============================================================================= 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 22.733 25.061 5.454 -99.200 -91.000 TYR 10 0.840 16.697 14.255 11.790 -99.200 -91.000 TYR 21 0.840 8.419 24.297 0.070 -99.200 -91.000 PHE 22 1.000 13.967 17.272 0.287 -99.200 -91.000 TYR 23 0.840 19.543 22.409 -3.667 -99.200 -91.000 PHE 33 1.000 11.567 18.037 5.403 -99.200 -91.000 TYR 35 0.840 10.727 19.857 11.701 -99.200 -91.000 PHE 45 1.000 16.300 26.066 3.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4ptiA1 ARG 1 HA -0.18 0.08 0.26 -0.75 4.34 3.75 4ptiA1 ARG 1 HB2 -0.31 0.01 0.11 -0.04 1.90 1.67 4ptiA1 ARG 1 HB3 -0.21 -0.06 -0.00 -0.04 1.80 1.49 4ptiA1 ARG 1 HG2 -0.11 -0.10 -0.02 -0.04 1.67 1.40 4ptiA1 ARG 1 HG3 -0.17 0.09 -0.31 -0.04 1.67 1.24 4ptiA1 ARG 1 HD2 -0.02 -0.08 -0.10 -0.04 3.22 2.98 4ptiA1 ARG 1 HD3 -0.35 -0.02 -0.07 -0.04 3.22 2.75 4ptiA1 PRO 2 HA -0.19 0.08 0.58 -0.51 4.44 4.40 4ptiA1 PRO 2 HB2 -1.60 -0.15 0.01 -0.04 2.28 0.51 4ptiA1 PRO 2 HB3 -0.39 0.00 0.14 -0.04 2.02 1.73 4ptiA1 PRO 2 HG2 -0.46 0.02 0.05 -0.04 2.03 1.60 4ptiA1 PRO 2 HG3 -0.15 0.04 0.09 -0.04 2.03 1.97 4ptiA1 PRO 2 HD2 -0.30 0.22 0.22 -0.04 3.68 3.79 4ptiA1 PRO 2 HD3 -0.17 0.20 0.18 -0.04 3.65 3.82 4ptiA1 ASP 3 H -0.11 0.15 0.19 -0.55 8.40 8.09 4ptiA1 ASP 3 HA -0.06 0.18 0.48 -0.75 4.63 4.48 4ptiA1 ASP 3 HB2 0.02 -0.06 0.10 -0.04 2.71 2.73 4ptiA1 ASP 3 HB3 0.02 0.02 -0.06 -0.04 2.70 2.63 4ptiA1 PHE 4 H -0.10 0.07 -0.22 -0.55 8.34 7.53 4ptiA1 PHE 4 HA 0.02 0.12 0.53 -0.75 4.62 4.53 4ptiA1 PHE 4 HB2 0.01 -0.07 0.07 -0.04 3.15 3.11 4ptiA1 PHE 4 HB3 0.00 0.01 0.07 -0.04 3.06 3.10 4ptiA1 PHE 4 HD2 0.05 -0.02 -0.31 -0.04 7.28 6.96 4ptiA1 PHE 4 HE2 0.15 0.03 -0.07 -0.04 7.38 7.45 4ptiA1 PHE 4 HZ 0.10 0.03 -0.03 -0.04 7.32 7.39 4ptiA1 CYS 5 H -0.31 0.39 -0.60 -0.55 8.50 7.42 4ptiA1 CYS 5 HA 0.23 -0.00 0.41 -0.75 4.58 4.46 4ptiA1 CYS 5 HB2 -0.17 0.24 -0.03 -0.04 2.97 2.96 4ptiA1 CYS 5 HB3 -0.15 -0.02 0.00 -0.04 2.97 2.76 4ptiA1 LEU 6 H 0.05 0.41 -0.36 -0.55 8.37 7.93 4ptiA1 LEU 6 HA 0.15 0.10 0.73 -0.75 4.35 4.58 4ptiA1 LEU 6 HB2 0.05 0.06 0.04 -0.04 1.64 1.75 4ptiA1 LEU 6 HB3 0.06 -0.08 0.13 -0.04 1.64 1.71 4ptiA1 LEU 6 HG 0.02 0.06 0.03 -0.04 1.64 1.71 4ptiA1 LEU 6 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 4ptiA1 LEU 6 HD23 0.10 -0.00 -0.13 -0.04 0.89 0.82 4ptiA1 GLU 7 H 0.13 0.26 -0.34 -0.55 8.60 8.10 4ptiA1 GLU 7 HA 0.05 0.04 0.48 -0.75 4.29 4.10 4ptiA1 GLU 7 HB2 0.08 0.00 0.01 -0.04 2.09 2.14 4ptiA1 GLU 7 HB3 0.03 0.04 0.09 -0.04 1.99 2.11 4ptiA1 GLU 7 HG2 0.05 -0.03 0.06 -0.04 2.34 2.38 4ptiA1 GLU 7 HG3 0.13 0.01 0.16 -0.04 2.34 2.60 4ptiA1 PRO 8 HA -0.04 0.10 0.49 -0.51 4.44 4.48 4ptiA1 PRO 8 HB2 -0.09 0.13 0.01 -0.04 2.28 2.29 4ptiA1 PRO 8 HB3 -0.04 -0.02 0.14 -0.04 2.02 2.05 4ptiA1 PRO 8 HG2 0.00 0.00 0.05 -0.04 2.03 2.04 4ptiA1 PRO 8 HG3 -0.00 0.01 0.10 -0.04 2.03 2.09 4ptiA1 PRO 8 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 4ptiA1 PRO 8 HD3 0.02 0.18 0.25 -0.04 3.65 4.06 4ptiA1 PRO 9 HA -0.50 0.15 0.40 -0.51 4.44 3.97 4ptiA1 PRO 9 HB2 -1.12 -0.02 -0.13 -0.04 2.28 0.96 4ptiA1 PRO 9 HB3 -1.88 0.04 -0.00 -0.04 2.02 0.14 4ptiA1 PRO 9 HG2 -0.66 -0.00 0.05 -0.04 2.03 1.37 4ptiA1 PRO 9 HG3 -2.16 0.04 0.01 -0.04 2.03 -0.12 4ptiA1 PRO 9 HD2 -0.34 0.06 0.21 -0.04 3.68 3.57 4ptiA1 PRO 9 HD3 -0.57 0.18 0.19 -0.04 3.65 3.41 4ptiA1 TYR 10 H -0.09 0.21 0.10 -0.55 8.29 7.96 4ptiA1 TYR 10 HA -0.03 0.11 0.85 -0.75 4.56 4.74 4ptiA1 TYR 10 HB2 -0.04 0.13 -0.08 -0.04 3.06 3.03 4ptiA1 TYR 10 HB3 -0.00 -0.10 0.15 -0.04 2.98 2.98 4ptiA1 TYR 10 HD2 0.05 -0.02 -0.04 -0.04 7.15 7.10 4ptiA1 TYR 10 HE2 0.04 0.12 0.02 -0.04 6.85 6.99 4ptiA1 THR 11 H -0.16 0.18 0.12 -0.55 8.28 7.86 4ptiA1 THR 11 HA 0.29 0.04 0.48 -0.75 4.39 4.44 4ptiA1 THR 11 HB -0.09 -0.02 0.19 -0.04 4.32 4.36 4ptiA1 THR 11 HG23 -0.04 0.05 0.00 -0.04 1.22 1.19 4ptiA1 GLY 12 H -0.73 -0.03 0.01 -0.55 8.43 7.13 4ptiA1 GLY 12 HA2 -0.59 0.03 0.30 -0.51 4.01 3.24 4ptiA1 GLY 12 HA3 -0.09 0.26 0.64 -0.51 4.01 4.32 4ptiA1 PRO 13 HA -0.06 0.15 0.51 -0.51 4.44 4.54 4ptiA1 PRO 13 HB2 -0.01 0.01 -0.08 -0.04 2.28 2.16 4ptiA1 PRO 13 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 4ptiA1 PRO 13 HG2 0.02 -0.00 -0.05 -0.04 2.03 1.96 4ptiA1 PRO 13 HG3 0.06 0.03 0.03 -0.04 2.03 2.10 4ptiA1 PRO 13 HD2 0.06 0.31 0.19 -0.04 3.68 4.19 4ptiA1 PRO 13 HD3 0.07 0.10 0.16 -0.04 3.65 3.95 4ptiA1 CYS 14 H -0.09 0.05 -0.20 -0.55 8.50 7.71 4ptiA1 CYS 14 HA -0.06 0.12 0.58 -0.75 4.58 4.47 4ptiA1 CYS 14 HB2 -0.16 -0.11 -0.25 -0.04 2.97 2.41 4ptiA1 CYS 14 HB3 -0.11 -0.01 0.11 -0.04 2.97 2.92 4ptiA1 LYS 15 H -0.07 0.07 0.12 -0.55 8.42 7.98 4ptiA1 LYS 15 HA -0.08 0.28 0.91 -0.75 4.32 4.67 4ptiA1 LYS 15 HB2 -0.05 -0.05 0.10 -0.04 1.87 1.83 4ptiA1 LYS 15 HB3 -0.05 -0.00 0.17 -0.04 1.79 1.87 4ptiA1 LYS 15 HG2 -0.05 -0.01 -0.25 -0.04 1.46 1.11 4ptiA1 LYS 15 HG3 -0.04 -0.04 -0.02 -0.04 1.46 1.32 4ptiA1 LYS 15 HD2 -0.04 -0.06 -0.03 -0.04 1.69 1.53 4ptiA1 LYS 15 HD3 -0.05 0.14 -0.12 -0.04 1.68 1.61 4ptiA1 LYS 15 HE2 -0.04 0.16 -0.13 -0.04 2.99 2.94 4ptiA1 LYS 15 HE3 -0.03 -0.07 -0.04 -0.04 2.99 2.81 4ptiA1 ALA 16 H -0.13 0.41 0.01 -0.55 8.40 8.15 4ptiA1 ALA 16 HA -0.07 0.07 0.61 -0.75 4.34 4.20 4ptiA1 ALA 16 HB3 -0.12 -0.01 -0.03 -0.04 1.41 1.21 4ptiA1 ARG 17 H -0.07 0.12 -0.08 -0.55 8.46 7.88 4ptiA1 ARG 17 HA -0.08 0.25 0.80 -0.75 4.34 4.56 4ptiA1 ARG 17 HB2 -0.04 -0.04 0.14 -0.04 1.90 1.91 4ptiA1 ARG 17 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.74 4ptiA1 ARG 17 HG2 -0.05 0.08 -0.14 -0.04 1.67 1.52 4ptiA1 ARG 17 HG3 -0.05 0.03 -0.42 -0.04 1.67 1.19 4ptiA1 ARG 17 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 4ptiA1 ARG 17 HD3 -0.03 0.02 -0.05 -0.04 3.22 3.12 4ptiA1 ILE 18 H -0.11 0.65 -0.07 -0.55 8.25 8.17 4ptiA1 ILE 18 HA -0.03 0.10 0.83 -0.75 4.18 4.32 4ptiA1 ILE 18 HB -0.02 0.06 0.08 -0.04 1.89 1.97 4ptiA1 ILE 18 HG12 -0.03 0.05 -0.10 -0.04 1.49 1.37 4ptiA1 ILE 18 HG13 -0.09 -0.12 -0.33 -0.04 1.21 0.62 4ptiA1 ILE 18 HG23 0.08 0.01 -0.10 -0.04 0.93 0.88 4ptiA1 ILE 18 HD13 -0.07 -0.02 -0.09 -0.04 0.88 0.66 4ptiA1 ILE 19 H -0.03 0.16 0.11 -0.55 8.25 7.95 4ptiA1 ILE 19 HA -0.14 0.22 0.95 -0.75 4.18 4.46 4ptiA1 ILE 19 HB -0.02 -0.03 0.18 -0.04 1.89 1.98 4ptiA1 ILE 19 HG12 -0.03 0.01 0.02 -0.04 1.49 1.45 4ptiA1 ILE 19 HG13 -0.03 -0.01 0.01 -0.04 1.21 1.15 4ptiA1 ILE 19 HG23 -0.12 -0.00 -0.05 -0.04 0.93 0.72 4ptiA1 ILE 19 HD13 -0.05 0.00 -0.15 -0.04 0.88 0.64 4ptiA1 ARG 20 H -0.32 0.61 0.35 -0.55 8.46 8.54 4ptiA1 ARG 20 HA 0.10 0.24 0.90 -0.75 4.34 4.83 4ptiA1 ARG 20 HB2 -0.62 -0.02 -0.12 -0.04 1.90 1.09 4ptiA1 ARG 20 HB3 0.12 0.00 0.04 -0.04 1.80 1.92 4ptiA1 ARG 20 HG2 -0.04 -0.06 -0.57 -0.04 1.67 0.96 4ptiA1 ARG 20 HG3 -0.15 -0.05 -0.15 -0.04 1.67 1.28 4ptiA1 ARG 20 HD2 0.04 -0.05 -0.32 -0.04 3.22 2.85 4ptiA1 ARG 20 HD3 0.09 0.15 0.03 -0.04 3.22 3.44 4ptiA1 TYR 21 H 0.47 0.64 0.25 -0.55 8.29 9.11 4ptiA1 TYR 21 HA 0.35 0.36 0.85 -0.75 4.56 5.36 4ptiA1 TYR 21 HB2 0.25 -0.08 -0.21 -0.04 3.06 2.98 4ptiA1 TYR 21 HB3 0.15 0.02 -0.23 -0.04 2.98 2.88 4ptiA1 TYR 21 HD2 0.08 0.09 -0.45 -0.04 7.15 6.83 4ptiA1 TYR 21 HE2 0.04 0.11 -0.15 -0.04 6.85 6.81 4ptiA1 PHE 22 H 0.27 0.65 0.31 -0.55 8.34 9.02 4ptiA1 PHE 22 HA 0.41 0.09 0.49 -0.75 4.62 4.85 4ptiA1 PHE 22 HB2 -0.02 0.16 -0.01 -0.04 3.15 3.24 4ptiA1 PHE 22 HB3 -0.28 -0.00 -0.12 -0.04 3.06 2.62 4ptiA1 PHE 22 HD2 0.05 0.17 -0.27 -0.04 7.28 7.19 4ptiA1 PHE 22 HE2 -0.01 0.05 -0.15 -0.04 7.38 7.22 4ptiA1 PHE 22 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.18 4ptiA1 TYR 23 H 0.46 0.19 0.04 -0.55 8.29 8.42 4ptiA1 TYR 23 HA -0.12 0.04 0.51 -0.75 4.56 4.24 4ptiA1 TYR 23 HB2 0.02 -0.07 -0.07 -0.04 3.06 2.90 4ptiA1 TYR 23 HB3 0.12 0.13 0.13 -0.04 2.98 3.33 4ptiA1 TYR 23 HD2 -0.03 0.04 -0.31 -0.04 7.15 6.81 4ptiA1 TYR 23 HE2 -0.04 0.03 -0.31 -0.04 6.85 6.49 4ptiA1 ASN 24 H -0.58 0.67 0.18 -0.55 8.53 8.25 4ptiA1 ASN 24 HA -0.03 0.18 0.85 -0.75 4.76 5.00 4ptiA1 ASN 24 HB2 -0.40 0.04 0.07 -0.04 2.88 2.54 4ptiA1 ASN 24 HB3 -0.34 0.13 0.25 -0.04 2.79 2.79 4ptiA1 ASN 24 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 4ptiA1 ASN 24 HD22 -0.04 0.04 0.01 -0.04 7.74 7.71 4ptiA1 ALA 25 H -0.06 0.37 0.02 -0.55 8.40 8.17 4ptiA1 ALA 25 HA -0.22 0.11 0.35 -0.75 4.34 3.83 4ptiA1 ALA 25 HB3 0.11 0.05 0.06 -0.04 1.41 1.58 4ptiA1 LYS 26 H -0.05 0.06 -0.20 -0.55 8.42 7.68 4ptiA1 LYS 26 HA -0.02 0.13 0.37 -0.75 4.32 4.04 4ptiA1 LYS 26 HB2 -0.02 -0.05 -0.02 -0.04 1.87 1.74 4ptiA1 LYS 26 HB3 -0.02 0.03 -0.08 -0.04 1.79 1.69 4ptiA1 LYS 26 HG2 -0.00 0.04 0.01 -0.04 1.46 1.46 4ptiA1 LYS 26 HG3 0.00 -0.03 0.02 -0.04 1.46 1.40 4ptiA1 LYS 26 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 4ptiA1 LYS 26 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 4ptiA1 LYS 26 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 4ptiA1 LYS 26 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 4ptiA1 ALA 27 H -0.15 0.12 -0.29 -0.55 8.40 7.53 4ptiA1 ALA 27 HA -0.06 0.14 0.72 -0.75 4.34 4.38 4ptiA1 ALA 27 HB3 -0.11 -0.00 0.06 -0.04 1.41 1.32 4ptiA1 GLY 28 H -0.25 0.32 -0.16 -0.55 8.43 7.79 4ptiA1 GLY 28 HA2 -0.04 0.06 0.26 -0.51 4.01 3.77 4ptiA1 GLY 28 HA3 -0.03 0.09 0.42 -0.51 4.01 3.98 4ptiA1 LEU 29 H -0.33 0.22 -0.13 -0.55 8.37 7.58 4ptiA1 LEU 29 HA 0.04 0.12 0.53 -0.75 4.35 4.29 4ptiA1 LEU 29 HB2 -0.03 -0.11 0.12 -0.04 1.64 1.58 4ptiA1 LEU 29 HB3 -0.02 0.17 -0.10 -0.04 1.64 1.65 4ptiA1 LEU 29 HG -0.08 0.10 -0.36 -0.04 1.64 1.25 4ptiA1 LEU 29 HD13 -0.09 -0.01 -0.25 -0.04 0.93 0.54 4ptiA1 LEU 29 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 4ptiA1 CYS 30 H -0.01 0.11 0.11 -0.55 8.50 8.16 4ptiA1 CYS 30 HA -0.21 0.27 0.94 -0.75 4.58 4.83 4ptiA1 CYS 30 HB2 0.03 -0.06 0.08 -0.04 2.97 2.98 4ptiA1 CYS 30 HB3 0.15 -0.00 -0.09 -0.04 2.97 2.98 4ptiA1 GLN 31 H -0.46 0.62 0.38 -0.55 8.47 8.46 4ptiA1 GLN 31 HA -0.02 0.13 0.81 -0.75 4.36 4.53 4ptiA1 GLN 31 HB2 -0.48 0.02 0.03 -0.04 2.15 1.67 4ptiA1 GLN 31 HB3 0.00 0.02 0.12 -0.04 2.02 2.13 4ptiA1 GLN 31 HG2 -0.07 0.03 -0.05 -0.04 2.40 2.28 4ptiA1 GLN 31 HG3 -0.23 -0.02 -0.57 -0.04 2.39 1.54 4ptiA1 GLN 31 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 4ptiA1 GLN 31 HE22 -0.05 0.02 -0.06 -0.04 7.69 7.56 4ptiA1 THR 32 H -0.02 0.11 0.15 -0.55 8.28 7.98 4ptiA1 THR 32 HA -0.15 0.29 0.96 -0.75 4.39 4.74 4ptiA1 THR 32 HB -0.16 0.05 0.06 -0.04 4.32 4.22 4ptiA1 THR 32 HG23 -0.68 -0.02 -0.11 -0.04 1.22 0.37 4ptiA1 PHE 33 H 0.10 0.75 0.41 -0.55 8.34 9.04 4ptiA1 PHE 33 HA 0.05 0.12 0.51 -0.75 4.62 4.54 4ptiA1 PHE 33 HB2 -0.03 -0.01 0.04 -0.04 3.15 3.10 4ptiA1 PHE 33 HB3 0.09 0.07 -0.22 -0.04 3.06 2.96 4ptiA1 PHE 33 HD2 0.14 0.05 -0.32 -0.04 7.28 7.11 4ptiA1 PHE 33 HE2 0.13 0.11 -0.40 -0.04 7.38 7.17 4ptiA1 PHE 33 HZ -0.05 0.01 -0.08 -0.04 7.32 7.15 4ptiA1 VAL 34 H 0.08 0.18 0.09 -0.55 8.24 8.03 4ptiA1 VAL 34 HA -0.17 0.19 0.81 -0.75 4.13 4.21 4ptiA1 VAL 34 HB -0.01 -0.01 0.15 -0.04 2.12 2.21 4ptiA1 VAL 34 HG13 -0.07 0.00 -0.17 -0.04 0.97 0.70 4ptiA1 VAL 34 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 4ptiA1 TYR 35 H -0.27 0.72 0.32 -0.55 8.29 8.51 4ptiA1 TYR 35 HA -0.14 0.12 0.71 -0.75 4.56 4.50 4ptiA1 TYR 35 HB2 -0.61 0.01 -0.01 -0.04 3.06 2.41 4ptiA1 TYR 35 HB3 -0.27 0.07 0.10 -0.04 2.98 2.84 4ptiA1 TYR 35 HD2 -0.00 0.13 0.01 -0.04 7.15 7.25 4ptiA1 TYR 35 HE2 0.04 0.13 -0.20 -0.04 6.85 6.78 4ptiA1 GLY 36 H -0.19 0.69 0.30 -0.55 8.43 8.68 4ptiA1 GLY 36 HA2 -0.22 0.29 0.18 -0.51 4.01 3.76 4ptiA1 GLY 36 HA3 -0.22 0.32 0.21 -0.51 4.01 3.81 4ptiA1 GLY 37 H -1.87 0.13 -0.25 -0.55 8.43 5.90 4ptiA1 GLY 37 HA2 -0.66 0.02 0.14 -0.51 4.01 3.00 4ptiA1 GLY 37 HA3 -0.32 0.09 0.42 -0.51 4.01 3.69 4ptiA1 CYS 38 H -0.33 0.23 -0.07 -0.55 8.50 7.78 4ptiA1 CYS 38 HA 0.09 0.14 0.71 -0.75 4.58 4.77 4ptiA1 CYS 38 HB2 0.03 -0.02 0.01 -0.04 2.97 2.95 4ptiA1 CYS 38 HB3 -0.03 0.10 -0.20 -0.04 2.97 2.79 4ptiA1 ARG 39 H 0.12 0.15 0.13 -0.55 8.46 8.31 4ptiA1 ARG 39 HA 0.10 0.06 0.35 -0.75 4.34 4.10 4ptiA1 ARG 39 HB2 0.26 0.10 0.26 -0.04 1.90 2.48 4ptiA1 ARG 39 HB3 0.15 0.03 0.19 -0.04 1.80 2.13 4ptiA1 ARG 39 HG2 0.08 -0.09 -0.32 -0.04 1.67 1.30 4ptiA1 ARG 39 HG3 0.09 0.03 -0.03 -0.04 1.67 1.72 4ptiA1 ARG 39 HD2 0.05 0.04 0.04 -0.04 3.22 3.31 4ptiA1 ARG 39 HD3 0.06 -0.04 0.07 -0.04 3.22 3.27 4ptiA1 ALA 40 H 0.21 -0.03 -0.17 -0.55 8.40 7.86 4ptiA1 ALA 40 HA 0.21 0.08 0.34 -0.75 4.34 4.22 4ptiA1 ALA 40 HB3 -0.18 0.03 -0.08 -0.04 1.41 1.14 4ptiA1 LYS 41 H 0.05 0.11 0.13 -0.55 8.42 8.16 4ptiA1 LYS 41 HA -0.13 0.16 0.60 -0.75 4.32 4.19 4ptiA1 LYS 41 HB2 -0.04 0.03 0.13 -0.04 1.87 1.96 4ptiA1 LYS 41 HB3 -0.10 -0.07 0.17 -0.04 1.79 1.75 4ptiA1 LYS 41 HG2 -0.27 0.01 -0.01 -0.04 1.46 1.15 4ptiA1 LYS 41 HG3 -0.59 0.06 -0.09 -0.04 1.46 0.80 4ptiA1 LYS 41 HD2 -0.26 0.04 -0.00 -0.04 1.69 1.43 4ptiA1 LYS 41 HD3 -0.15 -0.01 0.03 -0.04 1.68 1.51 4ptiA1 LYS 41 HE2 -0.25 -0.02 0.00 -0.04 2.99 2.68 4ptiA1 LYS 41 HE3 -0.74 0.01 -0.02 -0.04 2.99 2.20 4ptiA1 ARG 42 H -0.18 0.12 0.11 -0.55 8.46 7.96 4ptiA1 ARG 42 HA -0.37 0.17 0.62 -0.75 4.34 4.00 4ptiA1 ARG 42 HB2 -0.52 -0.03 0.08 -0.04 1.90 1.39 4ptiA1 ARG 42 HB3 -1.53 0.00 -0.01 -0.04 1.80 0.22 4ptiA1 ARG 42 HG2 -0.39 0.05 0.00 -0.04 1.67 1.30 4ptiA1 ARG 42 HG3 -0.30 -0.01 0.02 -0.04 1.67 1.35 4ptiA1 ARG 42 HD2 -0.27 0.01 0.01 -0.04 3.22 2.93 4ptiA1 ARG 42 HD3 -0.77 -0.05 0.01 -0.04 3.22 2.37 4ptiA1 ASN 43 H -0.00 0.08 -0.20 -0.55 8.53 7.86 4ptiA1 ASN 43 HA 0.26 0.07 0.60 -0.75 4.76 4.94 4ptiA1 ASN 43 HB2 0.27 0.27 0.12 -0.04 2.88 3.49 4ptiA1 ASN 43 HB3 0.12 -0.00 0.09 -0.04 2.79 2.95 4ptiA1 ASN 43 HD21 0.40 0.36 0.18 -0.04 7.03 7.93 4ptiA1 ASN 43 HD22 0.24 0.58 0.05 -0.04 7.74 8.57 4ptiA1 ASN 44 H -0.75 0.47 -0.26 -0.55 8.53 7.45 4ptiA1 ASN 44 HA 0.27 0.18 0.63 -0.75 4.76 5.08 4ptiA1 ASN 44 HB2 0.03 0.01 -0.36 -0.04 2.88 2.53 4ptiA1 ASN 44 HB3 -0.21 0.13 -0.09 -0.04 2.79 2.58 4ptiA1 ASN 44 HD21 -1.55 -0.08 -0.08 -0.04 7.03 5.27 4ptiA1 ASN 44 HD22 -0.36 0.01 -0.03 -0.04 7.74 7.32 4ptiA1 PHE 45 H 0.42 0.66 0.31 -0.55 8.34 9.18 4ptiA1 PHE 45 HA 0.08 0.26 1.01 -0.75 4.62 5.22 4ptiA1 PHE 45 HB2 0.17 0.01 -0.02 -0.04 3.15 3.27 4ptiA1 PHE 45 HB3 0.07 -0.17 0.08 -0.04 3.06 3.00 4ptiA1 PHE 45 HD2 0.14 0.06 -0.15 -0.04 7.28 7.29 4ptiA1 PHE 45 HE2 0.18 -0.01 -0.04 -0.04 7.38 7.46 4ptiA1 PHE 45 HZ 0.35 0.02 -0.04 -0.04 7.32 7.60 4ptiA1 LYS 46 H 0.21 0.16 0.16 -0.55 8.42 8.40 4ptiA1 LYS 46 HA 0.18 0.25 0.74 -0.75 4.32 4.74 4ptiA1 LYS 46 HB2 0.09 -0.03 0.11 -0.04 1.87 2.00 4ptiA1 LYS 46 HB3 0.09 0.03 0.14 -0.04 1.79 2.01 4ptiA1 LYS 46 HG2 0.08 0.07 0.02 -0.04 1.46 1.59 4ptiA1 LYS 46 HG3 0.07 -0.03 -0.06 -0.04 1.46 1.40 4ptiA1 LYS 46 HD2 0.05 -0.02 0.02 -0.04 1.69 1.71 4ptiA1 LYS 46 HD3 0.05 0.02 0.02 -0.04 1.68 1.72 4ptiA1 LYS 46 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 4ptiA1 LYS 46 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 4ptiA1 SER 47 H 0.13 0.13 -0.08 -0.55 8.46 8.10 4ptiA1 SER 47 HA -0.18 0.29 0.70 -0.75 4.49 4.55 4ptiA1 SER 47 HB2 -0.13 0.02 0.11 -0.04 3.95 3.91 4ptiA1 SER 47 HB3 -0.01 0.19 -0.21 -0.04 3.93 3.86 4ptiA1 ALA 48 H -0.93 0.26 0.08 -0.55 8.40 7.27 4ptiA1 ALA 48 HA -0.54 0.12 0.41 -0.75 4.34 3.58 4ptiA1 ALA 48 HB3 -0.35 0.06 0.06 -0.04 1.41 1.13 4ptiA1 GLU 49 H -0.21 0.08 -0.17 -0.55 8.60 7.76 4ptiA1 GLU 49 HA -0.11 0.15 0.20 -0.75 4.29 3.78 4ptiA1 GLU 49 HB2 -0.08 -0.04 0.06 -0.04 2.09 1.99 4ptiA1 GLU 49 HB3 -0.06 0.09 -0.00 -0.04 1.99 1.97 4ptiA1 GLU 49 HG2 -0.05 0.08 0.00 -0.04 2.34 2.33 4ptiA1 GLU 49 HG3 -0.07 0.04 -0.02 -0.04 2.34 2.25 4ptiA1 ASP 50 H -0.10 0.02 -0.24 -0.55 8.40 7.54 4ptiA1 ASP 50 HA -0.06 0.15 0.41 -0.75 4.63 4.38 4ptiA1 ASP 50 HB2 0.05 -0.09 0.12 -0.04 2.71 2.75 4ptiA1 ASP 50 HB3 0.16 0.08 -0.07 -0.04 2.70 2.83 4ptiA1 CYS 51 H -0.26 0.37 -0.25 -0.55 8.50 7.81 4ptiA1 CYS 51 HA -1.95 0.06 0.39 -0.75 4.58 2.33 4ptiA1 CYS 51 HB2 -0.20 -0.03 -0.05 -0.04 2.97 2.65 4ptiA1 CYS 51 HB3 -0.21 0.08 0.07 -0.04 2.97 2.87 4ptiA1 MET 52 H -0.21 0.64 -0.10 -0.55 8.47 8.25 4ptiA1 MET 52 HA -0.14 0.07 0.35 -0.75 4.52 4.05 4ptiA1 MET 52 HB2 -0.10 0.02 0.05 -0.04 2.15 2.08 4ptiA1 MET 52 HB3 -0.07 0.05 -0.04 -0.04 2.03 1.93 4ptiA1 MET 52 HG2 -0.08 0.02 0.04 -0.04 2.63 2.57 4ptiA1 MET 52 HG3 -0.05 -0.01 0.00 -0.04 2.56 2.47 4ptiA1 MET 52 HE3 0.03 0.08 0.09 -0.04 2.10 2.25 4ptiA1 ARG 53 H -0.15 0.41 -0.25 -0.55 8.46 7.91 4ptiA1 ARG 53 HA -0.08 0.06 0.49 -0.75 4.34 4.05 4ptiA1 ARG 53 HB2 -0.07 0.04 0.17 -0.04 1.90 2.00 4ptiA1 ARG 53 HB3 -0.08 0.08 0.22 -0.04 1.80 1.99 4ptiA1 ARG 53 HG2 -0.02 -0.00 -0.09 -0.04 1.67 1.52 4ptiA1 ARG 53 HG3 -0.04 0.01 0.06 -0.04 1.67 1.66 4ptiA1 ARG 53 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 4ptiA1 ARG 53 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 4ptiA1 THR 54 H -0.21 0.39 -0.26 -0.55 8.28 7.65 4ptiA1 THR 54 HA -0.04 0.07 0.32 -0.75 4.39 3.99 4ptiA1 THR 54 HB -0.16 0.04 0.13 -0.04 4.32 4.30 4ptiA1 THR 54 HG23 0.30 -0.02 -0.06 -0.04 1.22 1.40 4ptiA1 CYS 55 H -0.29 0.50 -0.01 -0.55 8.50 8.15 4ptiA1 CYS 55 HA -0.35 0.17 0.70 -0.75 4.58 4.35 4ptiA1 CYS 55 HB2 -0.45 0.07 -0.07 -0.04 2.97 2.48 4ptiA1 CYS 55 HB3 -1.17 0.00 -0.01 -0.04 2.97 1.74 4ptiA1 GLY 56 H -0.22 0.48 -0.12 -0.55 8.43 8.03 4ptiA1 GLY 56 HA2 -0.15 0.03 0.32 -0.51 4.01 3.70 4ptiA1 GLY 56 HA3 -0.10 0.05 0.42 -0.51 4.01 3.87 4ptiA1 GLY 57 H -0.17 0.03 -0.47 -0.55 8.43 7.27 4ptiA1 GLY 57 HA2 -0.12 0.13 0.23 -0.51 4.01 3.74 4ptiA1 GLY 57 HA3 -0.09 0.09 0.40 -0.51 4.01 3.90 4ptiA1 ALA 58 H -0.05 0.18 0.03 -0.55 8.40 8.01 4ptiA1 ALA 58 HA -0.04 0.10 0.18 -0.75 4.34 3.83 4ptiA1 ALA 58 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42