============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 27 1.000 19.588 14.218 8.792 -99.200 -91.000 PHE 33 1.000 13.626 15.575 19.916 -99.200 -91.000 HIS 35 0.900 14.794 21.885 17.684 -99.200 -91.000 TRP 36 1.040 9.853 23.482 11.029 -99.200 -91.000 TRP6 36 1.020 10.175 24.130 8.780 -99.200 -91.000 TRP 47 1.040 12.889 26.402 18.869 -99.200 -91.000 TRP6 47 1.020 11.409 25.647 20.551 -99.200 -91.000 TYR 60 0.840 3.536 23.428 17.963 -99.200 -91.000 PHE 64 1.000 6.896 32.220 16.267 -99.200 -91.000 TYR 80 0.840 5.337 18.059 4.756 -99.200 -91.000 TYR 94 0.840 8.559 31.548 8.250 -99.200 -91.000 TYR 95 0.840 17.287 30.674 7.804 -99.200 -91.000 TYR 102 0.840 17.807 6.815 19.978 -99.200 -91.000 TYR 104 0.840 26.809 13.769 28.249 -99.200 -91.000 TYR 105 0.840 25.255 19.986 23.584 -99.200 -91.000 TRP 111 1.040 21.191 25.568 11.712 -99.200 -91.000 TRP6 111 1.020 19.851 27.286 12.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap2B1 GLU 1 HA 0.03 -0.06 0.15 -0.75 4.29 3.66 1ap2B1 GLU 1 HB2 0.03 -0.03 0.02 -0.04 2.09 2.07 1ap2B1 GLU 1 HB3 0.04 0.13 0.03 -0.04 1.99 2.15 1ap2B1 GLU 1 HG2 0.02 -0.01 0.05 -0.04 2.34 2.35 1ap2B1 GLU 1 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1ap2B1 VAL 2 H 0.06 0.07 0.14 -0.55 8.24 7.96 1ap2B1 VAL 2 HA 0.18 0.36 1.08 -0.75 4.13 5.00 1ap2B1 VAL 2 HB 0.32 -0.04 -0.02 -0.04 2.12 2.33 1ap2B1 VAL 2 HG13 0.19 -0.02 -0.12 -0.04 0.97 0.98 1ap2B1 VAL 2 HG23 0.01 -0.03 0.04 -0.04 0.95 0.94 1ap2B1 GLN 3 H 0.15 0.71 0.38 -0.55 8.47 9.16 1ap2B1 GLN 3 HA 0.11 0.12 0.69 -0.75 4.36 4.51 1ap2B1 GLN 3 HB2 0.05 0.05 -0.28 -0.04 2.15 1.93 1ap2B1 GLN 3 HB3 0.03 -0.06 -0.11 -0.04 2.02 1.84 1ap2B1 GLN 3 HG2 0.06 -0.03 0.08 -0.04 2.40 2.47 1ap2B1 GLN 3 HG3 0.05 0.07 -0.04 -0.04 2.39 2.43 1ap2B1 GLN 3 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.89 1ap2B1 GLN 3 HE22 0.03 0.03 -0.04 -0.04 7.69 7.66 1ap2B1 LEU 4 H 0.08 0.26 0.04 -0.55 8.37 8.20 1ap2B1 LEU 4 HA -0.00 0.30 0.94 -0.75 4.35 4.83 1ap2B1 LEU 4 HB2 0.07 0.06 -0.20 -0.04 1.64 1.53 1ap2B1 LEU 4 HB3 -0.01 -0.03 -0.09 -0.04 1.64 1.46 1ap2B1 LEU 4 HG 0.12 0.04 -0.24 -0.04 1.64 1.53 1ap2B1 LEU 4 HD13 0.14 -0.04 -0.42 -0.04 0.93 0.58 1ap2B1 LEU 4 HD23 -0.09 0.04 -0.36 -0.04 0.89 0.44 1ap2B1 GLN 5 H -0.03 0.55 0.15 -0.55 8.47 8.59 1ap2B1 GLN 5 HA 0.02 0.04 0.71 -0.75 4.36 4.37 1ap2B1 GLN 5 HB2 -0.01 -0.06 0.05 -0.04 2.15 2.09 1ap2B1 GLN 5 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1ap2B1 GLN 5 HG2 -0.01 -0.08 -0.15 -0.04 2.40 2.12 1ap2B1 GLN 5 HG3 -0.04 0.07 -0.09 -0.04 2.39 2.29 1ap2B1 GLN 5 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.88 1ap2B1 GLN 5 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 1ap2B1 GLN 6 H 0.04 0.14 0.28 -0.55 8.47 8.39 1ap2B1 GLN 6 HA 0.05 0.33 1.09 -0.75 4.36 5.08 1ap2B1 GLN 6 HB2 0.07 -0.04 0.10 -0.04 2.15 2.24 1ap2B1 GLN 6 HB3 0.10 0.10 0.10 -0.04 2.02 2.28 1ap2B1 GLN 6 HG2 -0.00 0.11 -0.02 -0.04 2.40 2.45 1ap2B1 GLN 6 HG3 0.04 -0.04 0.02 -0.04 2.39 2.37 1ap2B1 GLN 6 HE21 0.21 0.38 0.15 -0.04 6.97 7.66 1ap2B1 GLN 6 HE22 0.22 0.09 0.01 -0.04 7.69 7.98 1ap2B1 SER 7 H 0.09 0.23 0.29 -0.55 8.46 8.52 1ap2B1 SER 7 HA 0.04 0.05 0.46 -0.75 4.49 4.29 1ap2B1 SER 7 HB2 0.05 0.01 0.21 -0.04 3.95 4.18 1ap2B1 SER 7 HB3 0.07 -0.05 0.19 -0.04 3.93 4.10 1ap2B1 GLY 8 H 0.03 0.03 0.18 -0.55 8.43 8.13 1ap2B1 GLY 8 HA2 0.03 0.08 0.50 -0.51 4.01 4.12 1ap2B1 GLY 8 HA3 0.03 0.00 0.41 -0.51 4.01 3.94 1ap2B1 ALA 9 H 0.03 0.02 0.20 -0.55 8.40 8.10 1ap2B1 ALA 9 HA 0.03 0.16 0.50 -0.75 4.34 4.28 1ap2B1 ALA 9 HB3 0.02 -0.01 0.14 -0.04 1.41 1.52 1ap2B1 GLU 10 H 0.02 0.60 0.41 -0.55 8.60 9.08 1ap2B1 GLU 10 HA 0.00 0.14 0.91 -0.75 4.29 4.59 1ap2B1 GLU 10 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 1ap2B1 GLU 10 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 1ap2B1 GLU 10 HG2 0.00 0.14 -0.66 -0.04 2.34 1.79 1ap2B1 GLU 10 HG3 -0.03 -0.03 -0.12 -0.04 2.34 2.10 1ap2B1 LEU 11 H -0.00 0.21 0.08 -0.55 8.37 8.11 1ap2B1 LEU 11 HA 0.01 0.47 0.91 -0.75 4.35 4.98 1ap2B1 LEU 11 HB2 0.01 -0.04 -0.07 -0.04 1.64 1.49 1ap2B1 LEU 11 HB3 0.00 -0.06 0.17 -0.04 1.64 1.71 1ap2B1 LEU 11 HG 0.01 -0.06 -0.04 -0.04 1.64 1.51 1ap2B1 LEU 11 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.72 1ap2B1 LEU 11 HD23 0.01 0.04 -0.07 -0.04 0.89 0.83 1ap2B1 VAL 12 H -0.00 0.43 0.20 -0.55 8.24 8.32 1ap2B1 VAL 12 HA -0.01 0.15 0.96 -0.75 4.13 4.48 1ap2B1 VAL 12 HB -0.02 0.03 -0.15 -0.04 2.12 1.93 1ap2B1 VAL 12 HG13 -0.03 0.02 0.02 -0.04 0.97 0.95 1ap2B1 VAL 12 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.68 1ap2B1 ARG 13 H -0.01 0.08 0.14 -0.55 8.46 8.12 1ap2B1 ARG 13 HA -0.00 0.22 0.69 -0.75 4.34 4.49 1ap2B1 ARG 13 HB2 -0.01 -0.07 0.10 -0.04 1.90 1.88 1ap2B1 ARG 13 HB3 -0.01 0.09 -0.01 -0.04 1.80 1.83 1ap2B1 ARG 13 HG2 -0.00 0.06 -0.05 -0.04 1.67 1.64 1ap2B1 ARG 13 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 1ap2B1 ARG 13 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1ap2B1 ARG 13 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 1ap2B1 PRO 14 HA -0.00 0.10 0.27 -0.51 4.44 4.30 1ap2B1 PRO 14 HB2 -0.00 0.01 0.08 -0.04 2.28 2.33 1ap2B1 PRO 14 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1ap2B1 PRO 14 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1ap2B1 PRO 14 HG3 0.00 -0.04 -0.05 -0.04 2.03 1.91 1ap2B1 PRO 14 HD2 -0.00 0.09 0.15 -0.04 3.68 3.88 1ap2B1 PRO 14 HD3 0.00 0.21 0.12 -0.04 3.65 3.93 1ap2B1 GLY 15 H -0.01 0.31 0.24 -0.55 8.43 8.42 1ap2B1 GLY 15 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.86 1ap2B1 GLY 15 HA3 -0.01 0.17 0.83 -0.51 4.01 4.49 1ap2B1 ALA 16 H -0.02 0.52 -0.10 -0.55 8.40 8.26 1ap2B1 ALA 16 HA -0.03 0.06 0.57 -0.75 4.34 4.19 1ap2B1 ALA 16 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 1ap2B1 SER 17 H -0.04 0.08 0.21 -0.55 8.46 8.16 1ap2B1 SER 17 HA -0.06 0.26 0.94 -0.75 4.49 4.88 1ap2B1 SER 17 HB2 -0.05 -0.06 0.12 -0.04 3.95 3.92 1ap2B1 SER 17 HB3 -0.07 -0.01 0.02 -0.04 3.93 3.83 1ap2B1 VAL 18 H -0.10 0.50 0.30 -0.55 8.24 8.39 1ap2B1 VAL 18 HA -0.08 0.05 0.60 -0.75 4.13 3.95 1ap2B1 VAL 18 HB -0.09 0.01 -0.44 -0.04 2.12 1.55 1ap2B1 VAL 18 HG13 -0.20 -0.01 -0.24 -0.04 0.97 0.48 1ap2B1 VAL 18 HG23 -0.07 0.02 0.01 -0.04 0.95 0.86 1ap2B1 LYS 19 H -0.08 0.22 0.16 -0.55 8.42 8.17 1ap2B1 LYS 19 HA -0.13 0.26 0.97 -0.75 4.32 4.67 1ap2B1 LYS 19 HB2 -0.09 -0.04 0.00 -0.04 1.87 1.70 1ap2B1 LYS 19 HB3 -0.03 0.00 -0.05 -0.04 1.79 1.66 1ap2B1 LYS 19 HG2 -0.08 -0.00 -0.09 -0.04 1.46 1.24 1ap2B1 LYS 19 HG3 -0.13 0.00 -0.08 -0.04 1.46 1.20 1ap2B1 LYS 19 HD2 -0.19 -0.00 -0.08 -0.04 1.69 1.37 1ap2B1 LYS 19 HD3 -0.39 -0.00 -0.12 -0.04 1.68 1.12 1ap2B1 LYS 19 HE2 -0.60 -0.02 -0.11 -0.04 2.99 2.21 1ap2B1 LYS 19 HE3 -0.22 0.01 -0.10 -0.04 2.99 2.63 1ap2B1 LEU 20 H -0.15 0.37 0.26 -0.55 8.37 8.31 1ap2B1 LEU 20 HA 0.03 0.18 0.91 -0.75 4.35 4.72 1ap2B1 LEU 20 HB2 -0.42 0.01 0.14 -0.04 1.64 1.34 1ap2B1 LEU 20 HB3 0.10 0.02 -0.01 -0.04 1.64 1.71 1ap2B1 LEU 20 HG -0.03 0.06 -0.03 -0.04 1.64 1.60 1ap2B1 LEU 20 HD13 -0.18 0.07 -0.38 -0.04 0.93 0.40 1ap2B1 LEU 20 HD23 -0.38 0.01 -0.08 -0.04 0.89 0.41 1ap2B1 SER 21 H 0.14 0.14 0.23 -0.55 8.46 8.43 1ap2B1 SER 21 HA 0.02 0.38 1.23 -0.75 4.49 5.36 1ap2B1 SER 21 HB2 -0.08 0.02 -0.04 -0.04 3.95 3.81 1ap2B1 SER 21 HB3 0.01 0.02 -0.06 -0.04 3.93 3.86 1ap2B1 CYS 22 H -0.07 0.55 0.24 -0.55 8.50 8.68 1ap2B1 CYS 22 HA -0.03 0.26 0.87 -0.75 4.58 4.93 1ap2B1 CYS 22 HB2 -0.33 -0.00 -0.13 -0.04 2.97 2.47 1ap2B1 CYS 22 HB3 -0.15 -0.02 0.11 -0.04 2.97 2.88 1ap2B1 THR 23 H -0.06 0.56 0.21 -0.55 8.28 8.44 1ap2B1 THR 23 HA -0.12 0.17 0.88 -0.75 4.39 4.57 1ap2B1 THR 23 HB -0.06 -0.06 0.12 -0.04 4.32 4.28 1ap2B1 THR 23 HG23 -0.08 0.06 -0.01 -0.04 1.22 1.15 1ap2B1 ALA 24 H -0.18 0.55 0.44 -0.55 8.40 8.65 1ap2B1 ALA 24 HA -0.25 0.22 1.05 -0.75 4.34 4.61 1ap2B1 ALA 24 HB3 -0.80 -0.03 0.07 -0.04 1.41 0.61 1ap2B1 SER 25 H -0.25 0.71 0.41 -0.55 8.46 8.78 1ap2B1 SER 25 HA -0.16 0.11 0.97 -0.75 4.49 4.66 1ap2B1 SER 25 HB2 -0.03 0.00 0.07 -0.04 3.95 3.96 1ap2B1 SER 25 HB3 -0.05 0.01 0.07 -0.04 3.93 3.92 1ap2B1 GLY 26 H -0.08 0.14 0.16 -0.55 8.43 8.10 1ap2B1 GLY 26 HA2 0.04 0.03 0.35 -0.51 4.01 3.92 1ap2B1 GLY 26 HA3 0.12 0.32 0.87 -0.51 4.01 4.81 1ap2B1 PHE 27 H -0.23 0.18 -0.12 -0.55 8.34 7.62 1ap2B1 PHE 27 HA 0.00 0.05 0.35 -0.75 4.62 4.27 1ap2B1 PHE 27 HB2 0.00 -0.02 -0.06 -0.04 3.15 3.04 1ap2B1 PHE 27 HB3 -0.00 0.29 -0.11 -0.04 3.06 3.20 1ap2B1 PHE 27 HD2 0.00 0.05 -0.55 -0.04 7.28 6.73 1ap2B1 PHE 27 HE2 -0.02 -0.01 -0.22 -0.04 7.38 7.09 1ap2B1 PHE 27 HZ -0.04 0.03 -0.22 -0.04 7.32 7.04 1ap2B1 ASN 28 H 0.14 0.20 0.06 -0.55 8.53 8.39 1ap2B1 ASN 28 HA -0.04 0.17 0.73 -0.75 4.76 4.87 1ap2B1 ASN 28 HB2 0.02 0.09 0.06 -0.04 2.88 3.01 1ap2B1 ASN 28 HB3 0.07 0.03 0.13 -0.04 2.79 2.98 1ap2B1 ASN 28 HD21 0.04 0.04 -0.02 -0.04 7.03 7.04 1ap2B1 ASN 28 HD22 0.04 0.06 -0.02 -0.04 7.74 7.78 1ap2B1 ILE 29 H -0.03 0.27 0.16 -0.55 8.25 8.11 1ap2B1 ILE 29 HA 0.23 0.07 0.25 -0.75 4.18 3.98 1ap2B1 ILE 29 HB 0.07 0.05 0.03 -0.04 1.89 2.00 1ap2B1 ILE 29 HG12 0.01 -0.07 -0.03 -0.04 1.49 1.36 1ap2B1 ILE 29 HG13 0.04 0.00 -0.41 -0.04 1.21 0.81 1ap2B1 ILE 29 HG23 -0.07 0.03 0.01 -0.04 0.93 0.86 1ap2B1 ILE 29 HD13 -0.00 -0.00 -0.28 -0.04 0.88 0.55 1ap2B1 LYS 30 H 0.07 0.04 -0.67 -0.55 8.42 7.31 1ap2B1 LYS 30 HA 0.09 0.02 0.30 -0.75 4.32 3.98 1ap2B1 LYS 30 HB2 0.06 -0.06 0.02 -0.04 1.87 1.84 1ap2B1 LYS 30 HB3 0.08 0.05 -0.03 -0.04 1.79 1.85 1ap2B1 LYS 30 HG2 0.08 -0.04 0.08 -0.04 1.46 1.54 1ap2B1 LYS 30 HG3 0.05 0.04 -0.09 -0.04 1.46 1.42 1ap2B1 LYS 30 HD2 0.04 -0.02 0.00 -0.04 1.69 1.68 1ap2B1 LYS 30 HD3 0.06 0.00 0.02 -0.04 1.68 1.73 1ap2B1 LYS 30 HE2 0.04 -0.00 0.03 -0.04 2.99 3.02 1ap2B1 LYS 30 HE3 0.06 -0.01 0.06 -0.04 2.99 3.07 1ap2B1 ASP 31 H 0.16 0.10 -0.82 -0.55 8.40 7.29 1ap2B1 ASP 31 HA 0.25 0.13 0.78 -0.75 4.63 5.03 1ap2B1 ASP 31 HB2 0.14 0.06 -0.01 -0.04 2.71 2.86 1ap2B1 ASP 31 HB3 0.19 -0.05 0.16 -0.04 2.70 2.95 1ap2B1 ASP 32 H 0.17 0.45 0.11 -0.55 8.40 8.58 1ap2B1 ASP 32 HA 0.06 0.16 1.00 -0.75 4.63 5.10 1ap2B1 ASP 32 HB2 0.19 -0.00 -0.10 -0.04 2.71 2.76 1ap2B1 ASP 32 HB3 0.02 -0.08 -0.12 -0.04 2.70 2.48 1ap2B1 PHE 33 H 0.21 0.69 0.39 -0.55 8.34 9.08 1ap2B1 PHE 33 HA 0.01 0.24 0.95 -0.75 4.62 5.06 1ap2B1 PHE 33 HB2 0.10 0.06 0.17 -0.04 3.15 3.44 1ap2B1 PHE 33 HB3 0.12 -0.03 -0.05 -0.04 3.06 3.06 1ap2B1 PHE 33 HD2 0.03 -0.00 -0.23 -0.04 7.28 7.03 1ap2B1 PHE 33 HE2 -0.03 -0.03 -0.08 -0.04 7.38 7.20 1ap2B1 PHE 33 HZ -0.04 -0.01 -0.07 -0.04 7.32 7.16 1ap2B1 MET 34 H -0.04 0.40 0.29 -0.55 8.47 8.57 1ap2B1 MET 34 HA 0.00 0.29 1.00 -0.75 4.52 5.06 1ap2B1 MET 34 HB2 -0.03 -0.06 0.15 -0.04 2.15 2.17 1ap2B1 MET 34 HB3 -0.13 0.07 0.01 -0.04 2.03 1.94 1ap2B1 MET 34 HG2 0.03 0.05 -0.03 -0.04 2.63 2.64 1ap2B1 MET 34 HG3 -0.00 -0.03 -0.06 -0.04 2.56 2.42 1ap2B1 MET 34 HE3 -0.07 0.03 -0.15 -0.04 2.10 1.87 1ap2B1 HIS 35 H 0.04 0.58 0.29 -0.55 8.41 8.77 1ap2B1 HIS 35 HA 0.04 0.27 1.04 -0.75 4.63 5.22 1ap2B1 HIS 35 HB2 -0.14 -0.04 -0.05 -0.04 3.26 3.00 1ap2B1 HIS 35 HB3 0.23 -0.03 0.01 -0.04 3.20 3.36 1ap2B1 HIS 35 HD2 0.03 0.18 -0.37 -0.04 6.97 6.77 1ap2B1 HIS 35 HE1 0.12 0.01 -0.12 -0.04 7.75 7.70 1ap2B1 TRP 36 H 0.06 0.38 0.35 -0.55 7.97 8.21 1ap2B1 TRP 36 HA -0.02 0.29 0.99 -0.75 4.62 5.12 1ap2B1 TRP 36 HB2 -0.21 -0.04 0.08 -0.04 3.23 3.03 1ap2B1 TRP 36 HB3 -0.09 0.02 -0.06 -0.04 3.23 3.07 1ap2B1 TRP 36 HD1 -0.13 0.02 -0.31 -0.04 7.22 6.76 1ap2B1 TRP 36 HE1 -0.06 -0.02 -0.34 -0.04 10.20 9.74 1ap2B1 TRP 36 HE3 0.06 0.10 -0.13 -0.04 7.59 7.58 1ap2B1 TRP 36 HZ2 -0.06 0.06 -0.43 -0.04 7.44 6.97 1ap2B1 TRP 36 HZ3 0.04 0.05 -0.26 -0.04 7.13 6.92 1ap2B1 TRP 36 HH2 -0.02 -0.04 -0.45 -0.04 7.19 6.64 1ap2B1 VAL 37 H 0.24 0.62 0.26 -0.55 8.24 8.81 1ap2B1 VAL 37 HA 0.12 0.20 1.07 -0.75 4.13 4.77 1ap2B1 VAL 37 HB 0.39 -0.03 -0.01 -0.04 2.12 2.43 1ap2B1 VAL 37 HG13 0.32 0.02 -0.22 -0.04 0.97 1.04 1ap2B1 VAL 37 HG23 0.19 -0.02 -0.26 -0.04 0.95 0.81 1ap2B1 LYS 38 H 0.03 0.72 0.36 -0.55 8.42 8.97 1ap2B1 LYS 38 HA -0.29 0.25 1.03 -0.75 4.32 4.55 1ap2B1 LYS 38 HB2 -0.27 -0.01 -0.07 -0.04 1.87 1.48 1ap2B1 LYS 38 HB3 -0.13 -0.00 0.08 -0.04 1.79 1.69 1ap2B1 LYS 38 HG2 -0.17 -0.02 -0.38 -0.04 1.46 0.86 1ap2B1 LYS 38 HG3 -0.65 0.04 -0.15 -0.04 1.46 0.66 1ap2B1 LYS 38 HD2 0.31 -0.04 -0.10 -0.04 1.69 1.82 1ap2B1 LYS 38 HD3 0.16 -0.04 -0.14 -0.04 1.68 1.62 1ap2B1 LYS 38 HE2 0.06 0.08 -0.18 -0.04 2.99 2.90 1ap2B1 LYS 38 HE3 0.32 -0.04 -0.10 -0.04 2.99 3.13 1ap2B1 GLN 39 H -0.23 0.54 0.25 -0.55 8.47 8.47 1ap2B1 GLN 39 HA 0.05 0.19 0.89 -0.75 4.36 4.75 1ap2B1 GLN 39 HB2 0.22 -0.05 -0.15 -0.04 2.15 2.14 1ap2B1 GLN 39 HB3 0.18 0.00 0.09 -0.04 2.02 2.24 1ap2B1 GLN 39 HG2 0.09 -0.04 -0.33 -0.04 2.40 2.08 1ap2B1 GLN 39 HG3 0.08 0.07 -0.22 -0.04 2.39 2.29 1ap2B1 GLN 39 HE21 0.04 -0.12 -0.00 -0.04 6.97 6.84 1ap2B1 GLN 39 HE22 0.06 0.18 -0.00 -0.04 7.69 7.89 1ap2B1 ARG 40 H 0.03 0.15 0.11 -0.55 8.46 8.20 1ap2B1 ARG 40 HA -0.01 0.23 0.75 -0.75 4.34 4.56 1ap2B1 ARG 40 HB2 0.03 -0.16 0.10 -0.04 1.90 1.83 1ap2B1 ARG 40 HB3 0.03 0.09 0.18 -0.04 1.80 2.06 1ap2B1 ARG 40 HG2 0.01 0.07 -0.10 -0.04 1.67 1.60 1ap2B1 ARG 40 HG3 0.05 -0.06 0.00 -0.04 1.67 1.62 1ap2B1 ARG 40 HD2 0.06 0.24 0.04 -0.04 3.22 3.52 1ap2B1 ARG 40 HD3 0.05 -0.11 0.03 -0.04 3.22 3.14 1ap2B1 PRO 41 HA 0.03 0.07 0.28 -0.51 4.44 4.31 1ap2B1 PRO 41 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 1ap2B1 PRO 41 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 1ap2B1 PRO 41 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1ap2B1 PRO 41 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 1ap2B1 PRO 41 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 1ap2B1 PRO 41 HD3 0.02 0.22 0.21 -0.04 3.65 4.05 1ap2B1 GLU 42 H 0.03 -0.07 -0.77 -0.55 8.60 7.24 1ap2B1 GLU 42 HA 0.02 0.00 0.31 -0.75 4.29 3.88 1ap2B1 GLU 42 HB2 0.04 0.00 0.10 -0.04 2.09 2.19 1ap2B1 GLU 42 HB3 0.03 -0.09 0.10 -0.04 1.99 1.99 1ap2B1 GLU 42 HG2 0.03 -0.00 0.03 -0.04 2.34 2.36 1ap2B1 GLU 42 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1ap2B1 GLN 43 H 0.04 0.08 0.01 -0.55 8.47 8.05 1ap2B1 GLN 43 HA 0.04 0.08 0.23 -0.75 4.36 3.96 1ap2B1 GLN 43 HB2 0.02 -0.01 0.21 -0.04 2.15 2.33 1ap2B1 GLN 43 HB3 0.02 0.31 -0.05 -0.04 2.02 2.26 1ap2B1 GLN 43 HG2 0.02 -0.01 -0.59 -0.04 2.40 1.78 1ap2B1 GLN 43 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 1ap2B1 GLN 43 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 1ap2B1 GLN 43 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 1ap2B1 GLY 44 H 0.04 0.04 0.08 -0.55 8.43 8.04 1ap2B1 GLY 44 HA2 0.05 0.03 0.44 -0.51 4.01 4.02 1ap2B1 GLY 44 HA3 0.06 0.02 0.34 -0.51 4.01 3.91 1ap2B1 LEU 45 H 0.08 0.06 0.22 -0.55 8.37 8.18 1ap2B1 LEU 45 HA 0.14 0.25 0.76 -0.75 4.35 4.74 1ap2B1 LEU 45 HB2 0.14 -0.06 0.07 -0.04 1.64 1.76 1ap2B1 LEU 45 HB3 0.23 -0.04 -0.00 -0.04 1.64 1.78 1ap2B1 LEU 45 HG 0.06 0.09 0.01 -0.04 1.64 1.75 1ap2B1 LEU 45 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.84 1ap2B1 LEU 45 HD23 0.14 0.01 -0.11 -0.04 0.89 0.89 1ap2B1 GLU 46 H 0.17 0.44 0.27 -0.55 8.60 8.94 1ap2B1 GLU 46 HA 0.24 0.11 0.92 -0.75 4.29 4.81 1ap2B1 GLU 46 HB2 0.23 -0.07 0.09 -0.04 2.09 2.30 1ap2B1 GLU 46 HB3 0.35 0.01 0.03 -0.04 1.99 2.34 1ap2B1 GLU 46 HG2 0.16 0.07 -0.37 -0.04 2.34 2.16 1ap2B1 GLU 46 HG3 0.15 0.15 -0.17 -0.04 2.34 2.43 1ap2B1 TRP 47 H 0.41 0.14 0.13 -0.55 7.97 8.10 1ap2B1 TRP 47 HA 0.09 0.08 0.59 -0.75 4.62 4.63 1ap2B1 TRP 47 HB2 0.11 0.01 0.09 -0.04 3.23 3.40 1ap2B1 TRP 47 HB3 0.13 -0.01 0.08 -0.04 3.23 3.39 1ap2B1 TRP 47 HD1 0.10 0.00 -0.04 -0.04 7.22 7.24 1ap2B1 TRP 47 HE1 0.57 0.00 -0.13 -0.04 10.20 10.60 1ap2B1 TRP 47 HE3 0.13 -0.04 -0.20 -0.04 7.59 7.44 1ap2B1 TRP 47 HZ2 -0.06 -0.02 -0.17 -0.04 7.44 7.14 1ap2B1 TRP 47 HZ3 0.09 0.05 -0.31 -0.04 7.13 6.91 1ap2B1 TRP 47 HH2 0.01 -0.00 -0.17 -0.04 7.19 6.98 1ap2B1 ILE 48 H -0.50 0.65 0.51 -0.55 8.25 8.36 1ap2B1 ILE 48 HA -0.55 0.10 0.90 -0.75 4.18 3.87 1ap2B1 ILE 48 HB -0.27 0.16 0.09 -0.04 1.89 1.83 1ap2B1 ILE 48 HG12 -1.40 -0.02 -0.08 -0.04 1.49 -0.05 1ap2B1 ILE 48 HG13 -1.07 0.03 -0.23 -0.04 1.21 -0.10 1ap2B1 ILE 48 HG23 -0.27 -0.02 -0.19 -0.04 0.93 0.40 1ap2B1 ILE 48 HD13 -0.11 -0.03 -0.33 -0.04 0.88 0.37 1ap2B1 GLY 49 H -1.12 0.25 0.38 -0.55 8.43 7.39 1ap2B1 GLY 49 HA2 -1.97 0.14 0.50 -0.51 4.01 2.17 1ap2B1 GLY 49 HA3 -0.67 0.04 0.62 -0.51 4.01 3.49 1ap2B1 ARG 50 H -0.34 0.51 0.36 -0.55 8.46 8.44 1ap2B1 ARG 50 HA -0.24 0.35 0.99 -0.75 4.34 4.68 1ap2B1 ARG 50 HB2 -0.60 -0.04 -0.02 -0.04 1.90 1.20 1ap2B1 ARG 50 HB3 -0.67 -0.04 -0.15 -0.04 1.80 0.90 1ap2B1 ARG 50 HG2 0.40 -0.01 -0.09 -0.04 1.67 1.94 1ap2B1 ARG 50 HG3 -0.05 -0.05 -0.07 -0.04 1.67 1.47 1ap2B1 ARG 50 HD2 -0.26 -0.00 -0.16 -0.04 3.22 2.76 1ap2B1 ARG 50 HD3 0.17 0.00 -0.14 -0.04 3.22 3.21 1ap2B1 ILE 51 H -0.33 0.30 0.24 -0.55 8.25 7.90 1ap2B1 ILE 51 HA -0.31 0.27 0.72 -0.75 4.18 4.11 1ap2B1 ILE 51 HB -0.13 0.05 -0.26 -0.04 1.89 1.50 1ap2B1 ILE 51 HG12 -0.12 -0.16 -0.27 -0.04 1.49 0.90 1ap2B1 ILE 51 HG13 -0.15 0.12 -0.20 -0.04 1.21 0.94 1ap2B1 ILE 51 HG23 -0.05 0.01 -0.21 -0.04 0.93 0.64 1ap2B1 ILE 51 HD13 -0.03 0.08 -0.17 -0.04 0.88 0.72 1ap2B1 ASP 52 H -0.27 0.57 0.12 -0.55 8.40 8.28 1ap2B1 ASP 52 HA -0.37 0.27 0.96 -0.75 4.63 4.74 1ap2B1 ASP 52 HB2 -0.52 0.13 0.04 -0.04 2.71 2.32 1ap2B1 ASP 52 HB3 -0.14 -0.28 0.32 -0.04 2.70 2.56 1ap2B1 PRO 53 HA -0.00 0.06 0.30 -0.51 4.44 4.29 1ap2B1 PRO 53 HB2 0.05 0.00 -0.24 -0.04 2.28 2.05 1ap2B1 PRO 53 HB3 0.03 -0.07 -0.08 -0.04 2.02 1.86 1ap2B1 PRO 53 HG2 0.06 0.21 0.01 -0.04 2.03 2.27 1ap2B1 PRO 53 HG3 0.01 -0.02 -0.05 -0.04 2.03 1.94 1ap2B1 PRO 53 HD2 0.06 0.32 0.33 -0.04 3.68 4.36 1ap2B1 PRO 53 HD3 -0.08 0.26 0.06 -0.04 3.65 3.84 1ap2B1 ALA 54 H 0.05 0.05 -0.45 -0.55 8.40 7.51 1ap2B1 ALA 54 HA 0.05 0.09 0.51 -0.75 4.34 4.25 1ap2B1 ALA 54 HB3 0.10 0.03 0.06 -0.04 1.41 1.56 1ap2B1 ASN 55 H 0.02 -0.00 0.03 -0.55 8.53 8.02 1ap2B1 ASN 55 HA 0.02 0.21 0.78 -0.75 4.76 5.02 1ap2B1 ASN 55 HB2 -0.00 -0.12 0.11 -0.04 2.88 2.82 1ap2B1 ASN 55 HB3 0.01 0.04 0.08 -0.04 2.79 2.89 1ap2B1 ASN 55 HD21 0.03 0.01 -0.02 -0.04 7.03 7.02 1ap2B1 ASN 55 HD22 0.02 0.02 0.01 -0.04 7.74 7.76 1ap2B1 ASP 56 H -0.03 0.72 0.17 -0.55 8.40 8.71 1ap2B1 ASP 56 HA -0.03 0.01 0.22 -0.75 4.63 4.08 1ap2B1 ASP 56 HB2 -0.00 0.20 -0.24 -0.04 2.71 2.63 1ap2B1 ASP 56 HB3 -0.01 -0.03 0.24 -0.04 2.70 2.86 1ap2B1 ASN 57 H -0.06 -0.04 -0.04 -0.55 8.53 7.84 1ap2B1 ASN 57 HA -0.04 0.13 0.57 -0.75 4.76 4.66 1ap2B1 ASN 57 HB2 -0.08 -0.10 0.09 -0.04 2.88 2.75 1ap2B1 ASN 57 HB3 -0.05 0.11 0.02 -0.04 2.79 2.83 1ap2B1 ASN 57 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1ap2B1 ASN 57 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1ap2B1 THR 58 H -0.07 0.15 0.23 -0.55 8.28 8.04 1ap2B1 THR 58 HA -0.26 0.24 1.05 -0.75 4.39 4.66 1ap2B1 THR 58 HB -0.74 -0.07 0.13 -0.04 4.32 3.60 1ap2B1 THR 58 HG23 -0.14 0.03 0.00 -0.04 1.22 1.07 1ap2B1 LYS 59 H -0.51 0.43 0.16 -0.55 8.42 7.95 1ap2B1 LYS 59 HA -0.03 0.09 0.61 -0.75 4.32 4.24 1ap2B1 LYS 59 HB2 0.02 0.08 -0.30 -0.04 1.87 1.63 1ap2B1 LYS 59 HB3 0.16 -0.13 0.08 -0.04 1.79 1.86 1ap2B1 LYS 59 HG2 0.26 -0.03 -0.05 -0.04 1.46 1.59 1ap2B1 LYS 59 HG3 0.40 0.06 -0.13 -0.04 1.46 1.75 1ap2B1 LYS 59 HD2 0.12 0.01 0.12 -0.04 1.69 1.89 1ap2B1 LYS 59 HD3 0.08 0.04 0.07 -0.04 1.68 1.83 1ap2B1 LYS 59 HE2 0.11 -0.03 -0.02 -0.04 2.99 3.02 1ap2B1 LYS 59 HE3 0.16 0.01 -0.01 -0.04 2.99 3.12 1ap2B1 TYR 60 H 0.13 0.15 0.14 -0.55 8.29 8.17 1ap2B1 TYR 60 HA -0.36 0.22 1.20 -0.75 4.56 4.86 1ap2B1 TYR 60 HB2 -0.02 -0.04 0.04 -0.04 3.06 3.01 1ap2B1 TYR 60 HB3 -0.07 0.05 0.17 -0.04 2.98 3.09 1ap2B1 TYR 60 HD2 -0.09 -0.00 -0.06 -0.04 7.15 6.96 1ap2B1 TYR 60 HE2 -0.08 -0.10 -0.10 -0.04 6.85 6.53 1ap2B1 ALA 61 H 0.05 0.61 0.32 -0.55 8.40 8.84 1ap2B1 ALA 61 HA 0.32 0.16 0.65 -0.75 4.34 4.72 1ap2B1 ALA 61 HB3 0.39 -0.00 0.12 -0.04 1.41 1.87 1ap2B1 PRO 62 HA 0.06 0.07 0.39 -0.51 4.44 4.45 1ap2B1 PRO 62 HB2 0.05 0.02 0.05 -0.04 2.28 2.36 1ap2B1 PRO 62 HB3 0.05 0.06 0.10 -0.04 2.02 2.18 1ap2B1 PRO 62 HG2 0.09 0.05 0.10 -0.04 2.03 2.23 1ap2B1 PRO 62 HG3 0.10 0.07 0.11 -0.04 2.03 2.28 1ap2B1 PRO 62 HD2 0.17 0.09 0.23 -0.04 3.68 4.12 1ap2B1 PRO 62 HD3 0.21 0.24 0.28 -0.04 3.65 4.34 1ap2B1 LYS 63 H 0.02 0.09 -0.31 -0.55 8.42 7.66 1ap2B1 LYS 63 HA -0.11 0.16 0.56 -0.75 4.32 4.18 1ap2B1 LYS 63 HB2 -0.32 0.04 0.07 -0.04 1.87 1.63 1ap2B1 LYS 63 HB3 -0.12 -0.01 0.05 -0.04 1.79 1.67 1ap2B1 LYS 63 HG2 -0.04 -0.05 0.01 -0.04 1.46 1.34 1ap2B1 LYS 63 HG3 -0.49 0.03 -0.12 -0.04 1.46 0.84 1ap2B1 LYS 63 HD2 -0.68 0.04 -0.08 -0.04 1.69 0.93 1ap2B1 LYS 63 HD3 -0.29 0.00 -0.03 -0.04 1.68 1.33 1ap2B1 LYS 63 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1ap2B1 LYS 63 HE3 0.13 0.02 -0.01 -0.04 2.99 3.10 1ap2B1 PHE 64 H 0.09 0.42 -0.16 -0.55 8.34 8.14 1ap2B1 PHE 64 HA -0.03 0.23 0.91 -0.75 4.62 4.99 1ap2B1 PHE 64 HB2 -0.02 0.03 0.25 -0.04 3.15 3.38 1ap2B1 PHE 64 HB3 -0.03 -0.04 0.06 -0.04 3.06 3.00 1ap2B1 PHE 64 HD2 0.02 -0.00 0.05 -0.04 7.28 7.31 1ap2B1 PHE 64 HE2 0.07 0.02 -0.10 -0.04 7.38 7.34 1ap2B1 PHE 64 HZ 0.05 0.00 -0.09 -0.04 7.32 7.24 1ap2B1 GLN 65 H 0.07 0.60 0.10 -0.55 8.47 8.70 1ap2B1 GLN 65 HA -0.45 0.03 0.37 -0.75 4.36 3.55 1ap2B1 GLN 65 HB2 -0.12 -0.03 0.05 -0.04 2.15 2.01 1ap2B1 GLN 65 HB3 0.05 0.03 -0.07 -0.04 2.02 1.99 1ap2B1 GLN 65 HG2 -0.03 0.18 0.01 -0.04 2.40 2.52 1ap2B1 GLN 65 HG3 -0.08 0.04 -0.34 -0.04 2.39 1.97 1ap2B1 GLN 65 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1ap2B1 GLN 65 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.57 1ap2B1 ASP 66 H -0.08 0.13 -0.54 -0.55 8.40 7.37 1ap2B1 ASP 66 HA -0.13 0.18 0.75 -0.75 4.63 4.68 1ap2B1 ASP 66 HB2 -0.06 -0.00 0.02 -0.04 2.71 2.63 1ap2B1 ASP 66 HB3 -0.06 0.02 0.14 -0.04 2.70 2.76 1ap2B1 LYS 67 H -0.11 0.31 -0.25 -0.55 8.42 7.82 1ap2B1 LYS 67 HA -0.06 0.09 0.70 -0.75 4.32 4.30 1ap2B1 LYS 67 HB2 -0.01 0.07 0.10 -0.04 1.87 1.99 1ap2B1 LYS 67 HB3 -0.01 -0.04 -0.18 -0.04 1.79 1.52 1ap2B1 LYS 67 HG2 0.20 -0.03 -0.01 -0.04 1.46 1.57 1ap2B1 LYS 67 HG3 0.03 -0.06 -0.46 -0.04 1.46 0.92 1ap2B1 LYS 67 HD2 0.08 -0.00 -0.03 -0.04 1.69 1.69 1ap2B1 LYS 67 HD3 0.19 -0.06 -0.08 -0.04 1.68 1.69 1ap2B1 LYS 67 HE2 0.03 -0.12 -0.10 -0.04 2.99 2.76 1ap2B1 LYS 67 HE3 -0.00 0.07 0.04 -0.04 2.99 3.06 1ap2B1 ALA 68 H -0.09 0.43 0.20 -0.55 8.40 8.39 1ap2B1 ALA 68 HA -0.12 0.40 1.02 -0.75 4.34 4.89 1ap2B1 ALA 68 HB3 -0.05 -0.04 -0.06 -0.04 1.41 1.21 1ap2B1 THR 69 H -0.13 0.40 0.21 -0.55 8.28 8.21 1ap2B1 THR 69 HA 0.08 0.12 0.74 -0.75 4.39 4.58 1ap2B1 THR 69 HB -0.07 -0.07 0.11 -0.04 4.32 4.24 1ap2B1 THR 69 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.03 1ap2B1 ILE 70 H 0.23 0.18 0.05 -0.55 8.25 8.16 1ap2B1 ILE 70 HA -0.07 0.41 1.02 -0.75 4.18 4.78 1ap2B1 ILE 70 HB -0.11 -0.03 0.05 -0.04 1.89 1.76 1ap2B1 ILE 70 HG12 -0.26 0.07 -0.13 -0.04 1.49 1.13 1ap2B1 ILE 70 HG13 -0.04 -0.12 -0.25 -0.04 1.21 0.76 1ap2B1 ILE 70 HG23 0.15 0.02 -0.26 -0.04 0.93 0.80 1ap2B1 ILE 70 HD13 -0.06 0.01 -0.31 -0.04 0.88 0.47 1ap2B1 ILE 71 H 0.09 0.38 0.25 -0.55 8.25 8.42 1ap2B1 ILE 71 HA 0.06 0.23 0.93 -0.75 4.18 4.64 1ap2B1 ILE 71 HB 0.12 -0.05 -0.01 -0.04 1.89 1.91 1ap2B1 ILE 71 HG12 -0.01 0.02 -0.10 -0.04 1.49 1.36 1ap2B1 ILE 71 HG13 0.02 0.08 -0.40 -0.04 1.21 0.87 1ap2B1 ILE 71 HG23 0.07 0.01 -0.09 -0.04 0.93 0.87 1ap2B1 ILE 71 HD13 -0.04 0.03 -0.19 -0.04 0.88 0.64 1ap2B1 ALA 72 H 0.08 0.27 0.18 -0.55 8.40 8.38 1ap2B1 ALA 72 HA 0.11 0.25 1.08 -0.75 4.34 5.02 1ap2B1 ALA 72 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34 1ap2B1 ASP 73 H 0.07 0.90 0.23 -0.55 8.40 9.05 1ap2B1 ASP 73 HA 0.07 0.20 0.95 -0.75 4.63 5.09 1ap2B1 ASP 73 HB2 0.19 0.08 -0.06 -0.04 2.71 2.87 1ap2B1 ASP 73 HB3 0.16 0.03 0.14 -0.04 2.70 3.00 1ap2B1 THR 74 H 0.03 0.33 0.04 -0.55 8.28 8.13 1ap2B1 THR 74 HA 0.01 0.02 0.42 -0.75 4.39 4.08 1ap2B1 THR 74 HB 0.02 0.06 -0.03 -0.04 4.32 4.33 1ap2B1 THR 74 HG23 0.03 0.01 0.01 -0.04 1.22 1.22 1ap2B1 SER 75 H 0.02 0.11 -0.13 -0.55 8.46 7.91 1ap2B1 SER 75 HA 0.01 0.09 0.34 -0.75 4.49 4.18 1ap2B1 SER 75 HB2 0.01 0.04 0.10 -0.04 3.95 4.05 1ap2B1 SER 75 HB3 0.02 -0.06 0.06 -0.04 3.93 3.92 1ap2B1 SER 76 H 0.02 0.26 -0.61 -0.55 8.46 7.59 1ap2B1 SER 76 HA 0.00 0.24 0.92 -0.75 4.49 4.90 1ap2B1 SER 76 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 1ap2B1 SER 76 HB3 0.04 -0.02 -0.10 -0.04 3.93 3.81 1ap2B1 ASN 77 H -0.01 0.33 0.05 -0.55 8.53 8.35 1ap2B1 ASN 77 HA -0.04 -0.11 0.41 -0.75 4.76 4.26 1ap2B1 ASN 77 HB2 -0.06 0.01 -0.25 -0.04 2.88 2.55 1ap2B1 ASN 77 HB3 -0.10 0.10 0.38 -0.04 2.79 3.12 1ap2B1 ASN 77 HD21 -0.29 0.32 0.24 -0.04 7.03 7.25 1ap2B1 ASN 77 HD22 -0.23 0.45 0.30 -0.04 7.74 8.22 1ap2B1 THR 78 H -0.04 0.32 -0.11 -0.55 8.28 7.90 1ap2B1 THR 78 HA -0.14 0.28 1.00 -0.75 4.39 4.77 1ap2B1 THR 78 HB -0.12 -0.08 -0.06 -0.04 4.32 4.02 1ap2B1 THR 78 HG23 -0.67 -0.02 -0.26 -0.04 1.22 0.23 1ap2B1 ALA 79 H -0.17 0.45 0.20 -0.55 8.40 8.33 1ap2B1 ALA 79 HA 0.01 0.18 1.06 -0.75 4.34 4.83 1ap2B1 ALA 79 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 1ap2B1 TYR 80 H 0.22 1.01 0.41 -0.55 8.29 9.38 1ap2B1 TYR 80 HA 0.16 0.40 1.23 -0.75 4.56 5.59 1ap2B1 TYR 80 HB2 -0.02 -0.11 0.04 -0.04 3.06 2.93 1ap2B1 TYR 80 HB3 -0.07 -0.01 -0.01 -0.04 2.98 2.85 1ap2B1 TYR 80 HD2 0.01 0.04 -0.32 -0.04 7.15 6.85 1ap2B1 TYR 80 HE2 0.01 -0.02 -0.19 -0.04 6.85 6.62 1ap2B1 LEU 81 H -0.23 0.50 0.27 -0.55 8.37 8.37 1ap2B1 LEU 81 HA -0.67 0.18 0.87 -0.75 4.35 3.98 1ap2B1 LEU 81 HB2 -3.31 0.01 -0.12 -0.04 1.64 -1.82 1ap2B1 LEU 81 HB3 -1.11 -0.05 0.13 -0.04 1.64 0.58 1ap2B1 LEU 81 HG -1.78 -0.01 -0.13 -0.04 1.64 -0.32 1ap2B1 LEU 81 HD13 -0.55 0.00 -0.15 -0.04 0.93 0.19 1ap2B1 LEU 81 HD23 -0.47 0.01 -0.26 -0.04 0.89 0.12 1ap2B1 GLN 82 H -0.22 0.77 0.26 -0.55 8.47 8.74 1ap2B1 GLN 82 HA -0.17 0.27 0.98 -0.75 4.36 4.69 1ap2B1 GLN 82 HB2 -0.11 0.11 0.18 -0.04 2.15 2.29 1ap2B1 GLN 82 HB3 -0.11 -0.00 0.03 -0.04 2.02 1.89 1ap2B1 GLN 82 HG2 -0.11 0.03 -0.07 -0.04 2.40 2.20 1ap2B1 GLN 82 HG3 -0.12 -0.08 -0.06 -0.04 2.39 2.09 1ap2B1 GLN 82 HE21 -0.07 -0.01 -0.08 -0.04 6.97 6.77 1ap2B1 GLN 82 HE22 -0.08 0.03 -0.08 -0.04 7.69 7.52 1ap2B1 LEU 83 H -0.18 0.81 0.39 -0.55 8.37 8.84 1ap2B1 LEU 83 HA -0.13 0.30 0.96 -0.75 4.35 4.73 1ap2B1 LEU 83 HB2 -0.24 0.00 0.03 -0.04 1.64 1.40 1ap2B1 LEU 83 HB3 -0.13 -0.01 -0.14 -0.04 1.64 1.33 1ap2B1 LEU 83 HG -0.07 0.01 -0.12 -0.04 1.64 1.42 1ap2B1 LEU 83 HD13 -0.10 0.02 -0.20 -0.04 0.93 0.60 1ap2B1 LEU 83 HD23 -0.49 -0.01 -0.17 -0.04 0.89 0.18 1ap2B1 SER 84 H -0.07 0.54 0.22 -0.55 8.46 8.60 1ap2B1 SER 84 HA -0.06 0.05 0.95 -0.75 4.49 4.67 1ap2B1 SER 84 HB2 -0.05 -0.07 0.03 -0.04 3.95 3.82 1ap2B1 SER 84 HB3 -0.07 0.00 -0.04 -0.04 3.93 3.78 1ap2B1 SER 85 H -0.04 0.12 -0.05 -0.55 8.46 7.94 1ap2B1 SER 85 HA -0.03 0.04 0.26 -0.75 4.49 4.01 1ap2B1 SER 85 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.98 1ap2B1 SER 85 HB3 -0.03 0.00 0.08 -0.04 3.93 3.95 1ap2B1 LEU 86 H -0.02 0.32 -0.03 -0.55 8.37 8.09 1ap2B1 LEU 86 HA -0.00 0.17 0.43 -0.75 4.35 4.19 1ap2B1 LEU 86 HB2 -0.02 0.01 -0.07 -0.04 1.64 1.53 1ap2B1 LEU 86 HB3 0.00 -0.02 -0.19 -0.04 1.64 1.40 1ap2B1 LEU 86 HG -0.02 -0.02 -0.24 -0.04 1.64 1.32 1ap2B1 LEU 86 HD13 -0.02 0.01 -0.24 -0.04 0.93 0.64 1ap2B1 LEU 86 HD23 -0.05 0.00 -0.31 -0.04 0.89 0.48 1ap2B1 THR 87 H 0.02 0.24 0.17 -0.55 8.28 8.16 1ap2B1 THR 87 HA 0.01 0.17 0.70 -0.75 4.39 4.51 1ap2B1 THR 87 HB 0.01 -0.03 0.16 -0.04 4.32 4.41 1ap2B1 THR 87 HG23 -0.00 0.09 -0.22 -0.04 1.22 1.04 1ap2B1 SER 88 H 0.01 0.21 0.17 -0.55 8.46 8.30 1ap2B1 SER 88 HA 0.02 0.08 0.47 -0.75 4.49 4.31 1ap2B1 SER 88 HB2 0.01 -0.02 0.19 -0.04 3.95 4.10 1ap2B1 SER 88 HB3 0.02 0.08 0.02 -0.04 3.93 4.00 1ap2B1 GLU 89 H 0.02 0.06 -0.20 -0.55 8.60 7.94 1ap2B1 GLU 89 HA 0.04 0.09 0.35 -0.75 4.29 4.02 1ap2B1 GLU 89 HB2 0.02 -0.07 0.05 -0.04 2.09 2.05 1ap2B1 GLU 89 HB3 0.03 0.08 -0.09 -0.04 1.99 1.97 1ap2B1 GLU 89 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 1ap2B1 GLU 89 HG3 0.02 0.04 0.07 -0.04 2.34 2.42 1ap2B1 ASP 90 H 0.06 0.40 -0.63 -0.55 8.40 7.68 1ap2B1 ASP 90 HA 0.16 0.12 0.54 -0.75 4.63 4.70 1ap2B1 ASP 90 HB2 0.06 0.09 0.06 -0.04 2.71 2.88 1ap2B1 ASP 90 HB3 0.12 0.01 0.00 -0.04 2.70 2.79 1ap2B1 THR 91 H 0.07 0.51 -0.13 -0.55 8.28 8.18 1ap2B1 THR 91 HA 0.10 0.29 0.65 -0.75 4.39 4.67 1ap2B1 THR 91 HB 0.04 0.03 0.29 -0.04 4.32 4.64 1ap2B1 THR 91 HG23 0.04 -0.02 0.03 -0.04 1.22 1.23 1ap2B1 ALA 92 H 0.16 0.51 0.47 -0.55 8.40 8.99 1ap2B1 ALA 92 HA -0.01 0.02 0.46 -0.75 4.34 4.05 1ap2B1 ALA 92 HB3 -0.20 0.05 -0.32 -0.04 1.41 0.90 1ap2B1 VAL 93 H -0.16 0.80 0.32 -0.55 8.24 8.65 1ap2B1 VAL 93 HA -0.04 0.12 0.82 -0.75 4.13 4.28 1ap2B1 VAL 93 HB -0.16 0.00 0.09 -0.04 2.12 2.00 1ap2B1 VAL 93 HG13 -0.44 -0.01 -0.29 -0.04 0.97 0.19 1ap2B1 VAL 93 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 1ap2B1 TYR 94 H 0.15 0.65 0.17 -0.55 8.29 8.70 1ap2B1 TYR 94 HA 0.04 0.30 1.18 -0.75 4.56 5.33 1ap2B1 TYR 94 HB2 0.11 0.01 0.17 -0.04 3.06 3.31 1ap2B1 TYR 94 HB3 0.26 0.01 -0.02 -0.04 2.98 3.19 1ap2B1 TYR 94 HD2 -0.02 0.07 -0.11 -0.04 7.15 7.04 1ap2B1 TYR 94 HE2 -0.03 0.03 -0.07 -0.04 6.85 6.73 1ap2B1 TYR 95 H 0.27 0.48 0.25 -0.55 8.29 8.74 1ap2B1 TYR 95 HA 0.15 0.03 0.79 -0.75 4.56 4.78 1ap2B1 TYR 95 HB2 0.33 -0.05 -0.03 -0.04 3.06 3.27 1ap2B1 TYR 95 HB3 0.34 0.04 0.00 -0.04 2.98 3.33 1ap2B1 TYR 95 HD2 0.20 0.05 -0.26 -0.04 7.15 7.11 1ap2B1 TYR 95 HE2 0.07 0.11 -0.15 -0.04 6.85 6.84 1ap2B1 CYS 96 H -0.00 0.13 0.23 -0.55 8.50 8.31 1ap2B1 CYS 96 HA -0.80 0.32 0.99 -0.75 4.58 4.33 1ap2B1 CYS 96 HB2 -1.25 0.12 0.05 -0.04 2.97 1.85 1ap2B1 CYS 96 HB3 -1.38 -0.00 -0.10 -0.04 2.97 1.44 1ap2B1 ALA 97 H -0.48 0.49 0.21 -0.55 8.40 8.08 1ap2B1 ALA 97 HA -0.41 0.22 0.95 -0.75 4.34 4.34 1ap2B1 ALA 97 HB3 -1.24 0.00 -0.03 -0.04 1.41 0.10 1ap2B1 ARG 98 H -0.29 0.42 0.22 -0.55 8.46 8.27 1ap2B1 ARG 98 HA -0.02 0.43 1.06 -0.75 4.34 5.06 1ap2B1 ARG 98 HB2 -0.05 -0.08 -0.06 -0.04 1.90 1.67 1ap2B1 ARG 98 HB3 0.04 0.02 -0.22 -0.04 1.80 1.60 1ap2B1 ARG 98 HG2 -0.20 0.00 -0.18 -0.04 1.67 1.25 1ap2B1 ARG 98 HG3 -0.12 0.09 -0.02 -0.04 1.67 1.58 1ap2B1 ARG 98 HD2 -0.22 -0.12 -0.07 -0.04 3.22 2.76 1ap2B1 ARG 98 HD3 -0.20 0.09 -0.90 -0.04 3.22 2.17 1ap2B1 ARG 99 H 0.03 0.24 0.24 -0.55 8.46 8.42 1ap2B1 ARG 99 HA -0.16 0.18 0.69 -0.75 4.34 4.29 1ap2B1 ARG 99 HB2 -0.20 0.05 -0.12 -0.04 1.90 1.59 1ap2B1 ARG 99 HB3 0.05 -0.06 0.00 -0.04 1.80 1.75 1ap2B1 ARG 99 HG2 -0.20 -0.11 -0.50 -0.04 1.67 0.83 1ap2B1 ARG 99 HG3 -0.22 0.23 -0.09 -0.04 1.67 1.56 1ap2B1 ARG 99 HD2 -0.06 -0.09 -0.09 -0.04 3.22 2.93 1ap2B1 ARG 99 HD3 -0.18 -0.01 -0.09 -0.04 3.22 2.90 1ap2B1 GLU 100 H -0.16 0.20 0.07 -0.55 8.60 8.17 1ap2B1 GLU 100 HA -0.07 0.11 0.67 -0.75 4.29 4.24 1ap2B1 GLU 100 HB2 -0.10 0.03 0.01 -0.04 2.09 1.98 1ap2B1 GLU 100 HB3 -0.05 0.06 -0.01 -0.04 1.99 1.94 1ap2B1 GLU 100 HG2 -0.18 -0.04 -0.06 -0.04 2.34 2.01 1ap2B1 GLU 100 HG3 -0.16 -0.00 0.05 -0.04 2.34 2.19 1ap2B1 VAL 101 H -0.13 0.30 0.28 -0.55 8.24 8.14 1ap2B1 VAL 101 HA -0.34 0.18 0.61 -0.75 4.13 3.83 1ap2B1 VAL 101 HB -0.47 -0.01 -0.06 -0.04 2.12 1.53 1ap2B1 VAL 101 HG13 -1.45 0.00 -0.06 -0.04 0.97 -0.57 1ap2B1 VAL 101 HG23 -0.16 -0.01 -0.06 -0.04 0.95 0.67 1ap2B1 TYR 102 H 0.03 0.15 0.02 -0.55 8.29 7.94 1ap2B1 TYR 102 HA -0.05 0.09 0.49 -0.75 4.56 4.34 1ap2B1 TYR 102 HB2 -0.03 0.01 0.21 -0.04 3.06 3.21 1ap2B1 TYR 102 HB3 -0.02 0.00 0.19 -0.04 2.98 3.11 1ap2B1 TYR 102 HD2 -0.00 0.02 0.07 -0.04 7.15 7.19 1ap2B1 TYR 102 HE2 0.02 0.03 0.03 -0.04 6.85 6.88 1ap2B1 SER 103 H -0.02 0.70 0.04 -0.55 8.46 8.64 1ap2B1 SER 103 HA 0.07 -0.03 0.33 -0.75 4.49 4.10 1ap2B1 SER 103 HB2 0.03 -0.06 0.05 -0.04 3.95 3.93 1ap2B1 SER 103 HB3 0.01 0.12 -0.54 -0.04 3.93 3.48 1ap2B1 TYR 104 H 0.18 0.10 0.09 -0.55 8.29 8.11 1ap2B1 TYR 104 HA 0.02 0.04 0.39 -0.75 4.56 4.25 1ap2B1 TYR 104 HB2 0.02 -0.02 0.16 -0.04 3.06 3.19 1ap2B1 TYR 104 HB3 0.04 -0.05 0.17 -0.04 2.98 3.11 1ap2B1 TYR 104 HD2 0.04 -0.01 -0.04 -0.04 7.15 7.11 1ap2B1 TYR 104 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 1ap2B1 TYR 105 H 0.24 0.16 -0.01 -0.55 8.29 8.13 1ap2B1 TYR 105 HA -0.08 0.22 0.65 -0.75 4.56 4.59 1ap2B1 TYR 105 HB2 -0.05 0.07 -0.12 -0.04 3.06 2.92 1ap2B1 TYR 105 HB3 0.12 -0.06 -0.02 -0.04 2.98 2.99 1ap2B1 TYR 105 HD2 -0.04 0.03 -0.08 -0.04 7.15 7.03 1ap2B1 TYR 105 HE2 -0.04 -0.00 -0.07 -0.04 6.85 6.70 1ap2B1 SER 106 H -0.86 0.25 0.02 -0.55 8.46 7.33 1ap2B1 SER 106 HA -0.35 0.09 0.58 -0.75 4.49 4.05 1ap2B1 SER 106 HB2 -0.16 -0.01 0.12 -0.04 3.95 3.86 1ap2B1 SER 106 HB3 -0.18 0.02 -0.33 -0.04 3.93 3.40 1ap2B1 PRO 107 HA -0.26 0.11 0.50 -0.51 4.44 4.28 1ap2B1 PRO 107 HB2 0.00 0.06 -0.03 -0.04 2.28 2.27 1ap2B1 PRO 107 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 1ap2B1 PRO 107 HG2 -0.04 0.03 -0.05 -0.04 2.03 1.93 1ap2B1 PRO 107 HG3 0.04 0.06 0.01 -0.04 2.03 2.10 1ap2B1 PRO 107 HD2 -0.16 0.11 0.18 -0.04 3.68 3.77 1ap2B1 PRO 107 HD3 -0.24 0.13 0.06 -0.04 3.65 3.57 1ap2B1 LEU 108 H -0.03 0.13 0.06 -0.55 8.37 7.98 1ap2B1 LEU 108 HA -0.17 0.30 0.63 -0.75 4.35 4.36 1ap2B1 LEU 108 HB2 0.09 -0.04 0.17 -0.04 1.64 1.83 1ap2B1 LEU 108 HB3 -0.27 0.03 0.06 -0.04 1.64 1.42 1ap2B1 LEU 108 HG -0.28 -0.03 -0.04 -0.04 1.64 1.24 1ap2B1 LEU 108 HD13 -0.29 -0.01 -0.06 -0.04 0.93 0.53 1ap2B1 LEU 108 HD23 -0.62 0.05 -0.21 -0.04 0.89 0.07 1ap2B1 ASP 109 H -0.04 0.38 0.07 -0.55 8.40 8.27 1ap2B1 ASP 109 HA 0.13 0.08 0.46 -0.75 4.63 4.55 1ap2B1 ASP 109 HB2 0.02 0.00 -0.04 -0.04 2.71 2.65 1ap2B1 ASP 109 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.65 1ap2B1 VAL 110 H 0.00 0.05 0.09 -0.55 8.24 7.83 1ap2B1 VAL 110 HA 0.18 0.15 0.64 -0.75 4.13 4.35 1ap2B1 VAL 110 HB -0.01 -0.07 -0.03 -0.04 2.12 1.97 1ap2B1 VAL 110 HG13 0.11 0.03 -0.11 -0.04 0.97 0.96 1ap2B1 VAL 110 HG23 -0.03 -0.00 -0.01 -0.04 0.95 0.86 1ap2B1 TRP 111 H 0.29 0.23 0.23 -0.55 7.97 8.18 1ap2B1 TRP 111 HA -0.03 0.15 0.98 -0.75 4.62 4.96 1ap2B1 TRP 111 HB2 -0.06 -0.00 0.03 -0.04 3.23 3.16 1ap2B1 TRP 111 HB3 -0.05 0.04 0.05 -0.04 3.23 3.22 1ap2B1 TRP 111 HD1 -0.06 -0.00 -1.00 -0.04 7.22 6.11 1ap2B1 TRP 111 HE1 -0.08 0.69 -0.03 -0.04 10.20 10.75 1ap2B1 TRP 111 HE3 -0.16 0.01 -0.12 -0.04 7.59 7.27 1ap2B1 TRP 111 HZ2 -0.06 -0.02 -0.04 -0.04 7.44 7.29 1ap2B1 TRP 111 HZ3 -0.05 -0.04 -0.13 -0.04 7.13 6.87 1ap2B1 TRP 111 HH2 -0.01 -0.05 -0.09 -0.04 7.19 7.00 1ap2B1 GLY 112 H 0.13 0.57 0.38 -0.55 8.43 8.96 1ap2B1 GLY 112 HA2 0.10 0.28 0.75 -0.51 4.01 4.62 1ap2B1 GLY 112 HA3 0.07 -0.08 0.45 -0.51 4.01 3.94 1ap2B1 ALA 113 H 0.11 0.18 0.26 -0.55 8.40 8.40 1ap2B1 ALA 113 HA 0.17 0.11 0.47 -0.75 4.34 4.34 1ap2B1 ALA 113 HB3 0.09 0.00 0.15 -0.04 1.41 1.61 1ap2B1 GLY 114 H 0.18 -0.10 -0.31 -0.55 8.43 7.65 1ap2B1 GLY 114 HA2 -0.04 0.12 0.24 -0.51 4.01 3.82 1ap2B1 GLY 114 HA3 -0.25 0.12 0.38 -0.51 4.01 3.75 1ap2B1 THR 115 H 0.07 0.56 0.22 -0.55 8.28 8.58 1ap2B1 THR 115 HA 0.05 0.17 0.91 -0.75 4.39 4.75 1ap2B1 THR 115 HB 0.07 0.37 -0.05 -0.04 4.32 4.68 1ap2B1 THR 115 HG23 0.18 -0.06 0.10 -0.04 1.22 1.39 1ap2B1 THR 116 H 0.04 0.13 0.14 -0.55 8.28 8.04 1ap2B1 THR 116 HA 0.07 0.16 0.76 -0.75 4.39 4.62 1ap2B1 THR 116 HB 0.04 -0.08 0.08 -0.04 4.32 4.32 1ap2B1 THR 116 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 1ap2B1 VAL 117 H 0.15 0.85 0.42 -0.55 8.24 9.11 1ap2B1 VAL 117 HA 0.04 0.15 1.03 -0.75 4.13 4.60 1ap2B1 VAL 117 HB 0.32 0.04 0.18 -0.04 2.12 2.62 1ap2B1 VAL 117 HG13 -0.02 -0.03 -0.28 -0.04 0.97 0.60 1ap2B1 VAL 117 HG23 -0.12 0.01 -0.21 -0.04 0.95 0.59 1ap2B1 THR 118 H 0.03 0.76 0.30 -0.55 8.28 8.83 1ap2B1 THR 118 HA 0.05 0.07 0.94 -0.75 4.39 4.69 1ap2B1 THR 118 HB 0.02 0.04 0.00 -0.04 4.32 4.35 1ap2B1 THR 118 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.19 1ap2B1 VAL 119 H 0.03 0.10 0.07 -0.55 8.24 7.90 1ap2B1 VAL 119 HA 0.01 0.27 0.93 -0.75 4.13 4.58 1ap2B1 VAL 119 HB 0.02 -0.01 -0.08 -0.04 2.12 2.02 1ap2B1 VAL 119 HG13 0.01 -0.03 -0.52 -0.04 0.97 0.38 1ap2B1 VAL 119 HG23 0.02 -0.02 -0.33 -0.04 0.95 0.59 1ap2B1 PRO 120 HA 0.01 0.05 0.14 -0.51 4.44 4.13 1ap2B1 PRO 120 HB2 0.01 0.06 0.03 -0.04 2.28 2.34 1ap2B1 PRO 120 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1ap2B1 PRO 120 HG2 0.02 0.08 0.11 -0.04 2.03 2.20 1ap2B1 PRO 120 HG3 0.02 -0.03 0.13 -0.04 2.03 2.10 1ap2B1 PRO 120 HD2 0.03 -0.08 0.22 -0.04 3.68 3.81 1ap2B1 PRO 120 HD3 0.02 0.04 0.00 -0.04 3.65 3.67