============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 10 0.840 -2.648 -18.211 -5.862 -99.200 -91.000 PHE 35 1.000 -3.299 17.589 5.311 -99.200 -91.000 PHE 53 1.000 -4.433 10.292 -3.941 -99.200 -91.000 PHE 54 1.000 4.311 9.527 -2.268 -99.200 -91.000 TYR 73 0.840 9.317 -12.474 1.529 -99.200 -91.000 PHE 76 1.000 1.313 -14.193 -6.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c99A4 MET 1 HA -0.01 -0.04 0.18 -0.75 4.52 3.89 1c99A4 MET 1 HB2 -0.01 0.04 -0.01 -0.04 2.15 2.13 1c99A4 MET 1 HB3 -0.02 0.00 0.06 -0.04 2.03 2.03 1c99A4 MET 1 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.61 1c99A4 MET 1 HG3 -0.01 0.01 0.05 -0.04 2.56 2.57 1c99A4 MET 1 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.05 1c99A4 GLU 2 H -0.01 0.33 0.12 -0.55 8.60 8.49 1c99A4 GLU 2 HA -0.02 0.14 0.46 -0.75 4.29 4.12 1c99A4 GLU 2 HB2 -0.00 0.08 0.12 -0.04 2.09 2.25 1c99A4 GLU 2 HB3 0.00 -0.06 0.17 -0.04 1.99 2.06 1c99A4 GLU 2 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 1c99A4 GLU 2 HG3 0.01 -0.03 -0.24 -0.04 2.34 2.04 1c99A4 ASN 3 H -0.01 0.18 0.04 -0.55 8.53 8.20 1c99A4 ASN 3 HA -0.00 0.11 0.41 -0.75 4.76 4.53 1c99A4 ASN 3 HB2 0.01 0.06 0.12 -0.04 2.88 3.03 1c99A4 ASN 3 HB3 -0.00 0.00 0.07 -0.04 2.79 2.82 1c99A4 ASN 3 HD21 0.00 0.00 -0.09 -0.04 7.03 6.91 1c99A4 ASN 3 HD22 0.01 0.03 -0.04 -0.04 7.74 7.69 1c99A4 LEU 4 H -0.02 0.10 -0.43 -0.55 8.37 7.47 1c99A4 LEU 4 HA -0.03 0.07 0.48 -0.75 4.35 4.12 1c99A4 LEU 4 HB2 -0.02 0.09 0.05 -0.04 1.64 1.72 1c99A4 LEU 4 HB3 -0.02 0.03 0.01 -0.04 1.64 1.62 1c99A4 LEU 4 HG -0.01 -0.06 0.00 -0.04 1.64 1.53 1c99A4 LEU 4 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1c99A4 LEU 4 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.81 1c99A4 ASN 5 H -0.04 0.63 -0.13 -0.55 8.53 8.44 1c99A4 ASN 5 HA -0.07 0.01 0.45 -0.75 4.76 4.39 1c99A4 ASN 5 HB2 -0.05 0.08 0.16 -0.04 2.88 3.02 1c99A4 ASN 5 HB3 -0.06 -0.05 0.11 -0.04 2.79 2.75 1c99A4 ASN 5 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.90 1c99A4 ASN 5 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.62 1c99A4 MET 6 H -0.10 0.18 -0.74 -0.55 8.47 7.27 1c99A4 MET 6 HA -0.38 0.11 0.64 -0.75 4.52 4.12 1c99A4 MET 6 HB2 -0.06 0.10 0.06 -0.04 2.15 2.20 1c99A4 MET 6 HB3 -0.07 0.05 0.25 -0.04 2.03 2.22 1c99A4 MET 6 HG2 0.05 -0.03 -0.17 -0.04 2.63 2.43 1c99A4 MET 6 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 1c99A4 MET 6 HE3 0.27 0.00 -0.02 -0.04 2.10 2.31 1c99A4 ASP 7 H -0.11 0.66 0.15 -0.55 8.40 8.56 1c99A4 ASP 7 HA -0.00 0.04 0.48 -0.75 4.63 4.39 1c99A4 ASP 7 HB2 0.03 -0.02 0.07 -0.04 2.71 2.75 1c99A4 ASP 7 HB3 0.02 0.04 0.17 -0.04 2.70 2.89 1c99A4 LEU 8 H -0.09 0.64 -0.02 -0.55 8.37 8.36 1c99A4 LEU 8 HA -0.03 -0.00 0.38 -0.75 4.35 3.95 1c99A4 LEU 8 HB2 -0.04 0.03 0.14 -0.04 1.64 1.73 1c99A4 LEU 8 HB3 -0.06 0.02 0.06 -0.04 1.64 1.61 1c99A4 LEU 8 HG -0.03 -0.01 -0.03 -0.04 1.64 1.53 1c99A4 LEU 8 HD13 -0.03 0.01 -0.23 -0.04 0.93 0.63 1c99A4 LEU 8 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 1c99A4 LEU 9 H -0.20 0.19 -0.80 -0.55 8.37 7.01 1c99A4 LEU 9 HA -0.08 0.03 0.44 -0.75 4.35 3.99 1c99A4 LEU 9 HB2 -0.17 0.28 0.22 -0.04 1.64 1.93 1c99A4 LEU 9 HB3 -0.47 0.13 0.27 -0.04 1.64 1.53 1c99A4 LEU 9 HG -0.07 -0.06 -0.18 -0.04 1.64 1.29 1c99A4 LEU 9 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.83 1c99A4 LEU 9 HD23 -0.09 0.01 0.03 -0.04 0.89 0.79 1c99A4 TYR 10 H -0.52 0.65 0.10 -0.55 8.29 7.96 1c99A4 TYR 10 HA 0.04 0.02 0.39 -0.75 4.56 4.26 1c99A4 TYR 10 HB2 0.07 0.03 0.11 -0.04 3.06 3.23 1c99A4 TYR 10 HB3 0.14 -0.02 0.08 -0.04 2.98 3.14 1c99A4 TYR 10 HD2 0.06 -0.06 -0.00 -0.04 7.15 7.10 1c99A4 TYR 10 HE2 0.09 -0.05 -0.04 -0.04 6.85 6.81 1c99A4 MET 11 H 0.08 0.66 -0.26 -0.55 8.47 8.40 1c99A4 MET 11 HA 0.08 0.01 0.47 -0.75 4.52 4.32 1c99A4 MET 11 HB2 0.05 0.12 0.13 -0.04 2.15 2.41 1c99A4 MET 11 HB3 0.02 0.06 0.07 -0.04 2.03 2.14 1c99A4 MET 11 HG2 0.04 -0.03 0.08 -0.04 2.63 2.68 1c99A4 MET 11 HG3 0.03 -0.00 -0.00 -0.04 2.56 2.54 1c99A4 MET 11 HE3 0.01 0.01 -0.08 -0.04 2.10 1.99 1c99A4 ALA 12 H 0.01 0.42 -0.40 -0.55 8.40 7.88 1c99A4 ALA 12 HA 0.01 -0.07 0.48 -0.75 4.34 4.01 1c99A4 ALA 12 HB3 -0.01 0.02 0.21 -0.04 1.41 1.59 1c99A4 ALA 13 H 0.05 0.53 -0.34 -0.55 8.40 8.09 1c99A4 ALA 13 HA 0.02 -0.01 0.48 -0.75 4.34 4.07 1c99A4 ALA 13 HB3 0.06 0.07 0.13 -0.04 1.41 1.63 1c99A4 ALA 14 H 0.06 0.37 -0.30 -0.55 8.40 7.98 1c99A4 ALA 14 HA 0.04 0.04 0.48 -0.75 4.34 4.16 1c99A4 ALA 14 HB3 0.05 0.05 0.17 -0.04 1.41 1.63 1c99A4 VAL 15 H 0.03 0.63 0.07 -0.55 8.24 8.42 1c99A4 VAL 15 HA 0.02 0.01 0.44 -0.75 4.13 3.85 1c99A4 VAL 15 HB 0.01 0.08 0.15 -0.04 2.12 2.33 1c99A4 VAL 15 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.91 1c99A4 VAL 15 HG23 0.02 -0.01 0.06 -0.04 0.95 0.97 1c99A4 MET 16 H 0.02 0.70 -0.18 -0.55 8.47 8.46 1c99A4 MET 16 HA 0.01 -0.02 0.45 -0.75 4.52 4.20 1c99A4 MET 16 HB2 0.01 0.08 0.30 -0.04 2.15 2.50 1c99A4 MET 16 HB3 0.00 -0.09 0.02 -0.04 2.03 1.92 1c99A4 MET 16 HG2 0.00 0.10 0.12 -0.04 2.63 2.81 1c99A4 MET 16 HG3 -0.00 -0.06 -0.05 -0.04 2.56 2.40 1c99A4 MET 16 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 1c99A4 MET 17 H 0.02 0.74 -0.09 -0.55 8.47 8.60 1c99A4 MET 17 HA 0.02 -0.01 0.49 -0.75 4.52 4.26 1c99A4 MET 17 HB2 0.03 0.12 0.24 -0.04 2.15 2.50 1c99A4 MET 17 HB3 0.03 -0.07 0.05 -0.04 2.03 2.00 1c99A4 MET 17 HG2 0.03 0.10 0.19 -0.04 2.63 2.91 1c99A4 MET 17 HG3 0.04 -0.05 0.04 -0.04 2.56 2.54 1c99A4 MET 17 HE3 0.03 0.00 -0.01 -0.04 2.10 2.08 1c99A4 GLY 18 H 0.02 0.67 -0.15 -0.55 8.43 8.42 1c99A4 GLY 18 HA2 0.02 0.03 0.50 -0.51 4.01 4.05 1c99A4 GLY 18 HA3 0.02 0.09 0.35 -0.51 4.01 3.96 1c99A4 LEU 19 H 0.01 0.84 0.05 -0.55 8.37 8.73 1c99A4 LEU 19 HA 0.01 -0.01 0.47 -0.75 4.35 4.07 1c99A4 LEU 19 HB2 0.00 -0.07 0.10 -0.04 1.64 1.63 1c99A4 LEU 19 HB3 0.01 0.06 0.20 -0.04 1.64 1.86 1c99A4 LEU 19 HG 0.01 0.15 0.35 -0.04 1.64 2.11 1c99A4 LEU 19 HD13 0.00 -0.03 -0.14 -0.04 0.93 0.72 1c99A4 LEU 19 HD23 0.00 -0.03 -0.14 -0.04 0.89 0.68 1c99A4 ALA 20 H 0.01 0.61 -0.13 -0.55 8.40 8.34 1c99A4 ALA 20 HA -0.00 -0.01 0.47 -0.75 4.34 4.04 1c99A4 ALA 20 HB3 0.00 0.09 0.14 -0.04 1.41 1.60 1c99A4 ALA 21 H 0.01 0.34 -0.48 -0.55 8.40 7.73 1c99A4 ALA 21 HA 0.01 -0.01 0.47 -0.75 4.34 4.06 1c99A4 ALA 21 HB3 0.02 0.03 0.19 -0.04 1.41 1.61 1c99A4 ILE 22 H 0.01 0.70 -0.08 -0.55 8.25 8.34 1c99A4 ILE 22 HA 0.01 0.02 0.45 -0.75 4.18 3.91 1c99A4 ILE 22 HB 0.01 0.08 0.26 -0.04 1.89 2.19 1c99A4 ILE 22 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 1c99A4 ILE 22 HG13 0.01 0.46 0.14 -0.04 1.21 1.79 1c99A4 ILE 22 HG23 0.01 -0.03 -0.02 -0.04 0.93 0.85 1c99A4 ILE 22 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 1c99A4 GLY 23 H 0.00 0.64 0.07 -0.55 8.43 8.59 1c99A4 GLY 23 HA2 -0.00 -0.00 0.43 -0.51 4.01 3.92 1c99A4 GLY 23 HA3 -0.00 0.08 0.35 -0.51 4.01 3.93 1c99A4 ALA 24 H -0.01 0.63 -0.21 -0.55 8.40 8.27 1c99A4 ALA 24 HA -0.02 -0.05 0.44 -0.75 4.34 3.95 1c99A4 ALA 24 HB3 -0.02 -0.00 0.13 -0.04 1.41 1.48 1c99A4 ALA 25 H -0.00 0.66 -0.23 -0.55 8.40 8.27 1c99A4 ALA 25 HA -0.01 -0.04 0.46 -0.75 4.34 4.00 1c99A4 ALA 25 HB3 0.02 0.03 0.17 -0.04 1.41 1.60 1c99A4 ILE 26 H 0.00 0.68 -0.08 -0.55 8.25 8.30 1c99A4 ILE 26 HA 0.01 0.02 0.40 -0.75 4.18 3.85 1c99A4 ILE 26 HB -0.00 0.09 0.24 -0.04 1.89 2.18 1c99A4 ILE 26 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 1c99A4 ILE 26 HG13 0.01 0.41 0.13 -0.04 1.21 1.71 1c99A4 ILE 26 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1c99A4 ILE 26 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.77 1c99A4 GLY 27 H -0.01 0.64 0.07 -0.55 8.43 8.58 1c99A4 GLY 27 HA2 -0.01 0.01 0.50 -0.51 4.01 4.01 1c99A4 GLY 27 HA3 -0.02 0.08 0.35 -0.51 4.01 3.91 1c99A4 ILE 28 H -0.04 0.74 -0.05 -0.55 8.25 8.35 1c99A4 ILE 28 HA -0.10 -0.06 0.42 -0.75 4.18 3.69 1c99A4 ILE 28 HB -0.10 0.17 0.20 -0.04 1.89 2.12 1c99A4 ILE 28 HG12 -0.30 -0.00 0.00 -0.04 1.49 1.14 1c99A4 ILE 28 HG13 -0.39 -0.06 -0.05 -0.04 1.21 0.67 1c99A4 ILE 28 HG23 -0.09 0.00 0.09 -0.04 0.93 0.89 1c99A4 ILE 28 HD13 -0.18 -0.01 -0.20 -0.04 0.88 0.44 1c99A4 GLY 29 H -0.03 0.61 -0.26 -0.55 8.43 8.20 1c99A4 GLY 29 HA2 0.01 -0.05 0.39 -0.51 4.01 3.85 1c99A4 GLY 29 HA3 0.02 0.15 0.34 -0.51 4.01 4.01 1c99A4 ILE 30 H -0.00 0.35 -0.34 -0.55 8.25 7.70 1c99A4 ILE 30 HA 0.02 0.02 0.45 -0.75 4.18 3.92 1c99A4 ILE 30 HB -0.00 0.05 0.37 -0.04 1.89 2.26 1c99A4 ILE 30 HG12 0.01 -0.06 0.05 -0.04 1.49 1.44 1c99A4 ILE 30 HG13 0.00 0.66 0.15 -0.04 1.21 1.99 1c99A4 ILE 30 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 1c99A4 ILE 30 HD13 0.00 -0.05 -0.06 -0.04 0.88 0.73 1c99A4 LEU 31 H 0.00 0.58 0.19 -0.55 8.37 8.59 1c99A4 LEU 31 HA 0.05 0.04 0.53 -0.75 4.35 4.22 1c99A4 LEU 31 HB2 0.02 -0.01 0.13 -0.04 1.64 1.74 1c99A4 LEU 31 HB3 -0.00 0.05 0.12 -0.04 1.64 1.76 1c99A4 LEU 31 HG 0.04 0.01 0.01 -0.04 1.64 1.65 1c99A4 LEU 31 HD13 0.06 0.00 -0.22 -0.04 0.93 0.73 1c99A4 LEU 31 HD23 0.11 -0.02 0.08 -0.04 0.89 1.02 1c99A4 GLY 32 H -0.03 0.45 0.05 -0.55 8.43 8.35 1c99A4 GLY 32 HA2 -0.01 -0.05 0.46 -0.51 4.01 3.90 1c99A4 GLY 32 HA3 -0.11 0.16 0.37 -0.51 4.01 3.92 1c99A4 GLY 33 H 0.03 0.38 -0.28 -0.55 8.43 8.02 1c99A4 GLY 33 HA2 0.11 -0.05 0.44 -0.51 4.01 4.00 1c99A4 GLY 33 HA3 0.07 0.27 0.41 -0.51 4.01 4.24 1c99A4 LYS 34 H 0.06 0.44 -0.28 -0.55 8.42 8.09 1c99A4 LYS 34 HA 0.04 0.04 0.53 -0.75 4.32 4.17 1c99A4 LYS 34 HB2 0.01 -0.07 0.07 -0.04 1.87 1.84 1c99A4 LYS 34 HB3 0.03 0.08 0.17 -0.04 1.79 2.03 1c99A4 LYS 34 HG2 0.07 0.11 0.42 -0.04 1.46 2.02 1c99A4 LYS 34 HG3 0.09 -0.02 0.11 -0.04 1.46 1.60 1c99A4 LYS 34 HD2 0.05 -0.08 0.06 -0.04 1.69 1.68 1c99A4 LYS 34 HD3 0.02 -0.05 0.02 -0.04 1.68 1.62 1c99A4 LYS 34 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1c99A4 LYS 34 HE3 0.03 0.05 -0.44 -0.04 2.99 2.58 1c99A4 PHE 35 H 0.19 0.68 -0.01 -0.55 8.34 8.65 1c99A4 PHE 35 HA 0.01 0.00 0.44 -0.75 4.62 4.33 1c99A4 PHE 35 HB2 -0.00 0.14 0.18 -0.04 3.15 3.44 1c99A4 PHE 35 HB3 0.01 0.02 0.12 -0.04 3.06 3.17 1c99A4 PHE 35 HD2 0.01 -0.00 -0.12 -0.04 7.28 7.12 1c99A4 PHE 35 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1c99A4 PHE 35 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 1c99A4 LEU 36 H 0.22 0.72 -0.07 -0.55 8.37 8.69 1c99A4 LEU 36 HA 0.21 -0.04 0.38 -0.75 4.35 4.14 1c99A4 LEU 36 HB2 0.19 0.08 0.16 -0.04 1.64 2.02 1c99A4 LEU 36 HB3 0.16 0.03 0.16 -0.04 1.64 1.95 1c99A4 LEU 36 HG 0.17 -0.09 0.07 -0.04 1.64 1.75 1c99A4 LEU 36 HD13 0.32 0.00 -0.07 -0.04 0.93 1.14 1c99A4 LEU 36 HD23 0.10 -0.01 -0.25 -0.04 0.89 0.69 1c99A4 GLU 37 H 0.10 0.61 -0.21 -0.55 8.60 8.56 1c99A4 GLU 37 HA 0.06 -0.01 0.39 -0.75 4.29 3.98 1c99A4 GLU 37 HB2 0.03 -0.07 0.06 -0.04 2.09 2.07 1c99A4 GLU 37 HB3 0.05 0.08 0.19 -0.04 1.99 2.27 1c99A4 GLU 37 HG2 0.05 0.16 0.38 -0.04 2.34 2.88 1c99A4 GLU 37 HG3 0.02 -0.04 0.07 -0.04 2.34 2.35 1c99A4 GLY 38 H 0.03 0.58 -0.15 -0.55 8.43 8.34 1c99A4 GLY 38 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.86 1c99A4 GLY 38 HA3 -0.05 0.06 0.35 -0.51 4.01 3.86 1c99A4 ALA 39 H 0.07 0.80 -0.04 -0.55 8.40 8.69 1c99A4 ALA 39 HA 0.05 -0.05 0.45 -0.75 4.34 4.04 1c99A4 ALA 39 HB3 0.22 0.06 0.02 -0.04 1.41 1.66 1c99A4 ALA 40 H 0.08 0.96 -0.07 -0.55 8.40 8.82 1c99A4 ALA 40 HA 0.05 -0.09 0.27 -0.75 4.34 3.82 1c99A4 ALA 40 HB3 0.05 -0.02 0.10 -0.04 1.41 1.51 1c99A4 ARG 41 H 0.03 0.43 -0.49 -0.55 8.46 7.88 1c99A4 ARG 41 HA 0.02 0.03 0.57 -0.75 4.34 4.20 1c99A4 ARG 41 HB2 0.01 0.13 0.14 -0.04 1.90 2.14 1c99A4 ARG 41 HB3 0.01 -0.11 0.02 -0.04 1.80 1.68 1c99A4 ARG 41 HG2 0.01 -0.09 -0.00 -0.04 1.67 1.55 1c99A4 ARG 41 HG3 0.02 0.32 0.06 -0.04 1.67 2.03 1c99A4 ARG 41 HD2 0.00 -0.00 -0.06 -0.04 3.22 3.12 1c99A4 ARG 41 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.10 1c99A4 GLN 42 H 0.02 0.39 -0.04 -0.55 8.47 8.29 1c99A4 GLN 42 HA 0.01 0.02 0.40 -0.75 4.36 4.04 1c99A4 GLN 42 HB2 0.01 0.11 0.21 -0.04 2.15 2.44 1c99A4 GLN 42 HB3 0.03 -0.03 0.22 -0.04 2.02 2.20 1c99A4 GLN 42 HG2 0.02 -0.02 0.00 -0.04 2.40 2.36 1c99A4 GLN 42 HG3 0.02 -0.17 -0.05 -0.04 2.39 2.14 1c99A4 GLN 42 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.95 1c99A4 GLN 42 HE22 0.01 -0.04 0.01 -0.04 7.69 7.62 1c99A4 PRO 43 HA 0.01 0.10 0.42 -0.51 4.44 4.46 1c99A4 PRO 43 HB2 0.01 -0.03 0.03 -0.04 2.28 2.25 1c99A4 PRO 43 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 1c99A4 PRO 43 HG2 0.01 0.00 0.10 -0.04 2.03 2.10 1c99A4 PRO 43 HG3 0.00 0.06 0.14 -0.04 2.03 2.19 1c99A4 PRO 43 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 1c99A4 PRO 43 HD3 0.01 0.21 0.21 -0.04 3.65 4.03 1c99A4 ASP 44 H 0.02 0.02 -0.53 -0.55 8.40 7.36 1c99A4 ASP 44 HA 0.02 0.19 0.84 -0.75 4.63 4.93 1c99A4 ASP 44 HB2 0.02 -0.03 0.02 -0.04 2.71 2.68 1c99A4 ASP 44 HB3 0.02 -0.02 0.21 -0.04 2.70 2.86 1c99A4 LEU 45 H 0.03 0.75 0.06 -0.55 8.37 8.66 1c99A4 LEU 45 HA 0.05 0.13 0.93 -0.75 4.35 4.71 1c99A4 LEU 45 HB2 0.05 0.32 0.21 -0.04 1.64 2.18 1c99A4 LEU 45 HB3 0.09 -0.16 0.09 -0.04 1.64 1.62 1c99A4 LEU 45 HG 0.08 -0.02 0.01 -0.04 1.64 1.67 1c99A4 LEU 45 HD13 0.04 0.03 -0.36 -0.04 0.93 0.60 1c99A4 LEU 45 HD23 0.09 0.00 0.02 -0.04 0.89 0.95 1c99A4 ILE 46 H 0.03 0.17 -0.08 -0.55 8.25 7.82 1c99A4 ILE 46 HA 0.03 0.13 0.43 -0.75 4.18 4.02 1c99A4 ILE 46 HB 0.01 -0.03 0.07 -0.04 1.89 1.90 1c99A4 ILE 46 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 1c99A4 ILE 46 HG13 0.02 0.43 0.13 -0.04 1.21 1.75 1c99A4 ILE 46 HG23 0.01 -0.03 -0.01 -0.04 0.93 0.87 1c99A4 ILE 46 HD13 0.02 0.05 -0.05 -0.04 0.88 0.86 1c99A4 PRO 47 HA 0.01 0.09 0.52 -0.51 4.44 4.55 1c99A4 PRO 47 HB2 0.01 0.02 -0.00 -0.04 2.28 2.27 1c99A4 PRO 47 HB3 0.00 0.05 0.05 -0.04 2.02 2.08 1c99A4 PRO 47 HG2 0.02 0.08 -0.07 -0.04 2.03 2.02 1c99A4 PRO 47 HG3 0.01 0.07 -0.01 -0.04 2.03 2.07 1c99A4 PRO 47 HD2 0.03 0.03 -0.42 -0.04 3.68 3.28 1c99A4 PRO 47 HD3 0.02 0.15 -0.00 -0.04 3.65 3.78 1c99A4 LEU 48 H 0.05 0.27 -0.56 -0.55 8.37 7.58 1c99A4 LEU 48 HA 0.07 0.02 0.45 -0.75 4.35 4.14 1c99A4 LEU 48 HB2 0.07 0.01 0.12 -0.04 1.64 1.79 1c99A4 LEU 48 HB3 0.09 0.28 0.16 -0.04 1.64 2.14 1c99A4 LEU 48 HG 0.10 -0.04 -0.18 -0.04 1.64 1.48 1c99A4 LEU 48 HD13 0.05 -0.02 0.01 -0.04 0.93 0.94 1c99A4 LEU 48 HD23 0.17 0.01 -0.01 -0.04 0.89 1.02 1c99A4 LEU 49 H 0.07 0.48 -0.40 -0.55 8.37 7.97 1c99A4 LEU 49 HA 0.13 0.02 0.34 -0.75 4.35 4.08 1c99A4 LEU 49 HB2 0.09 0.01 0.12 -0.04 1.64 1.81 1c99A4 LEU 49 HB3 0.06 0.35 0.24 -0.04 1.64 2.24 1c99A4 LEU 49 HG 0.03 -0.26 0.12 -0.04 1.64 1.49 1c99A4 LEU 49 HD13 0.04 -0.04 -0.23 -0.04 0.93 0.66 1c99A4 LEU 49 HD23 0.02 -0.02 0.07 -0.04 0.89 0.92 1c99A4 ARG 50 H 0.05 0.27 -0.16 -0.55 8.46 8.06 1c99A4 ARG 50 HA 0.11 0.06 0.50 -0.75 4.34 4.25 1c99A4 ARG 50 HB2 -0.02 0.08 0.13 -0.04 1.90 2.05 1c99A4 ARG 50 HB3 -0.06 -0.01 0.01 -0.04 1.80 1.70 1c99A4 ARG 50 HG2 -0.11 -0.01 0.02 -0.04 1.67 1.54 1c99A4 ARG 50 HG3 -0.03 0.04 0.05 -0.04 1.67 1.69 1c99A4 ARG 50 HD2 -0.09 -0.01 0.01 -0.04 3.22 3.08 1c99A4 ARG 50 HD3 -0.07 0.01 0.01 -0.04 3.22 3.13 1c99A4 THR 51 H 0.08 0.48 -0.15 -0.55 8.28 8.14 1c99A4 THR 51 HA 0.23 0.00 0.36 -0.75 4.39 4.23 1c99A4 THR 51 HB 0.11 0.03 0.18 -0.04 4.32 4.60 1c99A4 THR 51 HG23 0.19 -0.02 0.00 -0.04 1.22 1.36 1c99A4 GLN 52 H 0.14 0.81 -0.28 -0.55 8.47 8.59 1c99A4 GLN 52 HA -0.02 0.04 0.66 -0.75 4.36 4.28 1c99A4 GLN 52 HB2 -0.24 -0.09 0.05 -0.04 2.15 1.83 1c99A4 GLN 52 HB3 -0.07 0.00 0.06 -0.04 2.02 1.97 1c99A4 GLN 52 HG2 0.09 0.33 0.19 -0.04 2.40 2.97 1c99A4 GLN 52 HG3 0.04 -0.01 -0.10 -0.04 2.39 2.28 1c99A4 GLN 52 HE21 0.52 -0.00 -0.18 -0.04 6.97 7.26 1c99A4 GLN 52 HE22 0.08 0.01 -0.17 -0.04 7.69 7.57 1c99A4 PHE 53 H 0.26 0.44 -0.11 -0.55 8.34 8.38 1c99A4 PHE 53 HA 0.02 -0.00 0.43 -0.75 4.62 4.31 1c99A4 PHE 53 HB2 0.05 0.19 0.19 -0.04 3.15 3.54 1c99A4 PHE 53 HB3 0.09 0.01 0.24 -0.04 3.06 3.37 1c99A4 PHE 53 HD2 0.06 0.03 -0.29 -0.04 7.28 7.05 1c99A4 PHE 53 HE2 0.03 0.00 -0.07 -0.04 7.38 7.30 1c99A4 PHE 53 HZ 0.02 0.00 -0.04 -0.04 7.32 7.27 1c99A4 PHE 54 H 0.60 0.72 -0.06 -0.55 8.34 9.05 1c99A4 PHE 54 HA 0.19 0.05 0.47 -0.75 4.62 4.57 1c99A4 PHE 54 HB2 0.09 -0.03 0.06 -0.04 3.15 3.23 1c99A4 PHE 54 HB3 0.12 0.05 0.08 -0.04 3.06 3.26 1c99A4 PHE 54 HD2 0.04 0.06 0.01 -0.04 7.28 7.35 1c99A4 PHE 54 HE2 0.01 0.01 0.07 -0.04 7.38 7.43 1c99A4 PHE 54 HZ 0.01 -0.03 -0.00 -0.04 7.32 7.26 1c99A4 ILE 55 H -0.22 0.28 -0.39 -0.55 8.25 7.37 1c99A4 ILE 55 HA -0.63 0.06 0.50 -0.75 4.18 3.35 1c99A4 ILE 55 HB -0.22 0.03 0.26 -0.04 1.89 1.91 1c99A4 ILE 55 HG12 -0.64 0.36 0.24 -0.04 1.49 1.40 1c99A4 ILE 55 HG13 -0.15 -0.05 0.08 -0.04 1.21 1.05 1c99A4 ILE 55 HG23 -0.20 -0.03 -0.04 -0.04 0.93 0.62 1c99A4 ILE 55 HD13 -0.54 -0.03 0.01 -0.04 0.88 0.28 1c99A4 VAL 56 H -0.18 0.76 0.08 -0.55 8.24 8.36 1c99A4 VAL 56 HA -0.15 0.02 0.42 -0.75 4.13 3.66 1c99A4 VAL 56 HB -0.21 0.09 0.13 -0.04 2.12 2.09 1c99A4 VAL 56 HG13 -0.14 -0.02 -0.02 -0.04 0.97 0.75 1c99A4 VAL 56 HG23 -0.21 0.03 0.10 -0.04 0.95 0.83 1c99A4 MET 57 H -0.18 0.51 -0.26 -0.55 8.47 8.00 1c99A4 MET 57 HA -0.15 0.02 0.52 -0.75 4.52 4.16 1c99A4 MET 57 HB2 -0.41 0.05 0.14 -0.04 2.15 1.89 1c99A4 MET 57 HB3 -0.01 0.04 0.13 -0.04 2.03 2.15 1c99A4 MET 57 HG2 0.08 -0.00 -0.02 -0.04 2.63 2.65 1c99A4 MET 57 HG3 0.01 -0.03 -0.13 -0.04 2.56 2.37 1c99A4 MET 57 HE3 0.03 0.00 -0.01 -0.04 2.10 2.07 1c99A4 GLY 58 H -0.12 0.38 -0.42 -0.55 8.43 7.73 1c99A4 GLY 58 HA2 -0.03 -0.00 0.47 -0.51 4.01 3.94 1c99A4 GLY 58 HA3 -0.09 0.16 0.36 -0.51 4.01 3.92 1c99A4 LEU 59 H -0.12 0.70 -0.04 -0.55 8.37 8.36 1c99A4 LEU 59 HA -0.06 0.03 0.44 -0.75 4.35 4.00 1c99A4 LEU 59 HB2 -0.07 -0.05 0.09 -0.04 1.64 1.57 1c99A4 LEU 59 HB3 -0.09 0.00 0.11 -0.04 1.64 1.61 1c99A4 LEU 59 HG -0.12 0.13 0.27 -0.04 1.64 1.88 1c99A4 LEU 59 HD13 -0.07 0.05 -0.10 -0.04 0.93 0.77 1c99A4 LEU 59 HD23 -0.10 -0.04 -0.06 -0.04 0.89 0.65 1c99A4 VAL 60 H -0.07 0.27 -0.55 -0.55 8.24 7.34 1c99A4 VAL 60 HA -0.04 0.07 0.57 -0.75 4.13 3.98 1c99A4 VAL 60 HB -0.06 0.12 0.21 -0.04 2.12 2.34 1c99A4 VAL 60 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.86 1c99A4 VAL 60 HG23 -0.07 0.02 0.08 -0.04 0.95 0.93 1c99A4 ASP 61 H -0.04 0.67 0.06 -0.55 8.40 8.54 1c99A4 ASP 61 HA -0.01 0.01 0.45 -0.75 4.63 4.33 1c99A4 ASP 61 HB2 -0.00 0.10 0.16 -0.04 2.71 2.92 1c99A4 ASP 61 HB3 0.01 -0.09 0.09 -0.04 2.70 2.67 1c99A4 ALA 62 H -0.03 0.28 -0.75 -0.55 8.40 7.35 1c99A4 ALA 62 HA -0.01 -0.01 0.36 -0.75 4.34 3.93 1c99A4 ALA 62 HB3 -0.03 0.06 0.05 -0.04 1.41 1.46 1c99A4 ILE 63 H -0.02 0.44 -0.38 -0.55 8.25 7.73 1c99A4 ILE 63 HA -0.01 0.03 0.43 -0.75 4.18 3.87 1c99A4 ILE 63 HB -0.01 0.17 0.22 -0.04 1.89 2.22 1c99A4 ILE 63 HG12 -0.02 -0.06 0.06 -0.04 1.49 1.43 1c99A4 ILE 63 HG13 -0.02 0.15 0.15 -0.04 1.21 1.45 1c99A4 ILE 63 HG23 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1c99A4 ILE 63 HD13 -0.02 -0.01 0.08 -0.04 0.88 0.89 1c99A4 PRO 64 HA -0.00 -0.02 0.41 -0.51 4.44 4.32 1c99A4 PRO 64 HB2 0.01 0.10 -0.00 -0.04 2.28 2.35 1c99A4 PRO 64 HB3 0.01 -0.00 0.05 -0.04 2.02 2.03 1c99A4 PRO 64 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 1c99A4 PRO 64 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1c99A4 PRO 64 HD2 -0.01 0.13 0.06 -0.04 3.68 3.82 1c99A4 PRO 64 HD3 -0.01 0.14 0.20 -0.04 3.65 3.93 1c99A4 MET 65 H 0.00 0.50 -0.68 -0.55 8.47 7.75 1c99A4 MET 65 HA 0.02 -0.01 0.45 -0.75 4.52 4.22 1c99A4 MET 65 HB2 0.01 0.05 0.04 -0.04 2.15 2.22 1c99A4 MET 65 HB3 0.01 0.18 0.16 -0.04 2.03 2.34 1c99A4 MET 65 HG2 0.02 -0.01 -0.02 -0.04 2.63 2.58 1c99A4 MET 65 HG3 0.02 -0.02 -0.12 -0.04 2.56 2.41 1c99A4 MET 65 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 1c99A4 ILE 66 H -0.00 0.53 -0.14 -0.55 8.25 8.09 1c99A4 ILE 66 HA -0.00 0.04 0.57 -0.75 4.18 4.03 1c99A4 ILE 66 HB -0.01 0.12 0.28 -0.04 1.89 2.24 1c99A4 ILE 66 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.40 1c99A4 ILE 66 HG13 -0.01 0.41 0.11 -0.04 1.21 1.68 1c99A4 ILE 66 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1c99A4 ILE 66 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.74 1c99A4 ALA 67 H -0.01 0.59 0.04 -0.55 8.40 8.48 1c99A4 ALA 67 HA -0.02 0.07 0.46 -0.75 4.34 4.09 1c99A4 ALA 67 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 1c99A4 VAL 68 H -0.01 0.69 0.08 -0.55 8.24 8.46 1c99A4 VAL 68 HA -0.04 -0.01 0.44 -0.75 4.13 3.77 1c99A4 VAL 68 HB 0.01 0.13 0.14 -0.04 2.12 2.35 1c99A4 VAL 68 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.87 1c99A4 VAL 68 HG23 0.01 0.00 0.12 -0.04 0.95 1.04 1c99A4 GLY 69 H 0.01 0.29 -0.49 -0.55 8.43 7.69 1c99A4 GLY 69 HA2 0.03 -0.03 0.42 -0.51 4.01 3.92 1c99A4 GLY 69 HA3 0.04 0.29 0.38 -0.51 4.01 4.22 1c99A4 LEU 70 H 0.00 0.66 -0.18 -0.55 8.37 8.30 1c99A4 LEU 70 HA 0.01 -0.00 0.44 -0.75 4.35 4.04 1c99A4 LEU 70 HB2 -0.03 0.16 0.23 -0.04 1.64 1.95 1c99A4 LEU 70 HB3 -0.02 0.03 0.19 -0.04 1.64 1.80 1c99A4 LEU 70 HG -0.05 -0.02 0.01 -0.04 1.64 1.54 1c99A4 LEU 70 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.67 1c99A4 LEU 70 HD23 -0.13 -0.01 0.05 -0.04 0.89 0.75 1c99A4 GLY 71 H -0.03 0.63 -0.18 -0.55 8.43 8.31 1c99A4 GLY 71 HA2 -0.03 0.03 0.43 -0.51 4.01 3.93 1c99A4 GLY 71 HA3 -0.07 0.07 0.33 -0.51 4.01 3.83 1c99A4 LEU 72 H -0.14 0.78 -0.04 -0.55 8.37 8.42 1c99A4 LEU 72 HA -0.49 -0.21 0.56 -0.75 4.35 3.45 1c99A4 LEU 72 HB2 -0.24 -0.08 0.11 -0.04 1.64 1.40 1c99A4 LEU 72 HB3 -0.76 0.01 0.15 -0.04 1.64 1.00 1c99A4 LEU 72 HG -0.04 0.23 0.37 -0.04 1.64 2.15 1c99A4 LEU 72 HD13 0.07 0.02 -0.15 -0.04 0.93 0.83 1c99A4 LEU 72 HD23 0.05 -0.04 -0.10 -0.04 0.89 0.76 1c99A4 TYR 73 H 0.09 0.52 -0.40 -0.55 8.29 7.95 1c99A4 TYR 73 HA 0.02 -0.00 0.37 -0.75 4.56 4.20 1c99A4 TYR 73 HB2 -0.01 0.22 0.16 -0.04 3.06 3.40 1c99A4 TYR 73 HB3 -0.01 0.11 0.18 -0.04 2.98 3.22 1c99A4 TYR 73 HD2 0.01 0.02 -0.19 -0.04 7.15 6.94 1c99A4 TYR 73 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1c99A4 VAL 74 H 0.14 0.42 -0.19 -0.55 8.24 8.06 1c99A4 VAL 74 HA 0.13 0.11 0.70 -0.75 4.13 4.32 1c99A4 VAL 74 HB 0.10 -0.00 0.07 -0.04 2.12 2.24 1c99A4 VAL 74 HG13 0.03 0.05 0.06 -0.04 0.97 1.07 1c99A4 VAL 74 HG23 0.05 -0.00 -0.01 -0.04 0.95 0.95 1c99A4 MET 75 H 0.03 0.43 -0.07 -0.55 8.47 8.30 1c99A4 MET 75 HA 0.10 0.05 0.57 -0.75 4.52 4.49 1c99A4 MET 75 HB2 -0.13 -0.06 0.18 -0.04 2.15 2.11 1c99A4 MET 75 HB3 0.20 -0.03 0.02 -0.04 2.03 2.18 1c99A4 MET 75 HG2 0.00 0.16 0.09 -0.04 2.63 2.84 1c99A4 MET 75 HG3 0.00 -0.08 -0.02 -0.04 2.56 2.42 1c99A4 MET 75 HE3 0.16 -0.01 0.00 -0.04 2.10 2.22 1c99A4 PHE 76 H -0.01 0.04 0.25 -0.55 8.34 8.08 1c99A4 PHE 76 HA -0.02 0.01 0.38 -0.75 4.62 4.24 1c99A4 PHE 76 HB2 -0.01 0.10 0.14 -0.04 3.15 3.34 1c99A4 PHE 76 HB3 -0.04 0.00 0.05 -0.04 3.06 3.03 1c99A4 PHE 76 HD2 -0.03 0.01 -0.02 -0.04 7.28 7.20 1c99A4 PHE 76 HE2 -0.32 -0.01 0.00 -0.04 7.38 7.02 1c99A4 PHE 76 HZ -0.13 -0.02 0.02 -0.04 7.32 7.15 1c99A4 ALA 77 H 0.09 0.36 -0.49 -0.55 8.40 7.81 1c99A4 ALA 77 HA 0.00 0.11 0.79 -0.75 4.34 4.49 1c99A4 ALA 77 HB3 -0.14 0.00 0.11 -0.04 1.41 1.34 1c99A4 VAL 78 H 0.04 0.11 -0.21 -0.55 8.24 7.62 1c99A4 VAL 78 HA 0.03 0.06 0.65 -0.75 4.13 4.11 1c99A4 VAL 78 HB 0.07 0.21 0.29 -0.04 2.12 2.65 1c99A4 VAL 78 HG13 0.04 -0.02 0.13 -0.04 0.97 1.08 1c99A4 VAL 78 HG23 0.07 0.02 0.08 -0.04 0.95 1.09 1c99A4 ALA 79 H 0.08 0.17 -0.56 -0.55 8.40 7.54 1c99A4 ALA 79 HA 0.11 0.13 0.22 -0.75 4.34 4.04 1c99A4 ALA 79 HB3 0.05 0.01 -0.07 -0.04 1.41 1.36