============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 11 1.000 -11.219 8.956 -18.832 -99.200 -91.000 HIS 77 0.900 -9.338 4.246 -2.727 -99.200 -91.000 HIS 93 0.900 3.683 18.762 0.066 -99.200 -91.000 PHE 98 1.000 -6.926 12.499 -9.181 -99.200 -91.000 HIS 100 0.900 -14.149 12.659 -8.252 -99.200 -91.000 TRP 112 1.040 -16.488 29.166 -13.193 -99.200 -91.000 TRP6 112 1.020 -16.788 28.489 -10.939 -99.200 -91.000 HIS 121 0.900 -5.527 22.005 -5.362 -99.200 -91.000 TYR 126 0.840 4.116 32.632 -4.875 -99.200 -91.000 TYR 127 0.840 0.395 31.778 -1.368 -99.200 -91.000 PHE 130 1.000 8.971 30.423 -5.416 -99.200 -91.000 TYR 134 0.840 -1.619 33.387 2.345 -99.200 -91.000 PHE 147 1.000 -18.548 23.689 -6.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b98E1 THR 2 HA 0.03 -0.10 0.19 -0.75 4.39 3.75 2b98E1 THR 2 HB 0.03 -0.03 0.05 -0.04 4.32 4.33 2b98E1 THR 2 HG23 0.10 -0.00 -0.21 -0.04 1.22 1.06 2b98E1 LYS 3 H 0.02 0.03 0.07 -0.55 8.42 7.99 2b98E1 LYS 3 HA -0.02 -0.06 0.47 -0.75 4.32 3.96 2b98E1 LYS 3 HB2 0.20 0.22 0.18 -0.04 1.87 2.43 2b98E1 LYS 3 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 2b98E1 LYS 3 HG2 0.02 -0.06 -0.05 -0.04 1.46 1.34 2b98E1 LYS 3 HG3 -0.22 0.04 -0.03 -0.04 1.46 1.22 2b98E1 LYS 3 HD2 -0.37 0.04 0.04 -0.04 1.69 1.36 2b98E1 LYS 3 HD3 -0.12 -0.07 0.13 -0.04 1.68 1.57 2b98E1 LYS 3 HE2 -0.09 -0.00 0.08 -0.04 2.99 2.93 2b98E1 LYS 3 HE3 -0.05 -0.06 0.06 -0.04 2.99 2.90 2b98E1 LYS 4 H -0.02 0.13 0.23 -0.55 8.42 8.21 2b98E1 LYS 4 HA 0.02 0.37 0.98 -0.75 4.32 4.93 2b98E1 LYS 4 HB2 0.01 -0.01 -0.11 -0.04 1.87 1.72 2b98E1 LYS 4 HB3 -0.00 -0.02 0.14 -0.04 1.79 1.87 2b98E1 LYS 4 HG2 0.00 -0.07 -0.29 -0.04 1.46 1.06 2b98E1 LYS 4 HG3 0.01 0.01 -0.19 -0.04 1.46 1.25 2b98E1 LYS 4 HD2 0.01 -0.05 -0.12 -0.04 1.69 1.48 2b98E1 LYS 4 HD3 0.00 0.05 -0.11 -0.04 1.68 1.58 2b98E1 LYS 4 HE2 0.00 0.40 -0.15 -0.04 2.99 3.20 2b98E1 LYS 4 HE3 0.00 -0.15 -0.19 -0.04 2.99 2.62 2b98E1 VAL 5 H 0.01 0.78 0.35 -0.55 8.24 8.83 2b98E1 VAL 5 HA -0.00 0.24 1.05 -0.75 4.13 4.66 2b98E1 VAL 5 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 2b98E1 VAL 5 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.72 2b98E1 VAL 5 HG23 0.02 0.02 -0.21 -0.04 0.95 0.74 2b98E1 GLY 6 H 0.00 0.66 0.38 -0.55 8.43 8.93 2b98E1 GLY 6 HA2 0.01 0.23 0.99 -0.51 4.01 4.72 2b98E1 GLY 6 HA3 0.00 -0.00 0.36 -0.51 4.01 3.86 2b98E1 ILE 7 H 0.01 0.96 0.40 -0.55 8.25 9.07 2b98E1 ILE 7 HA 0.01 0.15 1.03 -0.75 4.18 4.62 2b98E1 ILE 7 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 2b98E1 ILE 7 HG12 0.01 -0.05 -0.08 -0.04 1.49 1.34 2b98E1 ILE 7 HG13 0.01 0.11 -0.50 -0.04 1.21 0.80 2b98E1 ILE 7 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 2b98E1 ILE 7 HD13 0.01 0.01 -0.19 -0.04 0.88 0.68 2b98E1 VAL 8 H 0.02 0.82 0.35 -0.55 8.24 8.88 2b98E1 VAL 8 HA 0.01 0.37 1.23 -0.75 4.13 4.99 2b98E1 VAL 8 HB 0.02 -0.10 0.12 -0.04 2.12 2.13 2b98E1 VAL 8 HG13 0.01 0.01 -0.06 -0.04 0.97 0.90 2b98E1 VAL 8 HG23 0.01 0.01 -0.26 -0.04 0.95 0.67 2b98E1 ASP 9 H 0.02 0.46 0.37 -0.55 8.40 8.70 2b98E1 ASP 9 HA 0.02 0.34 1.02 -0.75 4.63 5.27 2b98E1 ASP 9 HB2 0.02 -0.10 0.24 -0.04 2.71 2.83 2b98E1 ASP 9 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.63 2b98E1 THR 10 H 0.02 0.15 0.24 -0.55 8.28 8.14 2b98E1 THR 10 HA 0.02 0.53 1.01 -0.75 4.39 5.20 2b98E1 THR 10 HB 0.06 0.11 0.05 -0.04 4.32 4.50 2b98E1 THR 10 HG23 -0.02 0.04 -0.33 -0.04 1.22 0.87 2b98E1 THR 11 H 0.05 0.41 0.39 -0.55 8.28 8.58 2b98E1 THR 11 HA 0.02 0.15 0.81 -0.75 4.39 4.62 2b98E1 THR 11 HB 0.02 0.02 0.08 -0.04 4.32 4.40 2b98E1 THR 11 HG23 0.02 0.02 -0.12 -0.04 1.22 1.09 2b98E1 PHE 12 H 0.17 0.49 0.31 -0.55 8.34 8.76 2b98E1 PHE 12 HA -0.03 0.06 0.47 -0.75 4.62 4.37 2b98E1 PHE 12 HB2 -0.04 0.08 0.22 -0.04 3.15 3.37 2b98E1 PHE 12 HB3 -0.06 -0.14 0.20 -0.04 3.06 3.03 2b98E1 PHE 12 HD2 -0.05 0.04 -0.05 -0.04 7.28 7.18 2b98E1 PHE 12 HE2 -0.04 0.01 0.07 -0.04 7.38 7.38 2b98E1 PHE 12 HZ -0.03 -0.10 0.07 -0.04 7.32 7.22 2b98E1 ALA 13 H 0.10 -0.04 -0.39 -0.55 8.40 7.52 2b98E1 ALA 13 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 2b98E1 ALA 13 HB3 0.01 0.01 0.04 -0.04 1.41 1.44 2b98E1 ARG 14 H -0.05 0.07 0.18 -0.55 8.46 8.10 2b98E1 ARG 14 HA -0.08 0.25 0.77 -0.75 4.34 4.53 2b98E1 ARG 14 HB2 -0.05 -0.04 0.10 -0.04 1.90 1.87 2b98E1 ARG 14 HB3 -0.05 -0.01 0.20 -0.04 1.80 1.89 2b98E1 ARG 14 HG2 -0.16 0.10 -0.01 -0.04 1.67 1.57 2b98E1 ARG 14 HG3 -0.20 0.03 -0.01 -0.04 1.67 1.44 2b98E1 ARG 14 HD2 -0.14 -0.02 0.02 -0.04 3.22 3.03 2b98E1 ARG 14 HD3 -0.08 -0.04 0.01 -0.04 3.22 3.07 2b98E1 VAL 15 H -0.02 0.08 -0.11 -0.55 8.24 7.64 2b98E1 VAL 15 HA -0.01 0.18 0.72 -0.75 4.13 4.27 2b98E1 VAL 15 HB 0.00 -0.05 -0.09 -0.04 2.12 1.94 2b98E1 VAL 15 HG13 0.00 0.04 -0.12 -0.04 0.97 0.86 2b98E1 VAL 15 HG23 0.01 0.01 -0.35 -0.04 0.95 0.58 2b98E1 ASP 16 H -0.00 0.21 0.05 -0.55 8.40 8.11 2b98E1 ASP 16 HA -0.00 0.09 0.69 -0.75 4.63 4.66 2b98E1 ASP 16 HB2 -0.00 0.10 0.07 -0.04 2.71 2.84 2b98E1 ASP 16 HB3 -0.00 0.04 0.16 -0.04 2.70 2.86 2b98E1 MET 17 H 0.00 0.21 0.14 -0.55 8.47 8.28 2b98E1 MET 17 HA -0.01 0.20 0.59 -0.75 4.52 4.55 2b98E1 MET 17 HB2 0.01 -0.01 0.03 -0.04 2.15 2.14 2b98E1 MET 17 HB3 0.01 0.05 0.00 -0.04 2.03 2.05 2b98E1 MET 17 HG2 -0.01 0.03 -0.30 -0.04 2.63 2.30 2b98E1 MET 17 HG3 0.00 0.03 -0.22 -0.04 2.56 2.33 2b98E1 MET 17 HE3 0.02 0.03 -0.11 -0.04 2.10 1.99 2b98E1 ALA 18 H 0.00 0.05 0.00 -0.55 8.40 7.91 2b98E1 ALA 18 HA 0.01 0.12 0.29 -0.75 4.34 4.01 2b98E1 ALA 18 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 2b98E1 SER 19 H -0.00 0.09 -0.28 -0.55 8.46 7.72 2b98E1 SER 19 HA -0.00 0.10 0.23 -0.75 4.49 4.06 2b98E1 SER 19 HB2 -0.01 0.03 -0.03 -0.04 3.95 3.90 2b98E1 SER 19 HB3 -0.00 0.08 -0.02 -0.04 3.93 3.94 2b98E1 ILE 20 H -0.01 0.00 -0.37 -0.55 8.25 7.32 2b98E1 ILE 20 HA -0.02 0.08 0.48 -0.75 4.18 3.97 2b98E1 ILE 20 HB -0.03 0.07 -0.08 -0.04 1.89 1.81 2b98E1 ILE 20 HG12 -0.02 0.21 0.12 -0.04 1.49 1.76 2b98E1 ILE 20 HG13 -0.04 -0.04 0.10 -0.04 1.21 1.19 2b98E1 ILE 20 HG23 -0.06 0.01 -0.00 -0.04 0.93 0.85 2b98E1 ILE 20 HD13 -0.02 0.14 -0.00 -0.04 0.88 0.97 2b98E1 ALA 21 H -0.00 0.32 -0.16 -0.55 8.40 8.02 2b98E1 ALA 21 HA 0.00 0.08 0.30 -0.75 4.34 3.97 2b98E1 ALA 21 HB3 0.02 0.01 0.05 -0.04 1.41 1.44 2b98E1 ILE 22 H 0.00 0.58 -0.05 -0.55 8.25 8.23 2b98E1 ILE 22 HA 0.01 0.07 0.41 -0.75 4.18 3.92 2b98E1 ILE 22 HB 0.00 0.02 0.05 -0.04 1.89 1.92 2b98E1 ILE 22 HG12 0.01 0.05 -0.08 -0.04 1.49 1.43 2b98E1 ILE 22 HG13 0.01 -0.03 -0.06 -0.04 1.21 1.09 2b98E1 ILE 22 HG23 0.00 0.01 -0.19 -0.04 0.93 0.72 2b98E1 ILE 22 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 2b98E1 LYS 23 H -0.01 0.43 -0.25 -0.55 8.42 8.04 2b98E1 LYS 23 HA -0.01 0.03 0.33 -0.75 4.32 3.91 2b98E1 LYS 23 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 2b98E1 LYS 23 HB3 -0.02 0.07 0.17 -0.04 1.79 1.97 2b98E1 LYS 23 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.23 2b98E1 LYS 23 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.41 2b98E1 LYS 23 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2b98E1 LYS 23 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.58 2b98E1 LYS 23 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 2b98E1 LYS 23 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 2b98E1 LYS 24 H -0.02 0.55 -0.20 -0.55 8.42 8.20 2b98E1 LYS 24 HA -0.04 0.01 0.47 -0.75 4.32 4.00 2b98E1 LYS 24 HB2 -0.03 0.05 0.13 -0.04 1.87 1.98 2b98E1 LYS 24 HB3 -0.01 0.09 0.09 -0.04 1.79 1.92 2b98E1 LYS 24 HG2 -0.03 0.11 0.04 -0.04 1.46 1.54 2b98E1 LYS 24 HG3 -0.05 -0.01 -0.12 -0.04 1.46 1.23 2b98E1 LYS 24 HD2 -0.05 -0.01 0.04 -0.04 1.69 1.63 2b98E1 LYS 24 HD3 -0.05 -0.05 -0.01 -0.04 1.68 1.54 2b98E1 LYS 24 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.85 2b98E1 LYS 24 HE3 -0.11 0.01 -0.01 -0.04 2.99 2.84 2b98E1 LEU 25 H 0.00 0.48 -0.18 -0.55 8.37 8.12 2b98E1 LEU 25 HA 0.04 0.02 0.38 -0.75 4.35 4.03 2b98E1 LEU 25 HB2 0.02 0.09 0.19 -0.04 1.64 1.90 2b98E1 LEU 25 HB3 0.04 0.05 -0.10 -0.04 1.64 1.60 2b98E1 LEU 25 HG 0.06 0.01 -0.08 -0.04 1.64 1.59 2b98E1 LEU 25 HD13 0.07 -0.04 -0.05 -0.04 0.93 0.88 2b98E1 LEU 25 HD23 0.03 0.02 -0.13 -0.04 0.89 0.77 2b98E1 LYS 26 H 0.00 0.53 -0.14 -0.55 8.42 8.26 2b98E1 LYS 26 HA 0.01 0.22 0.19 -0.75 4.32 3.99 2b98E1 LYS 26 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.84 2b98E1 LYS 26 HB3 -0.00 0.00 0.01 -0.04 1.79 1.76 2b98E1 LYS 26 HG2 0.01 -0.03 -0.07 -0.04 1.46 1.33 2b98E1 LYS 26 HG3 0.00 0.15 -0.05 -0.04 1.46 1.52 2b98E1 LYS 26 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 2b98E1 LYS 26 HD3 0.01 0.14 -0.04 -0.04 1.68 1.74 2b98E1 LYS 26 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 2b98E1 LYS 26 HE3 0.00 -0.08 -0.10 -0.04 2.99 2.78 2b98E1 GLU 27 H -0.03 0.38 -0.30 -0.55 8.60 8.10 2b98E1 GLU 27 HA -0.05 0.07 0.61 -0.75 4.29 4.17 2b98E1 GLU 27 HB2 -0.04 -0.08 0.07 -0.04 2.09 1.99 2b98E1 GLU 27 HB3 -0.04 0.24 0.14 -0.04 1.99 2.29 2b98E1 GLU 27 HG2 -0.09 0.11 -0.23 -0.04 2.34 2.08 2b98E1 GLU 27 HG3 -0.07 -0.06 -0.09 -0.04 2.34 2.08 2b98E1 LEU 28 H -0.07 0.37 -0.29 -0.55 8.37 7.84 2b98E1 LEU 28 HA -0.25 0.01 0.57 -0.75 4.35 3.93 2b98E1 LEU 28 HB2 -0.07 0.11 0.16 -0.04 1.64 1.80 2b98E1 LEU 28 HB3 -0.49 -0.08 0.02 -0.04 1.64 1.05 2b98E1 LEU 28 HG -0.19 0.09 0.04 -0.04 1.64 1.54 2b98E1 LEU 28 HD13 -0.20 -0.04 -0.08 -0.04 0.93 0.56 2b98E1 LEU 28 HD23 -0.50 -0.02 0.00 -0.04 0.89 0.33 2b98E1 SER 29 H -0.02 0.46 -0.29 -0.55 8.46 8.07 2b98E1 SER 29 HA -0.07 0.11 0.63 -0.75 4.49 4.40 2b98E1 SER 29 HB2 0.11 -0.02 -0.19 -0.04 3.95 3.81 2b98E1 SER 29 HB3 0.08 -0.05 0.18 -0.04 3.93 4.09 2b98E1 PRO 30 HA -0.01 0.24 0.41 -0.51 4.44 4.57 2b98E1 PRO 30 HB2 -0.02 -0.04 0.02 -0.04 2.28 2.20 2b98E1 PRO 30 HB3 -0.02 -0.04 0.12 -0.04 2.02 2.05 2b98E1 PRO 30 HG2 -0.04 -0.05 0.05 -0.04 2.03 1.96 2b98E1 PRO 30 HG3 -0.04 0.11 0.09 -0.04 2.03 2.15 2b98E1 PRO 30 HD2 -0.06 0.03 0.10 -0.04 3.68 3.72 2b98E1 PRO 30 HD3 -0.06 0.22 -0.19 -0.04 3.65 3.58 2b98E1 ASN 31 H -0.01 0.00 -0.54 -0.55 8.53 7.43 2b98E1 ASN 31 HA 0.01 0.15 0.76 -0.75 4.76 4.92 2b98E1 ASN 31 HB2 -0.01 -0.05 0.01 -0.04 2.88 2.79 2b98E1 ASN 31 HB3 0.01 0.09 0.05 -0.04 2.79 2.90 2b98E1 ASN 31 HD21 -0.00 -0.07 -0.01 -0.04 7.03 6.91 2b98E1 ASN 31 HD22 0.00 0.06 0.02 -0.04 7.74 7.79 2b98E1 ILE 32 H 0.04 0.35 -0.02 -0.55 8.25 8.07 2b98E1 ILE 32 HA 0.09 0.25 0.45 -0.75 4.18 4.22 2b98E1 ILE 32 HB 0.07 -0.03 -0.20 -0.04 1.89 1.69 2b98E1 ILE 32 HG12 0.10 -0.05 -0.08 -0.04 1.49 1.43 2b98E1 ILE 32 HG13 0.05 0.52 0.17 -0.04 1.21 1.91 2b98E1 ILE 32 HG23 0.21 -0.02 -0.03 -0.04 0.93 1.05 2b98E1 ILE 32 HD13 0.04 -0.08 -0.30 -0.04 0.88 0.50 2b98E1 LYS 33 H 0.04 0.64 0.31 -0.55 8.42 8.86 2b98E1 LYS 33 HA 0.02 0.08 0.77 -0.75 4.32 4.44 2b98E1 LYS 33 HB2 0.02 -0.13 0.04 -0.04 1.87 1.76 2b98E1 LYS 33 HB3 0.01 -0.07 0.02 -0.04 1.79 1.72 2b98E1 LYS 33 HG2 0.02 0.08 -0.00 -0.04 1.46 1.52 2b98E1 LYS 33 HG3 0.03 0.17 -0.10 -0.04 1.46 1.52 2b98E1 LYS 33 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 2b98E1 LYS 33 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.54 2b98E1 LYS 33 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.86 2b98E1 LYS 33 HE3 0.01 0.09 -0.01 -0.04 2.99 3.04 2b98E1 ILE 34 H 0.01 0.21 0.16 -0.55 8.25 8.08 2b98E1 ILE 34 HA 0.02 0.26 1.06 -0.75 4.18 4.76 2b98E1 ILE 34 HB 0.01 0.01 0.04 -0.04 1.89 1.91 2b98E1 ILE 34 HG12 0.02 0.03 -0.10 -0.04 1.49 1.40 2b98E1 ILE 34 HG13 0.03 0.13 -0.53 -0.04 1.21 0.80 2b98E1 ILE 34 HG23 0.01 -0.04 -0.25 -0.04 0.93 0.61 2b98E1 ILE 34 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 2b98E1 ILE 35 H 0.01 0.84 0.36 -0.55 8.25 8.91 2b98E1 ILE 35 HA 0.01 0.13 1.01 -0.75 4.18 4.57 2b98E1 ILE 35 HB 0.00 -0.06 0.09 -0.04 1.89 1.89 2b98E1 ILE 35 HG12 0.01 -0.02 -0.31 -0.04 1.49 1.12 2b98E1 ILE 35 HG13 0.00 0.08 -0.12 -0.04 1.21 1.13 2b98E1 ILE 35 HG23 0.00 0.00 -0.09 -0.04 0.93 0.81 2b98E1 ILE 35 HD13 0.01 0.07 -0.18 -0.04 0.88 0.74 2b98E1 ARG 36 H 0.01 0.20 0.18 -0.55 8.46 8.29 2b98E1 ARG 36 HA 0.01 0.33 1.05 -0.75 4.34 4.97 2b98E1 ARG 36 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 2b98E1 ARG 36 HB3 0.01 -0.04 -0.08 -0.04 1.80 1.65 2b98E1 ARG 36 HG2 0.01 0.05 0.02 -0.04 1.67 1.70 2b98E1 ARG 36 HG3 0.01 0.02 -0.14 -0.04 1.67 1.52 2b98E1 ARG 36 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.06 2b98E1 ARG 36 HD3 0.00 0.02 -0.06 -0.04 3.22 3.15 2b98E1 LYS 37 H 0.01 0.61 0.39 -0.55 8.42 8.87 2b98E1 LYS 37 HA 0.01 0.09 0.52 -0.75 4.32 4.18 2b98E1 LYS 37 HB2 0.00 0.04 -0.15 -0.04 1.87 1.73 2b98E1 LYS 37 HB3 0.01 -0.06 -0.04 -0.04 1.79 1.65 2b98E1 LYS 37 HG2 0.00 -0.00 0.03 -0.04 1.46 1.45 2b98E1 LYS 37 HG3 0.00 0.06 0.07 -0.04 1.46 1.55 2b98E1 LYS 37 HD2 0.00 0.05 -0.07 -0.04 1.69 1.64 2b98E1 LYS 37 HD3 0.00 -0.07 -0.10 -0.04 1.68 1.47 2b98E1 LYS 37 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 2b98E1 LYS 37 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2b98E1 THR 38 H 0.01 0.22 0.12 -0.55 8.28 8.08 2b98E1 THR 38 HA 0.01 0.22 0.99 -0.75 4.39 4.86 2b98E1 THR 38 HB 0.01 0.00 0.03 -0.04 4.32 4.32 2b98E1 THR 38 HG23 0.01 -0.01 -0.33 -0.04 1.22 0.85 2b98E1 VAL 39 H 0.01 0.70 0.35 -0.55 8.24 8.75 2b98E1 VAL 39 HA 0.01 0.24 0.88 -0.75 4.13 4.51 2b98E1 VAL 39 HB -0.00 -0.11 0.07 -0.04 2.12 2.04 2b98E1 VAL 39 HG13 0.00 0.04 -0.16 -0.04 0.97 0.81 2b98E1 VAL 39 HG23 0.00 0.01 -0.22 -0.04 0.95 0.71 2b98E1 PRO 40 HA 0.04 0.05 0.59 -0.51 4.44 4.60 2b98E1 PRO 40 HB2 0.00 -0.03 0.09 -0.04 2.28 2.30 2b98E1 PRO 40 HB3 0.02 0.09 0.13 -0.04 2.02 2.22 2b98E1 PRO 40 HG2 -0.01 0.01 0.13 -0.04 2.03 2.13 2b98E1 PRO 40 HG3 0.00 0.12 0.11 -0.04 2.03 2.22 2b98E1 PRO 40 HD2 0.00 0.15 0.27 -0.04 3.68 4.05 2b98E1 PRO 40 HD3 0.01 0.22 0.16 -0.04 3.65 3.99 2b98E1 GLY 41 H -0.02 0.21 -0.02 -0.55 8.43 8.05 2b98E1 GLY 41 HA2 -0.07 0.18 0.90 -0.51 4.01 4.50 2b98E1 GLY 41 HA3 -0.15 0.04 0.21 -0.51 4.01 3.60 2b98E1 ILE 42 H -0.28 0.17 0.13 -0.55 8.25 7.72 2b98E1 ILE 42 HA -0.12 0.16 0.40 -0.75 4.18 3.87 2b98E1 ILE 42 HB -0.33 -0.04 0.11 -0.04 1.89 1.59 2b98E1 ILE 42 HG12 -0.59 0.08 -0.04 -0.04 1.49 0.90 2b98E1 ILE 42 HG13 -0.41 0.05 0.00 -0.04 1.21 0.81 2b98E1 ILE 42 HG23 -0.19 -0.00 -0.19 -0.04 0.93 0.51 2b98E1 ILE 42 HD13 -0.68 -0.01 -0.14 -0.04 0.88 0.01 2b98E1 LYS 43 H -0.13 0.06 -0.13 -0.55 8.42 7.66 2b98E1 LYS 43 HA -0.03 0.15 0.46 -0.75 4.32 4.15 2b98E1 LYS 43 HB2 -0.07 -0.03 0.00 -0.04 1.87 1.73 2b98E1 LYS 43 HB3 -0.04 0.09 0.06 -0.04 1.79 1.86 2b98E1 LYS 43 HG2 -0.06 0.07 -0.00 -0.04 1.46 1.42 2b98E1 LYS 43 HG3 -0.10 -0.09 0.03 -0.04 1.46 1.25 2b98E1 LYS 43 HD2 -0.04 0.04 -0.00 -0.04 1.69 1.65 2b98E1 LYS 43 HD3 -0.04 0.05 0.01 -0.04 1.68 1.66 2b98E1 LYS 43 HE2 -0.07 -0.08 0.02 -0.04 2.99 2.82 2b98E1 LYS 43 HE3 -0.06 0.00 -0.00 -0.04 2.99 2.89 2b98E1 ASP 44 H -0.05 0.24 -0.59 -0.55 8.40 7.46 2b98E1 ASP 44 HA -0.02 0.15 0.58 -0.75 4.63 4.59 2b98E1 ASP 44 HB2 -0.02 0.08 0.04 -0.04 2.71 2.77 2b98E1 ASP 44 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 2b98E1 LEU 45 H -0.00 0.30 -0.32 -0.55 8.37 7.80 2b98E1 LEU 45 HA 0.02 0.04 0.30 -0.75 4.35 3.95 2b98E1 LEU 45 HB2 0.07 0.23 0.13 -0.04 1.64 2.03 2b98E1 LEU 45 HB3 0.08 -0.03 -0.10 -0.04 1.64 1.55 2b98E1 LEU 45 HG 0.00 -0.04 -0.06 -0.04 1.64 1.50 2b98E1 LEU 45 HD13 0.12 0.00 -0.20 -0.04 0.93 0.81 2b98E1 LEU 45 HD23 0.04 0.01 -0.18 -0.04 0.89 0.72 2b98E1 PRO 46 HA 0.00 0.07 0.23 -0.51 4.44 4.24 2b98E1 PRO 46 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 2b98E1 PRO 46 HB3 -0.01 0.09 -0.24 -0.04 2.02 1.82 2b98E1 PRO 46 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 2b98E1 PRO 46 HG3 0.03 0.10 0.05 -0.04 2.03 2.17 2b98E1 PRO 46 HD2 0.00 0.29 -0.24 -0.04 3.68 3.70 2b98E1 PRO 46 HD3 0.03 0.17 0.08 -0.04 3.65 3.90 2b98E1 VAL 47 H -0.00 0.19 -0.21 -0.55 8.24 7.67 2b98E1 VAL 47 HA -0.01 0.11 0.45 -0.75 4.13 3.93 2b98E1 VAL 47 HB -0.01 0.04 0.00 -0.04 2.12 2.11 2b98E1 VAL 47 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 2b98E1 VAL 47 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 2b98E1 ALA 48 H -0.00 0.27 -0.20 -0.55 8.40 7.93 2b98E1 ALA 48 HA -0.00 0.03 0.42 -0.75 4.34 4.03 2b98E1 ALA 48 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 2b98E1 CYS 49 H 0.01 0.70 -0.08 -0.55 8.50 8.58 2b98E1 CYS 49 HA 0.00 0.01 0.38 -0.75 4.58 4.22 2b98E1 CYS 49 HB2 -0.00 0.10 0.04 -0.04 2.97 3.07 2b98E1 CYS 49 HB3 -0.00 0.03 -0.12 -0.04 2.97 2.83 2b98E1 LYS 50 H -0.01 0.44 -0.21 -0.55 8.42 8.09 2b98E1 LYS 50 HA -0.01 0.11 0.33 -0.75 4.32 4.00 2b98E1 LYS 50 HB2 -0.01 0.06 0.12 -0.04 1.87 2.00 2b98E1 LYS 50 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.83 2b98E1 LYS 50 HG2 -0.01 -0.04 -0.12 -0.04 1.46 1.24 2b98E1 LYS 50 HG3 -0.02 0.12 0.02 -0.04 1.46 1.55 2b98E1 LYS 50 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.69 2b98E1 LYS 50 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.55 2b98E1 LYS 50 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2b98E1 LYS 50 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.83 2b98E1 LYS 51 H -0.00 0.61 -0.09 -0.55 8.42 8.38 2b98E1 LYS 51 HA -0.01 0.01 0.46 -0.75 4.32 4.03 2b98E1 LYS 51 HB2 -0.00 0.12 0.14 -0.04 1.87 2.09 2b98E1 LYS 51 HB3 -0.00 -0.05 -0.02 -0.04 1.79 1.67 2b98E1 LYS 51 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.39 2b98E1 LYS 51 HG3 -0.00 0.11 0.09 -0.04 1.46 1.61 2b98E1 LYS 51 HD2 -0.00 -0.08 -0.10 -0.04 1.69 1.47 2b98E1 LYS 51 HD3 -0.00 -0.02 -0.11 -0.04 1.68 1.50 2b98E1 LYS 51 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2b98E1 LYS 51 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 2b98E1 LEU 52 H -0.00 0.47 -0.35 -0.55 8.37 7.95 2b98E1 LEU 52 HA -0.00 -0.02 0.37 -0.75 4.35 3.95 2b98E1 LEU 52 HB2 0.00 0.17 0.13 -0.04 1.64 1.91 2b98E1 LEU 52 HB3 -0.00 -0.01 -0.08 -0.04 1.64 1.52 2b98E1 LEU 52 HG 0.00 -0.02 -0.05 -0.04 1.64 1.54 2b98E1 LEU 52 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 2b98E1 LEU 52 HD23 0.00 -0.03 -0.18 -0.04 0.89 0.64 2b98E1 LEU 53 H -0.01 0.37 -0.28 -0.55 8.37 7.91 2b98E1 LEU 53 HA -0.01 0.12 0.43 -0.75 4.35 4.14 2b98E1 LEU 53 HB2 -0.01 0.06 0.11 -0.04 1.64 1.76 2b98E1 LEU 53 HB3 -0.01 0.04 -0.03 -0.04 1.64 1.59 2b98E1 LEU 53 HG -0.01 0.05 -0.08 -0.04 1.64 1.56 2b98E1 LEU 53 HD13 -0.02 -0.01 -0.18 -0.04 0.93 0.69 2b98E1 LEU 53 HD23 -0.01 -0.01 -0.28 -0.04 0.89 0.55 2b98E1 GLU 54 H -0.01 0.43 -0.07 -0.55 8.60 8.40 2b98E1 GLU 54 HA -0.01 0.19 0.57 -0.75 4.29 4.28 2b98E1 GLU 54 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 2b98E1 GLU 54 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 2b98E1 GLU 54 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.24 2b98E1 GLU 54 HG3 -0.01 0.05 -0.04 -0.04 2.34 2.30 2b98E1 GLU 55 H -0.00 0.59 0.04 -0.55 8.60 8.68 2b98E1 GLU 55 HA -0.00 0.17 0.83 -0.75 4.29 4.54 2b98E1 GLU 55 HB2 -0.00 0.06 0.01 -0.04 2.09 2.12 2b98E1 GLU 55 HB3 -0.00 -0.06 0.07 -0.04 1.99 1.96 2b98E1 GLU 55 HG2 -0.00 0.01 -0.10 -0.04 2.34 2.20 2b98E1 GLU 55 HG3 -0.00 0.02 0.09 -0.04 2.34 2.40 2b98E1 GLU 56 H -0.00 0.25 -0.07 -0.55 8.60 8.22 2b98E1 GLU 56 HA -0.00 0.19 0.81 -0.75 4.29 4.54 2b98E1 GLU 56 HB2 -0.00 0.16 0.10 -0.04 2.09 2.31 2b98E1 GLU 56 HB3 0.00 -0.03 0.10 -0.04 1.99 2.01 2b98E1 GLU 56 HG2 -0.00 -0.01 -0.19 -0.04 2.34 2.10 2b98E1 GLU 56 HG3 0.00 -0.05 -0.08 -0.04 2.34 2.17 2b98E1 GLY 57 H -0.00 0.09 -0.38 -0.55 8.43 7.59 2b98E1 GLY 57 HA2 -0.01 0.11 0.19 -0.51 4.01 3.80 2b98E1 GLY 57 HA3 -0.00 -0.01 0.30 -0.51 4.01 3.78 2b98E1 CYS 58 H -0.00 0.32 -0.19 -0.55 8.50 8.08 2b98E1 CYS 58 HA -0.01 0.02 0.45 -0.75 4.58 4.28 2b98E1 CYS 58 HB2 -0.00 0.05 -0.33 -0.04 2.97 2.65 2b98E1 CYS 58 HB3 -0.00 -0.01 -0.16 -0.04 2.97 2.75 2b98E1 ASP 59 H -0.02 0.36 0.34 -0.55 8.40 8.53 2b98E1 ASP 59 HA -0.02 0.10 0.54 -0.75 4.63 4.49 2b98E1 ASP 59 HB2 -0.05 0.11 0.23 -0.04 2.71 2.96 2b98E1 ASP 59 HB3 -0.06 -0.02 0.14 -0.04 2.70 2.72 2b98E1 ILE 60 H -0.01 0.25 -0.02 -0.55 8.25 7.92 2b98E1 ILE 60 HA 0.02 0.25 0.61 -0.75 4.18 4.30 2b98E1 ILE 60 HB -0.01 0.13 -0.19 -0.04 1.89 1.77 2b98E1 ILE 60 HG12 0.01 -0.04 -0.14 -0.04 1.49 1.28 2b98E1 ILE 60 HG13 0.06 0.11 0.05 -0.04 1.21 1.38 2b98E1 ILE 60 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.70 2b98E1 ILE 60 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 2b98E1 VAL 61 H 0.01 0.49 0.25 -0.55 8.24 8.44 2b98E1 VAL 61 HA 0.00 0.29 1.05 -0.75 4.13 4.72 2b98E1 VAL 61 HB -0.00 0.02 0.02 -0.04 2.12 2.11 2b98E1 VAL 61 HG13 0.00 -0.05 -0.27 -0.04 0.97 0.61 2b98E1 VAL 61 HG23 -0.00 0.02 -0.23 -0.04 0.95 0.70 2b98E1 MET 62 H 0.01 0.79 0.36 -0.55 8.47 9.09 2b98E1 MET 62 HA -0.02 0.18 0.97 -0.75 4.52 4.90 2b98E1 MET 62 HB2 0.01 -0.05 0.22 -0.04 2.15 2.29 2b98E1 MET 62 HB3 0.00 -0.01 -0.00 -0.04 2.03 1.98 2b98E1 MET 62 HG2 0.00 0.03 -0.07 -0.04 2.63 2.54 2b98E1 MET 62 HG3 0.01 0.05 -0.15 -0.04 2.56 2.43 2b98E1 MET 62 HE3 0.05 0.01 -0.14 -0.04 2.10 1.98 2b98E1 ALA 63 H -0.02 0.57 0.11 -0.55 8.40 8.50 2b98E1 ALA 63 HA 0.05 0.20 0.91 -0.75 4.34 4.75 2b98E1 ALA 63 HB3 0.04 -0.02 -0.05 -0.04 1.41 1.35 2b98E1 LEU 64 H 0.06 0.92 0.39 -0.55 8.37 9.20 2b98E1 LEU 64 HA 0.12 0.32 1.00 -0.75 4.35 5.03 2b98E1 LEU 64 HB2 0.03 -0.14 0.19 -0.04 1.64 1.68 2b98E1 LEU 64 HB3 0.04 -0.03 0.07 -0.04 1.64 1.68 2b98E1 LEU 64 HG 0.03 0.17 -0.16 -0.04 1.64 1.64 2b98E1 LEU 64 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.67 2b98E1 LEU 64 HD23 0.03 0.00 -0.30 -0.04 0.89 0.58 2b98E1 GLY 65 H 0.12 0.83 0.43 -0.55 8.43 9.27 2b98E1 GLY 65 HA2 -0.12 0.03 0.84 -0.51 4.01 4.24 2b98E1 GLY 65 HA3 -0.50 -0.00 0.19 -0.51 4.01 3.19 2b98E1 MET 66 H -0.10 0.10 0.04 -0.55 8.47 7.96 2b98E1 MET 66 HA -0.09 0.43 0.94 -0.75 4.52 5.05 2b98E1 MET 66 HB2 -0.00 -0.05 0.03 -0.04 2.15 2.08 2b98E1 MET 66 HB3 0.03 -0.08 0.24 -0.04 2.03 2.18 2b98E1 MET 66 HG2 -0.00 -0.07 0.02 -0.04 2.63 2.53 2b98E1 MET 66 HG3 -0.00 0.45 0.13 -0.04 2.56 3.09 2b98E1 MET 66 HE3 0.01 0.02 -0.06 -0.04 2.10 2.03 2b98E1 PRO 67 HA -0.04 -0.03 0.61 -0.51 4.44 4.47 2b98E1 PRO 67 HB2 -0.26 0.10 -0.05 -0.04 2.28 2.03 2b98E1 PRO 67 HB3 -0.20 0.02 0.02 -0.04 2.02 1.83 2b98E1 PRO 67 HG2 -0.90 0.07 -0.09 -0.04 2.03 1.07 2b98E1 PRO 67 HG3 -0.57 0.00 -0.06 -0.04 2.03 1.36 2b98E1 PRO 67 HD2 -0.34 0.21 -0.38 -0.04 3.68 3.13 2b98E1 PRO 67 HD3 -0.43 0.10 -0.40 -0.04 3.65 2.87 2b98E1 GLY 68 H 0.16 0.04 0.17 -0.55 8.43 8.26 2b98E1 GLY 68 HA2 0.10 0.14 0.46 -0.51 4.01 4.20 2b98E1 GLY 68 HA3 0.15 -0.03 0.40 -0.51 4.01 4.03 2b98E1 LYS 69 H 0.07 0.13 0.19 -0.55 8.42 8.25 2b98E1 LYS 69 HA 0.09 0.11 0.48 -0.75 4.32 4.25 2b98E1 LYS 69 HB2 0.05 0.00 0.05 -0.04 1.87 1.93 2b98E1 LYS 69 HB3 0.05 0.09 0.05 -0.04 1.79 1.94 2b98E1 LYS 69 HG2 0.05 -0.10 0.02 -0.04 1.46 1.40 2b98E1 LYS 69 HG3 0.04 0.02 0.08 -0.04 1.46 1.56 2b98E1 LYS 69 HD2 0.04 0.03 -0.08 -0.04 1.69 1.65 2b98E1 LYS 69 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 2b98E1 LYS 69 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 2b98E1 LYS 69 HE3 0.06 0.06 -0.29 -0.04 2.99 2.77 2b98E1 ALA 70 H 0.06 -0.03 0.01 -0.55 8.40 7.89 2b98E1 ALA 70 HA 0.04 0.16 0.28 -0.75 4.34 4.07 2b98E1 ALA 70 HB3 0.04 -0.00 0.13 -0.04 1.41 1.54 2b98E1 GLU 71 H 0.03 0.21 0.19 -0.55 8.60 8.49 2b98E1 GLU 71 HA 0.04 0.16 0.54 -0.75 4.29 4.27 2b98E1 GLU 71 HB2 0.02 0.10 0.14 -0.04 2.09 2.31 2b98E1 GLU 71 HB3 0.02 -0.02 0.16 -0.04 1.99 2.12 2b98E1 GLU 71 HG2 0.02 0.02 -0.08 -0.04 2.34 2.26 2b98E1 GLU 71 HG3 0.03 -0.05 -0.10 -0.04 2.34 2.18 2b98E1 LYS 72 H 0.03 0.06 -0.14 -0.55 8.42 7.81 2b98E1 LYS 72 HA 0.02 0.17 0.51 -0.75 4.32 4.26 2b98E1 LYS 72 HB2 0.02 0.06 0.11 -0.04 1.87 2.01 2b98E1 LYS 72 HB3 0.02 -0.08 0.03 -0.04 1.79 1.72 2b98E1 LYS 72 HG2 0.00 -0.03 -0.19 -0.04 1.46 1.20 2b98E1 LYS 72 HG3 0.01 0.06 0.05 -0.04 1.46 1.54 2b98E1 LYS 72 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 2b98E1 LYS 72 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 2b98E1 LYS 72 HE2 0.02 0.06 -0.01 -0.04 2.99 3.02 2b98E1 LYS 72 HE3 0.02 -0.08 -0.02 -0.04 2.99 2.87 2b98E1 ASP 73 H 0.04 0.06 -0.31 -0.55 8.40 7.65 2b98E1 ASP 73 HA -0.02 0.03 0.48 -0.75 4.63 4.37 2b98E1 ASP 73 HB2 0.07 0.39 -0.19 -0.04 2.71 2.94 2b98E1 ASP 73 HB3 0.03 -0.12 0.01 -0.04 2.70 2.58 2b98E1 LYS 74 H 0.07 0.42 -0.24 -0.55 8.42 8.12 2b98E1 LYS 74 HA 0.16 0.02 0.41 -0.75 4.32 4.15 2b98E1 LYS 74 HB2 0.07 0.07 0.14 -0.04 1.87 2.10 2b98E1 LYS 74 HB3 0.09 0.02 0.01 -0.04 1.79 1.86 2b98E1 LYS 74 HG2 0.23 -0.05 -0.01 -0.04 1.46 1.59 2b98E1 LYS 74 HG3 0.12 0.16 -0.06 -0.04 1.46 1.64 2b98E1 LYS 74 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 2b98E1 LYS 74 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 2b98E1 LYS 74 HE2 0.03 -0.13 0.06 -0.04 2.99 2.92 2b98E1 LYS 74 HE3 0.03 0.04 0.04 -0.04 2.99 3.05 2b98E1 VAL 75 H 0.06 0.34 -0.32 -0.55 8.24 7.76 2b98E1 VAL 75 HA 0.12 0.08 0.52 -0.75 4.13 4.10 2b98E1 VAL 75 HB 0.04 0.11 0.19 -0.04 2.12 2.42 2b98E1 VAL 75 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.92 2b98E1 VAL 75 HG23 0.04 0.09 0.07 -0.04 0.95 1.11 2b98E1 CYS 76 H 0.02 0.39 -0.13 -0.55 8.50 8.23 2b98E1 CYS 76 HA -0.00 0.07 0.45 -0.75 4.58 4.35 2b98E1 CYS 76 HB2 -0.07 0.09 0.15 -0.04 2.97 3.10 2b98E1 CYS 76 HB3 -0.09 -0.11 0.01 -0.04 2.97 2.74 2b98E1 ALA 77 H 0.03 0.60 -0.10 -0.55 8.40 8.39 2b98E1 ALA 77 HA 0.03 -0.03 0.48 -0.75 4.34 4.07 2b98E1 ALA 77 HB3 0.10 0.04 0.07 -0.04 1.41 1.58 2b98E1 HIS 78 H 0.22 0.53 -0.19 -0.55 8.41 8.42 2b98E1 HIS 78 HA 0.09 0.02 0.47 -0.75 4.63 4.46 2b98E1 HIS 78 HB2 0.07 0.01 0.14 -0.04 3.26 3.44 2b98E1 HIS 78 HB3 0.05 0.19 0.20 -0.04 3.20 3.60 2b98E1 HIS 78 HD2 0.02 0.00 -0.03 -0.04 6.97 6.92 2b98E1 HIS 78 HE1 0.02 0.02 0.00 -0.04 7.75 7.74 2b98E1 GLU 79 H 0.03 0.28 -0.38 -0.55 8.60 7.99 2b98E1 GLU 79 HA -0.20 0.07 0.54 -0.75 4.29 3.93 2b98E1 GLU 79 HB2 -0.02 0.06 0.23 -0.04 2.09 2.32 2b98E1 GLU 79 HB3 -0.04 -0.04 0.01 -0.04 1.99 1.88 2b98E1 GLU 79 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.27 2b98E1 GLU 79 HG3 -0.04 0.06 0.01 -0.04 2.34 2.33 2b98E1 ALA 80 H 0.06 0.45 -0.13 -0.55 8.40 8.23 2b98E1 ALA 80 HA 0.04 0.05 0.48 -0.75 4.34 4.15 2b98E1 ALA 80 HB3 0.20 0.01 0.01 -0.04 1.41 1.59 2b98E1 SER 81 H 0.12 0.53 -0.12 -0.55 8.46 8.44 2b98E1 SER 81 HA -0.11 0.01 0.40 -0.75 4.49 4.03 2b98E1 SER 81 HB2 0.08 0.07 0.16 -0.04 3.95 4.22 2b98E1 SER 81 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.87 2b98E1 LEU 82 H -0.10 0.47 -0.15 -0.55 8.37 8.04 2b98E1 LEU 82 HA -0.05 0.05 0.56 -0.75 4.35 4.17 2b98E1 LEU 82 HB2 -0.15 0.09 0.15 -0.04 1.64 1.69 2b98E1 LEU 82 HB3 -0.08 -0.02 -0.04 -0.04 1.64 1.46 2b98E1 LEU 82 HG -0.39 0.17 0.11 -0.04 1.64 1.49 2b98E1 LEU 82 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.76 2b98E1 LEU 82 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2b98E1 GLY 83 H -0.05 0.45 -0.20 -0.55 8.43 8.09 2b98E1 GLY 83 HA2 -0.03 0.01 0.42 -0.51 4.01 3.90 2b98E1 GLY 83 HA3 -0.02 0.06 0.33 -0.51 4.01 3.87 2b98E1 LEU 84 H -0.02 0.72 -0.03 -0.55 8.37 8.49 2b98E1 LEU 84 HA -0.03 -0.01 0.41 -0.75 4.35 3.97 2b98E1 LEU 84 HB2 -0.10 0.12 0.14 -0.04 1.64 1.76 2b98E1 LEU 84 HB3 -0.08 -0.00 -0.01 -0.04 1.64 1.51 2b98E1 LEU 84 HG 0.00 0.23 -0.04 -0.04 1.64 1.79 2b98E1 LEU 84 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.56 2b98E1 LEU 84 HD23 0.02 -0.04 -0.14 -0.04 0.89 0.69 2b98E1 MET 85 H -0.05 0.47 -0.22 -0.55 8.47 8.12 2b98E1 MET 85 HA -0.05 0.01 0.37 -0.75 4.52 4.10 2b98E1 MET 85 HB2 -0.04 0.17 0.24 -0.04 2.15 2.47 2b98E1 MET 85 HB3 -0.03 0.03 0.04 -0.04 2.03 2.03 2b98E1 MET 85 HG2 -0.03 -0.02 0.05 -0.04 2.63 2.59 2b98E1 MET 85 HG3 -0.04 -0.02 0.07 -0.04 2.56 2.53 2b98E1 MET 85 HE3 -0.02 0.00 0.01 -0.04 2.10 2.05 2b98E1 LEU 86 H -0.03 0.55 -0.11 -0.55 8.37 8.22 2b98E1 LEU 86 HA -0.03 0.04 0.62 -0.75 4.35 4.23 2b98E1 LEU 86 HB2 -0.03 0.06 0.09 -0.04 1.64 1.73 2b98E1 LEU 86 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 2b98E1 LEU 86 HG -0.03 0.08 0.02 -0.04 1.64 1.67 2b98E1 LEU 86 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.72 2b98E1 LEU 86 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2b98E1 ALA 87 H -0.03 0.56 -0.10 -0.55 8.40 8.28 2b98E1 ALA 87 HA -0.02 -0.02 0.42 -0.75 4.34 3.97 2b98E1 ALA 87 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2b98E1 GLN 88 H -0.04 0.41 -0.14 -0.55 8.47 8.15 2b98E1 GLN 88 HA -0.06 0.25 0.51 -0.75 4.36 4.31 2b98E1 GLN 88 HB2 -0.07 0.03 0.13 -0.04 2.15 2.19 2b98E1 GLN 88 HB3 -0.12 0.00 0.02 -0.04 2.02 1.87 2b98E1 GLN 88 HG2 -0.06 0.05 0.08 -0.04 2.40 2.43 2b98E1 GLN 88 HG3 -0.05 0.11 0.08 -0.04 2.39 2.49 2b98E1 GLN 88 HE21 -0.06 -0.06 -0.03 -0.04 6.97 6.78 2b98E1 GLN 88 HE22 -0.06 0.10 -0.55 -0.04 7.69 7.14 2b98E1 LEU 89 H -0.05 0.34 -0.21 -0.55 8.37 7.90 2b98E1 LEU 89 HA -0.05 0.02 0.40 -0.75 4.35 3.96 2b98E1 LEU 89 HB2 -0.03 0.08 0.15 -0.04 1.64 1.79 2b98E1 LEU 89 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.53 2b98E1 LEU 89 HG -0.05 0.27 0.15 -0.04 1.64 1.97 2b98E1 LEU 89 HD13 -0.03 -0.04 -0.00 -0.04 0.93 0.82 2b98E1 LEU 89 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 2b98E1 MET 90 H -0.03 0.46 -0.26 -0.55 8.47 8.09 2b98E1 MET 90 HA -0.02 0.01 0.43 -0.75 4.52 4.18 2b98E1 MET 90 HB2 -0.02 0.10 0.05 -0.04 2.15 2.23 2b98E1 MET 90 HB3 -0.02 -0.08 0.08 -0.04 2.03 1.97 2b98E1 MET 90 HG2 -0.02 -0.08 0.01 -0.04 2.63 2.50 2b98E1 MET 90 HG3 -0.02 0.12 0.06 -0.04 2.56 2.67 2b98E1 MET 90 HE3 -0.02 -0.03 -0.05 -0.04 2.10 1.96 2b98E1 THR 91 H -0.03 0.34 -0.73 -0.55 8.28 7.31 2b98E1 THR 91 HA -0.02 0.06 0.64 -0.75 4.39 4.31 2b98E1 THR 91 HB -0.02 -0.01 0.01 -0.04 4.32 4.26 2b98E1 THR 91 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.05 2b98E1 ASN 92 H -0.03 0.09 -0.05 -0.55 8.53 7.99 2b98E1 ASN 92 HA -0.07 0.12 0.35 -0.75 4.76 4.41 2b98E1 ASN 92 HB2 -0.03 -0.04 0.15 -0.04 2.88 2.92 2b98E1 ASN 92 HB3 -0.04 -0.04 0.21 -0.04 2.79 2.89 2b98E1 ASN 92 HD21 -0.02 -0.03 0.04 -0.04 7.03 6.98 2b98E1 ASN 92 HD22 -0.02 -0.03 0.05 -0.04 7.74 7.70 2b98E1 LYS 93 H -0.06 1.20 0.94 -0.55 8.42 9.94 2b98E1 LYS 93 HA -0.02 0.07 0.89 -0.75 4.32 4.50 2b98E1 LYS 93 HB2 -0.02 -0.01 0.01 -0.04 1.87 1.81 2b98E1 LYS 93 HB3 -0.00 0.07 0.02 -0.04 1.79 1.84 2b98E1 LYS 93 HG2 -0.01 0.05 -0.06 -0.04 1.46 1.39 2b98E1 LYS 93 HG3 -0.02 -0.15 -0.55 -0.04 1.46 0.70 2b98E1 LYS 93 HD2 -0.01 -0.09 -0.10 -0.04 1.69 1.45 2b98E1 LYS 93 HD3 -0.01 0.11 -0.05 -0.04 1.68 1.69 2b98E1 LYS 93 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2b98E1 LYS 93 HE3 -0.01 -0.11 -0.12 -0.04 2.99 2.71 2b98E1 HIS 94 H 0.12 0.17 0.18 -0.55 8.41 8.33 2b98E1 HIS 94 HA -0.03 0.05 0.62 -0.75 4.63 4.51 2b98E1 HIS 94 HB2 -0.03 0.03 0.14 -0.04 3.26 3.36 2b98E1 HIS 94 HB3 -0.02 -0.04 -0.06 -0.04 3.20 3.03 2b98E1 HIS 94 HD2 -0.02 0.08 0.04 -0.04 6.97 7.02 2b98E1 HIS 94 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 2b98E1 ILE 95 H 0.01 0.24 0.19 -0.55 8.25 8.13 2b98E1 ILE 95 HA 0.01 0.26 0.63 -0.75 4.18 4.32 2b98E1 ILE 95 HB -0.04 -0.02 0.09 -0.04 1.89 1.88 2b98E1 ILE 95 HG12 -0.01 -0.03 -0.05 -0.04 1.49 1.36 2b98E1 ILE 95 HG13 -0.02 0.14 -0.47 -0.04 1.21 0.82 2b98E1 ILE 95 HG23 -0.03 -0.05 -0.28 -0.04 0.93 0.53 2b98E1 ILE 95 HD13 -0.02 0.00 -0.14 -0.04 0.88 0.68 2b98E1 ILE 96 H -0.02 0.71 0.26 -0.55 8.25 8.66 2b98E1 ILE 96 HA -0.08 0.11 0.82 -0.75 4.18 4.28 2b98E1 ILE 96 HB -0.07 -0.04 0.14 -0.04 1.89 1.88 2b98E1 ILE 96 HG12 0.00 0.03 -0.07 -0.04 1.49 1.40 2b98E1 ILE 96 HG13 0.01 0.04 -0.07 -0.04 1.21 1.15 2b98E1 ILE 96 HG23 -0.29 0.01 -0.17 -0.04 0.93 0.44 2b98E1 ILE 96 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 2b98E1 GLU 97 H -0.19 0.21 0.16 -0.55 8.60 8.25 2b98E1 GLU 97 HA -0.23 0.08 0.54 -0.75 4.29 3.92 2b98E1 GLU 97 HB2 -0.33 0.05 0.08 -0.04 2.09 1.85 2b98E1 GLU 97 HB3 -0.29 0.01 0.21 -0.04 1.99 1.88 2b98E1 GLU 97 HG2 -0.85 -0.09 -0.21 -0.04 2.34 1.15 2b98E1 GLU 97 HG3 -1.47 -0.01 -0.07 -0.04 2.34 0.76 2b98E1 VAL 98 H -0.02 0.86 0.32 -0.55 8.24 8.85 2b98E1 VAL 98 HA -0.03 0.17 0.82 -0.75 4.13 4.34 2b98E1 VAL 98 HB 0.05 -0.08 0.19 -0.04 2.12 2.24 2b98E1 VAL 98 HG13 0.12 -0.01 -0.13 -0.04 0.97 0.91 2b98E1 VAL 98 HG23 -0.13 0.06 -0.17 -0.04 0.95 0.67 2b98E1 PHE 99 H 0.17 0.29 -0.13 -0.55 8.34 8.11 2b98E1 PHE 99 HA -0.02 0.30 1.01 -0.75 4.62 5.16 2b98E1 PHE 99 HB2 0.05 0.04 0.08 -0.04 3.15 3.28 2b98E1 PHE 99 HB3 -0.06 -0.04 -0.10 -0.04 3.06 2.82 2b98E1 PHE 99 HD2 -0.01 0.04 -0.35 -0.04 7.28 6.92 2b98E1 PHE 99 HE2 -0.02 0.08 -0.14 -0.04 7.38 7.26 2b98E1 PHE 99 HZ -0.03 0.01 -0.14 -0.04 7.32 7.12 2b98E1 VAL 100 H 0.04 0.63 0.32 -0.55 8.24 8.68 2b98E1 VAL 100 HA 0.15 0.16 0.93 -0.75 4.13 4.61 2b98E1 VAL 100 HB 0.03 -0.06 0.18 -0.04 2.12 2.24 2b98E1 VAL 100 HG13 0.05 0.02 -0.11 -0.04 0.97 0.88 2b98E1 VAL 100 HG23 0.05 0.00 -0.14 -0.04 0.95 0.83 2b98E1 HIS 101 H 0.35 0.18 0.07 -0.55 8.41 8.46 2b98E1 HIS 101 HA 0.05 0.22 0.63 -0.75 4.63 4.78 2b98E1 HIS 101 HB2 0.09 0.00 0.07 -0.04 3.26 3.38 2b98E1 HIS 101 HB3 0.07 -0.10 0.04 -0.04 3.20 3.17 2b98E1 HIS 101 HD2 0.06 0.05 -0.03 -0.04 6.97 7.00 2b98E1 HIS 101 HE1 0.18 0.05 -0.06 -0.04 7.75 7.88 2b98E1 GLU 102 H 0.11 0.49 0.16 -0.55 8.60 8.82 2b98E1 GLU 102 HA 0.08 0.11 0.55 -0.75 4.29 4.27 2b98E1 GLU 102 HB2 0.07 -0.08 0.02 -0.04 2.09 2.06 2b98E1 GLU 102 HB3 0.05 0.01 0.03 -0.04 1.99 2.03 2b98E1 GLU 102 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 2b98E1 GLU 102 HG3 0.04 0.16 -0.05 -0.04 2.34 2.45 2b98E1 ASP 103 H 0.15 0.08 -0.15 -0.55 8.40 7.94 2b98E1 ASP 103 HA 0.08 0.08 0.46 -0.75 4.63 4.49 2b98E1 ASP 103 HB2 0.08 -0.03 -0.06 -0.04 2.71 2.67 2b98E1 ASP 103 HB3 0.05 0.05 0.01 -0.04 2.70 2.77 2b98E1 GLU 104 H 0.15 0.24 -0.68 -0.55 8.60 7.76 2b98E1 GLU 104 HA 0.18 0.09 0.28 -0.75 4.29 4.08 2b98E1 GLU 104 HB2 0.16 0.14 0.03 -0.04 2.09 2.38 2b98E1 GLU 104 HB3 0.26 -0.01 0.02 -0.04 1.99 2.22 2b98E1 GLU 104 HG2 0.14 0.03 -0.05 -0.04 2.34 2.43 2b98E1 GLU 104 HG3 0.20 -0.14 -0.01 -0.04 2.34 2.36 2b98E1 ALA 105 H 0.13 0.24 -0.19 -0.55 8.40 8.03 2b98E1 ALA 105 HA 0.22 0.16 0.83 -0.75 4.34 4.80 2b98E1 ALA 105 HB3 0.12 -0.01 -0.15 -0.04 1.41 1.33 2b98E1 LYS 106 H 0.09 0.15 0.16 -0.55 8.42 8.26 2b98E1 LYS 106 HA 0.05 0.16 0.72 -0.75 4.32 4.49 2b98E1 LYS 106 HB2 0.02 -0.04 0.05 -0.04 1.87 1.87 2b98E1 LYS 106 HB3 0.02 -0.01 0.11 -0.04 1.79 1.87 2b98E1 LYS 106 HG2 0.02 0.04 -0.02 -0.04 1.46 1.46 2b98E1 LYS 106 HG3 0.06 0.00 -0.25 -0.04 1.46 1.23 2b98E1 LYS 106 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 2b98E1 LYS 106 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2b98E1 LYS 106 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.92 2b98E1 LYS 106 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 2b98E1 ASP 107 H 0.03 0.14 0.07 -0.55 8.40 8.10 2b98E1 ASP 107 HA 0.02 0.09 0.35 -0.75 4.63 4.33 2b98E1 ASP 107 HB2 0.01 -0.15 0.24 -0.04 2.71 2.77 2b98E1 ASP 107 HB3 0.01 0.10 0.06 -0.04 2.70 2.83 2b98E1 ASP 108 H 0.02 0.16 0.18 -0.55 8.40 8.22 2b98E1 ASP 108 HA 0.03 0.16 0.57 -0.75 4.63 4.64 2b98E1 ASP 108 HB2 0.01 -0.01 0.16 -0.04 2.71 2.83 2b98E1 ASP 108 HB3 0.02 0.07 -0.01 -0.04 2.70 2.74 2b98E1 LYS 109 H 0.03 0.08 0.07 -0.55 8.42 8.04 2b98E1 LYS 109 HA 0.05 0.12 0.44 -0.75 4.32 4.17 2b98E1 LYS 109 HB2 0.02 0.05 0.12 -0.04 1.87 2.02 2b98E1 LYS 109 HB3 0.01 -0.05 0.15 -0.04 1.79 1.87 2b98E1 LYS 109 HG2 0.01 0.02 -0.27 -0.04 1.46 1.18 2b98E1 LYS 109 HG3 0.02 0.04 0.02 -0.04 1.46 1.49 2b98E1 LYS 109 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.59 2b98E1 LYS 109 HD3 -0.03 0.05 -0.03 -0.04 1.68 1.62 2b98E1 LYS 109 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 2b98E1 LYS 109 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.92 2b98E1 GLU 110 H 0.04 0.15 -0.23 -0.55 8.60 8.02 2b98E1 GLU 110 HA 0.11 0.08 0.52 -0.75 4.29 4.24 2b98E1 GLU 110 HB2 0.04 0.23 0.21 -0.04 2.09 2.53 2b98E1 GLU 110 HB3 0.11 -0.02 0.01 -0.04 1.99 2.05 2b98E1 GLU 110 HG2 0.02 -0.02 0.08 -0.04 2.34 2.38 2b98E1 GLU 110 HG3 -0.08 -0.02 0.04 -0.04 2.34 2.24 2b98E1 LEU 111 H 0.08 0.26 -0.31 -0.55 8.37 7.86 2b98E1 LEU 111 HA 0.09 0.03 0.41 -0.75 4.35 4.13 2b98E1 LEU 111 HB2 0.06 0.14 0.17 -0.04 1.64 1.96 2b98E1 LEU 111 HB3 0.04 0.05 -0.05 -0.04 1.64 1.65 2b98E1 LEU 111 HG 0.06 0.07 0.00 -0.04 1.64 1.73 2b98E1 LEU 111 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2b98E1 LEU 111 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2b98E1 ASP 112 H 0.09 0.55 -0.27 -0.55 8.40 8.22 2b98E1 ASP 112 HA 0.04 -0.01 0.37 -0.75 4.63 4.27 2b98E1 ASP 112 HB2 0.05 0.03 0.10 -0.04 2.71 2.85 2b98E1 ASP 112 HB3 0.10 0.13 0.17 -0.04 2.70 3.06 2b98E1 TRP 113 H 0.27 0.49 -0.06 -0.55 7.97 8.13 2b98E1 TRP 113 HA -0.01 0.02 0.41 -0.75 4.62 4.28 2b98E1 TRP 113 HB2 0.00 0.04 0.15 -0.04 3.23 3.37 2b98E1 TRP 113 HB3 -0.01 0.06 0.20 -0.04 3.23 3.44 2b98E1 TRP 113 HD1 0.00 -0.01 0.01 -0.04 7.22 7.19 2b98E1 TRP 113 HE1 0.01 0.01 -0.01 -0.04 10.20 10.17 2b98E1 TRP 113 HE3 -0.08 0.04 -0.12 -0.04 7.59 7.39 2b98E1 TRP 113 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.42 2b98E1 TRP 113 HZ3 -0.15 -0.02 -0.12 -0.04 7.13 6.80 2b98E1 TRP 113 HH2 0.08 0.00 -0.00 -0.04 7.19 7.23 2b98E1 LEU 114 H 0.30 0.72 -0.12 -0.55 8.37 8.72 2b98E1 LEU 114 HA -0.25 0.03 0.26 -0.75 4.35 3.63 2b98E1 LEU 114 HB2 0.15 0.24 0.11 -0.04 1.64 2.10 2b98E1 LEU 114 HB3 -0.00 -0.00 0.02 -0.04 1.64 1.61 2b98E1 LEU 114 HG -0.47 0.04 -0.07 -0.04 1.64 1.09 2b98E1 LEU 114 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2b98E1 LEU 114 HD23 -0.61 -0.00 -0.08 -0.04 0.89 0.16 2b98E1 ALA 115 H -0.01 0.56 -0.13 -0.55 8.40 8.28 2b98E1 ALA 115 HA -0.03 0.01 0.37 -0.75 4.34 3.93 2b98E1 ALA 115 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 2b98E1 LYS 116 H -0.09 0.49 -0.24 -0.55 8.42 8.03 2b98E1 LYS 116 HA -0.07 -0.02 0.50 -0.75 4.32 3.98 2b98E1 LYS 116 HB2 -0.13 0.19 0.17 -0.04 1.87 2.06 2b98E1 LYS 116 HB3 -0.12 -0.04 0.01 -0.04 1.79 1.60 2b98E1 LYS 116 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 2b98E1 LYS 116 HG3 -0.03 -0.07 -0.02 -0.04 1.46 1.30 2b98E1 LYS 116 HD2 0.00 0.08 -0.05 -0.04 1.69 1.69 2b98E1 LYS 116 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 2b98E1 LYS 116 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 2b98E1 LYS 116 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 2b98E1 ARG 117 H -0.41 0.62 -0.02 -0.55 8.46 8.10 2b98E1 ARG 117 HA -0.29 0.04 0.53 -0.75 4.34 3.87 2b98E1 ARG 117 HB2 -1.09 0.15 0.15 -0.04 1.90 1.06 2b98E1 ARG 117 HB3 -0.62 0.05 0.08 -0.04 1.80 1.26 2b98E1 ARG 117 HG2 -0.59 0.00 0.04 -0.04 1.67 1.08 2b98E1 ARG 117 HG3 -0.67 0.08 0.03 -0.04 1.67 1.07 2b98E1 ARG 117 HD2 -0.27 -0.09 0.13 -0.04 3.22 2.94 2b98E1 ARG 117 HD3 -0.31 0.00 0.03 -0.04 3.22 2.90 2b98E1 ARG 118 H -0.21 0.72 -0.06 -0.55 8.46 8.36 2b98E1 ARG 118 HA -0.12 -0.06 0.31 -0.75 4.34 3.72 2b98E1 ARG 118 HB2 -0.08 0.02 0.00 -0.04 1.90 1.80 2b98E1 ARG 118 HB3 -0.03 0.06 0.09 -0.04 1.80 1.88 2b98E1 ARG 118 HG2 0.14 -0.05 -0.19 -0.04 1.67 1.53 2b98E1 ARG 118 HG3 0.22 -0.08 -0.14 -0.04 1.67 1.62 2b98E1 ARG 118 HD2 0.17 -0.00 -0.03 -0.04 3.22 3.32 2b98E1 ARG 118 HD3 0.10 0.07 -0.01 -0.04 3.22 3.34 2b98E1 ALA 119 H -0.04 0.54 -0.19 -0.55 8.40 8.16 2b98E1 ALA 119 HA 0.08 0.00 0.36 -0.75 4.34 4.02 2b98E1 ALA 119 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 2b98E1 GLU 120 H -0.07 0.39 -0.38 -0.55 8.60 7.99 2b98E1 GLU 120 HA -0.02 0.05 0.44 -0.75 4.29 4.00 2b98E1 GLU 120 HB2 -0.08 0.03 0.07 -0.04 2.09 2.07 2b98E1 GLU 120 HB3 -0.11 0.09 0.18 -0.04 1.99 2.11 2b98E1 GLU 120 HG2 -0.06 -0.01 -0.21 -0.04 2.34 2.02 2b98E1 GLU 120 HG3 -0.05 -0.01 0.01 -0.04 2.34 2.25 2b98E1 GLU 121 H -0.08 0.57 -0.02 -0.55 8.60 8.52 2b98E1 GLU 121 HA -0.03 0.05 0.47 -0.75 4.29 4.03 2b98E1 GLU 121 HB2 -0.15 0.02 0.21 -0.04 2.09 2.12 2b98E1 GLU 121 HB3 -0.11 -0.01 0.06 -0.04 1.99 1.90 2b98E1 GLU 121 HG2 -0.06 -0.02 0.05 -0.04 2.34 2.27 2b98E1 GLU 121 HG3 -0.12 0.17 0.13 -0.04 2.34 2.48 2b98E1 HIS 122 H 0.01 0.56 -0.17 -0.55 8.41 8.26 2b98E1 HIS 122 HA 0.03 0.02 0.49 -0.75 4.63 4.41 2b98E1 HIS 122 HB2 0.00 0.13 0.08 -0.04 3.26 3.44 2b98E1 HIS 122 HB3 0.01 -0.03 -0.10 -0.04 3.20 3.03 2b98E1 HIS 122 HD2 0.01 -0.03 -0.09 -0.04 6.97 6.82 2b98E1 HIS 122 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.71 2b98E1 ALA 123 H 0.07 0.40 -0.32 -0.55 8.40 8.01 2b98E1 ALA 123 HA 0.06 -0.00 0.45 -0.75 4.34 4.10 2b98E1 ALA 123 HB3 0.02 0.05 0.14 -0.04 1.41 1.57 2b98E1 GLU 124 H 0.03 0.44 -0.25 -0.55 8.60 8.28 2b98E1 GLU 124 HA -0.03 0.05 0.43 -0.75 4.29 3.99 2b98E1 GLU 124 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 2b98E1 GLU 124 HB3 0.07 0.17 0.16 -0.04 1.99 2.35 2b98E1 GLU 124 HG2 0.34 -0.03 -0.23 -0.04 2.34 2.37 2b98E1 GLU 124 HG3 -0.10 -0.00 0.01 -0.04 2.34 2.21 2b98E1 ASN 125 H 0.13 0.44 -0.16 -0.55 8.53 8.39 2b98E1 ASN 125 HA 0.33 0.00 0.47 -0.75 4.76 4.82 2b98E1 ASN 125 HB2 0.18 0.11 0.14 -0.04 2.88 3.27 2b98E1 ASN 125 HB3 0.13 -0.04 -0.02 -0.04 2.79 2.82 2b98E1 ASN 125 HD21 0.01 -0.03 -0.09 -0.04 7.03 6.87 2b98E1 ASN 125 HD22 0.09 -0.03 -0.05 -0.04 7.74 7.71 2b98E1 VAL 126 H 0.10 0.53 -0.27 -0.55 8.24 8.05 2b98E1 VAL 126 HA 0.01 -0.02 0.45 -0.75 4.13 3.82 2b98E1 VAL 126 HB 0.06 0.26 0.15 -0.04 2.12 2.55 2b98E1 VAL 126 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.73 2b98E1 VAL 126 HG23 0.04 0.04 -0.04 -0.04 0.95 0.94 2b98E1 TYR 127 H 0.13 0.49 -0.14 -0.55 8.29 8.21 2b98E1 TYR 127 HA 0.09 0.03 0.30 -0.75 4.56 4.23 2b98E1 TYR 127 HB2 -0.07 0.01 0.08 -0.04 3.06 3.04 2b98E1 TYR 127 HB3 -0.30 0.17 0.19 -0.04 2.98 3.00 2b98E1 TYR 127 HD2 -0.63 0.02 -0.17 -0.04 7.15 6.32 2b98E1 TYR 127 HE2 -0.26 0.04 -0.05 -0.04 6.85 6.53 2b98E1 TYR 128 H 0.14 0.42 -0.39 -0.55 8.29 7.90 2b98E1 TYR 128 HA 0.06 -0.05 0.32 -0.75 4.56 4.14 2b98E1 TYR 128 HB2 0.14 0.08 0.16 -0.04 3.06 3.41 2b98E1 TYR 128 HB3 0.16 -0.07 -0.04 -0.04 2.98 2.99 2b98E1 TYR 128 HD2 0.19 -0.02 -0.11 -0.04 7.15 7.17 2b98E1 TYR 128 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 2b98E1 LEU 129 H 0.06 0.66 -0.00 -0.55 8.37 8.55 2b98E1 LEU 129 HA -0.03 -0.04 0.39 -0.75 4.35 3.91 2b98E1 LEU 129 HB2 -0.11 0.08 0.11 -0.04 1.64 1.67 2b98E1 LEU 129 HB3 -0.19 -0.03 0.06 -0.04 1.64 1.44 2b98E1 LEU 129 HG -0.03 0.03 0.07 -0.04 1.64 1.67 2b98E1 LEU 129 HD13 -0.18 -0.02 -0.09 -0.04 0.93 0.59 2b98E1 LEU 129 HD23 -0.28 -0.02 0.01 -0.04 0.89 0.56 2b98E1 LEU 130 H -0.18 0.39 -0.49 -0.55 8.37 7.54 2b98E1 LEU 130 HA -0.32 0.06 0.46 -0.75 4.35 3.81 2b98E1 LEU 130 HB2 -0.40 0.22 0.08 -0.04 1.64 1.50 2b98E1 LEU 130 HB3 -1.44 -0.01 -0.08 -0.04 1.64 0.08 2b98E1 LEU 130 HG -0.48 -0.05 -0.01 -0.04 1.64 1.06 2b98E1 LEU 130 HD13 -0.17 -0.01 -0.10 -0.04 0.93 0.61 2b98E1 LEU 130 HD23 -0.16 0.00 -0.15 -0.04 0.89 0.54 2b98E1 PHE 131 H -0.23 0.26 -0.03 -0.55 8.34 7.79 2b98E1 PHE 131 HA -0.14 0.20 1.01 -0.75 4.62 4.93 2b98E1 PHE 131 HB2 -0.93 0.09 0.05 -0.04 3.15 2.33 2b98E1 PHE 131 HB3 -0.29 -0.07 0.03 -0.04 3.06 2.68 2b98E1 PHE 131 HD2 -0.48 0.03 0.02 -0.04 7.28 6.81 2b98E1 PHE 131 HE2 -0.05 -0.02 -0.05 -0.04 7.38 7.22 2b98E1 PHE 131 HZ -0.04 0.06 -0.03 -0.04 7.32 7.27 2b98E1 LYS 132 H 0.04 0.37 0.09 -0.55 8.42 8.37 2b98E1 LYS 132 HA 0.11 0.13 0.81 -0.75 4.32 4.61 2b98E1 LYS 132 HB2 0.21 0.05 -0.16 -0.04 1.87 1.93 2b98E1 LYS 132 HB3 0.46 -0.08 0.22 -0.04 1.79 2.35 2b98E1 LYS 132 HG2 0.14 0.11 0.04 -0.04 1.46 1.72 2b98E1 LYS 132 HG3 0.22 0.00 0.02 -0.04 1.46 1.66 2b98E1 LYS 132 HD2 0.20 -0.33 0.01 -0.04 1.69 1.52 2b98E1 LYS 132 HD3 0.12 0.04 0.02 -0.04 1.68 1.82 2b98E1 LYS 132 HE2 0.14 0.03 -0.01 -0.04 2.99 3.11 2b98E1 LYS 132 HE3 0.12 -0.04 -0.09 -0.04 2.99 2.94 2b98E1 PRO 133 HA 0.07 0.07 0.35 -0.51 4.44 4.43 2b98E1 PRO 133 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.20 2b98E1 PRO 133 HB3 0.00 0.13 0.12 -0.04 2.02 2.23 2b98E1 PRO 133 HG2 0.02 -0.06 0.04 -0.04 2.03 1.99 2b98E1 PRO 133 HG3 -0.00 0.15 0.01 -0.04 2.03 2.15 2b98E1 PRO 133 HD2 0.04 0.13 -0.05 -0.04 3.68 3.76 2b98E1 PRO 133 HD3 0.00 0.24 -0.23 -0.04 3.65 3.63 2b98E1 GLU 134 H 0.06 0.19 -0.23 -0.55 8.60 8.08 2b98E1 GLU 134 HA 0.01 0.06 0.38 -0.75 4.29 3.99 2b98E1 GLU 134 HB2 0.05 0.04 -0.08 -0.04 2.09 2.06 2b98E1 GLU 134 HB3 0.02 0.02 0.08 -0.04 1.99 2.07 2b98E1 GLU 134 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 2b98E1 GLU 134 HG3 0.05 -0.02 0.04 -0.04 2.34 2.36 2b98E1 TYR 135 H 0.15 0.40 -0.35 -0.55 8.29 7.95 2b98E1 TYR 135 HA -0.06 0.06 0.56 -0.75 4.56 4.36 2b98E1 TYR 135 HB2 -0.04 -0.01 0.09 -0.04 3.06 3.06 2b98E1 TYR 135 HB3 -0.23 0.20 0.11 -0.04 2.98 3.02 2b98E1 TYR 135 HD2 -0.62 0.01 -0.08 -0.04 7.15 6.42 2b98E1 TYR 135 HE2 -0.24 -0.00 -0.06 -0.04 6.85 6.50 2b98E1 LEU 136 H -0.02 0.36 -0.17 -0.55 8.37 7.99 2b98E1 LEU 136 HA -0.30 0.03 0.41 -0.75 4.35 3.74 2b98E1 LEU 136 HB2 -0.03 0.22 0.11 -0.04 1.64 1.89 2b98E1 LEU 136 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.51 2b98E1 LEU 136 HG 0.07 0.04 0.00 -0.04 1.64 1.71 2b98E1 LEU 136 HD13 0.04 0.01 -0.02 -0.04 0.93 0.91 2b98E1 LEU 136 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2b98E1 THR 137 H -0.08 0.22 -0.39 -0.55 8.28 7.48 2b98E1 THR 137 HA -0.07 0.03 0.50 -0.75 4.39 4.10 2b98E1 THR 137 HB -0.04 0.19 0.15 -0.04 4.32 4.58 2b98E1 THR 137 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 2b98E1 ARG 138 H -0.18 0.34 -0.18 -0.55 8.46 7.90 2b98E1 ARG 138 HA -0.10 0.03 0.55 -0.75 4.34 4.07 2b98E1 ARG 138 HB2 -0.29 0.16 0.24 -0.04 1.90 1.97 2b98E1 ARG 138 HB3 -0.21 -0.03 -0.02 -0.04 1.80 1.50 2b98E1 ARG 138 HG2 -0.04 -0.02 0.07 -0.04 1.67 1.64 2b98E1 ARG 138 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 2b98E1 ARG 138 HD2 0.09 -0.03 0.02 -0.04 3.22 3.26 2b98E1 ARG 138 HD3 -0.06 0.04 -0.00 -0.04 3.22 3.16 2b98E1 MET 139 H -0.31 0.24 -0.58 -0.55 8.47 7.26 2b98E1 MET 139 HA -0.17 0.13 0.52 -0.75 4.52 4.25 2b98E1 MET 139 HB2 -0.34 0.07 0.08 -0.04 2.15 1.92 2b98E1 MET 139 HB3 -0.18 -0.14 0.11 -0.04 2.03 1.77 2b98E1 MET 139 HG2 -0.95 0.12 -0.08 -0.04 2.63 1.68 2b98E1 MET 139 HG3 -0.53 -0.06 -0.06 -0.04 2.56 1.88 2b98E1 MET 139 HE3 -0.16 0.05 -0.20 -0.04 2.10 1.74 2b98E1 ALA 140 H -0.11 0.29 -0.46 -0.55 8.40 7.57 2b98E1 ALA 140 HA -0.05 -0.07 0.55 -0.75 4.34 4.02 2b98E1 ALA 140 HB3 -0.05 0.01 0.10 -0.04 1.41 1.44 2b98E1 GLY 141 H -0.03 0.08 0.22 -0.55 8.43 8.16 2b98E1 GLY 141 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.79 2b98E1 GLY 141 HA3 -0.02 0.12 0.37 -0.51 4.01 3.97 2b98E1 LYS 142 H -0.04 0.27 -0.16 -0.55 8.42 7.93 2b98E1 LYS 142 HA -0.02 0.19 0.53 -0.75 4.32 4.27 2b98E1 LYS 142 HB2 -0.06 0.25 -0.08 -0.04 1.87 1.94 2b98E1 LYS 142 HB3 -0.04 -0.09 -0.01 -0.04 1.79 1.61 2b98E1 LYS 142 HG2 -0.06 0.03 -0.03 -0.04 1.46 1.36 2b98E1 LYS 142 HG3 -0.03 -0.07 0.01 -0.04 1.46 1.33 2b98E1 LYS 142 HD2 -0.02 0.01 -0.17 -0.04 1.69 1.46 2b98E1 LYS 142 HD3 -0.04 0.19 -0.34 -0.04 1.68 1.45 2b98E1 LYS 142 HE2 -0.04 0.05 -0.00 -0.04 2.99 2.96 2b98E1 LYS 142 HE3 -0.02 -0.09 -0.02 -0.04 2.99 2.82 2b98E1 GLY 143 H -0.01 0.03 -0.24 -0.55 8.43 7.67 2b98E1 GLY 143 HA2 0.00 0.04 0.21 -0.51 4.01 3.76 2b98E1 GLY 143 HA3 0.00 0.28 0.05 -0.51 4.01 3.84 2b98E1 LEU 144 H -0.00 0.06 -0.06 -0.55 8.37 7.83 2b98E1 LEU 144 HA 0.01 0.06 0.55 -0.75 4.35 4.21 2b98E1 LEU 144 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.61 2b98E1 LEU 144 HB3 -0.00 0.03 -0.13 -0.04 1.64 1.50 2b98E1 LEU 144 HG 0.01 0.01 -0.01 -0.04 1.64 1.60 2b98E1 LEU 144 HD13 -0.02 0.01 -0.18 -0.04 0.93 0.70 2b98E1 LEU 144 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 2b98E1 ARG 145 H 0.02 0.19 0.18 -0.55 8.46 8.30 2b98E1 ARG 145 HA 0.02 0.16 0.94 -0.75 4.34 4.70 2b98E1 ARG 145 HB2 0.07 0.09 -0.40 -0.04 1.90 1.63 2b98E1 ARG 145 HB3 0.09 -0.00 -0.18 -0.04 1.80 1.67 2b98E1 ARG 145 HG2 0.04 -0.23 -0.29 -0.04 1.67 1.15 2b98E1 ARG 145 HG3 0.07 0.16 -0.11 -0.04 1.67 1.75 2b98E1 ARG 145 HD2 0.07 -0.02 -0.04 -0.04 3.22 3.19 2b98E1 ARG 145 HD3 0.04 0.16 -0.10 -0.04 3.22 3.28 2b98E1 GLN 146 H -0.03 0.18 0.10 -0.55 8.47 8.18 2b98E1 GLN 146 HA -0.12 0.15 0.88 -0.75 4.36 4.52 2b98E1 GLN 146 HB2 -0.29 -0.01 0.15 -0.04 2.15 1.96 2b98E1 GLN 146 HB3 -0.40 0.04 0.06 -0.04 2.02 1.67 2b98E1 GLN 146 HG2 -0.78 -0.00 -0.18 -0.04 2.40 1.39 2b98E1 GLN 146 HG3 -0.22 0.06 -0.21 -0.04 2.39 1.98 2b98E1 GLN 146 HE21 -0.03 0.07 -0.23 -0.04 6.97 6.74 2b98E1 GLN 146 HE22 -0.06 0.03 -0.38 -0.04 7.69 7.23 2b98E1 GLY 147 H -0.13 0.23 -0.08 -0.55 8.43 7.91 2b98E1 GLY 147 HA2 -0.26 -0.05 0.24 -0.51 4.01 3.43 2b98E1 GLY 147 HA3 -0.17 0.12 0.86 -0.51 4.01 4.31 2b98E1 PHE 148 H 0.00 0.14 -0.07 -0.55 8.34 7.86 2b98E1 PHE 148 HA 0.25 0.06 0.60 -0.75 4.62 4.78 2b98E1 PHE 148 HB2 0.09 0.02 0.01 -0.04 3.15 3.22 2b98E1 PHE 148 HB3 0.11 0.04 0.06 -0.04 3.06 3.22 2b98E1 PHE 148 HD2 0.18 0.00 0.03 -0.04 7.28 7.45 2b98E1 PHE 148 HE2 0.11 -0.00 0.02 -0.04 7.38 7.47 2b98E1 PHE 148 HZ 0.11 0.13 0.05 -0.04 7.32 7.57 2b98E1 GLU 149 H 0.33 0.04 0.08 -0.55 8.60 8.51 2b98E1 GLU 149 HA 0.13 0.05 0.32 -0.75 4.29 4.04 2b98E1 GLU 149 HB2 0.12 0.00 0.04 -0.04 2.09 2.21 2b98E1 GLU 149 HB3 0.09 0.06 0.05 -0.04 1.99 2.16 2b98E1 GLU 149 HG2 0.27 -0.07 0.08 -0.04 2.34 2.58 2b98E1 GLU 149 HG3 0.14 0.01 0.04 -0.04 2.34 2.49 2b98E1 ASP 150 H 0.07 0.06 0.16 -0.55 8.40 8.14 2b98E1 ASP 150 HA 0.05 -0.05 0.46 -0.75 4.63 4.33 2b98E1 ASP 150 HB2 0.04 -0.01 0.12 -0.04 2.71 2.82 2b98E1 ASP 150 HB3 0.02 0.16 0.10 -0.04 2.70 2.95 2b98E1 ALA 151 H 0.03 0.22 0.22 -0.55 8.40 8.33 2b98E1 ALA 151 HA 0.02 0.03 0.53 -0.75 4.34 4.17 2b98E1 ALA 151 HB3 0.02 -0.03 0.10 -0.04 1.41 1.46 2b98E1 GLY 152 H 0.02 0.40 0.06 -0.55 8.43 8.36 2b98E1 GLY 152 HA2 0.01 0.15 0.29 -0.51 4.01 3.95 2b98E1 GLY 152 HA3 0.01 0.06 0.56 -0.51 4.01 4.13 2b98E1 PRO 153 HA -0.00 0.13 0.36 -0.51 4.44 4.42 2b98E1 PRO 153 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.29 2b98E1 PRO 153 HB3 -0.01 0.24 0.14 -0.04 2.02 2.35 2b98E1 PRO 153 HG2 -0.00 -0.01 0.05 -0.04 2.03 2.04 2b98E1 PRO 153 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2b98E1 PRO 153 HD2 0.00 0.07 0.15 -0.04 3.68 3.86 2b98E1 PRO 153 HD3 -0.00 0.20 0.10 -0.04 3.65 3.91