============================================================================= 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. PHE 4 1.000 6.093 -2.375 6.493 -99.200 -91.000 TYR 10 0.840 1.981 3.409 -5.351 -99.200 -91.000 TYR 21 0.840 10.169 12.002 7.558 -99.200 -91.000 PHE 22 1.000 12.361 6.302 0.751 -99.200 -91.000 TYR 23 0.840 15.445 1.012 6.688 -99.200 -91.000 PHE 33 1.000 7.090 8.409 -0.042 -99.200 -91.000 TYR 35 0.840 0.469 9.095 0.259 -99.200 -91.000 PHE 45 1.000 7.048 3.744 8.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6ptiA1 ARG 1 HA -0.16 0.12 0.25 -0.75 4.34 3.79 6ptiA1 ARG 1 HB2 -0.26 0.06 0.08 -0.04 1.90 1.74 6ptiA1 ARG 1 HB3 -0.16 0.05 0.01 -0.04 1.80 1.65 6ptiA1 ARG 1 HG2 -0.10 -0.09 -0.02 -0.04 1.67 1.42 6ptiA1 ARG 1 HG3 -0.15 -0.04 -0.30 -0.04 1.67 1.14 6ptiA1 ARG 1 HD2 -0.07 -0.12 -0.07 -0.04 3.22 2.91 6ptiA1 ARG 1 HD3 -0.26 -0.06 -0.06 -0.04 3.22 2.80 6ptiA1 PRO 2 HA -0.14 0.05 0.53 -0.51 4.44 4.37 6ptiA1 PRO 2 HB2 -1.20 -0.16 -0.00 -0.04 2.28 0.88 6ptiA1 PRO 2 HB3 -0.17 -0.01 0.12 -0.04 2.02 1.92 6ptiA1 PRO 2 HG2 -0.35 0.01 0.04 -0.04 2.03 1.69 6ptiA1 PRO 2 HG3 -0.11 0.05 0.08 -0.04 2.03 2.01 6ptiA1 PRO 2 HD2 -0.36 0.11 0.16 -0.04 3.68 3.54 6ptiA1 PRO 2 HD3 -0.18 0.31 0.23 -0.04 3.65 3.97 6ptiA1 ASP 3 H -0.06 0.14 0.19 -0.55 8.40 8.12 6ptiA1 ASP 3 HA -0.04 0.17 0.33 -0.75 4.63 4.34 6ptiA1 ASP 3 HB2 0.04 -0.05 0.09 -0.04 2.71 2.74 6ptiA1 ASP 3 HB3 0.03 0.01 -0.01 -0.04 2.70 2.69 6ptiA1 PHE 4 H -0.06 0.06 -0.34 -0.55 8.34 7.44 6ptiA1 PHE 4 HA 0.03 0.07 0.45 -0.75 4.62 4.42 6ptiA1 PHE 4 HB2 0.01 -0.08 0.09 -0.04 3.15 3.13 6ptiA1 PHE 4 HB3 0.01 -0.01 0.07 -0.04 3.06 3.09 6ptiA1 PHE 4 HD2 0.05 -0.03 -0.31 -0.04 7.28 6.95 6ptiA1 PHE 4 HE2 0.18 0.01 -0.12 -0.04 7.38 7.42 6ptiA1 PHE 4 HZ 0.16 0.03 -0.06 -0.04 7.32 7.40 6ptiA1 CYS 5 H -0.37 0.46 -0.54 -0.55 8.50 7.51 6ptiA1 CYS 5 HA 0.22 -0.03 0.43 -0.75 4.58 4.44 6ptiA1 CYS 5 HB2 -0.17 0.20 -0.03 -0.04 2.97 2.93 6ptiA1 CYS 5 HB3 -0.11 -0.01 -0.00 -0.04 2.97 2.81 6ptiA1 LEU 6 H 0.06 0.42 -0.31 -0.55 8.37 8.00 6ptiA1 LEU 6 HA 0.15 0.08 0.77 -0.75 4.35 4.60 6ptiA1 LEU 6 HB2 0.05 0.09 0.10 -0.04 1.64 1.84 6ptiA1 LEU 6 HB3 0.06 -0.07 0.08 -0.04 1.64 1.67 6ptiA1 LEU 6 HG 0.10 -0.07 0.06 -0.04 1.64 1.68 6ptiA1 LEU 6 HD13 0.12 0.03 -0.25 -0.04 0.93 0.79 6ptiA1 LEU 6 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 6ptiA1 GLU 7 H 0.15 0.31 -0.28 -0.55 8.60 8.24 6ptiA1 GLU 7 HA 0.06 0.06 0.61 -0.75 4.29 4.26 6ptiA1 GLU 7 HB2 0.11 0.05 0.15 -0.04 2.09 2.36 6ptiA1 GLU 7 HB3 0.04 0.04 0.10 -0.04 1.99 2.13 6ptiA1 GLU 7 HG2 0.05 0.00 0.01 -0.04 2.34 2.36 6ptiA1 GLU 7 HG3 0.09 0.03 0.00 -0.04 2.34 2.42 6ptiA1 PRO 8 HA -0.04 0.11 0.57 -0.51 4.44 4.57 6ptiA1 PRO 8 HB2 -0.09 0.09 0.09 -0.04 2.28 2.32 6ptiA1 PRO 8 HB3 -0.03 -0.02 0.14 -0.04 2.02 2.07 6ptiA1 PRO 8 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 6ptiA1 PRO 8 HG3 -0.00 -0.01 0.10 -0.04 2.03 2.08 6ptiA1 PRO 8 HD2 0.01 0.01 0.23 -0.04 3.68 3.89 6ptiA1 PRO 8 HD3 0.02 0.16 0.24 -0.04 3.65 4.03 6ptiA1 PRO 9 HA -0.46 0.14 0.49 -0.51 4.44 4.10 6ptiA1 PRO 9 HB2 -1.86 -0.03 -0.15 -0.04 2.28 0.20 6ptiA1 PRO 9 HB3 -1.57 0.08 -0.01 -0.04 2.02 0.48 6ptiA1 PRO 9 HG2 -0.73 -0.02 -0.01 -0.04 2.03 1.23 6ptiA1 PRO 9 HG3 -2.18 0.04 -0.03 -0.04 2.03 -0.18 6ptiA1 PRO 9 HD2 -0.38 0.05 0.20 -0.04 3.68 3.51 6ptiA1 PRO 9 HD3 -0.61 0.20 0.15 -0.04 3.65 3.35 6ptiA1 TYR 10 H -0.19 0.22 0.07 -0.55 8.29 7.84 6ptiA1 TYR 10 HA -0.04 0.09 0.85 -0.75 4.56 4.70 6ptiA1 TYR 10 HB2 -0.06 0.12 -0.15 -0.04 3.06 2.94 6ptiA1 TYR 10 HB3 -0.02 -0.10 0.11 -0.04 2.98 2.93 6ptiA1 TYR 10 HD2 0.04 0.01 -0.05 -0.04 7.15 7.12 6ptiA1 TYR 10 HE2 0.04 0.08 0.02 -0.04 6.85 6.94 6ptiA1 THR 11 H -0.23 0.17 0.14 -0.55 8.28 7.81 6ptiA1 THR 11 HA 0.21 0.10 0.71 -0.75 4.39 4.65 6ptiA1 THR 11 HB -0.12 -0.03 0.15 -0.04 4.32 4.28 6ptiA1 THR 11 HG23 -0.07 0.04 -0.07 -0.04 1.22 1.08 6ptiA1 GLY 12 H -0.95 0.00 0.02 -0.55 8.43 6.96 6ptiA1 GLY 12 HA2 -0.44 0.03 0.31 -0.51 4.01 3.39 6ptiA1 GLY 12 HA3 -0.15 0.19 0.54 -0.51 4.01 4.08 6ptiA1 PRO 13 HA -0.05 0.18 0.52 -0.51 4.44 4.58 6ptiA1 PRO 13 HB2 -0.01 0.02 0.04 -0.04 2.28 2.30 6ptiA1 PRO 13 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 6ptiA1 PRO 13 HG2 0.01 0.00 -0.04 -0.04 2.03 1.96 6ptiA1 PRO 13 HG3 0.05 0.03 0.02 -0.04 2.03 2.09 6ptiA1 PRO 13 HD2 0.05 0.17 0.13 -0.04 3.68 3.99 6ptiA1 PRO 13 HD3 0.11 0.10 0.16 -0.04 3.65 3.99 6ptiA1 CYS 14 H -0.11 0.00 -0.19 -0.55 8.50 7.66 6ptiA1 CYS 14 HA -0.07 0.09 0.46 -0.75 4.58 4.31 6ptiA1 CYS 14 HB2 -0.18 -0.19 -0.35 -0.04 2.97 2.21 6ptiA1 CYS 14 HB3 -0.11 0.03 0.08 -0.04 2.97 2.92 6ptiA1 LYS 15 H -0.08 0.04 0.17 -0.55 8.42 8.00 6ptiA1 LYS 15 HA -0.08 0.28 0.88 -0.75 4.32 4.65 6ptiA1 LYS 15 HB2 -0.05 -0.05 0.09 -0.04 1.87 1.82 6ptiA1 LYS 15 HB3 -0.05 -0.01 0.16 -0.04 1.79 1.85 6ptiA1 LYS 15 HG2 -0.05 0.11 -0.12 -0.04 1.46 1.36 6ptiA1 LYS 15 HG3 -0.05 -0.03 -0.06 -0.04 1.46 1.29 6ptiA1 LYS 15 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 6ptiA1 LYS 15 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 6ptiA1 LYS 15 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 6ptiA1 LYS 15 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.95 6ptiA1 ALA 16 H -0.13 0.49 0.06 -0.55 8.40 8.27 6ptiA1 ALA 16 HA -0.07 0.06 0.51 -0.75 4.34 4.09 6ptiA1 ALA 16 HB3 -0.11 -0.02 -0.04 -0.04 1.41 1.20 6ptiA1 ARG 17 H -0.06 0.11 0.01 -0.55 8.46 7.96 6ptiA1 ARG 17 HA -0.08 0.22 0.65 -0.75 4.34 4.38 6ptiA1 ARG 17 HB2 -0.04 -0.05 0.16 -0.04 1.90 1.93 6ptiA1 ARG 17 HB3 -0.05 -0.02 0.05 -0.04 1.80 1.74 6ptiA1 ARG 17 HG2 -0.05 0.09 -0.14 -0.04 1.67 1.53 6ptiA1 ARG 17 HG3 -0.05 0.03 -0.38 -0.04 1.67 1.23 6ptiA1 ARG 17 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.13 6ptiA1 ARG 17 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 6ptiA1 ILE 18 H -0.10 0.68 -0.02 -0.55 8.25 8.26 6ptiA1 ILE 18 HA -0.04 0.08 0.76 -0.75 4.18 4.23 6ptiA1 ILE 18 HB 0.01 0.03 0.04 -0.04 1.89 1.94 6ptiA1 ILE 18 HG12 -0.02 0.02 -0.08 -0.04 1.49 1.37 6ptiA1 ILE 18 HG13 -0.08 -0.11 -0.20 -0.04 1.21 0.78 6ptiA1 ILE 18 HG23 0.06 0.01 -0.18 -0.04 0.93 0.78 6ptiA1 ILE 18 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.64 6ptiA1 ILE 19 H -0.05 0.15 0.19 -0.55 8.25 7.98 6ptiA1 ILE 19 HA -0.19 0.26 0.77 -0.75 4.18 4.26 6ptiA1 ILE 19 HB -0.06 -0.04 0.16 -0.04 1.89 1.92 6ptiA1 ILE 19 HG12 -0.05 0.02 0.04 -0.04 1.49 1.46 6ptiA1 ILE 19 HG13 -0.05 -0.02 0.00 -0.04 1.21 1.10 6ptiA1 ILE 19 HG23 -0.19 -0.01 -0.08 -0.04 0.93 0.62 6ptiA1 ILE 19 HD13 -0.07 -0.00 -0.20 -0.04 0.88 0.56 6ptiA1 ARG 20 H -0.41 0.62 0.44 -0.55 8.46 8.56 6ptiA1 ARG 20 HA 0.02 0.22 0.87 -0.75 4.34 4.70 6ptiA1 ARG 20 HB2 -0.73 -0.00 -0.02 -0.04 1.90 1.10 6ptiA1 ARG 20 HB3 0.06 -0.02 0.10 -0.04 1.80 1.90 6ptiA1 ARG 20 HG2 -0.04 -0.02 -0.46 -0.04 1.67 1.10 6ptiA1 ARG 20 HG3 -0.19 -0.06 -0.15 -0.04 1.67 1.24 6ptiA1 ARG 20 HD2 0.02 -0.05 -0.31 -0.04 3.22 2.84 6ptiA1 ARG 20 HD3 0.08 0.15 0.01 -0.04 3.22 3.42 6ptiA1 TYR 21 H 0.45 0.64 0.26 -0.55 8.29 9.09 6ptiA1 TYR 21 HA 0.33 0.41 0.91 -0.75 4.56 5.45 6ptiA1 TYR 21 HB2 0.25 -0.08 -0.19 -0.04 3.06 2.99 6ptiA1 TYR 21 HB3 0.15 0.01 -0.13 -0.04 2.98 2.97 6ptiA1 TYR 21 HD2 0.09 0.13 -0.38 -0.04 7.15 6.95 6ptiA1 TYR 21 HE2 0.04 0.10 -0.11 -0.04 6.85 6.85 6ptiA1 PHE 22 H 0.30 0.66 0.29 -0.55 8.34 9.04 6ptiA1 PHE 22 HA 0.44 0.07 0.53 -0.75 4.62 4.90 6ptiA1 PHE 22 HB2 0.01 0.15 0.00 -0.04 3.15 3.27 6ptiA1 PHE 22 HB3 -0.04 -0.03 -0.28 -0.04 3.06 2.67 6ptiA1 PHE 22 HD2 0.15 0.14 -0.29 -0.04 7.28 7.24 6ptiA1 PHE 22 HE2 0.03 0.08 -0.18 -0.04 7.38 7.26 6ptiA1 PHE 22 HZ -0.00 -0.03 -0.06 -0.04 7.32 7.18 6ptiA1 TYR 23 H 0.42 0.19 0.06 -0.55 8.29 8.42 6ptiA1 TYR 23 HA -0.16 0.00 0.43 -0.75 4.56 4.09 6ptiA1 TYR 23 HB2 -0.01 -0.08 -0.08 -0.04 3.06 2.85 6ptiA1 TYR 23 HB3 0.09 0.13 0.12 -0.04 2.98 3.28 6ptiA1 TYR 23 HD2 -0.04 0.03 -0.31 -0.04 7.15 6.79 6ptiA1 TYR 23 HE2 -0.04 0.00 -0.27 -0.04 6.85 6.50 6ptiA1 ASN 24 H -0.67 0.55 0.15 -0.55 8.53 8.03 6ptiA1 ASN 24 HA -0.13 0.18 0.76 -0.75 4.76 4.81 6ptiA1 ASN 24 HB2 -0.54 0.04 0.04 -0.04 2.88 2.38 6ptiA1 ASN 24 HB3 -0.36 0.10 0.26 -0.04 2.79 2.75 6ptiA1 ASN 24 HD21 0.03 0.00 0.01 -0.04 7.03 7.03 6ptiA1 ASN 24 HD22 0.02 0.05 0.01 -0.04 7.74 7.78 6ptiA1 ALA 25 H -0.14 0.33 0.07 -0.55 8.40 8.11 6ptiA1 ALA 25 HA -0.37 0.11 0.39 -0.75 4.34 3.71 6ptiA1 ALA 25 HB3 0.09 0.05 0.06 -0.04 1.41 1.56 6ptiA1 LYS 26 H -0.08 0.04 -0.21 -0.55 8.42 7.62 6ptiA1 LYS 26 HA -0.03 0.15 0.45 -0.75 4.32 4.13 6ptiA1 LYS 26 HB2 -0.01 0.00 0.08 -0.04 1.87 1.90 6ptiA1 LYS 26 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 6ptiA1 LYS 26 HG2 -0.02 0.04 -0.09 -0.04 1.46 1.35 6ptiA1 LYS 26 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 6ptiA1 LYS 26 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 6ptiA1 LYS 26 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 6ptiA1 LYS 26 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 6ptiA1 LYS 26 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 6ptiA1 ALA 27 H -0.14 0.08 -0.18 -0.55 8.40 7.62 6ptiA1 ALA 27 HA -0.05 0.10 0.40 -0.75 4.34 4.03 6ptiA1 ALA 27 HB3 -0.10 -0.00 0.05 -0.04 1.41 1.32 6ptiA1 GLY 28 H -0.24 0.32 -0.21 -0.55 8.43 7.74 6ptiA1 GLY 28 HA2 -0.05 0.05 0.27 -0.51 4.01 3.77 6ptiA1 GLY 28 HA3 -0.02 0.07 0.44 -0.51 4.01 4.00 6ptiA1 LEU 29 H -0.25 0.18 -0.12 -0.55 8.37 7.63 6ptiA1 LEU 29 HA 0.03 0.17 0.71 -0.75 4.35 4.50 6ptiA1 LEU 29 HB2 -0.09 -0.07 -0.24 -0.04 1.64 1.20 6ptiA1 LEU 29 HB3 -0.04 0.05 -0.13 -0.04 1.64 1.48 6ptiA1 LEU 29 HG -0.03 0.14 -0.33 -0.04 1.64 1.38 6ptiA1 LEU 29 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.79 6ptiA1 LEU 29 HD23 0.00 0.04 0.06 -0.04 0.89 0.95 6ptiA1 CYS 30 H 0.01 0.13 0.10 -0.55 8.50 8.19 6ptiA1 CYS 30 HA -0.15 0.26 0.70 -0.75 4.58 4.64 6ptiA1 CYS 30 HB2 0.02 -0.05 0.09 -0.04 2.97 2.99 6ptiA1 CYS 30 HB3 0.14 -0.02 -0.09 -0.04 2.97 2.95 6ptiA1 GLN 31 H -0.40 0.57 0.37 -0.55 8.47 8.46 6ptiA1 GLN 31 HA 0.03 0.11 0.77 -0.75 4.36 4.52 6ptiA1 GLN 31 HB2 -0.28 0.04 0.05 -0.04 2.15 1.92 6ptiA1 GLN 31 HB3 0.05 -0.02 0.17 -0.04 2.02 2.17 6ptiA1 GLN 31 HG2 -0.04 0.04 -0.11 -0.04 2.40 2.24 6ptiA1 GLN 31 HG3 -0.20 0.02 -0.35 -0.04 2.39 1.82 6ptiA1 GLN 31 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 6ptiA1 GLN 31 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.60 6ptiA1 THR 32 H 0.06 0.11 0.17 -0.55 8.28 8.06 6ptiA1 THR 32 HA -0.02 0.37 1.09 -0.75 4.39 5.08 6ptiA1 THR 32 HB -0.20 0.04 0.09 -0.04 4.32 4.20 6ptiA1 THR 32 HG23 -0.57 -0.02 -0.11 -0.04 1.22 0.49 6ptiA1 PHE 33 H -0.02 0.63 0.38 -0.55 8.34 8.79 6ptiA1 PHE 33 HA 0.01 0.09 0.51 -0.75 4.62 4.48 6ptiA1 PHE 33 HB2 -0.13 -0.02 0.06 -0.04 3.15 3.02 6ptiA1 PHE 33 HB3 -0.14 0.07 -0.21 -0.04 3.06 2.74 6ptiA1 PHE 33 HD2 0.12 0.05 -0.36 -0.04 7.28 7.05 6ptiA1 PHE 33 HE2 0.10 0.12 -0.34 -0.04 7.38 7.22 6ptiA1 PHE 33 HZ -0.09 -0.01 -0.07 -0.04 7.32 7.10 6ptiA1 VAL 34 H 0.06 0.16 0.09 -0.55 8.24 8.00 6ptiA1 VAL 34 HA -0.19 0.17 0.65 -0.75 4.13 4.00 6ptiA1 VAL 34 HB -0.02 -0.02 0.10 -0.04 2.12 2.14 6ptiA1 VAL 34 HG13 -0.07 0.00 -0.20 -0.04 0.97 0.66 6ptiA1 VAL 34 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.77 6ptiA1 TYR 35 H -0.19 0.92 0.32 -0.55 8.29 8.78 6ptiA1 TYR 35 HA -0.09 0.16 0.75 -0.75 4.56 4.62 6ptiA1 TYR 35 HB2 -0.51 0.01 -0.04 -0.04 3.06 2.47 6ptiA1 TYR 35 HB3 -0.26 0.08 0.08 -0.04 2.98 2.83 6ptiA1 TYR 35 HD2 0.01 0.15 0.02 -0.04 7.15 7.28 6ptiA1 TYR 35 HE2 0.04 0.12 -0.22 -0.04 6.85 6.75 6ptiA1 GLY 36 H -0.29 0.71 0.29 -0.55 8.43 8.59 6ptiA1 GLY 36 HA2 -0.23 0.39 0.31 -0.51 4.01 3.97 6ptiA1 GLY 36 HA3 -0.26 0.22 0.19 -0.51 4.01 3.65 6ptiA1 GLY 37 H -1.78 0.13 -0.19 -0.55 8.43 6.05 6ptiA1 GLY 37 HA2 -0.42 0.03 0.22 -0.51 4.01 3.32 6ptiA1 GLY 37 HA3 -0.26 0.15 0.75 -0.51 4.01 4.13 6ptiA1 CYS 38 H -0.40 0.21 -0.03 -0.55 8.50 7.73 6ptiA1 CYS 38 HA 0.08 0.17 0.64 -0.75 4.58 4.72 6ptiA1 CYS 38 HB2 0.02 -0.02 0.08 -0.04 2.97 3.01 6ptiA1 CYS 38 HB3 -0.03 0.13 -0.18 -0.04 2.97 2.85 6ptiA1 ARG 39 H 0.11 0.16 0.13 -0.55 8.46 8.31 6ptiA1 ARG 39 HA 0.11 0.00 0.31 -0.75 4.34 4.00 6ptiA1 ARG 39 HB2 0.18 0.00 -0.15 -0.04 1.90 1.89 6ptiA1 ARG 39 HB3 0.21 0.00 0.20 -0.04 1.80 2.17 6ptiA1 ARG 39 HG2 0.06 0.03 0.06 -0.04 1.67 1.79 6ptiA1 ARG 39 HG3 0.07 0.00 -0.07 -0.04 1.67 1.63 6ptiA1 ARG 39 HD2 0.04 0.00 -0.00 -0.04 3.22 3.22 6ptiA1 ARG 39 HD3 0.09 0.00 -0.00 -0.04 3.22 3.27 6ptiA1 ALA 40 H 0.22 0.01 -0.20 -0.55 8.40 7.88 6ptiA1 ALA 40 HA 0.24 0.10 0.23 -0.75 4.34 4.15 6ptiA1 ALA 40 HB3 -0.18 0.04 -0.04 -0.04 1.41 1.19 6ptiA1 LYS 41 H 0.06 0.13 0.13 -0.55 8.42 8.19 6ptiA1 LYS 41 HA -0.12 0.14 0.64 -0.75 4.32 4.23 6ptiA1 LYS 41 HB2 -0.03 0.04 0.08 -0.04 1.87 1.91 6ptiA1 LYS 41 HB3 -0.11 -0.08 0.15 -0.04 1.79 1.72 6ptiA1 LYS 41 HG2 -0.22 0.03 -0.01 -0.04 1.46 1.22 6ptiA1 LYS 41 HG3 -0.36 0.03 -0.05 -0.04 1.46 1.05 6ptiA1 LYS 41 HD2 -0.22 0.07 -0.01 -0.04 1.69 1.49 6ptiA1 LYS 41 HD3 -0.19 -0.02 0.02 -0.04 1.68 1.46 6ptiA1 LYS 41 HE2 -1.22 -0.02 -0.02 -0.04 2.99 1.69 6ptiA1 LYS 41 HE3 -0.34 0.01 -0.01 -0.04 2.99 2.62 6ptiA1 ARG 42 H -0.22 0.13 0.09 -0.55 8.46 7.90 6ptiA1 ARG 42 HA -0.46 0.14 0.43 -0.75 4.34 3.69 6ptiA1 ARG 42 HB2 -0.79 -0.01 0.09 -0.04 1.90 1.15 6ptiA1 ARG 42 HB3 -1.95 0.02 0.03 -0.04 1.80 -0.14 6ptiA1 ARG 42 HG2 -0.39 0.04 -0.02 -0.04 1.67 1.25 6ptiA1 ARG 42 HG3 -0.29 -0.02 0.04 -0.04 1.67 1.36 6ptiA1 ARG 42 HD2 -0.38 -0.03 0.02 -0.04 3.22 2.78 6ptiA1 ARG 42 HD3 -0.59 0.02 0.01 -0.04 3.22 2.62 6ptiA1 ASN 43 H -0.06 0.08 -0.24 -0.55 8.53 7.76 6ptiA1 ASN 43 HA 0.31 0.05 0.44 -0.75 4.76 4.81 6ptiA1 ASN 43 HB2 0.34 0.20 0.07 -0.04 2.88 3.45 6ptiA1 ASN 43 HB3 0.13 0.00 0.09 -0.04 2.79 2.96 6ptiA1 ASN 43 HD21 0.40 0.29 0.14 -0.04 7.03 7.81 6ptiA1 ASN 43 HD22 0.26 0.47 0.03 -0.04 7.74 8.46 6ptiA1 ASN 44 H -0.65 0.53 -0.12 -0.55 8.53 7.75 6ptiA1 ASN 44 HA 0.26 0.13 0.55 -0.75 4.76 4.95 6ptiA1 ASN 44 HB2 0.01 0.01 -0.24 -0.04 2.88 2.63 6ptiA1 ASN 44 HB3 -0.22 0.20 -0.07 -0.04 2.79 2.66 6ptiA1 ASN 44 HD21 -1.66 -0.07 -0.08 -0.04 7.03 5.17 6ptiA1 ASN 44 HD22 -0.46 -0.01 -0.03 -0.04 7.74 7.20 6ptiA1 PHE 45 H 0.39 0.51 0.29 -0.55 8.34 8.97 6ptiA1 PHE 45 HA 0.09 0.18 0.88 -0.75 4.62 5.02 6ptiA1 PHE 45 HB2 0.19 -0.00 -0.05 -0.04 3.15 3.25 6ptiA1 PHE 45 HB3 0.09 -0.19 0.02 -0.04 3.06 2.94 6ptiA1 PHE 45 HD2 0.16 0.03 -0.22 -0.04 7.28 7.20 6ptiA1 PHE 45 HE2 0.22 0.00 -0.06 -0.04 7.38 7.50 6ptiA1 PHE 45 HZ 0.43 0.04 -0.07 -0.04 7.32 7.68 6ptiA1 LYS 46 H 0.20 0.16 0.18 -0.55 8.42 8.41 6ptiA1 LYS 46 HA 0.17 0.19 0.60 -0.75 4.32 4.54 6ptiA1 LYS 46 HB2 0.10 -0.03 0.14 -0.04 1.87 2.03 6ptiA1 LYS 46 HB3 0.09 0.03 0.11 -0.04 1.79 1.98 6ptiA1 LYS 46 HG2 0.08 0.06 0.03 -0.04 1.46 1.58 6ptiA1 LYS 46 HG3 0.07 -0.01 -0.03 -0.04 1.46 1.44 6ptiA1 LYS 46 HD2 0.05 -0.01 0.03 -0.04 1.69 1.72 6ptiA1 LYS 46 HD3 0.05 0.00 0.02 -0.04 1.68 1.72 6ptiA1 LYS 46 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 6ptiA1 LYS 46 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 6ptiA1 SER 47 H 0.13 0.08 -0.05 -0.55 8.46 8.08 6ptiA1 SER 47 HA -0.25 0.30 0.71 -0.75 4.49 4.50 6ptiA1 SER 47 HB2 -0.15 -0.01 0.08 -0.04 3.95 3.82 6ptiA1 SER 47 HB3 -0.03 0.19 -0.14 -0.04 3.93 3.91 6ptiA1 ALA 48 H -0.87 0.26 0.10 -0.55 8.40 7.34 6ptiA1 ALA 48 HA -0.48 0.12 0.34 -0.75 4.34 3.56 6ptiA1 ALA 48 HB3 -0.34 0.06 0.07 -0.04 1.41 1.16 6ptiA1 GLU 49 H -0.21 0.09 -0.17 -0.55 8.60 7.77 6ptiA1 GLU 49 HA -0.12 0.17 0.32 -0.75 4.29 3.91 6ptiA1 GLU 49 HB2 -0.08 -0.06 0.03 -0.04 2.09 1.94 6ptiA1 GLU 49 HB3 -0.07 0.10 -0.05 -0.04 1.99 1.93 6ptiA1 GLU 49 HG2 -0.05 0.09 0.00 -0.04 2.34 2.34 6ptiA1 GLU 49 HG3 -0.08 0.04 0.00 -0.04 2.34 2.26 6ptiA1 ASP 50 H -0.09 0.04 -0.19 -0.55 8.40 7.61 6ptiA1 ASP 50 HA -0.04 0.00 0.39 -0.75 4.63 4.22 6ptiA1 ASP 50 HB2 0.09 0.00 0.10 -0.04 2.71 2.86 6ptiA1 ASP 50 HB3 0.18 0.00 0.00 -0.04 2.70 2.85 6ptiA1 CYS 51 H -0.26 0.35 -0.31 -0.55 8.50 7.73 6ptiA1 CYS 51 HA -2.02 0.09 0.37 -0.75 4.58 2.26 6ptiA1 CYS 51 HB2 -0.17 -0.03 -0.08 -0.04 2.97 2.65 6ptiA1 CYS 51 HB3 -0.20 0.12 0.06 -0.04 2.97 2.91 6ptiA1 MET 52 H -0.21 0.63 -0.04 -0.55 8.47 8.30 6ptiA1 MET 52 HA -0.15 0.06 0.43 -0.75 4.52 4.11 6ptiA1 MET 52 HB2 -0.10 -0.02 0.09 -0.04 2.15 2.09 6ptiA1 MET 52 HB3 -0.07 0.07 0.03 -0.04 2.03 2.01 6ptiA1 MET 52 HG2 -0.07 -0.01 0.05 -0.04 2.63 2.55 6ptiA1 MET 52 HG3 -0.05 -0.03 0.02 -0.04 2.56 2.46 6ptiA1 MET 52 HE3 0.01 0.07 0.07 -0.04 2.10 2.21 6ptiA1 ARG 53 H -0.15 0.58 -0.09 -0.55 8.46 8.25 6ptiA1 ARG 53 HA -0.09 0.09 0.49 -0.75 4.34 4.08 6ptiA1 ARG 53 HB2 -0.07 -0.05 0.12 -0.04 1.90 1.86 6ptiA1 ARG 53 HB3 -0.05 -0.02 0.07 -0.04 1.80 1.76 6ptiA1 ARG 53 HG2 -0.05 0.01 0.02 -0.04 1.67 1.61 6ptiA1 ARG 53 HG3 -0.07 0.01 0.04 -0.04 1.67 1.61 6ptiA1 ARG 53 HD2 -0.05 -0.10 -0.20 -0.04 3.22 2.83 6ptiA1 ARG 53 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.11 6ptiA1 THR 54 H -0.22 0.17 -0.47 -0.55 8.28 7.21 6ptiA1 THR 54 HA -0.05 0.12 0.63 -0.75 4.39 4.35 6ptiA1 THR 54 HB -0.13 -0.00 0.10 -0.04 4.32 4.24 6ptiA1 THR 54 HG23 0.29 -0.02 -0.11 -0.04 1.22 1.34 6ptiA1 CYS 55 H -0.30 0.50 0.11 -0.55 8.50 8.27 6ptiA1 CYS 55 HA -0.36 0.19 0.86 -0.75 4.58 4.51 6ptiA1 CYS 55 HB2 -0.32 0.04 -0.00 -0.04 2.97 2.64 6ptiA1 CYS 55 HB3 -0.84 -0.01 0.00 -0.04 2.97 2.08 6ptiA1 GLY 56 H -0.26 0.22 -0.11 -0.55 8.43 7.74 6ptiA1 GLY 56 HA2 -0.19 -0.08 0.19 -0.51 4.01 3.42 6ptiA1 GLY 56 HA3 -0.13 -0.03 0.21 -0.51 4.01 3.55