============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 1 0.840 7.637 24.421 23.826 -99.200 -91.000 TRP 13 1.040 4.811 27.784 26.046 -99.200 -91.000 TRP6 13 1.020 5.644 29.964 26.357 -99.200 -91.000 TYR 19 0.840 8.705 33.218 17.414 -99.200 -91.000 TYR 28 0.840 5.020 37.682 17.123 -99.200 -91.000 HIS 32 0.900 -7.427 38.269 22.909 -99.200 -91.000 PHE 64 1.000 -39.995 21.937 30.461 -99.200 -91.000 PHE 66 1.000 -37.171 26.569 25.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4aahB1 TYR 1 HA -0.14 -0.14 0.22 -0.75 4.56 3.75 4aahB1 TYR 1 HB2 -0.24 0.12 -0.11 -0.04 3.06 2.80 4aahB1 TYR 1 HB3 -0.14 -0.02 0.09 -0.04 2.98 2.87 4aahB1 TYR 1 HD2 -0.17 -0.04 0.02 -0.04 7.15 6.92 4aahB1 TYR 1 HE2 -0.03 0.08 -0.01 -0.04 6.85 6.85 4aahB1 ASP 2 H -0.03 0.02 0.14 -0.55 8.40 7.98 4aahB1 ASP 2 HA -0.21 0.27 0.88 -0.75 4.63 4.81 4aahB1 ASP 2 HB2 -0.08 0.04 0.14 -0.04 2.71 2.77 4aahB1 ASP 2 HB3 -0.06 0.08 -0.03 -0.04 2.70 2.65 4aahB1 GLY 3 H -0.15 0.08 0.02 -0.55 8.43 7.83 4aahB1 GLY 3 HA2 0.01 0.10 0.24 -0.51 4.01 3.86 4aahB1 GLY 3 HA3 -0.11 0.15 0.44 -0.51 4.01 3.98 4aahB1 GLN 4 H -0.03 0.01 -0.34 -0.55 8.47 7.57 4aahB1 GLN 4 HA 0.01 0.22 0.70 -0.75 4.36 4.54 4aahB1 GLN 4 HB2 -0.01 -0.01 -0.03 -0.04 2.15 2.06 4aahB1 GLN 4 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 4aahB1 GLN 4 HG2 -0.03 0.03 -0.12 -0.04 2.40 2.23 4aahB1 GLN 4 HG3 -0.02 -0.00 -0.02 -0.04 2.39 2.31 4aahB1 GLN 4 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.87 4aahB1 GLN 4 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 4aahB1 ASN 5 H 0.03 0.08 -0.18 -0.55 8.53 7.92 4aahB1 ASN 5 HA 0.02 0.13 0.80 -0.75 4.76 4.96 4aahB1 ASN 5 HB2 0.01 -0.01 -0.04 -0.04 2.88 2.80 4aahB1 ASN 5 HB3 0.01 -0.03 0.11 -0.04 2.79 2.85 4aahB1 ASN 5 HD21 0.01 0.00 -0.14 -0.04 7.03 6.86 4aahB1 ASN 5 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 4aahB1 CYS 6 H 0.02 0.23 0.05 -0.55 8.50 8.26 4aahB1 CYS 6 HA 0.05 0.18 1.06 -0.75 4.58 5.11 4aahB1 CYS 6 HB2 0.03 -0.03 -0.01 -0.04 2.97 2.92 4aahB1 CYS 6 HB3 0.04 0.20 -0.17 -0.04 2.97 3.00 4aahB1 LYS 7 H 0.05 0.30 0.28 -0.55 8.42 8.49 4aahB1 LYS 7 HA 0.03 -0.01 0.32 -0.75 4.32 3.90 4aahB1 LYS 7 HB2 0.06 0.03 0.17 -0.04 1.87 2.08 4aahB1 LYS 7 HB3 0.04 -0.03 -0.13 -0.04 1.79 1.62 4aahB1 LYS 7 HG2 0.04 -0.03 0.05 -0.04 1.46 1.48 4aahB1 LYS 7 HG3 0.06 0.09 0.09 -0.04 1.46 1.66 4aahB1 LYS 7 HD2 0.09 0.00 0.01 -0.04 1.69 1.76 4aahB1 LYS 7 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.66 4aahB1 LYS 7 HE2 0.05 -0.01 0.01 -0.04 2.99 2.99 4aahB1 LYS 7 HE3 0.08 0.01 0.01 -0.04 2.99 3.05 4aahB1 GLU 8 H 0.04 0.38 -0.01 -0.55 8.60 8.47 4aahB1 GLU 8 HA 0.02 0.16 0.51 -0.75 4.29 4.24 4aahB1 GLU 8 HB2 0.02 0.11 0.04 -0.04 2.09 2.23 4aahB1 GLU 8 HB3 0.02 0.03 0.12 -0.04 1.99 2.12 4aahB1 GLU 8 HG2 0.03 -0.03 -0.17 -0.04 2.34 2.14 4aahB1 GLU 8 HG3 0.04 -0.05 -0.07 -0.04 2.34 2.22 4aahB1 PRO 9 HA 0.03 0.02 0.45 -0.51 4.44 4.43 4aahB1 PRO 9 HB2 0.02 0.03 0.04 -0.04 2.28 2.33 4aahB1 PRO 9 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 4aahB1 PRO 9 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 4aahB1 PRO 9 HG3 0.02 0.07 0.06 -0.04 2.03 2.13 4aahB1 PRO 9 HD2 0.02 0.11 0.18 -0.04 3.68 3.94 4aahB1 PRO 9 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 4aahB1 GLY 10 H 0.03 0.14 0.15 -0.55 8.43 8.21 4aahB1 GLY 10 HA2 0.04 0.01 0.31 -0.51 4.01 3.86 4aahB1 GLY 10 HA3 0.03 0.11 0.43 -0.51 4.01 4.07 4aahB1 ASN 11 H 0.05 0.42 -0.38 -0.55 8.53 8.07 4aahB1 ASN 11 HA 0.09 0.06 0.65 -0.75 4.76 4.81 4aahB1 ASN 11 HB2 0.05 0.10 -0.21 -0.04 2.88 2.78 4aahB1 ASN 11 HB3 0.06 -0.05 0.04 -0.04 2.79 2.79 4aahB1 ASN 11 HD21 0.06 -0.00 -0.01 -0.04 7.03 7.04 4aahB1 ASN 11 HD22 0.04 0.02 -0.03 -0.04 7.74 7.73 4aahB1 CYS 12 H 0.14 0.16 -0.02 -0.55 8.50 8.23 4aahB1 CYS 12 HA 0.09 0.20 0.85 -0.75 4.58 4.97 4aahB1 CYS 12 HB2 0.13 0.00 -0.06 -0.04 2.97 3.00 4aahB1 CYS 12 HB3 0.09 0.02 -0.22 -0.04 2.97 2.82 4aahB1 TRP 13 H 0.29 -0.03 -0.07 -0.55 7.97 7.61 4aahB1 TRP 13 HA -0.00 0.06 0.45 -0.75 4.62 4.36 4aahB1 TRP 13 HB2 -0.01 -0.02 0.08 -0.04 3.23 3.24 4aahB1 TRP 13 HB3 -0.05 -0.00 0.02 -0.04 3.23 3.15 4aahB1 TRP 13 HD1 -0.06 -0.02 0.02 -0.04 7.22 7.13 4aahB1 TRP 13 HE1 -0.20 -0.00 -0.02 -0.04 10.20 9.94 4aahB1 TRP 13 HE3 -0.09 -0.02 -0.29 -0.04 7.59 7.15 4aahB1 TRP 13 HZ2 -0.14 -0.01 -0.09 -0.04 7.44 7.15 4aahB1 TRP 13 HZ3 -0.06 0.08 -0.00 -0.04 7.13 7.11 4aahB1 TRP 13 HH2 -0.05 0.08 -0.06 -0.04 7.19 7.12 4aahB1 GLU 14 H -2.34 0.27 0.22 -0.55 8.60 6.20 4aahB1 GLU 14 HA -0.80 0.10 0.72 -0.75 4.29 3.55 4aahB1 GLU 14 HB2 -0.61 -0.02 -0.05 -0.04 2.09 1.37 4aahB1 GLU 14 HB3 -0.39 0.06 0.05 -0.04 1.99 1.67 4aahB1 GLU 14 HG2 -0.15 0.14 -0.13 -0.04 2.34 2.15 4aahB1 GLU 14 HG3 -0.09 0.06 -0.24 -0.04 2.34 2.02 4aahB1 ASN 15 H -0.72 0.09 0.14 -0.55 8.53 7.49 4aahB1 ASN 15 HA -0.59 0.02 0.46 -0.75 4.76 3.90 4aahB1 ASN 15 HB2 0.04 0.24 -0.04 -0.04 2.88 3.08 4aahB1 ASN 15 HB3 0.04 -0.01 0.09 -0.04 2.79 2.87 4aahB1 ASN 15 HD21 -0.03 -0.12 -0.09 -0.04 7.03 6.75 4aahB1 ASN 15 HD22 0.01 0.17 -0.26 -0.04 7.74 7.61 4aahB1 LYS 16 H -0.12 0.07 0.17 -0.55 8.42 7.99 4aahB1 LYS 16 HA -0.03 0.19 0.54 -0.75 4.32 4.26 4aahB1 LYS 16 HB2 -0.24 -0.08 0.10 -0.04 1.87 1.61 4aahB1 LYS 16 HB3 0.07 0.09 -0.04 -0.04 1.79 1.87 4aahB1 LYS 16 HG2 0.02 0.04 0.06 -0.04 1.46 1.54 4aahB1 LYS 16 HG3 0.01 0.04 0.04 -0.04 1.46 1.52 4aahB1 LYS 16 HD2 -0.24 -0.05 0.04 -0.04 1.69 1.40 4aahB1 LYS 16 HD3 -0.15 -0.01 0.02 -0.04 1.68 1.50 4aahB1 LYS 16 HE2 0.09 0.01 0.02 -0.04 2.99 3.07 4aahB1 LYS 16 HE3 0.27 0.05 0.03 -0.04 2.99 3.30 4aahB1 PRO 17 HA 0.05 -0.02 0.39 -0.51 4.44 4.35 4aahB1 PRO 17 HB2 0.05 0.02 0.09 -0.04 2.28 2.39 4aahB1 PRO 17 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 4aahB1 PRO 17 HG2 0.05 0.02 0.12 -0.04 2.03 2.17 4aahB1 PRO 17 HG3 0.03 0.06 0.11 -0.04 2.03 2.18 4aahB1 PRO 17 HD2 0.07 0.08 0.21 -0.04 3.68 4.00 4aahB1 PRO 17 HD3 0.03 0.26 0.24 -0.04 3.65 4.14 4aahB1 GLY 18 H 0.04 0.13 0.21 -0.55 8.43 8.25 4aahB1 GLY 18 HA2 -0.06 -0.04 0.31 -0.51 4.01 3.71 4aahB1 GLY 18 HA3 -0.15 0.14 0.71 -0.51 4.01 4.20 4aahB1 TYR 19 H 0.21 0.67 0.09 -0.55 8.29 8.71 4aahB1 TYR 19 HA 0.15 0.16 0.98 -0.75 4.56 5.09 4aahB1 TYR 19 HB2 0.05 -0.06 0.09 -0.04 3.06 3.10 4aahB1 TYR 19 HB3 0.12 0.01 0.03 -0.04 2.98 3.09 4aahB1 TYR 19 HD2 0.02 0.04 -0.29 -0.04 7.15 6.88 4aahB1 TYR 19 HE2 -0.05 0.02 -0.08 -0.04 6.85 6.70 4aahB1 PRO 20 HA 0.10 0.02 0.35 -0.51 4.44 4.40 4aahB1 PRO 20 HB2 0.13 0.26 -0.10 -0.04 2.28 2.53 4aahB1 PRO 20 HB3 0.09 0.02 0.13 -0.04 2.02 2.22 4aahB1 PRO 20 HG2 0.30 -0.00 -0.10 -0.04 2.03 2.19 4aahB1 PRO 20 HG3 0.26 -0.03 0.04 -0.04 2.03 2.26 4aahB1 PRO 20 HD2 0.45 0.11 0.24 -0.04 3.68 4.44 4aahB1 PRO 20 HD3 0.14 0.16 0.19 -0.04 3.65 4.10 4aahB1 GLU 21 H 0.11 0.09 0.20 -0.55 8.60 8.45 4aahB1 GLU 21 HA 0.24 0.13 0.59 -0.75 4.29 4.49 4aahB1 GLU 21 HB2 0.08 0.00 0.14 -0.04 2.09 2.27 4aahB1 GLU 21 HB3 0.10 0.01 -0.05 -0.04 1.99 2.01 4aahB1 GLU 21 HG2 0.15 0.00 0.05 -0.04 2.34 2.49 4aahB1 GLU 21 HG3 0.06 0.00 0.08 -0.04 2.34 2.44 4aahB1 LYS 22 H 0.11 0.07 0.09 -0.55 8.42 8.13 4aahB1 LYS 22 HA 0.05 0.15 0.73 -0.75 4.32 4.49 4aahB1 LYS 22 HB2 0.05 -0.01 0.08 -0.04 1.87 1.95 4aahB1 LYS 22 HB3 0.03 -0.00 -0.04 -0.04 1.79 1.74 4aahB1 LYS 22 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 4aahB1 LYS 22 HG3 0.05 0.02 -0.09 -0.04 1.46 1.40 4aahB1 LYS 22 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 4aahB1 LYS 22 HD3 0.01 -0.05 0.00 -0.04 1.68 1.61 4aahB1 LYS 22 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 4aahB1 LYS 22 HE3 0.02 0.02 -0.02 -0.04 2.99 2.98 4aahB1 ILE 23 H 0.02 0.15 0.05 -0.55 8.25 7.93 4aahB1 ILE 23 HA 0.11 0.09 0.47 -0.75 4.18 4.09 4aahB1 ILE 23 HB -0.00 0.00 0.09 -0.04 1.89 1.94 4aahB1 ILE 23 HG12 0.05 0.05 -0.04 -0.04 1.49 1.51 4aahB1 ILE 23 HG13 0.15 0.03 -0.15 -0.04 1.21 1.20 4aahB1 ILE 23 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.82 4aahB1 ILE 23 HD13 0.19 0.02 -0.21 -0.04 0.88 0.84 4aahB1 ALA 24 H 0.01 0.05 -0.03 -0.55 8.40 7.88 4aahB1 ALA 24 HA -0.00 -0.02 0.41 -0.75 4.34 3.97 4aahB1 ALA 24 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 4aahB1 GLY 25 H -0.01 0.12 0.20 -0.55 8.43 8.20 4aahB1 GLY 25 HA2 -0.01 0.01 0.38 -0.51 4.01 3.89 4aahB1 GLY 25 HA3 -0.00 0.11 0.52 -0.51 4.01 4.12 4aahB1 SER 26 H 0.00 0.31 -0.46 -0.55 8.46 7.76 4aahB1 SER 26 HA -0.05 0.19 0.73 -0.75 4.49 4.61 4aahB1 SER 26 HB2 -0.05 -0.03 0.17 -0.04 3.95 4.00 4aahB1 SER 26 HB3 0.02 0.18 0.03 -0.04 3.93 4.11 4aahB1 LYS 27 H -0.22 0.19 0.17 -0.55 8.42 8.01 4aahB1 LYS 27 HA -0.11 0.13 0.48 -0.75 4.32 4.07 4aahB1 LYS 27 HB2 -0.23 0.04 0.14 -0.04 1.87 1.78 4aahB1 LYS 27 HB3 -0.19 0.02 0.14 -0.04 1.79 1.71 4aahB1 LYS 27 HG2 -0.48 -0.05 0.12 -0.04 1.46 1.01 4aahB1 LYS 27 HG3 -1.36 0.04 -0.15 -0.04 1.46 -0.05 4aahB1 LYS 27 HD2 -0.25 0.00 0.02 -0.04 1.69 1.43 4aahB1 LYS 27 HD3 -0.24 0.00 0.04 -0.04 1.68 1.44 4aahB1 LYS 27 HE2 -0.36 0.04 0.02 -0.04 2.99 2.65 4aahB1 LYS 27 HE3 -0.70 -0.00 -0.03 -0.04 2.99 2.22 4aahB1 TYR 28 H -0.08 0.02 -0.52 -0.55 8.29 7.17 4aahB1 TYR 28 HA 0.02 0.27 0.83 -0.75 4.56 4.92 4aahB1 TYR 28 HB2 0.05 -0.02 -0.01 -0.04 3.06 3.05 4aahB1 TYR 28 HB3 0.04 -0.00 0.12 -0.04 2.98 3.11 4aahB1 TYR 28 HD2 0.10 0.06 -0.03 -0.04 7.15 7.23 4aahB1 TYR 28 HE2 0.08 0.04 -0.02 -0.04 6.85 6.92 4aahB1 ASP 29 H 0.02 0.35 -0.34 -0.55 8.40 7.88 4aahB1 ASP 29 HA -0.01 -0.00 0.40 -0.75 4.63 4.26 4aahB1 ASP 29 HB2 -0.00 0.05 0.16 -0.04 2.71 2.88 4aahB1 ASP 29 HB3 -0.02 0.18 0.14 -0.04 2.70 2.96 4aahB1 PRO 30 HA -0.15 0.17 0.41 -0.51 4.44 4.36 4aahB1 PRO 30 HB2 -1.45 -0.07 -0.03 -0.04 2.28 0.69 4aahB1 PRO 30 HB3 -0.37 0.10 0.11 -0.04 2.02 1.81 4aahB1 PRO 30 HG2 -0.28 -0.11 0.08 -0.04 2.03 1.68 4aahB1 PRO 30 HG3 -0.21 0.07 0.08 -0.04 2.03 1.93 4aahB1 PRO 30 HD2 -0.07 -0.03 0.18 -0.04 3.68 3.72 4aahB1 PRO 30 HD3 -0.06 0.31 0.23 -0.04 3.65 4.09 4aahB1 LYS 31 H -0.13 0.03 -0.24 -0.55 8.42 7.53 4aahB1 LYS 31 HA -0.04 -0.02 0.22 -0.75 4.32 3.72 4aahB1 LYS 31 HB2 -0.03 0.16 -0.14 -0.04 1.87 1.83 4aahB1 LYS 31 HB3 -0.01 -0.02 0.15 -0.04 1.79 1.87 4aahB1 LYS 31 HG2 -0.03 -0.11 -0.16 -0.04 1.46 1.11 4aahB1 LYS 31 HG3 -0.02 0.11 -0.14 -0.04 1.46 1.36 4aahB1 LYS 31 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 4aahB1 LYS 31 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 4aahB1 LYS 31 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 4aahB1 LYS 31 HE3 -0.02 -0.08 0.02 -0.04 2.99 2.87 4aahB1 HIS 32 H -0.22 -0.07 -0.41 -0.55 8.41 7.16 4aahB1 HIS 32 HA 0.00 0.06 0.24 -0.75 4.63 4.18 4aahB1 HIS 32 HB2 -0.01 -0.04 -0.03 -0.04 3.26 3.14 4aahB1 HIS 32 HB3 -0.01 0.01 -0.12 -0.04 3.20 3.04 4aahB1 HIS 32 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 4aahB1 HIS 32 HE1 -0.00 0.04 0.00 -0.04 7.75 7.75 4aahB1 ASP 33 H 0.10 0.13 0.15 -0.55 8.40 8.23 4aahB1 ASP 33 HA 0.04 0.25 0.80 -0.75 4.63 4.96 4aahB1 ASP 33 HB2 0.03 0.16 0.10 -0.04 2.71 2.96 4aahB1 ASP 33 HB3 0.03 -0.04 0.20 -0.04 2.70 2.85 4aahB1 PRO 34 HA 0.01 0.09 0.38 -0.51 4.44 4.41 4aahB1 PRO 34 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 4aahB1 PRO 34 HB3 0.01 0.07 0.04 -0.04 2.02 2.10 4aahB1 PRO 34 HG2 0.01 0.07 0.09 -0.04 2.03 2.17 4aahB1 PRO 34 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 4aahB1 PRO 34 HD2 0.02 0.07 0.25 -0.04 3.68 3.98 4aahB1 PRO 34 HD3 0.03 0.49 0.39 -0.04 3.65 4.52 4aahB1 VAL 35 H 0.00 0.19 -0.09 -0.55 8.24 7.79 4aahB1 VAL 35 HA -0.00 0.09 0.46 -0.75 4.13 3.92 4aahB1 VAL 35 HB 0.00 0.03 0.01 -0.04 2.12 2.13 4aahB1 VAL 35 HG13 -0.00 0.02 0.02 -0.04 0.97 0.97 4aahB1 VAL 35 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 4aahB1 GLU 36 H -0.00 0.13 -0.38 -0.55 8.60 7.80 4aahB1 GLU 36 HA -0.01 0.07 0.45 -0.75 4.29 4.04 4aahB1 GLU 36 HB2 0.00 -0.08 0.15 -0.04 2.09 2.12 4aahB1 GLU 36 HB3 -0.02 0.08 0.07 -0.04 1.99 2.07 4aahB1 GLU 36 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 4aahB1 GLU 36 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 4aahB1 LEU 37 H -0.02 0.35 -0.17 -0.55 8.37 7.98 4aahB1 LEU 37 HA -0.07 0.03 0.42 -0.75 4.35 3.98 4aahB1 LEU 37 HB2 -0.02 0.23 0.19 -0.04 1.64 1.99 4aahB1 LEU 37 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.51 4aahB1 LEU 37 HG -0.03 0.06 -0.21 -0.04 1.64 1.42 4aahB1 LEU 37 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 4aahB1 LEU 37 HD23 -0.21 -0.02 -0.03 -0.04 0.89 0.59 4aahB1 ASN 38 H -0.02 0.33 -0.32 -0.55 8.53 7.97 4aahB1 ASN 38 HA -0.02 0.07 0.67 -0.75 4.76 4.73 4aahB1 ASN 38 HB2 -0.01 0.09 0.12 -0.04 2.88 3.04 4aahB1 ASN 38 HB3 -0.01 -0.06 0.09 -0.04 2.79 2.77 4aahB1 ASN 38 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 4aahB1 ASN 38 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 4aahB1 LYS 39 H -0.02 0.37 -0.30 -0.55 8.42 7.92 4aahB1 LYS 39 HA -0.01 0.01 0.38 -0.75 4.32 3.95 4aahB1 LYS 39 HB2 -0.02 0.23 0.18 -0.04 1.87 2.21 4aahB1 LYS 39 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 4aahB1 LYS 39 HG2 -0.01 0.25 0.20 -0.04 1.46 1.85 4aahB1 LYS 39 HG3 -0.01 -0.02 0.17 -0.04 1.46 1.55 4aahB1 LYS 39 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.67 4aahB1 LYS 39 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.64 4aahB1 LYS 39 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 4aahB1 LYS 39 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.87 4aahB1 GLN 40 H -0.02 0.25 -0.22 -0.55 8.47 7.94 4aahB1 GLN 40 HA -0.01 0.06 0.44 -0.75 4.36 4.10 4aahB1 GLN 40 HB2 -0.02 0.07 0.08 -0.04 2.15 2.23 4aahB1 GLN 40 HB3 -0.01 0.00 -0.00 -0.04 2.02 1.97 4aahB1 GLN 40 HG2 -0.01 -0.00 0.04 -0.04 2.40 2.38 4aahB1 GLN 40 HG3 -0.02 0.01 0.05 -0.04 2.39 2.39 4aahB1 GLN 40 HE21 -0.03 0.00 0.02 -0.04 6.97 6.92 4aahB1 GLN 40 HE22 -0.03 0.02 0.03 -0.04 7.69 7.67 4aahB1 GLU 41 H -0.01 0.27 -0.19 -0.55 8.60 8.12 4aahB1 GLU 41 HA -0.01 0.04 0.46 -0.75 4.29 4.03 4aahB1 GLU 41 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.19 4aahB1 GLU 41 HB3 -0.01 0.14 0.17 -0.04 1.99 2.25 4aahB1 GLU 41 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.20 4aahB1 GLU 41 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 4aahB1 GLU 42 H -0.01 0.51 -0.05 -0.55 8.60 8.51 4aahB1 GLU 42 HA -0.01 0.02 0.45 -0.75 4.29 4.00 4aahB1 GLU 42 HB2 -0.01 0.13 0.12 -0.04 2.09 2.29 4aahB1 GLU 42 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.95 4aahB1 GLU 42 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 4aahB1 GLU 42 HG3 -0.01 0.17 -0.03 -0.04 2.34 2.43 4aahB1 SER 43 H -0.01 0.44 -0.26 -0.55 8.46 8.09 4aahB1 SER 43 HA -0.00 -0.00 0.41 -0.75 4.49 4.14 4aahB1 SER 43 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 4aahB1 SER 43 HB3 -0.00 0.15 0.23 -0.04 3.93 4.27 4aahB1 ILE 44 H -0.00 0.47 -0.10 -0.55 8.25 8.07 4aahB1 ILE 44 HA 0.00 -0.00 0.39 -0.75 4.18 3.81 4aahB1 ILE 44 HB -0.00 0.08 0.14 -0.04 1.89 2.07 4aahB1 ILE 44 HG12 0.00 -0.04 0.03 -0.04 1.49 1.44 4aahB1 ILE 44 HG13 -0.00 0.08 0.09 -0.04 1.21 1.34 4aahB1 ILE 44 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 4aahB1 ILE 44 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.80 4aahB1 LYS 45 H -0.00 0.53 -0.24 -0.55 8.42 8.14 4aahB1 LYS 45 HA -0.01 0.00 0.44 -0.75 4.32 4.01 4aahB1 LYS 45 HB2 -0.01 0.04 0.14 -0.04 1.87 2.00 4aahB1 LYS 45 HB3 -0.01 0.12 0.24 -0.04 1.79 2.10 4aahB1 LYS 45 HG2 -0.01 -0.02 -0.11 -0.04 1.46 1.29 4aahB1 LYS 45 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.43 4aahB1 LYS 45 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 4aahB1 LYS 45 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 4aahB1 LYS 45 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 4aahB1 LYS 45 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.94 4aahB1 ALA 46 H -0.01 0.58 -0.05 -0.55 8.40 8.38 4aahB1 ALA 46 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 4aahB1 ALA 46 HB3 -0.01 0.04 0.15 -0.04 1.41 1.56 4aahB1 MET 47 H -0.00 0.59 0.04 -0.55 8.47 8.55 4aahB1 MET 47 HA -0.01 -0.03 0.42 -0.75 4.52 4.15 4aahB1 MET 47 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 4aahB1 MET 47 HB3 0.01 0.10 0.14 -0.04 2.03 2.24 4aahB1 MET 47 HG2 0.01 -0.02 -0.23 -0.04 2.63 2.35 4aahB1 MET 47 HG3 0.03 -0.03 0.04 -0.04 2.56 2.56 4aahB1 MET 47 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.05 4aahB1 ASP 48 H -0.00 0.60 -0.35 -0.55 8.40 8.10 4aahB1 ASP 48 HA 0.00 -0.04 0.51 -0.75 4.63 4.35 4aahB1 ASP 48 HB2 -0.00 0.32 0.28 -0.04 2.71 3.26 4aahB1 ASP 48 HB3 -0.00 -0.09 0.04 -0.04 2.70 2.61 4aahB1 ALA 49 H -0.01 0.60 -0.01 -0.55 8.40 8.43 4aahB1 ALA 49 HA -0.02 -0.02 0.47 -0.75 4.34 4.02 4aahB1 ALA 49 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 4aahB1 ARG 50 H -0.03 0.42 -0.26 -0.55 8.46 8.04 4aahB1 ARG 50 HA -0.08 0.03 0.48 -0.75 4.34 4.01 4aahB1 ARG 50 HB2 -0.05 0.13 0.23 -0.04 1.90 2.17 4aahB1 ARG 50 HB3 -0.13 -0.01 0.06 -0.04 1.80 1.68 4aahB1 ARG 50 HG2 -0.07 -0.02 0.02 -0.04 1.67 1.55 4aahB1 ARG 50 HG3 -0.04 0.08 -0.04 -0.04 1.67 1.62 4aahB1 ARG 50 HD2 -0.09 0.00 0.02 -0.04 3.22 3.11 4aahB1 ARG 50 HD3 -0.07 0.02 0.00 -0.04 3.22 3.13 4aahB1 ASN 51 H -0.03 0.58 -0.02 -0.55 8.53 8.52 4aahB1 ASN 51 HA -0.04 0.02 0.47 -0.75 4.76 4.46 4aahB1 ASN 51 HB2 0.01 0.14 0.16 -0.04 2.88 3.14 4aahB1 ASN 51 HB3 0.04 -0.06 0.09 -0.04 2.79 2.81 4aahB1 ASN 51 HD21 0.05 -0.04 -0.00 -0.04 7.03 7.00 4aahB1 ASN 51 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 4aahB1 ALA 52 H -0.02 0.40 -0.25 -0.55 8.40 7.99 4aahB1 ALA 52 HA -0.01 0.02 0.52 -0.75 4.34 4.12 4aahB1 ALA 52 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 4aahB1 LYS 53 H -0.05 0.44 -0.26 -0.55 8.42 8.00 4aahB1 LYS 53 HA -0.06 -0.03 0.41 -0.75 4.32 3.89 4aahB1 LYS 53 HB2 -0.06 0.35 0.28 -0.04 1.87 2.39 4aahB1 LYS 53 HB3 -0.10 0.07 0.10 -0.04 1.79 1.82 4aahB1 LYS 53 HG2 -0.07 -0.08 0.05 -0.04 1.46 1.32 4aahB1 LYS 53 HG3 -0.05 -0.03 0.06 -0.04 1.46 1.40 4aahB1 LYS 53 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 4aahB1 LYS 53 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.57 4aahB1 LYS 53 HE2 -0.05 -0.13 0.01 -0.04 2.99 2.78 4aahB1 LYS 53 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 4aahB1 ARG 54 H -0.10 0.48 -0.12 -0.55 8.46 8.17 4aahB1 ARG 54 HA -0.24 0.06 0.46 -0.75 4.34 3.87 4aahB1 ARG 54 HB2 -0.15 0.11 0.20 -0.04 1.90 2.03 4aahB1 ARG 54 HB3 -0.04 -0.01 0.08 -0.04 1.80 1.79 4aahB1 ARG 54 HG2 -0.01 -0.11 -0.01 -0.04 1.67 1.50 4aahB1 ARG 54 HG3 -0.45 0.21 0.17 -0.04 1.67 1.56 4aahB1 ARG 54 HD2 -0.74 -0.07 0.27 -0.04 3.22 2.64 4aahB1 ARG 54 HD3 -0.42 0.01 0.15 -0.04 3.22 2.92 4aahB1 ILE 55 H -0.02 0.70 0.00 -0.55 8.25 8.38 4aahB1 ILE 55 HA 0.04 0.06 0.41 -0.75 4.18 3.94 4aahB1 ILE 55 HB 0.12 -0.05 0.10 -0.04 1.89 2.01 4aahB1 ILE 55 HG12 0.02 0.05 0.03 -0.04 1.49 1.55 4aahB1 ILE 55 HG13 0.02 -0.01 -0.56 -0.04 1.21 0.62 4aahB1 ILE 55 HG23 0.11 0.09 0.06 -0.04 0.93 1.15 4aahB1 ILE 55 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 4aahB1 ALA 56 H -0.04 0.52 -0.32 -0.55 8.40 8.01 4aahB1 ALA 56 HA -0.01 0.01 0.60 -0.75 4.34 4.19 4aahB1 ALA 56 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 4aahB1 ASN 57 H -0.08 0.52 -0.11 -0.55 8.53 8.32 4aahB1 ASN 57 HA -0.05 0.02 0.44 -0.75 4.76 4.42 4aahB1 ASN 57 HB2 -0.12 0.19 0.22 -0.04 2.88 3.12 4aahB1 ASN 57 HB3 -0.08 -0.05 0.25 -0.04 2.79 2.87 4aahB1 ASN 57 HD21 -0.06 -0.09 0.07 -0.04 7.03 6.92 4aahB1 ASN 57 HD22 -0.09 0.16 0.14 -0.04 7.74 7.90 4aahB1 ALA 58 H -0.04 0.13 -1.35 -0.55 8.40 6.59 4aahB1 ALA 58 HA -0.02 0.10 0.67 -0.75 4.34 4.33 4aahB1 ALA 58 HB3 -0.02 0.05 -0.14 -0.04 1.41 1.26 4aahB1 LYS 59 H 0.00 0.32 0.18 -0.55 8.42 8.37 4aahB1 LYS 59 HA 0.03 0.09 0.52 -0.75 4.32 4.21 4aahB1 LYS 59 HB2 0.01 0.12 0.26 -0.04 1.87 2.23 4aahB1 LYS 59 HB3 0.01 0.00 0.03 -0.04 1.79 1.79 4aahB1 LYS 59 HG2 0.02 -0.03 0.05 -0.04 1.46 1.45 4aahB1 LYS 59 HG3 0.02 -0.01 0.11 -0.04 1.46 1.54 4aahB1 LYS 59 HD2 0.04 0.09 0.04 -0.04 1.69 1.82 4aahB1 LYS 59 HD3 0.03 -0.04 0.02 -0.04 1.68 1.66 4aahB1 LYS 59 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 4aahB1 LYS 59 HE3 0.03 0.03 0.06 -0.04 2.99 3.07 4aahB1 SER 60 H -0.00 0.07 -0.24 -0.55 8.46 7.74 4aahB1 SER 60 HA 0.00 0.16 0.58 -0.75 4.49 4.48 4aahB1 SER 60 HB2 -0.01 -0.00 -0.02 -0.04 3.95 3.88 4aahB1 SER 60 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 4aahB1 SER 61 H -0.00 -0.03 -0.26 -0.55 8.46 7.62 4aahB1 SER 61 HA 0.00 0.17 0.72 -0.75 4.49 4.62 4aahB1 SER 61 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 4aahB1 SER 61 HB3 -0.01 0.02 0.04 -0.04 3.93 3.93 4aahB1 GLY 62 H 0.02 0.24 -0.01 -0.55 8.43 8.13 4aahB1 GLY 62 HA2 0.03 0.08 0.26 -0.51 4.01 3.87 4aahB1 GLY 62 HA3 0.02 0.15 0.68 -0.51 4.01 4.36 4aahB1 ASN 63 H 0.03 0.06 -0.06 -0.55 8.53 8.02 4aahB1 ASN 63 HA 0.08 0.11 0.83 -0.75 4.76 5.03 4aahB1 ASN 63 HB2 0.03 0.02 -0.10 -0.04 2.88 2.78 4aahB1 ASN 63 HB3 0.02 -0.01 0.08 -0.04 2.79 2.84 4aahB1 ASN 63 HD21 0.04 -0.01 -0.10 -0.04 7.03 6.92 4aahB1 ASN 63 HD22 0.02 -0.03 -0.10 -0.04 7.74 7.59 4aahB1 PHE 64 H 0.21 0.14 0.13 -0.55 8.34 8.27 4aahB1 PHE 64 HA 0.02 0.11 0.48 -0.75 4.62 4.48 4aahB1 PHE 64 HB2 0.02 0.03 0.03 -0.04 3.15 3.19 4aahB1 PHE 64 HB3 0.03 -0.03 0.07 -0.04 3.06 3.09 4aahB1 PHE 64 HD2 0.05 -0.02 -0.34 -0.04 7.28 6.92 4aahB1 PHE 64 HE2 0.12 -0.06 -0.19 -0.04 7.38 7.20 4aahB1 PHE 64 HZ 0.14 -0.02 -0.12 -0.04 7.32 7.28 4aahB1 VAL 65 H -0.60 0.35 0.14 -0.55 8.24 7.59 4aahB1 VAL 65 HA 0.10 0.06 0.74 -0.75 4.13 4.28 4aahB1 VAL 65 HB -0.00 0.05 -0.05 -0.04 2.12 2.08 4aahB1 VAL 65 HG13 -0.12 0.04 0.01 -0.04 0.97 0.86 4aahB1 VAL 65 HG23 -0.02 -0.04 -0.38 -0.04 0.95 0.47 4aahB1 PHE 66 H 0.26 0.11 0.08 -0.55 8.34 8.23 4aahB1 PHE 66 HA -0.05 0.15 0.54 -0.75 4.62 4.51 4aahB1 PHE 66 HB2 0.33 0.02 0.03 -0.04 3.15 3.49 4aahB1 PHE 66 HB3 0.11 -0.03 0.10 -0.04 3.06 3.21 4aahB1 PHE 66 HD2 0.12 -0.00 -0.13 -0.04 7.28 7.23 4aahB1 PHE 66 HE2 0.04 0.00 -0.03 -0.04 7.38 7.35 4aahB1 PHE 66 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.29 4aahB1 ASP 67 H 0.21 0.02 0.01 -0.55 8.40 8.09 4aahB1 ASP 67 HA 0.05 0.11 0.46 -0.75 4.63 4.49 4aahB1 ASP 67 HB2 0.15 -0.04 0.12 -0.04 2.71 2.90 4aahB1 ASP 67 HB3 0.06 -0.01 0.17 -0.04 2.70 2.88 4aahB1 VAL 68 H -0.21 0.76 0.43 -0.55 8.24 8.68 4aahB1 VAL 68 HA -0.10 0.08 0.67 -0.75 4.13 4.03 4aahB1 VAL 68 HB -0.24 0.16 0.01 -0.04 2.12 2.01 4aahB1 VAL 68 HG13 -0.14 -0.04 -0.33 -0.04 0.97 0.41 4aahB1 VAL 68 HG23 -0.16 -0.00 0.00 -0.04 0.95 0.75 4aahB1 LYS 69 H -0.08 0.11 0.03 -0.55 8.42 7.93 4aahB1 LYS 69 HA -0.06 0.06 0.15 -0.75 4.32 3.72 4aahB1 LYS 69 HB2 -0.06 0.51 0.65 -0.04 1.87 2.93 4aahB1 LYS 69 HB3 -0.04 -0.01 -0.18 -0.04 1.79 1.51 4aahB1 LYS 69 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 4aahB1 LYS 69 HG3 -0.04 -0.00 0.06 -0.04 1.46 1.44 4aahB1 LYS 69 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.65 4aahB1 LYS 69 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.58 4aahB1 LYS 69 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 4aahB1 LYS 69 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93