============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 38 0.840 35.793 8.923 10.213 -99.200 -91.000 TRP 41 1.040 46.733 13.054 17.821 -99.200 -91.000 TRP6 41 1.020 48.912 12.157 18.034 -99.200 -91.000 TYR 42 0.840 42.119 7.486 22.651 -99.200 -91.000 TYR 55 0.840 36.124 14.884 17.926 -99.200 -91.000 TRP 56 1.040 36.007 13.061 12.364 -99.200 -91.000 TRP6 56 1.020 33.995 14.278 12.161 -99.200 -91.000 PHE 68 1.000 47.390 19.210 25.131 -99.200 -91.000 PHE 77 1.000 46.515 11.723 10.105 -99.200 -91.000 TYR 92 0.840 50.624 13.805 25.348 -99.200 -91.000 TYR 93 0.840 49.561 5.104 24.303 -99.200 -91.000 TYR 98 0.840 38.657 4.578 6.780 -99.200 -91.000 TYR 100 0.840 34.818 -2.740 13.746 -99.200 -91.000 PHE 104 1.000 43.917 2.410 20.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap2C1 ASP 1 HA 0.03 -0.02 0.22 -0.75 4.63 4.11 1ap2C1 ASP 1 HB2 0.03 0.01 0.04 -0.04 2.71 2.75 1ap2C1 ASP 1 HB3 0.02 -0.04 0.06 -0.04 2.70 2.70 1ap2C1 ILE 2 H 0.03 0.16 0.05 -0.55 8.25 7.95 1ap2C1 ILE 2 HA 0.02 0.07 0.60 -0.75 4.18 4.12 1ap2C1 ILE 2 HB 0.02 0.03 0.09 -0.04 1.89 1.99 1ap2C1 ILE 2 HG12 0.02 -0.05 -0.08 -0.04 1.49 1.34 1ap2C1 ILE 2 HG13 0.04 0.04 -0.09 -0.04 1.21 1.16 1ap2C1 ILE 2 HG23 0.00 -0.05 -0.15 -0.04 0.93 0.70 1ap2C1 ILE 2 HD13 0.08 0.02 -0.08 -0.04 0.88 0.85 1ap2C1 VAL 3 H 0.02 0.08 0.25 -0.55 8.24 8.04 1ap2C1 VAL 3 HA 0.02 0.19 0.81 -0.75 4.13 4.40 1ap2C1 VAL 3 HB 0.02 -0.05 0.17 -0.04 2.12 2.22 1ap2C1 VAL 3 HG13 0.03 0.00 -0.20 -0.04 0.97 0.76 1ap2C1 VAL 3 HG23 0.02 0.04 -0.05 -0.04 0.95 0.93 1ap2C1 MET 4 H 0.03 0.27 0.13 -0.55 8.47 8.34 1ap2C1 MET 4 HA 0.02 0.24 0.90 -0.75 4.52 4.92 1ap2C1 MET 4 HB2 0.02 0.07 -0.27 -0.04 2.15 1.93 1ap2C1 MET 4 HB3 -0.03 -0.05 -0.22 -0.04 2.03 1.69 1ap2C1 MET 4 HG2 -0.02 0.05 -0.29 -0.04 2.63 2.33 1ap2C1 MET 4 HG3 -0.08 0.04 -0.34 -0.04 2.56 2.14 1ap2C1 MET 4 HE3 -0.13 0.01 -0.35 -0.04 2.10 1.59 1ap2C1 THR 5 H 0.05 0.97 0.35 -0.55 8.28 9.10 1ap2C1 THR 5 HA 0.06 0.12 1.16 -0.75 4.39 4.98 1ap2C1 THR 5 HB 0.05 0.03 0.15 -0.04 4.32 4.51 1ap2C1 THR 5 HG23 0.06 0.00 -0.12 -0.04 1.22 1.12 1ap2C1 GLN 6 H 0.09 0.08 0.24 -0.55 8.47 8.34 1ap2C1 GLN 6 HA 0.14 0.45 1.15 -0.75 4.36 5.34 1ap2C1 GLN 6 HB2 0.14 0.03 -0.08 -0.04 2.15 2.20 1ap2C1 GLN 6 HB3 0.20 0.10 -0.00 -0.04 2.02 2.27 1ap2C1 GLN 6 HG2 0.09 0.05 -0.15 -0.04 2.40 2.35 1ap2C1 GLN 6 HG3 0.12 -0.16 0.04 -0.04 2.39 2.35 1ap2C1 GLN 6 HE21 0.36 0.38 0.10 -0.04 6.97 7.76 1ap2C1 GLN 6 HE22 0.33 0.12 -0.12 -0.04 7.69 7.98 1ap2C1 SER 7 H 0.14 0.51 0.24 -0.55 8.46 8.80 1ap2C1 SER 7 HA 0.07 -0.11 0.36 -0.75 4.49 4.05 1ap2C1 SER 7 HB2 0.06 -0.02 0.17 -0.04 3.95 4.12 1ap2C1 SER 7 HB3 0.07 0.01 -0.44 -0.04 3.93 3.53 1ap2C1 PRO 8 HA 0.05 0.02 0.46 -0.51 4.44 4.46 1ap2C1 PRO 8 HB2 0.03 0.22 0.08 -0.04 2.28 2.57 1ap2C1 PRO 8 HB3 0.03 -0.00 0.16 -0.04 2.02 2.17 1ap2C1 PRO 8 HG2 0.02 0.09 0.07 -0.04 2.03 2.17 1ap2C1 PRO 8 HG3 0.02 0.01 0.11 -0.04 2.03 2.13 1ap2C1 PRO 8 HD2 0.03 0.09 0.25 -0.04 3.68 4.01 1ap2C1 PRO 8 HD3 0.03 0.15 0.47 -0.04 3.65 4.26 1ap2C1 SER 9 H 0.05 0.12 0.18 -0.55 8.46 8.27 1ap2C1 SER 9 HA 0.07 0.26 0.46 -0.75 4.49 4.52 1ap2C1 SER 9 HB2 0.04 0.01 -0.00 -0.04 3.95 3.96 1ap2C1 SER 9 HB3 0.06 0.06 0.14 -0.04 3.93 4.15 1ap2C1 SER 10 H 0.04 0.09 -0.17 -0.55 8.46 7.87 1ap2C1 SER 10 HA 0.03 0.37 0.89 -0.75 4.49 5.03 1ap2C1 SER 10 HB2 0.03 -0.09 -0.03 -0.04 3.95 3.81 1ap2C1 SER 10 HB3 0.02 -0.05 -0.07 -0.04 3.93 3.78 1ap2C1 LEU 11 H 0.03 0.54 0.20 -0.55 8.37 8.59 1ap2C1 LEU 11 HA 0.01 0.06 0.70 -0.75 4.35 4.37 1ap2C1 LEU 11 HB2 0.01 0.02 -0.20 -0.04 1.64 1.43 1ap2C1 LEU 11 HB3 -0.00 -0.00 0.03 -0.04 1.64 1.63 1ap2C1 LEU 11 HG 0.01 0.07 0.06 -0.04 1.64 1.73 1ap2C1 LEU 11 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1ap2C1 LEU 11 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 1ap2C1 THR 12 H 0.01 0.09 0.07 -0.55 8.28 7.90 1ap2C1 THR 12 HA 0.01 0.03 0.46 -0.75 4.39 4.14 1ap2C1 THR 12 HB 0.01 -0.04 -0.26 -0.04 4.32 3.99 1ap2C1 THR 12 HG23 0.01 -0.02 0.02 -0.04 1.22 1.20 1ap2C1 VAL 13 H 0.01 0.89 0.43 -0.55 8.24 9.03 1ap2C1 VAL 13 HA -0.01 0.13 0.86 -0.75 4.13 4.36 1ap2C1 VAL 13 HB -0.02 -0.06 0.03 -0.04 2.12 2.03 1ap2C1 VAL 13 HG13 -0.01 0.08 -0.26 -0.04 0.97 0.73 1ap2C1 VAL 13 HG23 0.01 0.00 -0.23 -0.04 0.95 0.70 1ap2C1 THR 14 H -0.01 0.17 0.16 -0.55 8.28 8.05 1ap2C1 THR 14 HA -0.00 0.21 0.87 -0.75 4.39 4.71 1ap2C1 THR 14 HB -0.01 -0.03 0.02 -0.04 4.32 4.26 1ap2C1 THR 14 HG23 -0.01 -0.04 -0.22 -0.04 1.22 0.91 1ap2C1 ALA 15 H -0.01 0.14 0.12 -0.55 8.40 8.11 1ap2C1 ALA 15 HA -0.01 0.12 0.38 -0.75 4.34 4.08 1ap2C1 ALA 15 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 1ap2C1 GLY 16 H -0.03 0.39 0.31 -0.55 8.43 8.55 1ap2C1 GLY 16 HA2 -0.04 -0.02 0.30 -0.51 4.01 3.74 1ap2C1 GLY 16 HA3 -0.03 0.17 0.89 -0.51 4.01 4.54 1ap2C1 GLU 17 H -0.03 0.39 -0.02 -0.55 8.60 8.40 1ap2C1 GLU 17 HA -0.03 0.08 0.54 -0.75 4.29 4.12 1ap2C1 GLU 17 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.10 1ap2C1 GLU 17 HB3 -0.03 0.10 0.05 -0.04 1.99 2.06 1ap2C1 GLU 17 HG2 -0.02 0.02 0.00 -0.04 2.34 2.30 1ap2C1 GLU 17 HG3 -0.02 0.00 -0.08 -0.04 2.34 2.20 1ap2C1 LYS 18 H -0.04 0.08 0.24 -0.55 8.42 8.14 1ap2C1 LYS 18 HA -0.08 0.40 0.68 -0.75 4.32 4.57 1ap2C1 LYS 18 HB2 -0.06 0.26 0.22 -0.04 1.87 2.25 1ap2C1 LYS 18 HB3 -0.04 -0.12 0.20 -0.04 1.79 1.78 1ap2C1 LYS 18 HG2 -0.06 -0.06 -0.39 -0.04 1.46 0.91 1ap2C1 LYS 18 HG3 -0.07 -0.01 -0.11 -0.04 1.46 1.23 1ap2C1 LYS 18 HD2 -0.05 -0.03 -0.07 -0.04 1.69 1.50 1ap2C1 LYS 18 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 1ap2C1 LYS 18 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.82 1ap2C1 LYS 18 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1ap2C1 VAL 19 H -0.10 0.38 0.23 -0.55 8.24 8.20 1ap2C1 VAL 19 HA -0.06 0.17 0.97 -0.75 4.13 4.45 1ap2C1 VAL 19 HB -0.06 0.06 -0.04 -0.04 2.12 2.04 1ap2C1 VAL 19 HG13 -0.11 -0.01 -0.08 -0.04 0.97 0.74 1ap2C1 VAL 19 HG23 -0.12 0.02 -0.27 -0.04 0.95 0.54 1ap2C1 THR 20 H -0.05 0.19 0.19 -0.55 8.28 8.06 1ap2C1 THR 20 HA -0.09 0.19 0.97 -0.75 4.39 4.72 1ap2C1 THR 20 HB -0.02 0.01 -0.08 -0.04 4.32 4.20 1ap2C1 THR 20 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 1ap2C1 MET 21 H -0.08 0.56 0.37 -0.55 8.47 8.77 1ap2C1 MET 21 HA 0.02 0.25 1.00 -0.75 4.52 5.03 1ap2C1 MET 21 HB2 -0.26 0.06 -0.07 -0.04 2.15 1.84 1ap2C1 MET 21 HB3 -0.16 -0.17 0.03 -0.04 2.03 1.69 1ap2C1 MET 21 HG2 0.14 -0.02 -0.09 -0.04 2.63 2.62 1ap2C1 MET 21 HG3 -0.03 0.12 -0.06 -0.04 2.56 2.55 1ap2C1 MET 21 HE3 -0.50 0.00 -0.25 -0.04 2.10 1.31 1ap2C1 SER 22 H 0.12 0.68 0.33 -0.55 8.46 9.04 1ap2C1 SER 22 HA 0.21 0.28 1.16 -0.75 4.49 5.39 1ap2C1 SER 22 HB2 0.08 -0.04 0.02 -0.04 3.95 3.97 1ap2C1 SER 22 HB3 0.09 0.11 0.17 -0.04 3.93 4.26 1ap2C1 CYS 23 H 0.31 0.67 0.26 -0.55 8.50 9.19 1ap2C1 CYS 23 HA 0.14 0.26 0.90 -0.75 4.58 5.13 1ap2C1 CYS 23 HB2 0.06 -0.04 -0.15 -0.04 2.97 2.81 1ap2C1 CYS 23 HB3 0.16 -0.01 -0.06 -0.04 2.97 3.02 1ap2C1 LYS 24 H 0.09 0.85 0.36 -0.55 8.42 9.17 1ap2C1 LYS 24 HA 0.18 0.38 1.22 -0.75 4.32 5.34 1ap2C1 LYS 24 HB2 0.07 -0.01 0.09 -0.04 1.87 1.98 1ap2C1 LYS 24 HB3 0.06 0.06 0.03 -0.04 1.79 1.90 1ap2C1 LYS 24 HG2 0.06 -0.09 0.04 -0.04 1.46 1.43 1ap2C1 LYS 24 HG3 0.10 -0.07 -0.38 -0.04 1.46 1.07 1ap2C1 LYS 24 HD2 0.04 0.02 -0.06 -0.04 1.69 1.65 1ap2C1 LYS 24 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.58 1ap2C1 LYS 24 HE2 0.05 -0.01 -0.09 -0.04 2.99 2.90 1ap2C1 LYS 24 HE3 0.06 -0.02 -0.10 -0.04 2.99 2.89 1ap2C1 SER 25 H 0.13 0.44 0.31 -0.55 8.46 8.80 1ap2C1 SER 25 HA 0.04 0.37 1.10 -0.75 4.49 5.24 1ap2C1 SER 25 HB2 0.03 -0.13 0.12 -0.04 3.95 3.93 1ap2C1 SER 25 HB3 0.02 -0.06 -0.03 -0.04 3.93 3.82 1ap2C1 SER 26 H 0.02 0.29 0.31 -0.55 8.46 8.53 1ap2C1 SER 26 HA 0.02 0.10 0.58 -0.75 4.49 4.44 1ap2C1 SER 26 HB2 0.02 0.04 0.17 -0.04 3.95 4.13 1ap2C1 SER 26 HB3 0.02 0.03 0.23 -0.04 3.93 4.17 1ap2C1 GLN 27 H 0.01 0.10 -0.09 -0.55 8.47 7.94 1ap2C1 GLN 27 HA -0.01 0.16 0.74 -0.75 4.36 4.49 1ap2C1 GLN 27 HB2 -0.02 0.03 -0.10 -0.04 2.15 2.02 1ap2C1 GLN 27 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 1ap2C1 GLN 27 HG2 0.01 0.18 -0.36 -0.04 2.40 2.18 1ap2C1 GLN 27 HG3 0.01 -0.20 -0.27 -0.04 2.39 1.89 1ap2C1 GLN 27 HE21 0.03 0.11 -0.22 -0.04 6.97 6.85 1ap2C1 GLN 27 HE22 0.02 0.09 -0.32 -0.04 7.69 7.43 1ap2C1 SER 28 H -0.06 0.11 0.13 -0.55 8.46 8.09 1ap2C1 SER 28 HA -0.02 0.45 0.66 -0.75 4.49 4.82 1ap2C1 SER 28 HB2 -0.05 -0.00 0.08 -0.04 3.95 3.93 1ap2C1 SER 28 HB3 -0.08 0.01 0.17 -0.04 3.93 3.98 1ap2C1 LEU 29 H -0.00 0.36 0.17 -0.55 8.37 8.35 1ap2C1 LEU 29 HA -0.70 0.21 0.76 -0.75 4.35 3.87 1ap2C1 LEU 29 HB2 0.01 -0.03 -0.06 -0.04 1.64 1.51 1ap2C1 LEU 29 HB3 0.03 0.01 0.10 -0.04 1.64 1.73 1ap2C1 LEU 29 HG -0.00 0.13 -0.10 -0.04 1.64 1.63 1ap2C1 LEU 29 HD13 -0.15 0.00 -0.09 -0.04 0.93 0.65 1ap2C1 LEU 29 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 1ap2C1 LEU 30 H -0.24 0.09 -0.30 -0.55 8.37 7.38 1ap2C1 LEU 30 HA 0.03 0.16 0.54 -0.75 4.35 4.33 1ap2C1 LEU 30 HB2 -0.05 -0.07 0.04 -0.04 1.64 1.52 1ap2C1 LEU 30 HB3 -0.06 0.01 -0.12 -0.04 1.64 1.43 1ap2C1 LEU 30 HG 0.01 0.02 -0.17 -0.04 1.64 1.46 1ap2C1 LEU 30 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.74 1ap2C1 LEU 30 HD23 -0.00 0.05 -0.38 -0.04 0.89 0.51 1ap2C1 ASN 31 H 0.08 0.45 0.17 -0.55 8.53 8.68 1ap2C1 ASN 31 HA 0.11 0.17 0.80 -0.75 4.76 5.08 1ap2C1 ASN 31 HB2 -0.06 0.19 0.15 -0.04 2.88 3.11 1ap2C1 ASN 31 HB3 0.12 -0.22 0.28 -0.04 2.79 2.93 1ap2C1 ASN 31 HD21 -0.15 0.03 0.05 -0.04 7.03 6.92 1ap2C1 ASN 31 HD22 -0.39 0.11 0.05 -0.04 7.74 7.47 1ap2C1 SER 32 H 0.03 0.27 0.14 -0.55 8.46 8.36 1ap2C1 SER 32 HA -0.00 0.09 0.32 -0.75 4.49 4.14 1ap2C1 SER 32 HB2 -0.00 0.06 -0.03 -0.04 3.95 3.94 1ap2C1 SER 32 HB3 0.00 0.04 0.09 -0.04 3.93 4.01 1ap2C1 GLY 33 H 0.01 0.02 -0.21 -0.55 8.43 7.70 1ap2C1 GLY 33 HA2 0.00 0.10 0.37 -0.51 4.01 3.97 1ap2C1 GLY 33 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 1ap2C1 ASN 34 H 0.01 0.00 -0.09 -0.55 8.53 7.90 1ap2C1 ASN 34 HA -0.04 0.27 0.92 -0.75 4.76 5.16 1ap2C1 ASN 34 HB2 -0.18 0.05 0.06 -0.04 2.88 2.76 1ap2C1 ASN 34 HB3 -0.01 0.01 -0.02 -0.04 2.79 2.73 1ap2C1 ASN 34 HD21 0.42 0.01 -0.00 -0.04 7.03 7.42 1ap2C1 ASN 34 HD22 0.15 0.04 -0.02 -0.04 7.74 7.87 1ap2C1 GLN 35 H -0.03 0.42 -0.07 -0.55 8.47 8.24 1ap2C1 GLN 35 HA -0.03 -0.00 0.25 -0.75 4.36 3.81 1ap2C1 GLN 35 HB2 -0.06 0.26 -0.01 -0.04 2.15 2.30 1ap2C1 GLN 35 HB3 -0.05 -0.07 0.20 -0.04 2.02 2.06 1ap2C1 GLN 35 HG2 -0.03 0.09 -0.26 -0.04 2.40 2.15 1ap2C1 GLN 35 HG3 -0.03 -0.03 -0.07 -0.04 2.39 2.22 1ap2C1 GLN 35 HE21 -0.02 -0.06 -0.05 -0.04 6.97 6.80 1ap2C1 GLN 35 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 1ap2C1 LYS 36 H -0.05 0.06 0.03 -0.55 8.42 7.91 1ap2C1 LYS 36 HA -0.27 0.25 0.86 -0.75 4.32 4.41 1ap2C1 LYS 36 HB2 -0.51 -0.09 -0.09 -0.04 1.87 1.13 1ap2C1 LYS 36 HB3 -0.91 -0.03 -0.11 -0.04 1.79 0.69 1ap2C1 LYS 36 HG2 -2.98 -0.03 -0.04 -0.04 1.46 -1.63 1ap2C1 LYS 36 HG3 -1.27 0.04 0.04 -0.04 1.46 0.23 1ap2C1 LYS 36 HD2 -0.39 0.07 0.02 -0.04 1.69 1.35 1ap2C1 LYS 36 HD3 -0.44 0.12 -0.38 -0.04 1.68 0.95 1ap2C1 LYS 36 HE2 -0.33 0.03 -0.02 -0.04 2.99 2.64 1ap2C1 LYS 36 HE3 -1.00 -0.07 -0.02 -0.04 2.99 1.86 1ap2C1 ASN 37 H -0.04 0.29 0.06 -0.55 8.53 8.29 1ap2C1 ASN 37 HA 0.18 0.21 0.64 -0.75 4.76 5.04 1ap2C1 ASN 37 HB2 0.23 0.06 0.02 -0.04 2.88 3.15 1ap2C1 ASN 37 HB3 0.27 -0.03 -0.16 -0.04 2.79 2.82 1ap2C1 ASN 37 HD21 0.06 -0.09 -0.21 -0.04 7.03 6.75 1ap2C1 ASN 37 HD22 0.10 0.03 -0.06 -0.04 7.74 7.78 1ap2C1 TYR 38 H 0.49 0.78 0.29 -0.55 8.29 9.30 1ap2C1 TYR 38 HA 0.37 0.02 0.51 -0.75 4.56 4.70 1ap2C1 TYR 38 HB2 0.31 0.02 0.13 -0.04 3.06 3.48 1ap2C1 TYR 38 HB3 0.17 0.03 -0.32 -0.04 2.98 2.82 1ap2C1 TYR 38 HD2 0.14 0.23 0.02 -0.04 7.15 7.50 1ap2C1 TYR 38 HE2 0.09 -0.05 0.02 -0.04 6.85 6.87 1ap2C1 LEU 39 H 0.04 0.48 0.17 -0.55 8.37 8.52 1ap2C1 LEU 39 HA -0.20 0.35 1.03 -0.75 4.35 4.78 1ap2C1 LEU 39 HB2 -0.62 0.01 -0.17 -0.04 1.64 0.83 1ap2C1 LEU 39 HB3 -0.65 -0.00 -0.09 -0.04 1.64 0.86 1ap2C1 LEU 39 HG -0.60 0.06 -0.28 -0.04 1.64 0.77 1ap2C1 LEU 39 HD13 -0.73 -0.00 -0.22 -0.04 0.93 -0.06 1ap2C1 LEU 39 HD23 -0.69 -0.02 -0.21 -0.04 0.89 -0.08 1ap2C1 THR 40 H -0.24 0.46 0.31 -0.55 8.28 8.27 1ap2C1 THR 40 HA -0.08 0.21 1.13 -0.75 4.39 4.90 1ap2C1 THR 40 HB -0.12 0.12 0.22 -0.04 4.32 4.50 1ap2C1 THR 40 HG23 -0.08 -0.02 -0.13 -0.04 1.22 0.95 1ap2C1 TRP 41 H 0.08 0.71 0.38 -0.55 7.97 8.59 1ap2C1 TRP 41 HA 0.01 0.28 1.11 -0.75 4.62 5.27 1ap2C1 TRP 41 HB2 -0.04 -0.11 0.13 -0.04 3.23 3.17 1ap2C1 TRP 41 HB3 0.05 0.06 -0.04 -0.04 3.23 3.26 1ap2C1 TRP 41 HD1 -0.00 0.02 -0.23 -0.04 7.22 6.96 1ap2C1 TRP 41 HE1 0.07 0.09 -0.18 -0.04 10.20 10.14 1ap2C1 TRP 41 HE3 0.17 0.10 -0.30 -0.04 7.59 7.52 1ap2C1 TRP 41 HZ2 0.12 0.01 -0.33 -0.04 7.44 7.19 1ap2C1 TRP 41 HZ3 0.12 0.04 -0.34 -0.04 7.13 6.91 1ap2C1 TRP 41 HH2 0.09 0.02 -0.39 -0.04 7.19 6.87 1ap2C1 TYR 42 H 0.48 0.88 0.42 -0.55 8.29 9.52 1ap2C1 TYR 42 HA 0.15 0.28 1.00 -0.75 4.56 5.24 1ap2C1 TYR 42 HB2 0.32 -0.05 0.02 -0.04 3.06 3.31 1ap2C1 TYR 42 HB3 0.18 -0.03 -0.14 -0.04 2.98 2.95 1ap2C1 TYR 42 HD2 0.21 -0.01 -0.43 -0.04 7.15 6.88 1ap2C1 TYR 42 HE2 0.11 -0.02 -0.21 -0.04 6.85 6.69 1ap2C1 GLN 43 H 0.14 0.63 0.26 -0.55 8.47 8.96 1ap2C1 GLN 43 HA -0.32 0.31 1.04 -0.75 4.36 4.65 1ap2C1 GLN 43 HB2 -0.18 -0.06 -0.06 -0.04 2.15 1.81 1ap2C1 GLN 43 HB3 -0.12 0.01 0.15 -0.04 2.02 2.02 1ap2C1 GLN 43 HG2 -0.41 0.03 -0.23 -0.04 2.40 1.75 1ap2C1 GLN 43 HG3 -1.16 -0.00 -0.12 -0.04 2.39 1.07 1ap2C1 GLN 43 HE21 0.20 -0.06 -0.10 -0.04 6.97 6.97 1ap2C1 GLN 43 HE22 0.24 0.07 -0.11 -0.04 7.69 7.85 1ap2C1 GLN 44 H -0.10 0.63 0.21 -0.55 8.47 8.67 1ap2C1 GLN 44 HA -0.00 0.22 0.95 -0.75 4.36 4.78 1ap2C1 GLN 44 HB2 0.10 -0.13 -0.10 -0.04 2.15 1.98 1ap2C1 GLN 44 HB3 0.16 -0.05 0.07 -0.04 2.02 2.16 1ap2C1 GLN 44 HG2 0.02 0.10 -0.37 -0.04 2.40 2.12 1ap2C1 GLN 44 HG3 0.00 0.23 -0.19 -0.04 2.39 2.39 1ap2C1 GLN 44 HE21 -0.05 -0.10 -0.05 -0.04 6.97 6.73 1ap2C1 GLN 44 HE22 -0.03 0.31 0.01 -0.04 7.69 7.94 1ap2C1 LYS 45 H -0.02 0.20 0.06 -0.55 8.42 8.10 1ap2C1 LYS 45 HA -0.03 0.12 0.70 -0.75 4.32 4.35 1ap2C1 LYS 45 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.86 1ap2C1 LYS 45 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.76 1ap2C1 LYS 45 HG2 -0.00 -0.04 0.07 -0.04 1.46 1.46 1ap2C1 LYS 45 HG3 -0.02 0.12 0.16 -0.04 1.46 1.68 1ap2C1 LYS 45 HD2 -0.04 -0.00 -0.11 -0.04 1.69 1.50 1ap2C1 LYS 45 HD3 -0.02 -0.07 -0.04 -0.04 1.68 1.51 1ap2C1 LYS 45 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 1ap2C1 LYS 45 HE3 0.01 -0.12 0.02 -0.04 2.99 2.86 1ap2C1 PRO 46 HA 0.00 0.05 0.53 -0.51 4.44 4.51 1ap2C1 PRO 46 HB2 0.00 0.02 0.02 -0.04 2.28 2.27 1ap2C1 PRO 46 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1ap2C1 PRO 46 HG2 0.00 0.02 0.13 -0.04 2.03 2.15 1ap2C1 PRO 46 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1ap2C1 PRO 46 HD2 -0.00 0.13 0.23 -0.04 3.68 4.00 1ap2C1 PRO 46 HD3 -0.00 0.13 0.20 -0.04 3.65 3.94 1ap2C1 GLY 47 H -0.00 0.15 0.15 -0.55 8.43 8.18 1ap2C1 GLY 47 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 1ap2C1 GLY 47 HA3 -0.00 0.13 0.64 -0.51 4.01 4.26 1ap2C1 GLN 48 H -0.01 0.31 -0.52 -0.55 8.47 7.71 1ap2C1 GLN 48 HA -0.01 0.18 0.93 -0.75 4.36 4.70 1ap2C1 GLN 48 HB2 -0.01 0.12 -0.04 -0.04 2.15 2.19 1ap2C1 GLN 48 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.99 1ap2C1 GLN 48 HG2 -0.01 0.01 -0.36 -0.04 2.40 2.00 1ap2C1 GLN 48 HG3 -0.01 -0.05 -0.09 -0.04 2.39 2.20 1ap2C1 GLN 48 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 1ap2C1 GLN 48 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 1ap2C1 PRO 49 HA -0.05 0.07 0.50 -0.51 4.44 4.44 1ap2C1 PRO 49 HB2 -0.05 0.08 0.06 -0.04 2.28 2.34 1ap2C1 PRO 49 HB3 -0.05 -0.03 0.10 -0.04 2.02 2.00 1ap2C1 PRO 49 HG2 -0.02 0.08 0.02 -0.04 2.03 2.07 1ap2C1 PRO 49 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.03 1ap2C1 PRO 49 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 1ap2C1 PRO 49 HD3 -0.02 0.13 0.19 -0.04 3.65 3.91 1ap2C1 PRO 50 HA 0.03 0.08 0.28 -0.51 4.44 4.32 1ap2C1 PRO 50 HB2 -0.28 -0.01 -0.13 -0.04 2.28 1.82 1ap2C1 PRO 50 HB3 -0.11 -0.03 -0.08 -0.04 2.02 1.75 1ap2C1 PRO 50 HG2 -0.38 0.02 -0.01 -0.04 2.03 1.62 1ap2C1 PRO 50 HG3 -0.21 0.05 0.00 -0.04 2.03 1.83 1ap2C1 PRO 50 HD2 -0.13 0.08 0.14 -0.04 3.68 3.73 1ap2C1 PRO 50 HD3 -0.12 0.13 0.18 -0.04 3.65 3.80 1ap2C1 LYS 51 H 0.14 0.20 0.07 -0.55 8.42 8.28 1ap2C1 LYS 51 HA 0.10 0.13 0.91 -0.75 4.32 4.70 1ap2C1 LYS 51 HB2 0.03 0.04 0.01 -0.04 1.87 1.91 1ap2C1 LYS 51 HB3 0.02 0.21 0.24 -0.04 1.79 2.21 1ap2C1 LYS 51 HG2 -0.01 -0.05 -0.13 -0.04 1.46 1.22 1ap2C1 LYS 51 HG3 0.03 0.14 -0.28 -0.04 1.46 1.31 1ap2C1 LYS 51 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1ap2C1 LYS 51 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.65 1ap2C1 LYS 51 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1ap2C1 LYS 51 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1ap2C1 LEU 52 H 0.14 0.14 0.08 -0.55 8.37 8.19 1ap2C1 LEU 52 HA -0.07 0.10 0.50 -0.75 4.35 4.13 1ap2C1 LEU 52 HB2 0.11 -0.02 0.07 -0.04 1.64 1.76 1ap2C1 LEU 52 HB3 0.03 0.01 0.08 -0.04 1.64 1.72 1ap2C1 LEU 52 HG 0.03 0.02 -0.30 -0.04 1.64 1.34 1ap2C1 LEU 52 HD13 -0.25 -0.01 -0.04 -0.04 0.93 0.59 1ap2C1 LEU 52 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 1ap2C1 LEU 53 H -0.04 0.46 0.33 -0.55 8.37 8.58 1ap2C1 LEU 53 HA -0.06 0.20 0.89 -0.75 4.35 4.63 1ap2C1 LEU 53 HB2 0.03 -0.05 0.02 -0.04 1.64 1.60 1ap2C1 LEU 53 HB3 -0.14 0.00 -0.09 -0.04 1.64 1.37 1ap2C1 LEU 53 HG -0.10 0.08 -0.15 -0.04 1.64 1.43 1ap2C1 LEU 53 HD13 -0.14 -0.02 -0.19 -0.04 0.93 0.54 1ap2C1 LEU 53 HD23 -0.48 0.02 -0.05 -0.04 0.89 0.33 1ap2C1 ILE 54 H 0.09 0.15 0.27 -0.55 8.25 8.21 1ap2C1 ILE 54 HA 0.01 0.42 0.97 -0.75 4.18 4.83 1ap2C1 ILE 54 HB 0.28 -0.16 -0.08 -0.04 1.89 1.89 1ap2C1 ILE 54 HG12 0.01 0.18 -0.41 -0.04 1.49 1.23 1ap2C1 ILE 54 HG13 -0.00 -0.11 -0.64 -0.04 1.21 0.41 1ap2C1 ILE 54 HG23 0.10 0.02 -0.55 -0.04 0.93 0.46 1ap2C1 ILE 54 HD13 -0.06 0.00 -0.38 -0.04 0.88 0.40 1ap2C1 TYR 55 H -0.28 0.87 0.30 -0.55 8.29 8.63 1ap2C1 TYR 55 HA -0.06 0.10 0.87 -0.75 4.56 4.71 1ap2C1 TYR 55 HB2 -0.27 -0.06 0.06 -0.04 3.06 2.76 1ap2C1 TYR 55 HB3 -0.17 0.02 -0.12 -0.04 2.98 2.67 1ap2C1 TYR 55 HD2 -0.45 -0.04 -0.23 -0.04 7.15 6.39 1ap2C1 TYR 55 HE2 -0.36 0.00 -0.16 -0.04 6.85 6.29 1ap2C1 TRP 56 H 0.20 0.13 0.13 -0.55 7.97 7.89 1ap2C1 TRP 56 HA -0.09 0.27 0.45 -0.75 4.62 4.50 1ap2C1 TRP 56 HB2 -0.12 0.08 -0.29 -0.04 3.23 2.85 1ap2C1 TRP 56 HB3 -0.07 0.00 0.32 -0.04 3.23 3.45 1ap2C1 TRP 56 HD1 -0.42 0.02 -0.08 -0.04 7.22 6.70 1ap2C1 TRP 56 HE1 -1.41 0.01 -0.08 -0.04 10.20 8.68 1ap2C1 TRP 56 HE3 0.01 0.02 -0.00 -0.04 7.59 7.58 1ap2C1 TRP 56 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.33 1ap2C1 TRP 56 HZ3 0.05 0.02 -0.01 -0.04 7.13 7.14 1ap2C1 TRP 56 HH2 0.03 0.00 -0.02 -0.04 7.19 7.16 1ap2C1 ALA 57 H 0.11 0.48 -0.09 -0.55 8.40 8.35 1ap2C1 ALA 57 HA 0.14 -0.00 0.16 -0.75 4.34 3.89 1ap2C1 ALA 57 HB3 0.29 0.03 -0.12 -0.04 1.41 1.57 1ap2C1 SER 58 H 0.09 0.15 -0.67 -0.55 8.46 7.49 1ap2C1 SER 58 HA 0.09 0.16 0.62 -0.75 4.49 4.60 1ap2C1 SER 58 HB2 0.05 0.06 0.21 -0.04 3.95 4.22 1ap2C1 SER 58 HB3 0.10 -0.00 -0.22 -0.04 3.93 3.76 1ap2C1 THR 59 H -0.10 0.39 0.17 -0.55 8.28 8.20 1ap2C1 THR 59 HA -0.14 0.11 0.76 -0.75 4.39 4.37 1ap2C1 THR 59 HB -1.42 -0.09 0.14 -0.04 4.32 2.90 1ap2C1 THR 59 HG23 -0.25 0.02 -0.04 -0.04 1.22 0.92 1ap2C1 ARG 60 H -0.08 0.16 0.25 -0.55 8.46 8.23 1ap2C1 ARG 60 HA -0.03 0.13 0.62 -0.75 4.34 4.31 1ap2C1 ARG 60 HB2 -0.00 -0.10 0.16 -0.04 1.90 1.92 1ap2C1 ARG 60 HB3 0.02 0.10 -0.02 -0.04 1.80 1.86 1ap2C1 ARG 60 HG2 0.04 -0.05 -0.03 -0.04 1.67 1.59 1ap2C1 ARG 60 HG3 0.02 0.09 0.03 -0.04 1.67 1.76 1ap2C1 ARG 60 HD2 0.04 -0.16 -0.01 -0.04 3.22 3.05 1ap2C1 ARG 60 HD3 0.08 0.09 -0.21 -0.04 3.22 3.14 1ap2C1 GLU 61 H 0.04 0.71 0.34 -0.55 8.60 9.14 1ap2C1 GLU 61 HA 0.19 -0.01 0.54 -0.75 4.29 4.25 1ap2C1 GLU 61 HB2 0.06 0.19 0.03 -0.04 2.09 2.33 1ap2C1 GLU 61 HB3 0.05 0.08 -0.02 -0.04 1.99 2.06 1ap2C1 GLU 61 HG2 0.27 -0.03 -0.17 -0.04 2.34 2.37 1ap2C1 GLU 61 HG3 0.06 -0.06 -0.22 -0.04 2.34 2.08 1ap2C1 SER 62 H 0.06 0.05 0.14 -0.55 8.46 8.17 1ap2C1 SER 62 HA 0.03 0.04 0.37 -0.75 4.49 4.18 1ap2C1 SER 62 HB2 0.03 0.00 0.16 -0.04 3.95 4.09 1ap2C1 SER 62 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 1ap2C1 GLY 63 H 0.03 0.10 0.13 -0.55 8.43 8.15 1ap2C1 GLY 63 HA2 0.03 -0.05 0.34 -0.51 4.01 3.82 1ap2C1 GLY 63 HA3 0.03 0.12 0.52 -0.51 4.01 4.16 1ap2C1 VAL 64 H 0.04 0.49 -0.46 -0.55 8.24 7.76 1ap2C1 VAL 64 HA 0.06 0.06 0.53 -0.75 4.13 4.03 1ap2C1 VAL 64 HB 0.03 0.21 0.17 -0.04 2.12 2.49 1ap2C1 VAL 64 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.83 1ap2C1 VAL 64 HG23 -0.05 0.01 0.09 -0.04 0.95 0.96 1ap2C1 PRO 65 HA 0.08 0.05 0.47 -0.51 4.44 4.53 1ap2C1 PRO 65 HB2 0.08 -0.12 0.03 -0.04 2.28 2.23 1ap2C1 PRO 65 HB3 0.06 0.01 0.14 -0.04 2.02 2.18 1ap2C1 PRO 65 HG2 0.29 -0.00 0.07 -0.04 2.03 2.35 1ap2C1 PRO 65 HG3 0.13 0.09 0.11 -0.04 2.03 2.33 1ap2C1 PRO 65 HD2 0.47 0.06 0.18 -0.04 3.68 4.35 1ap2C1 PRO 65 HD3 0.15 0.28 0.32 -0.04 3.65 4.37 1ap2C1 ASP 66 H 0.03 0.11 0.19 -0.55 8.40 8.17 1ap2C1 ASP 66 HA 0.04 0.27 0.45 -0.75 4.63 4.64 1ap2C1 ASP 66 HB2 -0.01 -0.07 0.12 -0.04 2.71 2.71 1ap2C1 ASP 66 HB3 -0.01 0.02 0.03 -0.04 2.70 2.71 1ap2C1 ARG 67 H -0.07 0.01 -0.25 -0.55 8.46 7.60 1ap2C1 ARG 67 HA -0.14 0.01 0.34 -0.75 4.34 3.79 1ap2C1 ARG 67 HB2 -0.22 -0.05 0.09 -0.04 1.90 1.68 1ap2C1 ARG 67 HB3 -0.20 -0.02 0.07 -0.04 1.80 1.61 1ap2C1 ARG 67 HG2 -1.14 0.08 -0.25 -0.04 1.67 0.32 1ap2C1 ARG 67 HG3 -0.70 -0.11 -0.23 -0.04 1.67 0.60 1ap2C1 ARG 67 HD2 -0.52 -0.03 -0.07 -0.04 3.22 2.56 1ap2C1 ARG 67 HD3 -0.29 0.19 -0.07 -0.04 3.22 3.01 1ap2C1 PHE 68 H 0.04 0.36 -0.77 -0.55 8.34 7.41 1ap2C1 PHE 68 HA -0.11 0.14 0.78 -0.75 4.62 4.68 1ap2C1 PHE 68 HB2 -0.03 0.23 0.08 -0.04 3.15 3.39 1ap2C1 PHE 68 HB3 -0.07 -0.06 -0.10 -0.04 3.06 2.78 1ap2C1 PHE 68 HD2 -0.06 0.05 -0.06 -0.04 7.28 7.16 1ap2C1 PHE 68 HE2 0.03 0.00 -0.07 -0.04 7.38 7.30 1ap2C1 PHE 68 HZ 0.12 0.01 -0.07 -0.04 7.32 7.34 1ap2C1 THR 69 H -0.03 0.23 0.24 -0.55 8.28 8.16 1ap2C1 THR 69 HA 0.01 0.25 0.90 -0.75 4.39 4.79 1ap2C1 THR 69 HB -0.04 -0.15 0.16 -0.04 4.32 4.25 1ap2C1 THR 69 HG23 -0.00 0.03 -0.17 -0.04 1.22 1.04 1ap2C1 GLY 70 H -0.08 -0.13 0.18 -0.55 8.43 7.85 1ap2C1 GLY 70 HA2 -0.08 0.01 0.59 -0.51 4.01 4.02 1ap2C1 GLY 70 HA3 0.02 0.10 0.52 -0.51 4.01 4.14 1ap2C1 SER 71 H 0.17 0.55 0.47 -0.55 8.46 9.10 1ap2C1 SER 71 HA 0.13 0.18 0.62 -0.75 4.49 4.67 1ap2C1 SER 71 HB2 0.04 -0.04 0.15 -0.04 3.95 4.06 1ap2C1 SER 71 HB3 0.04 0.04 -0.31 -0.04 3.93 3.65 1ap2C1 GLY 72 H 0.05 0.21 0.20 -0.55 8.43 8.36 1ap2C1 GLY 72 HA2 -0.10 0.05 0.50 -0.51 4.01 3.94 1ap2C1 GLY 72 HA3 -0.08 0.06 0.81 -0.51 4.01 4.28 1ap2C1 SER 73 H -0.49 0.52 0.21 -0.55 8.46 8.15 1ap2C1 SER 73 HA -0.16 0.21 0.63 -0.75 4.49 4.41 1ap2C1 SER 73 HB2 -0.25 -0.17 0.28 -0.04 3.95 3.78 1ap2C1 SER 73 HB3 -0.15 -0.08 0.25 -0.04 3.93 3.91 1ap2C1 GLY 74 H -0.18 0.12 0.15 -0.55 8.43 7.97 1ap2C1 GLY 74 HA2 0.05 0.22 0.70 -0.51 4.01 4.47 1ap2C1 GLY 74 HA3 -0.04 0.03 0.29 -0.51 4.01 3.78 1ap2C1 THR 75 H -0.32 -0.18 -0.04 -0.55 8.28 7.20 1ap2C1 THR 75 HA 0.20 0.20 0.63 -0.75 4.39 4.66 1ap2C1 THR 75 HB -0.04 -0.10 -0.08 -0.04 4.32 4.05 1ap2C1 THR 75 HG23 0.02 0.05 -0.13 -0.04 1.22 1.12 1ap2C1 ASP 76 H -0.27 -0.11 0.13 -0.55 8.40 7.61 1ap2C1 ASP 76 HA 0.02 0.26 0.96 -0.75 4.63 5.12 1ap2C1 ASP 76 HB2 -0.12 -0.12 0.22 -0.04 2.71 2.65 1ap2C1 ASP 76 HB3 -0.04 0.10 0.03 -0.04 2.70 2.74 1ap2C1 PHE 77 H 0.28 0.76 0.37 -0.55 8.34 9.20 1ap2C1 PHE 77 HA 0.12 0.08 1.16 -0.75 4.62 5.22 1ap2C1 PHE 77 HB2 0.14 0.03 0.04 -0.04 3.15 3.32 1ap2C1 PHE 77 HB3 0.29 0.11 0.10 -0.04 3.06 3.52 1ap2C1 PHE 77 HD2 0.07 0.18 -0.26 -0.04 7.28 7.23 1ap2C1 PHE 77 HE2 0.01 0.05 -0.36 -0.04 7.38 7.04 1ap2C1 PHE 77 HZ -0.00 -0.08 -0.32 -0.04 7.32 6.87 1ap2C1 THR 78 H 0.37 0.99 0.45 -0.55 8.28 9.53 1ap2C1 THR 78 HA 0.28 0.39 1.08 -0.75 4.39 5.38 1ap2C1 THR 78 HB 0.07 -0.07 -0.04 -0.04 4.32 4.25 1ap2C1 THR 78 HG23 0.00 -0.02 -0.17 -0.04 1.22 0.98 1ap2C1 LEU 79 H -0.13 0.67 0.42 -0.55 8.37 8.78 1ap2C1 LEU 79 HA -0.52 0.07 0.94 -0.75 4.35 4.09 1ap2C1 LEU 79 HB2 -2.74 -0.01 -0.03 -0.04 1.64 -1.18 1ap2C1 LEU 79 HB3 -0.85 0.00 -0.00 -0.04 1.64 0.75 1ap2C1 LEU 79 HG -1.65 -0.01 -0.09 -0.04 1.64 -0.15 1ap2C1 LEU 79 HD13 -0.46 0.01 -0.20 -0.04 0.93 0.24 1ap2C1 LEU 79 HD23 -0.45 -0.07 0.06 -0.04 0.89 0.39 1ap2C1 THR 80 H -0.22 0.10 0.23 -0.55 8.28 7.85 1ap2C1 THR 80 HA -0.17 0.40 0.98 -0.75 4.39 4.84 1ap2C1 THR 80 HB -0.09 0.02 -0.08 -0.04 4.32 4.13 1ap2C1 THR 80 HG23 -0.08 -0.03 -0.04 -0.04 1.22 1.03 1ap2C1 ILE 81 H -0.17 0.53 0.24 -0.55 8.25 8.31 1ap2C1 ILE 81 HA -0.31 0.46 0.99 -0.75 4.18 4.57 1ap2C1 ILE 81 HB -0.19 -0.03 0.15 -0.04 1.89 1.77 1ap2C1 ILE 81 HG12 -0.24 0.01 -0.12 -0.04 1.49 1.10 1ap2C1 ILE 81 HG13 -0.27 0.06 -0.29 -0.04 1.21 0.67 1ap2C1 ILE 81 HG23 -0.33 -0.04 -0.30 -0.04 0.93 0.21 1ap2C1 ILE 81 HD13 -0.33 0.01 -0.16 -0.04 0.88 0.35 1ap2C1 SER 82 H -0.18 0.51 0.19 -0.55 8.46 8.44 1ap2C1 SER 82 HA -0.09 0.00 0.34 -0.75 4.49 3.99 1ap2C1 SER 82 HB2 -0.08 0.01 -0.03 -0.04 3.95 3.81 1ap2C1 SER 82 HB3 -0.08 0.03 0.10 -0.04 3.93 3.94 1ap2C1 SER 83 H -0.15 0.08 -0.27 -0.55 8.46 7.56 1ap2C1 SER 83 HA -0.08 0.30 0.33 -0.75 4.49 4.28 1ap2C1 SER 83 HB2 -0.07 -0.12 -0.10 -0.04 3.95 3.62 1ap2C1 SER 83 HB3 -0.06 -0.06 -0.02 -0.04 3.93 3.74 1ap2C1 VAL 84 H -0.08 0.66 -0.04 -0.55 8.24 8.24 1ap2C1 VAL 84 HA -0.11 -0.00 0.38 -0.75 4.13 3.64 1ap2C1 VAL 84 HB -0.04 0.03 0.13 -0.04 2.12 2.20 1ap2C1 VAL 84 HG13 -0.01 -0.03 -0.41 -0.04 0.97 0.48 1ap2C1 VAL 84 HG23 -0.08 0.05 -0.03 -0.04 0.95 0.85 1ap2C1 GLN 85 H -0.04 0.17 0.20 -0.55 8.47 8.26 1ap2C1 GLN 85 HA -0.01 0.18 0.83 -0.75 4.36 4.60 1ap2C1 GLN 85 HB2 0.01 -0.09 0.07 -0.04 2.15 2.10 1ap2C1 GLN 85 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1ap2C1 GLN 85 HG2 -0.06 0.11 -0.04 -0.04 2.40 2.36 1ap2C1 GLN 85 HG3 -0.03 0.01 0.03 -0.04 2.39 2.35 1ap2C1 GLN 85 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.82 1ap2C1 GLN 85 HE22 -0.06 0.24 -0.10 -0.04 7.69 7.73 1ap2C1 ALA 86 H 0.01 0.20 0.14 -0.55 8.40 8.20 1ap2C1 ALA 86 HA 0.02 0.10 0.29 -0.75 4.34 4.01 1ap2C1 ALA 86 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1ap2C1 GLU 87 H 0.03 -0.00 -0.38 -0.55 8.60 7.70 1ap2C1 GLU 87 HA 0.04 0.15 0.46 -0.75 4.29 4.19 1ap2C1 GLU 87 HB2 0.05 0.07 0.05 -0.04 2.09 2.22 1ap2C1 GLU 87 HB3 0.04 -0.05 0.05 -0.04 1.99 1.99 1ap2C1 GLU 87 HG2 0.06 -0.15 -0.08 -0.04 2.34 2.13 1ap2C1 GLU 87 HG3 0.10 0.08 -0.25 -0.04 2.34 2.22 1ap2C1 ASP 88 H 0.08 0.40 -0.25 -0.55 8.40 8.09 1ap2C1 ASP 88 HA 0.24 0.08 0.32 -0.75 4.63 4.52 1ap2C1 ASP 88 HB2 0.08 0.12 0.08 -0.04 2.71 2.94 1ap2C1 ASP 88 HB3 0.23 -0.00 0.03 -0.04 2.70 2.92 1ap2C1 LEU 89 H 0.08 0.22 -0.75 -0.55 8.37 7.38 1ap2C1 LEU 89 HA 0.11 -0.02 0.35 -0.75 4.35 4.04 1ap2C1 LEU 89 HB2 0.04 0.26 0.17 -0.04 1.64 2.08 1ap2C1 LEU 89 HB3 0.04 -0.04 0.00 -0.04 1.64 1.61 1ap2C1 LEU 89 HG 0.03 -0.08 -0.01 -0.04 1.64 1.54 1ap2C1 LEU 89 HD13 0.05 0.06 -0.22 -0.04 0.93 0.78 1ap2C1 LEU 89 HD23 0.03 0.00 -0.04 -0.04 0.89 0.85 1ap2C1 ALA 90 H 0.15 0.23 0.35 -0.55 8.40 8.58 1ap2C1 ALA 90 HA -0.02 0.01 0.36 -0.75 4.34 3.94 1ap2C1 ALA 90 HB3 -0.18 0.08 -0.13 -0.04 1.41 1.14 1ap2C1 VAL 91 H -0.17 0.53 0.23 -0.55 8.24 8.28 1ap2C1 VAL 91 HA -0.04 0.18 0.90 -0.75 4.13 4.42 1ap2C1 VAL 91 HB -0.16 0.05 0.12 -0.04 2.12 2.08 1ap2C1 VAL 91 HG13 -0.52 -0.01 -0.23 -0.04 0.97 0.16 1ap2C1 VAL 91 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.79 1ap2C1 TYR 92 H 0.10 0.49 0.20 -0.55 8.29 8.53 1ap2C1 TYR 92 HA 0.08 0.43 1.24 -0.75 4.56 5.56 1ap2C1 TYR 92 HB2 0.09 -0.01 0.15 -0.04 3.06 3.25 1ap2C1 TYR 92 HB3 0.22 -0.04 -0.03 -0.04 2.98 3.09 1ap2C1 TYR 92 HD2 0.00 0.08 -0.11 -0.04 7.15 7.08 1ap2C1 TYR 92 HE2 0.00 0.01 -0.11 -0.04 6.85 6.72 1ap2C1 TYR 93 H 0.42 0.73 0.37 -0.55 8.29 9.25 1ap2C1 TYR 93 HA 0.25 0.07 1.02 -0.75 4.56 5.15 1ap2C1 TYR 93 HB2 0.32 -0.04 0.01 -0.04 3.06 3.31 1ap2C1 TYR 93 HB3 0.28 0.04 0.00 -0.04 2.98 3.27 1ap2C1 TYR 93 HD2 0.09 -0.04 -0.25 -0.04 7.15 6.92 1ap2C1 TYR 93 HE2 0.00 0.14 -0.25 -0.04 6.85 6.70 1ap2C1 CYS 94 H 0.07 0.07 0.20 -0.55 8.50 8.29 1ap2C1 CYS 94 HA -0.72 0.30 0.97 -0.75 4.58 4.38 1ap2C1 CYS 94 HB2 -1.13 0.05 -0.05 -0.04 2.97 1.79 1ap2C1 CYS 94 HB3 -2.00 0.00 -0.11 -0.04 2.97 0.82 1ap2C1 GLN 95 H -0.39 0.49 0.32 -0.55 8.47 8.34 1ap2C1 GLN 95 HA -0.29 0.23 1.06 -0.75 4.36 4.60 1ap2C1 GLN 95 HB2 -0.01 0.00 -0.30 -0.04 2.15 1.79 1ap2C1 GLN 95 HB3 -0.12 -0.10 -0.04 -0.04 2.02 1.72 1ap2C1 GLN 95 HG2 -0.67 0.15 -0.05 -0.04 2.40 1.79 1ap2C1 GLN 95 HG3 -2.25 -0.02 -0.18 -0.04 2.39 -0.09 1ap2C1 GLN 95 HE21 -0.07 -0.04 -0.13 -0.04 6.97 6.69 1ap2C1 GLN 95 HE22 -0.32 0.04 -0.13 -0.04 7.69 7.24 1ap2C1 ASN 96 H -0.27 0.74 0.30 -0.55 8.53 8.75 1ap2C1 ASN 96 HA -0.11 0.12 0.75 -0.75 4.76 4.77 1ap2C1 ASN 96 HB2 -0.06 0.00 0.08 -0.04 2.88 2.86 1ap2C1 ASN 96 HB3 -0.10 0.10 0.30 -0.04 2.79 3.05 1ap2C1 ASN 96 HD21 0.03 0.26 0.05 -0.04 7.03 7.34 1ap2C1 ASN 96 HD22 -0.02 0.02 0.24 -0.04 7.74 7.94 1ap2C1 ASP 97 H 0.00 0.59 0.25 -0.55 8.40 8.70 1ap2C1 ASP 97 HA -0.00 0.16 0.74 -0.75 4.63 4.77 1ap2C1 ASP 97 HB2 -0.02 -0.05 -0.11 -0.04 2.71 2.49 1ap2C1 ASP 97 HB3 0.11 -0.04 -0.00 -0.04 2.70 2.74 1ap2C1 TYR 98 H 0.14 0.04 -0.29 -0.55 8.29 7.63 1ap2C1 TYR 98 HA -0.02 0.14 0.79 -0.75 4.56 4.72 1ap2C1 TYR 98 HB2 0.04 0.01 0.13 -0.04 3.06 3.20 1ap2C1 TYR 98 HB3 -0.03 -0.01 0.09 -0.04 2.98 2.99 1ap2C1 TYR 98 HD2 -0.19 0.00 -0.13 -0.04 7.15 6.79 1ap2C1 TYR 98 HE2 -0.14 -0.05 -0.13 -0.04 6.85 6.48 1ap2C1 SER 99 H 0.03 0.22 0.01 -0.55 8.46 8.17 1ap2C1 SER 99 HA -0.35 0.10 0.47 -0.75 4.49 3.96 1ap2C1 SER 99 HB2 -0.12 0.01 0.08 -0.04 3.95 3.87 1ap2C1 SER 99 HB3 -0.38 0.09 -0.13 -0.04 3.93 3.48 1ap2C1 TYR 100 H -0.20 0.12 0.10 -0.55 8.29 7.76 1ap2C1 TYR 100 HA -0.02 -0.06 0.47 -0.75 4.56 4.21 1ap2C1 TYR 100 HB2 -0.02 0.01 0.11 -0.04 3.06 3.12 1ap2C1 TYR 100 HB3 -0.01 0.04 0.03 -0.04 2.98 3.00 1ap2C1 TYR 100 HD2 -0.02 -0.02 -0.01 -0.04 7.15 7.06 1ap2C1 TYR 100 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 1ap2C1 PRO 101 HA 0.17 -0.07 0.45 -0.51 4.44 4.47 1ap2C1 PRO 101 HB2 0.04 0.14 -0.02 -0.04 2.28 2.40 1ap2C1 PRO 101 HB3 0.02 -0.02 0.09 -0.04 2.02 2.08 1ap2C1 PRO 101 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 1ap2C1 PRO 101 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1ap2C1 PRO 101 HD2 0.05 0.01 0.22 -0.04 3.68 3.92 1ap2C1 PRO 101 HD3 0.06 0.16 0.43 -0.04 3.65 4.26 1ap2C1 LEU 102 H 0.14 0.02 0.14 -0.55 8.37 8.13 1ap2C1 LEU 102 HA -0.01 0.22 0.56 -0.75 4.35 4.37 1ap2C1 LEU 102 HB2 0.08 -0.07 0.15 -0.04 1.64 1.75 1ap2C1 LEU 102 HB3 -0.09 0.01 -0.03 -0.04 1.64 1.49 1ap2C1 LEU 102 HG -0.01 0.02 0.01 -0.04 1.64 1.62 1ap2C1 LEU 102 HD13 0.12 0.01 -0.11 -0.04 0.93 0.91 1ap2C1 LEU 102 HD23 0.14 -0.02 -0.01 -0.04 0.89 0.96 1ap2C1 THR 103 H -0.12 0.20 0.40 -0.55 8.28 8.21 1ap2C1 THR 103 HA 0.04 0.18 1.02 -0.75 4.39 4.87 1ap2C1 THR 103 HB 0.01 -0.01 0.12 -0.04 4.32 4.39 1ap2C1 THR 103 HG23 0.03 0.10 -0.05 -0.04 1.22 1.25 1ap2C1 PHE 104 H 0.19 0.21 0.22 -0.55 8.34 8.41 1ap2C1 PHE 104 HA -0.02 0.18 1.10 -0.75 4.62 5.13 1ap2C1 PHE 104 HB2 -0.10 -0.00 0.06 -0.04 3.15 3.07 1ap2C1 PHE 104 HB3 -0.11 0.09 0.09 -0.04 3.06 3.08 1ap2C1 PHE 104 HD2 -0.04 0.01 -0.14 -0.04 7.28 7.07 1ap2C1 PHE 104 HE2 -0.16 -0.00 -0.17 -0.04 7.38 7.00 1ap2C1 PHE 104 HZ -0.15 -0.01 -0.13 -0.04 7.32 6.99 1ap2C1 GLY 105 H 0.22 0.32 0.28 -0.55 8.43 8.70 1ap2C1 GLY 105 HA2 0.10 0.33 0.72 -0.51 4.01 4.65 1ap2C1 GLY 105 HA3 0.13 -0.11 0.34 -0.51 4.01 3.87 1ap2C1 ALA 106 H 0.14 0.10 0.23 -0.55 8.40 8.33 1ap2C1 ALA 106 HA 0.18 0.12 0.53 -0.75 4.34 4.42 1ap2C1 ALA 106 HB3 0.11 0.01 0.17 -0.04 1.41 1.65 1ap2C1 GLY 107 H 0.26 -0.17 -0.27 -0.55 8.43 7.70 1ap2C1 GLY 107 HA2 0.05 0.19 0.41 -0.51 4.01 4.15 1ap2C1 GLY 107 HA3 -0.29 0.11 0.38 -0.51 4.01 3.70 1ap2C1 THR 108 H 0.05 0.56 0.27 -0.55 8.28 8.62 1ap2C1 THR 108 HA 0.07 0.31 0.94 -0.75 4.39 4.96 1ap2C1 THR 108 HB 0.16 -0.10 0.14 -0.04 4.32 4.48 1ap2C1 THR 108 HG23 0.05 0.11 -0.23 -0.04 1.22 1.11 1ap2C1 LYS 109 H 0.04 0.87 0.26 -0.55 8.42 9.03 1ap2C1 LYS 109 HA 0.05 0.13 0.83 -0.75 4.32 4.57 1ap2C1 LYS 109 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1ap2C1 LYS 109 HB3 0.03 0.16 0.27 -0.04 1.79 2.20 1ap2C1 LYS 109 HG2 0.03 -0.07 -0.08 -0.04 1.46 1.29 1ap2C1 LYS 109 HG3 0.03 -0.08 -0.61 -0.04 1.46 0.76 1ap2C1 LYS 109 HD2 0.03 0.14 -0.23 -0.04 1.69 1.59 1ap2C1 LYS 109 HD3 0.01 0.00 -0.11 -0.04 1.68 1.55 1ap2C1 LYS 109 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.90 1ap2C1 LYS 109 HE3 0.02 -0.07 -0.10 -0.04 2.99 2.80 1ap2C1 LEU 110 H 0.12 0.71 0.39 -0.55 8.37 9.05 1ap2C1 LEU 110 HA 0.05 0.19 0.82 -0.75 4.35 4.65 1ap2C1 LEU 110 HB2 0.17 -0.05 0.27 -0.04 1.64 1.99 1ap2C1 LEU 110 HB3 0.07 -0.01 -0.02 -0.04 1.64 1.64 1ap2C1 LEU 110 HG 0.10 0.06 -0.07 -0.04 1.64 1.69 1ap2C1 LEU 110 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 1ap2C1 LEU 110 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.72 1ap2C1 GLU 111 H 0.03 0.28 -0.09 -0.55 8.60 8.27 1ap2C1 GLU 111 HA 0.03 0.26 0.87 -0.75 4.29 4.69 1ap2C1 GLU 111 HB2 0.02 -0.09 -0.05 -0.04 2.09 1.93 1ap2C1 GLU 111 HB3 0.02 -0.06 0.07 -0.04 1.99 1.97 1ap2C1 GLU 111 HG2 0.03 0.02 -0.48 -0.04 2.34 1.87 1ap2C1 GLU 111 HG3 0.02 -0.04 -0.12 -0.04 2.34 2.16 1ap2C1 PRO 112 HA 0.01 0.27 0.68 -0.51 4.44 4.90 1ap2C1 PRO 112 HB2 0.01 0.08 0.01 -0.04 2.28 2.34 1ap2C1 PRO 112 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1ap2C1 PRO 112 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1ap2C1 PRO 112 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 1ap2C1 PRO 112 HD2 0.01 -0.05 0.22 -0.04 3.68 3.82 1ap2C1 PRO 112 HD3 0.02 0.19 0.26 -0.04 3.65 4.08 1ap2C1 GLY 113 H 0.01 0.04 -0.07 -0.55 8.43 7.86 1ap2C1 GLY 113 HA2 0.01 0.01 0.10 -0.51 4.01 3.62 1ap2C1 GLY 113 HA3 0.01 0.30 0.70 -0.51 4.01 4.50