============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 10 0.900 3.228 -7.144 7.680 -99.200 -91.000 TYR 17 0.840 20.510 -2.499 0.426 -99.200 -91.000 PHE 23 1.000 -0.858 8.109 -1.062 -99.200 -91.000 TYR 24 0.840 -1.624 1.333 5.873 -99.200 -91.000 TYR 25 0.840 -9.082 0.554 2.343 -99.200 -91.000 PHE 35 1.000 3.231 1.282 1.674 -99.200 -91.000 TRP 37 1.040 7.760 0.417 -2.368 -99.200 -91.000 TRP6 37 1.020 7.571 1.513 -4.496 -99.200 -91.000 PHE 47 1.000 -3.124 -0.638 -2.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1denA10 GLN 1 HA -0.02 -0.07 0.23 -0.75 4.36 3.74 1denA10 GLN 1 HB2 -0.03 0.02 0.16 -0.04 2.15 2.26 1denA10 GLN 1 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.99 1denA10 GLN 1 HG2 -0.02 -0.02 0.05 -0.04 2.40 2.37 1denA10 GLN 1 HG3 -0.02 -0.00 0.05 -0.04 2.39 2.38 1denA10 GLN 1 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 1denA10 GLN 1 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.62 1denA10 PRO 2 HA -0.04 0.03 0.34 -0.51 4.44 4.25 1denA10 PRO 2 HB2 -0.03 -0.05 -0.06 -0.04 2.28 2.10 1denA10 PRO 2 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 1denA10 PRO 2 HG2 -0.02 0.00 0.05 -0.04 2.03 2.03 1denA10 PRO 2 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1denA10 PRO 2 HD2 -0.02 0.02 0.16 -0.04 3.68 3.80 1denA10 PRO 2 HD3 -0.02 0.21 0.16 -0.04 3.65 3.96 1denA10 LEU 3 H -0.06 0.06 0.07 -0.55 8.37 7.90 1denA10 LEU 3 HA -0.15 0.30 0.63 -0.75 4.35 4.38 1denA10 LEU 3 HB2 -0.17 0.08 0.07 -0.04 1.64 1.58 1denA10 LEU 3 HB3 -0.14 -0.04 -0.18 -0.04 1.64 1.23 1denA10 LEU 3 HG -0.02 -0.03 0.10 -0.04 1.64 1.65 1denA10 LEU 3 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 1denA10 LEU 3 HD23 -0.03 -0.03 0.04 -0.04 0.89 0.83 1denA10 ARG 4 H -0.05 0.66 0.13 -0.55 8.46 8.64 1denA10 ARG 4 HA -0.01 0.09 0.31 -0.75 4.34 3.98 1denA10 ARG 4 HB2 -0.00 -0.12 0.11 -0.04 1.90 1.85 1denA10 ARG 4 HB3 -0.02 0.14 0.00 -0.04 1.80 1.89 1denA10 ARG 4 HG2 -0.03 0.29 0.08 -0.04 1.67 1.97 1denA10 ARG 4 HG3 0.01 -0.39 -0.10 -0.04 1.67 1.15 1denA10 ARG 4 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1denA10 ARG 4 HD3 0.00 -0.06 -0.00 -0.04 3.22 3.12 1denA10 LYS 5 H 0.01 0.21 0.11 -0.55 8.42 8.20 1denA10 LYS 5 HA 0.04 0.14 0.38 -0.75 4.32 4.13 1denA10 LYS 5 HB2 0.02 0.00 0.06 -0.04 1.87 1.91 1denA10 LYS 5 HB3 0.03 0.06 0.02 -0.04 1.79 1.85 1denA10 LYS 5 HG2 0.02 0.04 0.03 -0.04 1.46 1.50 1denA10 LYS 5 HG3 0.02 0.06 0.03 -0.04 1.46 1.54 1denA10 LYS 5 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1denA10 LYS 5 HD3 0.01 -0.02 0.05 -0.04 1.68 1.69 1denA10 LYS 5 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1denA10 LYS 5 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1denA10 LEU 6 H 0.03 0.12 -0.53 -0.55 8.37 7.44 1denA10 LEU 6 HA 0.02 0.07 0.46 -0.75 4.35 4.14 1denA10 LEU 6 HB2 0.03 0.01 0.04 -0.04 1.64 1.68 1denA10 LEU 6 HB3 0.09 0.09 -0.07 -0.04 1.64 1.70 1denA10 LEU 6 HG 0.05 0.08 -0.02 -0.04 1.64 1.70 1denA10 LEU 6 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.82 1denA10 LEU 6 HD23 -0.02 0.01 0.04 -0.04 0.89 0.88 1denA10 CYS 7 H 0.07 0.36 -0.39 -0.55 8.50 7.99 1denA10 CYS 7 HA 0.34 0.00 0.45 -0.75 4.58 4.61 1denA10 CYS 7 HB2 0.01 0.26 -0.02 -0.04 2.97 3.17 1denA10 CYS 7 HB3 -0.04 -0.04 0.05 -0.04 2.97 2.90 1denA10 ILE 8 H 0.09 0.17 -0.55 -0.55 8.25 7.41 1denA10 ILE 8 HA 0.15 0.11 0.68 -0.75 4.18 4.36 1denA10 ILE 8 HB 0.07 0.00 0.12 -0.04 1.89 2.04 1denA10 ILE 8 HG12 0.11 -0.04 -0.36 -0.04 1.49 1.16 1denA10 ILE 8 HG13 0.09 0.03 -0.07 -0.04 1.21 1.22 1denA10 ILE 8 HG23 0.08 -0.00 0.11 -0.04 0.93 1.08 1denA10 ILE 8 HD13 0.18 0.03 -0.02 -0.04 0.88 1.03 1denA10 LEU 9 H 0.08 0.17 -0.30 -0.55 8.37 7.78 1denA10 LEU 9 HA 0.06 0.15 0.66 -0.75 4.35 4.47 1denA10 LEU 9 HB2 0.02 0.04 0.17 -0.04 1.64 1.83 1denA10 LEU 9 HB3 -0.00 -0.12 0.07 -0.04 1.64 1.54 1denA10 LEU 9 HG 0.02 0.05 -0.04 -0.04 1.64 1.63 1denA10 LEU 9 HD13 -0.02 -0.06 0.06 -0.04 0.93 0.87 1denA10 LEU 9 HD23 0.02 0.01 0.09 -0.04 0.89 0.96 1denA10 HIS 10 H 0.13 0.03 -0.72 -0.55 8.41 7.31 1denA10 HIS 10 HA 0.01 -0.05 0.28 -0.75 4.63 4.12 1denA10 HIS 10 HB2 0.01 -0.01 -0.09 -0.04 3.26 3.14 1denA10 HIS 10 HB3 0.01 0.13 0.04 -0.04 3.20 3.34 1denA10 HIS 10 HD2 -0.01 -0.12 0.01 -0.04 6.97 6.80 1denA10 HIS 10 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.65 1denA10 ARG 11 H 0.08 0.04 0.02 -0.55 8.46 8.06 1denA10 ARG 11 HA -0.04 0.12 0.25 -0.75 4.34 3.91 1denA10 ARG 11 HB2 -0.27 0.08 -0.03 -0.04 1.90 1.64 1denA10 ARG 11 HB3 -0.22 -0.03 0.05 -0.04 1.80 1.56 1denA10 ARG 11 HG2 0.11 0.04 -0.29 -0.04 1.67 1.49 1denA10 ARG 11 HG3 -0.19 -0.00 -0.08 -0.04 1.67 1.35 1denA10 ARG 11 HD2 -0.22 -0.01 0.02 -0.04 3.22 2.97 1denA10 ARG 11 HD3 0.08 -0.04 0.06 -0.04 3.22 3.27 1denA10 ASN 12 H 0.17 0.27 0.08 -0.55 8.53 8.50 1denA10 ASN 12 HA -0.05 0.16 0.59 -0.75 4.76 4.71 1denA10 ASN 12 HB2 -0.07 -0.17 0.10 -0.04 2.88 2.69 1denA10 ASN 12 HB3 -0.05 -0.05 -0.08 -0.04 2.79 2.57 1denA10 ASN 12 HD21 -0.35 0.24 -0.25 -0.04 7.03 6.63 1denA10 ASN 12 HD22 -0.93 -0.06 -0.16 -0.04 7.74 6.55 1denA10 PRO 13 HA 0.08 0.05 0.57 -0.51 4.44 4.62 1denA10 PRO 13 HB2 -0.09 -0.01 0.05 -0.04 2.28 2.19 1denA10 PRO 13 HB3 -0.09 0.27 0.03 -0.04 2.02 2.18 1denA10 PRO 13 HG2 -0.04 -0.00 0.11 -0.04 2.03 2.06 1denA10 PRO 13 HG3 -0.04 0.06 0.05 -0.04 2.03 2.06 1denA10 PRO 13 HD2 -0.01 0.11 0.14 -0.04 3.68 3.88 1denA10 PRO 13 HD3 0.02 0.18 0.05 -0.04 3.65 3.86 1denA10 GLY 14 H 0.23 0.49 0.13 -0.55 8.43 8.72 1denA10 GLY 14 HA2 0.03 -0.13 -0.14 -0.51 4.01 3.26 1denA10 GLY 14 HA3 0.14 0.43 -0.10 -0.51 4.01 3.97 1denA10 ARG 15 H -0.05 0.04 0.09 -0.55 8.46 7.98 1denA10 ARG 15 HA -0.21 -0.06 0.38 -0.75 4.34 3.69 1denA10 ARG 15 HB2 -0.11 0.01 0.22 -0.04 1.90 1.98 1denA10 ARG 15 HB3 -0.22 -0.00 0.08 -0.04 1.80 1.61 1denA10 ARG 15 HG2 -0.06 -0.03 0.10 -0.04 1.67 1.64 1denA10 ARG 15 HG3 -0.07 -0.00 0.07 -0.04 1.67 1.63 1denA10 ARG 15 HD2 -0.06 -0.00 0.03 -0.04 3.22 3.15 1denA10 ARG 15 HD3 -0.12 -0.02 0.05 -0.04 3.22 3.09 1denA10 CYS 16 H -0.29 -0.08 0.26 -0.55 8.50 7.84 1denA10 CYS 16 HA -0.22 0.15 0.60 -0.75 4.58 4.36 1denA10 CYS 16 HB2 -0.06 0.27 -0.43 -0.04 2.97 2.70 1denA10 CYS 16 HB3 -0.10 -0.05 -0.17 -0.04 2.97 2.60 1denA10 TYR 17 H -0.46 -0.07 0.14 -0.55 8.29 7.36 1denA10 TYR 17 HA -0.06 0.00 0.35 -0.75 4.56 4.10 1denA10 TYR 17 HB2 -0.04 0.15 0.20 -0.04 3.06 3.34 1denA10 TYR 17 HB3 -0.04 -0.01 0.12 -0.04 2.98 3.01 1denA10 TYR 17 HD2 -0.03 0.07 -0.12 -0.04 7.15 7.03 1denA10 TYR 17 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.75 1denA10 GLN 18 H -0.11 0.13 0.05 -0.55 8.47 7.99 1denA10 GLN 18 HA -0.09 0.09 0.43 -0.75 4.36 4.04 1denA10 GLN 18 HB2 -0.09 0.15 -0.37 -0.04 2.15 1.81 1denA10 GLN 18 HB3 -0.21 -0.01 -0.41 -0.04 2.02 1.36 1denA10 GLN 18 HG2 -0.17 -0.04 -0.03 -0.04 2.40 2.12 1denA10 GLN 18 HG3 -0.28 0.08 -0.04 -0.04 2.39 2.10 1denA10 GLN 18 HE21 -0.16 0.32 0.23 -0.04 6.97 7.32 1denA10 GLN 18 HE22 -0.09 -0.05 0.10 -0.04 7.69 7.61 1denA10 LYS 19 H -0.22 0.44 0.18 -0.55 8.42 8.27 1denA10 LYS 19 HA -0.30 0.06 0.49 -0.75 4.32 3.82 1denA10 LYS 19 HB2 -0.13 -0.00 -0.17 -0.04 1.87 1.52 1denA10 LYS 19 HB3 -0.15 0.03 0.04 -0.04 1.79 1.67 1denA10 LYS 19 HG2 -0.18 -0.02 -0.08 -0.04 1.46 1.14 1denA10 LYS 19 HG3 -0.14 -0.00 -0.03 -0.04 1.46 1.24 1denA10 LYS 19 HD2 -0.09 -0.00 -0.05 -0.04 1.69 1.51 1denA10 LYS 19 HD3 -0.10 0.02 -0.06 -0.04 1.68 1.50 1denA10 LYS 19 HE2 -0.09 -0.02 -0.04 -0.04 2.99 2.80 1denA10 LYS 19 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.82 1denA10 ILE 20 H -0.42 0.23 0.07 -0.55 8.25 7.58 1denA10 ILE 20 HA -0.27 0.08 0.63 -0.75 4.18 3.86 1denA10 ILE 20 HB -1.63 0.05 0.10 -0.04 1.89 0.36 1denA10 ILE 20 HG12 -0.69 0.06 -0.33 -0.04 1.49 0.49 1denA10 ILE 20 HG13 -1.05 -0.07 -0.05 -0.04 1.21 -0.00 1denA10 ILE 20 HG23 -0.19 -0.02 -0.06 -0.04 0.93 0.62 1denA10 ILE 20 HD13 -0.24 0.00 0.06 -0.04 0.88 0.66 1denA10 PRO 21 HA -0.16 -0.08 0.64 -0.51 4.44 4.33 1denA10 PRO 21 HB2 -0.12 0.08 0.01 -0.04 2.28 2.20 1denA10 PRO 21 HB3 -0.11 -0.01 0.04 -0.04 2.02 1.89 1denA10 PRO 21 HG2 -0.08 0.05 0.06 -0.04 2.03 2.02 1denA10 PRO 21 HG3 -0.11 -0.01 0.03 -0.04 2.03 1.91 1denA10 PRO 21 HD2 -0.10 0.13 0.18 -0.04 3.68 3.84 1denA10 PRO 21 HD3 -0.15 0.10 -0.02 -0.04 3.65 3.54 1denA10 ALA 22 H -0.11 0.46 0.36 -0.55 8.40 8.57 1denA10 ALA 22 HA -0.06 0.13 0.68 -0.75 4.34 4.33 1denA10 ALA 22 HB3 0.41 0.02 -0.04 -0.04 1.41 1.76 1denA10 PHE 23 H 0.56 0.44 0.33 -0.55 8.34 9.11 1denA10 PHE 23 HA 0.43 0.08 0.90 -0.75 4.62 5.28 1denA10 PHE 23 HB2 0.24 -0.10 -0.05 -0.04 3.15 3.20 1denA10 PHE 23 HB3 0.15 -0.02 -0.21 -0.04 3.06 2.93 1denA10 PHE 23 HD2 0.15 0.03 -0.32 -0.04 7.28 7.11 1denA10 PHE 23 HE2 0.09 0.06 -0.04 -0.04 7.38 7.45 1denA10 PHE 23 HZ 0.08 -0.02 -0.06 -0.04 7.32 7.28 1denA10 TYR 24 H 0.35 0.82 0.28 -0.55 8.29 9.19 1denA10 TYR 24 HA 0.13 0.21 0.78 -0.75 4.56 4.93 1denA10 TYR 24 HB2 -0.42 0.06 0.09 -0.04 3.06 2.74 1denA10 TYR 24 HB3 -0.85 -0.04 -0.16 -0.04 2.98 1.89 1denA10 TYR 24 HD2 0.04 0.09 -0.16 -0.04 7.15 7.08 1denA10 TYR 24 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 1denA10 TYR 25 H 0.23 0.23 0.17 -0.55 8.29 8.37 1denA10 TYR 25 HA -0.30 0.01 0.38 -0.75 4.56 3.89 1denA10 TYR 25 HB2 -0.30 -0.09 0.03 -0.04 3.06 2.66 1denA10 TYR 25 HB3 -0.08 0.19 0.20 -0.04 2.98 3.24 1denA10 TYR 25 HD2 -0.16 -0.08 -0.30 -0.04 7.15 6.57 1denA10 TYR 25 HE2 -0.10 -0.01 -0.26 -0.04 6.85 6.44 1denA10 ASN 26 H -0.73 0.51 0.49 -0.55 8.53 8.25 1denA10 ASN 26 HA -0.42 0.18 0.76 -0.75 4.76 4.53 1denA10 ASN 26 HB2 -0.61 0.09 0.17 -0.04 2.88 2.50 1denA10 ASN 26 HB3 -0.38 -0.02 0.33 -0.04 2.79 2.69 1denA10 ASN 26 HD21 0.02 0.05 0.09 -0.04 7.03 7.14 1denA10 ASN 26 HD22 0.04 0.06 -0.04 -0.04 7.74 7.76 1denA10 GLN 27 H -0.12 0.27 0.14 -0.55 8.47 8.21 1denA10 GLN 27 HA -0.19 0.15 0.59 -0.75 4.36 4.15 1denA10 GLN 27 HB2 0.00 -0.00 0.18 -0.04 2.15 2.29 1denA10 GLN 27 HB3 0.01 0.06 0.17 -0.04 2.02 2.22 1denA10 GLN 27 HG2 0.13 0.04 -0.13 -0.04 2.40 2.40 1denA10 GLN 27 HG3 0.06 0.04 -0.03 -0.04 2.39 2.42 1denA10 GLN 27 HE21 0.24 0.04 -0.07 -0.04 6.97 7.14 1denA10 GLN 27 HE22 0.09 0.03 -0.04 -0.04 7.69 7.73 1denA10 LYS 28 H -0.18 -0.07 -0.48 -0.55 8.42 7.14 1denA10 LYS 28 HA -0.04 0.20 0.64 -0.75 4.32 4.37 1denA10 LYS 28 HB2 -0.04 -0.08 -0.00 -0.04 1.87 1.70 1denA10 LYS 28 HB3 -0.02 0.06 0.01 -0.04 1.79 1.79 1denA10 LYS 28 HG2 -0.02 -0.13 -0.43 -0.04 1.46 0.84 1denA10 LYS 28 HG3 0.01 0.01 -0.07 -0.04 1.46 1.37 1denA10 LYS 28 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1denA10 LYS 28 HD3 -0.01 0.18 0.13 -0.04 1.68 1.94 1denA10 LYS 28 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1denA10 LYS 28 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1denA10 LYS 29 H -0.15 -0.16 0.09 -0.55 8.42 7.65 1denA10 LYS 29 HA -0.07 0.14 0.57 -0.75 4.32 4.20 1denA10 LYS 29 HB2 -0.09 -0.02 0.08 -0.04 1.87 1.80 1denA10 LYS 29 HB3 -0.21 -0.02 0.19 -0.04 1.79 1.71 1denA10 LYS 29 HG2 -0.11 0.06 -0.45 -0.04 1.46 0.92 1denA10 LYS 29 HG3 -0.06 0.03 -0.03 -0.04 1.46 1.37 1denA10 LYS 29 HD2 -0.12 -0.01 -0.19 -0.04 1.69 1.33 1denA10 LYS 29 HD3 -0.05 0.03 -0.15 -0.04 1.68 1.47 1denA10 LYS 29 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 1denA10 LYS 29 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1denA10 LYS 30 H -0.31 0.16 0.27 -0.55 8.42 8.00 1denA10 LYS 30 HA -0.49 0.07 0.40 -0.75 4.32 3.55 1denA10 LYS 30 HB2 -0.06 0.12 -0.65 -0.04 1.87 1.24 1denA10 LYS 30 HB3 -0.01 0.04 0.19 -0.04 1.79 1.97 1denA10 LYS 30 HG2 -0.06 0.01 0.01 -0.04 1.46 1.38 1denA10 LYS 30 HG3 -0.07 -0.07 -0.29 -0.04 1.46 1.00 1denA10 LYS 30 HD2 0.07 0.06 -0.02 -0.04 1.69 1.76 1denA10 LYS 30 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 1denA10 LYS 30 HE2 -0.01 0.00 -0.12 -0.04 2.99 2.83 1denA10 LYS 30 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.91 1denA10 GLN 31 H -0.59 0.32 0.24 -0.55 8.47 7.90 1denA10 GLN 31 HA 0.03 0.05 0.30 -0.75 4.36 3.99 1denA10 GLN 31 HB2 -0.06 0.25 0.02 -0.04 2.15 2.32 1denA10 GLN 31 HB3 -0.11 -0.05 -0.27 -0.04 2.02 1.55 1denA10 GLN 31 HG2 -0.09 0.09 -0.14 -0.04 2.40 2.21 1denA10 GLN 31 HG3 -0.08 -0.07 0.09 -0.04 2.39 2.28 1denA10 GLN 31 HE21 -0.05 0.03 0.02 -0.04 6.97 6.93 1denA10 GLN 31 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.59 1denA10 CYS 32 H -0.09 0.18 0.06 -0.55 8.50 8.11 1denA10 CYS 32 HA -0.14 0.14 0.56 -0.75 4.58 4.39 1denA10 CYS 32 HB2 -0.13 -0.05 0.05 -0.04 2.97 2.80 1denA10 CYS 32 HB3 -0.17 0.02 0.09 -0.04 2.97 2.87 1denA10 GLU 33 H -0.25 0.50 0.45 -0.55 8.60 8.75 1denA10 GLU 33 HA 0.15 0.12 0.70 -0.75 4.29 4.50 1denA10 GLU 33 HB2 -0.07 -0.04 0.14 -0.04 2.09 2.08 1denA10 GLU 33 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 1denA10 GLU 33 HG2 0.10 0.00 0.11 -0.04 2.34 2.52 1denA10 GLU 33 HG3 0.09 -0.02 0.04 -0.04 2.34 2.41 1denA10 GLY 34 H 0.25 0.08 0.20 -0.55 8.43 8.41 1denA10 GLY 34 HA2 0.11 0.15 0.59 -0.51 4.01 4.35 1denA10 GLY 34 HA3 -0.01 0.05 0.37 -0.51 4.01 3.91 1denA10 PHE 35 H 0.33 0.56 0.09 -0.55 8.34 8.77 1denA10 PHE 35 HA 0.05 0.12 0.74 -0.75 4.62 4.77 1denA10 PHE 35 HB2 -0.04 0.00 -0.05 -0.04 3.15 3.02 1denA10 PHE 35 HB3 0.28 0.00 -0.28 -0.04 3.06 3.02 1denA10 PHE 35 HD2 0.07 -0.06 -0.35 -0.04 7.28 6.90 1denA10 PHE 35 HE2 0.07 -0.12 -0.08 -0.04 7.38 7.20 1denA10 PHE 35 HZ -0.10 0.03 -0.13 -0.04 7.32 7.09 1denA10 THR 36 H -0.04 0.15 0.07 -0.55 8.28 7.91 1denA10 THR 36 HA -0.21 0.03 0.56 -0.75 4.39 4.01 1denA10 THR 36 HB -0.10 0.00 0.09 -0.04 4.32 4.27 1denA10 THR 36 HG23 -0.15 -0.00 -0.16 -0.04 1.22 0.87 1denA10 TRP 37 H -0.29 0.28 -0.01 -0.55 7.97 7.41 1denA10 TRP 37 HA -0.43 0.02 0.73 -0.75 4.62 4.18 1denA10 TRP 37 HB2 -0.95 -0.01 -0.13 -0.04 3.23 2.11 1denA10 TRP 37 HB3 -0.43 0.20 0.10 -0.04 3.23 3.05 1denA10 TRP 37 HD1 -0.12 -0.14 0.04 -0.04 7.22 6.96 1denA10 TRP 37 HE1 -0.06 0.38 -0.03 -0.04 10.20 10.45 1denA10 TRP 37 HE3 -0.05 0.04 -0.12 -0.04 7.59 7.41 1denA10 TRP 37 HZ2 -0.03 -0.07 -0.14 -0.04 7.44 7.16 1denA10 TRP 37 HZ3 0.01 -0.05 -0.09 -0.04 7.13 6.95 1denA10 TRP 37 HH2 -0.01 -0.04 -0.07 -0.04 7.19 7.03 1denA10 SER 38 H -0.23 -0.01 -0.06 -0.55 8.46 7.61 1denA10 SER 38 HA -0.42 0.06 0.09 -0.75 4.49 3.46 1denA10 SER 38 HB2 -0.16 0.04 -0.47 -0.04 3.95 3.32 1denA10 SER 38 HB3 -0.21 -0.16 -0.12 -0.04 3.93 3.40 1denA10 GLY 39 H -0.12 0.39 -0.12 -0.55 8.43 8.03 1denA10 GLY 39 HA2 0.02 0.08 0.25 -0.51 4.01 3.86 1denA10 GLY 39 HA3 -0.09 -0.02 0.25 -0.51 4.01 3.64 1denA10 CYS 40 H 0.07 0.11 0.01 -0.55 8.50 8.15 1denA10 CYS 40 HA 0.11 0.02 0.38 -0.75 4.58 4.34 1denA10 CYS 40 HB2 0.04 0.01 0.04 -0.04 2.97 3.02 1denA10 CYS 40 HB3 0.06 -0.02 0.11 -0.04 2.97 3.08 1denA10 GLY 41 H 0.08 0.28 0.30 -0.55 8.43 8.55 1denA10 GLY 41 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1denA10 GLY 41 HA3 0.01 0.02 0.58 -0.51 4.01 4.11 1denA10 GLY 42 H -0.00 0.04 0.14 -0.55 8.43 8.06 1denA10 GLY 42 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.78 1denA10 GLY 42 HA3 0.01 0.13 0.42 -0.51 4.01 4.06 1denA10 ASN 43 H -0.04 0.09 0.14 -0.55 8.53 8.17 1denA10 ASN 43 HA -0.04 0.08 0.61 -0.75 4.76 4.65 1denA10 ASN 43 HB2 -0.04 0.20 0.06 -0.04 2.88 3.06 1denA10 ASN 43 HB3 -0.02 -0.17 0.22 -0.04 2.79 2.78 1denA10 ASN 43 HD21 -0.04 0.57 0.27 -0.04 7.03 7.79 1denA10 ASN 43 HD22 0.01 -0.17 0.04 -0.04 7.74 7.58 1denA10 SER 44 H -0.07 0.09 0.08 -0.55 8.46 8.02 1denA10 SER 44 HA -0.19 0.19 0.65 -0.75 4.49 4.39 1denA10 SER 44 HB2 -0.09 0.00 0.25 -0.04 3.95 4.07 1denA10 SER 44 HB3 -0.18 0.01 0.20 -0.04 3.93 3.92 1denA10 ASN 45 H -0.21 0.19 0.16 -0.55 8.53 8.12 1denA10 ASN 45 HA -0.54 0.06 0.30 -0.75 4.76 3.83 1denA10 ASN 45 HB2 0.03 0.06 -0.02 -0.04 2.88 2.91 1denA10 ASN 45 HB3 -0.08 0.04 -0.49 -0.04 2.79 2.23 1denA10 ASN 45 HD21 0.35 0.14 0.13 -0.04 7.03 7.60 1denA10 ASN 45 HD22 0.36 -0.07 0.14 -0.04 7.74 8.13 1denA10 ARG 46 H -0.58 0.01 -0.78 -0.55 8.46 6.55 1denA10 ARG 46 HA -0.05 0.16 0.63 -0.75 4.34 4.33 1denA10 ARG 46 HB2 -0.30 0.24 -0.00 -0.04 1.90 1.79 1denA10 ARG 46 HB3 -0.47 -0.09 0.08 -0.04 1.80 1.28 1denA10 ARG 46 HG2 -0.57 -0.11 -0.25 -0.04 1.67 0.70 1denA10 ARG 46 HG3 -0.75 0.02 -0.06 -0.04 1.67 0.84 1denA10 ARG 46 HD2 -0.86 -0.07 -0.03 -0.04 3.22 2.22 1denA10 ARG 46 HD3 -2.79 -0.02 -0.09 -0.04 3.22 0.29 1denA10 PHE 47 H 0.24 0.73 0.23 -0.55 8.34 8.99 1denA10 PHE 47 HA 0.05 0.08 0.77 -0.75 4.62 4.76 1denA10 PHE 47 HB2 0.15 0.03 -0.07 -0.04 3.15 3.23 1denA10 PHE 47 HB3 0.06 -0.24 -0.15 -0.04 3.06 2.70 1denA10 PHE 47 HD2 -0.01 0.10 -0.24 -0.04 7.28 7.09 1denA10 PHE 47 HE2 -0.03 0.02 -0.03 -0.04 7.38 7.30 1denA10 PHE 47 HZ -0.04 0.01 -0.23 -0.04 7.32 7.02 1denA10 LYS 48 H 0.20 0.18 0.10 -0.55 8.42 8.34 1denA10 LYS 48 HA 0.34 0.20 0.52 -0.75 4.32 4.63 1denA10 LYS 48 HB2 0.15 -0.10 0.16 -0.04 1.87 2.04 1denA10 LYS 48 HB3 0.19 0.10 -0.00 -0.04 1.79 2.04 1denA10 LYS 48 HG2 0.28 0.11 -0.06 -0.04 1.46 1.75 1denA10 LYS 48 HG3 0.07 -0.03 -0.11 -0.04 1.46 1.35 1denA10 LYS 48 HD2 0.16 0.02 -0.01 -0.04 1.69 1.82 1denA10 LYS 48 HD3 0.15 0.07 -0.05 -0.04 1.68 1.80 1denA10 LYS 48 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1denA10 LYS 48 HE3 0.07 -0.08 0.02 -0.04 2.99 2.96 1denA10 THR 49 H 0.16 0.03 0.09 -0.55 8.28 8.02 1denA10 THR 49 HA 0.13 0.29 0.57 -0.75 4.39 4.62 1denA10 THR 49 HB 0.04 0.12 0.16 -0.04 4.32 4.60 1denA10 THR 49 HG23 0.08 0.04 0.04 -0.04 1.22 1.35 1denA10 ILE 50 H 0.08 0.05 -0.41 -0.55 8.25 7.42 1denA10 ILE 50 HA -0.22 0.02 0.20 -0.75 4.18 3.42 1denA10 ILE 50 HB -0.67 0.13 -0.33 -0.04 1.89 0.97 1denA10 ILE 50 HG12 -0.42 -0.16 0.10 -0.04 1.49 0.96 1denA10 ILE 50 HG13 -1.34 0.02 -0.04 -0.04 1.21 -0.19 1denA10 ILE 50 HG23 -0.21 0.02 -0.00 -0.04 0.93 0.70 1denA10 ILE 50 HD13 -0.63 0.07 0.01 -0.04 0.88 0.29 1denA10 GLU 51 H -0.05 0.05 -0.75 -0.55 8.60 7.30 1denA10 GLU 51 HA -0.08 0.18 0.46 -0.75 4.29 4.09 1denA10 GLU 51 HB2 -0.02 -0.09 0.03 -0.04 2.09 1.97 1denA10 GLU 51 HB3 -0.03 0.09 -0.03 -0.04 1.99 1.98 1denA10 GLU 51 HG2 -0.06 0.08 0.01 -0.04 2.34 2.34 1denA10 GLU 51 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 1denA10 GLU 52 H -0.01 -0.03 -0.13 -0.55 8.60 7.88 1denA10 GLU 52 HA -0.00 0.18 0.32 -0.75 4.29 4.04 1denA10 GLU 52 HB2 0.06 -0.07 0.09 -0.04 2.09 2.13 1denA10 GLU 52 HB3 0.15 -0.08 -0.06 -0.04 1.99 1.96 1denA10 GLU 52 HG2 0.09 0.01 0.03 -0.04 2.34 2.42 1denA10 GLU 52 HG3 0.12 0.09 0.01 -0.04 2.34 2.51 1denA10 CYS 53 H -0.12 -0.04 -0.83 -0.55 8.50 6.96 1denA10 CYS 53 HA -1.18 0.14 0.45 -0.75 4.58 3.23 1denA10 CYS 53 HB2 -0.28 -0.12 -0.08 -0.04 2.97 2.45 1denA10 CYS 53 HB3 -0.30 0.18 0.06 -0.04 2.97 2.87 1denA10 ARG 54 H -0.20 0.47 -0.04 -0.55 8.46 8.14 1denA10 ARG 54 HA -0.21 -0.04 0.26 -0.75 4.34 3.60 1denA10 ARG 54 HB2 -0.10 0.07 0.17 -0.04 1.90 1.99 1denA10 ARG 54 HB3 -0.09 0.03 0.09 -0.04 1.80 1.79 1denA10 ARG 54 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.56 1denA10 ARG 54 HG3 -0.12 0.08 0.13 -0.04 1.67 1.72 1denA10 ARG 54 HD2 -0.05 0.05 0.03 -0.04 3.22 3.21 1denA10 ARG 54 HD3 -0.06 -0.04 0.05 -0.04 3.22 3.13 1denA10 ARG 55 H -0.13 0.32 -0.46 -0.55 8.46 7.63 1denA10 ARG 55 HA -0.07 0.03 0.32 -0.75 4.34 3.86 1denA10 ARG 55 HB2 -0.06 0.09 -0.02 -0.04 1.90 1.87 1denA10 ARG 55 HB3 -0.04 0.03 -0.11 -0.04 1.80 1.63 1denA10 ARG 55 HG2 -0.05 0.06 -0.11 -0.04 1.67 1.53 1denA10 ARG 55 HG3 -0.02 -0.14 -0.12 -0.04 1.67 1.34 1denA10 ARG 55 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1denA10 ARG 55 HD3 -0.03 0.04 0.01 -0.04 3.22 3.20 1denA10 THR 56 H -0.18 0.11 -0.32 -0.55 8.28 7.35 1denA10 THR 56 HA -0.10 0.35 0.79 -0.75 4.39 4.68 1denA10 THR 56 HB -0.05 -0.03 -0.10 -0.04 4.32 4.10 1denA10 THR 56 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.04 1denA10 CYS 57 H -0.34 0.41 0.10 -0.55 8.50 8.11 1denA10 CYS 57 HA -0.45 0.10 0.61 -0.75 4.58 4.09 1denA10 CYS 57 HB2 -0.79 -0.01 -0.17 -0.04 2.97 1.96 1denA10 CYS 57 HB3 -1.43 -0.02 -0.00 -0.04 2.97 1.48 1denA10 ILE 58 H -0.30 0.23 -0.16 -0.55 8.25 7.48 1denA10 ILE 58 HA -0.12 0.08 0.37 -0.75 4.18 3.76 1denA10 ILE 58 HB -0.11 0.24 0.16 -0.04 1.89 2.14 1denA10 ILE 58 HG12 -0.05 -0.18 -0.11 -0.04 1.49 1.11 1denA10 ILE 58 HG13 -0.04 -0.02 0.03 -0.04 1.21 1.14 1denA10 ILE 58 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.74 1denA10 ILE 58 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.85 1denA10 ARG 59 H -0.13 0.07 -0.21 -0.55 8.46 7.64 1denA10 ARG 59 HA -0.06 0.05 0.20 -0.75 4.34 3.78 1denA10 ARG 59 HB2 -0.08 -0.04 -0.06 -0.04 1.90 1.69 1denA10 ARG 59 HB3 -0.05 -0.00 0.06 -0.04 1.80 1.76 1denA10 ARG 59 HG2 -0.14 -0.04 -0.45 -0.04 1.67 1.00 1denA10 ARG 59 HG3 -0.08 -0.07 -0.09 -0.04 1.67 1.39 1denA10 ARG 59 HD2 -0.07 0.35 -0.00 -0.04 3.22 3.45 1denA10 ARG 59 HD3 -0.06 -0.09 -0.06 -0.04 3.22 2.98 1denA10 LYS 60 H -0.04 0.09 0.04 -0.55 8.42 7.96 1denA10 LYS 60 HA -0.01 0.21 0.62 -0.75 4.32 4.39 1denA10 LYS 60 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.85 1denA10 LYS 60 HB3 -0.01 0.02 0.07 -0.04 1.79 1.82 1denA10 LYS 60 HG2 -0.01 0.06 -0.06 -0.04 1.46 1.40 1denA10 LYS 60 HG3 -0.02 -0.05 -0.26 -0.04 1.46 1.09 1denA10 LYS 60 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 1denA10 LYS 60 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1denA10 LYS 60 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 1denA10 LYS 60 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92