============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 1 0.840 10.183 29.023 6.424 -99.200 -91.000 TRP 11 1.040 15.788 12.314 8.116 -99.200 -91.000 TRP6 11 1.020 14.746 13.572 9.826 -99.200 -91.000 TYR 25 0.840 2.127 17.025 13.184 -99.200 -91.000 PHE 26 1.000 10.015 17.525 9.473 -99.200 -91.000 PHE 36 1.000 9.622 11.089 8.029 -99.200 -91.000 TRP 37 1.040 4.490 8.639 13.476 -99.200 -91.000 TRP6 37 1.020 4.453 8.573 15.839 -99.200 -91.000 HIS 43 0.900 15.077 13.382 16.549 -99.200 -91.000 TYR 48 0.840 13.601 17.783 13.512 -99.200 -91.000 TYR 49 0.840 8.143 24.312 14.075 -99.200 -91.000 TYR 52 0.840 -1.990 20.805 10.407 -99.200 -91.000 PHE 56 1.000 -2.061 26.505 8.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0dA1 TYR 1 HA 0.00 -0.01 0.22 -0.75 4.56 4.02 1d0dA1 TYR 1 HB2 -0.01 -0.00 0.04 -0.04 3.06 3.05 1d0dA1 TYR 1 HB3 -0.00 -0.05 -0.02 -0.04 2.98 2.87 1d0dA1 TYR 1 HD2 -0.01 -0.03 -0.13 -0.04 7.15 6.93 1d0dA1 TYR 1 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.78 1d0dA1 ASN 2 H -0.55 0.17 0.10 -0.55 8.53 7.70 1d0dA1 ASN 2 HA -0.07 0.14 0.62 -0.75 4.76 4.70 1d0dA1 ASN 2 HB2 -0.07 0.09 0.11 -0.04 2.88 2.97 1d0dA1 ASN 2 HB3 -0.06 -0.03 0.12 -0.04 2.79 2.78 1d0dA1 ASN 2 HD21 -0.10 0.02 0.01 -0.04 7.03 6.92 1d0dA1 ASN 2 HD22 -0.00 0.06 0.01 -0.04 7.74 7.77 1d0dA1 ARG 3 H -0.01 0.23 0.22 -0.55 8.46 8.35 1d0dA1 ARG 3 HA 0.07 0.12 0.43 -0.75 4.34 4.20 1d0dA1 ARG 3 HB2 -0.00 -0.03 0.13 -0.04 1.90 1.96 1d0dA1 ARG 3 HB3 0.01 0.03 0.02 -0.04 1.80 1.82 1d0dA1 ARG 3 HG2 0.04 0.03 0.07 -0.04 1.67 1.77 1d0dA1 ARG 3 HG3 0.02 0.05 0.09 -0.04 1.67 1.79 1d0dA1 ARG 3 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 1d0dA1 ARG 3 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 1d0dA1 LEU 4 H -0.01 0.04 -0.38 -0.55 8.37 7.47 1d0dA1 LEU 4 HA 0.18 0.12 0.36 -0.75 4.35 4.26 1d0dA1 LEU 4 HB2 -0.14 0.02 -0.03 -0.04 1.64 1.44 1d0dA1 LEU 4 HB3 -0.08 -0.04 0.06 -0.04 1.64 1.54 1d0dA1 LEU 4 HG -0.11 -0.05 -0.00 -0.04 1.64 1.43 1d0dA1 LEU 4 HD13 -0.31 0.03 -0.10 -0.04 0.93 0.51 1d0dA1 LEU 4 HD23 -0.27 -0.00 -0.09 -0.04 0.89 0.49 1d0dA1 CYS 5 H 0.08 0.46 -0.50 -0.55 8.50 8.00 1d0dA1 CYS 5 HA 0.29 0.04 0.54 -0.75 4.58 4.70 1d0dA1 CYS 5 HB2 0.04 0.14 0.06 -0.04 2.97 3.17 1d0dA1 CYS 5 HB3 0.14 -0.09 0.08 -0.04 2.97 3.06 1d0dA1 ILE 6 H 0.15 0.51 -0.28 -0.55 8.25 8.08 1d0dA1 ILE 6 HA 0.04 0.06 0.79 -0.75 4.18 4.32 1d0dA1 ILE 6 HB -0.01 0.07 0.12 -0.04 1.89 2.02 1d0dA1 ILE 6 HG12 0.11 0.01 -0.11 -0.04 1.49 1.46 1d0dA1 ILE 6 HG13 0.19 -0.11 -0.16 -0.04 1.21 1.09 1d0dA1 ILE 6 HG23 -0.09 0.02 -0.11 -0.04 0.93 0.71 1d0dA1 ILE 6 HD13 0.11 -0.01 -0.03 -0.04 0.88 0.91 1d0dA1 LYS 7 H -0.28 0.14 0.12 -0.55 8.42 7.85 1d0dA1 LYS 7 HA -1.89 0.08 0.43 -0.75 4.32 2.18 1d0dA1 LYS 7 HB2 -0.82 -0.03 0.06 -0.04 1.87 1.04 1d0dA1 LYS 7 HB3 -0.47 -0.01 0.05 -0.04 1.79 1.32 1d0dA1 LYS 7 HG2 -0.75 0.23 -0.20 -0.04 1.46 0.70 1d0dA1 LYS 7 HG3 -1.22 -0.08 -0.02 -0.04 1.46 0.10 1d0dA1 LYS 7 HD2 -1.02 -0.04 -0.08 -0.04 1.69 0.51 1d0dA1 LYS 7 HD3 -0.32 -0.04 -0.06 -0.04 1.68 1.21 1d0dA1 LYS 7 HE2 -0.28 -0.06 -0.11 -0.04 2.99 2.51 1d0dA1 LYS 7 HE3 -0.27 0.21 -0.04 -0.04 2.99 2.86 1d0dA1 PRO 8 HA -0.53 0.02 0.44 -0.51 4.44 3.85 1d0dA1 PRO 8 HB2 -2.16 -0.06 0.09 -0.04 2.28 0.10 1d0dA1 PRO 8 HB3 -0.90 0.00 0.10 -0.04 2.02 1.19 1d0dA1 PRO 8 HG2 -2.24 0.01 0.08 -0.04 2.03 -0.17 1d0dA1 PRO 8 HG3 -0.78 0.08 0.09 -0.04 2.03 1.38 1d0dA1 PRO 8 HD2 -1.92 0.04 0.18 -0.04 3.68 1.94 1d0dA1 PRO 8 HD3 -1.14 0.27 0.25 -0.04 3.65 2.99 1d0dA1 ARG 9 H -0.29 0.11 0.18 -0.55 8.46 7.91 1d0dA1 ARG 9 HA -0.19 0.18 0.34 -0.75 4.34 3.92 1d0dA1 ARG 9 HB2 -0.13 -0.06 0.11 -0.04 1.90 1.79 1d0dA1 ARG 9 HB3 -0.09 0.01 0.02 -0.04 1.80 1.70 1d0dA1 ARG 9 HG2 -0.10 0.03 0.04 -0.04 1.67 1.60 1d0dA1 ARG 9 HG3 -0.16 0.06 0.07 -0.04 1.67 1.60 1d0dA1 ARG 9 HD2 -0.09 -0.03 0.03 -0.04 3.22 3.09 1d0dA1 ARG 9 HD3 -0.07 -0.01 0.01 -0.04 3.22 3.11 1d0dA1 ASP 10 H -0.20 0.01 -0.24 -0.55 8.40 7.42 1d0dA1 ASP 10 HA 0.02 0.16 0.53 -0.75 4.63 4.58 1d0dA1 ASP 10 HB2 0.04 0.00 -0.00 -0.04 2.71 2.71 1d0dA1 ASP 10 HB3 0.09 0.00 0.07 -0.04 2.70 2.83 1d0dA1 TRP 11 H -0.04 0.31 -0.42 -0.55 7.97 7.27 1d0dA1 TRP 11 HA 0.00 -0.02 0.53 -0.75 4.62 4.37 1d0dA1 TRP 11 HB2 -0.42 0.18 0.08 -0.04 3.23 3.02 1d0dA1 TRP 11 HB3 -0.16 0.01 -0.10 -0.04 3.23 2.94 1d0dA1 TRP 11 HD1 -0.04 -0.04 -0.27 -0.04 7.22 6.83 1d0dA1 TRP 11 HE1 -0.01 0.12 0.00 -0.04 10.20 10.27 1d0dA1 TRP 11 HE3 -0.74 0.03 -0.06 -0.04 7.59 6.77 1d0dA1 TRP 11 HZ2 0.01 0.11 -0.02 -0.04 7.44 7.49 1d0dA1 TRP 11 HZ3 -0.30 -0.00 -0.05 -0.04 7.13 6.74 1d0dA1 TRP 11 HH2 -0.38 -0.10 -0.01 -0.04 7.19 6.66 1d0dA1 ILE 12 H 0.20 0.02 0.23 -0.55 8.25 8.14 1d0dA1 ILE 12 HA 0.19 0.24 0.89 -0.75 4.18 4.74 1d0dA1 ILE 12 HB 0.09 -0.09 0.14 -0.04 1.89 2.00 1d0dA1 ILE 12 HG12 0.07 0.05 -0.18 -0.04 1.49 1.40 1d0dA1 ILE 12 HG13 0.11 0.12 -0.41 -0.04 1.21 0.99 1d0dA1 ILE 12 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.88 1d0dA1 ILE 12 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.86 1d0dA1 ASP 13 H 0.11 0.01 0.17 -0.55 8.40 8.15 1d0dA1 ASP 13 HA 0.04 0.12 0.61 -0.75 4.63 4.64 1d0dA1 ASP 13 HB2 0.02 -0.05 0.11 -0.04 2.71 2.75 1d0dA1 ASP 13 HB3 -0.01 0.09 0.03 -0.04 2.70 2.77 1d0dA1 GLU 14 H -0.07 0.14 0.22 -0.55 8.60 8.34 1d0dA1 GLU 14 HA -0.30 0.31 0.93 -0.75 4.29 4.47 1d0dA1 GLU 14 HB2 -0.17 -0.05 0.05 -0.04 2.09 1.88 1d0dA1 GLU 14 HB3 -0.20 -0.04 0.07 -0.04 1.99 1.78 1d0dA1 GLU 14 HG2 -1.68 0.06 -0.07 -0.04 2.34 0.61 1d0dA1 GLU 14 HG3 -0.40 0.10 -0.17 -0.04 2.34 1.83 1d0dA1 CYS 15 H -0.06 0.53 0.06 -0.55 8.50 8.47 1d0dA1 CYS 15 HA -0.08 0.15 0.92 -0.75 4.58 4.81 1d0dA1 CYS 15 HB2 -0.01 0.02 -0.22 -0.04 2.97 2.72 1d0dA1 CYS 15 HB3 -0.03 0.08 -0.18 -0.04 2.97 2.80 1d0dA1 ASP 16 H -0.14 0.15 0.09 -0.55 8.40 7.96 1d0dA1 ASP 16 HA -0.54 0.13 0.40 -0.75 4.63 3.87 1d0dA1 ASP 16 HB2 -0.17 -0.01 0.05 -0.04 2.71 2.54 1d0dA1 ASP 16 HB3 -0.29 -0.04 0.10 -0.04 2.70 2.43 1d0dA1 SER 17 H -0.61 0.17 0.15 -0.55 8.46 7.62 1d0dA1 SER 17 HA 0.08 0.33 0.41 -0.75 4.49 4.57 1d0dA1 SER 17 HB2 0.09 0.07 0.09 -0.04 3.95 4.16 1d0dA1 SER 17 HB3 0.00 0.03 0.13 -0.04 3.93 4.04 1d0dA1 ASN 18 H -0.14 0.02 -0.29 -0.55 8.53 7.58 1d0dA1 ASN 18 HA -0.03 0.16 0.43 -0.75 4.76 4.56 1d0dA1 ASN 18 HB2 -0.04 0.06 0.13 -0.04 2.88 2.98 1d0dA1 ASN 18 HB3 -0.07 -0.01 0.07 -0.04 2.79 2.74 1d0dA1 ASN 18 HD21 -0.08 0.01 -0.02 -0.04 7.03 6.90 1d0dA1 ASN 18 HD22 -0.07 0.03 0.01 -0.04 7.74 7.66 1d0dA1 GLU 19 H -0.05 0.42 -0.57 -0.55 8.60 7.84 1d0dA1 GLU 19 HA -0.02 0.23 0.83 -0.75 4.29 4.57 1d0dA1 GLU 19 HB2 -0.03 0.01 0.19 -0.04 2.09 2.23 1d0dA1 GLU 19 HB3 -0.04 0.01 -0.01 -0.04 1.99 1.91 1d0dA1 GLU 19 HG2 -0.07 0.11 0.01 -0.04 2.34 2.36 1d0dA1 GLU 19 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1d0dA1 GLY 20 H 0.01 0.41 -0.19 -0.55 8.43 8.11 1d0dA1 GLY 20 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 1d0dA1 GLY 20 HA3 0.02 0.07 0.51 -0.51 4.01 4.10 1d0dA1 GLY 21 H 0.05 0.29 -0.37 -0.55 8.43 7.85 1d0dA1 GLY 21 HA2 0.13 0.32 0.37 -0.51 4.01 4.32 1d0dA1 GLY 21 HA3 0.22 0.16 -0.11 -0.51 4.01 3.77 1d0dA1 GLU 22 H 0.16 0.41 0.23 -0.55 8.60 8.86 1d0dA1 GLU 22 HA 0.12 0.10 0.84 -0.75 4.29 4.60 1d0dA1 GLU 22 HB2 0.21 -0.04 0.10 -0.04 2.09 2.32 1d0dA1 GLU 22 HB3 0.10 0.03 0.00 -0.04 1.99 2.08 1d0dA1 GLU 22 HG2 0.10 0.00 -0.05 -0.04 2.34 2.35 1d0dA1 GLU 22 HG3 0.13 0.18 -0.29 -0.04 2.34 2.31 1d0dA1 ARG 23 H -0.50 0.14 0.12 -0.55 8.46 7.66 1d0dA1 ARG 23 HA -0.97 0.15 0.63 -0.75 4.34 3.38 1d0dA1 ARG 23 HB2 -2.54 -0.05 0.05 -0.04 1.90 -0.69 1d0dA1 ARG 23 HB3 -0.67 0.02 0.13 -0.04 1.80 1.24 1d0dA1 ARG 23 HG2 -0.70 0.05 -0.26 -0.04 1.67 0.72 1d0dA1 ARG 23 HG3 -1.16 -0.04 -0.06 -0.04 1.67 0.37 1d0dA1 ARG 23 HD2 -0.29 -0.04 -0.07 -0.04 3.22 2.77 1d0dA1 ARG 23 HD3 -0.40 -0.02 -0.04 -0.04 3.22 2.71 1d0dA1 ALA 24 H -0.37 0.58 0.45 -0.55 8.40 8.51 1d0dA1 ALA 24 HA -0.13 0.30 0.77 -0.75 4.34 4.53 1d0dA1 ALA 24 HB3 -0.28 -0.01 0.00 -0.04 1.41 1.08 1d0dA1 TYR 25 H -0.11 0.53 0.21 -0.55 8.29 8.37 1d0dA1 TYR 25 HA -0.08 0.30 0.97 -0.75 4.56 4.99 1d0dA1 TYR 25 HB2 -0.07 -0.03 -0.11 -0.04 3.06 2.81 1d0dA1 TYR 25 HB3 -0.07 -0.02 -0.19 -0.04 2.98 2.66 1d0dA1 TYR 25 HD2 0.04 0.07 -0.53 -0.04 7.15 6.69 1d0dA1 TYR 25 HE2 0.06 0.11 -0.24 -0.04 6.85 6.74 1d0dA1 PHE 26 H 0.17 0.55 0.26 -0.55 8.34 8.78 1d0dA1 PHE 26 HA 0.10 0.19 0.87 -0.75 4.62 5.03 1d0dA1 PHE 26 HB2 0.01 0.00 0.01 -0.04 3.15 3.13 1d0dA1 PHE 26 HB3 -0.01 0.05 0.08 -0.04 3.06 3.14 1d0dA1 PHE 26 HD2 0.01 0.05 -0.36 -0.04 7.28 6.94 1d0dA1 PHE 26 HE2 -0.01 0.01 -0.12 -0.04 7.38 7.22 1d0dA1 PHE 26 HZ -0.70 -0.06 -0.06 -0.04 7.32 6.45 1d0dA1 ARG 27 H 0.21 0.67 0.34 -0.55 8.46 9.13 1d0dA1 ARG 27 HA 0.08 0.13 0.63 -0.75 4.34 4.42 1d0dA1 ARG 27 HB2 0.06 -0.09 0.14 -0.04 1.90 1.96 1d0dA1 ARG 27 HB3 0.10 0.06 0.16 -0.04 1.80 2.08 1d0dA1 ARG 27 HG2 0.11 0.12 0.11 -0.04 1.67 1.97 1d0dA1 ARG 27 HG3 0.06 -0.10 -0.24 -0.04 1.67 1.35 1d0dA1 ARG 27 HD2 0.06 -0.04 0.01 -0.04 3.22 3.22 1d0dA1 ARG 27 HD3 0.20 0.06 -0.01 -0.04 3.22 3.43 1d0dA1 ASN 28 H 0.08 0.36 0.26 -0.55 8.53 8.69 1d0dA1 ASN 28 HA 0.07 0.37 1.09 -0.75 4.76 5.53 1d0dA1 ASN 28 HB2 0.09 0.05 0.05 -0.04 2.88 3.02 1d0dA1 ASN 28 HB3 0.12 0.03 -0.20 -0.04 2.79 2.71 1d0dA1 ASN 28 HD21 0.15 -0.00 -0.23 -0.04 7.03 6.90 1d0dA1 ASN 28 HD22 0.15 0.08 -0.34 -0.04 7.74 7.59 1d0dA1 GLY 29 H 0.04 0.09 0.06 -0.55 8.43 8.08 1d0dA1 GLY 29 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 1d0dA1 GLY 29 HA3 0.02 0.20 0.52 -0.51 4.01 4.23 1d0dA1 LYS 30 H 0.06 -0.07 -0.29 -0.55 8.42 7.56 1d0dA1 LYS 30 HA 0.04 0.26 0.81 -0.75 4.32 4.68 1d0dA1 LYS 30 HB2 0.07 -0.05 -0.05 -0.04 1.87 1.80 1d0dA1 LYS 30 HB3 0.05 0.02 0.15 -0.04 1.79 1.97 1d0dA1 LYS 30 HG2 0.03 0.06 -0.05 -0.04 1.46 1.46 1d0dA1 LYS 30 HG3 0.04 0.08 -0.45 -0.04 1.46 1.09 1d0dA1 LYS 30 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.61 1d0dA1 LYS 30 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1d0dA1 LYS 30 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 1d0dA1 LYS 30 HE3 0.04 0.09 -0.05 -0.04 2.99 3.03 1d0dA1 GLY 31 H 0.04 0.09 -0.06 -0.55 8.43 7.95 1d0dA1 GLY 31 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 1d0dA1 GLY 31 HA3 0.08 0.18 0.52 -0.51 4.01 4.28 1d0dA1 GLY 32 H 0.10 -0.13 -0.24 -0.55 8.43 7.62 1d0dA1 GLY 32 HA2 0.30 0.23 0.76 -0.51 4.01 4.79 1d0dA1 GLY 32 HA3 0.25 0.08 0.26 -0.51 4.01 4.09 1d0dA1 CYS 33 H 0.18 0.24 0.17 -0.55 8.50 8.54 1d0dA1 CYS 33 HA 0.11 0.26 0.89 -0.75 4.58 5.09 1d0dA1 CYS 33 HB2 -0.37 -0.09 -0.05 -0.04 2.97 2.42 1d0dA1 CYS 33 HB3 0.10 0.05 -0.11 -0.04 2.97 2.97 1d0dA1 ASP 34 H 0.21 0.66 0.26 -0.55 8.40 8.98 1d0dA1 ASP 34 HA 0.28 0.11 0.85 -0.75 4.63 5.13 1d0dA1 ASP 34 HB2 0.18 0.05 -0.01 -0.04 2.71 2.89 1d0dA1 ASP 34 HB3 0.16 0.09 0.05 -0.04 2.70 2.97 1d0dA1 SER 35 H 0.08 0.08 0.14 -0.55 8.46 8.22 1d0dA1 SER 35 HA -0.61 0.31 0.77 -0.75 4.49 4.21 1d0dA1 SER 35 HB2 -0.54 0.00 0.01 -0.04 3.95 3.39 1d0dA1 SER 35 HB3 -0.59 -0.05 0.03 -0.04 3.93 3.27 1d0dA1 PHE 36 H -0.24 0.60 0.34 -0.55 8.34 8.49 1d0dA1 PHE 36 HA 0.07 0.10 0.61 -0.75 4.62 4.64 1d0dA1 PHE 36 HB2 0.22 0.08 -0.20 -0.04 3.15 3.22 1d0dA1 PHE 36 HB3 0.27 -0.04 -0.00 -0.04 3.06 3.25 1d0dA1 PHE 36 HD2 0.13 -0.03 -0.22 -0.04 7.28 7.12 1d0dA1 PHE 36 HE2 -0.05 -0.00 -0.17 -0.04 7.38 7.11 1d0dA1 PHE 36 HZ 0.08 0.03 -0.49 -0.04 7.32 6.90 1d0dA1 TRP 37 H -0.27 0.17 0.04 -0.55 7.97 7.36 1d0dA1 TRP 37 HA -0.11 0.18 0.64 -0.75 4.62 4.58 1d0dA1 TRP 37 HB2 -0.27 -0.09 0.08 -0.04 3.23 2.92 1d0dA1 TRP 37 HB3 -0.16 0.33 -0.03 -0.04 3.23 3.33 1d0dA1 TRP 37 HD1 -0.14 0.02 -0.13 -0.04 7.22 6.93 1d0dA1 TRP 37 HE1 -0.06 0.02 -0.08 -0.04 10.20 10.03 1d0dA1 TRP 37 HE3 -0.05 0.06 -0.49 -0.04 7.59 7.07 1d0dA1 TRP 37 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.38 1d0dA1 TRP 37 HZ3 -0.01 0.19 -0.07 -0.04 7.13 7.20 1d0dA1 TRP 37 HH2 0.00 0.03 0.01 -0.04 7.19 7.19 1d0dA1 ILE 38 H 0.01 0.72 0.27 -0.55 8.25 8.70 1d0dA1 ILE 38 HA -0.07 0.06 0.41 -0.75 4.18 3.83 1d0dA1 ILE 38 HB -0.05 -0.02 0.14 -0.04 1.89 1.92 1d0dA1 ILE 38 HG12 0.08 -0.01 -0.07 -0.04 1.49 1.45 1d0dA1 ILE 38 HG13 0.09 0.14 0.09 -0.04 1.21 1.49 1d0dA1 ILE 38 HG23 -0.80 0.03 -0.16 -0.04 0.93 -0.04 1d0dA1 ILE 38 HD13 -0.25 -0.02 -0.03 -0.04 0.88 0.54 1d0dA1 CYS 39 H -0.21 0.18 0.18 -0.55 8.50 8.10 1d0dA1 CYS 39 HA -0.03 0.15 0.41 -0.75 4.58 4.36 1d0dA1 CYS 39 HB2 -0.16 -0.02 0.09 -0.04 2.97 2.84 1d0dA1 CYS 39 HB3 -0.07 -0.05 -0.01 -0.04 2.97 2.81 1d0dA1 PRO 40 HA 0.05 0.09 0.42 -0.51 4.44 4.50 1d0dA1 PRO 40 HB2 0.01 -0.03 0.08 -0.04 2.28 2.30 1d0dA1 PRO 40 HB3 0.01 0.04 0.09 -0.04 2.02 2.13 1d0dA1 PRO 40 HG2 0.01 0.14 0.13 -0.04 2.03 2.27 1d0dA1 PRO 40 HG3 0.03 0.26 0.07 -0.04 2.03 2.35 1d0dA1 PRO 40 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 1d0dA1 PRO 40 HD3 0.02 0.16 -0.04 -0.04 3.65 3.75 1d0dA1 GLU 41 H -0.02 0.07 -0.25 -0.55 8.60 7.86 1d0dA1 GLU 41 HA 0.02 0.18 0.38 -0.75 4.29 4.11 1d0dA1 GLU 41 HB2 -0.01 -0.04 0.02 -0.04 2.09 2.01 1d0dA1 GLU 41 HB3 0.01 0.04 0.06 -0.04 1.99 2.05 1d0dA1 GLU 41 HG2 0.01 0.06 -0.03 -0.04 2.34 2.33 1d0dA1 GLU 41 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.23 1d0dA1 ASP 42 H -0.11 0.25 -0.40 -0.55 8.40 7.59 1d0dA1 ASP 42 HA 0.00 0.15 0.70 -0.75 4.63 4.73 1d0dA1 ASP 42 HB2 -0.60 0.03 0.08 -0.04 2.71 2.17 1d0dA1 ASP 42 HB3 -1.29 -0.03 -0.01 -0.04 2.70 1.32 1d0dA1 HIS 43 H 0.02 0.27 -0.16 -0.55 8.41 8.00 1d0dA1 HIS 43 HA 0.11 -0.06 0.28 -0.75 4.63 4.20 1d0dA1 HIS 43 HB2 -0.03 0.10 0.02 -0.04 3.26 3.31 1d0dA1 HIS 43 HB3 0.05 0.09 0.05 -0.04 3.20 3.35 1d0dA1 HIS 43 HD2 0.05 0.07 -0.05 -0.04 6.97 6.99 1d0dA1 HIS 43 HE1 0.28 0.32 0.01 -0.04 7.75 8.32 1d0dA1 THR 44 H 0.60 0.04 0.20 -0.55 8.28 8.57 1d0dA1 THR 44 HA 0.25 0.26 0.73 -0.75 4.39 4.88 1d0dA1 THR 44 HB 0.17 0.02 0.11 -0.04 4.32 4.58 1d0dA1 THR 44 HG23 0.33 0.03 0.03 -0.04 1.22 1.58 1d0dA1 GLY 45 H 0.91 0.04 -0.03 -0.55 8.43 8.80 1d0dA1 GLY 45 HA2 -0.06 0.04 0.26 -0.51 4.01 3.74 1d0dA1 GLY 45 HA3 0.05 0.18 0.60 -0.51 4.01 4.33 1d0dA1 ALA 46 H 0.19 -0.09 -0.22 -0.55 8.40 7.73 1d0dA1 ALA 46 HA -0.10 0.12 0.40 -0.75 4.34 4.01 1d0dA1 ALA 46 HB3 -0.47 0.00 -0.00 -0.04 1.41 0.90 1d0dA1 ASP 47 H -0.20 0.14 0.06 -0.55 8.40 7.85 1d0dA1 ASP 47 HA -0.04 0.19 0.80 -0.75 4.63 4.83 1d0dA1 ASP 47 HB2 -0.12 -0.05 0.19 -0.04 2.71 2.69 1d0dA1 ASP 47 HB3 -0.09 0.02 0.12 -0.04 2.70 2.71 1d0dA1 TYR 48 H -0.03 0.29 -0.15 -0.55 8.29 7.84 1d0dA1 TYR 48 HA -0.23 0.04 0.39 -0.75 4.56 4.00 1d0dA1 TYR 48 HB2 -0.04 0.02 -0.01 -0.04 3.06 2.99 1d0dA1 TYR 48 HB3 -0.23 0.05 0.06 -0.04 2.98 2.82 1d0dA1 TYR 48 HD2 0.09 0.11 0.02 -0.04 7.15 7.33 1d0dA1 TYR 48 HE2 0.07 -0.06 0.02 -0.04 6.85 6.84 1d0dA1 TYR 49 H -0.13 0.22 0.16 -0.55 8.29 7.98 1d0dA1 TYR 49 HA -0.01 0.03 0.49 -0.75 4.56 4.32 1d0dA1 TYR 49 HB2 -0.07 0.22 0.21 -0.04 3.06 3.38 1d0dA1 TYR 49 HB3 -0.04 -0.13 -0.00 -0.04 2.98 2.76 1d0dA1 TYR 49 HD2 -0.04 0.05 -0.03 -0.04 7.15 7.08 1d0dA1 TYR 49 HE2 -0.07 -0.02 -0.13 -0.04 6.85 6.60 1d0dA1 SER 50 H 0.11 0.10 0.19 -0.55 8.46 8.32 1d0dA1 SER 50 HA 0.13 0.29 0.81 -0.75 4.49 4.96 1d0dA1 SER 50 HB2 0.05 -0.01 0.17 -0.04 3.95 4.12 1d0dA1 SER 50 HB3 0.05 0.12 0.03 -0.04 3.93 4.10 1d0dA1 SER 51 H 0.04 0.15 -0.07 -0.55 8.46 8.04 1d0dA1 SER 51 HA -0.16 0.24 0.64 -0.75 4.49 4.46 1d0dA1 SER 51 HB2 -0.08 -0.01 0.11 -0.04 3.95 3.93 1d0dA1 SER 51 HB3 -0.01 0.16 -0.12 -0.04 3.93 3.92 1d0dA1 TYR 52 H -0.51 0.23 0.09 -0.55 8.29 7.55 1d0dA1 TYR 52 HA -0.76 0.12 0.29 -0.75 4.56 3.46 1d0dA1 TYR 52 HB2 -0.47 0.06 0.06 -0.04 3.06 2.67 1d0dA1 TYR 52 HB3 -0.26 -0.02 0.09 -0.04 2.98 2.75 1d0dA1 TYR 52 HD2 -0.04 -0.00 -0.20 -0.04 7.15 6.87 1d0dA1 TYR 52 HE2 -0.19 0.18 0.04 -0.04 6.85 6.83 1d0dA1 ARG 53 H -0.04 0.10 -0.10 -0.55 8.46 7.87 1d0dA1 ARG 53 HA 0.05 0.12 0.37 -0.75 4.34 4.12 1d0dA1 ARG 53 HB2 0.01 0.03 0.08 -0.04 1.90 1.98 1d0dA1 ARG 53 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 1d0dA1 ARG 53 HG2 0.00 0.03 -0.24 -0.04 1.67 1.42 1d0dA1 ARG 53 HG3 0.03 0.03 0.00 -0.04 1.67 1.69 1d0dA1 ARG 53 HD2 0.01 0.05 -0.03 -0.04 3.22 3.20 1d0dA1 ARG 53 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.17 1d0dA1 ASP 54 H -0.09 0.05 -0.34 -0.55 8.40 7.48 1d0dA1 ASP 54 HA -0.08 0.11 0.34 -0.75 4.63 4.25 1d0dA1 ASP 54 HB2 0.02 -0.06 0.09 -0.04 2.71 2.73 1d0dA1 ASP 54 HB3 0.14 0.07 -0.02 -0.04 2.70 2.85 1d0dA1 CYS 55 H -0.24 0.35 -0.21 -0.55 8.50 7.85 1d0dA1 CYS 55 HA -0.75 0.07 0.43 -0.75 4.58 3.58 1d0dA1 CYS 55 HB2 -0.08 0.04 -0.03 -0.04 2.97 2.87 1d0dA1 CYS 55 HB3 -0.27 0.05 0.04 -0.04 2.97 2.75 1d0dA1 PHE 56 H -0.21 0.61 -0.11 -0.55 8.34 8.08 1d0dA1 PHE 56 HA -0.25 -0.00 0.26 -0.75 4.62 3.88 1d0dA1 PHE 56 HB2 -0.58 -0.01 0.06 -0.04 3.15 2.57 1d0dA1 PHE 56 HB3 -0.18 0.04 0.11 -0.04 3.06 2.99 1d0dA1 PHE 56 HD2 -0.10 -0.05 -0.08 -0.04 7.28 7.01 1d0dA1 PHE 56 HE2 0.03 0.12 0.05 -0.04 7.38 7.53 1d0dA1 PHE 56 HZ 0.03 0.00 0.02 -0.04 7.32 7.33 1d0dA1 ASN 57 H -0.05 0.53 -0.17 -0.55 8.53 8.30 1d0dA1 ASN 57 HA -0.09 0.07 0.42 -0.75 4.76 4.41 1d0dA1 ASN 57 HB2 -0.07 0.03 0.09 -0.04 2.88 2.89 1d0dA1 ASN 57 HB3 -0.04 -0.03 0.02 -0.04 2.79 2.70 1d0dA1 ASN 57 HD21 0.04 -0.08 -0.03 -0.04 7.03 6.91 1d0dA1 ASN 57 HD22 0.00 -0.05 -0.08 -0.04 7.74 7.57 1d0dA1 ALA 58 H -0.31 0.29 -0.32 -0.55 8.40 7.51 1d0dA1 ALA 58 HA -0.15 0.19 0.92 -0.75 4.34 4.55 1d0dA1 ALA 58 HB3 -0.39 -0.03 0.09 -0.04 1.41 1.04 1d0dA1 CYS 59 H -0.27 0.47 -0.01 -0.55 8.50 8.14 1d0dA1 CYS 59 HA -0.04 0.21 0.93 -0.75 4.58 4.93 1d0dA1 CYS 59 HB2 -0.11 0.06 -0.00 -0.04 2.97 2.87 1d0dA1 CYS 59 HB3 0.06 -0.08 0.12 -0.04 2.97 3.03 1d0dA1 ILE 60 H -0.25 0.36 -0.13 -0.55 8.25 7.69 1d0dA1 ILE 60 HA -0.10 0.19 0.71 -0.75 4.18 4.22 1d0dA1 ILE 60 HB -0.80 0.20 0.09 -0.04 1.89 1.34 1d0dA1 ILE 60 HG12 -0.24 -0.02 -0.28 -0.04 1.49 0.91 1d0dA1 ILE 60 HG13 -0.21 -0.02 -0.25 -0.04 1.21 0.68 1d0dA1 ILE 60 HG23 -0.21 0.03 0.00 -0.04 0.93 0.71 1d0dA1 ILE 60 HD13 -0.03 0.05 -0.20 -0.04 0.88 0.65