============================================================================= 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 23.859 22.039 28.171 -99.200 -91.000 TRP 41 1.040 29.347 32.747 21.259 -99.200 -91.000 TRP6 41 1.020 28.831 35.043 21.031 -99.200 -91.000 TYR 42 0.840 23.670 29.002 15.877 -99.200 -91.000 TYR 55 0.840 29.875 21.588 20.557 -99.200 -91.000 TRP 56 1.040 28.175 21.616 26.113 -99.200 -91.000 TRP6 56 1.020 29.220 19.502 26.211 -99.200 -91.000 PHE 68 1.000 35.906 32.715 13.706 -99.200 -91.000 PHE 77 1.000 27.900 32.049 28.726 -99.200 -91.000 TYR 92 0.840 30.723 36.405 13.903 -99.200 -91.000 TYR 93 0.840 22.065 36.289 14.532 -99.200 -91.000 TYR 98 0.840 20.306 25.113 31.869 -99.200 -91.000 TYR 100 0.840 12.309 22.547 24.582 -99.200 -91.000 PHE 104 1.000 18.226 31.074 17.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap2A1 ASP 1 HA 0.01 -0.06 0.18 -0.75 4.63 4.01 1ap2A1 ASP 1 HB2 0.02 0.04 0.10 -0.04 2.71 2.83 1ap2A1 ASP 1 HB3 0.02 -0.09 0.05 -0.04 2.70 2.64 1ap2A1 ILE 2 H 0.01 0.23 0.05 -0.55 8.25 7.98 1ap2A1 ILE 2 HA -0.01 0.01 0.72 -0.75 4.18 4.15 1ap2A1 ILE 2 HB -0.02 0.07 0.15 -0.04 1.89 2.05 1ap2A1 ILE 2 HG12 -0.02 -0.03 -0.05 -0.04 1.49 1.35 1ap2A1 ILE 2 HG13 0.00 0.06 -0.05 -0.04 1.21 1.18 1ap2A1 ILE 2 HG23 -0.03 -0.06 -0.08 -0.04 0.93 0.71 1ap2A1 ILE 2 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1ap2A1 VAL 3 H 0.00 0.11 0.22 -0.55 8.24 8.02 1ap2A1 VAL 3 HA 0.01 0.20 0.80 -0.75 4.13 4.38 1ap2A1 VAL 3 HB 0.01 -0.05 0.14 -0.04 2.12 2.18 1ap2A1 VAL 3 HG13 0.02 -0.00 -0.23 -0.04 0.97 0.72 1ap2A1 VAL 3 HG23 0.01 0.04 -0.09 -0.04 0.95 0.88 1ap2A1 MET 4 H 0.01 0.26 0.10 -0.55 8.47 8.29 1ap2A1 MET 4 HA -0.00 0.23 0.86 -0.75 4.52 4.86 1ap2A1 MET 4 HB2 0.01 0.09 -0.35 -0.04 2.15 1.86 1ap2A1 MET 4 HB3 -0.04 -0.05 -0.18 -0.04 2.03 1.72 1ap2A1 MET 4 HG2 -0.04 0.07 -0.26 -0.04 2.63 2.35 1ap2A1 MET 4 HG3 -0.10 0.07 -0.25 -0.04 2.56 2.24 1ap2A1 MET 4 HE3 -0.16 -0.00 -0.33 -0.04 2.10 1.57 1ap2A1 THR 5 H 0.03 0.79 0.29 -0.55 8.28 8.84 1ap2A1 THR 5 HA 0.05 0.11 1.06 -0.75 4.39 4.86 1ap2A1 THR 5 HB 0.05 -0.05 0.13 -0.04 4.32 4.41 1ap2A1 THR 5 HG23 0.04 0.02 -0.03 -0.04 1.22 1.21 1ap2A1 GLN 6 H 0.07 0.12 0.24 -0.55 8.47 8.36 1ap2A1 GLN 6 HA 0.11 0.42 1.19 -0.75 4.36 5.33 1ap2A1 GLN 6 HB2 0.10 -0.12 0.08 -0.04 2.15 2.17 1ap2A1 GLN 6 HB3 0.16 0.14 -0.05 -0.04 2.02 2.22 1ap2A1 GLN 6 HG2 0.04 0.11 -0.06 -0.04 2.40 2.45 1ap2A1 GLN 6 HG3 0.04 -0.11 -0.18 -0.04 2.39 2.10 1ap2A1 GLN 6 HE21 0.23 0.23 -0.01 -0.04 6.97 7.38 1ap2A1 GLN 6 HE22 0.33 0.09 -0.15 -0.04 7.69 7.93 1ap2A1 SER 7 H 0.13 0.58 0.34 -0.55 8.46 8.97 1ap2A1 SER 7 HA 0.07 -0.01 0.43 -0.75 4.49 4.23 1ap2A1 SER 7 HB2 0.05 0.02 -0.02 -0.04 3.95 3.96 1ap2A1 SER 7 HB3 0.05 0.02 0.08 -0.04 3.93 4.04 1ap2A1 PRO 8 HA 0.05 0.03 0.44 -0.51 4.44 4.44 1ap2A1 PRO 8 HB2 0.03 0.21 0.05 -0.04 2.28 2.53 1ap2A1 PRO 8 HB3 0.03 -0.01 0.16 -0.04 2.02 2.15 1ap2A1 PRO 8 HG2 0.02 0.08 0.10 -0.04 2.03 2.19 1ap2A1 PRO 8 HG3 0.03 0.00 0.09 -0.04 2.03 2.11 1ap2A1 PRO 8 HD2 0.04 0.08 0.21 -0.04 3.68 3.96 1ap2A1 PRO 8 HD3 0.04 0.20 0.55 -0.04 3.65 4.40 1ap2A1 SER 9 H 0.04 0.08 0.19 -0.55 8.46 8.23 1ap2A1 SER 9 HA 0.05 0.25 0.51 -0.75 4.49 4.55 1ap2A1 SER 9 HB2 0.04 0.03 0.05 -0.04 3.95 4.03 1ap2A1 SER 9 HB3 0.04 0.03 0.17 -0.04 3.93 4.13 1ap2A1 SER 10 H 0.03 0.05 0.06 -0.55 8.46 8.06 1ap2A1 SER 10 HA 0.03 0.30 0.96 -0.75 4.49 5.02 1ap2A1 SER 10 HB2 0.02 -0.03 -0.05 -0.04 3.95 3.86 1ap2A1 SER 10 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 1ap2A1 LEU 11 H 0.03 0.48 0.18 -0.55 8.37 8.51 1ap2A1 LEU 11 HA 0.02 0.04 0.69 -0.75 4.35 4.35 1ap2A1 LEU 11 HB2 0.02 0.07 -0.41 -0.04 1.64 1.28 1ap2A1 LEU 11 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 1ap2A1 LEU 11 HG 0.01 -0.00 0.02 -0.04 1.64 1.63 1ap2A1 LEU 11 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1ap2A1 LEU 11 HD23 0.00 -0.00 -0.42 -0.04 0.89 0.42 1ap2A1 THR 12 H 0.01 0.13 0.09 -0.55 8.28 7.97 1ap2A1 THR 12 HA 0.02 0.06 0.53 -0.75 4.39 4.23 1ap2A1 THR 12 HB 0.01 -0.04 0.13 -0.04 4.32 4.37 1ap2A1 THR 12 HG23 0.01 0.08 -0.13 -0.04 1.22 1.13 1ap2A1 VAL 13 H 0.01 0.60 0.32 -0.55 8.24 8.62 1ap2A1 VAL 13 HA 0.00 0.15 0.88 -0.75 4.13 4.41 1ap2A1 VAL 13 HB 0.00 0.02 -0.17 -0.04 2.12 1.93 1ap2A1 VAL 13 HG13 0.02 0.04 -0.18 -0.04 0.97 0.82 1ap2A1 VAL 13 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.88 1ap2A1 THR 14 H -0.00 0.24 0.16 -0.55 8.28 8.13 1ap2A1 THR 14 HA 0.00 0.13 0.86 -0.75 4.39 4.63 1ap2A1 THR 14 HB -0.00 0.02 0.02 -0.04 4.32 4.32 1ap2A1 THR 14 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.17 1ap2A1 ALA 15 H -0.00 0.09 0.10 -0.55 8.40 8.04 1ap2A1 ALA 15 HA -0.01 0.21 0.32 -0.75 4.34 4.11 1ap2A1 ALA 15 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 1ap2A1 GLY 16 H -0.02 0.77 0.17 -0.55 8.43 8.79 1ap2A1 GLY 16 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 1ap2A1 GLY 16 HA3 -0.02 0.07 0.52 -0.51 4.01 4.07 1ap2A1 GLU 17 H -0.02 0.43 -0.65 -0.55 8.60 7.81 1ap2A1 GLU 17 HA -0.03 0.05 0.56 -0.75 4.29 4.12 1ap2A1 GLU 17 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 1ap2A1 GLU 17 HB3 -0.02 0.45 0.20 -0.04 1.99 2.58 1ap2A1 GLU 17 HG2 -0.03 -0.07 -0.35 -0.04 2.34 1.85 1ap2A1 GLU 17 HG3 -0.02 0.14 0.03 -0.04 2.34 2.44 1ap2A1 LYS 18 H -0.03 0.13 0.26 -0.55 8.42 8.23 1ap2A1 LYS 18 HA -0.06 0.25 0.96 -0.75 4.32 4.72 1ap2A1 LYS 18 HB2 -0.04 -0.03 0.19 -0.04 1.87 1.94 1ap2A1 LYS 18 HB3 -0.04 0.00 0.07 -0.04 1.79 1.78 1ap2A1 LYS 18 HG2 -0.06 0.06 -0.00 -0.04 1.46 1.42 1ap2A1 LYS 18 HG3 -0.06 -0.10 0.15 -0.04 1.46 1.40 1ap2A1 LYS 18 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 1ap2A1 LYS 18 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.60 1ap2A1 LYS 18 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.83 1ap2A1 LYS 18 HE3 -0.05 0.04 -0.12 -0.04 2.99 2.82 1ap2A1 VAL 19 H -0.08 0.44 0.33 -0.55 8.24 8.38 1ap2A1 VAL 19 HA -0.05 0.17 0.96 -0.75 4.13 4.46 1ap2A1 VAL 19 HB -0.06 0.04 -0.04 -0.04 2.12 2.01 1ap2A1 VAL 19 HG13 -0.04 0.02 -0.32 -0.04 0.97 0.60 1ap2A1 VAL 19 HG23 -0.12 0.01 -0.07 -0.04 0.95 0.73 1ap2A1 THR 20 H -0.05 0.22 0.16 -0.55 8.28 8.07 1ap2A1 THR 20 HA -0.10 0.39 1.17 -0.75 4.39 5.10 1ap2A1 THR 20 HB -0.02 -0.03 0.10 -0.04 4.32 4.32 1ap2A1 THR 20 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.03 1ap2A1 MET 21 H -0.14 0.76 0.41 -0.55 8.47 8.95 1ap2A1 MET 21 HA 0.03 0.28 1.01 -0.75 4.52 5.08 1ap2A1 MET 21 HB2 -0.24 -0.11 0.08 -0.04 2.15 1.85 1ap2A1 MET 21 HB3 0.14 0.02 -0.01 -0.04 2.03 2.14 1ap2A1 MET 21 HG2 -0.00 0.09 -0.11 -0.04 2.63 2.56 1ap2A1 MET 21 HG3 -0.12 -0.07 -0.32 -0.04 2.56 2.02 1ap2A1 MET 21 HE3 -0.45 0.00 -0.18 -0.04 2.10 1.43 1ap2A1 SER 22 H 0.15 0.62 0.38 -0.55 8.46 9.07 1ap2A1 SER 22 HA 0.24 0.24 1.25 -0.75 4.49 5.46 1ap2A1 SER 22 HB2 0.10 0.00 0.03 -0.04 3.95 4.04 1ap2A1 SER 22 HB3 0.09 0.07 0.10 -0.04 3.93 4.15 1ap2A1 CYS 23 H 0.34 0.85 0.30 -0.55 8.50 9.44 1ap2A1 CYS 23 HA 0.12 0.30 1.03 -0.75 4.58 5.28 1ap2A1 CYS 23 HB2 -0.09 -0.03 -0.17 -0.04 2.97 2.64 1ap2A1 CYS 23 HB3 0.10 -0.03 -0.05 -0.04 2.97 2.95 1ap2A1 LYS 24 H 0.09 0.74 0.35 -0.55 8.42 9.04 1ap2A1 LYS 24 HA 0.15 0.27 1.14 -0.75 4.32 5.13 1ap2A1 LYS 24 HB2 0.06 -0.04 0.11 -0.04 1.87 1.96 1ap2A1 LYS 24 HB3 0.05 0.07 0.07 -0.04 1.79 1.95 1ap2A1 LYS 24 HG2 0.09 -0.02 -0.10 -0.04 1.46 1.38 1ap2A1 LYS 24 HG3 0.05 -0.01 -0.03 -0.04 1.46 1.43 1ap2A1 LYS 24 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.63 1ap2A1 LYS 24 HD3 0.06 0.08 0.07 -0.04 1.68 1.86 1ap2A1 LYS 24 HE2 0.14 0.03 -0.14 -0.04 2.99 2.98 1ap2A1 LYS 24 HE3 0.09 -0.00 -0.12 -0.04 2.99 2.92 1ap2A1 SER 25 H 0.14 0.64 0.32 -0.55 8.46 9.02 1ap2A1 SER 25 HA 0.03 0.20 0.92 -0.75 4.49 4.88 1ap2A1 SER 25 HB2 0.07 -0.09 -0.06 -0.04 3.95 3.83 1ap2A1 SER 25 HB3 0.13 0.06 0.10 -0.04 3.93 4.18 1ap2A1 SER 26 H 0.00 0.23 0.22 -0.55 8.46 8.37 1ap2A1 SER 26 HA 0.01 0.06 0.48 -0.75 4.49 4.28 1ap2A1 SER 26 HB2 -0.00 -0.37 0.44 -0.04 3.95 3.99 1ap2A1 SER 26 HB3 -0.01 0.05 0.19 -0.04 3.93 4.12 1ap2A1 GLN 27 H -0.02 0.07 0.02 -0.55 8.47 7.99 1ap2A1 GLN 27 HA -0.03 0.19 0.83 -0.75 4.36 4.59 1ap2A1 GLN 27 HB2 -0.09 0.03 0.04 -0.04 2.15 2.09 1ap2A1 GLN 27 HB3 -0.04 0.04 0.02 -0.04 2.02 2.01 1ap2A1 GLN 27 HG2 -0.04 -0.17 0.03 -0.04 2.40 2.18 1ap2A1 GLN 27 HG3 -0.08 0.04 -0.09 -0.04 2.39 2.22 1ap2A1 GLN 27 HE21 -0.01 0.04 -0.12 -0.04 6.97 6.84 1ap2A1 GLN 27 HE22 -0.01 -0.05 -0.13 -0.04 7.69 7.46 1ap2A1 SER 28 H -0.07 0.09 0.09 -0.55 8.46 8.02 1ap2A1 SER 28 HA -0.02 0.28 0.31 -0.75 4.49 4.30 1ap2A1 SER 28 HB2 -0.05 0.03 0.08 -0.04 3.95 3.97 1ap2A1 SER 28 HB3 -0.10 0.04 0.10 -0.04 3.93 3.93 1ap2A1 LEU 29 H 0.06 0.49 0.30 -0.55 8.37 8.68 1ap2A1 LEU 29 HA -0.46 0.19 0.76 -0.75 4.35 4.09 1ap2A1 LEU 29 HB2 0.21 0.11 0.00 -0.04 1.64 1.92 1ap2A1 LEU 29 HB3 0.17 -0.20 -0.03 -0.04 1.64 1.53 1ap2A1 LEU 29 HG 0.05 -0.01 0.08 -0.04 1.64 1.71 1ap2A1 LEU 29 HD13 -0.09 0.08 -0.15 -0.04 0.93 0.74 1ap2A1 LEU 29 HD23 -0.14 -0.00 -0.16 -0.04 0.89 0.55 1ap2A1 LEU 30 H -0.00 0.04 -0.09 -0.55 8.37 7.77 1ap2A1 LEU 30 HA 0.19 0.18 0.56 -0.75 4.35 4.54 1ap2A1 LEU 30 HB2 0.07 -0.13 0.02 -0.04 1.64 1.56 1ap2A1 LEU 30 HB3 0.03 -0.01 0.09 -0.04 1.64 1.71 1ap2A1 LEU 30 HG 0.06 -0.02 -0.65 -0.04 1.64 0.98 1ap2A1 LEU 30 HD13 0.02 0.01 -0.30 -0.04 0.93 0.61 1ap2A1 LEU 30 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1ap2A1 ASN 31 H 0.27 0.74 0.24 -0.55 8.53 9.23 1ap2A1 ASN 31 HA 0.24 0.14 0.68 -0.75 4.76 5.06 1ap2A1 ASN 31 HB2 -0.00 0.12 0.11 -0.04 2.88 3.07 1ap2A1 ASN 31 HB3 0.26 0.08 0.28 -0.04 2.79 3.38 1ap2A1 ASN 31 HD21 -0.01 0.10 -0.01 -0.04 7.03 7.07 1ap2A1 ASN 31 HD22 0.04 0.11 0.06 -0.04 7.74 7.91 1ap2A1 SER 32 H 0.08 0.33 0.15 -0.55 8.46 8.48 1ap2A1 SER 32 HA 0.02 0.05 0.29 -0.75 4.49 4.10 1ap2A1 SER 32 HB2 0.01 0.04 0.11 -0.04 3.95 4.07 1ap2A1 SER 32 HB3 0.03 0.05 0.12 -0.04 3.93 4.09 1ap2A1 GLY 33 H 0.03 -0.03 -0.73 -0.55 8.43 7.15 1ap2A1 GLY 33 HA2 0.00 0.15 0.53 -0.51 4.01 4.18 1ap2A1 GLY 33 HA3 0.00 0.02 0.25 -0.51 4.01 3.77 1ap2A1 ASN 34 H 0.00 0.31 0.08 -0.55 8.53 8.37 1ap2A1 ASN 34 HA -0.04 0.23 0.76 -0.75 4.76 4.96 1ap2A1 ASN 34 HB2 -0.16 0.03 0.17 -0.04 2.88 2.88 1ap2A1 ASN 34 HB3 -0.02 0.06 -0.02 -0.04 2.79 2.77 1ap2A1 ASN 34 HD21 0.30 0.01 0.01 -0.04 7.03 7.31 1ap2A1 ASN 34 HD22 0.08 0.04 0.00 -0.04 7.74 7.82 1ap2A1 GLN 35 H -0.02 0.23 0.02 -0.55 8.47 8.15 1ap2A1 GLN 35 HA -0.02 -0.04 0.16 -0.75 4.36 3.71 1ap2A1 GLN 35 HB2 -0.07 0.16 -0.36 -0.04 2.15 1.83 1ap2A1 GLN 35 HB3 -0.06 -0.03 0.17 -0.04 2.02 2.07 1ap2A1 GLN 35 HG2 -0.03 0.06 -0.15 -0.04 2.40 2.24 1ap2A1 GLN 35 HG3 -0.03 0.01 -0.06 -0.04 2.39 2.26 1ap2A1 GLN 35 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.85 1ap2A1 GLN 35 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.64 1ap2A1 LYS 36 H -0.13 -0.00 -0.44 -0.55 8.42 7.29 1ap2A1 LYS 36 HA -0.34 0.21 0.80 -0.75 4.32 4.23 1ap2A1 LYS 36 HB2 -0.64 -0.09 0.03 -0.04 1.87 1.12 1ap2A1 LYS 36 HB3 -1.73 0.02 -0.02 -0.04 1.79 0.02 1ap2A1 LYS 36 HG2 -0.56 0.32 -0.10 -0.04 1.46 1.08 1ap2A1 LYS 36 HG3 -1.43 -0.04 0.00 -0.04 1.46 -0.05 1ap2A1 LYS 36 HD2 -1.83 -0.03 0.03 -0.04 1.69 -0.18 1ap2A1 LYS 36 HD3 -0.67 0.02 0.06 -0.04 1.68 1.05 1ap2A1 LYS 36 HE2 -0.30 0.10 -0.02 -0.04 2.99 2.72 1ap2A1 LYS 36 HE3 -0.44 -0.03 0.02 -0.04 2.99 2.50 1ap2A1 ASN 37 H -0.11 0.30 0.13 -0.55 8.53 8.30 1ap2A1 ASN 37 HA 0.24 0.21 0.72 -0.75 4.76 5.17 1ap2A1 ASN 37 HB2 0.25 0.14 -0.00 -0.04 2.88 3.23 1ap2A1 ASN 37 HB3 0.39 0.00 -0.25 -0.04 2.79 2.90 1ap2A1 ASN 37 HD21 0.05 -0.02 -0.03 -0.04 7.03 6.99 1ap2A1 ASN 37 HD22 0.07 0.15 0.02 -0.04 7.74 7.93 1ap2A1 TYR 38 H 0.57 0.69 0.22 -0.55 8.29 9.22 1ap2A1 TYR 38 HA 0.33 0.06 0.57 -0.75 4.56 4.76 1ap2A1 TYR 38 HB2 0.33 0.02 0.18 -0.04 3.06 3.55 1ap2A1 TYR 38 HB3 0.13 -0.06 -0.22 -0.04 2.98 2.79 1ap2A1 TYR 38 HD2 0.15 0.13 0.03 -0.04 7.15 7.42 1ap2A1 TYR 38 HE2 0.09 -0.03 0.01 -0.04 6.85 6.89 1ap2A1 LEU 39 H 0.05 0.44 0.20 -0.55 8.37 8.51 1ap2A1 LEU 39 HA -0.22 0.31 0.87 -0.75 4.35 4.56 1ap2A1 LEU 39 HB2 -0.80 -0.01 -0.30 -0.04 1.64 0.49 1ap2A1 LEU 39 HB3 -0.50 -0.03 -0.10 -0.04 1.64 0.97 1ap2A1 LEU 39 HG -1.54 0.03 -0.22 -0.04 1.64 -0.13 1ap2A1 LEU 39 HD13 -0.48 0.02 -0.42 -0.04 0.93 0.01 1ap2A1 LEU 39 HD23 -0.55 0.00 -0.13 -0.04 0.89 0.17 1ap2A1 THR 40 H -0.26 0.43 0.32 -0.55 8.28 8.22 1ap2A1 THR 40 HA -0.03 0.28 1.12 -0.75 4.39 5.00 1ap2A1 THR 40 HB -0.12 0.09 0.15 -0.04 4.32 4.39 1ap2A1 THR 40 HG23 -0.05 0.00 -0.21 -0.04 1.22 0.92 1ap2A1 TRP 41 H 0.12 0.64 0.39 -0.55 7.97 8.57 1ap2A1 TRP 41 HA -0.00 0.35 1.17 -0.75 4.62 5.38 1ap2A1 TRP 41 HB2 -0.03 -0.10 0.10 -0.04 3.23 3.17 1ap2A1 TRP 41 HB3 0.05 0.08 0.00 -0.04 3.23 3.32 1ap2A1 TRP 41 HD1 -0.02 -0.01 -0.23 -0.04 7.22 6.92 1ap2A1 TRP 41 HE1 0.06 0.06 -0.19 -0.04 10.20 10.09 1ap2A1 TRP 41 HE3 0.15 0.07 -0.23 -0.04 7.59 7.54 1ap2A1 TRP 41 HZ2 0.10 -0.01 -0.42 -0.04 7.44 7.07 1ap2A1 TRP 41 HZ3 0.09 0.03 -0.29 -0.04 7.13 6.92 1ap2A1 TRP 41 HH2 0.06 0.00 -0.43 -0.04 7.19 6.78 1ap2A1 TYR 42 H 0.48 0.60 0.43 -0.55 8.29 9.24 1ap2A1 TYR 42 HA 0.15 0.31 1.12 -0.75 4.56 5.38 1ap2A1 TYR 42 HB2 0.31 -0.09 0.02 -0.04 3.06 3.25 1ap2A1 TYR 42 HB3 0.16 0.01 -0.00 -0.04 2.98 3.11 1ap2A1 TYR 42 HD2 0.16 0.07 -0.44 -0.04 7.15 6.90 1ap2A1 TYR 42 HE2 0.17 -0.02 -0.24 -0.04 6.85 6.72 1ap2A1 GLN 43 H 0.18 0.46 0.38 -0.55 8.47 8.94 1ap2A1 GLN 43 HA -0.48 0.31 0.99 -0.75 4.36 4.43 1ap2A1 GLN 43 HB2 -0.23 0.00 -0.08 -0.04 2.15 1.79 1ap2A1 GLN 43 HB3 -0.09 -0.02 0.06 -0.04 2.02 1.93 1ap2A1 GLN 43 HG2 -0.18 -0.04 -0.34 -0.04 2.40 1.81 1ap2A1 GLN 43 HG3 -0.59 -0.00 -0.09 -0.04 2.39 1.67 1ap2A1 GLN 43 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.87 1ap2A1 GLN 43 HE22 -0.06 -0.03 -0.10 -0.04 7.69 7.45 1ap2A1 GLN 44 H -0.26 0.55 0.28 -0.55 8.47 8.50 1ap2A1 GLN 44 HA -0.03 0.20 0.79 -0.75 4.36 4.57 1ap2A1 GLN 44 HB2 0.19 -0.09 -0.26 -0.04 2.15 1.95 1ap2A1 GLN 44 HB3 0.09 -0.05 -0.02 -0.04 2.02 2.00 1ap2A1 GLN 44 HG2 -0.01 0.21 -0.20 -0.04 2.40 2.36 1ap2A1 GLN 44 HG3 -0.01 -0.12 -0.20 -0.04 2.39 2.02 1ap2A1 GLN 44 HE21 -0.04 -0.15 -0.02 -0.04 6.97 6.72 1ap2A1 GLN 44 HE22 -0.04 0.68 0.14 -0.04 7.69 8.43 1ap2A1 LYS 45 H -0.03 0.19 0.02 -0.55 8.42 8.05 1ap2A1 LYS 45 HA -0.03 0.16 0.72 -0.75 4.32 4.42 1ap2A1 LYS 45 HB2 -0.01 0.04 -0.04 -0.04 1.87 1.81 1ap2A1 LYS 45 HB3 -0.01 0.05 0.07 -0.04 1.79 1.87 1ap2A1 LYS 45 HG2 -0.04 -0.14 -0.16 -0.04 1.46 1.07 1ap2A1 LYS 45 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 1ap2A1 LYS 45 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 1ap2A1 LYS 45 HD3 -0.01 0.11 -0.17 -0.04 1.68 1.58 1ap2A1 LYS 45 HE2 0.03 -0.04 -0.39 -0.04 2.99 2.54 1ap2A1 LYS 45 HE3 -0.02 -0.06 -0.21 -0.04 2.99 2.66 1ap2A1 PRO 46 HA -0.00 0.02 0.44 -0.51 4.44 4.39 1ap2A1 PRO 46 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 1ap2A1 PRO 46 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1ap2A1 PRO 46 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1ap2A1 PRO 46 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1ap2A1 PRO 46 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 1ap2A1 PRO 46 HD3 -0.01 0.20 0.28 -0.04 3.65 4.09 1ap2A1 GLY 47 H -0.01 0.10 0.16 -0.55 8.43 8.14 1ap2A1 GLY 47 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 1ap2A1 GLY 47 HA3 -0.01 0.02 0.36 -0.51 4.01 3.87 1ap2A1 GLN 48 H -0.01 0.32 -0.33 -0.55 8.47 7.89 1ap2A1 GLN 48 HA -0.02 0.15 0.84 -0.75 4.36 4.57 1ap2A1 GLN 48 HB2 -0.01 0.05 -0.18 -0.04 2.15 1.96 1ap2A1 GLN 48 HB3 -0.01 0.06 -0.03 -0.04 2.02 2.00 1ap2A1 GLN 48 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.36 1ap2A1 GLN 48 HG3 -0.01 0.10 -0.24 -0.04 2.39 2.20 1ap2A1 GLN 48 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.84 1ap2A1 GLN 48 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.66 1ap2A1 PRO 49 HA -0.06 0.11 0.60 -0.51 4.44 4.58 1ap2A1 PRO 49 HB2 -0.05 0.10 0.05 -0.04 2.28 2.34 1ap2A1 PRO 49 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.97 1ap2A1 PRO 49 HG2 -0.02 0.06 0.01 -0.04 2.03 2.04 1ap2A1 PRO 49 HG3 -0.02 -0.00 0.05 -0.04 2.03 2.02 1ap2A1 PRO 49 HD2 -0.01 0.07 0.18 -0.04 3.68 3.87 1ap2A1 PRO 49 HD3 -0.02 0.13 0.17 -0.04 3.65 3.89 1ap2A1 PRO 50 HA -0.03 0.17 0.50 -0.51 4.44 4.57 1ap2A1 PRO 50 HB2 -0.38 -0.02 -0.06 -0.04 2.28 1.78 1ap2A1 PRO 50 HB3 -0.33 -0.01 -0.01 -0.04 2.02 1.63 1ap2A1 PRO 50 HG2 -0.35 0.01 0.02 -0.04 2.03 1.67 1ap2A1 PRO 50 HG3 -0.25 0.06 0.03 -0.04 2.03 1.82 1ap2A1 PRO 50 HD2 -0.14 0.07 0.17 -0.04 3.68 3.74 1ap2A1 PRO 50 HD3 -0.13 0.12 0.21 -0.04 3.65 3.82 1ap2A1 LYS 51 H 0.10 0.44 0.37 -0.55 8.42 8.78 1ap2A1 LYS 51 HA 0.09 0.15 0.93 -0.75 4.32 4.74 1ap2A1 LYS 51 HB2 0.02 0.10 -0.03 -0.04 1.87 1.93 1ap2A1 LYS 51 HB3 0.03 -0.06 0.10 -0.04 1.79 1.82 1ap2A1 LYS 51 HG2 0.05 0.06 -0.13 -0.04 1.46 1.40 1ap2A1 LYS 51 HG3 0.03 0.00 0.01 -0.04 1.46 1.46 1ap2A1 LYS 51 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.59 1ap2A1 LYS 51 HD3 -0.01 -0.05 -0.12 -0.04 1.68 1.46 1ap2A1 LYS 51 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 1ap2A1 LYS 51 HE3 0.03 0.02 -0.06 -0.04 2.99 2.93 1ap2A1 LEU 52 H 0.13 0.17 0.11 -0.55 8.37 8.23 1ap2A1 LEU 52 HA 0.03 0.14 0.64 -0.75 4.35 4.41 1ap2A1 LEU 52 HB2 0.14 0.00 0.04 -0.04 1.64 1.79 1ap2A1 LEU 52 HB3 0.06 0.00 0.13 -0.04 1.64 1.79 1ap2A1 LEU 52 HG 0.05 -0.00 -0.41 -0.04 1.64 1.24 1ap2A1 LEU 52 HD13 -0.16 0.02 -0.11 -0.04 0.93 0.64 1ap2A1 LEU 52 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 1ap2A1 LEU 53 H -0.00 0.51 0.30 -0.55 8.37 8.63 1ap2A1 LEU 53 HA -0.02 0.15 0.79 -0.75 4.35 4.52 1ap2A1 LEU 53 HB2 0.06 -0.02 -0.06 -0.04 1.64 1.57 1ap2A1 LEU 53 HB3 -0.12 0.01 -0.10 -0.04 1.64 1.39 1ap2A1 LEU 53 HG -0.03 0.02 -0.24 -0.04 1.64 1.35 1ap2A1 LEU 53 HD13 -0.11 0.01 -0.21 -0.04 0.93 0.58 1ap2A1 LEU 53 HD23 -0.32 0.02 -0.10 -0.04 0.89 0.44 1ap2A1 ILE 54 H 0.08 0.22 0.21 -0.55 8.25 8.21 1ap2A1 ILE 54 HA 0.03 0.30 0.90 -0.75 4.18 4.66 1ap2A1 ILE 54 HB 0.18 -0.11 -0.12 -0.04 1.89 1.79 1ap2A1 ILE 54 HG12 0.01 0.06 -0.41 -0.04 1.49 1.11 1ap2A1 ILE 54 HG13 0.02 0.19 -0.58 -0.04 1.21 0.80 1ap2A1 ILE 54 HG23 0.07 0.03 -0.69 -0.04 0.93 0.29 1ap2A1 ILE 54 HD13 -0.03 0.01 -0.34 -0.04 0.88 0.48 1ap2A1 TYR 55 H -0.23 0.78 0.25 -0.55 8.29 8.54 1ap2A1 TYR 55 HA -0.05 0.17 1.08 -0.75 4.56 5.00 1ap2A1 TYR 55 HB2 -0.26 -0.04 0.08 -0.04 3.06 2.80 1ap2A1 TYR 55 HB3 -0.16 0.00 -0.09 -0.04 2.98 2.70 1ap2A1 TYR 55 HD2 -0.50 -0.04 -0.17 -0.04 7.15 6.40 1ap2A1 TYR 55 HE2 -0.45 -0.02 -0.09 -0.04 6.85 6.25 1ap2A1 TRP 56 H 0.19 0.18 0.23 -0.55 7.97 8.03 1ap2A1 TRP 56 HA -0.13 0.26 0.51 -0.75 4.62 4.51 1ap2A1 TRP 56 HB2 -0.16 0.15 -0.10 -0.04 3.23 3.08 1ap2A1 TRP 56 HB3 -0.09 -0.04 0.37 -0.04 3.23 3.43 1ap2A1 TRP 56 HD1 -0.50 0.03 -0.06 -0.04 7.22 6.65 1ap2A1 TRP 56 HE1 -1.02 0.02 -0.07 -0.04 10.20 9.09 1ap2A1 TRP 56 HE3 -0.03 0.01 0.02 -0.04 7.59 7.55 1ap2A1 TRP 56 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.38 1ap2A1 TRP 56 HZ3 0.04 0.01 0.00 -0.04 7.13 7.15 1ap2A1 TRP 56 HH2 0.03 0.01 -0.00 -0.04 7.19 7.19 1ap2A1 ALA 57 H 0.12 0.61 -0.07 -0.55 8.40 8.52 1ap2A1 ALA 57 HA 0.17 -0.01 0.06 -0.75 4.34 3.82 1ap2A1 ALA 57 HB3 0.30 0.03 -0.19 -0.04 1.41 1.51 1ap2A1 SER 58 H 0.11 0.14 -0.76 -0.55 8.46 7.40 1ap2A1 SER 58 HA 0.08 0.12 0.74 -0.75 4.49 4.68 1ap2A1 SER 58 HB2 0.04 0.00 0.21 -0.04 3.95 4.17 1ap2A1 SER 58 HB3 0.10 -0.01 -0.21 -0.04 3.93 3.77 1ap2A1 THR 59 H -0.05 0.28 0.10 -0.55 8.28 8.07 1ap2A1 THR 59 HA -0.10 0.11 0.85 -0.75 4.39 4.49 1ap2A1 THR 59 HB -0.72 0.11 0.22 -0.04 4.32 3.89 1ap2A1 THR 59 HG23 -0.39 0.00 -0.11 -0.04 1.22 0.68 1ap2A1 ARG 60 H -0.07 0.15 0.23 -0.55 8.46 8.23 1ap2A1 ARG 60 HA -0.02 0.12 0.56 -0.75 4.34 4.25 1ap2A1 ARG 60 HB2 0.00 -0.10 0.13 -0.04 1.90 1.89 1ap2A1 ARG 60 HB3 0.03 0.12 0.02 -0.04 1.80 1.94 1ap2A1 ARG 60 HG2 0.04 0.02 0.02 -0.04 1.67 1.72 1ap2A1 ARG 60 HG3 0.01 -0.02 0.13 -0.04 1.67 1.75 1ap2A1 ARG 60 HD2 0.04 -0.12 -0.03 -0.04 3.22 3.06 1ap2A1 ARG 60 HD3 0.09 0.11 -0.17 -0.04 3.22 3.21 1ap2A1 GLU 61 H 0.05 0.66 0.32 -0.55 8.60 9.08 1ap2A1 GLU 61 HA 0.21 -0.00 0.47 -0.75 4.29 4.21 1ap2A1 GLU 61 HB2 0.13 -0.10 -0.14 -0.04 2.09 1.94 1ap2A1 GLU 61 HB3 0.06 0.11 0.09 -0.04 1.99 2.21 1ap2A1 GLU 61 HG2 0.05 0.06 -0.02 -0.04 2.34 2.38 1ap2A1 GLU 61 HG3 0.05 0.15 -0.30 -0.04 2.34 2.20 1ap2A1 SER 62 H 0.08 0.08 0.14 -0.55 8.46 8.22 1ap2A1 SER 62 HA 0.04 0.03 0.40 -0.75 4.49 4.21 1ap2A1 SER 62 HB2 0.04 0.01 0.14 -0.04 3.95 4.10 1ap2A1 SER 62 HB3 0.03 -0.03 0.20 -0.04 3.93 4.10 1ap2A1 GLY 63 H 0.04 0.17 0.19 -0.55 8.43 8.28 1ap2A1 GLY 63 HA2 0.04 -0.07 0.34 -0.51 4.01 3.81 1ap2A1 GLY 63 HA3 0.04 0.19 0.89 -0.51 4.01 4.62 1ap2A1 VAL 64 H 0.06 0.38 -0.04 -0.55 8.24 8.09 1ap2A1 VAL 64 HA 0.11 0.05 0.44 -0.75 4.13 3.98 1ap2A1 VAL 64 HB 0.05 -0.05 0.12 -0.04 2.12 2.20 1ap2A1 VAL 64 HG13 0.04 0.11 0.19 -0.04 0.97 1.26 1ap2A1 VAL 64 HG23 0.14 0.04 -0.11 -0.04 0.95 0.98 1ap2A1 PRO 65 HA 0.06 0.09 0.57 -0.51 4.44 4.65 1ap2A1 PRO 65 HB2 -0.04 -0.13 0.04 -0.04 2.28 2.11 1ap2A1 PRO 65 HB3 0.05 0.06 0.13 -0.04 2.02 2.22 1ap2A1 PRO 65 HG2 0.17 0.01 0.00 -0.04 2.03 2.17 1ap2A1 PRO 65 HG3 0.18 0.04 0.05 -0.04 2.03 2.27 1ap2A1 PRO 65 HD2 0.45 0.09 0.20 -0.04 3.68 4.37 1ap2A1 PRO 65 HD3 0.20 0.19 0.21 -0.04 3.65 4.20 1ap2A1 ASP 66 H 0.00 0.12 0.19 -0.55 8.40 8.17 1ap2A1 ASP 66 HA 0.02 0.20 0.42 -0.75 4.63 4.51 1ap2A1 ASP 66 HB2 -0.02 -0.05 0.15 -0.04 2.71 2.75 1ap2A1 ASP 66 HB3 -0.03 0.02 0.00 -0.04 2.70 2.65 1ap2A1 ARG 67 H -0.13 0.03 -0.27 -0.55 8.46 7.54 1ap2A1 ARG 67 HA -0.17 0.00 0.33 -0.75 4.34 3.75 1ap2A1 ARG 67 HB2 -0.28 0.16 0.14 -0.04 1.90 1.89 1ap2A1 ARG 67 HB3 -0.20 -0.04 0.10 -0.04 1.80 1.62 1ap2A1 ARG 67 HG2 -0.46 -0.07 -0.10 -0.04 1.67 0.99 1ap2A1 ARG 67 HG3 -1.11 0.03 -0.27 -0.04 1.67 0.28 1ap2A1 ARG 67 HD2 -0.28 0.19 -0.05 -0.04 3.22 3.04 1ap2A1 ARG 67 HD3 -0.19 -0.02 0.00 -0.04 3.22 2.97 1ap2A1 PHE 68 H -0.02 0.25 -1.24 -0.55 8.34 6.77 1ap2A1 PHE 68 HA -0.11 0.25 0.97 -0.75 4.62 4.98 1ap2A1 PHE 68 HB2 -0.02 0.21 0.08 -0.04 3.15 3.38 1ap2A1 PHE 68 HB3 -0.06 -0.08 -0.06 -0.04 3.06 2.82 1ap2A1 PHE 68 HD2 -0.06 0.08 -0.03 -0.04 7.28 7.23 1ap2A1 PHE 68 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 1ap2A1 PHE 68 HZ 0.10 -0.02 -0.07 -0.04 7.32 7.30 1ap2A1 THR 69 H -0.03 0.68 0.24 -0.55 8.28 8.63 1ap2A1 THR 69 HA -0.00 0.21 1.06 -0.75 4.39 4.89 1ap2A1 THR 69 HB -0.05 -0.10 0.03 -0.04 4.32 4.16 1ap2A1 THR 69 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.14 1ap2A1 GLY 70 H -0.01 0.25 0.21 -0.55 8.43 8.34 1ap2A1 GLY 70 HA2 -0.12 0.23 1.14 -0.51 4.01 4.75 1ap2A1 GLY 70 HA3 -0.00 0.02 0.33 -0.51 4.01 3.84 1ap2A1 SER 71 H 0.13 0.46 0.42 -0.55 8.46 8.92 1ap2A1 SER 71 HA 0.11 0.17 0.62 -0.75 4.49 4.64 1ap2A1 SER 71 HB2 0.03 -0.12 0.16 -0.04 3.95 3.98 1ap2A1 SER 71 HB3 0.03 0.09 -0.16 -0.04 3.93 3.85 1ap2A1 GLY 72 H 0.03 0.12 0.17 -0.55 8.43 8.20 1ap2A1 GLY 72 HA2 -0.11 -0.03 0.39 -0.51 4.01 3.75 1ap2A1 GLY 72 HA3 -0.13 0.21 1.15 -0.51 4.01 4.74 1ap2A1 SER 73 H -0.48 0.41 0.31 -0.55 8.46 8.14 1ap2A1 SER 73 HA -0.19 0.11 0.59 -0.75 4.49 4.24 1ap2A1 SER 73 HB2 -0.10 0.02 -0.28 -0.04 3.95 3.55 1ap2A1 SER 73 HB3 -0.12 -0.04 -0.03 -0.04 3.93 3.71 1ap2A1 GLY 74 H 0.02 0.16 0.01 -0.55 8.43 8.07 1ap2A1 GLY 74 HA2 0.04 -0.17 0.43 -0.51 4.01 3.80 1ap2A1 GLY 74 HA3 -0.06 0.11 0.36 -0.51 4.01 3.91 1ap2A1 THR 75 H -0.15 0.35 0.48 -0.55 8.28 8.41 1ap2A1 THR 75 HA 0.08 0.21 0.92 -0.75 4.39 4.86 1ap2A1 THR 75 HB -0.04 -0.06 0.10 -0.04 4.32 4.28 1ap2A1 THR 75 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.04 1ap2A1 ASP 76 H -0.29 0.24 0.22 -0.55 8.40 8.02 1ap2A1 ASP 76 HA 0.02 0.27 1.13 -0.75 4.63 5.29 1ap2A1 ASP 76 HB2 -0.12 -0.06 0.11 -0.04 2.71 2.61 1ap2A1 ASP 76 HB3 -0.02 0.06 0.04 -0.04 2.70 2.74 1ap2A1 PHE 77 H 0.26 0.54 0.32 -0.55 8.34 8.91 1ap2A1 PHE 77 HA 0.13 0.17 1.00 -0.75 4.62 5.17 1ap2A1 PHE 77 HB2 0.19 -0.00 -0.01 -0.04 3.15 3.29 1ap2A1 PHE 77 HB3 0.33 0.12 0.08 -0.04 3.06 3.55 1ap2A1 PHE 77 HD2 0.09 0.21 -0.33 -0.04 7.28 7.20 1ap2A1 PHE 77 HE2 0.03 0.07 -0.45 -0.04 7.38 6.99 1ap2A1 PHE 77 HZ 0.03 -0.15 -0.38 -0.04 7.32 6.78 1ap2A1 THR 78 H 0.33 0.62 0.36 -0.55 8.28 9.04 1ap2A1 THR 78 HA 0.29 0.16 1.02 -0.75 4.39 5.10 1ap2A1 THR 78 HB 0.05 0.17 0.11 -0.04 4.32 4.60 1ap2A1 THR 78 HG23 0.08 -0.01 -0.32 -0.04 1.22 0.93 1ap2A1 LEU 79 H -0.22 0.58 0.34 -0.55 8.37 8.53 1ap2A1 LEU 79 HA -0.57 0.24 1.07 -0.75 4.35 4.33 1ap2A1 LEU 79 HB2 -2.05 -0.07 -0.03 -0.04 1.64 -0.55 1ap2A1 LEU 79 HB3 -0.77 -0.01 -0.04 -0.04 1.64 0.77 1ap2A1 LEU 79 HG -2.73 -0.06 -0.11 -0.04 1.64 -1.30 1ap2A1 LEU 79 HD13 -0.57 -0.01 -0.13 -0.04 0.93 0.19 1ap2A1 LEU 79 HD23 -0.47 0.05 -0.06 -0.04 0.89 0.37 1ap2A1 THR 80 H -0.22 0.66 0.38 -0.55 8.28 8.55 1ap2A1 THR 80 HA -0.15 0.37 1.16 -0.75 4.39 5.03 1ap2A1 THR 80 HB -0.09 0.01 0.07 -0.04 4.32 4.27 1ap2A1 THR 80 HG23 -0.08 -0.01 -0.10 -0.04 1.22 0.99 1ap2A1 ILE 81 H -0.12 0.37 0.26 -0.55 8.25 8.22 1ap2A1 ILE 81 HA -0.20 0.73 0.99 -0.75 4.18 4.96 1ap2A1 ILE 81 HB -0.13 -0.13 0.11 -0.04 1.89 1.69 1ap2A1 ILE 81 HG12 0.06 0.12 -0.09 -0.04 1.49 1.54 1ap2A1 ILE 81 HG13 -0.13 -0.13 -0.60 -0.04 1.21 0.31 1ap2A1 ILE 81 HG23 -0.36 0.03 -0.22 -0.04 0.93 0.33 1ap2A1 ILE 81 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 1ap2A1 SER 82 H -0.15 0.25 0.11 -0.55 8.46 8.13 1ap2A1 SER 82 HA -0.08 -0.01 0.64 -0.75 4.49 4.29 1ap2A1 SER 82 HB2 -0.07 0.01 0.00 -0.04 3.95 3.86 1ap2A1 SER 82 HB3 -0.07 -0.01 0.05 -0.04 3.93 3.86 1ap2A1 SER 83 H -0.07 0.07 -0.07 -0.55 8.46 7.85 1ap2A1 SER 83 HA -0.05 0.20 -0.21 -0.75 4.49 3.68 1ap2A1 SER 83 HB2 -0.07 0.12 -0.14 -0.04 3.95 3.83 1ap2A1 SER 83 HB3 -0.05 -0.10 0.13 -0.04 3.93 3.87 1ap2A1 VAL 84 H -0.06 0.94 0.07 -0.55 8.24 8.64 1ap2A1 VAL 84 HA -0.10 0.03 0.29 -0.75 4.13 3.60 1ap2A1 VAL 84 HB -0.03 0.01 0.01 -0.04 2.12 2.08 1ap2A1 VAL 84 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 1ap2A1 VAL 84 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.83 1ap2A1 GLN 85 H -0.03 0.12 0.07 -0.55 8.47 8.09 1ap2A1 GLN 85 HA -0.01 0.16 0.81 -0.75 4.36 4.57 1ap2A1 GLN 85 HB2 0.01 0.02 -0.04 -0.04 2.15 2.10 1ap2A1 GLN 85 HB3 0.01 -0.17 0.13 -0.04 2.02 1.95 1ap2A1 GLN 85 HG2 -0.07 0.11 -0.03 -0.04 2.40 2.36 1ap2A1 GLN 85 HG3 -0.03 -0.02 0.00 -0.04 2.39 2.31 1ap2A1 GLN 85 HE21 -0.04 -0.07 -0.07 -0.04 6.97 6.74 1ap2A1 GLN 85 HE22 -0.07 0.13 -0.02 -0.04 7.69 7.70 1ap2A1 ALA 86 H 0.02 0.15 0.13 -0.55 8.40 8.14 1ap2A1 ALA 86 HA 0.03 0.16 0.46 -0.75 4.34 4.24 1ap2A1 ALA 86 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 1ap2A1 GLU 87 H 0.04 0.08 -0.04 -0.55 8.60 8.14 1ap2A1 GLU 87 HA 0.05 0.14 0.40 -0.75 4.29 4.13 1ap2A1 GLU 87 HB2 0.07 0.05 0.10 -0.04 2.09 2.28 1ap2A1 GLU 87 HB3 0.04 0.06 0.10 -0.04 1.99 2.15 1ap2A1 GLU 87 HG2 0.03 0.06 0.03 -0.04 2.34 2.43 1ap2A1 GLU 87 HG3 0.03 -0.13 0.10 -0.04 2.34 2.30 1ap2A1 ASP 88 H 0.09 0.37 -1.38 -0.55 8.40 6.92 1ap2A1 ASP 88 HA 0.27 0.18 0.68 -0.75 4.63 5.01 1ap2A1 ASP 88 HB2 0.09 0.38 -0.07 -0.04 2.71 3.07 1ap2A1 ASP 88 HB3 0.20 0.02 0.06 -0.04 2.70 2.94 1ap2A1 LEU 89 H 0.09 0.21 -0.12 -0.55 8.37 7.99 1ap2A1 LEU 89 HA 0.12 0.13 0.54 -0.75 4.35 4.38 1ap2A1 LEU 89 HB2 0.05 0.05 0.24 -0.04 1.64 1.93 1ap2A1 LEU 89 HB3 0.04 0.00 0.28 -0.04 1.64 1.92 1ap2A1 LEU 89 HG 0.04 0.01 -0.07 -0.04 1.64 1.57 1ap2A1 LEU 89 HD13 0.06 0.00 -0.23 -0.04 0.93 0.72 1ap2A1 LEU 89 HD23 0.03 0.05 0.08 -0.04 0.89 1.00 1ap2A1 ALA 90 H 0.12 0.24 -0.14 -0.55 8.40 8.07 1ap2A1 ALA 90 HA -0.03 0.22 0.92 -0.75 4.34 4.69 1ap2A1 ALA 90 HB3 -0.21 0.04 -0.35 -0.04 1.41 0.84 1ap2A1 VAL 91 H -0.19 0.43 0.32 -0.55 8.24 8.25 1ap2A1 VAL 91 HA -0.05 0.27 0.90 -0.75 4.13 4.49 1ap2A1 VAL 91 HB -0.14 0.01 0.08 -0.04 2.12 2.03 1ap2A1 VAL 91 HG13 -0.56 -0.01 -0.23 -0.04 0.97 0.13 1ap2A1 VAL 91 HG23 -0.04 -0.00 -0.13 -0.04 0.95 0.74 1ap2A1 TYR 92 H 0.05 0.39 0.22 -0.55 8.29 8.40 1ap2A1 TYR 92 HA 0.08 0.41 1.07 -0.75 4.56 5.36 1ap2A1 TYR 92 HB2 0.13 -0.03 0.14 -0.04 3.06 3.26 1ap2A1 TYR 92 HB3 0.32 -0.02 0.03 -0.04 2.98 3.27 1ap2A1 TYR 92 HD2 0.01 0.10 -0.08 -0.04 7.15 7.14 1ap2A1 TYR 92 HE2 -0.13 0.04 -0.08 -0.04 6.85 6.63 1ap2A1 TYR 93 H 0.42 0.32 0.16 -0.55 8.29 8.64 1ap2A1 TYR 93 HA 0.17 0.11 0.92 -0.75 4.56 5.01 1ap2A1 TYR 93 HB2 0.29 -0.05 -0.07 -0.04 3.06 3.19 1ap2A1 TYR 93 HB3 0.22 0.07 -0.06 -0.04 2.98 3.16 1ap2A1 TYR 93 HD2 0.06 0.03 -0.32 -0.04 7.15 6.88 1ap2A1 TYR 93 HE2 -0.02 0.11 -0.19 -0.04 6.85 6.71 1ap2A1 CYS 94 H -0.03 0.10 0.19 -0.55 8.50 8.21 1ap2A1 CYS 94 HA -0.78 0.34 0.95 -0.75 4.58 4.34 1ap2A1 CYS 94 HB2 -1.09 0.03 -0.05 -0.04 2.97 1.81 1ap2A1 CYS 94 HB3 -2.01 0.01 -0.11 -0.04 2.97 0.83 1ap2A1 GLN 95 H -0.32 0.48 0.32 -0.55 8.47 8.41 1ap2A1 GLN 95 HA -0.21 0.25 1.08 -0.75 4.36 4.73 1ap2A1 GLN 95 HB2 0.14 -0.01 -0.23 -0.04 2.15 2.02 1ap2A1 GLN 95 HB3 0.02 -0.05 -0.05 -0.04 2.02 1.90 1ap2A1 GLN 95 HG2 -0.45 0.19 -0.34 -0.04 2.40 1.76 1ap2A1 GLN 95 HG3 -1.53 -0.03 -0.25 -0.04 2.39 0.55 1ap2A1 GLN 95 HE21 -0.03 -0.05 -0.15 -0.04 6.97 6.70 1ap2A1 GLN 95 HE22 -0.22 0.17 -0.16 -0.04 7.69 7.44 1ap2A1 ASN 96 H -0.24 0.71 0.31 -0.55 8.53 8.77 1ap2A1 ASN 96 HA -0.10 0.09 0.69 -0.75 4.76 4.68 1ap2A1 ASN 96 HB2 -0.07 -0.01 0.10 -0.04 2.88 2.86 1ap2A1 ASN 96 HB3 -0.12 0.12 0.25 -0.04 2.79 3.01 1ap2A1 ASN 96 HD21 -0.02 0.31 0.08 -0.04 7.03 7.37 1ap2A1 ASN 96 HD22 -0.06 0.05 0.19 -0.04 7.74 7.88 1ap2A1 ASP 97 H 0.04 0.61 0.29 -0.55 8.40 8.79 1ap2A1 ASP 97 HA -0.03 0.19 0.76 -0.75 4.63 4.79 1ap2A1 ASP 97 HB2 0.01 0.01 -0.16 -0.04 2.71 2.52 1ap2A1 ASP 97 HB3 0.18 -0.07 -0.06 -0.04 2.70 2.72 1ap2A1 TYR 98 H 0.13 0.03 -0.08 -0.55 8.29 7.82 1ap2A1 TYR 98 HA -0.21 0.08 0.61 -0.75 4.56 4.29 1ap2A1 TYR 98 HB2 0.01 -0.00 0.21 -0.04 3.06 3.24 1ap2A1 TYR 98 HB3 -0.06 -0.07 0.17 -0.04 2.98 2.98 1ap2A1 TYR 98 HD2 -0.02 0.03 -0.06 -0.04 7.15 7.06 1ap2A1 TYR 98 HE2 -0.04 -0.06 -0.34 -0.04 6.85 6.37 1ap2A1 SER 99 H 0.11 0.11 0.01 -0.55 8.46 8.15 1ap2A1 SER 99 HA -0.21 0.23 0.91 -0.75 4.49 4.66 1ap2A1 SER 99 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 1ap2A1 SER 99 HB3 0.23 -0.06 -0.14 -0.04 3.93 3.92 1ap2A1 TYR 100 H -0.05 0.10 0.10 -0.55 8.29 7.89 1ap2A1 TYR 100 HA -0.01 -0.02 0.43 -0.75 4.56 4.21 1ap2A1 TYR 100 HB2 -0.01 -0.01 0.12 -0.04 3.06 3.12 1ap2A1 TYR 100 HB3 -0.01 0.04 -0.01 -0.04 2.98 2.97 1ap2A1 TYR 100 HD2 -0.01 -0.04 0.02 -0.04 7.15 7.07 1ap2A1 TYR 100 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 1ap2A1 PRO 101 HA 0.24 -0.06 0.42 -0.51 4.44 4.53 1ap2A1 PRO 101 HB2 0.05 0.13 -0.01 -0.04 2.28 2.41 1ap2A1 PRO 101 HB3 0.04 -0.03 0.09 -0.04 2.02 2.08 1ap2A1 PRO 101 HG2 0.03 0.09 0.04 -0.04 2.03 2.15 1ap2A1 PRO 101 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 1ap2A1 PRO 101 HD2 0.04 0.05 0.21 -0.04 3.68 3.95 1ap2A1 PRO 101 HD3 0.05 0.10 0.36 -0.04 3.65 4.13 1ap2A1 LEU 102 H 0.14 0.03 0.13 -0.55 8.37 8.12 1ap2A1 LEU 102 HA -0.07 0.20 0.53 -0.75 4.35 4.25 1ap2A1 LEU 102 HB2 0.00 -0.05 0.09 -0.04 1.64 1.64 1ap2A1 LEU 102 HB3 -0.21 0.06 0.02 -0.04 1.64 1.47 1ap2A1 LEU 102 HG 0.18 -0.09 0.05 -0.04 1.64 1.75 1ap2A1 LEU 102 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.91 1ap2A1 LEU 102 HD23 -0.05 0.04 -0.14 -0.04 0.89 0.70 1ap2A1 THR 103 H -0.20 0.21 0.35 -0.55 8.28 8.09 1ap2A1 THR 103 HA -0.06 0.18 1.05 -0.75 4.39 4.81 1ap2A1 THR 103 HB -0.02 -0.03 0.08 -0.04 4.32 4.30 1ap2A1 THR 103 HG23 0.01 0.06 -0.09 -0.04 1.22 1.15 1ap2A1 PHE 104 H 0.20 0.21 0.22 -0.55 8.34 8.42 1ap2A1 PHE 104 HA -0.01 0.19 1.12 -0.75 4.62 5.16 1ap2A1 PHE 104 HB2 -0.08 0.03 0.05 -0.04 3.15 3.11 1ap2A1 PHE 104 HB3 -0.04 0.02 0.07 -0.04 3.06 3.07 1ap2A1 PHE 104 HD2 -0.00 0.01 -0.12 -0.04 7.28 7.13 1ap2A1 PHE 104 HE2 -0.02 0.01 -0.15 -0.04 7.38 7.17 1ap2A1 PHE 104 HZ -0.06 -0.01 -0.13 -0.04 7.32 7.09 1ap2A1 GLY 105 H 0.16 0.39 0.30 -0.55 8.43 8.73 1ap2A1 GLY 105 HA2 0.09 0.32 0.62 -0.51 4.01 4.53 1ap2A1 GLY 105 HA3 0.09 -0.11 0.31 -0.51 4.01 3.78 1ap2A1 ALA 106 H 0.11 0.10 0.23 -0.55 8.40 8.30 1ap2A1 ALA 106 HA 0.18 0.12 0.55 -0.75 4.34 4.44 1ap2A1 ALA 106 HB3 0.09 0.01 0.16 -0.04 1.41 1.63 1ap2A1 GLY 107 H 0.14 -0.15 -0.14 -0.55 8.43 7.74 1ap2A1 GLY 107 HA2 0.03 0.14 0.43 -0.51 4.01 4.10 1ap2A1 GLY 107 HA3 -0.26 0.13 0.49 -0.51 4.01 3.86 1ap2A1 THR 108 H 0.05 0.33 0.26 -0.55 8.28 8.36 1ap2A1 THR 108 HA 0.05 0.42 1.06 -0.75 4.39 5.17 1ap2A1 THR 108 HB 0.15 -0.14 0.08 -0.04 4.32 4.37 1ap2A1 THR 108 HG23 0.06 -0.01 -0.37 -0.04 1.22 0.86 1ap2A1 LYS 109 H 0.04 0.65 0.32 -0.55 8.42 8.88 1ap2A1 LYS 109 HA 0.05 0.18 0.89 -0.75 4.32 4.69 1ap2A1 LYS 109 HB2 0.01 -0.02 0.02 -0.04 1.87 1.83 1ap2A1 LYS 109 HB3 0.03 -0.03 0.17 -0.04 1.79 1.91 1ap2A1 LYS 109 HG2 0.02 -0.10 -0.14 -0.04 1.46 1.21 1ap2A1 LYS 109 HG3 0.03 0.10 -0.55 -0.04 1.46 1.00 1ap2A1 LYS 109 HD2 0.00 -0.04 -0.11 -0.04 1.69 1.50 1ap2A1 LYS 109 HD3 0.01 -0.08 -0.09 -0.04 1.68 1.48 1ap2A1 LYS 109 HE2 0.02 -0.06 -0.09 -0.04 2.99 2.82 1ap2A1 LYS 109 HE3 0.03 0.20 -0.11 -0.04 2.99 3.07 1ap2A1 LEU 110 H 0.11 0.47 0.26 -0.55 8.37 8.66 1ap2A1 LEU 110 HA 0.05 0.18 0.75 -0.75 4.35 4.58 1ap2A1 LEU 110 HB2 0.13 -0.04 0.21 -0.04 1.64 1.90 1ap2A1 LEU 110 HB3 0.07 -0.00 0.02 -0.04 1.64 1.68 1ap2A1 LEU 110 HG 0.26 0.05 0.04 -0.04 1.64 1.96 1ap2A1 LEU 110 HD13 0.04 0.04 -0.04 -0.04 0.93 0.92 1ap2A1 LEU 110 HD23 0.02 -0.03 -0.26 -0.04 0.89 0.59 1ap2A1 GLU 111 H 0.03 0.58 0.26 -0.55 8.60 8.93 1ap2A1 GLU 111 HA 0.03 0.22 0.87 -0.75 4.29 4.66 1ap2A1 GLU 111 HB2 0.02 0.07 -0.05 -0.04 2.09 2.09 1ap2A1 GLU 111 HB3 0.02 -0.00 0.03 -0.04 1.99 2.00 1ap2A1 GLU 111 HG2 0.03 0.07 -0.12 -0.04 2.34 2.28 1ap2A1 GLU 111 HG3 0.02 -0.09 -0.29 -0.04 2.34 1.94 1ap2A1 PRO 112 HA 0.02 0.17 0.35 -0.51 4.44 4.47 1ap2A1 PRO 112 HB2 0.01 0.02 0.10 -0.04 2.28 2.36 1ap2A1 PRO 112 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1ap2A1 PRO 112 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1ap2A1 PRO 112 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1ap2A1 PRO 112 HD2 0.02 0.07 0.17 -0.04 3.68 3.89 1ap2A1 PRO 112 HD3 0.02 0.18 0.17 -0.04 3.65 3.98