============================================================================= 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. PHE 11 1.000 30.685 59.285 36.239 -99.200 -91.000 TYR 30 0.840 26.378 46.646 45.080 -99.200 -91.000 HIS 36 0.900 32.195 36.398 35.108 -99.200 -91.000 TRP 45 1.040 29.312 49.237 40.787 -99.200 -91.000 TRP6 45 1.020 31.632 49.256 40.292 -99.200 -91.000 HIS 53 0.900 22.052 51.860 47.690 -99.200 -91.000 HIS 56 0.900 34.693 50.152 52.201 -99.200 -91.000 PHE 57 1.000 35.872 47.151 44.530 -99.200 -91.000 TYR 78 0.840 33.736 55.550 42.258 -99.200 -91.000 PHE 82 1.000 37.525 46.427 38.534 -99.200 -91.000 TYR 88 0.840 40.481 42.208 41.415 -99.200 -91.000 TYR 90 0.840 30.980 45.415 44.019 -99.200 -91.000 HIS 91 0.900 31.668 46.401 52.427 -99.200 -91.000 HIS 95 0.900 22.839 50.608 52.225 -99.200 -91.000 PHE 97 1.000 21.573 45.347 53.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j55B1 ASP 1 HB2 -0.08 0.22 0.34 -0.04 2.71 3.15 2j55B1 ASP 1 HB3 -0.04 -0.15 0.16 -0.04 2.70 2.63 2j55B1 LYS 2 H -0.13 0.73 0.22 -0.55 8.42 8.69 2j55B1 LYS 2 HA -0.07 0.18 0.83 -0.75 4.32 4.51 2j55B1 LYS 2 HB2 -0.29 0.02 0.06 -0.04 1.87 1.62 2j55B1 LYS 2 HB3 -0.19 0.01 0.09 -0.04 1.79 1.66 2j55B1 LYS 2 HG2 0.01 0.03 -0.43 -0.04 1.46 1.03 2j55B1 LYS 2 HG3 -0.02 -0.07 -0.30 -0.04 1.46 1.03 2j55B1 LYS 2 HD2 0.23 0.15 -0.04 -0.04 1.69 1.99 2j55B1 LYS 2 HD3 0.20 0.01 -0.10 -0.04 1.68 1.75 2j55B1 LYS 2 HE2 0.08 -0.05 -0.09 -0.04 2.99 2.90 2j55B1 LYS 2 HE3 0.07 -0.06 -0.16 -0.04 2.99 2.80 2j55B1 ALA 3 H -0.21 0.29 0.13 -0.55 8.40 8.07 2j55B1 ALA 3 HA -0.35 0.21 0.71 -0.75 4.34 4.15 2j55B1 ALA 3 HB3 -0.65 0.01 -0.07 -0.04 1.41 0.66 2j55B1 THR 4 H -0.22 0.65 0.29 -0.55 8.28 8.44 2j55B1 THR 4 HA -0.13 0.14 0.60 -0.75 4.39 4.25 2j55B1 THR 4 HB -0.09 0.04 0.01 -0.04 4.32 4.24 2j55B1 THR 4 HG23 -0.08 0.00 -0.07 -0.04 1.22 1.03 2j55B1 ILE 5 H -0.09 0.19 0.03 -0.55 8.25 7.82 2j55B1 ILE 5 HA -0.16 0.25 0.89 -0.75 4.18 4.41 2j55B1 ILE 5 HB -0.03 -0.04 0.07 -0.04 1.89 1.84 2j55B1 ILE 5 HG12 -0.06 0.08 -0.08 -0.04 1.49 1.39 2j55B1 ILE 5 HG13 -0.11 -0.12 -0.24 -0.04 1.21 0.70 2j55B1 ILE 5 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.68 2j55B1 ILE 5 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 2j55B1 PRO 6 HA -0.06 0.11 0.65 -0.51 4.44 4.63 2j55B1 PRO 6 HB2 -0.06 0.02 -0.03 -0.04 2.28 2.17 2j55B1 PRO 6 HB3 -0.07 0.03 0.01 -0.04 2.02 1.94 2j55B1 PRO 6 HG2 -0.06 0.00 -0.16 -0.04 2.03 1.77 2j55B1 PRO 6 HG3 -0.08 0.02 -0.13 -0.04 2.03 1.80 2j55B1 PRO 6 HD2 -0.17 0.33 -0.09 -0.04 3.68 3.71 2j55B1 PRO 6 HD3 -0.15 0.16 0.06 -0.04 3.65 3.68 2j55B1 SER 7 H -0.02 0.26 -0.10 -0.55 8.46 8.04 2j55B1 SER 7 HA 0.03 0.12 0.82 -0.75 4.49 4.71 2j55B1 SER 7 HB2 0.02 0.02 0.02 -0.04 3.95 3.97 2j55B1 SER 7 HB3 0.08 -0.08 -0.10 -0.04 3.93 3.80 2j55B1 GLU 8 H 0.07 0.13 0.09 -0.55 8.60 8.35 2j55B1 GLU 8 HA 0.14 0.06 0.39 -0.75 4.29 4.13 2j55B1 GLU 8 HB2 0.04 0.00 0.10 -0.04 2.09 2.19 2j55B1 GLU 8 HB3 0.05 -0.04 0.17 -0.04 1.99 2.13 2j55B1 GLU 8 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 2j55B1 GLU 8 HG3 0.05 0.06 -0.24 -0.04 2.34 2.17 2j55B1 SER 9 H 0.13 -0.05 -0.13 -0.55 8.46 7.87 2j55B1 SER 9 HA 0.06 0.12 0.50 -0.75 4.49 4.42 2j55B1 SER 9 HB2 0.07 0.07 0.10 -0.04 3.95 4.15 2j55B1 SER 9 HB3 0.07 -0.11 0.06 -0.04 3.93 3.91 2j55B1 PRO 10 HA 0.04 0.25 0.83 -0.51 4.44 5.06 2j55B1 PRO 10 HB2 -0.01 -0.08 0.02 -0.04 2.28 2.17 2j55B1 PRO 10 HB3 -0.05 0.04 0.10 -0.04 2.02 2.07 2j55B1 PRO 10 HG2 -0.03 0.06 0.10 -0.04 2.03 2.12 2j55B1 PRO 10 HG3 -0.08 0.10 -0.07 -0.04 2.03 1.94 2j55B1 PRO 10 HD2 0.02 0.02 0.23 -0.04 3.68 3.91 2j55B1 PRO 10 HD3 -0.02 0.10 0.24 -0.04 3.65 3.93 2j55B1 PHE 11 H -0.57 0.46 0.28 -0.55 8.34 7.96 2j55B1 PHE 11 HA 0.04 0.14 0.62 -0.75 4.62 4.67 2j55B1 PHE 11 HB2 0.04 -0.11 0.14 -0.04 3.15 3.17 2j55B1 PHE 11 HB3 0.04 0.06 -0.03 -0.04 3.06 3.09 2j55B1 PHE 11 HD2 0.06 0.16 -0.19 -0.04 7.28 7.27 2j55B1 PHE 11 HE2 0.02 -0.04 -0.13 -0.04 7.38 7.19 2j55B1 PHE 11 HZ 0.02 -0.03 -0.22 -0.04 7.32 7.05 2j55B1 ALA 12 H 0.27 0.11 0.14 -0.55 8.40 8.37 2j55B1 ALA 12 HA 0.06 0.27 0.53 -0.75 4.34 4.45 2j55B1 ALA 12 HB3 0.09 0.00 0.11 -0.04 1.41 1.57 2j55B1 ALA 13 H 0.04 1.15 0.40 -0.55 8.40 9.45 2j55B1 ALA 13 HA 0.08 0.02 0.36 -0.75 4.34 4.05 2j55B1 ALA 13 HB3 0.04 -0.00 0.01 -0.04 1.41 1.42 2j55B1 ALA 14 H 0.07 0.08 -0.30 -0.55 8.40 7.71 2j55B1 ALA 14 HA 0.05 0.07 0.15 -0.75 4.34 3.86 2j55B1 ALA 14 HB3 0.05 -0.00 0.01 -0.04 1.41 1.42 2j55B1 GLU 15 H 0.15 0.37 -0.63 -0.55 8.60 7.95 2j55B1 GLU 15 HA 0.05 0.03 0.30 -0.75 4.29 3.91 2j55B1 GLU 15 HB2 0.20 -0.03 0.10 -0.04 2.09 2.32 2j55B1 GLU 15 HB3 0.20 0.03 -0.06 -0.04 1.99 2.11 2j55B1 GLU 15 HG2 -0.15 -0.02 -0.02 -0.04 2.34 2.10 2j55B1 GLU 15 HG3 -0.05 0.01 0.06 -0.04 2.34 2.32 2j55B1 VAL 16 H 0.13 0.49 -0.30 -0.55 8.24 8.01 2j55B1 VAL 16 HA 0.08 -0.08 0.15 -0.75 4.13 3.52 2j55B1 VAL 16 HB 0.08 0.07 0.09 -0.04 2.12 2.33 2j55B1 VAL 16 HG13 0.06 0.03 -0.21 -0.04 0.97 0.82 2j55B1 VAL 16 HG23 0.25 -0.00 -0.06 -0.04 0.95 1.09 2j55B1 ALA 17 H 0.01 0.07 0.17 -0.55 8.40 8.10 2j55B1 ALA 17 HA 0.01 0.02 0.36 -0.75 4.34 3.97 2j55B1 ALA 17 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.41 2j55B1 ASP 18 H 0.00 0.02 0.11 -0.55 8.40 7.99 2j55B1 ASP 18 HA 0.01 0.21 0.09 -0.75 4.63 4.18 2j55B1 ASP 18 HB2 0.01 -0.01 0.11 -0.04 2.71 2.77 2j55B1 ASP 18 HB3 0.00 -0.04 0.08 -0.04 2.70 2.69 2j55B1 GLY 19 H -0.00 0.04 -0.00 -0.55 8.43 7.92 2j55B1 GLY 19 HA2 -0.00 0.15 0.86 -0.51 4.01 4.51 2j55B1 GLY 19 HA3 -0.00 -0.04 0.35 -0.51 4.01 3.81 2j55B1 ALA 20 H -0.01 0.29 0.03 -0.55 8.40 8.16 2j55B1 ALA 20 HA -0.01 0.01 0.54 -0.75 4.34 4.12 2j55B1 ALA 20 HB3 0.00 0.04 -0.25 -0.04 1.41 1.16 2j55B1 ILE 21 H -0.04 0.19 0.13 -0.55 8.25 7.98 2j55B1 ILE 21 HA -0.06 0.04 0.64 -0.75 4.18 4.05 2j55B1 ILE 21 HB -0.09 0.20 0.29 -0.04 1.89 2.25 2j55B1 ILE 21 HG12 -0.03 0.02 0.02 -0.04 1.49 1.46 2j55B1 ILE 21 HG13 -0.03 -0.07 0.10 -0.04 1.21 1.17 2j55B1 ILE 21 HG23 -0.11 -0.01 -0.06 -0.04 0.93 0.70 2j55B1 ILE 21 HD13 -0.02 0.00 0.02 -0.04 0.88 0.83 2j55B1 VAL 22 H -0.07 0.22 0.29 -0.55 8.24 8.13 2j55B1 VAL 22 HA -0.15 0.36 1.13 -0.75 4.13 4.71 2j55B1 VAL 22 HB -0.02 -0.01 0.10 -0.04 2.12 2.14 2j55B1 VAL 22 HG13 -0.00 -0.03 -0.24 -0.04 0.97 0.65 2j55B1 VAL 22 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.67 2j55B1 VAL 23 H -0.33 0.71 0.30 -0.55 8.24 8.37 2j55B1 VAL 23 HA -0.04 0.12 0.89 -0.75 4.13 4.35 2j55B1 VAL 23 HB -0.59 -0.02 0.14 -0.04 2.12 1.60 2j55B1 VAL 23 HG13 0.33 -0.01 -0.06 -0.04 0.97 1.18 2j55B1 VAL 23 HG23 -0.23 0.01 -0.08 -0.04 0.95 0.60 2j55B1 ASP 24 H 0.05 0.13 0.09 -0.55 8.40 8.13 2j55B1 ASP 24 HA 0.10 0.20 0.74 -0.75 4.63 4.92 2j55B1 ASP 24 HB2 0.06 -0.03 0.06 -0.04 2.71 2.76 2j55B1 ASP 24 HB3 0.06 0.03 0.04 -0.04 2.70 2.78 2j55B1 ILE 25 H 0.11 0.51 0.42 -0.55 8.25 8.74 2j55B1 ILE 25 HA 0.04 0.36 1.07 -0.75 4.18 4.90 2j55B1 ILE 25 HB 0.10 -0.13 0.09 -0.04 1.89 1.91 2j55B1 ILE 25 HG12 0.36 0.04 -0.33 -0.04 1.49 1.52 2j55B1 ILE 25 HG13 0.25 0.11 -0.31 -0.04 1.21 1.21 2j55B1 ILE 25 HG23 -0.45 -0.02 -0.23 -0.04 0.93 0.19 2j55B1 ILE 25 HD13 0.24 -0.00 -0.27 -0.04 0.88 0.81 2j55B1 ALA 26 H -0.03 0.76 0.24 -0.55 8.40 8.83 2j55B1 ALA 26 HA 0.06 -0.04 0.61 -0.75 4.34 4.22 2j55B1 ALA 26 HB3 0.04 0.04 -0.09 -0.04 1.41 1.36 2j55B1 LYS 27 H 0.04 0.11 0.14 -0.55 8.42 8.16 2j55B1 LYS 27 HA 0.03 0.02 0.32 -0.75 4.32 3.93 2j55B1 LYS 27 HB2 0.02 0.11 -0.18 -0.04 1.87 1.78 2j55B1 LYS 27 HB3 0.02 0.05 0.15 -0.04 1.79 1.97 2j55B1 LYS 27 HG2 0.01 0.04 0.01 -0.04 1.46 1.49 2j55B1 LYS 27 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 2j55B1 LYS 27 HD2 0.03 -0.10 -0.02 -0.04 1.69 1.55 2j55B1 LYS 27 HD3 0.02 0.06 -0.17 -0.04 1.68 1.56 2j55B1 LYS 27 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 2j55B1 LYS 27 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2j55B1 MET 28 H 0.04 -0.03 -0.29 -0.55 8.47 7.65 2j55B1 MET 28 HA -0.06 -0.02 0.17 -0.75 4.52 3.85 2j55B1 MET 28 HB2 0.09 0.25 0.18 -0.04 2.15 2.63 2j55B1 MET 28 HB3 0.25 -0.01 0.18 -0.04 2.03 2.41 2j55B1 MET 28 HG2 0.04 -0.14 -0.35 -0.04 2.63 2.13 2j55B1 MET 28 HG3 0.04 0.03 -0.08 -0.04 2.56 2.51 2j55B1 MET 28 HE3 -0.24 0.02 -0.02 -0.04 2.10 1.82 2j55B1 LYS 29 H -0.13 0.22 -0.20 -0.55 8.42 7.77 2j55B1 LYS 29 HA -0.12 0.08 0.79 -0.75 4.32 4.32 2j55B1 LYS 29 HB2 0.01 -0.01 -0.09 -0.04 1.87 1.74 2j55B1 LYS 29 HB3 0.03 0.12 -0.01 -0.04 1.79 1.88 2j55B1 LYS 29 HG2 0.04 0.02 -0.10 -0.04 1.46 1.38 2j55B1 LYS 29 HG3 0.02 0.03 -0.70 -0.04 1.46 0.76 2j55B1 LYS 29 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 2j55B1 LYS 29 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 2j55B1 LYS 29 HE2 0.03 0.02 -0.01 -0.04 2.99 3.00 2j55B1 LYS 29 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2j55B1 TYR 30 H -0.16 0.13 0.05 -0.55 8.29 7.77 2j55B1 TYR 30 HA 0.10 0.14 0.79 -0.75 4.56 4.84 2j55B1 TYR 30 HB2 0.09 0.09 -0.11 -0.04 3.06 3.08 2j55B1 TYR 30 HB3 0.24 -0.00 -0.07 -0.04 2.98 3.10 2j55B1 TYR 30 HD2 0.17 0.08 -0.20 -0.04 7.15 7.15 2j55B1 TYR 30 HE2 -0.03 0.06 -0.46 -0.04 6.85 6.37 2j55B1 GLU 31 H 0.21 0.42 0.18 -0.55 8.60 8.87 2j55B1 GLU 31 HA 0.08 0.07 0.26 -0.75 4.29 3.95 2j55B1 GLU 31 HB2 0.06 -0.00 0.09 -0.04 2.09 2.19 2j55B1 GLU 31 HB3 0.08 0.08 0.14 -0.04 1.99 2.25 2j55B1 GLU 31 HG2 0.07 -0.18 0.26 -0.04 2.34 2.45 2j55B1 GLU 31 HG3 0.06 0.06 0.05 -0.04 2.34 2.47 2j55B1 THR 32 H 0.13 0.05 0.00 -0.55 8.28 7.91 2j55B1 THR 32 HA 0.07 0.29 1.02 -0.75 4.39 5.02 2j55B1 THR 32 HB 0.08 -0.05 -0.20 -0.04 4.32 4.11 2j55B1 THR 32 HG23 0.06 -0.08 -0.06 -0.04 1.22 1.10 2j55B1 PRO 33 HA 0.03 0.18 0.44 -0.51 4.44 4.58 2j55B1 PRO 33 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 2j55B1 PRO 33 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 2j55B1 PRO 33 HG2 0.05 0.02 0.08 -0.04 2.03 2.13 2j55B1 PRO 33 HG3 0.04 0.04 0.09 -0.04 2.03 2.15 2j55B1 PRO 33 HD2 0.06 0.08 0.28 -0.04 3.68 4.05 2j55B1 PRO 33 HD3 0.06 0.24 0.20 -0.04 3.65 4.10 2j55B1 GLU 34 H 0.06 0.13 -0.40 -0.55 8.60 7.84 2j55B1 GLU 34 HA 0.00 0.20 0.88 -0.75 4.29 4.61 2j55B1 GLU 34 HB2 0.01 0.09 -0.29 -0.04 2.09 1.86 2j55B1 GLU 34 HB3 0.08 -0.03 -0.04 -0.04 1.99 1.96 2j55B1 GLU 34 HG2 0.01 -0.01 -0.37 -0.04 2.34 1.93 2j55B1 GLU 34 HG3 -0.08 -0.01 -0.15 -0.04 2.34 2.05 2j55B1 LEU 35 H -0.00 0.72 0.29 -0.55 8.37 8.83 2j55B1 LEU 35 HA 0.06 0.13 0.78 -0.75 4.35 4.56 2j55B1 LEU 35 HB2 0.01 0.01 -0.01 -0.04 1.64 1.62 2j55B1 LEU 35 HB3 -0.03 -0.01 0.16 -0.04 1.64 1.72 2j55B1 LEU 35 HG -0.07 0.06 -0.25 -0.04 1.64 1.34 2j55B1 LEU 35 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.84 2j55B1 LEU 35 HD23 -0.20 -0.01 -0.13 -0.04 0.89 0.50 2j55B1 HIS 36 H 0.14 0.20 0.18 -0.55 8.41 8.39 2j55B1 HIS 36 HA -0.04 0.29 0.99 -0.75 4.63 5.12 2j55B1 HIS 36 HB2 -0.02 -0.03 0.16 -0.04 3.26 3.33 2j55B1 HIS 36 HB3 -0.02 0.01 0.03 -0.04 3.20 3.17 2j55B1 HIS 36 HD2 -0.01 0.11 -0.23 -0.04 6.97 6.79 2j55B1 HIS 36 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.60 2j55B1 VAL 37 H -0.05 0.76 0.42 -0.55 8.24 8.82 2j55B1 VAL 37 HA -0.00 0.12 0.76 -0.75 4.13 4.25 2j55B1 VAL 37 HB -0.03 -0.00 0.04 -0.04 2.12 2.08 2j55B1 VAL 37 HG13 -0.09 -0.01 -0.36 -0.04 0.97 0.47 2j55B1 VAL 37 HG23 -0.17 0.02 -0.23 -0.04 0.95 0.53 2j55B1 LYS 38 H 0.01 0.18 0.14 -0.55 8.42 8.19 2j55B1 LYS 38 HA 0.02 -0.09 0.89 -0.75 4.32 4.40 2j55B1 LYS 38 HB2 0.02 0.08 -0.03 -0.04 1.87 1.90 2j55B1 LYS 38 HB3 0.02 0.04 0.10 -0.04 1.79 1.92 2j55B1 LYS 38 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 2j55B1 LYS 38 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 2j55B1 LYS 38 HD2 0.02 -0.02 0.04 -0.04 1.69 1.68 2j55B1 LYS 38 HD3 0.02 -0.03 -0.21 -0.04 1.68 1.43 2j55B1 LYS 38 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 2j55B1 LYS 38 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 2j55B1 VAL 39 H 0.04 0.02 0.06 -0.55 8.24 7.81 2j55B1 VAL 39 HA 0.09 0.09 0.34 -0.75 4.13 3.89 2j55B1 VAL 39 HB 0.04 -0.01 0.05 -0.04 2.12 2.16 2j55B1 VAL 39 HG13 0.05 0.01 -0.26 -0.04 0.97 0.72 2j55B1 VAL 39 HG23 0.06 -0.03 -0.17 -0.04 0.95 0.78 2j55B1 GLY 40 H 0.08 0.83 0.36 -0.55 8.43 9.16 2j55B1 GLY 40 HA2 0.02 -0.01 0.29 -0.51 4.01 3.81 2j55B1 GLY 40 HA3 0.02 0.09 0.58 -0.51 4.01 4.20 2j55B1 ASP 41 H 0.07 0.41 -0.15 -0.55 8.40 8.18 2j55B1 ASP 41 HA 0.03 0.07 0.64 -0.75 4.63 4.61 2j55B1 ASP 41 HB2 0.05 0.14 0.11 -0.04 2.71 2.97 2j55B1 ASP 41 HB3 0.03 0.03 -0.17 -0.04 2.70 2.54 2j55B1 THR 42 H 0.02 0.13 0.19 -0.55 8.28 8.07 2j55B1 THR 42 HA 0.05 0.27 0.83 -0.75 4.39 4.79 2j55B1 THR 42 HB -0.01 -0.03 0.14 -0.04 4.32 4.38 2j55B1 THR 42 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.97 2j55B1 VAL 43 H 0.11 0.56 0.35 -0.55 8.24 8.71 2j55B1 VAL 43 HA -0.20 0.22 0.89 -0.75 4.13 4.28 2j55B1 VAL 43 HB -0.22 -0.02 0.10 -0.04 2.12 1.94 2j55B1 VAL 43 HG13 -1.29 -0.01 -0.27 -0.04 0.97 -0.64 2j55B1 VAL 43 HG23 -0.08 0.01 -0.10 -0.04 0.95 0.73 2j55B1 THR 44 H -0.29 0.69 0.22 -0.55 8.28 8.35 2j55B1 THR 44 HA 0.06 0.24 0.92 -0.75 4.39 4.86 2j55B1 THR 44 HB -0.02 0.05 0.07 -0.04 4.32 4.38 2j55B1 THR 44 HG23 0.12 -0.02 -0.25 -0.04 1.22 1.02 2j55B1 TRP 45 H 0.58 0.63 0.31 -0.55 7.97 8.94 2j55B1 TRP 45 HA 0.08 0.21 1.00 -0.75 4.62 5.16 2j55B1 TRP 45 HB2 0.12 0.02 0.12 -0.04 3.23 3.45 2j55B1 TRP 45 HB3 0.13 0.02 -0.08 -0.04 3.23 3.26 2j55B1 TRP 45 HD1 0.20 0.03 -0.10 -0.04 7.22 7.31 2j55B1 TRP 45 HE1 -0.19 0.01 -0.14 -0.04 10.20 9.84 2j55B1 TRP 45 HE3 0.09 0.28 -0.01 -0.04 7.59 7.90 2j55B1 TRP 45 HZ2 -0.30 0.00 -0.17 -0.04 7.44 6.93 2j55B1 TRP 45 HZ3 0.04 -0.01 -0.11 -0.04 7.13 7.01 2j55B1 TRP 45 HH2 0.39 -0.01 -0.12 -0.04 7.19 7.41 2j55B1 ILE 46 H 0.18 0.69 0.22 -0.55 8.25 8.79 2j55B1 ILE 46 HA 0.09 0.26 1.05 -0.75 4.18 4.81 2j55B1 ILE 46 HB 0.07 -0.09 -0.01 -0.04 1.89 1.82 2j55B1 ILE 46 HG12 0.04 0.03 -0.27 -0.04 1.49 1.25 2j55B1 ILE 46 HG13 0.05 -0.03 -0.45 -0.04 1.21 0.74 2j55B1 ILE 46 HG23 0.05 0.00 -0.25 -0.04 0.93 0.69 2j55B1 ILE 46 HD13 0.05 0.00 -0.11 -0.04 0.88 0.77 2j55B1 ASN 47 H 0.09 0.77 0.27 -0.55 8.53 9.11 2j55B1 ASN 47 HA 0.14 0.04 0.96 -0.75 4.76 5.14 2j55B1 ASN 47 HB2 0.13 -0.01 0.03 -0.04 2.88 2.99 2j55B1 ASN 47 HB3 0.07 0.16 0.08 -0.04 2.79 3.06 2j55B1 ASN 47 HD21 -0.00 0.42 -0.13 -0.04 7.03 7.28 2j55B1 ASN 47 HD22 0.04 0.20 -0.26 -0.04 7.74 7.68 2j55B1 ARG 48 H 0.09 0.51 0.41 -0.55 8.46 8.92 2j55B1 ARG 48 HA 0.05 0.09 0.71 -0.75 4.34 4.43 2j55B1 ARG 48 HB2 0.05 0.10 0.13 -0.04 1.90 2.14 2j55B1 ARG 48 HB3 0.04 -0.04 0.12 -0.04 1.80 1.88 2j55B1 ARG 48 HG2 0.06 0.04 -0.04 -0.04 1.67 1.69 2j55B1 ARG 48 HG3 0.05 -0.02 -0.01 -0.04 1.67 1.64 2j55B1 ARG 48 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.20 2j55B1 ARG 48 HD3 0.05 0.03 -0.17 -0.04 3.22 3.09 2j55B1 GLU 49 H 0.09 0.10 0.10 -0.55 8.60 8.35 2j55B1 GLU 49 HA 0.04 0.27 1.04 -0.75 4.29 4.88 2j55B1 GLU 49 HB2 0.05 -0.12 0.20 -0.04 2.09 2.17 2j55B1 GLU 49 HB3 0.06 0.00 0.07 -0.04 1.99 2.09 2j55B1 GLU 49 HG2 0.16 0.08 -0.01 -0.04 2.34 2.53 2j55B1 GLU 49 HG3 0.14 0.25 -0.14 -0.04 2.34 2.54 2j55B1 ALA 50 H 0.01 0.08 0.16 -0.55 8.40 8.11 2j55B1 ALA 50 HA -0.00 0.06 0.38 -0.75 4.34 4.02 2j55B1 ALA 50 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 2j55B1 MET 51 H -0.03 -0.07 -0.03 -0.55 8.47 7.79 2j55B1 MET 51 HA -0.09 0.10 0.49 -0.75 4.52 4.26 2j55B1 MET 51 HB2 -0.05 -0.06 0.09 -0.04 2.15 2.09 2j55B1 MET 51 HB3 -0.13 -0.11 0.00 -0.04 2.03 1.75 2j55B1 MET 51 HG2 -0.09 -0.06 -0.04 -0.04 2.63 2.40 2j55B1 MET 51 HG3 -0.34 0.17 -0.18 -0.04 2.56 2.16 2j55B1 MET 51 HE3 -0.01 -0.02 0.00 -0.04 2.10 2.04 2j55B1 PRO 52 HA -0.12 0.39 0.68 -0.51 4.44 4.89 2j55B1 PRO 52 HB2 -0.08 -0.06 0.01 -0.04 2.28 2.10 2j55B1 PRO 52 HB3 -0.06 0.01 -0.04 -0.04 2.02 1.89 2j55B1 PRO 52 HG2 -0.05 -0.02 0.07 -0.04 2.03 1.99 2j55B1 PRO 52 HG3 -0.05 0.07 0.10 -0.04 2.03 2.11 2j55B1 PRO 52 HD2 -0.06 0.02 0.21 -0.04 3.68 3.81 2j55B1 PRO 52 HD3 -0.06 0.14 0.29 -0.04 3.65 3.98 2j55B1 HIS 53 H -0.01 0.45 0.34 -0.55 8.41 8.65 2j55B1 HIS 53 HA -0.06 0.12 0.73 -0.75 4.63 4.67 2j55B1 HIS 53 HB2 0.01 -0.01 -0.10 -0.04 3.26 3.13 2j55B1 HIS 53 HB3 -0.03 0.02 -0.03 -0.04 3.20 3.12 2j55B1 HIS 53 HD2 0.01 -0.05 -0.17 -0.04 6.97 6.72 2j55B1 HIS 53 HE1 -0.14 -0.04 -0.11 -0.04 7.75 7.42 2j55B1 ASN 54 H 0.00 0.10 0.13 -0.55 8.53 8.22 2j55B1 ASN 54 HA -0.07 0.24 0.45 -0.75 4.76 4.62 2j55B1 ASN 54 HB2 -0.23 0.06 -0.18 -0.04 2.88 2.49 2j55B1 ASN 54 HB3 -0.14 -0.01 -0.42 -0.04 2.79 2.18 2j55B1 ASN 54 HD21 -0.13 -0.14 -0.13 -0.04 7.03 6.59 2j55B1 ASN 54 HD22 -0.20 0.73 -0.11 -0.04 7.74 8.12 2j55B1 VAL 55 H -0.30 0.25 0.06 -0.55 8.24 7.70 2j55B1 VAL 55 HA -0.26 0.24 0.69 -0.75 4.13 4.05 2j55B1 VAL 55 HB -1.02 0.00 -0.13 -0.04 2.12 0.93 2j55B1 VAL 55 HG13 -1.85 0.00 -0.20 -0.04 0.97 -1.13 2j55B1 VAL 55 HG23 -0.61 -0.00 -0.03 -0.04 0.95 0.26 2j55B1 HIS 56 H -0.22 0.58 0.23 -0.55 8.41 8.44 2j55B1 HIS 56 HA -0.09 0.28 1.03 -0.75 4.63 5.10 2j55B1 HIS 56 HB2 -0.30 -0.08 -0.13 -0.04 3.26 2.71 2j55B1 HIS 56 HB3 -0.73 0.04 0.03 -0.04 3.20 2.50 2j55B1 HIS 56 HD2 -0.00 0.09 -0.88 -0.04 6.97 6.13 2j55B1 HIS 56 HE1 0.00 0.00 -0.08 -0.04 7.75 7.63 2j55B1 PHE 57 H 0.50 0.48 0.26 -0.55 8.34 9.02 2j55B1 PHE 57 HA 0.16 0.22 0.89 -0.75 4.62 5.15 2j55B1 PHE 57 HB2 0.05 -0.13 0.17 -0.04 3.15 3.20 2j55B1 PHE 57 HB3 0.12 0.04 0.09 -0.04 3.06 3.27 2j55B1 PHE 57 HD2 0.09 0.06 -0.11 -0.04 7.28 7.28 2j55B1 PHE 57 HE2 0.00 0.03 -0.21 -0.04 7.38 7.16 2j55B1 PHE 57 HZ 0.01 -0.01 -0.18 -0.04 7.32 7.10 2j55B1 VAL 58 H 0.19 0.18 0.11 -0.55 8.24 8.17 2j55B1 VAL 58 HA 0.23 0.01 0.47 -0.75 4.13 4.09 2j55B1 VAL 58 HB 0.09 -0.02 0.15 -0.04 2.12 2.29 2j55B1 VAL 58 HG13 0.04 0.02 0.01 -0.04 0.97 1.00 2j55B1 VAL 58 HG23 0.09 0.06 -0.01 -0.04 0.95 1.05 2j55B1 ALA 59 H 0.11 0.04 0.13 -0.55 8.40 8.14 2j55B1 ALA 59 HA 0.07 0.09 -0.13 -0.75 4.34 3.61 2j55B1 ALA 59 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 2j55B1 GLY 60 H 0.05 0.42 0.09 -0.55 8.43 8.45 2j55B1 GLY 60 HA2 0.05 -0.06 0.32 -0.51 4.01 3.81 2j55B1 GLY 60 HA3 0.06 0.07 0.56 -0.51 4.01 4.20 2j55B1 VAL 61 H 0.12 0.44 -0.51 -0.55 8.24 7.74 2j55B1 VAL 61 HA 0.20 0.11 0.55 -0.75 4.13 4.24 2j55B1 VAL 61 HB 0.28 -0.00 0.06 -0.04 2.12 2.42 2j55B1 VAL 61 HG13 0.46 0.03 -0.05 -0.04 0.97 1.37 2j55B1 VAL 61 HG23 0.19 0.02 -0.02 -0.04 0.95 1.09 2j55B1 LEU 62 H 0.04 0.22 -0.01 -0.55 8.37 8.07 2j55B1 LEU 62 HA -0.22 0.22 0.70 -0.75 4.35 4.30 2j55B1 LEU 62 HB2 -0.19 0.05 -0.02 -0.04 1.64 1.44 2j55B1 LEU 62 HB3 -0.33 -0.07 0.02 -0.04 1.64 1.21 2j55B1 LEU 62 HG -0.28 -0.00 -0.17 -0.04 1.64 1.15 2j55B1 LEU 62 HD13 -1.26 -0.00 -0.10 -0.04 0.93 -0.47 2j55B1 LEU 62 HD23 -0.56 0.04 -0.19 -0.04 0.89 0.15 2j55B1 GLY 63 H 0.01 0.33 -0.35 -0.55 8.43 7.87 2j55B1 GLY 63 HA2 -0.02 0.05 0.34 -0.51 4.01 3.88 2j55B1 GLY 63 HA3 -0.04 0.07 0.28 -0.51 4.01 3.81 2j55B1 GLU 64 H -0.01 0.14 0.14 -0.55 8.60 8.32 2j55B1 GLU 64 HA 0.02 0.11 0.44 -0.75 4.29 4.10 2j55B1 GLU 64 HB2 0.00 -0.01 0.17 -0.04 2.09 2.22 2j55B1 GLU 64 HB3 0.00 0.02 0.04 -0.04 1.99 2.02 2j55B1 GLU 64 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2j55B1 GLU 64 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 2j55B1 ALA 65 H -0.00 0.03 -0.02 -0.55 8.40 7.86 2j55B1 ALA 65 HA 0.02 0.06 0.59 -0.75 4.34 4.26 2j55B1 ALA 65 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2j55B1 ALA 66 H 0.04 0.06 0.14 -0.55 8.40 8.08 2j55B1 ALA 66 HA 0.11 0.20 0.16 -0.75 4.34 4.05 2j55B1 ALA 66 HB3 0.09 -0.01 0.02 -0.04 1.41 1.46 2j55B1 LEU 67 H 0.12 0.67 0.09 -0.55 8.37 8.70 2j55B1 LEU 67 HA -0.05 0.16 0.65 -0.75 4.35 4.37 2j55B1 LEU 67 HB2 -0.08 0.00 -0.03 -0.04 1.64 1.49 2j55B1 LEU 67 HB3 0.02 -0.09 0.16 -0.04 1.64 1.69 2j55B1 LEU 67 HG -0.05 0.04 -0.03 -0.04 1.64 1.57 2j55B1 LEU 67 HD13 -0.19 -0.00 -0.10 -0.04 0.93 0.59 2j55B1 LEU 67 HD23 0.06 0.01 -0.33 -0.04 0.89 0.59 2j55B1 LYS 68 H -0.16 0.24 -0.20 -0.55 8.42 7.74 2j55B1 LYS 68 HA -0.53 0.09 0.91 -0.75 4.32 4.04 2j55B1 LYS 68 HB2 -0.55 -0.06 -0.03 -0.04 1.87 1.18 2j55B1 LYS 68 HB3 -0.25 0.01 0.11 -0.04 1.79 1.61 2j55B1 LYS 68 HG2 -0.29 0.18 -0.15 -0.04 1.46 1.16 2j55B1 LYS 68 HG3 -0.65 -0.06 -0.04 -0.04 1.46 0.67 2j55B1 LYS 68 HD2 -0.11 -0.03 -0.07 -0.04 1.69 1.45 2j55B1 LYS 68 HD3 -0.16 -0.04 -0.05 -0.04 1.68 1.39 2j55B1 LYS 68 HE2 -0.16 -0.00 -0.07 -0.04 2.99 2.72 2j55B1 LYS 68 HE3 -0.14 0.06 -0.13 -0.04 2.99 2.74 2j55B1 GLY 69 H -0.19 0.53 0.15 -0.55 8.43 8.37 2j55B1 GLY 69 HA2 -0.43 0.09 0.51 -0.51 4.01 3.66 2j55B1 GLY 69 HA3 -0.55 0.01 0.32 -0.51 4.01 3.29 2j55B1 PRO 70 HA -0.20 -0.00 0.58 -0.51 4.44 4.32 2j55B1 PRO 70 HB2 -0.15 0.12 0.01 -0.04 2.28 2.22 2j55B1 PRO 70 HB3 -0.14 -0.01 0.16 -0.04 2.02 1.99 2j55B1 PRO 70 HG2 -0.40 -0.03 0.01 -0.04 2.03 1.57 2j55B1 PRO 70 HG3 -0.12 0.26 0.15 -0.04 2.03 2.27 2j55B1 PRO 70 HD2 -1.81 0.02 0.21 -0.04 3.68 2.05 2j55B1 PRO 70 HD3 -0.37 0.19 0.23 -0.04 3.65 3.65 2j55B1 MET 71 H -0.12 0.05 0.12 -0.55 8.47 7.97 2j55B1 MET 71 HA -0.10 0.13 0.42 -0.75 4.52 4.22 2j55B1 MET 71 HB2 -0.07 -0.03 0.05 -0.04 2.15 2.06 2j55B1 MET 71 HB3 -0.07 0.00 -0.08 -0.04 2.03 1.84 2j55B1 MET 71 HG2 -0.09 0.00 0.01 -0.04 2.63 2.50 2j55B1 MET 71 HG3 -0.07 -0.00 -0.05 -0.04 2.56 2.39 2j55B1 MET 71 HE3 -0.11 -0.00 -0.34 -0.04 2.10 1.61 2j55B1 MET 72 H -0.04 0.39 0.30 -0.55 8.47 8.58 2j55B1 MET 72 HA -0.04 0.07 0.71 -0.75 4.52 4.51 2j55B1 MET 72 HB2 0.03 0.05 0.18 -0.04 2.15 2.37 2j55B1 MET 72 HB3 0.02 0.10 -0.05 -0.04 2.03 2.07 2j55B1 MET 72 HG2 -0.03 -0.05 -0.28 -0.04 2.63 2.23 2j55B1 MET 72 HG3 -0.06 0.16 -0.20 -0.04 2.56 2.42 2j55B1 MET 72 HE3 0.08 -0.00 -0.19 -0.04 2.10 1.95 2j55B1 LYS 73 H -0.02 0.12 0.09 -0.55 8.42 8.05 2j55B1 LYS 73 HA -0.02 0.16 0.65 -0.75 4.32 4.35 2j55B1 LYS 73 HB2 -0.01 0.00 0.03 -0.04 1.87 1.85 2j55B1 LYS 73 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.83 2j55B1 LYS 73 HG2 -0.02 0.03 0.01 -0.04 1.46 1.44 2j55B1 LYS 73 HG3 -0.02 -0.00 -0.07 -0.04 1.46 1.33 2j55B1 LYS 73 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 2j55B1 LYS 73 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 2j55B1 LYS 73 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2j55B1 LYS 73 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2j55B1 LYS 74 H -0.00 0.08 0.08 -0.55 8.42 8.03 2j55B1 LYS 74 HA 0.03 0.13 0.16 -0.75 4.32 3.89 2j55B1 LYS 74 HB2 0.01 -0.03 -0.16 -0.04 1.87 1.66 2j55B1 LYS 74 HB3 0.01 -0.06 0.01 -0.04 1.79 1.71 2j55B1 LYS 74 HG2 0.02 0.02 -0.24 -0.04 1.46 1.23 2j55B1 LYS 74 HG3 0.03 -0.01 -0.59 -0.04 1.46 0.85 2j55B1 LYS 74 HD2 0.01 -0.13 -0.12 -0.04 1.69 1.41 2j55B1 LYS 74 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.56 2j55B1 LYS 74 HE2 0.02 -0.06 0.01 -0.04 2.99 2.91 2j55B1 LYS 74 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 2j55B1 GLU 75 H 0.04 0.68 0.30 -0.55 8.60 9.07 2j55B1 GLU 75 HA 0.03 0.06 0.40 -0.75 4.29 4.03 2j55B1 GLU 75 HB2 0.02 0.19 -0.18 -0.04 2.09 2.08 2j55B1 GLU 75 HB3 0.03 -0.15 0.23 -0.04 1.99 2.06 2j55B1 GLU 75 HG2 0.03 -0.00 -0.12 -0.04 2.34 2.20 2j55B1 GLU 75 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.27 2j55B1 GLN 76 H 0.01 0.51 -0.16 -0.55 8.47 8.30 2j55B1 GLN 76 HA -0.03 0.20 1.14 -0.75 4.36 4.91 2j55B1 GLN 76 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 2j55B1 GLN 76 HB3 -0.05 0.03 0.11 -0.04 2.02 2.06 2j55B1 GLN 76 HG2 0.01 -0.01 -0.21 -0.04 2.40 2.15 2j55B1 GLN 76 HG3 0.00 0.07 -0.30 -0.04 2.39 2.13 2j55B1 GLN 76 HE21 0.02 0.02 -0.09 -0.04 6.97 6.88 2j55B1 GLN 76 HE22 0.03 -0.04 -0.20 -0.04 7.69 7.44 2j55B1 ALA 77 H -0.28 0.57 0.36 -0.55 8.40 8.50 2j55B1 ALA 77 HA -0.06 0.40 0.88 -0.75 4.34 4.81 2j55B1 ALA 77 HB3 -0.33 -0.03 -0.18 -0.04 1.41 0.83 2j55B1 TYR 78 H 0.05 0.47 0.29 -0.55 8.29 8.55 2j55B1 TYR 78 HA -0.12 0.11 0.69 -0.75 4.56 4.49 2j55B1 TYR 78 HB2 -0.06 0.10 -0.14 -0.04 3.06 2.92 2j55B1 TYR 78 HB3 0.09 -0.09 0.04 -0.04 2.98 2.98 2j55B1 TYR 78 HD2 -0.00 -0.01 -0.10 -0.04 7.15 7.00 2j55B1 TYR 78 HE2 -0.04 0.07 -0.00 -0.04 6.85 6.83 2j55B1 SER 79 H -0.32 0.23 0.21 -0.55 8.46 8.04 2j55B1 SER 79 HA 0.12 0.40 1.06 -0.75 4.49 5.32 2j55B1 SER 79 HB2 0.05 -0.08 0.05 -0.04 3.95 3.93 2j55B1 SER 79 HB3 0.01 0.01 -0.07 -0.04 3.93 3.84 2j55B1 LEU 80 H 0.12 0.60 0.36 -0.55 8.37 8.90 2j55B1 LEU 80 HA -0.21 0.20 0.71 -0.75 4.35 4.29 2j55B1 LEU 80 HB2 0.14 -0.06 0.10 -0.04 1.64 1.78 2j55B1 LEU 80 HB3 -0.59 0.01 -0.01 -0.04 1.64 1.01 2j55B1 LEU 80 HG 0.13 -0.03 -0.35 -0.04 1.64 1.34 2j55B1 LEU 80 HD13 -0.23 -0.01 -0.12 -0.04 0.93 0.53 2j55B1 LEU 80 HD23 -0.19 0.05 0.05 -0.04 0.89 0.76 2j55B1 THR 81 H -0.21 0.74 0.27 -0.55 8.28 8.53 2j55B1 THR 81 HA -0.00 0.26 0.94 -0.75 4.39 4.83 2j55B1 THR 81 HB -0.11 -0.09 0.06 -0.04 4.32 4.14 2j55B1 THR 81 HG23 -0.02 0.01 -0.38 -0.04 1.22 0.79 2j55B1 PHE 82 H 0.21 0.64 0.18 -0.55 8.34 8.81 2j55B1 PHE 82 HA -0.10 0.17 0.62 -0.75 4.62 4.56 2j55B1 PHE 82 HB2 0.01 0.03 0.13 -0.04 3.15 3.28 2j55B1 PHE 82 HB3 0.03 0.03 -0.01 -0.04 3.06 3.07 2j55B1 PHE 82 HD2 -0.09 0.12 -0.01 -0.04 7.28 7.26 2j55B1 PHE 82 HE2 -0.00 -0.00 -0.07 -0.04 7.38 7.26 2j55B1 PHE 82 HZ 0.28 -0.01 -0.11 -0.04 7.32 7.44 2j55B1 THR 83 H -0.04 0.54 0.11 -0.55 8.28 8.35 2j55B1 THR 83 HA 0.03 0.09 0.71 -0.75 4.39 4.46 2j55B1 THR 83 HB -0.01 0.00 0.05 -0.04 4.32 4.31 2j55B1 THR 83 HG23 -0.06 0.02 -0.24 -0.04 1.22 0.90 2j55B1 GLU 84 H 0.11 0.22 0.04 -0.55 8.60 8.43 2j55B1 GLU 84 HA 0.08 0.10 0.75 -0.75 4.29 4.47 2j55B1 GLU 84 HB2 0.05 0.01 -0.17 -0.04 2.09 1.94 2j55B1 GLU 84 HB3 0.14 0.02 0.00 -0.04 1.99 2.12 2j55B1 GLU 84 HG2 0.11 0.17 -0.07 -0.04 2.34 2.51 2j55B1 GLU 84 HG3 0.06 -0.03 0.09 -0.04 2.34 2.42 2j55B1 ALA 85 H 0.09 0.09 0.11 -0.55 8.40 8.15 2j55B1 ALA 85 HA 0.10 0.05 0.26 -0.75 4.34 3.99 2j55B1 ALA 85 HB3 0.04 0.00 0.11 -0.04 1.41 1.52 2j55B1 GLY 86 H -0.03 0.47 0.43 -0.55 8.43 8.76 2j55B1 GLY 86 HA2 -0.14 -0.02 0.43 -0.51 4.01 3.77 2j55B1 GLY 86 HA3 -0.27 0.15 0.46 -0.51 4.01 3.84 2j55B1 THR 87 H -0.41 0.24 0.24 -0.55 8.28 7.80 2j55B1 THR 87 HA -0.33 0.30 1.12 -0.75 4.39 4.73 2j55B1 THR 87 HB -0.14 -0.01 0.14 -0.04 4.32 4.26 2j55B1 THR 87 HG23 -0.08 -0.00 -0.13 -0.04 1.22 0.97 2j55B1 TYR 88 H -0.01 0.57 0.27 -0.55 8.29 8.57 2j55B1 TYR 88 HA 0.19 0.12 0.92 -0.75 4.56 5.03 2j55B1 TYR 88 HB2 0.42 -0.06 0.11 -0.04 3.06 3.48 2j55B1 TYR 88 HB3 0.50 0.02 -0.09 -0.04 2.98 3.36 2j55B1 TYR 88 HD2 0.11 0.03 -0.10 -0.04 7.15 7.15 2j55B1 TYR 88 HE2 0.12 0.06 -0.07 -0.04 6.85 6.91 2j55B1 ASP 89 H 0.22 0.15 0.20 -0.55 8.40 8.41 2j55B1 ASP 89 HA 0.02 0.20 0.78 -0.75 4.63 4.88 2j55B1 ASP 89 HB2 0.04 -0.05 0.08 -0.04 2.71 2.74 2j55B1 ASP 89 HB3 -0.05 0.11 0.15 -0.04 2.70 2.86 2j55B1 TYR 90 H -0.37 0.62 0.40 -0.55 8.29 8.39 2j55B1 TYR 90 HA -0.37 0.22 0.70 -0.75 4.56 4.35 2j55B1 TYR 90 HB2 -1.04 -0.10 -0.11 -0.04 3.06 1.77 2j55B1 TYR 90 HB3 -2.07 0.05 -0.40 -0.04 2.98 0.52 2j55B1 TYR 90 HD2 -0.37 0.07 -0.31 -0.04 7.15 6.50 2j55B1 TYR 90 HE2 -0.87 0.02 -0.33 -0.04 6.85 5.63 2j55B1 HIS 91 H -0.18 0.39 0.32 -0.55 8.41 8.40 2j55B1 HIS 91 HA -0.01 0.26 0.68 -0.75 4.63 4.80 2j55B1 HIS 91 HB2 -0.08 0.22 0.25 -0.04 3.26 3.62 2j55B1 HIS 91 HB3 -0.12 -0.01 -0.03 -0.04 3.20 3.00 2j55B1 HIS 91 HD2 -0.11 0.24 -0.44 -0.04 6.97 6.61 2j55B1 HIS 91 HE1 -0.57 -0.08 -0.10 -0.04 7.75 6.95 2j55B1 CYS 92 H 0.10 0.54 0.17 -0.55 8.50 8.77 2j55B1 CYS 92 HA -0.06 0.15 0.82 -0.75 4.58 4.74 2j55B1 CYS 92 HB2 -0.04 0.07 0.09 -0.04 2.97 3.05 2j55B1 CYS 92 HB3 -0.10 0.10 0.19 -0.04 2.97 3.12 2j55B1 THR 93 H -0.13 0.12 -0.04 -0.55 8.28 7.68 2j55B1 THR 93 HA -0.01 0.05 0.09 -0.75 4.39 3.76 2j55B1 THR 93 HB -0.06 0.02 0.05 -0.04 4.32 4.28 2j55B1 THR 93 HG23 0.07 0.00 -0.13 -0.04 1.22 1.12 2j55B1 PRO 94 HA -0.04 0.12 0.64 -0.51 4.44 4.65 2j55B1 PRO 94 HB2 -0.19 0.03 -0.05 -0.04 2.28 2.03 2j55B1 PRO 94 HB3 -0.12 -0.00 0.05 -0.04 2.02 1.91 2j55B1 PRO 94 HG2 -1.28 0.04 -0.10 -0.04 2.03 0.65 2j55B1 PRO 94 HG3 -0.35 0.07 -0.06 -0.04 2.03 1.65 2j55B1 PRO 94 HD2 -0.26 -0.08 -0.13 -0.04 3.68 3.16 2j55B1 PRO 94 HD3 -0.16 0.10 -0.00 -0.04 3.65 3.54 2j55B1 HIS 95 H -0.26 0.23 -0.52 -0.55 8.41 7.31 2j55B1 HIS 95 HA -0.02 0.23 1.02 -0.75 4.63 5.11 2j55B1 HIS 95 HB2 -0.56 -0.06 0.24 -0.04 3.26 2.84 2j55B1 HIS 95 HB3 -1.46 -0.00 0.10 -0.04 3.20 1.80 2j55B1 HIS 95 HD2 0.12 0.15 -0.28 -0.04 6.97 6.92 2j55B1 HIS 95 HE1 -0.08 0.27 -0.03 -0.04 7.75 7.87 2j55B1 PRO 96 HA -0.00 0.07 0.32 -0.51 4.44 4.32 2j55B1 PRO 96 HB2 0.04 -0.01 -0.11 -0.04 2.28 2.16 2j55B1 PRO 96 HB3 -0.14 0.00 0.04 -0.04 2.02 1.88 2j55B1 PRO 96 HG2 0.04 -0.00 0.03 -0.04 2.03 2.06 2j55B1 PRO 96 HG3 -0.01 0.08 0.02 -0.04 2.03 2.08 2j55B1 PRO 96 HD2 0.19 0.05 0.11 -0.04 3.68 3.99 2j55B1 PRO 96 HD3 0.07 0.25 -0.35 -0.04 3.65 3.58 2j55B1 PHE 97 H 0.16 0.05 -0.42 -0.55 8.34 7.57 2j55B1 PHE 97 HA 0.00 0.08 0.56 -0.75 4.62 4.52 2j55B1 PHE 97 HB2 0.00 0.01 0.09 -0.04 3.15 3.21 2j55B1 PHE 97 HB3 0.01 -0.03 0.06 -0.04 3.06 3.05 2j55B1 PHE 97 HD2 0.02 0.01 -0.12 -0.04 7.28 7.15 2j55B1 PHE 97 HE2 -0.00 0.08 0.04 -0.04 7.38 7.46 2j55B1 PHE 97 HZ -0.21 -0.04 0.00 -0.04 7.32 7.03 2j55B1 MET 98 H -0.61 0.54 -0.05 -0.55 8.47 7.80 2j55B1 MET 98 HA -0.08 0.12 0.86 -0.75 4.52 4.67 2j55B1 MET 98 HB2 -0.28 0.02 0.25 -0.04 2.15 2.10 2j55B1 MET 98 HB3 -0.48 -0.08 -0.02 -0.04 2.03 1.41 2j55B1 MET 98 HG2 -0.32 0.31 -0.00 -0.04 2.63 2.58 2j55B1 MET 98 HG3 -1.19 -0.06 0.03 -0.04 2.56 1.30 2j55B1 MET 98 HE3 -1.04 -0.02 -0.30 -0.04 2.10 0.69 2j55B1 ARG 99 H 0.10 0.25 0.14 -0.55 8.46 8.41 2j55B1 ARG 99 HA -0.05 0.24 1.08 -0.75 4.34 4.85 2j55B1 ARG 99 HB2 -0.03 -0.05 0.06 -0.04 1.90 1.84 2j55B1 ARG 99 HB3 -0.10 0.03 0.12 -0.04 1.80 1.81 2j55B1 ARG 99 HG2 -0.03 0.11 -0.06 -0.04 1.67 1.65 2j55B1 ARG 99 HG3 0.01 -0.05 -0.38 -0.04 1.67 1.20 2j55B1 ARG 99 HD2 -0.03 -0.05 -0.00 -0.04 3.22 3.10 2j55B1 ARG 99 HD3 -0.05 -0.04 0.00 -0.04 3.22 3.09 2j55B1 GLY 100 H -0.78 0.63 0.34 -0.55 8.43 8.07 2j55B1 GLY 100 HA2 -0.32 0.29 0.97 -0.51 4.01 4.44 2j55B1 GLY 100 HA3 -1.22 -0.05 0.25 -0.51 4.01 2.47 2j55B1 LYS 101 H -0.12 0.36 0.18 -0.55 8.42 8.28 2j55B1 LYS 101 HA 0.01 0.15 0.71 -0.75 4.32 4.44 2j55B1 LYS 101 HB2 -0.08 0.05 -0.18 -0.04 1.87 1.63 2j55B1 LYS 101 HB3 -0.04 -0.05 0.16 -0.04 1.79 1.82 2j55B1 LYS 101 HG2 -0.05 -0.03 -0.19 -0.04 1.46 1.15 2j55B1 LYS 101 HG3 -0.02 -0.02 -0.13 -0.04 1.46 1.25 2j55B1 LYS 101 HD2 -0.03 -0.02 -0.09 -0.04 1.69 1.51 2j55B1 LYS 101 HD3 -0.04 -0.03 -0.09 -0.04 1.68 1.48 2j55B1 LYS 101 HE2 -0.05 0.06 -0.11 -0.04 2.99 2.85 2j55B1 LYS 101 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2j55B1 VAL 102 H 0.27 0.69 0.28 -0.55 8.24 8.93 2j55B1 VAL 102 HA -0.01 0.19 0.97 -0.75 4.13 4.52 2j55B1 VAL 102 HB 0.04 0.00 0.12 -0.04 2.12 2.24 2j55B1 VAL 102 HG13 -0.73 -0.01 -0.19 -0.04 0.97 0.01 2j55B1 VAL 102 HG23 0.41 -0.00 -0.12 -0.04 0.95 1.19 2j55B1 VAL 103 H -0.26 1.04 0.27 -0.55 8.24 8.74 2j55B1 VAL 103 HA -0.19 0.18 1.10 -0.75 4.13 4.46 2j55B1 VAL 103 HB -0.83 -0.06 0.13 -0.04 2.12 1.33 2j55B1 VAL 103 HG13 -0.10 -0.01 -0.15 -0.04 0.97 0.68 2j55B1 VAL 103 HG23 -0.35 -0.00 -0.14 -0.04 0.95 0.42 2j55B1 VAL 104 H -0.10 0.85 0.36 -0.55 8.24 8.80 2j55B1 VAL 104 HA -0.05 0.20 0.78 -0.75 4.13 4.31 2j55B1 VAL 104 HB 0.19 0.08 0.13 -0.04 2.12 2.48 2j55B1 VAL 104 HG13 0.13 -0.03 -0.47 -0.04 0.97 0.55 2j55B1 VAL 104 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.66 2j55B1 GLU 105 H 0.01 0.56 0.30 -0.55 8.60 8.93 2j55B1 GLU 105 HA 0.02 0.21 0.68 -0.75 4.29 4.44 2j55B1 GLU 105 HB2 0.03 0.08 0.08 -0.04 2.09 2.24 2j55B1 GLU 105 HB3 0.03 -0.00 0.06 -0.04 1.99 2.03 2j55B1 GLU 105 HG2 0.04 -0.00 -0.09 -0.04 2.34 2.25 2j55B1 GLU 105 HG3 0.02 -0.01 -0.47 -0.04 2.34 1.84