============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 1 1.000 -16.323 28.711 6.604 -99.200 -91.000 TYR 5 0.840 -8.884 16.392 7.849 -99.200 -91.000 PHE 24 1.000 -5.949 28.343 -0.818 -99.200 -91.000 TYR 37 0.840 3.001 16.197 -0.949 -99.200 -91.000 TRP 41 1.040 -4.758 21.888 -5.458 -99.200 -91.000 TRP6 41 1.020 -2.479 22.214 -4.880 -99.200 -91.000 PHE 43 1.000 -13.178 21.668 -7.298 -99.200 -91.000 HIS 45 0.900 -3.617 26.154 -9.868 -99.200 -91.000 PHE 48 1.000 -2.220 12.407 -12.977 -99.200 -91.000 TYR 62 0.840 -5.269 14.696 -9.394 -99.200 -91.000 TYR 63 0.840 -11.768 12.690 -4.033 -99.200 -91.000 PHE 72 1.000 -12.273 10.541 3.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofsA1 PHE 0 HA 0.03 -0.01 0.16 -0.75 4.62 4.05 2ofsA1 PHE 0 HB2 0.03 0.16 -0.01 -0.04 3.15 3.29 2ofsA1 PHE 0 HB3 0.02 -0.05 0.01 -0.04 3.06 3.00 2ofsA1 PHE 0 HD2 0.01 -0.01 -0.33 -0.04 7.28 6.92 2ofsA1 PHE 0 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.24 2ofsA1 PHE 0 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 2ofsA1 LEU 1 H 0.22 0.22 0.08 -0.55 8.37 8.36 2ofsA1 LEU 1 HA 0.10 0.13 0.79 -0.75 4.35 4.62 2ofsA1 LEU 1 HB2 0.10 0.08 -0.06 -0.04 1.64 1.72 2ofsA1 LEU 1 HB3 0.09 -0.07 -0.23 -0.04 1.64 1.39 2ofsA1 LEU 1 HG 0.06 0.11 -0.14 -0.04 1.64 1.63 2ofsA1 LEU 1 HD13 0.01 -0.02 -0.43 -0.04 0.93 0.45 2ofsA1 LEU 1 HD23 0.04 -0.02 -0.36 -0.04 0.89 0.51 2ofsA1 GLN 2 H 0.10 0.11 0.13 -0.55 8.47 8.27 2ofsA1 GLN 2 HA 0.05 0.32 1.14 -0.75 4.36 5.10 2ofsA1 GLN 2 HB2 0.02 -0.19 0.07 -0.04 2.15 2.01 2ofsA1 GLN 2 HB3 -0.02 0.08 -0.02 -0.04 2.02 2.02 2ofsA1 GLN 2 HG2 0.16 0.05 -0.09 -0.04 2.40 2.48 2ofsA1 GLN 2 HG3 0.25 0.00 -0.08 -0.04 2.39 2.52 2ofsA1 GLN 2 HE21 0.07 0.01 -0.07 -0.04 6.97 6.94 2ofsA1 GLN 2 HE22 0.11 -0.02 -0.04 -0.04 7.69 7.70 2ofsA1 CYS 3 H -0.06 0.61 0.28 -0.55 8.50 8.78 2ofsA1 CYS 3 HA -0.11 -0.06 0.75 -0.75 4.58 4.40 2ofsA1 CYS 3 HB2 -0.05 -0.03 -0.23 -0.04 2.97 2.61 2ofsA1 CYS 3 HB3 -0.03 0.15 -0.11 -0.04 2.97 2.95 2ofsA1 TYR 4 H -0.13 0.06 0.03 -0.55 8.29 7.70 2ofsA1 TYR 4 HA 0.01 0.27 0.63 -0.75 4.56 4.71 2ofsA1 TYR 4 HB2 0.02 0.03 0.00 -0.04 3.06 3.08 2ofsA1 TYR 4 HB3 0.01 0.03 -0.21 -0.04 2.98 2.77 2ofsA1 TYR 4 HD2 0.05 -0.02 -0.47 -0.04 7.15 6.67 2ofsA1 TYR 4 HE2 0.10 0.07 -0.10 -0.04 6.85 6.89 2ofsA1 ASN 5 H 0.09 0.70 0.12 -0.55 8.53 8.90 2ofsA1 ASN 5 HA 0.03 0.30 0.65 -0.75 4.76 4.99 2ofsA1 ASN 5 HB2 -0.04 -0.07 -0.32 -0.04 2.88 2.41 2ofsA1 ASN 5 HB3 -0.02 0.02 0.04 -0.04 2.79 2.79 2ofsA1 ASN 5 HD21 -0.04 0.02 -0.08 -0.04 7.03 6.89 2ofsA1 ASN 5 HD22 -0.03 -0.01 -0.07 -0.04 7.74 7.60 2ofsA1 CYS 6 H 0.03 0.67 0.23 -0.55 8.50 8.88 2ofsA1 CYS 6 HA 0.02 0.16 0.92 -0.75 4.58 4.93 2ofsA1 CYS 6 HB2 -0.00 0.02 0.15 -0.04 2.97 3.09 2ofsA1 CYS 6 HB3 -0.01 0.08 0.09 -0.04 2.97 3.10 2ofsA1 PRO 7 HA 0.05 0.07 0.44 -0.51 4.44 4.49 2ofsA1 PRO 7 HB2 0.03 0.04 -0.02 -0.04 2.28 2.29 2ofsA1 PRO 7 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2ofsA1 PRO 7 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2ofsA1 PRO 7 HG3 0.02 0.03 0.10 -0.04 2.03 2.13 2ofsA1 PRO 7 HD2 0.01 0.07 0.29 -0.04 3.68 4.01 2ofsA1 PRO 7 HD3 0.02 0.15 0.14 -0.04 3.65 3.92 2ofsA1 ASN 8 H 0.01 0.10 -0.16 -0.55 8.53 7.93 2ofsA1 ASN 8 HA 0.05 0.24 0.86 -0.75 4.76 5.16 2ofsA1 ASN 8 HB2 -0.01 -0.08 -0.01 -0.04 2.88 2.75 2ofsA1 ASN 8 HB3 -0.01 0.09 0.05 -0.04 2.79 2.87 2ofsA1 ASN 8 HD21 0.05 -0.04 -0.02 -0.04 7.03 6.98 2ofsA1 ASN 8 HD22 0.06 0.06 0.10 -0.04 7.74 7.92 2ofsA1 PRO 9 HA -0.36 0.21 0.51 -0.51 4.44 4.29 2ofsA1 PRO 9 HB2 -0.43 -0.10 -0.03 -0.04 2.28 1.69 2ofsA1 PRO 9 HB3 -1.47 0.02 -0.09 -0.04 2.02 0.44 2ofsA1 PRO 9 HG2 -0.15 -0.01 0.10 -0.04 2.03 1.93 2ofsA1 PRO 9 HG3 -0.19 0.07 0.05 -0.04 2.03 1.93 2ofsA1 PRO 9 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2ofsA1 PRO 9 HD3 0.03 0.18 0.16 -0.04 3.65 3.98 2ofsA1 THR 10 H -0.17 0.52 0.39 -0.55 8.28 8.47 2ofsA1 THR 10 HA -0.09 0.12 0.65 -0.75 4.39 4.32 2ofsA1 THR 10 HB -0.06 0.18 -0.19 -0.04 4.32 4.21 2ofsA1 THR 10 HG23 -0.06 -0.03 -0.17 -0.04 1.22 0.92 2ofsA1 ALA 11 H -0.06 0.14 0.15 -0.55 8.40 8.08 2ofsA1 ALA 11 HA -0.06 0.16 0.41 -0.75 4.34 4.10 2ofsA1 ALA 11 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 2ofsA1 ASP 12 H -0.05 0.05 -0.21 -0.55 8.40 7.65 2ofsA1 ASP 12 HA -0.08 0.21 0.79 -0.75 4.63 4.79 2ofsA1 ASP 12 HB2 -0.05 0.05 -0.20 -0.04 2.71 2.48 2ofsA1 ASP 12 HB3 -0.05 -0.03 0.09 -0.04 2.70 2.67 2ofsA1 CYS 13 H -0.08 0.29 -0.13 -0.55 8.50 8.03 2ofsA1 CYS 13 HA -0.04 0.02 0.57 -0.75 4.58 4.37 2ofsA1 CYS 13 HB2 -0.04 0.08 0.05 -0.04 2.97 3.01 2ofsA1 CYS 13 HB3 -0.05 0.05 0.08 -0.04 2.97 3.01 2ofsA1 LYS 14 H -0.02 0.16 0.21 -0.55 8.42 8.21 2ofsA1 LYS 14 HA -0.19 0.15 0.52 -0.75 4.32 4.04 2ofsA1 LYS 14 HB2 -0.06 0.11 -0.09 -0.04 1.87 1.79 2ofsA1 LYS 14 HB3 -0.00 0.01 0.03 -0.04 1.79 1.78 2ofsA1 LYS 14 HG2 0.04 -0.03 0.11 -0.04 1.46 1.54 2ofsA1 LYS 14 HG3 -0.04 0.00 0.00 -0.04 1.46 1.38 2ofsA1 LYS 14 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 2ofsA1 LYS 14 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 2ofsA1 LYS 14 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2ofsA1 LYS 14 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 2ofsA1 THR 15 H 0.07 0.02 -0.11 -0.55 8.28 7.71 2ofsA1 THR 15 HA 0.08 0.10 0.51 -0.75 4.39 4.32 2ofsA1 THR 15 HB 0.06 0.04 0.10 -0.04 4.32 4.48 2ofsA1 THR 15 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 2ofsA1 ALA 16 H 0.10 0.25 0.26 -0.55 8.40 8.46 2ofsA1 ALA 16 HA -0.06 0.08 0.51 -0.75 4.34 4.12 2ofsA1 ALA 16 HB3 -0.01 0.00 0.02 -0.04 1.41 1.38 2ofsA1 VAL 17 H -0.05 0.65 0.34 -0.55 8.24 8.62 2ofsA1 VAL 17 HA -0.03 0.19 0.91 -0.75 4.13 4.44 2ofsA1 VAL 17 HB -0.03 0.03 0.01 -0.04 2.12 2.09 2ofsA1 VAL 17 HG13 -0.00 0.04 -0.17 -0.04 0.97 0.80 2ofsA1 VAL 17 HG23 -0.05 0.01 -0.22 -0.04 0.95 0.66 2ofsA1 GLN 18 H -0.09 0.18 0.10 -0.55 8.47 8.11 2ofsA1 GLN 18 HA -0.07 0.13 0.82 -0.75 4.36 4.48 2ofsA1 GLN 18 HB2 -0.29 -0.04 0.15 -0.04 2.15 1.93 2ofsA1 GLN 18 HB3 -0.73 0.10 -0.00 -0.04 2.02 1.36 2ofsA1 GLN 18 HG2 -0.51 0.02 -0.02 -0.04 2.40 1.84 2ofsA1 GLN 18 HG3 -0.26 0.02 -0.06 -0.04 2.39 2.05 2ofsA1 GLN 18 HE21 -0.04 0.06 -0.19 -0.04 6.97 6.76 2ofsA1 GLN 18 HE22 -0.04 0.01 -0.24 -0.04 7.69 7.38 2ofsA1 CYS 19 H 0.05 0.60 0.23 -0.55 8.50 8.83 2ofsA1 CYS 19 HA 0.04 -0.04 0.39 -0.75 4.58 4.22 2ofsA1 CYS 19 HB2 0.15 0.09 0.07 -0.04 2.97 3.24 2ofsA1 CYS 19 HB3 0.21 -0.05 0.08 -0.04 2.97 3.16 2ofsA1 SER 20 H 0.26 0.05 0.17 -0.55 8.46 8.40 2ofsA1 SER 20 HA 0.08 0.11 0.54 -0.75 4.49 4.47 2ofsA1 SER 20 HB2 0.18 -0.03 0.05 -0.04 3.95 4.12 2ofsA1 SER 20 HB3 -0.00 -0.13 0.09 -0.04 3.93 3.85 2ofsA1 SER 21 H 0.03 0.13 0.17 -0.55 8.46 8.25 2ofsA1 SER 21 HA 0.06 0.20 0.41 -0.75 4.49 4.41 2ofsA1 SER 21 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 2ofsA1 SER 21 HB3 0.03 0.03 0.14 -0.04 3.93 4.09 2ofsA1 ASP 22 H -0.14 -0.04 -0.36 -0.55 8.40 7.31 2ofsA1 ASP 22 HA -0.22 0.06 0.42 -0.75 4.63 4.14 2ofsA1 ASP 22 HB2 -0.85 -0.04 -0.06 -0.04 2.71 1.72 2ofsA1 ASP 22 HB3 -0.76 0.01 -0.07 -0.04 2.70 1.84 2ofsA1 PHE 23 H -0.00 0.47 -0.39 -0.55 8.34 7.87 2ofsA1 PHE 23 HA -0.05 0.09 0.73 -0.75 4.62 4.64 2ofsA1 PHE 23 HB2 0.01 0.04 0.04 -0.04 3.15 3.21 2ofsA1 PHE 23 HB3 0.01 0.07 0.09 -0.04 3.06 3.18 2ofsA1 PHE 23 HD2 -0.03 -0.02 -0.21 -0.04 7.28 6.98 2ofsA1 PHE 23 HE2 -0.04 -0.00 -0.09 -0.04 7.38 7.20 2ofsA1 PHE 23 HZ -0.01 0.03 -0.07 -0.04 7.32 7.23 2ofsA1 ASP 24 H 0.08 0.15 0.38 -0.55 8.40 8.45 2ofsA1 ASP 24 HA 0.09 0.26 0.89 -0.75 4.63 5.12 2ofsA1 ASP 24 HB2 0.19 0.01 0.17 -0.04 2.71 3.04 2ofsA1 ASP 24 HB3 0.08 0.12 -0.06 -0.04 2.70 2.80 2ofsA1 ALA 25 H -0.01 0.42 0.16 -0.55 8.40 8.42 2ofsA1 ALA 25 HA -0.36 0.31 0.83 -0.75 4.34 4.37 2ofsA1 ALA 25 HB3 -1.00 -0.04 -0.30 -0.04 1.41 0.03 2ofsA1 CYS 26 H -0.16 0.70 0.37 -0.55 8.50 8.86 2ofsA1 CYS 26 HA -0.03 0.25 1.07 -0.75 4.58 5.12 2ofsA1 CYS 26 HB2 -0.04 -0.08 0.02 -0.04 2.97 2.83 2ofsA1 CYS 26 HB3 -0.02 0.05 0.03 -0.04 2.97 2.98 2ofsA1 LEU 27 H -0.07 0.76 0.30 -0.55 8.37 8.81 2ofsA1 LEU 27 HA -0.19 0.28 1.13 -0.75 4.35 4.81 2ofsA1 LEU 27 HB2 -0.71 -0.09 -0.20 -0.04 1.64 0.60 2ofsA1 LEU 27 HB3 -0.51 -0.01 -0.02 -0.04 1.64 1.06 2ofsA1 LEU 27 HG -0.44 0.02 -0.45 -0.04 1.64 0.73 2ofsA1 LEU 27 HD13 -0.43 0.02 -0.13 -0.04 0.93 0.35 2ofsA1 LEU 27 HD23 -1.85 -0.01 -0.18 -0.04 0.89 -1.19 2ofsA1 ILE 28 H -0.06 0.64 0.33 -0.55 8.25 8.62 2ofsA1 ILE 28 HA -0.04 0.37 0.77 -0.75 4.18 4.54 2ofsA1 ILE 28 HB 0.00 0.16 0.02 -0.04 1.89 2.03 2ofsA1 ILE 28 HG12 -0.05 0.00 -0.16 -0.04 1.49 1.24 2ofsA1 ILE 28 HG13 -0.01 -0.06 -0.36 -0.04 1.21 0.74 2ofsA1 ILE 28 HG23 0.06 -0.03 -0.04 -0.04 0.93 0.88 2ofsA1 ILE 28 HD13 -0.01 0.05 -0.06 -0.04 0.88 0.83 2ofsA1 THR 29 H 0.01 0.70 0.29 -0.55 8.28 8.73 2ofsA1 THR 29 HA 0.03 0.24 1.06 -0.75 4.39 4.97 2ofsA1 THR 29 HB -0.03 -0.06 0.02 -0.04 4.32 4.22 2ofsA1 THR 29 HG23 0.00 0.01 -0.28 -0.04 1.22 0.92 2ofsA1 LYS 30 H 0.06 0.73 0.32 -0.55 8.42 8.97 2ofsA1 LYS 30 HA 0.07 0.28 1.02 -0.75 4.32 4.93 2ofsA1 LYS 30 HB2 0.03 -0.05 0.15 -0.04 1.87 1.96 2ofsA1 LYS 30 HB3 0.03 0.05 0.01 -0.04 1.79 1.83 2ofsA1 LYS 30 HG2 0.00 0.05 -0.04 -0.04 1.46 1.43 2ofsA1 LYS 30 HG3 0.01 -0.02 -0.22 -0.04 1.46 1.19 2ofsA1 LYS 30 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.52 2ofsA1 LYS 30 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.54 2ofsA1 LYS 30 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 2ofsA1 LYS 30 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.88 2ofsA1 ALA 31 H 0.11 0.62 0.04 -0.55 8.40 8.62 2ofsA1 ALA 31 HA 0.08 0.11 0.91 -0.75 4.34 4.69 2ofsA1 ALA 31 HB3 0.13 0.00 0.04 -0.04 1.41 1.55 2ofsA1 GLY 32 H 0.04 0.14 -0.01 -0.55 8.43 8.06 2ofsA1 GLY 32 HA2 0.02 0.03 0.31 -0.51 4.01 3.85 2ofsA1 GLY 32 HA3 0.02 0.02 0.63 -0.51 4.01 4.17 2ofsA1 LEU 33 H 0.01 0.09 0.17 -0.55 8.37 8.09 2ofsA1 LEU 33 HA -0.01 0.29 0.92 -0.75 4.35 4.80 2ofsA1 LEU 33 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 2ofsA1 LEU 33 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.53 2ofsA1 LEU 33 HG -0.01 -0.00 -0.03 -0.04 1.64 1.55 2ofsA1 LEU 33 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 2ofsA1 LEU 33 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 2ofsA1 GLN 34 H -0.00 0.23 -0.00 -0.55 8.47 8.15 2ofsA1 GLN 34 HA -0.11 0.10 0.79 -0.75 4.36 4.39 2ofsA1 GLN 34 HB2 -0.25 0.01 -0.01 -0.04 2.15 1.86 2ofsA1 GLN 34 HB3 -0.06 -0.02 0.07 -0.04 2.02 1.96 2ofsA1 GLN 34 HG2 0.05 0.39 0.26 -0.04 2.40 3.06 2ofsA1 GLN 34 HG3 0.18 -0.04 -0.03 -0.04 2.39 2.46 2ofsA1 GLN 34 HE21 0.06 -0.05 0.03 -0.04 6.97 6.97 2ofsA1 GLN 34 HE22 0.06 0.20 0.08 -0.04 7.69 8.00 2ofsA1 VAL 35 H -0.22 0.16 0.06 -0.55 8.24 7.69 2ofsA1 VAL 35 HA -0.04 0.31 1.04 -0.75 4.13 4.69 2ofsA1 VAL 35 HB -0.10 0.16 0.15 -0.04 2.12 2.30 2ofsA1 VAL 35 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 2ofsA1 VAL 35 HG23 -0.05 0.02 -0.19 -0.04 0.95 0.69 2ofsA1 TYR 36 H 0.13 0.74 0.33 -0.55 8.29 8.94 2ofsA1 TYR 36 HA -0.05 0.12 0.90 -0.75 4.56 4.77 2ofsA1 TYR 36 HB2 -0.14 -0.08 0.07 -0.04 3.06 2.86 2ofsA1 TYR 36 HB3 -0.14 0.05 -0.10 -0.04 2.98 2.75 2ofsA1 TYR 36 HD2 -0.05 0.06 -0.13 -0.04 7.15 7.00 2ofsA1 TYR 36 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.75 2ofsA1 ASN 37 H 0.02 0.25 0.13 -0.55 8.53 8.38 2ofsA1 ASN 37 HA -0.01 0.38 0.96 -0.75 4.76 5.34 2ofsA1 ASN 37 HB2 0.04 -0.18 -0.02 -0.04 2.88 2.68 2ofsA1 ASN 37 HB3 0.10 0.10 0.02 -0.04 2.79 2.97 2ofsA1 ASN 37 HD21 -0.01 -0.12 -0.05 -0.04 7.03 6.80 2ofsA1 ASN 37 HD22 0.07 0.34 0.12 -0.04 7.74 8.23 2ofsA1 LYS 38 H -0.05 0.53 0.31 -0.55 8.42 8.65 2ofsA1 LYS 38 HA -0.00 0.04 0.96 -0.75 4.32 4.57 2ofsA1 LYS 38 HB2 -0.12 -0.08 -0.15 -0.04 1.87 1.46 2ofsA1 LYS 38 HB3 0.22 0.23 -0.07 -0.04 1.79 2.12 2ofsA1 LYS 38 HG2 0.09 -0.01 0.01 -0.04 1.46 1.50 2ofsA1 LYS 38 HG3 0.05 0.19 -0.49 -0.04 1.46 1.17 2ofsA1 LYS 38 HD2 -0.07 -0.10 -0.20 -0.04 1.69 1.28 2ofsA1 LYS 38 HD3 0.25 0.00 -0.09 -0.04 1.68 1.81 2ofsA1 LYS 38 HE2 0.20 -0.08 -0.13 -0.04 2.99 2.94 2ofsA1 LYS 38 HE3 0.20 -0.01 -0.07 -0.04 2.99 3.07 2ofsA1 CYS 39 H -0.14 0.11 0.11 -0.55 8.50 8.03 2ofsA1 CYS 39 HA -0.13 0.11 0.74 -0.75 4.58 4.54 2ofsA1 CYS 39 HB2 -0.91 -0.00 0.10 -0.04 2.97 2.12 2ofsA1 CYS 39 HB3 -0.99 0.01 0.02 -0.04 2.97 1.97 2ofsA1 TRP 40 H 0.09 0.56 0.27 -0.55 7.97 8.35 2ofsA1 TRP 40 HA 0.07 0.18 0.67 -0.75 4.62 4.79 2ofsA1 TRP 40 HB2 -0.10 0.06 -0.55 -0.04 3.23 2.60 2ofsA1 TRP 40 HB3 -0.13 -0.05 -0.41 -0.04 3.23 2.59 2ofsA1 TRP 40 HD1 -0.09 -0.01 -0.33 -0.04 7.22 6.75 2ofsA1 TRP 40 HE1 -0.05 0.32 -0.27 -0.04 10.20 10.16 2ofsA1 TRP 40 HE3 -0.05 0.18 -0.09 -0.04 7.59 7.59 2ofsA1 TRP 40 HZ2 -0.11 0.05 -0.14 -0.04 7.44 7.21 2ofsA1 TRP 40 HZ3 -0.02 0.04 -0.07 -0.04 7.13 7.04 2ofsA1 TRP 40 HH2 -0.09 0.04 -0.07 -0.04 7.19 7.03 2ofsA1 LYS 41 H -0.60 0.30 0.04 -0.55 8.42 7.61 2ofsA1 LYS 41 HA -0.07 0.04 0.91 -0.75 4.32 4.45 2ofsA1 LYS 41 HB2 -0.56 0.01 0.05 -0.04 1.87 1.34 2ofsA1 LYS 41 HB3 -0.34 -0.05 0.01 -0.04 1.79 1.37 2ofsA1 LYS 41 HG2 -0.16 0.20 0.03 -0.04 1.46 1.50 2ofsA1 LYS 41 HG3 -0.04 -0.05 -0.38 -0.04 1.46 0.95 2ofsA1 LYS 41 HD2 -0.27 -0.01 -0.07 -0.04 1.69 1.29 2ofsA1 LYS 41 HD3 -0.35 -0.02 -0.03 -0.04 1.68 1.23 2ofsA1 LYS 41 HE2 -0.33 0.25 -0.02 -0.04 2.99 2.84 2ofsA1 LYS 41 HE3 -0.37 -0.04 -0.15 -0.04 2.99 2.39 2ofsA1 PHE 42 H 0.04 0.23 0.05 -0.55 8.34 8.11 2ofsA1 PHE 42 HA 0.09 0.10 0.34 -0.75 4.62 4.39 2ofsA1 PHE 42 HB2 -0.01 0.01 0.07 -0.04 3.15 3.17 2ofsA1 PHE 42 HB3 0.00 0.07 -0.06 -0.04 3.06 3.03 2ofsA1 PHE 42 HD2 0.02 -0.00 -0.03 -0.04 7.28 7.23 2ofsA1 PHE 42 HE2 -0.01 0.10 -0.08 -0.04 7.38 7.35 2ofsA1 PHE 42 HZ -0.02 -0.09 -0.21 -0.04 7.32 6.96 2ofsA1 GLU 43 H -0.04 0.08 -0.25 -0.55 8.60 7.84 2ofsA1 GLU 43 HA 0.01 0.13 0.45 -0.75 4.29 4.12 2ofsA1 GLU 43 HB2 -0.11 0.04 0.05 -0.04 2.09 2.04 2ofsA1 GLU 43 HB3 -0.09 0.01 0.05 -0.04 1.99 1.93 2ofsA1 GLU 43 HG2 -0.35 -0.09 -0.04 -0.04 2.34 1.82 2ofsA1 GLU 43 HG3 -0.96 0.05 -0.25 -0.04 2.34 1.14 2ofsA1 HIS 44 H -0.12 0.40 -0.56 -0.55 8.41 7.58 2ofsA1 HIS 44 HA -0.00 0.16 0.79 -0.75 4.63 4.82 2ofsA1 HIS 44 HB2 -0.62 0.03 0.03 -0.04 3.26 2.66 2ofsA1 HIS 44 HB3 -0.12 -0.01 0.07 -0.04 3.20 3.11 2ofsA1 HIS 44 HD2 -0.65 0.00 -0.05 -0.04 6.97 6.23 2ofsA1 HIS 44 HE1 -0.10 0.02 -0.10 -0.04 7.75 7.53 2ofsA1 CYS 45 H 0.18 0.51 -0.37 -0.55 8.50 8.28 2ofsA1 CYS 45 HA 0.08 0.11 0.71 -0.75 4.58 4.73 2ofsA1 CYS 45 HB2 0.28 0.16 0.23 -0.04 2.97 3.60 2ofsA1 CYS 45 HB3 0.25 -0.03 0.10 -0.04 2.97 3.25 2ofsA1 ASN 46 H -0.10 0.48 -0.15 -0.55 8.53 8.22 2ofsA1 ASN 46 HA 0.03 0.16 0.42 -0.75 4.76 4.61 2ofsA1 ASN 46 HB2 0.10 -0.10 0.11 -0.04 2.88 2.95 2ofsA1 ASN 46 HB3 0.09 0.22 -0.04 -0.04 2.79 3.01 2ofsA1 ASN 46 HD21 0.11 0.15 -0.07 -0.04 7.03 7.17 2ofsA1 ASN 46 HD22 0.09 0.11 -0.42 -0.04 7.74 7.49 2ofsA1 PHE 47 H 0.17 0.21 0.13 -0.55 8.34 8.29 2ofsA1 PHE 47 HA -0.03 0.11 0.41 -0.75 4.62 4.36 2ofsA1 PHE 47 HB2 0.08 -0.02 0.17 -0.04 3.15 3.33 2ofsA1 PHE 47 HB3 0.05 0.08 0.00 -0.04 3.06 3.15 2ofsA1 PHE 47 HD2 0.11 -0.00 0.06 -0.04 7.28 7.41 2ofsA1 PHE 47 HE2 0.11 0.10 0.03 -0.04 7.38 7.58 2ofsA1 PHE 47 HZ 0.06 0.05 0.09 -0.04 7.32 7.47 2ofsA1 ASN 48 H 0.14 0.08 -0.09 -0.55 8.53 8.11 2ofsA1 ASN 48 HA 0.08 0.11 0.41 -0.75 4.76 4.61 2ofsA1 ASN 48 HB2 0.07 0.02 0.09 -0.04 2.88 3.02 2ofsA1 ASN 48 HB3 0.06 -0.03 0.07 -0.04 2.79 2.85 2ofsA1 ASN 48 HD21 0.01 0.03 -0.10 -0.04 7.03 6.92 2ofsA1 ASN 48 HD22 0.02 -0.01 -0.17 -0.04 7.74 7.54 2ofsA1 ASP 49 H 0.04 0.06 -0.26 -0.55 8.40 7.69 2ofsA1 ASP 49 HA -0.02 0.08 0.31 -0.75 4.63 4.24 2ofsA1 ASP 49 HB2 0.09 0.05 0.06 -0.04 2.71 2.88 2ofsA1 ASP 49 HB3 -0.08 0.03 0.05 -0.04 2.70 2.65 2ofsA1 VAL 50 H -0.04 0.47 -0.03 -0.55 8.24 8.09 2ofsA1 VAL 50 HA 0.14 0.08 0.54 -0.75 4.13 4.14 2ofsA1 VAL 50 HB -0.34 0.01 0.07 -0.04 2.12 1.82 2ofsA1 VAL 50 HG13 -0.31 -0.00 -0.20 -0.04 0.97 0.41 2ofsA1 VAL 50 HG23 -0.52 -0.00 0.02 -0.04 0.95 0.41 2ofsA1 THR 51 H 0.03 0.50 -0.05 -0.55 8.28 8.20 2ofsA1 THR 51 HA -0.01 0.04 0.33 -0.75 4.39 3.99 2ofsA1 THR 51 HB 0.04 0.13 0.13 -0.04 4.32 4.57 2ofsA1 THR 51 HG23 0.18 -0.02 0.10 -0.04 1.22 1.44 2ofsA1 THR 52 H 0.02 0.52 -0.07 -0.55 8.28 8.20 2ofsA1 THR 52 HA 0.00 0.04 0.41 -0.75 4.39 4.08 2ofsA1 THR 52 HB -0.01 -0.04 0.04 -0.04 4.32 4.27 2ofsA1 THR 52 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 2ofsA1 ARG 53 H 0.03 0.35 -0.30 -0.55 8.46 7.99 2ofsA1 ARG 53 HA 0.02 0.06 0.53 -0.75 4.34 4.19 2ofsA1 ARG 53 HB2 0.24 0.28 0.22 -0.04 1.90 2.60 2ofsA1 ARG 53 HB3 0.25 -0.06 0.02 -0.04 1.80 1.98 2ofsA1 ARG 53 HG2 -0.07 -0.04 0.04 -0.04 1.67 1.55 2ofsA1 ARG 53 HG3 -0.08 -0.06 0.03 -0.04 1.67 1.51 2ofsA1 ARG 53 HD2 -0.21 0.07 0.00 -0.04 3.22 3.04 2ofsA1 ARG 53 HD3 -0.39 -0.04 -0.01 -0.04 3.22 2.74 2ofsA1 LEU 54 H -0.04 0.44 -0.13 -0.55 8.37 8.09 2ofsA1 LEU 54 HA -0.12 0.14 0.73 -0.75 4.35 4.34 2ofsA1 LEU 54 HB2 -0.28 0.03 -0.01 -0.04 1.64 1.35 2ofsA1 LEU 54 HB3 -0.72 -0.06 -0.00 -0.04 1.64 0.82 2ofsA1 LEU 54 HG -0.27 0.11 -0.01 -0.04 1.64 1.43 2ofsA1 LEU 54 HD13 -0.83 -0.03 -0.13 -0.04 0.93 -0.11 2ofsA1 LEU 54 HD23 -0.39 0.01 -0.13 -0.04 0.89 0.33 2ofsA1 ARG 55 H -0.03 0.25 -0.31 -0.55 8.46 7.82 2ofsA1 ARG 55 HA -0.00 0.04 0.28 -0.75 4.34 3.90 2ofsA1 ARG 55 HB2 0.02 0.14 -0.03 -0.04 1.90 1.98 2ofsA1 ARG 55 HB3 0.01 -0.10 0.20 -0.04 1.80 1.87 2ofsA1 ARG 55 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 2ofsA1 ARG 55 HG3 0.01 0.13 -0.18 -0.04 1.67 1.58 2ofsA1 ARG 55 HD2 0.02 -0.07 -0.00 -0.04 3.22 3.12 2ofsA1 ARG 55 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2ofsA1 GLU 56 H -0.04 0.31 -0.08 -0.55 8.60 8.25 2ofsA1 GLU 56 HA 0.02 0.10 0.79 -0.75 4.29 4.45 2ofsA1 GLU 56 HB2 -0.05 -0.04 -0.14 -0.04 2.09 1.83 2ofsA1 GLU 56 HB3 0.03 0.03 -0.17 -0.04 1.99 1.84 2ofsA1 GLU 56 HG2 -0.04 0.19 -0.45 -0.04 2.34 2.00 2ofsA1 GLU 56 HG3 -0.07 -0.05 -0.17 -0.04 2.34 2.01 2ofsA1 ASN 57 H 0.03 0.10 0.04 -0.55 8.53 8.15 2ofsA1 ASN 57 HA 0.02 0.14 0.56 -0.75 4.76 4.73 2ofsA1 ASN 57 HB2 0.01 0.04 0.02 -0.04 2.88 2.91 2ofsA1 ASN 57 HB3 0.01 -0.09 0.19 -0.04 2.79 2.87 2ofsA1 ASN 57 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2ofsA1 ASN 57 HD22 0.00 0.01 0.00 -0.04 7.74 7.72 2ofsA1 GLU 58 H 0.02 0.06 0.12 -0.55 8.60 8.25 2ofsA1 GLU 58 HA 0.03 0.11 0.67 -0.75 4.29 4.34 2ofsA1 GLU 58 HB2 0.03 -0.04 0.15 -0.04 2.09 2.18 2ofsA1 GLU 58 HB3 0.03 0.04 0.03 -0.04 1.99 2.04 2ofsA1 GLU 58 HG2 -0.00 -0.06 0.00 -0.04 2.34 2.24 2ofsA1 GLU 58 HG3 0.00 0.00 0.04 -0.04 2.34 2.35 2ofsA1 LEU 59 H 0.14 0.28 0.25 -0.55 8.37 8.50 2ofsA1 LEU 59 HA 0.10 0.13 0.63 -0.75 4.35 4.46 2ofsA1 LEU 59 HB2 0.11 0.05 -0.11 -0.04 1.64 1.64 2ofsA1 LEU 59 HB3 0.08 0.06 -0.27 -0.04 1.64 1.48 2ofsA1 LEU 59 HG 0.20 0.10 -0.30 -0.04 1.64 1.61 2ofsA1 LEU 59 HD13 0.28 -0.03 -0.37 -0.04 0.93 0.77 2ofsA1 LEU 59 HD23 -0.01 -0.02 -0.32 -0.04 0.89 0.50 2ofsA1 THR 60 H 0.10 0.74 0.38 -0.55 8.28 8.94 2ofsA1 THR 60 HA 0.13 0.11 0.75 -0.75 4.39 4.63 2ofsA1 THR 60 HB 0.03 -0.01 0.14 -0.04 4.32 4.44 2ofsA1 THR 60 HG23 -0.03 0.02 0.04 -0.04 1.22 1.21 2ofsA1 TYR 61 H -0.26 0.24 0.20 -0.55 8.29 7.92 2ofsA1 TYR 61 HA -0.07 0.32 1.05 -0.75 4.56 5.11 2ofsA1 TYR 61 HB2 -0.21 0.05 0.04 -0.04 3.06 2.91 2ofsA1 TYR 61 HB3 -0.17 -0.03 -0.23 -0.04 2.98 2.51 2ofsA1 TYR 61 HD2 -0.33 0.01 -0.26 -0.04 7.15 6.53 2ofsA1 TYR 61 HE2 -0.88 -0.01 -0.17 -0.04 6.85 5.74 2ofsA1 TYR 62 H 0.10 0.64 0.34 -0.55 8.29 8.83 2ofsA1 TYR 62 HA -0.15 0.06 0.63 -0.75 4.56 4.34 2ofsA1 TYR 62 HB2 -0.14 0.09 -0.04 -0.04 3.06 2.93 2ofsA1 TYR 62 HB3 -0.11 -0.02 0.05 -0.04 2.98 2.86 2ofsA1 TYR 62 HD2 -0.12 -0.01 -0.04 -0.04 7.15 6.94 2ofsA1 TYR 62 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.70 2ofsA1 CYS 63 H -0.34 0.21 0.18 -0.55 8.50 8.01 2ofsA1 CYS 63 HA -0.24 0.44 1.09 -0.75 4.58 5.11 2ofsA1 CYS 63 HB2 0.07 -0.01 0.09 -0.04 2.97 3.08 2ofsA1 CYS 63 HB3 -0.14 -0.02 -0.03 -0.04 2.97 2.74 2ofsA1 CYS 64 H -0.24 0.43 0.35 -0.55 8.50 8.49 2ofsA1 CYS 64 HA -0.00 0.15 0.66 -0.75 4.58 4.63 2ofsA1 CYS 64 HB2 0.04 -0.13 0.13 -0.04 2.97 2.97 2ofsA1 CYS 64 HB3 -0.33 0.16 -0.13 -0.04 2.97 2.63 2ofsA1 LYS 65 H 0.11 0.15 0.14 -0.55 8.42 8.27 2ofsA1 LYS 65 HA 0.05 0.19 0.93 -0.75 4.32 4.74 2ofsA1 LYS 65 HB2 0.18 0.06 0.22 -0.04 1.87 2.30 2ofsA1 LYS 65 HB3 0.45 0.09 -0.02 -0.04 1.79 2.26 2ofsA1 LYS 65 HG2 0.23 -0.07 0.03 -0.04 1.46 1.60 2ofsA1 LYS 65 HG3 0.11 0.02 -0.02 -0.04 1.46 1.53 2ofsA1 LYS 65 HD2 0.11 0.03 0.04 -0.04 1.69 1.84 2ofsA1 LYS 65 HD3 0.14 0.00 0.01 -0.04 1.68 1.79 2ofsA1 LYS 65 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 2ofsA1 LYS 65 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2ofsA1 LYS 66 H 0.07 0.07 0.07 -0.55 8.42 8.07 2ofsA1 LYS 66 HA 0.05 0.23 0.85 -0.75 4.32 4.69 2ofsA1 LYS 66 HB2 0.09 -0.04 0.08 -0.04 1.87 1.95 2ofsA1 LYS 66 HB3 0.06 0.07 0.07 -0.04 1.79 1.95 2ofsA1 LYS 66 HG2 0.05 0.12 0.04 -0.04 1.46 1.62 2ofsA1 LYS 66 HG3 0.07 -0.10 -0.11 -0.04 1.46 1.28 2ofsA1 LYS 66 HD2 0.05 0.03 0.02 -0.04 1.69 1.75 2ofsA1 LYS 66 HD3 0.05 0.02 0.01 -0.04 1.68 1.71 2ofsA1 LYS 66 HE2 0.08 -0.01 0.00 -0.04 2.99 3.02 2ofsA1 LYS 66 HE3 0.10 -0.03 0.00 -0.04 2.99 3.02 2ofsA1 ASP 67 H 0.03 0.17 0.12 -0.55 8.40 8.17 2ofsA1 ASP 67 HA 0.02 0.13 0.43 -0.75 4.63 4.46 2ofsA1 ASP 67 HB2 0.03 0.01 0.15 -0.04 2.71 2.85 2ofsA1 ASP 67 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 2ofsA1 LEU 68 H -0.06 0.66 0.18 -0.55 8.37 8.61 2ofsA1 LEU 68 HA -0.24 -0.12 0.27 -0.75 4.35 3.51 2ofsA1 LEU 68 HB2 -0.04 0.20 -0.15 -0.04 1.64 1.61 2ofsA1 LEU 68 HB3 -0.32 -0.02 0.08 -0.04 1.64 1.34 2ofsA1 LEU 68 HG -0.13 -0.04 -0.32 -0.04 1.64 1.11 2ofsA1 LEU 68 HD13 -0.13 0.02 -0.12 -0.04 0.93 0.67 2ofsA1 LEU 68 HD23 -0.57 -0.00 -0.32 -0.04 0.89 -0.05 2ofsA1 CYS 69 H 0.07 0.48 -0.23 -0.55 8.50 8.27 2ofsA1 CYS 69 HA 0.32 0.10 0.30 -0.75 4.58 4.54 2ofsA1 CYS 69 HB2 0.17 -0.01 0.08 -0.04 2.97 3.17 2ofsA1 CYS 69 HB3 0.13 0.00 0.00 -0.04 2.97 3.07 2ofsA1 ASN 70 H 0.15 -0.10 -1.24 -0.55 8.53 6.79 2ofsA1 ASN 70 HA 0.05 0.11 -0.01 -0.75 4.76 4.16 2ofsA1 ASN 70 HB2 0.06 -0.15 0.02 -0.04 2.88 2.77 2ofsA1 ASN 70 HB3 0.36 -0.02 -0.01 -0.04 2.79 3.08 2ofsA1 ASN 70 HD21 0.02 0.00 0.22 -0.04 7.03 7.23 2ofsA1 ASN 70 HD22 0.16 -0.05 0.11 -0.04 7.74 7.91 2ofsA1 PHE 71 H -0.10 0.28 -0.46 -0.55 8.34 7.50 2ofsA1 PHE 71 HA 0.02 0.12 0.29 -0.75 4.62 4.30 2ofsA1 PHE 71 HB2 0.00 -0.10 0.05 -0.04 3.15 3.06 2ofsA1 PHE 71 HB3 0.17 0.09 0.00 -0.04 3.06 3.29 2ofsA1 PHE 71 HD2 0.07 -0.06 -0.15 -0.04 7.28 7.09 2ofsA1 PHE 71 HE2 0.02 0.03 -0.17 -0.04 7.38 7.22 2ofsA1 PHE 71 HZ -0.00 0.01 -0.08 -0.04 7.32 7.21 2ofsA1 ASN 72 H 0.09 0.15 0.15 -0.55 8.53 8.38 2ofsA1 ASN 72 HA -0.02 0.14 0.24 -0.75 4.76 4.38 2ofsA1 ASN 72 HB2 0.01 -0.04 0.13 -0.04 2.88 2.94 2ofsA1 ASN 72 HB3 -0.00 0.05 0.03 -0.04 2.79 2.83 2ofsA1 ASN 72 HD21 -0.06 -0.03 0.03 -0.04 7.03 6.93 2ofsA1 ASN 72 HD22 -0.04 0.07 0.13 -0.04 7.74 7.85 2ofsA1 GLU 73 H 0.33 0.03 -0.25 -0.55 8.60 8.16 2ofsA1 GLU 73 HA 0.06 0.12 0.33 -0.75 4.29 4.04 2ofsA1 GLU 73 HB2 0.40 -0.02 -0.02 -0.04 2.09 2.40 2ofsA1 GLU 73 HB3 0.15 0.04 0.09 -0.04 1.99 2.24 2ofsA1 GLU 73 HG2 0.04 0.02 0.00 -0.04 2.34 2.37 2ofsA1 GLU 73 HG3 0.06 0.04 -0.03 -0.04 2.34 2.36 2ofsA1 GLN 74 H -0.18 0.28 -0.99 -0.55 8.47 7.03 2ofsA1 GLN 74 HA -0.31 0.07 0.27 -0.75 4.36 3.64 2ofsA1 GLN 74 HB2 -1.15 -0.02 -0.03 -0.04 2.15 0.91 2ofsA1 GLN 74 HB3 -0.36 0.08 -0.01 -0.04 2.02 1.69 2ofsA1 GLN 74 HG2 -0.33 0.02 -0.03 -0.04 2.40 2.03 2ofsA1 GLN 74 HG3 -0.97 -0.05 -0.01 -0.04 2.39 1.32 2ofsA1 GLN 74 HE21 -0.08 -0.11 0.02 -0.04 6.97 6.76 2ofsA1 GLN 74 HE22 -0.36 0.52 0.13 -0.04 7.69 7.94