70 1j05H1 THR 87 HA 0.09 0.18 0.58 -0.75 4.39 4.48 1j05H1 THR 87 HB 0.04 0.14 0.25 -0.04 4.32 4.71 1j05H1 THR 87 HG23 0.03 -0.01 0.08 -0.04 1.22 1.28 1j05H1 ALA 88 H 0.08 0.51 0.47 -0.55 8.40 8.92 1j05H1 ALA 88 HA -0.06 0.05 0.60 -0.75 4.34 4.18 1j05H1 ALA 88 HB3 -0.31 0.04 -0.35 -0.04 1.41 0.75 1j05H1 VAL 89 H -0.14 0.62 0.29 -0.55 8.24 8.45 1j05H1 VAL 89 HA -0.07 0.22 0.93 -0.75 4.13 4.46 1j05H1 VAL 89 HB -0.16 0.03 0.10 -0.04 2.12 2.05 1j05H1 VAL 89 HG13 -0.50 -0.01 -0.27 -0.04 0.97 0.15 1j05H1 VAL 89 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 1j05H1 TYR 90 H 0.08 0.56 0.29 -0.55 8.29 8.66 1j05H1 TYR 90 HA 0.09 0.30 1.06 -0.75 4.56 5.26 1j05H1 TYR 90 HB2 0.11 -0.02 0.11 -0.04 3.06 3.22 1j05H1 TYR 90 HB3 0.28 -0.02 -0.06 -0.04 2.98 3.14 1j05H1 TYR 90 HD2 0.01 0.06 -0.13 -0.04 7.15 7.05 1j05H1 TYR 90 HE2 -0.03 0.05 -0.08 -0.04 6.85 6.75 1j05H1 TYR 91 H 0.41 0.81 0.37 -0.55 8.29 9.33 1j05H1 TYR 91 HA 0.22 0.07 0.96 -0.75 4.56 5.05 1j05H1 TYR 91 HB2 0.44 -0.03 0.02 -0.04 3.06 3.45 1j05H1 TYR 91 HB3 0.47 0.10 -0.08 -0.04 2.98 3.42 1j05H1 TYR 91 HD2 0.23 0.05 -0.22 -0.04 7.15 7.17 1j05H1 TYR 91 HE2 0.04 0.09 -0.24 -0.04 6.85 6.70 1j05H1 CYS 92 H -0.06 0.06 0.18 -0.55 8.50 8.13 1j05H1 CYS 92 HA -0.69 0.49 1.11 -0.75 4.58 4.73 1j05H1 CYS 92 HB2 -0.87 0.04 0.01 -0.04 2.97 2.11 1j05H1 CYS 92 HB3 -1.95 -0.00 -0.06 -0.04 2.97 0.91 1j05H1 ALA 93 H -0.38 0.46 0.21 -0.55 8.40 8.15 1j05H1 ALA 93 HA -0.40 0.22 0.78 -0.75 4.34 4.18 1j05H1 ALA 93 HB3 -1.09 -0.00 -0.06 -0.04 1.41 0.21 1j05H1 PRO 94 HA 0.07 0.31 0.84 -0.51 4.44 5.15 1j05H1 PRO 94 HB2 -0.19 -0.03 -0.19 -0.04 2.28 1.83 1j05H1 PRO 94 HB3 0.02 0.01 -0.06 -0.04 2.02 1.95 1j05H1 PRO 94 HG2 -0.18 -0.02 -0.01 -0.04 2.03 1.79 1j05H1 PRO 94 HG3 -0.30 0.03 -0.11 -0.04 2.03 1.61 1j05H1 PRO 94 HD2 -0.18 0.45 0.20 -0.04 3.68 4.11 1j05H1 PRO 94 HD3 -0.08 0.05 -0.04 -0.04 3.65 3.54 1j05H1 PHE 95 H 0.27 0.58 0.21 -0.55 8.34 8.85 1j05H1 PHE 95 HA -0.04 0.25 0.82 -0.75 4.62 4.90 1j05H1 PHE 95 HB2 -0.01 -0.01 -0.20 -0.04 3.15 2.90 1j05H1 PHE 95 HB3 0.28 -0.10 0.09 -0.04 3.06 3.29 1j05H1 PHE 95 HD2 -0.28 0.06 -0.05 -0.04 7.28 6.97 1j05H1 PHE 95 HE2 -0.13 -0.01 -0.39 -0.04 7.38 6.81 1j05H1 PHE 95 HZ -0.06 0.12 -0.22 -0.04 7.32 7.11 1j05H1 GLY 96 H 0.21 0.59 0.13 -0.55 8.43 8.83 1j05H1 GLY 96 HA2 0.11 0.04 0.49 -0.51 4.01 4.13 1j05H1 GLY 96 HA3 0.06 0.25 0.51 -0.51 4.01 4.33 1j05H1 TYR 97 H 0.08 0.20 0.17 -0.55 8.29 8.19 1j05H1 TYR 97 HA -0.19 0.07 0.33 -0.75 4.56 4.01 1j05H1 TYR 97 HB2 -0.22 0.03 0.17 -0.04 3.06 2.99 1j05H1 TYR 97 HB3 -0.50 -0.02 0.14 -0.04 2.98 2.56 1j05H1 TYR 97 HD2 -1.09 0.00 -0.06 -0.04 7.15 5.96 1j05H1 TYR 97 HE2 -0.20 0.01 -0.02 -0.04 6.85 6.60 1j05H1 TYR 98 H 0.10 0.13 -0.15 -0.55 8.29 7.82 1j05H1 TYR 98 HA -0.09 0.19 0.51 -0.75 4.56 4.42 1j05H1 TYR 98 HB2 0.05 -0.02 0.03 -0.04 3.06 3.09 1j05H1 TYR 98 HB3 0.03 0.04 0.13 -0.04 2.98 3.14 1j05H1 TYR 98 HD2 0.08 0.03 0.02 -0.04 7.15 7.24 1j05H1 TYR 98 HE2 0.11 0.01 -0.01 -0.04 6.85 6.92 1j05H1 VAL 99 H -0.04 0.26 -0.44 -0.55 8.24 7.47 1j05H1 VAL 99 HA -0.10 0.24 0.92 -0.75 4.13 4.44 1j05H1 VAL 99 HB -0.21 -0.05 -0.13 -0.04 2.12 1.70 1j05H1 VAL 99 HG13 -0.81 0.01 -0.23 -0.04 0.97 -0.10 1j05H1 VAL 99 HG23 -0.04 -0.01 -0.34 -0.04 0.95 0.51 1j05H1 SER 100 H -0.05 0.36 0.01 -0.55 8.46 8.23 1j05H1 SER 100 HA -0.01 0.09 0.75 -0.75 4.49 4.56 1j05H1 SER 100 HB2 0.12 0.04 -0.11 -0.04 3.95 3.97 1j05H1 SER 100 HB3 -0.07 0.03 0.13 -0.04 3.93 3.98 1j05H1 ASP 101 H -0.26 0.17 0.06 -0.55 8.40 7.82 1j05H1 ASP 101 HA -0.05 0.03 0.05 -0.75 4.63 3.90 1j05H1 ASP 101 HB2 -0.54 0.26 0.12 -0.04 2.71 2.51 1j05H1 ASP 101 HB3 -1.03 -0.03 0.04 -0.04 2.70 1.64 1j05H1 TYR 101 H -0.07 -0.03 -0.07 -0.55 8.29 7.57 1j05H1 TYR 101 HA 0.11 0.20 0.69 -0.75 4.56 4.80 1j05H1 TYR 101 HB2 -0.04 -0.04 0.03 -0.04 3.06 2.97 1j05H1 TYR 101 HB3 0.00 0.03 -0.03 -0.04 2.98 2.94 1j05H1 TYR 101 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.09 1j05H1 TYR 101 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 1j05H1 ALA 101 H -0.30 0.25 0.08 -0.55 8.40 7.88 1j05H1 ALA 101 HA -0.20 0.12 0.53 -0.75 4.34 4.04 1j05H1 ALA 101 HB3 -0.52 -0.00 0.06 -0.04 1.41 0.91 1j05H1 MET 101 H -0.25 0.18 0.00 -0.55 8.47 7.86 1j05H1 MET 101 HA -0.56 0.28 0.83 -0.75 4.52 4.31 1j05H1 MET 101 HB2 -0.08 -0.04 0.11 -0.04 2.15 2.10 1j05H1 MET 101 HB3 -0.80 0.07 0.00 -0.04 2.03 1.26 1j05H1 MET 101 HG2 -0.66 0.14 -0.19 -0.04 2.63 1.88 1j05H1 MET 101 HG3 -0.79 -0.08 -0.24 -0.04 2.56 1.42 1j05H1 MET 101 HE3 -0.35 0.00 -0.14 -0.04 2.10 1.57 1j05H1 ALA 101 H -0.30 0.25 0.08 -0.55 8.40 7.88 1j05H1 ALA 101 HA -0.20 0.12 0.53 -0.75 4.34 4.04 1j05H1 ALA 101 HB3 -0.52 -0.00 0.06 -0.04 1.41 0.91 1j05H1 TYR 102 H -0.23 0.12 -0.19 -0.55 8.29 7.44 1j05H1 TYR 102 HA 0.08 0.18 0.83 -0.75 4.56 4.90 1j05H1 TYR 102 HB2 -0.18 -0.03 -0.02 -0.04 3.06 2.78 1j05H1 TYR 102 HB3 -0.04 0.04 -0.15 -0.04 2.98 2.79 1j05H1 TYR 102 HD2 -0.10 0.02 -0.07 -0.04 7.15 6.96 1j05H1 TYR 102 HE2 -0.07 0.13 0.03 -0.04 6.85 6.90 1j05H1 TRP 103 H 0.33 0.25 0.15 -0.55 7.97 8.15 1j05H1 TRP 103 HA -0.01 0.25 1.09 -0.75 4.62 5.19 1j05H1 TRP 103 HB2 -0.07 -0.03 0.05 -0.04 3.23 3.14 1j05H1 TRP 103 HB3 -0.09 0.13 0.01 -0.04 3.23 3.24 1j05H1 TRP 103 HD1 -0.14 -0.04 -0.48 -0.04 7.22 6.51 1j05H1 TRP 103 HE1 -0.18 0.29 -0.06 -0.04 10.20 10.22 1j05H1 TRP 103 HE3 -0.25 0.03 -0.11 -0.04 7.59 7.22 1j05H1 TRP 103 HZ2 -0.12 -0.04 -0.07 -0.04 7.44 7.17 1j05H1 TRP 103 HZ3 -0.05 -0.05 -0.15 -0.04 7.13 6.84 1j05H1 TRP 103 HH2 -0.03 -0.05 -0.12 -0.04 7.19 6.94 1j05H1 GLY 104 H 0.10 0.55 0.27 -0.55 8.43 8.80 1j05H1 GLY 104 HA2 0.13 0.28 0.78 -0.51 4.01 4.70 1j05H1 GLY 104 HA3 0.12 -0.13 0.39 -0.51 4.01 3.88 1j05H1 GLN 105 H 0.14 0.12 0.25 -0.55 8.47 8.44 1j05H1 GLN 105 HA 0.21 0.14 0.49 -0.75 4.36 4.45 1j05H1 GLN 105 HB2 0.10 -0.01 0.19 -0.04 2.15 2.39 1j05H1 GLN 105 HB3 0.10 0.00 0.20 -0.04 2.02 2.29 1j05H1 GLN 105 HG2 0.09 0.28 -0.20 -0.04 2.40 2.53 1j05H1 GLN 105 HG3 0.07 -0.04 0.06 -0.04 2.39 2.45 1j05H1 GLN 105 HE21 0.06 0.25 0.17 -0.04 6.97 7.41 1j05H1 GLN 105 HE22 0.06 -0.02 0.03 -0.04 7.69 7.73 1j05H1 GLY 106 H 0.20 -0.14 -0.30 -0.55 8.43 7.64 1j05H1 GLY 106 HA2 -0.15 0.13 0.30 -0.51 4.01 3.79 1j05H1 GLY 106 HA3 -0.29 0.13 0.49 -0.51 4.01 3.83 1j05H1 THR 107 H 0.01 0.58 0.29 -0.55 8.28 8.62 1j05H1 THR 107 HA 0.06 0.22 0.89 -0.75 4.39 4.80 1j05H1 THR 107 HB 0.18 -0.07 0.13 -0.04 4.32 4.52 1j05H1 THR 107 HG23 0.07 0.00 -0.31 -0.04 1.22 0.94 1j05H1 SER 108 H 0.04 0.14 0.09 -0.55 8.46 8.18 1j05H1 SER 108 HA 0.04 0.21 0.79 -0.75 4.49 4.78 1j05H1 SER 108 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 1j05H1 SER 108 HB3 0.03 -0.08 0.15 -0.04 3.93 3.99 1j05H1 VAL 109 H 0.12 0.80 0.43 -0.55 8.24 9.05 1j05H1 VAL 109 HA 0.06 0.16 1.03 -0.75 4.13 4.62 1j05H1 VAL 109 HB 0.27 0.12 0.17 -0.04 2.12 2.64 1j05H1 VAL 109 HG13 0.04 -0.04 -0.28 -0.04 0.97 0.64 1j05H1 VAL 109 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 1j05H1 THR 110 H 0.04 0.68 0.27 -0.55 8.28 8.72 1j05H1 THR 110 HA 0.04 0.14 1.00 -0.75 4.39 4.81 1j05H1 THR 110 HB 0.02 -0.03 0.22 -0.04 4.32 4.49 1j05H1 THR 110 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 1j05H1 VAL 111 H 0.03 0.20 0.06 -0.55 8.24 7.98 1j05H1 VAL 111 HA 0.02 0.35 0.87 -0.75 4.13 4.61 1j05H1 VAL 111 HB 0.03 -0.06 -0.07 -0.04 2.12 1.98 1j05H1 VAL 111 HG13 0.01 -0.02 -0.60 -0.04 0.97 0.33 1j05H1 VAL 111 HG23 0.04 0.05 -0.36 -0.04 0.95 0.63 1j05H1 SER 112 H 0.01 0.69 0.25 -0.55 8.46 8.86 1j05H1 SER 112 HA 0.01 0.10 0.55 -0.75 4.49 4.40 1j05H1 SER 112 HB2 0.01 -0.00 0.11 -0.04 3.95 4.03 1j05H1 SER 112 HB3 0.01 0.10 -0.46 -0.04 3.93 3.54 1j05H1 SER 113 H 0.01 0.27 0.06 -0.55 8.46 8.25 1j05H1 SER 113 HA 0.00 0.14 0.35 -0.75 4.49 4.23 1j05H1 SER 113 HB2 0.00 0.02 0.09 -0.04 3.95 4.03 1j05H1 SER 113 HB3 0.00 0.04 0.08 -0.04 3.93 4.01