============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 31 0.840 -71.092 13.954 -4.434 -99.200 -91.000 PHE 43 1.000 -69.270 9.282 -7.064 -99.200 -91.000 PHE 63 1.000 -70.465 -0.323 -2.498 -99.200 -91.000 PHE 64 1.000 -63.139 -0.308 -5.745 -99.200 -91.000 TYR 67 0.840 -71.164 -3.708 -7.463 -99.200 -91.000 TYR 72 0.840 -56.773 8.636 -9.973 -99.200 -91.000 TYR 80 0.840 -59.624 32.785 -5.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dfeA1 SER 2 HA -0.08 0.04 0.27 -0.75 4.49 3.96 3dfeA1 SER 2 HB2 -0.08 -0.05 0.04 -0.04 3.95 3.82 3dfeA1 SER 2 HB3 -0.04 -0.08 -0.02 -0.04 3.93 3.75 3dfeA1 LYS 3 H -0.04 0.40 0.16 -0.55 8.42 8.38 3dfeA1 LYS 3 HA -0.02 0.15 0.76 -0.75 4.32 4.46 3dfeA1 ARG 4 H -0.01 0.13 0.23 -0.55 8.46 8.25 3dfeA1 ARG 4 HA -0.00 0.17 0.78 -0.75 4.34 4.54 3dfeA1 ALA 5 H 0.01 0.73 0.48 -0.55 8.40 9.07 3dfeA1 ALA 5 HA 0.01 0.23 0.89 -0.75 4.34 4.71 3dfeA1 ALA 5 HB3 0.01 0.01 -0.07 -0.04 1.41 1.31 3dfeA1 ASN 6 H 0.01 0.38 0.17 -0.55 8.53 8.54 3dfeA1 ASN 6 HA 0.02 0.12 0.71 -0.75 4.76 4.85 3dfeA1 ASN 6 HB2 0.01 0.06 0.11 -0.04 2.88 3.01 3dfeA1 ASN 6 HB3 0.01 0.00 -0.07 -0.04 2.79 2.68 3dfeA1 ASN 6 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.87 3dfeA1 ASN 6 HD22 0.01 0.08 -0.12 -0.04 7.74 7.67 3dfeA1 LYS 7 H 0.02 0.79 0.34 -0.55 8.42 9.02 3dfeA1 LYS 7 HA 0.01 0.19 0.82 -0.75 4.32 4.58 3dfeA1 LYS 7 HB2 0.02 -0.03 -0.02 -0.04 1.87 1.80 3dfeA1 LYS 7 HB3 0.03 -0.03 0.21 -0.04 1.79 1.96 3dfeA1 LYS 7 HG2 -0.00 0.03 -0.26 -0.04 1.46 1.18 3dfeA1 LYS 7 HG3 0.02 -0.03 -0.14 -0.04 1.46 1.27 3dfeA1 LYS 7 HD2 0.04 0.01 -0.10 -0.04 1.69 1.59 3dfeA1 LYS 7 HD3 0.05 -0.03 -0.08 -0.04 1.68 1.58 3dfeA1 LYS 7 HE2 0.03 -0.00 -0.11 -0.04 2.99 2.86 3dfeA1 LYS 7 HE3 0.03 -0.01 -0.11 -0.04 2.99 2.85 3dfeA1 LEU 8 H -0.01 0.67 0.28 -0.55 8.37 8.76 3dfeA1 LEU 8 HA -0.06 0.12 0.80 -0.75 4.35 4.46 3dfeA1 LEU 8 HB2 -0.02 -0.04 0.09 -0.04 1.64 1.62 3dfeA1 LEU 8 HB3 -0.02 0.03 0.23 -0.04 1.64 1.83 3dfeA1 LEU 8 HG -0.05 -0.01 -0.33 -0.04 1.64 1.20 3dfeA1 LEU 8 HD13 -0.04 0.02 -0.11 -0.04 0.93 0.76 3dfeA1 LEU 8 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 3dfeA1 VAL 9 H -0.29 0.90 0.47 -0.55 8.24 8.76 3dfeA1 VAL 9 HA -0.11 0.22 0.92 -0.75 4.13 4.40 3dfeA1 VAL 9 HB -1.38 -0.09 0.10 -0.04 2.12 0.71 3dfeA1 VAL 9 HG13 -0.13 0.01 -0.11 -0.04 0.97 0.70 3dfeA1 VAL 9 HG23 -0.18 0.01 -0.14 -0.04 0.95 0.61 3dfeA1 ILE 10 H 0.02 0.59 0.26 -0.55 8.25 8.57 3dfeA1 ILE 10 HA 0.05 0.24 1.07 -0.75 4.18 4.78 3dfeA1 ILE 10 HB 0.12 -0.09 0.17 -0.04 1.89 2.05 3dfeA1 ILE 10 HG12 -0.03 0.04 -0.10 -0.04 1.49 1.37 3dfeA1 ILE 10 HG13 -0.04 -0.04 -0.34 -0.04 1.21 0.75 3dfeA1 ILE 10 HG23 0.09 -0.00 -0.24 -0.04 0.93 0.73 3dfeA1 ILE 10 HD13 -0.19 -0.01 -0.12 -0.04 0.88 0.52 3dfeA1 VAL 11 H 0.12 0.78 0.36 -0.55 8.24 8.95 3dfeA1 VAL 11 HA 0.10 0.35 1.17 -0.75 4.13 4.99 3dfeA1 VAL 11 HB 0.09 -0.07 0.13 -0.04 2.12 2.24 3dfeA1 VAL 11 HG13 0.05 0.01 -0.13 -0.04 0.97 0.86 3dfeA1 VAL 11 HG23 0.11 -0.01 -0.11 -0.04 0.95 0.89 3dfeA1 THR 12 H 0.09 0.57 0.34 -0.55 8.28 8.73 3dfeA1 THR 12 HA 0.02 0.18 0.59 -0.75 4.39 4.43 3dfeA1 THR 12 HB 0.20 0.05 -0.06 -0.04 4.32 4.47 3dfeA1 THR 12 HG23 0.09 0.02 -0.21 -0.04 1.22 1.07 3dfeA1 GLU 13 H 0.03 0.24 0.18 -0.55 8.60 8.51 3dfeA1 GLU 13 HA 0.02 0.20 0.58 -0.75 4.29 4.34 3dfeA1 GLU 13 HB2 0.05 -0.04 0.15 -0.04 2.09 2.21 3dfeA1 GLU 13 HB3 0.06 -0.04 0.15 -0.04 1.99 2.11 3dfeA1 GLU 13 HG2 0.05 0.07 0.06 -0.04 2.34 2.49 3dfeA1 GLU 13 HG3 0.08 0.10 0.15 -0.04 2.34 2.63 3dfeA1 LYS 14 H 0.01 0.76 0.39 -0.55 8.42 9.03 3dfeA1 LYS 14 HA 0.00 0.05 0.22 -0.75 4.32 3.84 3dfeA1 LYS 14 HB2 -0.01 0.14 -0.18 -0.04 1.87 1.78 3dfeA1 LYS 14 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 3dfeA1 LYS 14 HG2 -0.01 -0.05 -0.08 -0.04 1.46 1.28 3dfeA1 LYS 14 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.37 3dfeA1 LYS 14 HD2 -0.02 0.09 -0.03 -0.04 1.69 1.69 3dfeA1 LYS 14 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.59 3dfeA1 VAL 15 H -0.00 0.13 -0.19 -0.55 8.24 7.62 3dfeA1 VAL 15 HA -0.02 0.06 0.31 -0.75 4.13 3.73 3dfeA1 VAL 15 HB -0.00 0.03 0.05 -0.04 2.12 2.15 3dfeA1 VAL 15 HG13 0.04 0.01 0.06 -0.04 0.97 1.04 3dfeA1 VAL 15 HG23 0.01 0.01 -0.05 -0.04 0.95 0.87 3dfeA1 LEU 16 H -0.14 0.43 -0.46 -0.55 8.37 7.65 3dfeA1 LEU 16 HA -0.34 0.11 0.63 -0.75 4.35 4.00 3dfeA1 LEU 16 HB2 -0.28 0.15 -0.01 -0.04 1.64 1.46 3dfeA1 LEU 16 HB3 -0.67 -0.08 0.12 -0.04 1.64 0.97 3dfeA1 LEU 16 HG -0.57 -0.05 -0.02 -0.04 1.64 0.96 3dfeA1 LEU 16 HD13 -0.58 0.01 -0.03 -0.04 0.93 0.30 3dfeA1 LEU 16 HD23 -1.38 0.01 -0.09 -0.04 0.89 -0.61 3dfeA1 LEU 17 H -0.03 0.57 -0.32 -0.55 8.37 8.04 3dfeA1 LEU 17 HA 0.30 0.04 0.26 -0.75 4.35 4.19 3dfeA1 LEU 17 HB2 0.03 0.29 0.16 -0.04 1.64 2.08 3dfeA1 LEU 17 HB3 0.03 -0.09 0.09 -0.04 1.64 1.63 3dfeA1 LEU 17 HG 0.04 -0.02 -0.04 -0.04 1.64 1.57 3dfeA1 LEU 17 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 3dfeA1 LEU 17 HD23 0.13 -0.02 -0.25 -0.04 0.89 0.71 3dfeA1 LYS 18 H -0.01 0.20 -0.09 -0.55 8.42 7.96 3dfeA1 LYS 18 HA 0.03 0.08 0.41 -0.75 4.32 4.09 3dfeA1 LYS 19 H -0.12 0.12 -0.28 -0.55 8.42 7.58 3dfeA1 LYS 19 HA -0.03 0.06 0.37 -0.75 4.32 3.97 3dfeA1 LYS 19 HB2 -0.39 0.04 0.11 -0.04 1.87 1.59 3dfeA1 LYS 19 HB3 -0.05 0.04 -0.03 -0.04 1.79 1.71 3dfeA1 VAL 20 H -0.27 0.72 -0.09 -0.55 8.24 8.06 3dfeA1 VAL 20 HA -0.24 0.04 0.43 -0.75 4.13 3.60 3dfeA1 VAL 20 HB -0.77 0.07 0.01 -0.04 2.12 1.40 3dfeA1 VAL 20 HG13 -0.72 -0.02 -0.10 -0.04 0.97 0.09 3dfeA1 VAL 20 HG23 -0.32 0.03 -0.02 -0.04 0.95 0.60 3dfeA1 ALA 21 H -0.22 0.63 -0.14 -0.55 8.40 8.12 3dfeA1 ALA 21 HA -0.55 -0.02 0.36 -0.75 4.34 3.37 3dfeA1 ALA 21 HB3 0.07 0.02 0.09 -0.04 1.41 1.54 3dfeA1 LYS 22 H -0.08 0.57 -0.27 -0.55 8.42 8.08 3dfeA1 LYS 22 HA -0.00 -0.02 0.34 -0.75 4.32 3.89 3dfeA1 LYS 22 HB2 -0.01 0.17 0.15 -0.04 1.87 2.14 3dfeA1 LYS 22 HB3 -0.02 0.09 0.06 -0.04 1.79 1.89 3dfeA1 ILE 23 H -0.10 0.39 -0.23 -0.55 8.25 7.76 3dfeA1 ILE 23 HA -0.04 0.02 0.34 -0.75 4.18 3.74 3dfeA1 ILE 23 HB -0.13 0.12 0.09 -0.04 1.89 1.92 3dfeA1 ILE 23 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.34 3dfeA1 ILE 23 HG13 -0.01 0.07 0.03 -0.04 1.21 1.26 3dfeA1 ILE 23 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.64 3dfeA1 ILE 23 HD13 0.11 -0.03 -0.13 -0.04 0.88 0.79 3dfeA1 ILE 24 H -0.19 0.54 -0.16 -0.55 8.25 7.88 3dfeA1 ILE 24 HA -0.08 -0.01 0.47 -0.75 4.18 3.80 3dfeA1 ILE 24 HB -0.30 0.18 0.19 -0.04 1.89 1.92 3dfeA1 ILE 24 HG12 -0.17 -0.05 -0.04 -0.04 1.49 1.20 3dfeA1 ILE 24 HG13 -0.33 0.05 -0.02 -0.04 1.21 0.87 3dfeA1 ILE 24 HG23 0.06 -0.02 -0.17 -0.04 0.93 0.76 3dfeA1 ILE 24 HD13 -0.59 -0.02 -0.14 -0.04 0.88 0.09 3dfeA1 GLU 25 H -0.00 0.63 -0.06 -0.55 8.60 8.63 3dfeA1 GLU 25 HA 0.07 0.06 0.30 -0.75 4.29 3.97 3dfeA1 GLU 25 HB2 0.04 0.11 0.15 -0.04 2.09 2.34 3dfeA1 GLU 25 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.97 3dfeA1 GLU 25 HG2 0.17 -0.01 -0.03 -0.04 2.34 2.42 3dfeA1 GLU 25 HG3 0.21 0.10 0.04 -0.04 2.34 2.65 3dfeA1 GLU 26 H -0.01 0.65 -0.03 -0.55 8.60 8.67 3dfeA1 GLU 26 HA 0.00 0.03 0.32 -0.75 4.29 3.89 3dfeA1 GLU 26 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 3dfeA1 GLU 26 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.95 3dfeA1 GLU 26 HG2 0.00 -0.05 0.02 -0.04 2.34 2.28 3dfeA1 GLU 26 HG3 -0.00 0.15 0.10 -0.04 2.34 2.55 3dfeA1 ALA 27 H -0.02 0.40 -0.57 -0.55 8.40 7.67 3dfeA1 ALA 27 HA -0.02 0.01 0.54 -0.75 4.34 4.12 3dfeA1 ALA 27 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 3dfeA1 GLY 28 H 0.01 0.53 -0.31 -0.55 8.43 8.11 3dfeA1 GLY 28 HA2 0.01 0.06 0.29 -0.51 4.01 3.87 3dfeA1 GLY 28 HA3 0.01 0.02 0.60 -0.51 4.01 4.13 3dfeA1 ALA 29 H 0.02 0.36 0.04 -0.55 8.40 8.28 3dfeA1 ALA 29 HA 0.03 -0.03 0.53 -0.75 4.34 4.11 3dfeA1 ALA 29 HB3 0.08 0.00 -0.12 -0.04 1.41 1.33 3dfeA1 THR 30 H 0.03 0.11 0.22 -0.55 8.28 8.09 3dfeA1 THR 30 HA 0.02 0.15 0.67 -0.75 4.39 4.48 3dfeA1 THR 30 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 3dfeA1 THR 30 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 3dfeA1 GLY 31 H 0.06 0.21 0.03 -0.55 8.43 8.19 3dfeA1 GLY 31 HA2 -0.02 0.07 0.29 -0.51 4.01 3.84 3dfeA1 GLY 31 HA3 -0.01 0.06 0.37 -0.51 4.01 3.91 3dfeA1 TYR 32 H -0.14 0.30 0.22 -0.55 8.29 8.12 3dfeA1 TYR 32 HA 0.05 0.20 0.80 -0.75 4.56 4.85 3dfeA1 TYR 32 HB2 0.16 0.09 0.07 -0.04 3.06 3.34 3dfeA1 TYR 32 HB3 0.11 -0.01 -0.03 -0.04 2.98 3.01 3dfeA1 TYR 32 HD2 0.08 0.00 -0.34 -0.04 7.15 6.85 3dfeA1 TYR 32 HE2 0.08 0.01 -0.08 -0.04 6.85 6.82 3dfeA1 THR 33 H 0.19 0.62 0.42 -0.55 8.28 8.96 3dfeA1 THR 33 HA 0.03 0.14 0.83 -0.75 4.39 4.63 3dfeA1 THR 33 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 3dfeA1 THR 33 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 3dfeA1 VAL 34 H -0.02 0.25 0.18 -0.55 8.24 8.11 3dfeA1 VAL 34 HA -0.27 0.40 0.89 -0.75 4.13 4.40 3dfeA1 VAL 34 HB -0.40 0.04 -0.18 -0.04 2.12 1.54 3dfeA1 VAL 34 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 3dfeA1 VAL 34 HG23 -0.71 -0.01 -0.16 -0.04 0.95 0.03 3dfeA1 VAL 35 H -0.18 0.40 0.27 -0.55 8.24 8.17 3dfeA1 VAL 35 HA -0.07 0.20 1.04 -0.75 4.13 4.55 3dfeA1 VAL 35 HB -0.05 -0.03 -0.07 -0.04 2.12 1.93 3dfeA1 VAL 35 HG13 -0.03 0.05 0.09 -0.04 0.97 1.04 3dfeA1 VAL 35 HG23 -0.03 0.03 -0.15 -0.04 0.95 0.76 3dfeA1 ASP 36 H -0.04 0.13 0.19 -0.55 8.40 8.13 3dfeA1 ASP 36 HA -0.05 0.27 1.04 -0.75 4.63 5.14 3dfeA1 ASP 36 HB2 -0.02 -0.05 0.17 -0.04 2.71 2.76 3dfeA1 ASP 36 HB3 -0.02 0.05 0.11 -0.04 2.70 2.79 3dfeA1 THR 37 H -0.02 0.55 0.14 -0.55 8.28 8.40 3dfeA1 THR 37 HA -0.01 0.11 0.72 -0.75 4.39 4.46 3dfeA1 THR 37 HB 0.01 0.08 -0.01 -0.04 4.32 4.35 3dfeA1 THR 37 HG23 -0.01 -0.00 -0.38 -0.04 1.22 0.79 3dfeA1 GLY 38 H 0.00 0.10 0.09 -0.55 8.43 8.07 3dfeA1 GLY 38 HA2 0.00 0.26 0.83 -0.51 4.01 4.59 3dfeA1 GLY 38 HA3 0.00 -0.01 0.36 -0.51 4.01 3.85 3dfeA1 GLY 39 H 0.00 0.10 0.26 -0.55 8.43 8.24 3dfeA1 GLY 39 HA2 0.00 0.07 0.20 -0.51 4.01 3.77 3dfeA1 GLY 39 HA3 0.00 0.15 0.21 -0.51 4.01 3.87 3dfeA1 SER 58 HA 0.00 -0.02 0.22 -0.75 4.49 3.94 3dfeA1 SER 58 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 3dfeA1 SER 58 HB3 0.01 -0.01 0.12 -0.04 3.93 4.02 3dfeA1 ASN 59 H -0.00 0.58 0.31 -0.55 8.53 8.87 3dfeA1 ASN 59 HA 0.01 0.03 1.10 -0.75 4.76 5.15 3dfeA1 ASN 59 HB2 0.01 0.11 -0.12 -0.04 2.88 2.83 3dfeA1 ASN 59 HB3 0.02 -0.00 0.05 -0.04 2.79 2.81 3dfeA1 ASN 59 HD21 0.01 -0.04 -0.30 -0.04 7.03 6.66 3dfeA1 ASN 59 HD22 0.01 0.08 -0.60 -0.04 7.74 7.19 3dfeA1 VAL 60 H 0.02 0.75 0.34 -0.55 8.24 8.80 3dfeA1 VAL 60 HA -0.07 0.29 0.96 -0.75 4.13 4.56 3dfeA1 VAL 60 HB -0.04 -0.06 -0.19 -0.04 2.12 1.80 3dfeA1 VAL 60 HG13 0.12 0.00 -0.24 -0.04 0.97 0.81 3dfeA1 VAL 60 HG23 -0.29 -0.01 -0.07 -0.04 0.95 0.54 3dfeA1 LYS 61 H -0.13 0.48 0.25 -0.55 8.42 8.47 3dfeA1 LYS 61 HA 0.03 0.37 1.30 -0.75 4.32 5.27 3dfeA1 LYS 61 HB2 0.01 -0.02 -0.10 -0.04 1.87 1.73 3dfeA1 LYS 61 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.71 3dfeA1 LYS 61 HG2 -0.00 -0.02 -0.39 -0.04 1.46 1.01 3dfeA1 LYS 61 HG3 0.02 0.08 -0.13 -0.04 1.46 1.40 3dfeA1 LYS 61 HD2 0.06 -0.01 -0.13 -0.04 1.69 1.57 3dfeA1 LYS 61 HD3 0.07 -0.01 -0.11 -0.04 1.68 1.59 3dfeA1 LYS 61 HE2 0.02 -0.00 -0.10 -0.04 2.99 2.87 3dfeA1 LYS 61 HE3 0.01 -0.03 -0.13 -0.04 2.99 2.81 3dfeA1 PHE 62 H 0.23 0.68 0.36 -0.55 8.34 9.05 3dfeA1 PHE 62 HA 0.01 0.31 0.98 -0.75 4.62 5.16 3dfeA1 PHE 62 HB2 -0.07 -0.04 0.16 -0.04 3.15 3.15 3dfeA1 PHE 62 HB3 -0.09 0.01 0.00 -0.04 3.06 2.93 3dfeA1 PHE 62 HD2 -0.26 0.07 -0.06 -0.04 7.28 6.99 3dfeA1 PHE 62 HE2 -0.29 -0.01 -0.13 -0.04 7.38 6.91 3dfeA1 PHE 62 HZ -0.13 0.07 0.05 -0.04 7.32 7.27 3dfeA1 GLU 63 H 0.11 0.46 0.37 -0.55 8.60 8.99 3dfeA1 GLU 63 HA 0.03 0.25 0.69 -0.75 4.29 4.50 3dfeA1 GLU 63 HB2 0.04 -0.08 0.07 -0.04 2.09 2.08 3dfeA1 GLU 63 HB3 0.03 0.00 -0.07 -0.04 1.99 1.91 3dfeA1 GLU 63 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 3dfeA1 GLU 63 HG3 0.01 0.05 -0.38 -0.04 2.34 1.99 3dfeA1 VAL 64 H 0.03 0.63 0.22 -0.55 8.24 8.57 3dfeA1 VAL 64 HA 0.09 0.14 0.97 -0.75 4.13 4.58 3dfeA1 VAL 64 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 3dfeA1 VAL 64 HG13 0.07 0.05 -0.02 -0.04 0.97 1.02 3dfeA1 VAL 64 HG23 0.09 -0.00 -0.26 -0.04 0.95 0.73 3dfeA1 LEU 65 H 0.04 0.19 0.15 -0.55 8.37 8.21 3dfeA1 LEU 65 HA 0.02 0.26 0.82 -0.75 4.35 4.70 3dfeA1 LEU 65 HB2 0.03 -0.04 0.16 -0.04 1.64 1.75 3dfeA1 LEU 65 HB3 0.02 0.06 -0.02 -0.04 1.64 1.66 3dfeA1 LEU 65 HG 0.03 -0.07 -0.11 -0.04 1.64 1.45 3dfeA1 LEU 65 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 3dfeA1 LEU 65 HD23 0.02 0.01 -0.19 -0.04 0.89 0.68 3dfeA1 THR 66 H 0.01 0.51 0.31 -0.55 8.28 8.56 3dfeA1 THR 66 HA 0.02 0.09 0.58 -0.75 4.39 4.32 3dfeA1 THR 66 HB 0.00 -0.04 0.11 -0.04 4.32 4.35 3dfeA1 THR 66 HG23 0.00 0.03 -0.04 -0.04 1.22 1.18 3dfeA1 GLU 67 H 0.01 0.12 0.14 -0.55 8.60 8.32 3dfeA1 GLU 67 HA 0.01 0.08 0.42 -0.75 4.29 4.05 3dfeA1 GLU 67 HB2 0.00 -0.08 0.21 -0.04 2.09 2.19 3dfeA1 GLU 67 HB3 0.00 0.02 0.13 -0.04 1.99 2.11 3dfeA1 GLU 67 HG2 0.01 0.01 0.14 -0.04 2.34 2.46 3dfeA1 GLU 67 HG3 0.01 0.06 0.09 -0.04 2.34 2.45 3dfeA1 ASN 68 H 0.00 0.11 0.06 -0.55 8.53 8.16 3dfeA1 ASN 68 HA 0.00 0.26 0.78 -0.75 4.76 5.04 3dfeA1 ASN 68 HB2 -0.00 -0.14 0.05 -0.04 2.88 2.75 3dfeA1 ASN 68 HB3 0.00 0.09 -0.07 -0.04 2.79 2.78 3dfeA1 ASN 68 HD21 -0.00 0.06 -0.00 -0.04 7.03 7.04 3dfeA1 ASN 68 HD22 -0.00 0.04 -0.01 -0.04 7.74 7.72 3dfeA1 ARG 69 H 0.00 0.15 0.12 -0.55 8.46 8.18 3dfeA1 ARG 69 HA 0.00 0.09 0.32 -0.75 4.34 4.00 3dfeA1 ARG 69 HB2 0.00 0.05 0.14 -0.04 1.90 2.06 3dfeA1 ARG 69 HB3 0.00 -0.08 0.18 -0.04 1.80 1.86 3dfeA1 ARG 69 HG2 0.00 0.03 -0.01 -0.04 1.67 1.65 3dfeA1 ARG 69 HG3 0.00 -0.01 -0.20 -0.04 1.67 1.41 3dfeA1 ARG 69 HD2 0.00 0.01 0.07 -0.04 3.22 3.26 3dfeA1 ARG 69 HD3 0.01 0.02 -0.00 -0.04 3.22 3.20 3dfeA1 GLU 70 H -0.00 0.06 -0.09 -0.55 8.60 8.02 3dfeA1 GLU 70 HA -0.01 0.03 0.13 -0.75 4.29 3.69 3dfeA1 GLU 70 HB2 -0.00 -0.05 0.06 -0.04 2.09 2.05 3dfeA1 GLU 70 HB3 -0.01 0.09 0.05 -0.04 1.99 2.08 3dfeA1 GLU 70 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 3dfeA1 GLU 70 HG3 -0.00 0.03 0.03 -0.04 2.34 2.35 3dfeA1 ALA 72 HA -0.02 -0.07 0.33 -0.75 4.34 3.83 3dfeA1 ALA 72 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.45 3dfeA1 GLU 73 H -0.01 0.61 -0.54 -0.55 8.60 8.11 3dfeA1 GLU 73 HA -0.02 -0.01 0.26 -0.75 4.29 3.77 3dfeA1 GLU 73 HB2 -0.01 0.09 -0.01 -0.04 2.09 2.12 3dfeA1 GLU 73 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.86 3dfeA1 GLU 73 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.22 3dfeA1 GLU 73 HG3 -0.00 0.10 -0.12 -0.04 2.34 2.28 3dfeA1 LYS 74 H -0.02 0.65 0.39 -0.55 8.42 8.88 3dfeA1 LYS 74 HA -0.03 0.00 0.46 -0.75 4.32 4.00 3dfeA1 ILE 75 H -0.04 0.21 -0.22 -0.55 8.25 7.65 3dfeA1 ILE 75 HA -0.07 0.05 0.30 -0.75 4.18 3.70 3dfeA1 ILE 75 HB -0.06 0.16 0.03 -0.04 1.89 1.98 3dfeA1 ILE 75 HG12 -0.05 0.08 -0.01 -0.04 1.49 1.47 3dfeA1 ILE 75 HG13 -0.04 -0.02 0.01 -0.04 1.21 1.12 3dfeA1 ILE 75 HG23 -0.12 -0.02 -0.17 -0.04 0.93 0.58 3dfeA1 ILE 75 HD13 -0.03 -0.01 -0.00 -0.04 0.88 0.79 3dfeA1 ALA 76 H -0.05 0.46 -0.20 -0.55 8.40 8.06 3dfeA1 ALA 76 HA -0.10 0.01 0.42 -0.75 4.34 3.92 3dfeA1 ALA 76 HB3 -0.03 0.03 0.03 -0.04 1.41 1.39 3dfeA1 ASP 77 H -0.06 0.74 0.01 -0.55 8.40 8.54 3dfeA1 ASP 77 HA -0.08 -0.01 0.46 -0.75 4.63 4.24 3dfeA1 ASP 77 HB2 -0.05 0.15 0.20 -0.04 2.71 2.96 3dfeA1 ASP 77 HB3 -0.05 -0.06 0.03 -0.04 2.70 2.58 3dfeA1 GLN 78 H -0.09 0.50 -0.18 -0.55 8.47 8.15 3dfeA1 GLN 78 HA -0.11 0.02 0.37 -0.75 4.36 3.89 3dfeA1 GLN 78 HB2 -0.09 0.08 0.07 -0.04 2.15 2.17 3dfeA1 GLN 78 HB3 -0.09 -0.04 -0.07 -0.04 2.02 1.77 3dfeA1 GLN 78 HG2 -0.07 -0.06 -0.00 -0.04 2.40 2.23 3dfeA1 GLN 78 HG3 -0.06 0.27 0.07 -0.04 2.39 2.63 3dfeA1 GLN 78 HE21 -0.04 0.02 -0.09 -0.04 6.97 6.82 3dfeA1 GLN 78 HE22 -0.05 0.01 -0.15 -0.04 7.69 7.46 3dfeA1 VAL 79 H -0.14 0.56 -0.13 -0.55 8.24 7.98 3dfeA1 VAL 79 HA 0.02 0.01 0.43 -0.75 4.13 3.83 3dfeA1 VAL 79 HB -0.24 0.09 0.13 -0.04 2.12 2.06 3dfeA1 VAL 79 HG13 -0.18 -0.03 -0.15 -0.04 0.97 0.57 3dfeA1 VAL 79 HG23 -0.13 0.09 0.04 -0.04 0.95 0.91 3dfeA1 ALA 80 H -0.33 0.59 -0.18 -0.55 8.40 7.93 3dfeA1 ALA 80 HA -1.22 -0.02 0.36 -0.75 4.34 2.71 3dfeA1 ALA 80 HB3 -0.23 0.01 0.07 -0.04 1.41 1.22 3dfeA1 ILE 81 H -0.16 0.67 0.02 -0.55 8.25 8.24 3dfeA1 ILE 81 HA -0.06 -0.00 0.41 -0.75 4.18 3.78 3dfeA1 ILE 81 HB -0.11 0.16 0.17 -0.04 1.89 2.07 3dfeA1 ILE 81 HG12 -0.04 -0.04 0.05 -0.04 1.49 1.41 3dfeA1 ILE 81 HG13 -0.06 0.05 0.10 -0.04 1.21 1.26 3dfeA1 ILE 81 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.64 3dfeA1 ILE 81 HD13 -0.04 -0.02 -0.00 -0.04 0.88 0.77 3dfeA1 LYS 82 H -0.24 0.53 -0.24 -0.55 8.42 7.91 3dfeA1 LYS 82 HA -0.28 0.05 0.51 -0.75 4.32 3.84 3dfeA1 PHE 83 H -0.10 0.46 -0.10 -0.55 8.34 8.05 3dfeA1 PHE 83 HA 0.22 0.23 1.21 -0.75 4.62 5.52 3dfeA1 PHE 83 HB2 0.12 0.11 0.02 -0.04 3.15 3.36 3dfeA1 PHE 83 HB3 0.16 -0.11 0.06 -0.04 3.06 3.12 3dfeA1 PHE 83 HD2 -0.05 0.06 0.00 -0.04 7.28 7.25 3dfeA1 PHE 83 HE2 -0.09 -0.01 -0.09 -0.04 7.38 7.15 3dfeA1 PHE 83 HZ -0.08 -0.03 -0.08 -0.04 7.32 7.09 3dfeA1 PHE 84 H 0.23 0.64 0.22 -0.55 8.34 8.87 3dfeA1 PHE 84 HA 0.16 0.25 0.44 -0.75 4.62 4.72 3dfeA1 PHE 84 HB2 0.06 0.15 0.18 -0.04 3.15 3.50 3dfeA1 PHE 84 HB3 0.06 -0.03 0.14 -0.04 3.06 3.19 3dfeA1 PHE 84 HD2 0.11 -0.05 -0.19 -0.04 7.28 7.11 3dfeA1 PHE 84 HE2 0.06 -0.05 -0.20 -0.04 7.38 7.14 3dfeA1 PHE 84 HZ 0.04 0.01 -0.21 -0.04 7.32 7.11 3dfeA1 THR 85 H 0.18 0.15 -0.37 -0.55 8.28 7.70 3dfeA1 THR 85 HA 0.08 0.13 0.73 -0.75 4.39 4.58 3dfeA1 THR 85 HB 0.04 -0.03 0.06 -0.04 4.32 4.35 3dfeA1 THR 85 HG23 0.05 0.00 -0.02 -0.04 1.22 1.22 3dfeA1 ASP 86 H 0.18 0.30 -0.10 -0.55 8.40 8.24 3dfeA1 ASP 86 HA -0.08 0.18 0.91 -0.75 4.63 4.88 3dfeA1 ASP 86 HB2 -0.01 0.07 0.07 -0.04 2.71 2.80 3dfeA1 ASP 86 HB3 -0.38 -0.06 0.06 -0.04 2.70 2.28 3dfeA1 TYR 87 H 0.28 0.46 0.21 -0.55 8.29 8.69 3dfeA1 TYR 87 HA 0.03 0.11 0.94 -0.75 4.56 4.89 3dfeA1 TYR 87 HB2 0.17 0.05 -0.02 -0.04 3.06 3.22 3dfeA1 TYR 87 HB3 0.03 -0.09 0.09 -0.04 2.98 2.98 3dfeA1 TYR 87 HD2 0.15 0.09 0.08 -0.04 7.15 7.42 3dfeA1 TYR 87 HE2 0.14 -0.00 -0.01 -0.04 6.85 6.94 3dfeA1 ALA 88 H 0.07 0.05 0.15 -0.55 8.40 8.12 3dfeA1 ALA 88 HA -0.13 0.15 0.49 -0.75 4.34 4.10 3dfeA1 ALA 88 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.39 3dfeA1 GLY 89 H -0.38 0.26 0.25 -0.55 8.43 8.02 3dfeA1 GLY 89 HA2 -0.17 0.12 0.45 -0.51 4.01 3.91 3dfeA1 GLY 89 HA3 -0.75 0.05 0.52 -0.51 4.01 3.32 3dfeA1 ILE 90 H 0.04 0.75 0.42 -0.55 8.25 8.91 3dfeA1 ILE 90 HA 0.11 0.14 0.72 -0.75 4.18 4.39 3dfeA1 ILE 90 HB 0.03 0.04 -0.08 -0.04 1.89 1.84 3dfeA1 ILE 90 HG12 0.25 0.00 -0.14 -0.04 1.49 1.56 3dfeA1 ILE 90 HG13 0.11 0.03 0.13 -0.04 1.21 1.45 3dfeA1 ILE 90 HG23 0.14 -0.01 -0.06 -0.04 0.93 0.96 3dfeA1 ILE 90 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.86 3dfeA1 ILE 91 H 0.22 0.27 0.18 -0.55 8.25 8.38 3dfeA1 ILE 91 HA 0.06 0.35 1.10 -0.75 4.18 4.93 3dfeA1 ILE 91 HB 0.14 -0.04 0.09 -0.04 1.89 2.05 3dfeA1 ILE 91 HG12 0.12 0.03 -0.00 -0.04 1.49 1.59 3dfeA1 ILE 91 HG13 0.43 -0.12 -0.59 -0.04 1.21 0.88 3dfeA1 ILE 91 HG23 0.00 0.00 -0.10 -0.04 0.93 0.79 3dfeA1 ILE 91 HD13 -0.18 -0.01 -0.05 -0.04 0.88 0.59 3dfeA1 TYR 92 H -0.29 0.59 0.38 -0.55 8.29 8.41 3dfeA1 TYR 92 HA 0.04 0.13 0.67 -0.75 4.56 4.64 3dfeA1 TYR 92 HB2 0.03 0.02 0.14 -0.04 3.06 3.21 3dfeA1 TYR 92 HB3 0.04 0.05 -0.03 -0.04 2.98 3.00 3dfeA1 TYR 92 HD2 0.04 -0.00 -0.30 -0.04 7.15 6.84 3dfeA1 TYR 92 HE2 0.03 -0.00 -0.13 -0.04 6.85 6.71 3dfeA1 ILE 93 H 0.18 0.23 0.21 -0.55 8.25 8.33 3dfeA1 ILE 93 HA 0.01 0.33 1.01 -0.75 4.18 4.77 3dfeA1 ILE 93 HB 0.06 -0.03 0.07 -0.04 1.89 1.94 3dfeA1 ILE 93 HG12 0.00 0.04 -0.13 -0.04 1.49 1.36 3dfeA1 ILE 93 HG13 0.02 -0.04 -0.26 -0.04 1.21 0.89 3dfeA1 ILE 93 HG23 0.03 -0.03 -0.30 -0.04 0.93 0.60 3dfeA1 ILE 93 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 3dfeA1 CYS 94 H 0.06 0.70 0.31 -0.55 8.50 9.02 3dfeA1 CYS 94 HA 0.09 0.12 0.85 -0.75 4.58 4.89 3dfeA1 CYS 94 HB2 0.09 0.01 0.07 -0.04 2.97 3.10 3dfeA1 CYS 94 HB3 0.08 0.08 0.02 -0.04 2.97 3.10 3dfeA1 GLU 95 H 0.04 0.13 0.15 -0.55 8.60 8.37 3dfeA1 GLU 95 HA 0.02 0.15 0.70 -0.75 4.29 4.41 3dfeA1 GLU 95 HB2 0.02 -0.02 0.14 -0.04 2.09 2.18 3dfeA1 GLU 95 HB3 0.02 0.06 0.01 -0.04 1.99 2.03 3dfeA1 ALA 96 H 0.02 0.71 0.43 -0.55 8.40 9.01 3dfeA1 ALA 96 HA 0.02 0.11 0.77 -0.75 4.34 4.49 3dfeA1 ALA 96 HB3 0.02 0.01 -0.10 -0.04 1.41 1.30 3dfeA1 GLU 97 H 0.01 0.20 0.06 -0.55 8.60 8.32 3dfeA1 GLU 97 HA -0.00 0.24 0.85 -0.75 4.29 4.63 3dfeA1 GLU 97 HB2 -0.00 -0.02 -0.07 -0.04 2.09 1.95 3dfeA1 GLU 97 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.99 3dfeA1 GLU 97 HG2 -0.02 0.02 -0.43 -0.04 2.34 1.86 3dfeA1 GLU 97 HG3 -0.02 0.06 -0.35 -0.04 2.34 2.00 3dfeA1 VAL 98 H -0.01 0.67 0.13 -0.55 8.24 8.48 3dfeA1 VAL 98 HA -0.00 -0.01 0.61 -0.75 4.13 3.97 3dfeA1 VAL 98 HB -0.01 0.04 0.06 -0.04 2.12 2.16 3dfeA1 VAL 98 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.75 3dfeA1 VAL 98 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.82 3dfeA1 LEU 99 H -0.02 0.06 0.22 -0.55 8.37 8.09 3dfeA1 LEU 99 HA -0.20 0.18 0.80 -0.75 4.35 4.37 3dfeA1 LEU 99 HB2 0.02 -0.05 0.16 -0.04 1.64 1.72 3dfeA1 LEU 99 HB3 -0.23 -0.01 -0.02 -0.04 1.64 1.34 3dfeA1 LEU 99 HG -0.09 0.03 -0.01 -0.04 1.64 1.52 3dfeA1 LEU 99 HD13 -0.02 -0.00 -0.25 -0.04 0.93 0.62 3dfeA1 LEU 99 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 3dfeA1 TYR 100 H 0.07 0.09 0.19 -0.55 8.29 8.09 3dfeA1 TYR 100 HA 0.00 0.21 0.72 -0.75 4.56 4.74 3dfeA1 TYR 100 HB2 0.00 -0.04 0.04 -0.04 3.06 3.02 3dfeA1 TYR 100 HB3 0.00 -0.01 0.07 -0.04 2.98 2.99 3dfeA1 TYR 100 HD2 0.00 -0.05 -0.02 -0.04 7.15 7.04 3dfeA1 TYR 100 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 3dfeA1 GLY 101 H 0.14 0.13 0.02 -0.55 8.43 8.17 3dfeA1 GLY 101 HA2 0.05 0.05 0.15 -0.51 4.01 3.76 3dfeA1 GLY 101 HA3 0.06 0.15 0.29 -0.51 4.01 4.00