============================================================================= 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 -16.720 -20.770 -14.349 -99.200 -91.000 TYR 10 0.840 -21.651 -9.362 -8.987 -99.200 -91.000 TYR 21 0.840 -17.910 -23.126 0.528 -99.200 -91.000 PHE 22 1.000 -13.281 -16.251 -3.320 -99.200 -91.000 TYR 23 0.840 -9.148 -22.097 -7.828 -99.200 -91.000 PHE 33 1.000 -18.874 -15.287 -2.916 -99.200 -91.000 TYR 35 0.840 -25.463 -14.848 -4.574 -99.200 -91.000 PHE 45 1.000 -18.136 -23.166 -8.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p2nD1 ARG 1 HA -0.12 -0.01 0.17 -0.75 4.34 3.62 1p2nD1 ARG 1 HB2 -0.14 -0.06 -0.08 -0.04 1.90 1.58 1p2nD1 ARG 1 HB3 -0.22 0.02 -0.01 -0.04 1.80 1.54 1p2nD1 ARG 1 HG2 -0.12 -0.05 -0.14 -0.04 1.67 1.32 1p2nD1 ARG 1 HG3 -0.22 0.03 -0.32 -0.04 1.67 1.12 1p2nD1 ARG 1 HD2 -0.17 0.21 0.07 -0.04 3.22 3.28 1p2nD1 ARG 1 HD3 -0.11 -0.11 -0.02 -0.04 3.22 2.94 1p2nD1 PRO 2 HA -0.17 0.04 0.49 -0.51 4.44 4.28 1p2nD1 PRO 2 HB2 -1.60 -0.09 0.04 -0.04 2.28 0.58 1p2nD1 PRO 2 HB3 -0.37 -0.03 0.12 -0.04 2.02 1.69 1p2nD1 PRO 2 HG2 -0.19 0.05 0.08 -0.04 2.03 1.93 1p2nD1 PRO 2 HG3 -0.11 0.03 0.08 -0.04 2.03 1.99 1p2nD1 PRO 2 HD2 -0.32 0.20 0.21 -0.04 3.68 3.73 1p2nD1 PRO 2 HD3 -0.15 0.18 0.19 -0.04 3.65 3.82 1p2nD1 ASP 3 H -0.09 0.14 0.20 -0.55 8.40 8.10 1p2nD1 ASP 3 HA -0.06 0.21 0.44 -0.75 4.63 4.46 1p2nD1 ASP 3 HB2 0.01 -0.05 0.13 -0.04 2.71 2.76 1p2nD1 ASP 3 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 1p2nD1 PHE 4 H -0.09 0.08 -0.23 -0.55 8.34 7.55 1p2nD1 PHE 4 HA 0.02 0.09 0.36 -0.75 4.62 4.34 1p2nD1 PHE 4 HB2 0.01 -0.09 0.08 -0.04 3.15 3.11 1p2nD1 PHE 4 HB3 0.01 0.01 0.08 -0.04 3.06 3.11 1p2nD1 PHE 4 HD2 0.06 -0.01 -0.33 -0.04 7.28 6.95 1p2nD1 PHE 4 HE2 0.17 0.02 -0.10 -0.04 7.38 7.43 1p2nD1 PHE 4 HZ 0.12 0.04 -0.05 -0.04 7.32 7.39 1p2nD1 CYS 5 H -0.34 0.38 -0.64 -0.55 8.50 7.36 1p2nD1 CYS 5 HA 0.27 -0.02 0.37 -0.75 4.58 4.45 1p2nD1 CYS 5 HB2 -0.13 0.23 -0.02 -0.04 2.97 3.02 1p2nD1 CYS 5 HB3 -0.01 -0.08 0.01 -0.04 2.97 2.86 1p2nD1 LEU 6 H 0.06 0.51 -0.32 -0.55 8.37 8.08 1p2nD1 LEU 6 HA 0.14 0.05 0.67 -0.75 4.35 4.46 1p2nD1 LEU 6 HB2 0.05 0.09 0.07 -0.04 1.64 1.80 1p2nD1 LEU 6 HB3 0.05 -0.07 0.13 -0.04 1.64 1.71 1p2nD1 LEU 6 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 1p2nD1 LEU 6 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1p2nD1 LEU 6 HD23 0.10 0.04 -0.11 -0.04 0.89 0.89 1p2nD1 GLU 7 H 0.14 0.27 -0.32 -0.55 8.60 8.14 1p2nD1 GLU 7 HA 0.05 0.08 0.62 -0.75 4.29 4.29 1p2nD1 GLU 7 HB2 0.10 0.08 0.15 -0.04 2.09 2.38 1p2nD1 GLU 7 HB3 0.03 0.06 0.05 -0.04 1.99 2.08 1p2nD1 GLU 7 HG2 0.09 0.00 0.01 -0.04 2.34 2.40 1p2nD1 GLU 7 HG3 0.06 -0.11 0.04 -0.04 2.34 2.29 1p2nD1 PRO 8 HA -0.08 0.08 0.45 -0.51 4.44 4.38 1p2nD1 PRO 8 HB2 -0.10 0.09 0.05 -0.04 2.28 2.27 1p2nD1 PRO 8 HB3 -0.04 -0.02 0.13 -0.04 2.02 2.05 1p2nD1 PRO 8 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 1p2nD1 PRO 8 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.06 1p2nD1 PRO 8 HD2 0.01 0.01 0.24 -0.04 3.68 3.90 1p2nD1 PRO 8 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 1p2nD1 PRO 9 HA -0.61 0.12 0.42 -0.51 4.44 3.86 1p2nD1 PRO 9 HB2 -1.46 -0.02 -0.12 -0.04 2.28 0.65 1p2nD1 PRO 9 HB3 -2.01 0.04 0.01 -0.04 2.02 0.02 1p2nD1 PRO 9 HG2 -0.53 -0.01 0.05 -0.04 2.03 1.51 1p2nD1 PRO 9 HG3 -1.22 0.03 0.02 -0.04 2.03 0.82 1p2nD1 PRO 9 HD2 -0.39 0.04 0.21 -0.04 3.68 3.50 1p2nD1 PRO 9 HD3 -1.07 0.15 0.14 -0.04 3.65 2.83 1p2nD1 TYR 10 H -0.19 0.19 0.08 -0.55 8.29 7.83 1p2nD1 TYR 10 HA -0.04 0.13 0.93 -0.75 4.56 4.82 1p2nD1 TYR 10 HB2 -0.05 0.12 -0.06 -0.04 3.06 3.03 1p2nD1 TYR 10 HB3 -0.00 -0.10 0.15 -0.04 2.98 2.99 1p2nD1 TYR 10 HD2 0.05 -0.01 -0.03 -0.04 7.15 7.12 1p2nD1 TYR 10 HE2 0.04 0.09 0.01 -0.04 6.85 6.95 1p2nD1 THR 11 H -0.14 0.17 0.13 -0.55 8.28 7.89 1p2nD1 THR 11 HA 0.21 0.07 0.66 -0.75 4.39 4.58 1p2nD1 THR 11 HB -0.12 -0.03 0.17 -0.04 4.32 4.30 1p2nD1 THR 11 HG23 -0.07 0.03 -0.09 -0.04 1.22 1.05 1p2nD1 GLY 12 H -0.84 -0.00 0.01 -0.55 8.43 7.06 1p2nD1 GLY 12 HA2 -0.71 0.03 0.31 -0.51 4.01 3.13 1p2nD1 GLY 12 HA3 -0.24 0.22 0.64 -0.51 4.01 4.12 1p2nD1 PRO 13 HA -0.06 0.16 0.57 -0.51 4.44 4.60 1p2nD1 PRO 13 HB2 -0.01 0.02 0.01 -0.04 2.28 2.25 1p2nD1 PRO 13 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1p2nD1 PRO 13 HG2 -0.00 -0.01 -0.03 -0.04 2.03 1.95 1p2nD1 PRO 13 HG3 0.04 0.03 0.02 -0.04 2.03 2.07 1p2nD1 PRO 13 HD2 0.03 0.20 0.17 -0.04 3.68 4.05 1p2nD1 PRO 13 HD3 0.07 0.10 0.14 -0.04 3.65 3.93 1p2nD1 CYS 14 H -0.10 0.03 -0.13 -0.55 8.50 7.75 1p2nD1 CYS 14 HA -0.07 0.07 0.54 -0.75 4.58 4.37 1p2nD1 CYS 14 HB2 -0.18 -0.18 -0.27 -0.04 2.97 2.30 1p2nD1 CYS 14 HB3 -0.12 0.07 0.01 -0.04 2.97 2.89 1p2nD1 LEU 15 H -0.08 0.05 0.12 -0.55 8.37 7.92 1p2nD1 LEU 15 HA -0.08 0.33 0.97 -0.75 4.35 4.81 1p2nD1 LEU 15 HB2 -0.05 -0.06 0.14 -0.04 1.64 1.64 1p2nD1 LEU 15 HB3 -0.05 -0.01 0.18 -0.04 1.64 1.72 1p2nD1 LEU 15 HG -0.05 -0.01 -0.07 -0.04 1.64 1.47 1p2nD1 LEU 15 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.85 1p2nD1 LEU 15 HD23 -0.05 0.05 -0.16 -0.04 0.89 0.69 1p2nD1 ALA 16 H -0.14 0.54 -0.05 -0.55 8.40 8.20 1p2nD1 ALA 16 HA -0.07 0.09 0.66 -0.75 4.34 4.26 1p2nD1 ALA 16 HB3 -0.12 -0.03 -0.07 -0.04 1.41 1.16 1p2nD1 ARG 17 H -0.07 0.13 -0.04 -0.55 8.46 7.93 1p2nD1 ARG 17 HA -0.07 0.18 0.68 -0.75 4.34 4.37 1p2nD1 ARG 17 HB2 -0.05 0.06 -0.12 -0.04 1.90 1.76 1p2nD1 ARG 17 HB3 -0.04 -0.04 0.17 -0.04 1.80 1.85 1p2nD1 ARG 17 HG2 -0.04 -0.04 -0.05 -0.04 1.67 1.50 1p2nD1 ARG 17 HG3 -0.04 0.03 -0.02 -0.04 1.67 1.59 1p2nD1 ARG 17 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 1p2nD1 ARG 17 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.16 1p2nD1 ILE 18 H -0.10 0.69 -0.01 -0.55 8.25 8.27 1p2nD1 ILE 18 HA -0.04 0.11 0.87 -0.75 4.18 4.36 1p2nD1 ILE 18 HB -0.01 0.06 0.04 -0.04 1.89 1.94 1p2nD1 ILE 18 HG12 -0.03 0.03 -0.08 -0.04 1.49 1.37 1p2nD1 ILE 18 HG13 -0.08 -0.14 -0.23 -0.04 1.21 0.72 1p2nD1 ILE 18 HG23 0.06 0.01 -0.17 -0.04 0.93 0.79 1p2nD1 ILE 18 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.65 1p2nD1 ILE 19 H -0.05 0.13 0.18 -0.55 8.25 7.97 1p2nD1 ILE 19 HA -0.18 0.20 0.64 -0.75 4.18 4.08 1p2nD1 ILE 19 HB -0.05 -0.03 0.18 -0.04 1.89 1.94 1p2nD1 ILE 19 HG12 -0.08 0.02 -0.03 -0.04 1.49 1.36 1p2nD1 ILE 19 HG13 -0.05 0.00 0.06 -0.04 1.21 1.18 1p2nD1 ILE 19 HG23 -0.21 -0.01 -0.10 -0.04 0.93 0.58 1p2nD1 ILE 19 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 1p2nD1 ARG 20 H -0.42 0.56 0.45 -0.55 8.46 8.50 1p2nD1 ARG 20 HA -0.01 0.20 0.80 -0.75 4.34 4.58 1p2nD1 ARG 20 HB2 -0.86 -0.00 -0.06 -0.04 1.90 0.93 1p2nD1 ARG 20 HB3 -0.00 -0.03 0.06 -0.04 1.80 1.79 1p2nD1 ARG 20 HG2 -0.09 -0.01 -0.54 -0.04 1.67 0.99 1p2nD1 ARG 20 HG3 -0.27 -0.06 -0.16 -0.04 1.67 1.14 1p2nD1 ARG 20 HD2 -0.00 -0.07 -0.33 -0.04 3.22 2.78 1p2nD1 ARG 20 HD3 0.04 0.17 0.09 -0.04 3.22 3.48 1p2nD1 TYR 21 H 0.43 0.60 0.28 -0.55 8.29 9.06 1p2nD1 TYR 21 HA 0.37 0.38 1.05 -0.75 4.56 5.60 1p2nD1 TYR 21 HB2 0.26 -0.08 -0.17 -0.04 3.06 3.03 1p2nD1 TYR 21 HB3 0.16 -0.00 -0.16 -0.04 2.98 2.93 1p2nD1 TYR 21 HD2 0.09 0.11 -0.43 -0.04 7.15 6.87 1p2nD1 TYR 21 HE2 0.04 0.11 -0.16 -0.04 6.85 6.81 1p2nD1 PHE 22 H 0.32 0.69 0.33 -0.55 8.34 9.13 1p2nD1 PHE 22 HA 0.41 0.11 0.63 -0.75 4.62 5.01 1p2nD1 PHE 22 HB2 -0.01 0.16 0.06 -0.04 3.15 3.32 1p2nD1 PHE 22 HB3 -0.21 -0.02 -0.16 -0.04 3.06 2.63 1p2nD1 PHE 22 HD2 0.11 0.17 -0.24 -0.04 7.28 7.27 1p2nD1 PHE 22 HE2 0.01 0.06 -0.17 -0.04 7.38 7.24 1p2nD1 PHE 22 HZ -0.02 -0.03 -0.06 -0.04 7.32 7.18 1p2nD1 TYR 23 H 0.44 0.21 0.09 -0.55 8.29 8.48 1p2nD1 TYR 23 HA -0.13 0.02 0.59 -0.75 4.56 4.29 1p2nD1 TYR 23 HB2 0.02 -0.06 -0.06 -0.04 3.06 2.91 1p2nD1 TYR 23 HB3 0.11 0.17 0.13 -0.04 2.98 3.35 1p2nD1 TYR 23 HD2 -0.03 0.08 -0.31 -0.04 7.15 6.85 1p2nD1 TYR 23 HE2 -0.04 -0.01 -0.30 -0.04 6.85 6.46 1p2nD1 ASN 24 H -0.68 0.65 0.20 -0.55 8.53 8.15 1p2nD1 ASN 24 HA -0.10 0.22 0.84 -0.75 4.76 4.98 1p2nD1 ASN 24 HB2 -0.44 0.07 0.03 -0.04 2.88 2.49 1p2nD1 ASN 24 HB3 -0.34 0.03 0.24 -0.04 2.79 2.68 1p2nD1 ASN 24 HD21 0.03 0.03 -0.01 -0.04 7.03 7.02 1p2nD1 ASN 24 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73 1p2nD1 ALA 25 H -0.14 0.39 0.04 -0.55 8.40 8.14 1p2nD1 ALA 25 HA -0.25 0.01 0.30 -0.75 4.34 3.65 1p2nD1 ALA 25 HB3 0.08 0.06 0.03 -0.04 1.41 1.54 1p2nD1 LYS 26 H -0.07 0.07 -0.23 -0.55 8.42 7.63 1p2nD1 LYS 26 HA -0.02 0.12 0.39 -0.75 4.32 4.05 1p2nD1 LYS 26 HB2 -0.03 -0.05 0.02 -0.04 1.87 1.78 1p2nD1 LYS 26 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 1p2nD1 LYS 26 HG2 -0.00 0.04 0.01 -0.04 1.46 1.48 1p2nD1 LYS 26 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 1p2nD1 LYS 26 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1p2nD1 LYS 26 HD3 0.01 0.01 0.00 -0.04 1.68 1.65 1p2nD1 LYS 26 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 1p2nD1 LYS 26 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1p2nD1 ALA 27 H -0.14 0.11 -0.24 -0.55 8.40 7.59 1p2nD1 ALA 27 HA -0.05 0.18 0.72 -0.75 4.34 4.43 1p2nD1 ALA 27 HB3 -0.09 -0.01 0.04 -0.04 1.41 1.31 1p2nD1 GLY 28 H -0.24 0.40 -0.04 -0.55 8.43 8.00 1p2nD1 GLY 28 HA2 0.00 -0.01 0.27 -0.51 4.01 3.75 1p2nD1 GLY 28 HA3 -0.01 0.12 0.54 -0.51 4.01 4.15 1p2nD1 LEU 29 H -0.27 0.21 -0.06 -0.55 8.37 7.71 1p2nD1 LEU 29 HA 0.07 0.12 0.61 -0.75 4.35 4.39 1p2nD1 LEU 29 HB2 -0.02 -0.05 0.12 -0.04 1.64 1.64 1p2nD1 LEU 29 HB3 -0.01 0.12 -0.11 -0.04 1.64 1.59 1p2nD1 LEU 29 HG -0.07 0.06 -0.27 -0.04 1.64 1.33 1p2nD1 LEU 29 HD13 -0.11 0.04 -0.30 -0.04 0.93 0.52 1p2nD1 LEU 29 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 1p2nD1 CYS 30 H 0.00 0.12 0.12 -0.55 8.50 8.20 1p2nD1 CYS 30 HA -0.16 0.26 0.86 -0.75 4.58 4.79 1p2nD1 CYS 30 HB2 0.01 -0.05 0.08 -0.04 2.97 2.97 1p2nD1 CYS 30 HB3 0.11 0.01 -0.10 -0.04 2.97 2.96 1p2nD1 GLN 31 H -0.45 0.72 0.41 -0.55 8.47 8.60 1p2nD1 GLN 31 HA 0.01 0.13 0.88 -0.75 4.36 4.63 1p2nD1 GLN 31 HB2 -0.56 0.03 0.02 -0.04 2.15 1.60 1p2nD1 GLN 31 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 1p2nD1 GLN 31 HG2 -0.08 0.04 -0.13 -0.04 2.40 2.18 1p2nD1 GLN 31 HG3 -0.29 -0.00 -0.37 -0.04 2.39 1.69 1p2nD1 GLN 31 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1p2nD1 GLN 31 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.60 1p2nD1 THR 32 H 0.06 0.10 0.17 -0.55 8.28 8.06 1p2nD1 THR 32 HA -0.11 0.31 0.86 -0.75 4.39 4.70 1p2nD1 THR 32 HB -0.16 0.04 0.09 -0.04 4.32 4.24 1p2nD1 THR 32 HG23 -0.38 -0.01 -0.05 -0.04 1.22 0.74 1p2nD1 PHE 33 H -0.01 0.61 0.41 -0.55 8.34 8.79 1p2nD1 PHE 33 HA 0.04 0.08 0.48 -0.75 4.62 4.47 1p2nD1 PHE 33 HB2 -0.07 -0.02 0.05 -0.04 3.15 3.08 1p2nD1 PHE 33 HB3 0.08 0.07 -0.25 -0.04 3.06 2.93 1p2nD1 PHE 33 HD2 0.15 0.07 -0.35 -0.04 7.28 7.10 1p2nD1 PHE 33 HE2 0.12 0.11 -0.42 -0.04 7.38 7.15 1p2nD1 PHE 33 HZ -0.05 0.00 -0.09 -0.04 7.32 7.14 1p2nD1 VAL 34 H 0.12 0.16 0.08 -0.55 8.24 8.05 1p2nD1 VAL 34 HA -0.18 0.20 0.75 -0.75 4.13 4.14 1p2nD1 VAL 34 HB 0.00 -0.02 0.11 -0.04 2.12 2.17 1p2nD1 VAL 34 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 1p2nD1 VAL 34 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 1p2nD1 TYR 35 H -0.18 0.82 0.31 -0.55 8.29 8.69 1p2nD1 TYR 35 HA -0.08 0.16 0.81 -0.75 4.56 4.70 1p2nD1 TYR 35 HB2 -0.47 0.01 -0.05 -0.04 3.06 2.51 1p2nD1 TYR 35 HB3 -0.26 0.08 0.06 -0.04 2.98 2.83 1p2nD1 TYR 35 HD2 -0.00 0.15 0.01 -0.04 7.15 7.26 1p2nD1 TYR 35 HE2 0.03 0.14 -0.24 -0.04 6.85 6.75 1p2nD1 GLY 36 H -0.22 0.73 0.33 -0.55 8.43 8.72 1p2nD1 GLY 36 HA2 -0.22 0.26 0.34 -0.51 4.01 3.88 1p2nD1 GLY 36 HA3 -0.26 0.27 0.26 -0.51 4.01 3.77 1p2nD1 GLY 37 H -2.04 0.13 -0.27 -0.55 8.43 5.70 1p2nD1 GLY 37 HA2 -0.48 0.02 0.22 -0.51 4.01 3.25 1p2nD1 GLY 37 HA3 -0.31 0.19 0.85 -0.51 4.01 4.23 1p2nD1 CYS 38 H -0.39 0.23 -0.07 -0.55 8.50 7.72 1p2nD1 CYS 38 HA 0.11 0.16 0.73 -0.75 4.58 4.82 1p2nD1 CYS 38 HB2 0.03 -0.01 0.08 -0.04 2.97 3.03 1p2nD1 CYS 38 HB3 -0.03 0.09 -0.20 -0.04 2.97 2.79 1p2nD1 ARG 39 H 0.13 0.16 0.13 -0.55 8.46 8.32 1p2nD1 ARG 39 HA 0.11 0.06 0.30 -0.75 4.34 4.06 1p2nD1 ARG 39 HB2 0.28 0.14 0.06 -0.04 1.90 2.34 1p2nD1 ARG 39 HB3 0.18 0.02 0.16 -0.04 1.80 2.12 1p2nD1 ARG 39 HG2 0.07 0.03 0.00 -0.04 1.67 1.73 1p2nD1 ARG 39 HG3 0.08 -0.10 -0.28 -0.04 1.67 1.33 1p2nD1 ARG 39 HD2 0.06 0.00 -0.03 -0.04 3.22 3.21 1p2nD1 ARG 39 HD3 0.12 -0.00 -0.02 -0.04 3.22 3.28 1p2nD1 ALA 40 H 0.24 -0.03 -0.22 -0.55 8.40 7.84 1p2nD1 ALA 40 HA 0.22 0.08 0.29 -0.75 4.34 4.18 1p2nD1 ALA 40 HB3 -0.30 0.01 -0.03 -0.04 1.41 1.05 1p2nD1 LYS 41 H 0.08 0.10 0.12 -0.55 8.42 8.17 1p2nD1 LYS 41 HA -0.12 0.13 0.62 -0.75 4.32 4.20 1p2nD1 LYS 41 HB2 -0.03 0.03 0.04 -0.04 1.87 1.88 1p2nD1 LYS 41 HB3 -0.10 -0.12 0.13 -0.04 1.79 1.66 1p2nD1 LYS 41 HG2 -0.28 0.01 0.02 -0.04 1.46 1.18 1p2nD1 LYS 41 HG3 -0.42 0.05 0.02 -0.04 1.46 1.07 1p2nD1 LYS 41 HD2 -0.14 0.09 -0.01 -0.04 1.69 1.59 1p2nD1 LYS 41 HD3 -0.15 -0.03 0.02 -0.04 1.68 1.48 1p2nD1 LYS 41 HE2 -0.45 -0.02 0.00 -0.04 2.99 2.48 1p2nD1 LYS 41 HE3 -1.28 -0.02 -0.01 -0.04 2.99 1.65 1p2nD1 ARG 42 H -0.23 0.11 0.11 -0.55 8.46 7.90 1p2nD1 ARG 42 HA -0.45 0.18 0.44 -0.75 4.34 3.76 1p2nD1 ARG 42 HB2 -0.86 -0.04 0.09 -0.04 1.90 1.05 1p2nD1 ARG 42 HB3 -1.83 0.02 0.02 -0.04 1.80 -0.03 1p2nD1 ARG 42 HG2 -0.42 0.05 -0.01 -0.04 1.67 1.25 1p2nD1 ARG 42 HG3 -0.31 -0.01 0.01 -0.04 1.67 1.32 1p2nD1 ARG 42 HD2 -0.60 0.00 0.01 -0.04 3.22 2.60 1p2nD1 ARG 42 HD3 -0.21 0.02 0.01 -0.04 3.22 3.00 1p2nD1 ASN 43 H -0.05 0.09 -0.24 -0.55 8.53 7.78 1p2nD1 ASN 43 HA 0.32 0.06 0.52 -0.75 4.76 4.90 1p2nD1 ASN 43 HB2 0.35 0.27 0.07 -0.04 2.88 3.52 1p2nD1 ASN 43 HB3 0.14 0.02 0.13 -0.04 2.79 3.04 1p2nD1 ASN 43 HD21 0.43 0.24 0.16 -0.04 7.03 7.82 1p2nD1 ASN 43 HD22 0.25 0.47 0.07 -0.04 7.74 8.49 1p2nD1 ASN 44 H -0.64 0.61 -0.42 -0.55 8.53 7.54 1p2nD1 ASN 44 HA 0.30 0.17 0.62 -0.75 4.76 5.10 1p2nD1 ASN 44 HB2 0.02 -0.04 -0.26 -0.04 2.88 2.56 1p2nD1 ASN 44 HB3 -0.22 0.19 -0.02 -0.04 2.79 2.69 1p2nD1 ASN 44 HD21 -1.36 -0.06 -0.09 -0.04 7.03 5.47 1p2nD1 ASN 44 HD22 -0.27 0.00 -0.03 -0.04 7.74 7.40 1p2nD1 PHE 45 H 0.44 0.56 0.29 -0.55 8.34 9.08 1p2nD1 PHE 45 HA 0.07 0.23 0.97 -0.75 4.62 5.14 1p2nD1 PHE 45 HB2 0.19 -0.01 -0.02 -0.04 3.15 3.27 1p2nD1 PHE 45 HB3 0.08 -0.16 0.07 -0.04 3.06 3.00 1p2nD1 PHE 45 HD2 0.14 0.05 -0.19 -0.04 7.28 7.25 1p2nD1 PHE 45 HE2 0.18 -0.01 -0.06 -0.04 7.38 7.44 1p2nD1 PHE 45 HZ 0.35 0.02 -0.07 -0.04 7.32 7.58 1p2nD1 LYS 46 H 0.20 0.16 0.17 -0.55 8.42 8.40 1p2nD1 LYS 46 HA 0.18 0.22 0.65 -0.75 4.32 4.62 1p2nD1 LYS 46 HB2 0.09 -0.04 0.10 -0.04 1.87 1.99 1p2nD1 LYS 46 HB3 0.09 0.03 0.12 -0.04 1.79 1.99 1p2nD1 LYS 46 HG2 0.06 0.07 -0.00 -0.04 1.46 1.54 1p2nD1 LYS 46 HG3 0.05 -0.01 0.01 -0.04 1.46 1.47 1p2nD1 LYS 46 HD2 0.05 -0.01 0.02 -0.04 1.69 1.70 1p2nD1 LYS 46 HD3 0.05 0.01 0.02 -0.04 1.68 1.72 1p2nD1 LYS 46 HE2 0.04 0.02 -0.02 -0.04 2.99 2.98 1p2nD1 LYS 46 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1p2nD1 SER 47 H 0.16 0.10 -0.08 -0.55 8.46 8.10 1p2nD1 SER 47 HA -0.17 0.28 0.71 -0.75 4.49 4.56 1p2nD1 SER 47 HB2 -0.11 0.01 0.12 -0.04 3.95 3.92 1p2nD1 SER 47 HB3 -0.00 0.16 -0.16 -0.04 3.93 3.89 1p2nD1 ALA 48 H -0.80 0.26 0.09 -0.55 8.40 7.41 1p2nD1 ALA 48 HA -0.55 0.10 0.35 -0.75 4.34 3.49 1p2nD1 ALA 48 HB3 -0.39 0.05 0.05 -0.04 1.41 1.07 1p2nD1 GLU 49 H -0.20 0.08 -0.17 -0.55 8.60 7.77 1p2nD1 GLU 49 HA -0.12 0.13 0.35 -0.75 4.29 3.90 1p2nD1 GLU 49 HB2 -0.08 0.03 0.07 -0.04 2.09 2.07 1p2nD1 GLU 49 HB3 -0.07 -0.03 0.02 -0.04 1.99 1.86 1p2nD1 GLU 49 HG2 -0.06 0.02 -0.17 -0.04 2.34 2.09 1p2nD1 GLU 49 HG3 -0.06 0.04 0.01 -0.04 2.34 2.29 1p2nD1 ASP 50 H -0.09 0.04 -0.23 -0.55 8.40 7.57 1p2nD1 ASP 50 HA -0.05 0.11 0.36 -0.75 4.63 4.29 1p2nD1 ASP 50 HB2 0.10 -0.05 0.11 -0.04 2.71 2.82 1p2nD1 ASP 50 HB3 0.22 0.09 -0.02 -0.04 2.70 2.95 1p2nD1 CYS 51 H -0.30 0.33 -0.33 -0.55 8.50 7.64 1p2nD1 CYS 51 HA -2.11 0.08 0.35 -0.75 4.58 2.15 1p2nD1 CYS 51 HB2 -0.25 -0.00 -0.07 -0.04 2.97 2.61 1p2nD1 CYS 51 HB3 -0.22 0.11 0.07 -0.04 2.97 2.88 1p2nD1 LEU 52 H -0.22 0.59 -0.07 -0.55 8.37 8.13 1p2nD1 LEU 52 HA -0.14 -0.01 0.42 -0.75 4.35 3.86 1p2nD1 LEU 52 HB2 -0.11 0.06 0.15 -0.04 1.64 1.70 1p2nD1 LEU 52 HB3 -0.08 0.02 0.02 -0.04 1.64 1.56 1p2nD1 LEU 52 HG -0.08 0.03 0.06 -0.04 1.64 1.62 1p2nD1 LEU 52 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.80 1p2nD1 LEU 52 HD23 0.02 -0.02 0.04 -0.04 0.89 0.88 1p2nD1 ARG 53 H -0.16 0.50 -0.20 -0.55 8.46 8.05 1p2nD1 ARG 53 HA -0.09 0.06 0.45 -0.75 4.34 4.01 1p2nD1 ARG 53 HB2 -0.08 0.05 0.11 -0.04 1.90 1.94 1p2nD1 ARG 53 HB3 -0.04 -0.02 0.02 -0.04 1.80 1.72 1p2nD1 ARG 53 HG2 -0.05 -0.01 0.02 -0.04 1.67 1.58 1p2nD1 ARG 53 HG3 -0.07 0.08 0.04 -0.04 1.67 1.67 1p2nD1 ARG 53 HD2 -0.04 -0.06 -0.11 -0.04 3.22 2.97 1p2nD1 ARG 53 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.14 1p2nD1 THR 54 H -0.23 0.24 -0.35 -0.55 8.28 7.40 1p2nD1 THR 54 HA -0.02 0.14 0.76 -0.75 4.39 4.52 1p2nD1 THR 54 HB -0.13 0.00 0.11 -0.04 4.32 4.26 1p2nD1 THR 54 HG23 0.40 -0.02 -0.05 -0.04 1.22 1.52 1p2nD1 CYS 55 H -0.28 0.54 0.09 -0.55 8.50 8.31 1p2nD1 CYS 55 HA -0.31 0.28 0.97 -0.75 4.58 4.76 1p2nD1 CYS 55 HB2 -0.26 0.05 0.01 -0.04 2.97 2.73 1p2nD1 CYS 55 HB3 -0.67 -0.06 0.02 -0.04 2.97 2.22 1p2nD1 GLY 56 H -0.27 0.36 -0.00 -0.55 8.43 7.97 1p2nD1 GLY 56 HA2 -0.25 -0.12 0.34 -0.51 4.01 3.47 1p2nD1 GLY 56 HA3 -0.16 0.14 0.37 -0.51 4.01 3.85 1p2nD1 GLY 57 H -0.02 0.09 0.14 -0.55 8.43 8.10 1p2nD1 GLY 57 HA2 0.02 -0.02 0.35 -0.51 4.01 3.85 1p2nD1 GLY 57 HA3 -0.06 0.14 0.51 -0.51 4.01 4.09 1p2nD1 ALA 58 H -0.43 0.50 -0.30 -0.55 8.40 7.62 1p2nD1 ALA 58 HA -0.07 0.15 0.19 -0.75 4.34 3.86 1p2nD1 ALA 58 HB3 -0.17 -0.00 -0.04 -0.04 1.41 1.15