============================================================================= 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 -36.768 29.441 21.858 -99.200 -91.000 PHE 42 1.000 -32.955 28.700 17.720 -99.200 -91.000 PHE 62 1.000 -28.312 37.039 12.957 -99.200 -91.000 PHE 63 1.000 -30.482 32.155 7.131 -99.200 -91.000 TYR 66 0.840 -22.710 34.381 11.194 -99.200 -91.000 TYR 71 0.840 -37.469 22.667 7.375 -99.200 -91.000 TYR 79 0.840 -54.372 17.472 24.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dfeE1 SER 2 HA -0.09 0.12 0.28 -0.75 4.49 4.04 3dfeE1 SER 2 HB2 -0.07 -0.04 0.02 -0.04 3.95 3.83 3dfeE1 SER 2 HB3 -0.04 -0.07 -0.04 -0.04 3.93 3.75 3dfeE1 LYS 3 H -0.04 0.49 0.16 -0.55 8.42 8.48 3dfeE1 LYS 3 HA -0.02 0.13 0.97 -0.75 4.32 4.65 3dfeE1 ARG 4 H -0.01 0.13 0.17 -0.55 8.46 8.20 3dfeE1 ARG 4 HA -0.00 0.15 0.72 -0.75 4.34 4.46 3dfeE1 ALA 5 H 0.01 0.70 0.48 -0.55 8.40 9.04 3dfeE1 ALA 5 HA 0.00 0.21 0.80 -0.75 4.34 4.60 3dfeE1 ALA 5 HB3 0.01 0.02 -0.07 -0.04 1.41 1.33 3dfeE1 ASN 6 H 0.01 0.37 0.15 -0.55 8.53 8.51 3dfeE1 ASN 6 HA 0.02 0.14 0.81 -0.75 4.76 4.97 3dfeE1 ASN 6 HB2 0.00 0.04 0.09 -0.04 2.88 2.97 3dfeE1 ASN 6 HB3 0.01 0.01 -0.07 -0.04 2.79 2.70 3dfeE1 ASN 6 HD21 0.01 -0.05 -0.12 -0.04 7.03 6.83 3dfeE1 ASN 6 HD22 0.00 0.10 -0.19 -0.04 7.74 7.62 3dfeE1 LYS 7 H 0.02 0.79 0.31 -0.55 8.42 8.99 3dfeE1 LYS 7 HA 0.01 0.17 0.82 -0.75 4.32 4.57 3dfeE1 LYS 7 HB2 0.03 -0.03 -0.05 -0.04 1.87 1.78 3dfeE1 LYS 7 HB3 0.03 0.03 0.16 -0.04 1.79 1.97 3dfeE1 LYS 7 HG2 -0.00 0.01 -0.30 -0.04 1.46 1.13 3dfeE1 LYS 7 HG3 0.02 -0.02 -0.14 -0.04 1.46 1.27 3dfeE1 LYS 7 HD2 0.04 0.00 -0.10 -0.04 1.69 1.59 3dfeE1 LYS 7 HD3 0.05 -0.03 -0.08 -0.04 1.68 1.58 3dfeE1 LYS 7 HE2 0.05 -0.01 -0.11 -0.04 2.99 2.87 3dfeE1 LYS 7 HE3 0.03 -0.01 -0.12 -0.04 2.99 2.85 3dfeE1 LEU 8 H -0.01 0.74 0.28 -0.55 8.37 8.84 3dfeE1 LEU 8 HA -0.06 0.15 0.85 -0.75 4.35 4.54 3dfeE1 LEU 8 HB2 -0.02 -0.03 0.09 -0.04 1.64 1.64 3dfeE1 LEU 8 HB3 -0.03 -0.01 0.20 -0.04 1.64 1.76 3dfeE1 LEU 8 HG -0.06 -0.01 -0.32 -0.04 1.64 1.20 3dfeE1 LEU 8 HD13 -0.04 0.04 -0.08 -0.04 0.93 0.81 3dfeE1 LEU 8 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 3dfeE1 VAL 9 H -0.29 0.83 0.42 -0.55 8.24 8.65 3dfeE1 VAL 9 HA -0.11 0.33 1.07 -0.75 4.13 4.66 3dfeE1 VAL 9 HB -1.39 -0.08 0.10 -0.04 2.12 0.71 3dfeE1 VAL 9 HG13 -0.17 0.01 -0.16 -0.04 0.97 0.61 3dfeE1 VAL 9 HG23 -0.17 0.01 -0.19 -0.04 0.95 0.56 3dfeE1 ILE 10 H 0.04 0.59 0.26 -0.55 8.25 8.58 3dfeE1 ILE 10 HA 0.06 0.26 1.09 -0.75 4.18 4.84 3dfeE1 ILE 10 HB 0.18 -0.09 0.14 -0.04 1.89 2.08 3dfeE1 ILE 10 HG12 -0.01 0.04 -0.13 -0.04 1.49 1.36 3dfeE1 ILE 10 HG13 -0.02 -0.04 -0.34 -0.04 1.21 0.76 3dfeE1 ILE 10 HG23 0.16 -0.00 -0.17 -0.04 0.93 0.89 3dfeE1 ILE 10 HD13 -0.13 -0.01 -0.14 -0.04 0.88 0.56 3dfeE1 VAL 11 H 0.13 0.69 0.34 -0.55 8.24 8.84 3dfeE1 VAL 11 HA 0.06 0.30 1.12 -0.75 4.13 4.87 3dfeE1 VAL 11 HB 0.09 -0.07 0.16 -0.04 2.12 2.26 3dfeE1 VAL 11 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 3dfeE1 VAL 11 HG23 0.10 -0.01 -0.13 -0.04 0.95 0.87 3dfeE1 THR 12 H 0.05 0.60 0.30 -0.55 8.28 8.68 3dfeE1 THR 12 HA -0.02 0.18 0.61 -0.75 4.39 4.40 3dfeE1 THR 12 HB 0.16 0.01 -0.17 -0.04 4.32 4.28 3dfeE1 THR 12 HG23 0.09 0.03 -0.19 -0.04 1.22 1.11 3dfeE1 GLU 13 H -0.02 0.24 0.19 -0.55 8.60 8.46 3dfeE1 GLU 13 HA -0.01 0.16 0.61 -0.75 4.29 4.29 3dfeE1 GLU 13 HB2 -0.00 -0.02 0.15 -0.04 2.09 2.18 3dfeE1 GLU 13 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 3dfeE1 GLU 13 HG2 0.04 0.07 0.08 -0.04 2.34 2.48 3dfeE1 GLU 13 HG3 0.04 0.10 0.15 -0.04 2.34 2.59 3dfeE1 LYS 14 H -0.02 0.29 0.20 -0.55 8.42 8.33 3dfeE1 LYS 14 HA -0.05 0.08 0.23 -0.75 4.32 3.83 3dfeE1 VAL 15 H -0.04 0.08 -0.27 -0.55 8.24 7.47 3dfeE1 VAL 15 HA -0.05 0.08 0.37 -0.75 4.13 3.77 3dfeE1 VAL 15 HB -0.05 0.04 0.05 -0.04 2.12 2.11 3dfeE1 VAL 15 HG13 0.02 0.01 0.04 -0.04 0.97 1.00 3dfeE1 VAL 15 HG23 -0.08 0.00 -0.07 -0.04 0.95 0.76 3dfeE1 LEU 16 H -0.18 0.49 -0.38 -0.55 8.37 7.76 3dfeE1 LEU 16 HA -0.34 0.11 0.65 -0.75 4.35 4.01 3dfeE1 LEU 16 HB2 -0.25 0.14 -0.00 -0.04 1.64 1.49 3dfeE1 LEU 16 HB3 -0.64 -0.06 0.11 -0.04 1.64 1.01 3dfeE1 LEU 16 HG -0.59 -0.07 -0.03 -0.04 1.64 0.91 3dfeE1 LEU 16 HD13 -0.54 0.01 -0.01 -0.04 0.93 0.35 3dfeE1 LEU 16 HD23 -1.28 0.02 -0.10 -0.04 0.89 -0.51 3dfeE1 LEU 17 H -0.04 0.55 -0.34 -0.55 8.37 7.99 3dfeE1 LEU 17 HA 0.27 0.04 0.26 -0.75 4.35 4.17 3dfeE1 LEU 17 HB2 -0.00 0.26 0.16 -0.04 1.64 2.01 3dfeE1 LEU 17 HB3 0.03 -0.06 0.08 -0.04 1.64 1.65 3dfeE1 LEU 17 HG -0.09 -0.01 -0.04 -0.04 1.64 1.47 3dfeE1 LEU 17 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 3dfeE1 LEU 17 HD23 0.28 -0.01 -0.15 -0.04 0.89 0.97 3dfeE1 LYS 18 H -0.00 0.20 -0.11 -0.55 8.42 7.96 3dfeE1 LYS 18 HA 0.05 0.08 0.36 -0.75 4.32 4.05 3dfeE1 LYS 19 H -0.08 0.11 -0.28 -0.55 8.42 7.61 3dfeE1 LYS 19 HA 0.02 0.07 0.39 -0.75 4.32 4.04 3dfeE1 VAL 20 H -0.14 0.71 -0.08 -0.55 8.24 8.18 3dfeE1 VAL 20 HA -0.12 0.02 0.38 -0.75 4.13 3.66 3dfeE1 VAL 20 HB -0.30 0.10 0.03 -0.04 2.12 1.91 3dfeE1 VAL 20 HG13 -0.69 -0.02 -0.14 -0.04 0.97 0.08 3dfeE1 VAL 20 HG23 -0.11 0.03 -0.02 -0.04 0.95 0.81 3dfeE1 ALA 21 H -0.16 0.61 -0.16 -0.55 8.40 8.14 3dfeE1 ALA 21 HA -0.64 -0.00 0.41 -0.75 4.34 3.35 3dfeE1 ALA 21 HB3 0.07 0.03 0.06 -0.04 1.41 1.53 3dfeE1 LYS 22 H -0.07 0.49 -0.26 -0.55 8.42 8.02 3dfeE1 LYS 22 HA -0.02 0.00 0.39 -0.75 4.32 3.94 3dfeE1 ILE 23 H -0.09 0.38 -0.23 -0.55 8.25 7.76 3dfeE1 ILE 23 HA -0.06 0.03 0.40 -0.75 4.18 3.80 3dfeE1 ILE 23 HB -0.12 0.13 0.12 -0.04 1.89 1.98 3dfeE1 ILE 23 HG12 -0.03 -0.04 -0.04 -0.04 1.49 1.34 3dfeE1 ILE 23 HG13 0.01 0.16 0.04 -0.04 1.21 1.38 3dfeE1 ILE 23 HG23 -0.08 -0.02 -0.14 -0.04 0.93 0.64 3dfeE1 ILE 23 HD13 0.08 -0.03 -0.16 -0.04 0.88 0.73 3dfeE1 ILE 24 H -0.24 0.52 -0.16 -0.55 8.25 7.83 3dfeE1 ILE 24 HA -0.13 -0.01 0.40 -0.75 4.18 3.68 3dfeE1 ILE 24 HB -0.42 0.14 0.15 -0.04 1.89 1.71 3dfeE1 ILE 24 HG12 -0.28 -0.06 -0.04 -0.04 1.49 1.07 3dfeE1 ILE 24 HG13 -0.43 0.13 0.03 -0.04 1.21 0.90 3dfeE1 ILE 24 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.62 3dfeE1 ILE 24 HD13 -0.88 -0.02 -0.12 -0.04 0.88 -0.19 3dfeE1 GLU 25 H -0.08 0.56 -0.11 -0.55 8.60 8.43 3dfeE1 GLU 25 HA 0.05 0.10 0.35 -0.75 4.29 4.03 3dfeE1 GLU 25 HB2 0.02 0.07 0.14 -0.04 2.09 2.28 3dfeE1 GLU 25 HB3 0.04 -0.03 -0.00 -0.04 1.99 1.96 3dfeE1 GLU 25 HG2 0.19 -0.01 -0.02 -0.04 2.34 2.45 3dfeE1 GLU 25 HG3 0.14 0.06 0.06 -0.04 2.34 2.56 3dfeE1 GLU 26 H -0.03 0.66 -0.10 -0.55 8.60 8.59 3dfeE1 GLU 26 HA -0.01 0.05 0.52 -0.75 4.29 4.10 3dfeE1 GLU 26 HB2 -0.03 0.08 0.11 -0.04 2.09 2.21 3dfeE1 GLU 26 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 3dfeE1 GLU 26 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.27 3dfeE1 GLU 26 HG3 -0.01 0.04 0.06 -0.04 2.34 2.40 3dfeE1 ALA 27 H -0.04 0.40 -0.42 -0.55 8.40 7.81 3dfeE1 ALA 27 HA -0.03 0.02 0.54 -0.75 4.34 4.12 3dfeE1 ALA 27 HB3 -0.04 0.00 0.08 -0.04 1.41 1.41 3dfeE1 GLY 28 H -0.01 0.34 -0.39 -0.55 8.43 7.83 3dfeE1 GLY 28 HA2 0.01 0.08 0.23 -0.51 4.01 3.81 3dfeE1 GLY 28 HA3 -0.00 0.06 0.69 -0.51 4.01 4.26 3dfeE1 ALA 29 H 0.01 0.34 0.05 -0.55 8.40 8.25 3dfeE1 ALA 29 HA 0.02 -0.04 0.46 -0.75 4.34 4.03 3dfeE1 ALA 29 HB3 0.05 0.00 -0.03 -0.04 1.41 1.39 3dfeE1 THR 30 H 0.03 0.11 0.25 -0.55 8.28 8.12 3dfeE1 THR 30 HA 0.02 0.13 0.54 -0.75 4.39 4.33 3dfeE1 THR 30 HB 0.01 -0.03 0.11 -0.04 4.32 4.38 3dfeE1 THR 30 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 3dfeE1 GLY 31 H 0.07 0.19 -0.03 -0.55 8.43 8.12 3dfeE1 GLY 31 HA2 -0.01 0.09 0.35 -0.51 4.01 3.93 3dfeE1 GLY 31 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 3dfeE1 TYR 32 H -0.25 0.32 0.22 -0.55 8.29 8.03 3dfeE1 TYR 32 HA 0.04 0.13 0.66 -0.75 4.56 4.65 3dfeE1 TYR 32 HB2 0.13 0.07 0.07 -0.04 3.06 3.29 3dfeE1 TYR 32 HB3 0.04 0.06 -0.09 -0.04 2.98 2.95 3dfeE1 TYR 32 HD2 0.14 0.05 -0.44 -0.04 7.15 6.87 3dfeE1 TYR 32 HE2 0.14 0.01 -0.11 -0.04 6.85 6.85 3dfeE1 THR 33 H 0.21 0.61 0.41 -0.55 8.28 8.97 3dfeE1 THR 33 HA 0.02 0.13 0.83 -0.75 4.39 4.62 3dfeE1 THR 33 HB 0.07 -0.02 0.16 -0.04 4.32 4.49 3dfeE1 THR 33 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 3dfeE1 VAL 34 H 0.02 0.25 0.21 -0.55 8.24 8.17 3dfeE1 VAL 34 HA -0.18 0.38 0.92 -0.75 4.13 4.49 3dfeE1 VAL 34 HB 0.02 0.02 -0.16 -0.04 2.12 1.96 3dfeE1 VAL 34 HG13 0.04 -0.01 -0.01 -0.04 0.97 0.94 3dfeE1 VAL 34 HG23 -0.64 -0.01 -0.14 -0.04 0.95 0.11 3dfeE1 VAL 35 H -0.17 0.48 0.31 -0.55 8.24 8.31 3dfeE1 VAL 35 HA -0.06 0.16 0.95 -0.75 4.13 4.42 3dfeE1 VAL 35 HB -0.05 -0.02 -0.05 -0.04 2.12 1.96 3dfeE1 VAL 35 HG13 -0.03 0.06 0.06 -0.04 0.97 1.03 3dfeE1 VAL 35 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.71 3dfeE1 ASP 36 H -0.05 0.12 0.20 -0.55 8.40 8.12 3dfeE1 ASP 36 HA -0.06 0.26 0.92 -0.75 4.63 4.99 3dfeE1 ASP 36 HB2 -0.03 -0.06 0.16 -0.04 2.71 2.74 3dfeE1 ASP 36 HB3 -0.03 0.08 0.06 -0.04 2.70 2.77 3dfeE1 THR 37 H -0.03 0.74 0.20 -0.55 8.28 8.64 3dfeE1 THR 37 HA -0.01 0.08 0.81 -0.75 4.39 4.51 3dfeE1 THR 37 HB -0.00 0.01 -0.03 -0.04 4.32 4.26 3dfeE1 THR 37 HG23 -0.02 0.01 -0.40 -0.04 1.22 0.77 3dfeE1 GLY 38 H -0.00 0.06 0.09 -0.55 8.43 8.03 3dfeE1 GLY 38 HA2 -0.01 0.22 0.85 -0.51 4.01 4.57 3dfeE1 GLY 38 HA3 -0.00 -0.03 0.36 -0.51 4.01 3.82 3dfeE1 GLY 39 H -0.00 0.08 0.13 -0.55 8.43 8.09 3dfeE1 GLY 39 HA2 0.00 0.06 0.14 -0.51 4.01 3.70 3dfeE1 GLY 39 HA3 0.00 0.19 0.39 -0.51 4.01 4.08 3dfeE1 ASN 59 HA -0.02 -0.24 0.40 -0.75 4.76 4.14 3dfeE1 ASN 59 HB2 -0.01 0.10 -0.18 -0.04 2.88 2.76 3dfeE1 ASN 59 HB3 -0.01 0.03 -0.02 -0.04 2.79 2.75 3dfeE1 ASN 59 HD21 -0.01 -0.04 -0.10 -0.04 7.03 6.85 3dfeE1 ASN 59 HD22 0.00 0.04 -0.24 -0.04 7.74 7.49 3dfeE1 VAL 60 H -0.03 0.67 0.28 -0.55 8.24 8.61 3dfeE1 VAL 60 HA -0.12 0.28 0.99 -0.75 4.13 4.53 3dfeE1 VAL 60 HB -0.11 -0.06 -0.16 -0.04 2.12 1.76 3dfeE1 VAL 60 HG13 -0.06 -0.00 -0.27 -0.04 0.97 0.59 3dfeE1 VAL 60 HG23 -0.39 -0.01 -0.09 -0.04 0.95 0.42 3dfeE1 LYS 61 H -0.17 0.65 0.31 -0.55 8.42 8.66 3dfeE1 LYS 61 HA -0.02 0.33 1.20 -0.75 4.32 5.08 3dfeE1 LYS 61 HB2 -0.01 -0.01 -0.08 -0.04 1.87 1.74 3dfeE1 LYS 61 HB3 -0.04 -0.05 0.06 -0.04 1.79 1.71 3dfeE1 LYS 61 HG2 -0.00 -0.04 -0.45 -0.04 1.46 0.93 3dfeE1 LYS 61 HG3 0.01 0.08 -0.13 -0.04 1.46 1.38 3dfeE1 LYS 61 HD2 0.05 -0.01 -0.15 -0.04 1.69 1.54 3dfeE1 LYS 61 HD3 0.05 -0.01 -0.12 -0.04 1.68 1.56 3dfeE1 LYS 61 HE2 0.01 -0.01 -0.12 -0.04 2.99 2.84 3dfeE1 LYS 61 HE3 0.02 -0.02 -0.17 -0.04 2.99 2.78 3dfeE1 PHE 62 H 0.16 0.71 0.36 -0.55 8.34 9.01 3dfeE1 PHE 62 HA 0.04 0.33 1.04 -0.75 4.62 5.28 3dfeE1 PHE 62 HB2 -0.05 -0.06 0.15 -0.04 3.15 3.14 3dfeE1 PHE 62 HB3 -0.06 0.02 -0.02 -0.04 3.06 2.95 3dfeE1 PHE 62 HD2 -0.09 0.08 -0.08 -0.04 7.28 7.14 3dfeE1 PHE 62 HE2 -0.11 -0.01 -0.14 -0.04 7.38 7.08 3dfeE1 PHE 62 HZ -0.09 0.08 0.03 -0.04 7.32 7.31 3dfeE1 GLU 63 H 0.19 0.56 0.36 -0.55 8.60 9.16 3dfeE1 GLU 63 HA 0.04 0.31 0.89 -0.75 4.29 4.77 3dfeE1 GLU 63 HB2 0.07 -0.09 0.10 -0.04 2.09 2.13 3dfeE1 GLU 63 HB3 0.04 -0.00 -0.03 -0.04 1.99 1.96 3dfeE1 GLU 63 HG2 0.01 0.06 -0.09 -0.04 2.34 2.27 3dfeE1 GLU 63 HG3 0.03 -0.01 -0.45 -0.04 2.34 1.87 3dfeE1 VAL 64 H 0.03 0.71 0.25 -0.55 8.24 8.68 3dfeE1 VAL 64 HA 0.10 0.15 1.03 -0.75 4.13 4.66 3dfeE1 VAL 64 HB 0.01 -0.05 0.13 -0.04 2.12 2.16 3dfeE1 VAL 64 HG13 0.05 0.07 -0.07 -0.04 0.97 0.98 3dfeE1 VAL 64 HG23 0.04 -0.00 -0.22 -0.04 0.95 0.73 3dfeE1 LEU 65 H 0.05 0.19 0.13 -0.55 8.37 8.19 3dfeE1 LEU 65 HA 0.02 0.26 0.89 -0.75 4.35 4.77 3dfeE1 LEU 65 HB2 0.03 -0.02 0.14 -0.04 1.64 1.75 3dfeE1 LEU 65 HB3 0.02 0.06 -0.04 -0.04 1.64 1.64 3dfeE1 LEU 65 HG 0.03 -0.07 -0.10 -0.04 1.64 1.46 3dfeE1 LEU 65 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 3dfeE1 LEU 65 HD23 0.02 0.01 -0.16 -0.04 0.89 0.71 3dfeE1 THR 66 H 0.01 0.57 0.34 -0.55 8.28 8.65 3dfeE1 THR 66 HA 0.01 0.10 0.74 -0.75 4.39 4.49 3dfeE1 THR 66 HB -0.00 -0.03 0.11 -0.04 4.32 4.36 3dfeE1 THR 66 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.19 3dfeE1 GLU 67 H 0.00 0.13 0.16 -0.55 8.60 8.35 3dfeE1 GLU 67 HA 0.00 0.09 0.40 -0.75 4.29 4.03 3dfeE1 ASN 68 H -0.00 0.11 0.04 -0.55 8.53 8.12 3dfeE1 ASN 68 HA -0.00 0.28 0.87 -0.75 4.76 5.15 3dfeE1 ASN 68 HB2 -0.00 -0.14 0.15 -0.04 2.88 2.85 3dfeE1 ASN 68 HB3 -0.00 0.11 -0.06 -0.04 2.79 2.80 3dfeE1 ASN 68 HD21 -0.01 0.05 -0.00 -0.04 7.03 7.03 3dfeE1 ASN 68 HD22 -0.00 0.05 0.00 -0.04 7.74 7.74 3dfeE1 ARG 69 H -0.00 0.16 0.14 -0.55 8.46 8.20 3dfeE1 ARG 69 HA -0.00 0.10 0.46 -0.75 4.34 4.15 3dfeE1 ARG 69 HB2 0.00 0.05 0.11 -0.04 1.90 2.02 3dfeE1 ARG 69 HB3 -0.00 -0.05 0.14 -0.04 1.80 1.85 3dfeE1 ARG 69 HG2 0.00 0.02 -0.04 -0.04 1.67 1.61 3dfeE1 ARG 69 HG3 -0.00 -0.02 -0.24 -0.04 1.67 1.37 3dfeE1 ARG 69 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 3dfeE1 ARG 69 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 3dfeE1 GLU 70 H -0.01 0.06 -0.10 -0.55 8.60 8.01 3dfeE1 GLU 70 HA -0.01 0.05 0.19 -0.75 4.29 3.77 3dfeE1 ALA 72 HA -0.02 -0.06 0.31 -0.75 4.34 3.81 3dfeE1 ALA 72 HB3 -0.01 0.02 0.08 -0.04 1.41 1.47 3dfeE1 GLU 73 H -0.02 0.67 -0.51 -0.55 8.60 8.20 3dfeE1 GLU 73 HA -0.03 -0.00 0.40 -0.75 4.29 3.91 3dfeE1 GLU 73 HB2 -0.02 0.08 0.06 -0.04 2.09 2.17 3dfeE1 GLU 73 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 3dfeE1 GLU 73 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 3dfeE1 GLU 73 HG3 -0.01 0.16 -0.06 -0.04 2.34 2.39 3dfeE1 LYS 74 H -0.03 0.63 0.37 -0.55 8.42 8.83 3dfeE1 LYS 74 HA -0.04 0.01 0.41 -0.75 4.32 3.94 3dfeE1 ILE 75 H -0.05 0.19 -0.21 -0.55 8.25 7.64 3dfeE1 ILE 75 HA -0.08 0.06 0.34 -0.75 4.18 3.75 3dfeE1 ILE 75 HB -0.07 0.13 0.05 -0.04 1.89 1.96 3dfeE1 ILE 75 HG12 -0.07 0.08 -0.04 -0.04 1.49 1.42 3dfeE1 ILE 75 HG13 -0.05 -0.03 -0.01 -0.04 1.21 1.07 3dfeE1 ILE 75 HG23 -0.12 -0.02 -0.18 -0.04 0.93 0.57 3dfeE1 ILE 75 HD13 -0.06 0.00 -0.00 -0.04 0.88 0.78 3dfeE1 ALA 76 H -0.06 0.47 -0.22 -0.55 8.40 8.04 3dfeE1 ALA 76 HA -0.11 -0.01 0.37 -0.75 4.34 3.84 3dfeE1 ALA 76 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 3dfeE1 ASP 77 H -0.07 0.73 -0.02 -0.55 8.40 8.50 3dfeE1 ASP 77 HA -0.10 -0.02 0.45 -0.75 4.63 4.21 3dfeE1 ASP 77 HB2 -0.06 0.13 0.18 -0.04 2.71 2.92 3dfeE1 ASP 77 HB3 -0.06 -0.06 -0.01 -0.04 2.70 2.53 3dfeE1 GLN 78 H -0.09 0.61 -0.12 -0.55 8.47 8.33 3dfeE1 GLN 78 HA -0.11 -0.01 0.41 -0.75 4.36 3.89 3dfeE1 GLN 78 HB2 -0.09 0.12 0.14 -0.04 2.15 2.28 3dfeE1 GLN 78 HB3 -0.09 -0.05 -0.06 -0.04 2.02 1.77 3dfeE1 GLN 78 HG2 -0.08 -0.06 0.02 -0.04 2.40 2.24 3dfeE1 GLN 78 HG3 -0.07 0.09 0.06 -0.04 2.39 2.43 3dfeE1 GLN 78 HE21 -0.04 0.03 -0.07 -0.04 6.97 6.85 3dfeE1 GLN 78 HE22 -0.05 -0.04 -0.03 -0.04 7.69 7.53 3dfeE1 VAL 79 H -0.14 0.58 -0.17 -0.55 8.24 7.97 3dfeE1 VAL 79 HA 0.01 0.01 0.44 -0.75 4.13 3.84 3dfeE1 VAL 79 HB -0.18 0.08 0.12 -0.04 2.12 2.10 3dfeE1 VAL 79 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.80 3dfeE1 VAL 79 HG23 -0.07 0.04 0.00 -0.04 0.95 0.88 3dfeE1 ALA 80 H -0.35 0.61 -0.09 -0.55 8.40 8.03 3dfeE1 ALA 80 HA -1.30 -0.02 0.36 -0.75 4.34 2.62 3dfeE1 ALA 80 HB3 -0.34 0.01 0.11 -0.04 1.41 1.16 3dfeE1 ILE 81 H -0.16 0.65 0.02 -0.55 8.25 8.21 3dfeE1 ILE 81 HA -0.05 -0.01 0.35 -0.75 4.18 3.71 3dfeE1 ILE 81 HB -0.11 0.09 0.13 -0.04 1.89 1.96 3dfeE1 ILE 81 HG12 -0.05 -0.06 0.05 -0.04 1.49 1.38 3dfeE1 ILE 81 HG13 -0.09 0.07 0.15 -0.04 1.21 1.31 3dfeE1 ILE 81 HG23 -0.07 -0.02 -0.09 -0.04 0.93 0.71 3dfeE1 ILE 81 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.72 3dfeE1 LYS 82 H -0.22 0.41 -0.29 -0.55 8.42 7.76 3dfeE1 LYS 82 HA -0.24 0.04 0.41 -0.75 4.32 3.77 3dfeE1 PHE 83 H -0.01 0.48 -0.08 -0.55 8.34 8.18 3dfeE1 PHE 83 HA 0.21 0.23 1.17 -0.75 4.62 5.47 3dfeE1 PHE 83 HB2 0.27 0.13 0.03 -0.04 3.15 3.54 3dfeE1 PHE 83 HB3 0.20 -0.11 0.02 -0.04 3.06 3.13 3dfeE1 PHE 83 HD2 0.03 0.04 -0.01 -0.04 7.28 7.30 3dfeE1 PHE 83 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.18 3dfeE1 PHE 83 HZ -0.05 -0.03 -0.07 -0.04 7.32 7.13 3dfeE1 PHE 84 H 0.35 0.65 0.23 -0.55 8.34 9.01 3dfeE1 PHE 84 HA 0.17 0.24 0.41 -0.75 4.62 4.68 3dfeE1 PHE 84 HB2 0.07 0.16 0.19 -0.04 3.15 3.53 3dfeE1 PHE 84 HB3 0.07 -0.01 0.08 -0.04 3.06 3.16 3dfeE1 PHE 84 HD2 0.13 -0.07 -0.15 -0.04 7.28 7.15 3dfeE1 PHE 84 HE2 0.08 -0.05 -0.26 -0.04 7.38 7.11 3dfeE1 PHE 84 HZ 0.06 0.01 -0.21 -0.04 7.32 7.14 3dfeE1 THR 85 H 0.18 0.20 -0.21 -0.55 8.28 7.90 3dfeE1 THR 85 HA 0.09 0.11 0.64 -0.75 4.39 4.48 3dfeE1 THR 85 HB 0.04 -0.03 0.10 -0.04 4.32 4.39 3dfeE1 THR 85 HG23 0.06 0.00 0.00 -0.04 1.22 1.24 3dfeE1 ASP 86 H 0.19 0.24 -0.32 -0.55 8.40 7.96 3dfeE1 ASP 86 HA -0.06 0.14 0.87 -0.75 4.63 4.83 3dfeE1 ASP 86 HB2 0.31 0.11 0.12 -0.04 2.71 3.20 3dfeE1 ASP 86 HB3 -0.22 -0.08 0.03 -0.04 2.70 2.39 3dfeE1 TYR 87 H 0.28 0.58 0.28 -0.55 8.29 8.87 3dfeE1 TYR 87 HA -0.01 0.12 0.95 -0.75 4.56 4.87 3dfeE1 TYR 87 HB2 0.09 0.05 -0.01 -0.04 3.06 3.16 3dfeE1 TYR 87 HB3 -0.03 -0.08 0.11 -0.04 2.98 2.94 3dfeE1 TYR 87 HD2 0.10 0.04 0.05 -0.04 7.15 7.30 3dfeE1 TYR 87 HE2 0.07 -0.01 -0.02 -0.04 6.85 6.85 3dfeE1 ALA 88 H 0.04 0.03 0.18 -0.55 8.40 8.11 3dfeE1 ALA 88 HA -0.15 0.16 0.62 -0.75 4.34 4.22 3dfeE1 ALA 88 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 3dfeE1 GLY 89 H -0.33 0.25 0.24 -0.55 8.43 8.05 3dfeE1 GLY 89 HA2 -0.21 0.21 0.56 -0.51 4.01 4.05 3dfeE1 GLY 89 HA3 -1.08 0.03 0.44 -0.51 4.01 2.89 3dfeE1 ILE 90 H 0.09 0.70 0.40 -0.55 8.25 8.89 3dfeE1 ILE 90 HA 0.20 0.14 0.79 -0.75 4.18 4.56 3dfeE1 ILE 90 HB 0.08 0.03 -0.05 -0.04 1.89 1.91 3dfeE1 ILE 90 HG12 0.27 0.02 -0.15 -0.04 1.49 1.58 3dfeE1 ILE 90 HG13 0.13 0.03 0.08 -0.04 1.21 1.41 3dfeE1 ILE 90 HG23 0.17 -0.00 -0.01 -0.04 0.93 1.04 3dfeE1 ILE 90 HD13 0.13 -0.01 -0.07 -0.04 0.88 0.89 3dfeE1 ILE 91 H 0.24 0.26 0.17 -0.55 8.25 8.37 3dfeE1 ILE 91 HA 0.08 0.35 1.13 -0.75 4.18 4.99 3dfeE1 ILE 91 HB 0.08 -0.03 0.12 -0.04 1.89 2.01 3dfeE1 ILE 91 HG12 0.14 0.04 -0.03 -0.04 1.49 1.61 3dfeE1 ILE 91 HG13 0.36 -0.10 -0.42 -0.04 1.21 1.01 3dfeE1 ILE 91 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.79 3dfeE1 ILE 91 HD13 -0.25 -0.01 -0.02 -0.04 0.88 0.56 3dfeE1 TYR 92 H -0.21 0.63 0.37 -0.55 8.29 8.53 3dfeE1 TYR 92 HA 0.03 0.14 0.68 -0.75 4.56 4.66 3dfeE1 TYR 92 HB2 0.03 -0.00 0.16 -0.04 3.06 3.20 3dfeE1 TYR 92 HB3 0.04 0.05 -0.08 -0.04 2.98 2.95 3dfeE1 TYR 92 HD2 0.04 0.00 -0.30 -0.04 7.15 6.85 3dfeE1 TYR 92 HE2 0.03 -0.00 -0.14 -0.04 6.85 6.70 3dfeE1 ILE 93 H 0.20 0.23 0.21 -0.55 8.25 8.34 3dfeE1 ILE 93 HA 0.02 0.34 1.10 -0.75 4.18 4.89 3dfeE1 ILE 93 HB 0.06 -0.03 0.05 -0.04 1.89 1.93 3dfeE1 ILE 93 HG12 0.00 0.04 -0.14 -0.04 1.49 1.35 3dfeE1 ILE 93 HG13 0.03 -0.07 -0.34 -0.04 1.21 0.79 3dfeE1 ILE 93 HG23 0.03 -0.02 -0.24 -0.04 0.93 0.66 3dfeE1 ILE 93 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 3dfeE1 CYS 94 H 0.06 0.65 0.33 -0.55 8.50 9.00 3dfeE1 CYS 94 HA 0.09 0.11 0.83 -0.75 4.58 4.85 3dfeE1 CYS 94 HB2 0.09 0.01 0.08 -0.04 2.97 3.11 3dfeE1 CYS 94 HB3 0.08 0.09 0.02 -0.04 2.97 3.12 3dfeE1 GLU 95 H 0.04 0.13 0.16 -0.55 8.60 8.38 3dfeE1 GLU 95 HA 0.03 0.15 0.77 -0.75 4.29 4.48 3dfeE1 ALA 96 H 0.02 0.70 0.41 -0.55 8.40 8.98 3dfeE1 ALA 96 HA 0.02 0.13 0.79 -0.75 4.34 4.53 3dfeE1 ALA 96 HB3 0.02 0.01 -0.12 -0.04 1.41 1.28 3dfeE1 GLU 97 H 0.01 0.21 0.07 -0.55 8.60 8.35 3dfeE1 GLU 97 HA -0.00 0.21 0.85 -0.75 4.29 4.60 3dfeE1 GLU 97 HB2 0.00 -0.02 -0.08 -0.04 2.09 1.96 3dfeE1 GLU 97 HB3 0.00 -0.03 0.11 -0.04 1.99 2.04 3dfeE1 GLU 97 HG2 -0.02 0.04 -0.31 -0.04 2.34 2.01 3dfeE1 GLU 97 HG3 -0.01 0.01 -0.21 -0.04 2.34 2.08 3dfeE1 VAL 98 H -0.01 0.68 0.14 -0.55 8.24 8.50 3dfeE1 VAL 98 HA 0.01 0.02 0.61 -0.75 4.13 4.01 3dfeE1 VAL 98 HB -0.01 0.07 0.06 -0.04 2.12 2.19 3dfeE1 VAL 98 HG13 0.00 0.01 -0.29 -0.04 0.97 0.65 3dfeE1 VAL 98 HG23 0.01 0.01 -0.11 -0.04 0.95 0.81 3dfeE1 LEU 99 H 0.00 0.09 0.21 -0.55 8.37 8.13 3dfeE1 LEU 99 HA -0.18 0.18 0.74 -0.75 4.35 4.34 3dfeE1 LEU 99 HB2 0.06 -0.04 0.17 -0.04 1.64 1.79 3dfeE1 LEU 99 HB3 -0.06 0.00 -0.01 -0.04 1.64 1.53 3dfeE1 LEU 99 HG -0.04 0.02 0.01 -0.04 1.64 1.58 3dfeE1 LEU 99 HD13 -0.02 0.06 -0.21 -0.04 0.93 0.73 3dfeE1 LEU 99 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 3dfeE1 TYR 100 H 0.08 0.13 0.15 -0.55 8.29 8.10 3dfeE1 TYR 100 HA 0.00 0.16 0.63 -0.75 4.56 4.61 3dfeE1 TYR 100 HB2 0.00 -0.03 0.01 -0.04 3.06 3.00 3dfeE1 TYR 100 HB3 0.00 -0.02 -0.01 -0.04 2.98 2.91 3dfeE1 TYR 100 HD2 0.00 -0.07 -0.06 -0.04 7.15 6.98 3dfeE1 TYR 100 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 3dfeE1 GLY 101 H 0.11 0.14 -0.00 -0.55 8.43 8.13 3dfeE1 GLY 101 HA2 0.06 0.08 0.15 -0.51 4.01 3.79 3dfeE1 GLY 101 HA3 0.05 0.14 0.32 -0.51 4.01 4.01