============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 3 1.040 42.929 29.990 14.379 -99.200 -91.000 TRP6 3 1.020 43.036 32.320 14.056 -99.200 -91.000 PHE 5 1.000 39.122 26.205 4.503 -99.200 -91.000 HIS 17 0.900 27.408 29.423 11.451 -99.200 -91.000 PHE 22 1.000 30.543 27.018 2.645 -99.200 -91.000 TYR 25 0.840 26.946 20.968 -0.247 -99.200 -91.000 TYR 28 0.840 35.646 13.359 -1.893 -99.200 -91.000 HIS 48 0.900 40.807 22.567 2.140 -99.200 -91.000 TYR 52 0.840 44.642 21.380 4.476 -99.200 -91.000 PHE 63 1.000 52.168 20.721 7.578 -99.200 -91.000 TYR 69 0.840 41.625 21.372 8.215 -99.200 -91.000 TYR 73 0.840 46.926 30.056 6.632 -99.200 -91.000 TYR 75 0.840 43.593 35.111 6.531 -99.200 -91.000 PHE 94 1.000 51.347 22.472 -0.869 -99.200 -91.000 PHE 106 1.000 34.524 25.558 0.296 -99.200 -91.000 TYR 111 0.840 24.748 25.363 0.388 -99.200 -91.000 HIS 115 0.900 23.781 17.796 -4.105 -99.200 -91.000 TYR 123 0.840 21.966 8.553 -2.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4p2pA1 ALA 1 HA 0.05 0.29 0.03 -0.75 4.34 3.95 4p2pA1 ALA 1 HB3 -0.15 -0.07 -0.21 -0.04 1.41 0.93 4p2pA1 LEU 2 H 0.24 0.55 0.23 -0.55 8.37 8.84 4p2pA1 LEU 2 HA 0.37 0.03 0.44 -0.75 4.35 4.44 4p2pA1 LEU 2 HB2 -0.01 0.02 0.15 -0.04 1.64 1.76 4p2pA1 LEU 2 HB3 0.12 0.01 0.13 -0.04 1.64 1.85 4p2pA1 LEU 2 HG 0.06 -0.04 -0.18 -0.04 1.64 1.44 4p2pA1 LEU 2 HD13 -0.40 0.00 0.02 -0.04 0.93 0.50 4p2pA1 LEU 2 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.77 4p2pA1 TRP 3 H 0.25 0.17 -0.17 -0.55 7.97 7.67 4p2pA1 TRP 3 HA 0.06 0.05 0.34 -0.75 4.62 4.32 4p2pA1 TRP 3 HB2 0.05 0.02 0.07 -0.04 3.23 3.32 4p2pA1 TRP 3 HB3 0.04 0.01 0.06 -0.04 3.23 3.30 4p2pA1 TRP 3 HD1 0.03 -0.02 -0.03 -0.04 7.22 7.16 4p2pA1 TRP 3 HE1 -0.00 0.03 -0.04 -0.04 10.20 10.14 4p2pA1 TRP 3 HE3 0.06 -0.04 -0.15 -0.04 7.59 7.42 4p2pA1 TRP 3 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 4p2pA1 TRP 3 HZ3 0.07 0.00 -0.03 -0.04 7.13 7.13 4p2pA1 TRP 3 HH2 0.04 0.01 -0.01 -0.04 7.19 7.19 4p2pA1 GLN 4 H -0.66 0.47 -0.41 -0.55 8.47 7.31 4p2pA1 GLN 4 HA -0.58 0.08 0.62 -0.75 4.36 3.73 4p2pA1 GLN 4 HB2 -0.71 0.32 0.04 -0.04 2.15 1.75 4p2pA1 GLN 4 HB3 -0.57 -0.06 0.00 -0.04 2.02 1.35 4p2pA1 GLN 4 HG2 -1.70 -0.03 -0.01 -0.04 2.40 0.63 4p2pA1 GLN 4 HG3 -2.32 -0.10 -0.05 -0.04 2.39 -0.12 4p2pA1 GLN 4 HE21 -0.30 0.50 0.19 -0.04 6.97 7.32 4p2pA1 GLN 4 HE22 -0.28 -0.08 0.05 -0.04 7.69 7.35 4p2pA1 PHE 5 H 0.08 0.38 -0.11 -0.55 8.34 8.13 4p2pA1 PHE 5 HA -0.10 0.06 0.49 -0.75 4.62 4.32 4p2pA1 PHE 5 HB2 0.12 0.09 0.03 -0.04 3.15 3.34 4p2pA1 PHE 5 HB3 0.10 0.09 0.14 -0.04 3.06 3.34 4p2pA1 PHE 5 HD2 0.04 -0.01 -0.02 -0.04 7.28 7.24 4p2pA1 PHE 5 HE2 -0.28 0.06 -0.04 -0.04 7.38 7.08 4p2pA1 PHE 5 HZ -0.89 0.01 -0.10 -0.04 7.32 6.30 4p2pA1 ARG 6 H 0.06 0.42 -0.05 -0.55 8.46 8.34 4p2pA1 ARG 6 HA -0.16 0.03 0.34 -0.75 4.34 3.79 4p2pA1 ARG 6 HB2 0.10 0.10 0.05 -0.04 1.90 2.11 4p2pA1 ARG 6 HB3 0.07 -0.05 -0.02 -0.04 1.80 1.76 4p2pA1 ARG 6 HG2 0.04 -0.05 0.00 -0.04 1.67 1.62 4p2pA1 ARG 6 HG3 0.09 0.17 0.08 -0.04 1.67 1.98 4p2pA1 ARG 6 HD2 0.15 0.06 0.02 -0.04 3.22 3.42 4p2pA1 ARG 6 HD3 0.11 -0.06 -0.01 -0.04 3.22 3.22 4p2pA1 SER 7 H 0.05 0.27 -0.41 -0.55 8.46 7.82 4p2pA1 SER 7 HA 0.09 0.04 0.43 -0.75 4.49 4.30 4p2pA1 SER 7 HB2 0.18 -0.01 0.09 -0.04 3.95 4.16 4p2pA1 SER 7 HB3 0.19 0.13 0.13 -0.04 3.93 4.34 4p2pA1 MET 8 H -0.06 0.36 -0.49 -0.55 8.47 7.73 4p2pA1 MET 8 HA 0.04 0.01 0.40 -0.75 4.52 4.22 4p2pA1 MET 8 HB2 -0.23 0.24 0.15 -0.04 2.15 2.27 4p2pA1 MET 8 HB3 -0.06 0.07 0.02 -0.04 2.03 2.02 4p2pA1 MET 8 HG2 -0.08 -0.02 -0.08 -0.04 2.63 2.41 4p2pA1 MET 8 HG3 -0.33 -0.04 -0.06 -0.04 2.56 2.09 4p2pA1 MET 8 HE3 -0.43 -0.01 -0.11 -0.04 2.10 1.50 4p2pA1 ILE 9 H -0.15 0.40 -0.24 -0.55 8.25 7.72 4p2pA1 ILE 9 HA -0.14 0.05 0.40 -0.75 4.18 3.73 4p2pA1 ILE 9 HB -0.17 0.16 0.19 -0.04 1.89 2.03 4p2pA1 ILE 9 HG12 -0.48 -0.00 -0.06 -0.04 1.49 0.90 4p2pA1 ILE 9 HG13 -0.61 0.07 -0.04 -0.04 1.21 0.59 4p2pA1 ILE 9 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.68 4p2pA1 ILE 9 HD13 -0.92 -0.04 -0.16 -0.04 0.88 -0.27 4p2pA1 LYS 10 H 0.00 0.54 -0.07 -0.55 8.42 8.34 4p2pA1 LYS 10 HA 0.06 0.16 0.16 -0.75 4.32 3.95 4p2pA1 LYS 10 HB2 0.07 -0.05 0.08 -0.04 1.87 1.92 4p2pA1 LYS 10 HB3 0.06 0.02 0.11 -0.04 1.79 1.94 4p2pA1 LYS 10 HG2 0.05 -0.05 -0.07 -0.04 1.46 1.35 4p2pA1 LYS 10 HG3 0.05 0.12 0.09 -0.04 1.46 1.67 4p2pA1 LYS 10 HD2 0.06 -0.11 0.04 -0.04 1.69 1.65 4p2pA1 LYS 10 HD3 0.04 -0.08 0.03 -0.04 1.68 1.63 4p2pA1 LYS 10 HE2 0.05 0.35 0.25 -0.04 2.99 3.60 4p2pA1 LYS 10 HE3 0.01 -0.16 0.08 -0.04 2.99 2.88 4p2pA1 CYS 11 H 0.05 0.30 -0.63 -0.55 8.50 7.67 4p2pA1 CYS 11 HA 0.06 -0.08 0.18 -0.75 4.58 3.98 4p2pA1 CYS 11 HB2 0.12 -0.06 0.05 -0.04 2.97 3.03 4p2pA1 CYS 11 HB3 0.10 0.05 0.14 -0.04 2.97 3.22 4p2pA1 ALA 12 H 0.00 0.46 -0.20 -0.55 8.40 8.12 4p2pA1 ALA 12 HA 0.01 0.00 0.27 -0.75 4.34 3.87 4p2pA1 ALA 12 HB3 -0.03 -0.05 0.02 -0.04 1.41 1.31 4p2pA1 ILE 13 H 0.03 0.94 -0.23 -0.55 8.25 8.44 4p2pA1 ILE 13 HA 0.04 0.10 0.79 -0.75 4.18 4.36 4p2pA1 ILE 13 HB 0.11 -0.07 -0.00 -0.04 1.89 1.88 4p2pA1 ILE 13 HG12 0.06 0.09 -0.11 -0.04 1.49 1.49 4p2pA1 ILE 13 HG13 0.03 -0.05 -0.45 -0.04 1.21 0.70 4p2pA1 ILE 13 HG23 0.09 -0.04 -0.13 -0.04 0.93 0.81 4p2pA1 ILE 13 HD13 0.13 -0.03 -0.27 -0.04 0.88 0.67 4p2pA1 PRO 14 HA 0.03 0.16 0.47 -0.51 4.44 4.59 4p2pA1 PRO 14 HB2 0.02 -0.07 0.07 -0.04 2.28 2.25 4p2pA1 PRO 14 HB3 0.02 -0.03 0.10 -0.04 2.02 2.06 4p2pA1 PRO 14 HG2 0.02 -0.05 0.07 -0.04 2.03 2.02 4p2pA1 PRO 14 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 4p2pA1 PRO 14 HD2 0.02 0.02 0.14 -0.04 3.68 3.82 4p2pA1 PRO 14 HD3 0.02 0.36 -0.47 -0.04 3.65 3.52 4p2pA1 GLY 15 H 0.02 0.11 -0.24 -0.55 8.43 7.76 4p2pA1 GLY 15 HA2 0.01 0.05 0.33 -0.51 4.01 3.88 4p2pA1 GLY 15 HA3 0.00 -0.04 0.30 -0.51 4.01 3.76 4p2pA1 SER 16 H 0.04 0.56 -0.64 -0.55 8.46 7.88 4p2pA1 SER 16 HA 0.01 0.21 1.09 -0.75 4.49 5.04 4p2pA1 SER 16 HB2 0.08 -0.18 -0.06 -0.04 3.95 3.75 4p2pA1 SER 16 HB3 0.10 0.01 -0.18 -0.04 3.93 3.82 4p2pA1 HIS 17 H 0.04 0.15 -0.03 -0.55 8.41 8.02 4p2pA1 HIS 17 HA 0.02 0.19 0.71 -0.75 4.63 4.79 4p2pA1 HIS 17 HB2 -0.02 0.12 -0.05 -0.04 3.26 3.27 4p2pA1 HIS 17 HB3 -0.06 -0.01 0.18 -0.04 3.20 3.26 4p2pA1 HIS 17 HD2 0.02 0.04 -0.04 -0.04 6.97 6.94 4p2pA1 HIS 17 HE1 -0.00 0.05 -0.00 -0.04 7.75 7.76 4p2pA1 PRO 18 HA 0.32 0.03 0.32 -0.51 4.44 4.59 4p2pA1 PRO 18 HB2 0.08 0.02 -0.05 -0.04 2.28 2.29 4p2pA1 PRO 18 HB3 0.18 0.08 0.02 -0.04 2.02 2.27 4p2pA1 PRO 18 HG2 0.12 -0.04 0.05 -0.04 2.03 2.12 4p2pA1 PRO 18 HG3 0.07 0.22 0.08 -0.04 2.03 2.36 4p2pA1 PRO 18 HD2 0.18 0.25 0.05 -0.04 3.68 4.12 4p2pA1 PRO 18 HD3 0.18 0.20 -0.24 -0.04 3.65 3.75 4p2pA1 LEU 19 H 0.00 0.13 -0.17 -0.55 8.37 7.78 4p2pA1 LEU 19 HA -0.02 0.03 0.33 -0.75 4.35 3.94 4p2pA1 LEU 19 HB2 0.03 -0.02 0.08 -0.04 1.64 1.69 4p2pA1 LEU 19 HB3 -0.29 -0.02 0.04 -0.04 1.64 1.33 4p2pA1 LEU 19 HG -0.03 0.05 -0.05 -0.04 1.64 1.57 4p2pA1 LEU 19 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 4p2pA1 LEU 19 HD23 0.06 0.01 -0.03 -0.04 0.89 0.88 4p2pA1 MET 20 H -0.81 0.08 -0.20 -0.55 8.47 6.99 4p2pA1 MET 20 HA -0.17 0.07 0.40 -0.75 4.52 4.06 4p2pA1 MET 20 HB2 -0.43 0.08 0.15 -0.04 2.15 1.92 4p2pA1 MET 20 HB3 -0.15 0.02 -0.01 -0.04 2.03 1.85 4p2pA1 MET 20 HG2 -0.14 0.02 0.01 -0.04 2.63 2.48 4p2pA1 MET 20 HG3 -0.83 -0.10 0.03 -0.04 2.56 1.61 4p2pA1 MET 20 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 4p2pA1 ASP 21 H -0.32 0.41 -0.03 -0.55 8.40 7.91 4p2pA1 ASP 21 HA -0.29 0.06 0.44 -0.75 4.63 4.10 4p2pA1 ASP 21 HB2 -0.76 -0.11 -0.11 -0.04 2.71 1.69 4p2pA1 ASP 21 HB3 -1.51 0.02 -0.13 -0.04 2.70 1.03 4p2pA1 PHE 22 H -0.23 0.43 0.02 -0.55 8.34 8.00 4p2pA1 PHE 22 HA -0.10 0.13 0.72 -0.75 4.62 4.62 4p2pA1 PHE 22 HB2 -0.08 -0.01 -0.09 -0.04 3.15 2.93 4p2pA1 PHE 22 HB3 -0.40 -0.06 0.03 -0.04 3.06 2.59 4p2pA1 PHE 22 HD2 -0.36 -0.04 -0.05 -0.04 7.28 6.79 4p2pA1 PHE 22 HE2 -0.12 0.02 -0.12 -0.04 7.38 7.11 4p2pA1 PHE 22 HZ -0.07 0.08 -0.13 -0.04 7.32 7.15 4p2pA1 ASN 23 H 0.01 0.35 -0.24 -0.55 8.53 8.10 4p2pA1 ASN 23 HA 0.10 -0.04 0.50 -0.75 4.76 4.57 4p2pA1 ASN 23 HB2 0.03 0.00 0.15 -0.04 2.88 3.02 4p2pA1 ASN 23 HB3 0.01 0.09 0.10 -0.04 2.79 2.95 4p2pA1 ASN 23 HD21 0.02 -0.07 0.02 -0.04 7.03 6.96 4p2pA1 ASN 23 HD22 0.01 0.02 0.01 -0.04 7.74 7.73 4p2pA1 ASN 24 H 0.08 0.08 0.27 -0.55 8.53 8.41 4p2pA1 ASN 24 HA 0.05 0.07 0.36 -0.75 4.76 4.48 4p2pA1 ASN 24 HB2 0.02 0.13 -0.07 -0.04 2.88 2.93 4p2pA1 ASN 24 HB3 0.01 -0.07 0.21 -0.04 2.79 2.90 4p2pA1 ASN 24 HD21 0.02 -0.06 0.05 -0.04 7.03 6.99 4p2pA1 ASN 24 HD22 0.02 0.12 0.06 -0.04 7.74 7.90 4p2pA1 TYR 25 H 0.16 0.60 0.00 -0.55 8.29 8.50 4p2pA1 TYR 25 HA -0.02 0.12 0.79 -0.75 4.56 4.69 4p2pA1 TYR 25 HB2 -0.03 0.26 -0.18 -0.04 3.06 3.07 4p2pA1 TYR 25 HB3 0.00 -0.01 -0.02 -0.04 2.98 2.91 4p2pA1 TYR 25 HD2 -0.12 0.03 -0.20 -0.04 7.15 6.82 4p2pA1 TYR 25 HE2 -0.56 -0.10 -0.09 -0.04 6.85 6.06 4p2pA1 GLY 26 H -0.62 0.64 0.16 -0.55 8.43 8.06 4p2pA1 GLY 26 HA2 -0.23 0.09 0.35 -0.51 4.01 3.71 4p2pA1 GLY 26 HA3 -0.05 -0.24 0.38 -0.51 4.01 3.59 4p2pA1 CYS 27 H 0.06 -0.12 0.24 -0.55 8.50 8.13 4p2pA1 CYS 27 HA -0.09 0.24 0.88 -0.75 4.58 4.86 4p2pA1 CYS 27 HB2 0.08 -0.11 -0.03 -0.04 2.97 2.87 4p2pA1 CYS 27 HB3 -0.23 0.19 0.07 -0.04 2.97 2.96 4p2pA1 TYR 28 H 0.23 -0.17 0.13 -0.55 8.29 7.94 4p2pA1 TYR 28 HA 0.06 0.39 1.06 -0.75 4.56 5.32 4p2pA1 TYR 28 HB2 0.08 -0.02 0.03 -0.04 3.06 3.12 4p2pA1 TYR 28 HB3 0.09 0.07 -0.19 -0.04 2.98 2.91 4p2pA1 TYR 28 HD2 0.04 -0.06 -0.09 -0.04 7.15 7.00 4p2pA1 TYR 28 HE2 0.02 0.02 -0.41 -0.04 6.85 6.44 4p2pA1 CYS 29 H 0.21 0.05 0.07 -0.55 8.50 8.28 4p2pA1 CYS 29 HA 0.23 -0.00 0.49 -0.75 4.58 4.54 4p2pA1 CYS 29 HB2 0.23 -0.01 0.28 -0.04 2.97 3.44 4p2pA1 CYS 29 HB3 0.17 0.59 0.19 -0.04 2.97 3.87 4p2pA1 GLY 30 H 0.17 0.33 0.30 -0.55 8.43 8.69 4p2pA1 GLY 30 HA2 0.09 -0.09 0.39 -0.51 4.01 3.90 4p2pA1 GLY 30 HA3 0.07 0.08 0.54 -0.51 4.01 4.19 4p2pA1 LEU 31 H 0.05 0.03 0.12 -0.55 8.37 8.02 4p2pA1 LEU 31 HA 0.08 -0.01 0.56 -0.75 4.35 4.23 4p2pA1 LEU 31 HB2 0.03 -0.05 0.17 -0.04 1.64 1.74 4p2pA1 LEU 31 HB3 0.03 0.02 0.04 -0.04 1.64 1.69 4p2pA1 LEU 31 HG 0.06 0.01 0.08 -0.04 1.64 1.74 4p2pA1 LEU 31 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 4p2pA1 LEU 31 HD23 0.03 -0.00 0.02 -0.04 0.89 0.90 4p2pA1 GLY 32 H 0.07 0.00 0.23 -0.55 8.43 8.19 4p2pA1 GLY 32 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 4p2pA1 GLY 32 HA3 0.00 0.02 0.49 -0.51 4.01 4.01 4p2pA1 GLY 33 H -0.08 0.17 0.17 -0.55 8.43 8.14 4p2pA1 GLY 33 HA2 -0.46 0.44 0.44 -0.51 4.01 3.92 4p2pA1 GLY 33 HA3 -0.64 -0.01 0.50 -0.51 4.01 3.36 4p2pA1 SER 34 H -0.64 0.42 0.18 -0.55 8.46 7.87 4p2pA1 SER 34 HA -0.03 0.08 0.50 -0.75 4.49 4.30 4p2pA1 SER 34 HB2 -0.04 -0.02 0.08 -0.04 3.95 3.93 4p2pA1 SER 34 HB3 -0.08 0.03 -0.13 -0.04 3.93 3.71 4p2pA1 GLY 35 H 0.05 0.10 0.12 -0.55 8.43 8.14 4p2pA1 GLY 35 HA2 0.06 0.03 0.29 -0.51 4.01 3.88 4p2pA1 GLY 35 HA3 0.04 -0.05 0.49 -0.51 4.01 3.98 4p2pA1 THR 36 H 0.09 0.19 0.20 -0.55 8.28 8.21 4p2pA1 THR 36 HA 0.12 0.15 0.71 -0.75 4.39 4.62 4p2pA1 THR 36 HB 0.05 -0.01 0.11 -0.04 4.32 4.43 4p2pA1 THR 36 HG23 0.03 0.05 -0.05 -0.04 1.22 1.21 4p2pA1 PRO 37 HA 0.20 -0.10 0.42 -0.51 4.44 4.45 4p2pA1 PRO 37 HB2 0.04 0.09 -0.09 -0.04 2.28 2.29 4p2pA1 PRO 37 HB3 0.08 0.01 -0.22 -0.04 2.02 1.85 4p2pA1 PRO 37 HG2 -0.00 0.06 0.05 -0.04 2.03 2.10 4p2pA1 PRO 37 HG3 -0.08 0.05 0.04 -0.04 2.03 2.00 4p2pA1 PRO 37 HD2 0.02 0.12 0.22 -0.04 3.68 4.00 4p2pA1 PRO 37 HD3 -0.05 0.20 0.10 -0.04 3.65 3.85 4p2pA1 VAL 38 H -0.02 -0.05 0.23 -0.55 8.24 7.85 4p2pA1 VAL 38 HA -0.09 0.24 0.50 -0.75 4.13 4.03 4p2pA1 VAL 38 HB -0.44 0.05 0.15 -0.04 2.12 1.83 4p2pA1 VAL 38 HG13 -0.11 0.03 0.03 -0.04 0.97 0.87 4p2pA1 VAL 38 HG23 -0.54 -0.04 0.02 -0.04 0.95 0.35 4p2pA1 ASP 39 H -0.02 0.09 -0.05 -0.55 8.40 7.88 4p2pA1 ASP 39 HA 0.01 0.22 0.40 -0.75 4.63 4.50 4p2pA1 ASP 39 HB2 0.09 -0.01 0.23 -0.04 2.71 2.98 4p2pA1 ASP 39 HB3 0.03 0.27 0.04 -0.04 2.70 3.00 4p2pA1 GLU 40 H 0.05 0.26 0.17 -0.55 8.60 8.54 4p2pA1 GLU 40 HA 0.04 0.12 0.43 -0.75 4.29 4.12 4p2pA1 GLU 40 HB2 0.04 0.05 0.14 -0.04 2.09 2.27 4p2pA1 GLU 40 HB3 0.05 0.03 0.17 -0.04 1.99 2.20 4p2pA1 GLU 40 HG2 0.04 0.10 -0.00 -0.04 2.34 2.44 4p2pA1 GLU 40 HG3 0.05 0.04 -0.36 -0.04 2.34 2.04 4p2pA1 LEU 41 H 0.06 0.19 0.01 -0.55 8.37 8.08 4p2pA1 LEU 41 HA 0.03 0.21 0.43 -0.75 4.35 4.27 4p2pA1 LEU 41 HB2 -0.07 0.23 -0.02 -0.04 1.64 1.74 4p2pA1 LEU 41 HB3 -0.07 -0.14 0.08 -0.04 1.64 1.47 4p2pA1 LEU 41 HG -0.39 -0.07 -0.28 -0.04 1.64 0.87 4p2pA1 LEU 41 HD13 -0.39 0.04 -0.00 -0.04 0.93 0.53 4p2pA1 LEU 41 HD23 -0.83 0.02 -0.08 -0.04 0.89 -0.04 4p2pA1 ASP 42 H 0.13 0.04 -0.30 -0.55 8.40 7.73 4p2pA1 ASP 42 HA 0.18 0.09 0.38 -0.75 4.63 4.52 4p2pA1 ASP 42 HB2 0.22 0.08 0.07 -0.04 2.71 3.05 4p2pA1 ASP 42 HB3 0.09 -0.03 0.13 -0.04 2.70 2.85 4p2pA1 ARG 43 H 0.06 0.29 -0.33 -0.55 8.46 7.93 4p2pA1 ARG 43 HA -0.03 -0.01 0.44 -0.75 4.34 3.99 4p2pA1 ARG 43 HB2 0.02 0.12 0.14 -0.04 1.90 2.13 4p2pA1 ARG 43 HB3 0.03 0.23 0.12 -0.04 1.80 2.14 4p2pA1 ARG 43 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.62 4p2pA1 ARG 43 HG3 0.00 0.00 -0.02 -0.04 1.67 1.62 4p2pA1 ARG 43 HD2 -0.01 -0.07 -0.07 -0.04 3.22 3.03 4p2pA1 ARG 43 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 4p2pA1 CYS 44 H 0.10 0.31 -0.45 -0.55 8.50 7.92 4p2pA1 CYS 44 HA 0.08 0.04 0.42 -0.75 4.58 4.37 4p2pA1 CYS 44 HB2 0.30 0.29 0.20 -0.04 2.97 3.72 4p2pA1 CYS 44 HB3 0.37 -0.01 0.00 -0.04 2.97 3.29 4p2pA1 CYS 45 H 0.23 0.40 -0.14 -0.55 8.50 8.44 4p2pA1 CYS 45 HA 0.29 0.03 0.38 -0.75 4.58 4.53 4p2pA1 CYS 45 HB2 0.22 0.14 0.12 -0.04 2.97 3.41 4p2pA1 CYS 45 HB3 0.27 0.07 -0.40 -0.04 2.97 2.86 4p2pA1 GLU 46 H 0.03 0.41 -0.12 -0.55 8.60 8.38 4p2pA1 GLU 46 HA -0.22 0.10 0.47 -0.75 4.29 3.88 4p2pA1 GLU 46 HB2 -0.86 -0.03 0.08 -0.04 2.09 1.24 4p2pA1 GLU 46 HB3 -0.28 0.05 0.15 -0.04 1.99 1.87 4p2pA1 GLU 46 HG2 -0.42 -0.05 -0.08 -0.04 2.34 1.74 4p2pA1 GLU 46 HG3 -1.60 0.03 -0.03 -0.04 2.34 0.70 4p2pA1 THR 47 H -0.02 0.58 -0.20 -0.55 8.28 8.09 4p2pA1 THR 47 HA -0.04 -0.01 0.32 -0.75 4.39 3.91 4p2pA1 THR 47 HB 0.01 0.20 0.16 -0.04 4.32 4.64 4p2pA1 THR 47 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 4p2pA1 HIS 48 H 0.11 0.32 -0.36 -0.55 8.41 7.92 4p2pA1 HIS 48 HA -0.10 0.04 0.52 -0.75 4.63 4.33 4p2pA1 HIS 48 HB2 -0.11 0.07 0.08 -0.04 3.26 3.26 4p2pA1 HIS 48 HB3 -0.04 0.12 0.14 -0.04 3.20 3.38 4p2pA1 HIS 48 HD2 -0.34 0.17 -0.25 -0.04 6.97 6.50 4p2pA1 HIS 48 HE1 -0.73 -0.04 -0.09 -0.04 7.75 6.85 4p2pA1 ASP 49 H 0.06 0.66 -0.05 -0.55 8.40 8.52 4p2pA1 ASP 49 HA -0.09 -0.02 0.45 -0.75 4.63 4.21 4p2pA1 ASP 49 HB2 0.06 0.20 0.30 -0.04 2.71 3.23 4p2pA1 ASP 49 HB3 0.10 -0.07 0.00 -0.04 2.70 2.69 4p2pA1 ASN 50 H -0.02 0.71 -0.10 -0.55 8.53 8.57 4p2pA1 ASN 50 HA 0.01 0.01 0.43 -0.75 4.76 4.45 4p2pA1 ASN 50 HB2 -0.01 0.11 0.06 -0.04 2.88 3.00 4p2pA1 ASN 50 HB3 0.00 -0.06 0.05 -0.04 2.79 2.74 4p2pA1 ASN 50 HD21 -0.08 -0.03 -0.08 -0.04 7.03 6.80 4p2pA1 ASN 50 HD22 -0.04 -0.02 -0.05 -0.04 7.74 7.59 4p2pA1 CYS 51 H -0.02 0.35 -0.43 -0.55 8.50 7.86 4p2pA1 CYS 51 HA 0.10 -0.01 0.44 -0.75 4.58 4.36 4p2pA1 CYS 51 HB2 -0.01 0.17 0.21 -0.04 2.97 3.30 4p2pA1 CYS 51 HB3 -0.00 0.09 0.20 -0.04 2.97 3.22 4p2pA1 TYR 52 H 0.07 0.59 -0.06 -0.55 8.29 8.34 4p2pA1 TYR 52 HA -0.19 -0.05 0.45 -0.75 4.56 4.01 4p2pA1 TYR 52 HB2 -0.29 0.18 0.20 -0.04 3.06 3.11 4p2pA1 TYR 52 HB3 -0.25 -0.04 0.06 -0.04 2.98 2.70 4p2pA1 TYR 52 HD2 -0.50 -0.03 -0.03 -0.04 7.15 6.55 4p2pA1 TYR 52 HE2 -0.95 -0.06 -0.11 -0.04 6.85 5.68 4p2pA1 ARG 53 H 0.04 0.47 -0.21 -0.55 8.46 8.21 4p2pA1 ARG 53 HA 0.01 0.01 0.36 -0.75 4.34 3.97 4p2pA1 ARG 53 HB2 0.02 0.12 0.16 -0.04 1.90 2.16 4p2pA1 ARG 53 HB3 0.02 -0.05 0.00 -0.04 1.80 1.73 4p2pA1 ARG 53 HG2 0.04 0.01 0.02 -0.04 1.67 1.70 4p2pA1 ARG 53 HG3 0.04 -0.02 -0.04 -0.04 1.67 1.61 4p2pA1 ARG 53 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 4p2pA1 ARG 53 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 4p2pA1 ASP 54 H 0.04 0.57 -0.10 -0.55 8.40 8.36 4p2pA1 ASP 54 HA -0.01 0.01 0.35 -0.75 4.63 4.23 4p2pA1 ASP 54 HB2 0.19 0.09 0.12 -0.04 2.71 3.07 4p2pA1 ASP 54 HB3 0.05 -0.06 -0.01 -0.04 2.70 2.63 4p2pA1 ALA 55 H -0.06 0.65 -0.11 -0.55 8.40 8.34 4p2pA1 ALA 55 HA -0.85 -0.07 0.31 -0.75 4.34 2.98 4p2pA1 ALA 55 HB3 -0.23 0.07 0.07 -0.04 1.41 1.27 4p2pA1 LYS 56 H -0.08 0.48 -0.32 -0.55 8.42 7.94 4p2pA1 LYS 56 HA 0.09 -0.05 0.46 -0.75 4.32 4.06 4p2pA1 LYS 56 HB2 -0.01 0.25 0.20 -0.04 1.87 2.26 4p2pA1 LYS 56 HB3 0.01 -0.07 0.03 -0.04 1.79 1.72 4p2pA1 LYS 56 HG2 0.06 -0.09 0.07 -0.04 1.46 1.46 4p2pA1 LYS 56 HG3 -0.04 0.06 0.08 -0.04 1.46 1.52 4p2pA1 LYS 56 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 4p2pA1 LYS 56 HD3 0.04 -0.02 0.09 -0.04 1.68 1.75 4p2pA1 LYS 56 HE2 0.03 0.15 0.15 -0.04 2.99 3.27 4p2pA1 LYS 56 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 4p2pA1 ASN 57 H -0.07 0.56 -0.25 -0.55 8.53 8.22 4p2pA1 ASN 57 HA -0.04 0.07 0.56 -0.75 4.76 4.60 4p2pA1 ASN 57 HB2 -0.06 0.10 0.12 -0.04 2.88 3.00 4p2pA1 ASN 57 HB3 -0.04 -0.12 0.21 -0.04 2.79 2.80 4p2pA1 ASN 57 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.88 4p2pA1 ASN 57 HD22 -0.02 -0.06 0.02 -0.04 7.74 7.65 4p2pA1 LEU 58 H -0.11 0.52 -0.48 -0.55 8.37 7.75 4p2pA1 LEU 58 HA -0.11 -0.00 0.69 -0.75 4.35 4.16 4p2pA1 LEU 58 HB2 -0.18 0.18 0.27 -0.04 1.64 1.87 4p2pA1 LEU 58 HB3 -0.17 -0.20 0.10 -0.04 1.64 1.33 4p2pA1 LEU 58 HG -0.40 0.26 0.07 -0.04 1.64 1.54 4p2pA1 LEU 58 HD13 -0.71 -0.04 0.01 -0.04 0.93 0.15 4p2pA1 LEU 58 HD23 -0.21 -0.00 -0.08 -0.04 0.89 0.56 4p2pA1 ASP 59 H -0.07 0.20 0.13 -0.55 8.40 8.12 4p2pA1 ASP 59 HA -0.06 0.17 0.31 -0.75 4.63 4.29 4p2pA1 ASP 59 HB2 -0.04 -0.00 0.06 -0.04 2.71 2.69 4p2pA1 ASP 59 HB3 -0.04 0.05 0.09 -0.04 2.70 2.76 4p2pA1 SER 60 H -0.09 -0.02 -0.45 -0.55 8.46 7.35 4p2pA1 SER 60 HA -0.08 0.18 0.57 -0.75 4.49 4.41 4p2pA1 SER 60 HB2 -0.06 -0.01 0.11 -0.04 3.95 3.95 4p2pA1 SER 60 HB3 -0.06 -0.00 0.01 -0.04 3.93 3.84 4p2pA1 CYS 61 H -0.17 0.60 -0.25 -0.55 8.50 8.13 4p2pA1 CYS 61 HA -0.32 0.07 0.90 -0.75 4.58 4.47 4p2pA1 CYS 61 HB2 -0.35 0.24 0.13 -0.04 2.97 2.95 4p2pA1 CYS 61 HB3 -0.99 -0.10 -0.07 -0.04 2.97 1.77 4p2pA1 LYS 62 H -0.37 0.11 0.04 -0.55 8.42 7.65 4p2pA1 LYS 62 HA -0.19 0.24 0.74 -0.75 4.32 4.36 4p2pA1 LYS 62 HB2 -0.11 0.11 -0.17 -0.04 1.87 1.66 4p2pA1 LYS 62 HB3 -0.13 -0.04 0.08 -0.04 1.79 1.66 4p2pA1 LYS 62 HG2 -0.05 -0.01 -0.00 -0.04 1.46 1.36 4p2pA1 LYS 62 HG3 -0.06 -0.07 0.07 -0.04 1.46 1.36 4p2pA1 LYS 62 HD2 -0.05 0.06 -0.16 -0.04 1.69 1.49 4p2pA1 LYS 62 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.61 4p2pA1 LYS 62 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.89 4p2pA1 LYS 62 HE3 -0.00 -0.07 -0.09 -0.04 2.99 2.79 4p2pA1 PHE 63 H -0.40 0.24 -0.09 -0.55 8.34 7.53 4p2pA1 PHE 63 HA -0.02 -0.03 0.15 -0.75 4.62 3.97 4p2pA1 PHE 63 HB2 -0.03 -0.01 -0.33 -0.04 3.15 2.74 4p2pA1 PHE 63 HB3 -0.02 0.09 -0.26 -0.04 3.06 2.83 4p2pA1 PHE 63 HD2 -0.06 0.04 -0.11 -0.04 7.28 7.11 4p2pA1 PHE 63 HE2 -0.12 0.07 -0.20 -0.04 7.38 7.09 4p2pA1 PHE 63 HZ -0.15 0.02 -0.06 -0.04 7.32 7.09 4p2pA1 LEU 64 H 0.17 0.11 0.08 -0.55 8.37 8.18 4p2pA1 LEU 64 HA 0.06 0.04 0.48 -0.75 4.35 4.17 4p2pA1 LEU 64 HB2 0.08 0.03 0.14 -0.04 1.64 1.84 4p2pA1 LEU 64 HB3 0.10 0.01 0.11 -0.04 1.64 1.82 4p2pA1 LEU 64 HG 0.06 0.02 -0.10 -0.04 1.64 1.58 4p2pA1 LEU 64 HD13 0.04 -0.00 0.07 -0.04 0.93 1.00 4p2pA1 LEU 64 HD23 0.06 0.01 0.02 -0.04 0.89 0.93 4p2pA1 VAL 65 H 0.05 0.14 0.23 -0.55 8.24 8.11 4p2pA1 VAL 65 HA 0.04 0.04 0.34 -0.75 4.13 3.80 4p2pA1 VAL 65 HB 0.05 0.03 0.18 -0.04 2.12 2.34 4p2pA1 VAL 65 HG13 0.04 -0.01 0.02 -0.04 0.97 0.98 4p2pA1 VAL 65 HG23 0.06 -0.00 -0.13 -0.04 0.95 0.85 4p2pA1 ASP 66 H 0.08 0.50 -0.34 -0.55 8.40 8.08 4p2pA1 ASP 66 HA 0.14 -0.01 0.10 -0.75 4.63 4.11 4p2pA1 ASP 66 HB2 0.05 -0.04 -0.22 -0.04 2.71 2.46 4p2pA1 ASP 66 HB3 0.06 0.00 0.16 -0.04 2.70 2.88 4p2pA1 ASN 67 H 0.11 0.73 -0.55 -0.55 8.53 8.26 4p2pA1 ASN 67 HA 0.03 0.22 0.93 -0.75 4.76 5.18 4p2pA1 ASN 67 HB2 0.08 0.17 -0.04 -0.04 2.88 3.05 4p2pA1 ASN 67 HB3 0.09 0.03 0.11 -0.04 2.79 2.98 4p2pA1 ASN 67 HD21 0.17 -0.04 -0.03 -0.04 7.03 7.09 4p2pA1 ASN 67 HD22 0.11 0.06 -0.02 -0.04 7.74 7.85 4p2pA1 PRO 68 HA -1.13 0.03 0.34 -0.51 4.44 3.18 4p2pA1 PRO 68 HB2 -1.11 0.03 -0.03 -0.04 2.28 1.13 4p2pA1 PRO 68 HB3 -1.26 0.03 0.07 -0.04 2.02 0.82 4p2pA1 PRO 68 HG2 -0.38 0.11 0.08 -0.04 2.03 1.81 4p2pA1 PRO 68 HG3 -0.58 0.07 0.01 -0.04 2.03 1.49 4p2pA1 PRO 68 HD2 -0.05 0.07 0.22 -0.04 3.68 3.88 4p2pA1 PRO 68 HD3 -0.09 0.47 0.14 -0.04 3.65 4.13 4p2pA1 TYR 69 H 0.09 0.15 -0.35 -0.55 8.29 7.63 4p2pA1 TYR 69 HA 0.10 0.14 0.38 -0.75 4.56 4.42 4p2pA1 TYR 69 HB2 0.09 0.04 0.04 -0.04 3.06 3.18 4p2pA1 TYR 69 HB3 0.10 -0.07 0.03 -0.04 2.98 3.00 4p2pA1 TYR 69 HD2 0.12 -0.02 0.01 -0.04 7.15 7.22 4p2pA1 TYR 69 HE2 0.07 0.03 -0.03 -0.04 6.85 6.88 4p2pA1 THR 70 H 0.06 0.50 -0.46 -0.55 8.28 7.84 4p2pA1 THR 70 HA 0.13 0.03 0.53 -0.75 4.39 4.32 4p2pA1 THR 70 HB 0.10 -0.08 0.12 -0.04 4.32 4.42 4p2pA1 THR 70 HG23 0.10 -0.01 -0.00 -0.04 1.22 1.27 4p2pA1 GLU 71 H -0.03 0.53 -0.31 -0.55 8.60 8.25 4p2pA1 GLU 71 HA 0.11 0.01 0.75 -0.75 4.29 4.41 4p2pA1 GLU 71 HB2 0.26 -0.11 0.01 -0.04 2.09 2.20 4p2pA1 GLU 71 HB3 -0.07 0.23 0.18 -0.04 1.99 2.29 4p2pA1 GLU 71 HG2 0.35 -0.05 -0.15 -0.04 2.34 2.44 4p2pA1 GLU 71 HG3 0.17 0.03 -0.31 -0.04 2.34 2.19 4p2pA1 SER 72 H 0.07 0.13 0.21 -0.55 8.46 8.32 4p2pA1 SER 72 HA -0.29 0.25 0.76 -0.75 4.49 4.46 4p2pA1 SER 72 HB2 0.08 -0.05 0.06 -0.04 3.95 4.00 4p2pA1 SER 72 HB3 0.02 0.05 0.08 -0.04 3.93 4.04 4p2pA1 TYR 73 H -0.68 0.24 0.15 -0.55 8.29 7.45 4p2pA1 TYR 73 HA 0.05 0.07 0.69 -0.75 4.56 4.62 4p2pA1 TYR 73 HB2 0.03 -0.07 0.05 -0.04 3.06 3.03 4p2pA1 TYR 73 HB3 0.02 -0.03 -0.05 -0.04 2.98 2.88 4p2pA1 TYR 73 HD2 0.02 -0.04 -0.38 -0.04 7.15 6.70 4p2pA1 TYR 73 HE2 -0.26 0.01 -0.18 -0.04 6.85 6.38 4p2pA1 SER 74 H 0.27 0.16 0.13 -0.55 8.46 8.48 4p2pA1 SER 74 HA 0.19 0.21 0.87 -0.75 4.49 5.01 4p2pA1 SER 74 HB2 0.10 0.08 -0.05 -0.04 3.95 4.04 4p2pA1 SER 74 HB3 0.11 -0.07 0.10 -0.04 3.93 4.03 4p2pA1 TYR 75 H 0.20 0.36 0.23 -0.55 8.29 8.53 4p2pA1 TYR 75 HA 0.04 0.05 0.81 -0.75 4.56 4.71 4p2pA1 TYR 75 HB2 0.02 0.19 0.13 -0.04 3.06 3.35 4p2pA1 TYR 75 HB3 0.12 -0.06 -0.12 -0.04 2.98 2.87 4p2pA1 TYR 75 HD2 0.09 -0.00 -0.16 -0.04 7.15 7.04 4p2pA1 TYR 75 HE2 -0.06 0.00 -0.13 -0.04 6.85 6.62 4p2pA1 SER 76 H 0.06 0.64 0.35 -0.55 8.46 8.97 4p2pA1 SER 76 HA -0.37 0.19 0.98 -0.75 4.49 4.54 4p2pA1 SER 76 HB2 -0.07 0.03 0.01 -0.04 3.95 3.87 4p2pA1 SER 76 HB3 -0.10 0.03 -0.05 -0.04 3.93 3.77 4p2pA1 CYS 77 H -0.13 0.22 0.13 -0.55 8.50 8.17 4p2pA1 CYS 77 HA 0.07 0.32 1.04 -0.75 4.58 5.26 4p2pA1 CYS 77 HB2 0.21 0.03 -0.05 -0.04 2.97 3.12 4p2pA1 CYS 77 HB3 0.04 -0.01 0.14 -0.04 2.97 3.09 4p2pA1 SER 78 H 0.02 0.58 0.04 -0.55 8.46 8.55 4p2pA1 SER 78 HA 0.01 0.23 1.26 -0.75 4.49 5.23 4p2pA1 SER 78 HB2 -0.00 -0.05 -0.12 -0.04 3.95 3.74 4p2pA1 SER 78 HB3 0.00 0.03 0.11 -0.04 3.93 4.03 4p2pA1 ASN 79 H 0.02 0.19 0.02 -0.55 8.53 8.21 4p2pA1 ASN 79 HA 0.01 0.06 0.34 -0.75 4.76 4.42 4p2pA1 ASN 79 HB2 0.01 -0.02 -0.07 -0.04 2.88 2.76 4p2pA1 ASN 79 HB3 0.01 0.22 -0.54 -0.04 2.79 2.44 4p2pA1 ASN 79 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 4p2pA1 ASN 79 HD22 0.01 0.00 0.03 -0.04 7.74 7.74 4p2pA1 THR 80 H 0.02 0.10 -0.07 -0.55 8.28 7.79 4p2pA1 THR 80 HA 0.02 0.15 0.19 -0.75 4.39 4.00 4p2pA1 THR 80 HB 0.01 0.19 0.03 -0.04 4.32 4.50 4p2pA1 THR 80 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 4p2pA1 GLU 81 H 0.02 0.22 -0.64 -0.55 8.60 7.64 4p2pA1 GLU 81 HA 0.01 0.17 0.84 -0.75 4.29 4.56 4p2pA1 GLU 81 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.04 4p2pA1 GLU 81 HB3 0.01 -0.01 0.00 -0.04 1.99 1.95 4p2pA1 GLU 81 HG2 0.01 -0.02 -0.33 -0.04 2.34 1.96 4p2pA1 GLU 81 HG3 0.01 0.02 -0.02 -0.04 2.34 2.30 4p2pA1 ILE 82 H 0.01 0.20 0.15 -0.55 8.25 8.06 4p2pA1 ILE 82 HA 0.10 0.31 0.96 -0.75 4.18 4.79 4p2pA1 ILE 82 HB 0.00 -0.03 0.05 -0.04 1.89 1.87 4p2pA1 ILE 82 HG12 0.06 0.00 -0.30 -0.04 1.49 1.22 4p2pA1 ILE 82 HG13 0.01 0.03 -0.06 -0.04 1.21 1.15 4p2pA1 ILE 82 HG23 0.12 -0.01 -0.11 -0.04 0.93 0.88 4p2pA1 ILE 82 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 4p2pA1 THR 83 H 0.10 0.56 0.34 -0.55 8.28 8.74 4p2pA1 THR 83 HA 0.01 0.17 0.84 -0.75 4.39 4.66 4p2pA1 THR 83 HB 0.02 -0.10 -0.00 -0.04 4.32 4.20 4p2pA1 THR 83 HG23 0.01 0.03 -0.10 -0.04 1.22 1.11 4p2pA1 CYS 84 H -0.01 0.22 0.11 -0.55 8.50 8.27 4p2pA1 CYS 84 HA 0.05 0.10 0.83 -0.75 4.58 4.81 4p2pA1 CYS 84 HB2 -0.06 -0.02 0.11 -0.04 2.97 2.95 4p2pA1 CYS 84 HB3 -0.08 0.08 0.01 -0.04 2.97 2.94 4p2pA1 ASN 85 H 0.08 0.76 0.34 -0.55 8.53 9.17 4p2pA1 ASN 85 HA 0.02 -0.00 0.36 -0.75 4.76 4.39 4p2pA1 ASN 85 HB2 0.06 0.02 -0.15 -0.04 2.88 2.77 4p2pA1 ASN 85 HB3 0.07 -0.03 0.10 -0.04 2.79 2.88 4p2pA1 ASN 85 HD21 0.03 0.04 -0.04 -0.04 7.03 7.01 4p2pA1 ASN 85 HD22 0.03 0.02 -0.07 -0.04 7.74 7.68 4p2pA1 SER 86 H 0.01 0.13 0.19 -0.55 8.46 8.24 4p2pA1 SER 86 HA 0.00 0.20 0.53 -0.75 4.49 4.47 4p2pA1 SER 86 HB2 0.00 0.03 0.15 -0.04 3.95 4.09 4p2pA1 SER 86 HB3 0.00 0.03 0.13 -0.04 3.93 4.05 4p2pA1 LYS 87 H 0.02 -0.03 -0.31 -0.55 8.42 7.55 4p2pA1 LYS 87 HA 0.02 0.18 0.58 -0.75 4.32 4.35 4p2pA1 LYS 87 HB2 0.03 -0.07 0.02 -0.04 1.87 1.80 4p2pA1 LYS 87 HB3 0.03 0.01 0.06 -0.04 1.79 1.84 4p2pA1 LYS 87 HG2 0.02 0.03 0.01 -0.04 1.46 1.48 4p2pA1 LYS 87 HG3 0.01 -0.00 -0.14 -0.04 1.46 1.29 4p2pA1 LYS 87 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.60 4p2pA1 LYS 87 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 4p2pA1 LYS 87 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 4p2pA1 LYS 87 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 4p2pA1 ASN 88 H 0.03 0.22 -0.42 -0.55 8.53 7.82 4p2pA1 ASN 88 HA 0.07 -0.01 0.42 -0.75 4.76 4.49 4p2pA1 ASN 88 HB2 0.03 0.16 -0.01 -0.04 2.88 3.03 4p2pA1 ASN 88 HB3 0.07 -0.08 -0.12 -0.04 2.79 2.61 4p2pA1 ASN 88 HD21 0.08 0.17 0.15 -0.04 7.03 7.40 4p2pA1 ASN 88 HD22 -0.01 0.07 -0.03 -0.04 7.74 7.74 4p2pA1 ASN 89 H 0.06 0.03 0.17 -0.55 8.53 8.24 4p2pA1 ASN 89 HA 0.02 0.25 0.48 -0.75 4.76 4.76 4p2pA1 ASN 89 HB2 0.01 -0.01 0.19 -0.04 2.88 3.03 4p2pA1 ASN 89 HB3 0.02 0.13 0.13 -0.04 2.79 3.03 4p2pA1 ASN 89 HD21 0.04 0.04 0.06 -0.04 7.03 7.12 4p2pA1 ASN 89 HD22 0.03 0.11 0.08 -0.04 7.74 7.92 4p2pA1 ALA 90 H 0.02 0.21 0.13 -0.55 8.40 8.21 4p2pA1 ALA 90 HA 0.04 0.14 0.36 -0.75 4.34 4.13 4p2pA1 ALA 90 HB3 0.01 0.03 0.07 -0.04 1.41 1.49 4p2pA1 CYS 91 H 0.01 0.08 -0.20 -0.55 8.50 7.84 4p2pA1 CYS 91 HA 0.07 0.15 0.45 -0.75 4.58 4.50 4p2pA1 CYS 91 HB2 -0.00 -0.05 0.05 -0.04 2.97 2.93 4p2pA1 CYS 91 HB3 -0.05 0.07 -0.02 -0.04 2.97 2.93 4p2pA1 GLU 92 H 0.10 0.03 -0.16 -0.55 8.60 8.02 4p2pA1 GLU 92 HA 0.18 0.08 0.30 -0.75 4.29 4.10 4p2pA1 GLU 92 HB2 0.09 0.07 0.12 -0.04 2.09 2.33 4p2pA1 GLU 92 HB3 0.18 -0.03 0.01 -0.04 1.99 2.10 4p2pA1 GLU 92 HG2 0.15 0.17 -0.03 -0.04 2.34 2.59 4p2pA1 GLU 92 HG3 0.10 -0.10 0.07 -0.04 2.34 2.37 4p2pA1 ALA 93 H 0.06 0.82 -0.22 -0.55 8.40 8.51 4p2pA1 ALA 93 HA -0.05 0.01 0.36 -0.75 4.34 3.91 4p2pA1 ALA 93 HB3 0.02 0.06 -0.06 -0.04 1.41 1.39 4p2pA1 PHE 94 H 0.17 0.41 -0.33 -0.55 8.34 8.03 4p2pA1 PHE 94 HA -0.07 -0.01 0.34 -0.75 4.62 4.12 4p2pA1 PHE 94 HB2 -0.02 0.10 0.16 -0.04 3.15 3.35 4p2pA1 PHE 94 HB3 -0.01 0.10 0.16 -0.04 3.06 3.27 4p2pA1 PHE 94 HD2 -0.08 -0.00 -0.19 -0.04 7.28 6.97 4p2pA1 PHE 94 HE2 -0.06 0.07 -0.02 -0.04 7.38 7.33 4p2pA1 PHE 94 HZ -0.04 0.00 -0.04 -0.04 7.32 7.20 4p2pA1 ILE 95 H 0.12 0.47 0.01 -0.55 8.25 8.29 4p2pA1 ILE 95 HA -0.17 -0.00 0.44 -0.75 4.18 3.69 4p2pA1 ILE 95 HB 0.06 0.03 0.07 -0.04 1.89 2.01 4p2pA1 ILE 95 HG12 0.05 0.17 0.02 -0.04 1.49 1.69 4p2pA1 ILE 95 HG13 -0.39 0.00 0.01 -0.04 1.21 0.80 4p2pA1 ILE 95 HG23 -0.23 0.02 -0.06 -0.04 0.93 0.62 4p2pA1 ILE 95 HD13 -0.55 -0.03 -0.05 -0.04 0.88 0.21 4p2pA1 CYS 96 H -0.23 0.84 -0.17 -0.55 8.50 8.40 4p2pA1 CYS 96 HA -1.27 -0.03 0.24 -0.75 4.58 2.76 4p2pA1 CYS 96 HB2 -0.77 -0.02 0.04 -0.04 2.97 2.18 4p2pA1 CYS 96 HB3 -0.33 0.12 0.12 -0.04 2.97 2.84 4p2pA1 ASN 97 H -0.25 0.58 -0.09 -0.55 8.53 8.23 4p2pA1 ASN 97 HA -0.19 -0.05 0.54 -0.75 4.76 4.30 4p2pA1 ASN 97 HB2 -0.32 0.14 0.09 -0.04 2.88 2.75 4p2pA1 ASN 97 HB3 -0.23 -0.05 -0.03 -0.04 2.79 2.44 4p2pA1 ASN 97 HD21 -0.12 -0.08 -0.01 -0.04 7.03 6.78 4p2pA1 ASN 97 HD22 -0.17 0.45 0.03 -0.04 7.74 8.01 4p2pA1 CYS 98 H -0.20 0.52 -0.14 -0.55 8.50 8.13 4p2pA1 CYS 98 HA -0.10 0.01 0.46 -0.75 4.58 4.21 4p2pA1 CYS 98 HB2 0.12 0.07 0.09 -0.04 2.97 3.21 4p2pA1 CYS 98 HB3 0.05 -0.04 0.02 -0.04 2.97 2.95 4p2pA1 ASP 99 H -0.14 0.58 -0.20 -0.55 8.40 8.10 4p2pA1 ASP 99 HA -0.53 -0.03 0.34 -0.75 4.63 3.66 4p2pA1 ASP 99 HB2 -0.19 0.20 0.14 -0.04 2.71 2.81 4p2pA1 ASP 99 HB3 0.02 -0.07 -0.02 -0.04 2.70 2.58 4p2pA1 ARG 100 H -0.19 0.74 0.07 -0.55 8.46 8.53 4p2pA1 ARG 100 HA -0.10 -0.02 0.26 -0.75 4.34 3.73 4p2pA1 ARG 100 HB2 -0.13 -0.02 0.01 -0.04 1.90 1.72 4p2pA1 ARG 100 HB3 -0.14 0.04 0.14 -0.04 1.80 1.80 4p2pA1 ARG 100 HG2 -0.08 0.02 -0.20 -0.04 1.67 1.36 4p2pA1 ARG 100 HG3 -0.06 -0.05 -0.04 -0.04 1.67 1.47 4p2pA1 ARG 100 HD2 -0.05 -0.08 -0.25 -0.04 3.22 2.80 4p2pA1 ARG 100 HD3 -0.08 -0.04 -0.06 -0.04 3.22 2.99 4p2pA1 ASN 101 H -0.13 0.80 -0.16 -0.55 8.53 8.50 4p2pA1 ASN 101 HA -0.10 -0.04 0.39 -0.75 4.76 4.27 4p2pA1 ASN 101 HB2 -0.10 0.15 0.12 -0.04 2.88 3.01 4p2pA1 ASN 101 HB3 -0.08 -0.07 0.01 -0.04 2.79 2.61 4p2pA1 ASN 101 HD21 -0.11 -0.06 -0.02 -0.04 7.03 6.80 4p2pA1 ASN 101 HD22 -0.11 -0.00 -0.02 -0.04 7.74 7.56 4p2pA1 ALA 102 H -0.18 0.53 -0.21 -0.55 8.40 7.99 4p2pA1 ALA 102 HA -0.31 0.00 0.42 -0.75 4.34 3.70 4p2pA1 ALA 102 HB3 -0.57 0.00 0.05 -0.04 1.41 0.86 4p2pA1 ALA 103 H -0.20 0.62 -0.09 -0.55 8.40 8.18 4p2pA1 ALA 103 HA -0.41 -0.05 0.31 -0.75 4.34 3.43 4p2pA1 ALA 103 HB3 -0.12 0.05 -0.02 -0.04 1.41 1.27 4p2pA1 ILE 104 H -0.11 0.47 -0.06 -0.55 8.25 7.99 4p2pA1 ILE 104 HA -0.04 0.05 0.43 -0.75 4.18 3.88 4p2pA1 ILE 104 HB -0.06 0.05 0.13 -0.04 1.89 1.97 4p2pA1 ILE 104 HG12 -0.03 -0.00 0.07 -0.04 1.49 1.48 4p2pA1 ILE 104 HG13 -0.06 0.07 0.09 -0.04 1.21 1.27 4p2pA1 ILE 104 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.81 4p2pA1 ILE 104 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 4p2pA1 CYS 105 H -0.10 0.47 -0.24 -0.55 8.50 8.08 4p2pA1 CYS 105 HA 0.01 -0.06 0.32 -0.75 4.58 4.10 4p2pA1 CYS 105 HB2 -0.05 0.19 0.21 -0.04 2.97 3.27 4p2pA1 CYS 105 HB3 -0.05 0.10 0.25 -0.04 2.97 3.23 4p2pA1 PHE 106 H -0.03 0.70 -0.02 -0.55 8.34 8.44 4p2pA1 PHE 106 HA -0.09 -0.11 0.30 -0.75 4.62 3.97 4p2pA1 PHE 106 HB2 -0.31 0.15 0.07 -0.04 3.15 3.02 4p2pA1 PHE 106 HB3 -0.49 -0.06 -0.05 -0.04 3.06 2.42 4p2pA1 PHE 106 HD2 -0.64 -0.05 -0.07 -0.04 7.28 6.49 4p2pA1 PHE 106 HE2 -0.27 -0.09 -0.15 -0.04 7.38 6.83 4p2pA1 PHE 106 HZ -0.04 -0.03 -0.09 -0.04 7.32 7.12 4p2pA1 SER 107 H 0.04 0.47 -0.42 -0.55 8.46 8.01 4p2pA1 SER 107 HA 0.06 -0.02 0.42 -0.75 4.49 4.20 4p2pA1 SER 107 HB2 0.02 -0.05 0.07 -0.04 3.95 3.96 4p2pA1 SER 107 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 4p2pA1 LYS 108 H 0.03 0.46 0.05 -0.55 8.42 8.41 4p2pA1 LYS 108 HA 0.03 0.02 0.42 -0.75 4.32 4.04 4p2pA1 LYS 108 HB2 0.03 0.09 0.04 -0.04 1.87 1.99 4p2pA1 LYS 108 HB3 0.02 -0.10 0.11 -0.04 1.79 1.79 4p2pA1 LYS 108 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 4p2pA1 LYS 108 HG3 0.01 0.05 0.05 -0.04 1.46 1.54 4p2pA1 LYS 108 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 4p2pA1 LYS 108 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 4p2pA1 LYS 108 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 4p2pA1 LYS 108 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 4p2pA1 ALA 109 H 0.07 0.39 -0.52 -0.55 8.40 7.79 4p2pA1 ALA 109 HA 0.05 0.14 0.88 -0.75 4.34 4.66 4p2pA1 ALA 109 HB3 0.06 -0.04 -0.11 -0.04 1.41 1.28 4p2pA1 PRO 110 HA 0.08 0.13 0.52 -0.51 4.44 4.66 4p2pA1 PRO 110 HB2 0.06 -0.06 -0.05 -0.04 2.28 2.19 4p2pA1 PRO 110 HB3 0.05 0.07 0.09 -0.04 2.02 2.19 4p2pA1 PRO 110 HG2 0.05 -0.07 0.12 -0.04 2.03 2.09 4p2pA1 PRO 110 HG3 0.04 0.10 0.11 -0.04 2.03 2.24 4p2pA1 PRO 110 HD2 0.05 -0.11 0.22 -0.04 3.68 3.80 4p2pA1 PRO 110 HD3 0.04 0.29 0.28 -0.04 3.65 4.23 4p2pA1 TYR 111 H 0.18 0.21 0.21 -0.55 8.29 8.33 4p2pA1 TYR 111 HA -0.03 0.07 0.63 -0.75 4.56 4.48 4p2pA1 TYR 111 HB2 -0.03 0.14 0.08 -0.04 3.06 3.20 4p2pA1 TYR 111 HB3 -0.01 -0.03 0.12 -0.04 2.98 3.02 4p2pA1 TYR 111 HD2 -0.11 -0.04 -0.22 -0.04 7.15 6.73 4p2pA1 TYR 111 HE2 -0.31 0.04 -0.15 -0.04 6.85 6.39 4p2pA1 ASN 112 H -0.10 0.17 0.10 -0.55 8.53 8.15 4p2pA1 ASN 112 HA -0.01 0.19 0.88 -0.75 4.76 5.06 4p2pA1 ASN 112 HB2 -0.10 -0.04 0.16 -0.04 2.88 2.85 4p2pA1 ASN 112 HB3 -0.31 -0.01 0.06 -0.04 2.79 2.48 4p2pA1 ASN 112 HD21 0.10 0.07 -0.10 -0.04 7.03 7.05 4p2pA1 ASN 112 HD22 0.26 -0.07 0.00 -0.04 7.74 7.89 4p2pA1 LYS 113 H 0.06 0.25 0.15 -0.55 8.42 8.33 4p2pA1 LYS 113 HA 0.14 0.12 0.31 -0.75 4.32 4.13 4p2pA1 LYS 113 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 4p2pA1 LYS 113 HB3 0.06 0.07 0.08 -0.04 1.79 1.95 4p2pA1 LYS 113 HG2 0.27 0.02 0.04 -0.04 1.46 1.74 4p2pA1 LYS 113 HG3 0.10 -0.01 0.11 -0.04 1.46 1.62 4p2pA1 LYS 113 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 4p2pA1 LYS 113 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 4p2pA1 LYS 113 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 4p2pA1 LYS 113 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 4p2pA1 GLU 114 H -0.19 -0.03 -0.41 -0.55 8.60 7.43 4p2pA1 GLU 114 HA -0.14 0.11 0.35 -0.75 4.29 3.85 4p2pA1 GLU 114 HB2 -0.60 -0.01 -0.01 -0.04 2.09 1.42 4p2pA1 GLU 114 HB3 -0.21 0.05 0.05 -0.04 1.99 1.84 4p2pA1 GLU 114 HG2 -0.16 0.05 0.03 -0.04 2.34 2.22 4p2pA1 GLU 114 HG3 -0.14 -0.03 0.05 -0.04 2.34 2.17 4p2pA1 HIS 115 H -0.51 0.17 -0.19 -0.55 8.41 7.34 4p2pA1 HIS 115 HA -0.29 0.11 0.38 -0.75 4.63 4.07 4p2pA1 HIS 115 HB2 -0.90 0.04 0.10 -0.04 3.26 2.46 4p2pA1 HIS 115 HB3 -0.66 -0.19 0.19 -0.04 3.20 2.50 4p2pA1 HIS 115 HD2 -0.18 0.09 -0.14 -0.04 6.97 6.69 4p2pA1 HIS 115 HE1 -0.04 0.05 0.00 -0.04 7.75 7.72 4p2pA1 LYS 116 H -0.19 0.40 -0.48 -0.55 8.42 7.60 4p2pA1 LYS 116 HA -0.15 0.03 0.57 -0.75 4.32 4.01 4p2pA1 LYS 116 HB2 0.09 -0.09 0.11 -0.04 1.87 1.94 4p2pA1 LYS 116 HB3 0.00 0.04 0.12 -0.04 1.79 1.92 4p2pA1 LYS 116 HG2 0.02 -0.08 -0.01 -0.04 1.46 1.35 4p2pA1 LYS 116 HG3 0.04 0.15 0.21 -0.04 1.46 1.82 4p2pA1 LYS 116 HD2 0.05 0.18 0.08 -0.04 1.69 1.96 4p2pA1 LYS 116 HD3 0.21 0.06 0.08 -0.04 1.68 1.99 4p2pA1 LYS 116 HE2 0.07 -0.04 0.03 -0.04 2.99 3.01 4p2pA1 LYS 116 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.93 4p2pA1 ASN 117 H -0.03 0.80 0.37 -0.55 8.53 9.13 4p2pA1 ASN 117 HA -0.02 -0.02 0.40 -0.75 4.76 4.37 4p2pA1 ASN 117 HB2 -0.01 0.10 0.05 -0.04 2.88 2.97 4p2pA1 ASN 117 HB3 -0.01 -0.08 0.13 -0.04 2.79 2.80 4p2pA1 ASN 117 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 4p2pA1 ASN 117 HD22 -0.00 -0.03 0.10 -0.04 7.74 7.77 4p2pA1 LEU 118 H -0.04 0.07 -0.07 -0.55 8.37 7.78 4p2pA1 LEU 118 HA 0.03 0.14 0.47 -0.75 4.35 4.24 4p2pA1 LEU 118 HB2 -0.07 0.13 -0.03 -0.04 1.64 1.63 4p2pA1 LEU 118 HB3 -0.00 -0.02 -0.17 -0.04 1.64 1.41 4p2pA1 LEU 118 HG 0.16 -0.09 -0.19 -0.04 1.64 1.49 4p2pA1 LEU 118 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 4p2pA1 LEU 118 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.66 4p2pA1 ASP 119 H 0.20 0.18 0.03 -0.55 8.40 8.27 4p2pA1 ASP 119 HA -0.01 0.19 0.60 -0.75 4.63 4.65 4p2pA1 ASP 119 HB2 0.03 0.11 0.09 -0.04 2.71 2.90 4p2pA1 ASP 119 HB3 -0.14 -0.02 0.20 -0.04 2.70 2.70 4p2pA1 THR 120 H -0.02 0.55 -0.13 -0.55 8.28 8.13 4p2pA1 THR 120 HA -0.02 -0.01 0.24 -0.75 4.39 3.84 4p2pA1 THR 120 HB -0.06 0.06 0.01 -0.04 4.32 4.28 4p2pA1 THR 120 HG23 -0.03 0.09 -0.03 -0.04 1.22 1.21 4p2pA1 LYS 121 H -0.08 0.08 -0.37 -0.55 8.42 7.50 4p2pA1 LYS 121 HA -0.07 0.13 0.33 -0.75 4.32 3.95 4p2pA1 LYS 121 HB2 -0.06 -0.04 0.05 -0.04 1.87 1.77 4p2pA1 LYS 121 HB3 -0.07 0.03 0.02 -0.04 1.79 1.72 4p2pA1 LYS 121 HG2 -0.04 0.01 0.03 -0.04 1.46 1.42 4p2pA1 LYS 121 HG3 -0.05 0.05 0.01 -0.04 1.46 1.43 4p2pA1 LYS 121 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.60 4p2pA1 LYS 121 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 4p2pA1 LYS 121 HE2 -0.04 -0.04 -0.13 -0.04 2.99 2.74 4p2pA1 LYS 121 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 4p2pA1 LYS 122 H -0.23 0.46 -0.47 -0.55 8.42 7.62 4p2pA1 LYS 122 HA -0.22 0.17 0.82 -0.75 4.32 4.34 4p2pA1 LYS 122 HB2 -0.36 -0.11 -0.03 -0.04 1.87 1.33 4p2pA1 LYS 122 HB3 -1.14 0.04 0.05 -0.04 1.79 0.70 4p2pA1 LYS 122 HG2 -0.64 -0.01 -0.05 -0.04 1.46 0.72 4p2pA1 LYS 122 HG3 -0.28 0.02 0.03 -0.04 1.46 1.20 4p2pA1 LYS 122 HD2 -0.15 0.01 -0.04 -0.04 1.69 1.47 4p2pA1 LYS 122 HD3 -0.22 -0.04 -0.04 -0.04 1.68 1.34 4p2pA1 LYS 122 HE2 -0.12 0.00 -0.01 -0.04 2.99 2.82 4p2pA1 LYS 122 HE3 -0.07 -0.00 -0.01 -0.04 2.99 2.86 4p2pA1 TYR 123 H -0.23 0.34 0.06 -0.55 8.29 7.91 4p2pA1 TYR 123 HA -0.02 0.28 1.05 -0.75 4.56 5.12 4p2pA1 TYR 123 HB2 -0.04 -0.04 -0.09 -0.04 3.06 2.86 4p2pA1 TYR 123 HB3 -0.03 0.00 0.12 -0.04 2.98 3.03 4p2pA1 TYR 123 HD2 -0.02 -0.02 -0.07 -0.04 7.15 7.00 4p2pA1 TYR 123 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.78 4p2pA1 CYS 124 H -0.03 0.40 -0.20 -0.55 8.50 8.13 4p2pA1 CYS 124 HA 0.02 0.21 0.64 -0.75 4.58 4.69 4p2pA1 CYS 124 HB2 -0.06 0.12 0.03 -0.04 2.97 3.02 4p2pA1 CYS 124 HB3 -0.08 0.23 -0.01 -0.04 2.97 3.07