============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 5 1.000 -25.206 -77.691 -35.805 -99.200 -91.000 HIS 7 0.900 -21.532 -73.106 -30.889 -99.200 -91.000 PHE 14 1.000 -27.860 -77.627 -29.693 -99.200 -91.000 PHE 23 1.000 -17.795 -68.184 -39.715 -99.200 -91.000 HIS 33 0.900 -16.103 -78.513 -34.917 -99.200 -91.000 PHE 50 1.000 -15.522 -57.969 -41.959 -99.200 -91.000 TYR 61 0.840 -17.296 -74.332 -45.612 -99.200 -91.000 HIS 67 0.900 -30.234 -77.988 -41.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kfdJ1 ALA 9 HA -0.00 -0.03 0.12 -0.75 4.34 3.67 3kfdJ1 ALA 9 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 3kfdJ1 LEU 10 H -0.01 0.21 0.09 -0.55 8.37 8.11 3kfdJ1 LEU 10 HA -0.01 -0.05 0.28 -0.75 4.35 3.81 3kfdJ1 LEU 10 HB2 -0.01 0.08 0.02 -0.04 1.64 1.69 3kfdJ1 LEU 10 HB3 -0.02 0.09 -0.08 -0.04 1.64 1.59 3kfdJ1 LEU 10 HG -0.03 -0.09 -0.39 -0.04 1.64 1.08 3kfdJ1 LEU 10 HD13 -0.01 0.03 -0.36 -0.04 0.93 0.54 3kfdJ1 LEU 10 HD23 -0.01 0.00 -0.24 -0.04 0.89 0.60 3kfdJ1 GLN 11 H -0.05 0.09 0.08 -0.55 8.47 8.05 3kfdJ1 GLN 11 HA -0.07 0.17 0.97 -0.75 4.36 4.67 3kfdJ1 GLN 11 HB2 -0.03 0.16 -0.09 -0.04 2.15 2.15 3kfdJ1 GLN 11 HB3 -0.10 -0.10 0.16 -0.04 2.02 1.93 3kfdJ1 GLN 11 HG2 -0.13 0.02 -0.15 -0.04 2.40 2.10 3kfdJ1 GLN 11 HG3 -0.04 -0.01 -0.14 -0.04 2.39 2.16 3kfdJ1 GLN 11 HE21 0.11 -0.00 -0.04 -0.04 6.97 6.99 3kfdJ1 GLN 11 HE22 0.16 -0.05 -0.03 -0.04 7.69 7.73 3kfdJ1 CYS 12 H -0.09 0.62 0.29 -0.55 8.50 8.76 3kfdJ1 CYS 12 HA -0.14 -0.02 0.89 -0.75 4.58 4.56 3kfdJ1 CYS 12 HB2 -0.02 0.05 -0.11 -0.04 2.97 2.85 3kfdJ1 CYS 12 HB3 -0.01 -0.04 0.16 -0.04 2.97 3.04 3kfdJ1 PHE 13 H 0.12 0.03 0.22 -0.55 8.34 8.17 3kfdJ1 PHE 13 HA 0.07 0.25 0.92 -0.75 4.62 5.10 3kfdJ1 PHE 13 HB2 0.12 -0.04 0.11 -0.04 3.15 3.29 3kfdJ1 PHE 13 HB3 -0.01 -0.04 0.18 -0.04 3.06 3.15 3kfdJ1 PHE 13 HD2 0.06 -0.09 -0.09 -0.04 7.28 7.11 3kfdJ1 PHE 13 HE2 -0.05 -0.06 -0.01 -0.04 7.38 7.22 3kfdJ1 PHE 13 HZ -0.21 -0.04 0.00 -0.04 7.32 7.03 3kfdJ1 CYS 14 H -0.54 0.78 0.21 -0.55 8.50 8.41 3kfdJ1 CYS 14 HA 0.02 0.34 0.69 -0.75 4.58 4.87 3kfdJ1 CYS 14 HB2 0.00 -0.05 -0.20 -0.04 2.97 2.68 3kfdJ1 CYS 14 HB3 -0.06 0.01 -0.28 -0.04 2.97 2.59 3kfdJ1 HIS 15 H 0.36 0.26 0.27 -0.55 8.41 8.76 3kfdJ1 HIS 15 HA -0.22 0.27 0.67 -0.75 4.63 4.60 3kfdJ1 HIS 15 HB2 -0.07 0.05 0.09 -0.04 3.26 3.28 3kfdJ1 HIS 15 HB3 0.04 0.06 0.11 -0.04 3.20 3.36 3kfdJ1 HIS 15 HD2 0.04 0.09 0.30 -0.04 6.97 7.35 3kfdJ1 HIS 15 HE1 0.06 0.03 -0.03 -0.04 7.75 7.77 3kfdJ1 LEU 16 H -0.12 0.10 0.10 -0.55 8.37 7.91 3kfdJ1 LEU 16 HA -0.18 0.12 0.47 -0.75 4.35 4.01 3kfdJ1 LEU 16 HB2 -0.06 -0.01 0.03 -0.04 1.64 1.56 3kfdJ1 LEU 16 HB3 -0.09 0.02 0.11 -0.04 1.64 1.63 3kfdJ1 LEU 16 HG -0.27 -0.02 0.08 -0.04 1.64 1.39 3kfdJ1 LEU 16 HD13 -0.02 0.01 0.01 -0.04 0.93 0.88 3kfdJ1 LEU 16 HD23 -0.42 0.01 -0.02 -0.04 0.89 0.42 3kfdJ1 CYS 17 H 0.05 0.08 -0.89 -0.55 8.50 7.20 3kfdJ1 CYS 17 HA -0.04 0.08 0.44 -0.75 4.58 4.31 3kfdJ1 CYS 17 HB2 -0.00 0.08 -0.03 -0.04 2.97 2.98 3kfdJ1 CYS 17 HB3 -0.04 0.07 0.03 -0.04 2.97 2.99 3kfdJ1 THR 18 H -0.07 0.44 -0.13 -0.55 8.28 7.98 3kfdJ1 THR 18 HA -0.72 0.15 0.32 -0.75 4.39 3.38 3kfdJ1 THR 18 HB -0.17 0.00 0.08 -0.04 4.32 4.19 3kfdJ1 THR 18 HG23 0.04 0.03 0.04 -0.04 1.22 1.29 3kfdJ1 LYS 19 H -0.15 0.15 0.04 -0.55 8.42 7.91 3kfdJ1 LYS 19 HA -0.18 0.11 0.46 -0.75 4.32 3.96 3kfdJ1 LYS 19 HB2 -0.08 -0.02 0.15 -0.04 1.87 1.88 3kfdJ1 LYS 19 HB3 -0.08 0.03 0.24 -0.04 1.79 1.94 3kfdJ1 LYS 19 HG2 -0.06 0.01 0.06 -0.04 1.46 1.43 3kfdJ1 LYS 19 HG3 -0.08 0.03 0.07 -0.04 1.46 1.44 3kfdJ1 LYS 19 HD2 -0.14 -0.05 -0.12 -0.04 1.69 1.34 3kfdJ1 LYS 19 HD3 -0.08 -0.00 0.04 -0.04 1.68 1.59 3kfdJ1 LYS 19 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 3kfdJ1 LYS 19 HE3 -0.05 0.00 0.01 -0.04 2.99 2.92 3kfdJ1 ASP 20 H -0.22 0.54 -1.18 -0.55 8.40 6.98 3kfdJ1 ASP 20 HA -0.07 0.18 0.80 -0.75 4.63 4.79 3kfdJ1 ASP 20 HB2 -0.07 0.03 0.06 -0.04 2.71 2.69 3kfdJ1 ASP 20 HB3 -0.05 0.05 0.17 -0.04 2.70 2.83 3kfdJ1 ASN 21 H -0.14 0.17 -0.01 -0.55 8.53 8.00 3kfdJ1 ASN 21 HA -0.05 0.01 0.36 -0.75 4.76 4.32 3kfdJ1 ASN 21 HB2 0.03 0.08 0.14 -0.04 2.88 3.10 3kfdJ1 ASN 21 HB3 0.04 -0.02 0.11 -0.04 2.79 2.88 3kfdJ1 ASN 21 HD21 -0.01 -0.04 -0.13 -0.04 7.03 6.80 3kfdJ1 ASN 21 HD22 0.01 0.09 -0.15 -0.04 7.74 7.65 3kfdJ1 PHE 22 H -0.19 0.19 -0.50 -0.55 8.34 7.28 3kfdJ1 PHE 22 HA -0.16 0.17 0.37 -0.75 4.62 4.24 3kfdJ1 PHE 22 HB2 -0.05 0.19 0.21 -0.04 3.15 3.45 3kfdJ1 PHE 22 HB3 -0.39 -0.09 0.35 -0.04 3.06 2.89 3kfdJ1 PHE 22 HD2 -0.05 0.02 -0.01 -0.04 7.28 7.20 3kfdJ1 PHE 22 HE2 0.00 0.07 0.01 -0.04 7.38 7.42 3kfdJ1 PHE 22 HZ 0.02 -0.06 0.01 -0.04 7.32 7.25 3kfdJ1 THR 23 H -0.01 0.59 0.06 -0.55 8.28 8.37 3kfdJ1 THR 23 HA -0.08 -0.01 0.95 -0.75 4.39 4.49 3kfdJ1 THR 23 HB 0.03 0.10 0.10 -0.04 4.32 4.51 3kfdJ1 THR 23 HG23 0.24 0.03 -0.28 -0.04 1.22 1.18 3kfdJ1 CYS 24 H -0.05 0.56 0.20 -0.55 8.50 8.66 3kfdJ1 CYS 24 HA -0.02 0.16 0.67 -0.75 4.58 4.63 3kfdJ1 CYS 24 HB2 -0.02 0.02 -0.03 -0.04 2.97 2.90 3kfdJ1 CYS 24 HB3 -0.02 0.08 -0.13 -0.04 2.97 2.86 3kfdJ1 VAL 25 H -0.02 0.19 0.13 -0.55 8.24 7.98 3kfdJ1 VAL 25 HA -0.03 0.18 1.07 -0.75 4.13 4.59 3kfdJ1 VAL 25 HB -0.01 0.16 -0.03 -0.04 2.12 2.19 3kfdJ1 VAL 25 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.86 3kfdJ1 VAL 25 HG23 -0.01 -0.03 0.09 -0.04 0.95 0.96 3kfdJ1 THR 26 H -0.03 0.34 0.04 -0.55 8.28 8.08 3kfdJ1 THR 26 HA -0.02 0.20 0.90 -0.75 4.39 4.72 3kfdJ1 THR 26 HB -0.02 0.01 -0.26 -0.04 4.32 4.01 3kfdJ1 THR 26 HG23 -0.02 0.06 -0.38 -0.04 1.22 0.84 3kfdJ1 ASP 27 H -0.02 0.02 0.12 -0.55 8.40 7.98 3kfdJ1 ASP 27 HA -0.01 0.32 0.84 -0.75 4.63 5.03 3kfdJ1 ASP 27 HB2 -0.01 0.07 0.19 -0.04 2.71 2.92 3kfdJ1 ASP 27 HB3 -0.01 0.08 0.05 -0.04 2.70 2.78 3kfdJ1 GLY 28 H -0.02 -0.04 -0.21 -0.55 8.43 7.62 3kfdJ1 GLY 28 HA2 -0.01 0.20 0.88 -0.51 4.01 4.56 3kfdJ1 GLY 28 HA3 -0.02 0.14 0.36 -0.51 4.01 3.98 3kfdJ1 LEU 29 H -0.02 0.42 0.20 -0.55 8.37 8.42 3kfdJ1 LEU 29 HA -0.01 0.20 0.77 -0.75 4.35 4.56 3kfdJ1 LEU 29 HB2 -0.00 -0.02 -0.07 -0.04 1.64 1.51 3kfdJ1 LEU 29 HB3 0.00 0.02 0.08 -0.04 1.64 1.70 3kfdJ1 LEU 29 HG -0.01 -0.10 -0.54 -0.04 1.64 0.95 3kfdJ1 LEU 29 HD13 0.00 0.00 -0.10 -0.04 0.93 0.79 3kfdJ1 LEU 29 HD23 0.00 0.04 -0.07 -0.04 0.89 0.82 3kfdJ1 CYS 30 H -0.02 0.57 0.34 -0.55 8.50 8.85 3kfdJ1 CYS 30 HA 0.01 0.16 0.98 -0.75 4.58 4.97 3kfdJ1 CYS 30 HB2 -0.06 0.05 0.15 -0.04 2.97 3.06 3kfdJ1 CYS 30 HB3 -0.04 -0.01 0.13 -0.04 2.97 3.00 3kfdJ1 PHE 31 H 0.07 0.49 0.39 -0.55 8.34 8.73 3kfdJ1 PHE 31 HA -0.18 0.26 1.01 -0.75 4.62 4.95 3kfdJ1 PHE 31 HB2 -0.08 -0.01 -0.26 -0.04 3.15 2.76 3kfdJ1 PHE 31 HB3 -0.06 -0.07 -0.02 -0.04 3.06 2.87 3kfdJ1 PHE 31 HD2 -0.06 -0.06 -0.20 -0.04 7.28 6.92 3kfdJ1 PHE 31 HE2 -0.02 0.08 -0.09 -0.04 7.38 7.30 3kfdJ1 PHE 31 HZ -0.00 -0.02 -0.10 -0.04 7.32 7.16 3kfdJ1 VAL 32 H -0.94 0.45 0.30 -0.55 8.24 7.50 3kfdJ1 VAL 32 HA -0.33 0.24 0.95 -0.75 4.13 4.24 3kfdJ1 VAL 32 HB -0.26 0.04 -0.09 -0.04 2.12 1.78 3kfdJ1 VAL 32 HG13 -0.19 -0.01 -0.13 -0.04 0.97 0.61 3kfdJ1 VAL 32 HG23 -0.63 -0.01 -0.02 -0.04 0.95 0.25 3kfdJ1 SER 33 H -0.21 0.57 0.25 -0.55 8.46 8.52 3kfdJ1 SER 33 HA -0.18 0.27 0.93 -0.75 4.49 4.76 3kfdJ1 SER 33 HB2 0.07 -0.00 -0.07 -0.04 3.95 3.91 3kfdJ1 SER 33 HB3 -0.10 -0.02 -0.13 -0.04 3.93 3.63 3kfdJ1 VAL 34 H 0.00 0.37 0.15 -0.55 8.24 8.22 3kfdJ1 VAL 34 HA 0.10 0.17 1.04 -0.75 4.13 4.69 3kfdJ1 VAL 34 HB 0.04 0.00 0.12 -0.04 2.12 2.24 3kfdJ1 VAL 34 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.76 3kfdJ1 VAL 34 HG23 0.12 0.01 -0.13 -0.04 0.95 0.92 3kfdJ1 THR 35 H 0.02 0.54 0.23 -0.55 8.28 8.52 3kfdJ1 THR 35 HA 0.02 0.33 1.18 -0.75 4.39 5.17 3kfdJ1 THR 35 HB 0.04 -0.10 -0.05 -0.04 4.32 4.16 3kfdJ1 THR 35 HG23 0.02 0.11 0.02 -0.04 1.22 1.33 3kfdJ1 GLU 36 H 0.01 0.51 0.27 -0.55 8.60 8.85 3kfdJ1 GLU 36 HA -0.02 0.00 0.69 -0.75 4.29 4.21 3kfdJ1 GLU 36 HB2 -0.00 0.01 0.10 -0.04 2.09 2.16 3kfdJ1 GLU 36 HB3 0.00 0.06 0.18 -0.04 1.99 2.20 3kfdJ1 GLU 36 HG2 -0.00 -0.00 -0.05 -0.04 2.34 2.24 3kfdJ1 GLU 36 HG3 -0.01 -0.01 -0.16 -0.04 2.34 2.12 3kfdJ1 THR 37 H -0.02 0.10 0.15 -0.55 8.28 7.97 3kfdJ1 THR 37 HA -0.00 0.21 0.85 -0.75 4.39 4.69 3kfdJ1 THR 37 HB -0.01 0.00 -0.05 -0.04 4.32 4.22 3kfdJ1 THR 37 HG23 -0.00 -0.00 -0.15 -0.04 1.22 1.02 3kfdJ1 THR 38 H -0.01 0.33 0.11 -0.55 8.28 8.17 3kfdJ1 THR 38 HA -0.01 0.11 0.24 -0.75 4.39 3.97 3kfdJ1 THR 38 HB -0.00 0.18 -0.36 -0.04 4.32 4.09 3kfdJ1 THR 38 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 3kfdJ1 VAL 41 HA -0.10 0.01 0.34 -0.75 4.13 3.63 3kfdJ1 VAL 41 HB -0.13 -0.02 0.13 -0.04 2.12 2.06 3kfdJ1 VAL 41 HG13 -0.45 -0.01 -0.09 -0.04 0.97 0.37 3kfdJ1 VAL 41 HG23 -0.08 -0.00 0.02 -0.04 0.95 0.84 3kfdJ1 ILE 42 H -0.08 0.42 0.16 -0.55 8.25 8.20 3kfdJ1 ILE 42 HA -0.07 0.18 0.99 -0.75 4.18 4.51 3kfdJ1 ILE 42 HB -0.00 0.03 0.15 -0.04 1.89 2.02 3kfdJ1 ILE 42 HG12 -0.00 0.04 -0.03 -0.04 1.49 1.46 3kfdJ1 ILE 42 HG13 -0.02 0.02 -0.20 -0.04 1.21 0.97 3kfdJ1 ILE 42 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.79 3kfdJ1 ILE 42 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 3kfdJ1 HIS 43 H -0.07 0.27 0.04 -0.55 8.41 8.11 3kfdJ1 HIS 43 HA -0.04 0.29 1.16 -0.75 4.63 5.29 3kfdJ1 HIS 43 HB2 -0.07 0.05 -0.13 -0.04 3.26 3.07 3kfdJ1 HIS 43 HB3 -0.04 -0.13 0.06 -0.04 3.20 3.05 3kfdJ1 HIS 43 HD2 -0.04 -0.01 -0.08 -0.04 6.97 6.79 3kfdJ1 HIS 43 HE1 -0.06 -0.00 0.03 -0.04 7.75 7.68 3kfdJ1 ASN 44 H 0.02 0.25 0.22 -0.55 8.53 8.47 3kfdJ1 ASN 44 HA -0.45 0.18 0.96 -0.75 4.76 4.68 3kfdJ1 ASN 44 HB2 -0.82 -0.05 0.10 -0.04 2.88 2.07 3kfdJ1 ASN 44 HB3 -0.05 0.01 0.01 -0.04 2.79 2.72 3kfdJ1 ASN 44 HD21 0.19 -0.02 -0.17 -0.04 7.03 6.98 3kfdJ1 ASN 44 HD22 0.47 -0.05 -0.06 -0.04 7.74 8.05 3kfdJ1 SER 45 H -0.21 0.10 0.28 -0.55 8.46 8.09 3kfdJ1 SER 45 HA 0.05 0.30 1.09 -0.75 4.49 5.18 3kfdJ1 SER 45 HB2 0.12 0.12 0.23 -0.04 3.95 4.38 3kfdJ1 SER 45 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.94 3kfdJ1 MET 46 H 0.16 0.51 0.42 -0.55 8.47 9.03 3kfdJ1 MET 46 HA 0.08 0.06 0.78 -0.75 4.52 4.69 3kfdJ1 MET 46 HB2 0.05 -0.01 0.08 -0.04 2.15 2.22 3kfdJ1 MET 46 HB3 0.13 0.02 -0.24 -0.04 2.03 1.89 3kfdJ1 MET 46 HG2 0.29 0.00 -0.12 -0.04 2.63 2.76 3kfdJ1 MET 46 HG3 0.01 0.00 -0.39 -0.04 2.56 2.14 3kfdJ1 MET 46 HE3 -0.05 0.00 -0.09 -0.04 2.10 1.92 3kfdJ1 CYS 47 H 0.02 0.18 0.12 -0.55 8.50 8.26 3kfdJ1 CYS 47 HA 0.01 0.25 0.98 -0.75 4.58 5.07 3kfdJ1 CYS 47 HB2 -0.01 -0.01 -0.05 -0.04 2.97 2.85 3kfdJ1 CYS 47 HB3 -0.01 -0.04 -0.16 -0.04 2.97 2.71 3kfdJ1 ILE 48 H -0.01 0.57 0.14 -0.55 8.25 8.39 3kfdJ1 ILE 48 HA -0.05 0.16 0.96 -0.75 4.18 4.50 3kfdJ1 ILE 48 HB -0.10 0.08 -0.12 -0.04 1.89 1.70 3kfdJ1 ILE 48 HG12 -0.02 0.07 -0.12 -0.04 1.49 1.37 3kfdJ1 ILE 48 HG13 -0.05 -0.13 0.01 -0.04 1.21 1.01 3kfdJ1 ILE 48 HG23 -0.16 0.00 -0.27 -0.04 0.93 0.46 3kfdJ1 ILE 48 HD13 -0.12 0.02 -0.21 -0.04 0.88 0.53 3kfdJ1 ALA 49 H -0.04 0.20 0.06 -0.55 8.40 8.08 3kfdJ1 ALA 49 HA -0.02 -0.12 0.42 -0.75 4.34 3.86 3kfdJ1 ALA 49 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 3kfdJ1 GLU 50 H -0.02 0.15 -0.00 -0.55 8.60 8.18 3kfdJ1 GLU 50 HA -0.03 0.13 0.37 -0.75 4.29 4.01 3kfdJ1 GLU 50 HB2 -0.01 0.20 0.08 -0.04 2.09 2.31 3kfdJ1 GLU 50 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 3kfdJ1 GLU 50 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.20 3kfdJ1 GLU 50 HG3 -0.01 0.00 0.11 -0.04 2.34 2.40 3kfdJ1 ILE 51 H -0.02 0.01 -0.29 -0.55 8.25 7.40 3kfdJ1 ILE 51 HA -0.01 0.12 0.33 -0.75 4.18 3.87 3kfdJ1 ILE 51 HB -0.01 0.05 0.07 -0.04 1.89 1.96 3kfdJ1 ILE 51 HG12 -0.02 -0.08 -0.23 -0.04 1.49 1.12 3kfdJ1 ILE 51 HG13 -0.01 0.07 -0.48 -0.04 1.21 0.75 3kfdJ1 ILE 51 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.86 3kfdJ1 ILE 51 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.78 3kfdJ1 ASP 52 H -0.04 0.34 -0.64 -0.55 8.40 7.52 3kfdJ1 ASP 52 HA -0.03 0.20 0.74 -0.75 4.63 4.79 3kfdJ1 ASP 52 HB2 -0.05 -0.02 -0.02 -0.04 2.71 2.58 3kfdJ1 ASP 52 HB3 -0.07 -0.01 0.09 -0.04 2.70 2.66 3kfdJ1 LEU 53 H -0.04 0.49 -0.35 -0.55 8.37 7.92 3kfdJ1 LEU 53 HA -0.14 0.03 0.72 -0.75 4.35 4.21 3kfdJ1 LEU 53 HB2 -0.03 0.09 0.18 -0.04 1.64 1.84 3kfdJ1 LEU 53 HB3 -0.05 0.04 -0.05 -0.04 1.64 1.54 3kfdJ1 LEU 53 HG -0.05 -0.03 -0.08 -0.04 1.64 1.44 3kfdJ1 LEU 53 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3kfdJ1 LEU 53 HD23 -0.08 0.01 -0.17 -0.04 0.89 0.60 3kfdJ1 ILE 54 H -0.16 0.16 -0.03 -0.55 8.25 7.67 3kfdJ1 ILE 54 HA 0.03 0.06 0.82 -0.75 4.18 4.34 3kfdJ1 ILE 54 HB 0.23 -0.01 0.06 -0.04 1.89 2.13 3kfdJ1 ILE 54 HG12 -0.01 -0.14 -0.97 -0.04 1.49 0.34 3kfdJ1 ILE 54 HG13 0.07 0.01 -0.17 -0.04 1.21 1.08 3kfdJ1 ILE 54 HG23 0.10 0.00 -0.09 -0.04 0.93 0.91 3kfdJ1 ILE 54 HD13 0.02 0.10 -0.13 -0.04 0.88 0.83 3kfdJ1 PRO 55 HA 0.04 0.13 0.34 -0.51 4.44 4.44 3kfdJ1 PRO 55 HB2 0.03 -0.10 -0.15 -0.04 2.28 2.03 3kfdJ1 PRO 55 HB3 0.04 0.05 0.06 -0.04 2.02 2.12 3kfdJ1 PRO 55 HG2 0.05 0.08 0.02 -0.04 2.03 2.13 3kfdJ1 PRO 55 HG3 0.06 0.04 0.01 -0.04 2.03 2.10 3kfdJ1 PRO 55 HD2 0.08 0.47 0.07 -0.04 3.68 4.26 3kfdJ1 PRO 55 HD3 0.16 0.16 0.43 -0.04 3.65 4.37 3kfdJ1 ARG 56 H 0.01 0.15 0.07 -0.55 8.46 8.14 3kfdJ1 ARG 56 HA -0.01 0.10 0.23 -0.75 4.34 3.91 3kfdJ1 ARG 56 HB2 -0.00 0.08 0.13 -0.04 1.90 2.07 3kfdJ1 ARG 56 HB3 0.00 -0.07 0.10 -0.04 1.80 1.79 3kfdJ1 ARG 56 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.62 3kfdJ1 ARG 56 HG3 0.00 0.02 -0.17 -0.04 1.67 1.47 3kfdJ1 ARG 56 HD2 -0.01 0.01 0.11 -0.04 3.22 3.28 3kfdJ1 ARG 56 HD3 -0.01 0.02 0.06 -0.04 3.22 3.25 3kfdJ1 ASP 57 H 0.01 0.02 -0.15 -0.55 8.40 7.73 3kfdJ1 ASP 57 HA 0.01 0.06 0.30 -0.75 4.63 4.24 3kfdJ1 ASP 57 HB2 0.02 -0.04 -0.01 -0.04 2.71 2.63 3kfdJ1 ASP 57 HB3 0.02 0.05 -0.02 -0.04 2.70 2.70 3kfdJ1 ARG 58 H 0.02 0.09 -0.83 -0.55 8.46 7.18 3kfdJ1 ARG 58 HA 0.02 0.13 0.50 -0.75 4.34 4.24 3kfdJ1 ARG 58 HB2 0.03 0.10 -0.17 -0.04 1.90 1.82 3kfdJ1 ARG 58 HB3 0.03 -0.12 -0.09 -0.04 1.80 1.59 3kfdJ1 ARG 58 HG2 0.05 -0.01 -0.10 -0.04 1.67 1.57 3kfdJ1 ARG 58 HG3 0.04 0.05 -0.05 -0.04 1.67 1.66 3kfdJ1 ARG 58 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 3kfdJ1 ARG 58 HD3 0.03 -0.06 -0.04 -0.04 3.22 3.12 3kfdJ1 PRO 59 HA -0.03 0.04 -0.05 -0.51 4.44 3.89 3kfdJ1 PRO 59 HB2 -0.16 -0.15 -0.05 -0.04 2.28 1.88 3kfdJ1 PRO 59 HB3 -0.09 -0.05 -0.06 -0.04 2.02 1.77 3kfdJ1 PRO 59 HG2 -0.02 -0.05 0.02 -0.04 2.03 1.95 3kfdJ1 PRO 59 HG3 -0.03 0.04 -0.01 -0.04 2.03 1.99 3kfdJ1 PRO 59 HD2 0.01 0.12 -0.01 -0.04 3.68 3.76 3kfdJ1 PRO 59 HD3 -0.01 0.37 0.00 -0.04 3.65 3.98 3kfdJ1 PHE 60 H 0.05 0.48 0.23 -0.55 8.34 8.54 3kfdJ1 PHE 60 HA 0.02 0.14 0.43 -0.75 4.62 4.46 3kfdJ1 PHE 60 HB2 0.01 0.02 0.12 -0.04 3.15 3.26 3kfdJ1 PHE 60 HB3 0.01 0.06 0.21 -0.04 3.06 3.29 3kfdJ1 PHE 60 HD2 -0.00 0.20 -0.05 -0.04 7.28 7.39 3kfdJ1 PHE 60 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 3kfdJ1 PHE 60 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 3kfdJ1 VAL 61 H -0.75 0.03 -0.30 -0.55 8.24 6.68 3kfdJ1 VAL 61 HA -0.23 0.09 0.30 -0.75 4.13 3.54 3kfdJ1 VAL 61 HB -0.32 -0.00 -0.11 -0.04 2.12 1.64 3kfdJ1 VAL 61 HG13 -0.39 -0.00 -0.07 -0.04 0.97 0.47 3kfdJ1 VAL 61 HG23 -0.88 0.01 0.04 -0.04 0.95 0.08 3kfdJ1 CYS 62 H -0.06 0.30 -0.52 -0.55 8.50 7.67 3kfdJ1 CYS 62 HA 0.18 0.11 0.62 -0.75 4.58 4.74 3kfdJ1 CYS 62 HB2 0.02 0.15 -0.03 -0.04 2.97 3.07 3kfdJ1 CYS 62 HB3 0.07 -0.07 0.08 -0.04 2.97 3.02 3kfdJ1 ALA 63 H 0.07 0.18 -0.44 -0.55 8.40 7.66 3kfdJ1 ALA 63 HA 0.08 0.15 0.83 -0.75 4.34 4.65 3kfdJ1 ALA 63 HB3 0.08 -0.02 0.08 -0.04 1.41 1.52 3kfdJ1 PRO 64 HA 0.13 -0.04 0.18 -0.51 4.44 4.20 3kfdJ1 PRO 64 HB2 0.07 0.16 -0.01 -0.04 2.28 2.46 3kfdJ1 PRO 64 HB3 0.11 -0.14 0.12 -0.04 2.02 2.06 3kfdJ1 PRO 64 HG2 0.06 -0.01 0.06 -0.04 2.03 2.10 3kfdJ1 PRO 64 HG3 0.07 0.21 0.16 -0.04 2.03 2.43 3kfdJ1 PRO 64 HD2 0.08 0.10 0.24 -0.04 3.68 4.06 3kfdJ1 PRO 64 HD3 0.12 0.16 -0.21 -0.04 3.65 3.68 3kfdJ1 SER 65 H 0.09 0.02 0.11 -0.55 8.46 8.13 3kfdJ1 SER 65 HA 0.05 0.23 0.83 -0.75 4.49 4.85 3kfdJ1 SER 65 HB2 0.04 -0.13 0.19 -0.04 3.95 4.01 3kfdJ1 SER 65 HB3 0.07 0.08 0.08 -0.04 3.93 4.12 3kfdJ1 SER 66 H 0.03 0.12 0.08 -0.55 8.46 8.15 3kfdJ1 SER 66 HA 0.03 0.15 0.29 -0.75 4.49 4.21 3kfdJ1 SER 66 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 3kfdJ1 SER 66 HB3 0.02 0.07 0.12 -0.04 3.93 4.10 3kfdJ1 VAL 71 HA 0.02 -0.05 0.22 -0.75 4.13 3.56 3kfdJ1 VAL 71 HB 0.01 -0.04 0.31 -0.04 2.12 2.36 3kfdJ1 VAL 71 HG13 0.01 -0.02 0.03 -0.04 0.97 0.95 3kfdJ1 VAL 71 HG23 0.01 -0.01 0.13 -0.04 0.95 1.04 3kfdJ1 THR 72 H 0.03 0.20 0.36 -0.55 8.28 8.31 3kfdJ1 THR 72 HA 0.03 0.34 1.14 -0.75 4.39 5.15 3kfdJ1 THR 72 HB 0.05 0.02 -0.11 -0.04 4.32 4.23 3kfdJ1 THR 72 HG23 0.06 -0.06 -0.02 -0.04 1.22 1.16 3kfdJ1 THR 73 H 0.03 0.26 0.20 -0.55 8.28 8.22 3kfdJ1 THR 73 HA 0.03 0.17 0.86 -0.75 4.39 4.70 3kfdJ1 THR 73 HB 0.02 0.01 0.09 -0.04 4.32 4.40 3kfdJ1 THR 73 HG23 0.01 0.00 -0.18 -0.04 1.22 1.01 3kfdJ1 THR 74 H 0.04 0.18 0.16 -0.55 8.28 8.12 3kfdJ1 THR 74 HA -0.17 0.40 1.20 -0.75 4.39 5.06 3kfdJ1 THR 74 HB -0.34 -0.00 0.06 -0.04 4.32 3.99 3kfdJ1 THR 74 HG23 0.14 -0.03 -0.03 -0.04 1.22 1.27 3kfdJ1 TYR 75 H -0.39 0.42 0.40 -0.55 8.29 8.17 3kfdJ1 TYR 75 HA -0.03 0.16 0.53 -0.75 4.56 4.46 3kfdJ1 TYR 75 HB2 -0.04 0.00 0.21 -0.04 3.06 3.20 3kfdJ1 TYR 75 HB3 -0.07 0.07 -0.25 -0.04 2.98 2.68 3kfdJ1 TYR 75 HD2 -0.07 0.13 -0.09 -0.04 7.15 7.07 3kfdJ1 TYR 75 HE2 -0.07 -0.04 -0.10 -0.04 6.85 6.61 3kfdJ1 CYS 76 H 0.10 0.20 0.24 -0.55 8.50 8.50 3kfdJ1 CYS 76 HA -0.21 0.30 1.07 -0.75 4.58 4.99 3kfdJ1 CYS 76 HB2 0.05 -0.01 0.09 -0.04 2.97 3.06 3kfdJ1 CYS 76 HB3 0.01 -0.04 0.10 -0.04 2.97 3.00 3kfdJ1 CYS 77 H -0.08 0.38 0.31 -0.55 8.50 8.57 3kfdJ1 CYS 77 HA 0.06 0.15 0.71 -0.75 4.58 4.75 3kfdJ1 CYS 77 HB2 0.06 -0.10 0.05 -0.04 2.97 2.95 3kfdJ1 CYS 77 HB3 0.22 0.17 -0.05 -0.04 2.97 3.26 3kfdJ1 ASN 78 H 0.03 0.21 0.12 -0.55 8.53 8.34 3kfdJ1 ASN 78 HA 0.00 0.16 0.90 -0.75 4.76 5.06 3kfdJ1 ASN 78 HB2 0.01 0.05 0.22 -0.04 2.88 3.11 3kfdJ1 ASN 78 HB3 0.01 0.04 0.03 -0.04 2.79 2.82 3kfdJ1 ASN 78 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 3kfdJ1 ASN 78 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 3kfdJ1 GLN 79 H 0.02 0.12 -0.21 -0.55 8.47 7.85 3kfdJ1 GLN 79 HA 0.02 0.21 0.96 -0.75 4.36 4.79 3kfdJ1 GLN 79 HB2 0.03 -0.05 0.03 -0.04 2.15 2.12 3kfdJ1 GLN 79 HB3 0.03 0.14 -0.05 -0.04 2.02 2.10 3kfdJ1 GLN 79 HG2 0.02 0.06 0.04 -0.04 2.40 2.47 3kfdJ1 GLN 79 HG3 0.02 -0.07 -0.15 -0.04 2.39 2.15 3kfdJ1 GLN 79 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 3kfdJ1 GLN 79 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 3kfdJ1 ASP 80 H 0.02 0.14 0.10 -0.55 8.40 8.12 3kfdJ1 ASP 80 HA -0.04 0.10 0.45 -0.75 4.63 4.39 3kfdJ1 ASP 80 HB2 0.07 -0.03 0.13 -0.04 2.71 2.84 3kfdJ1 ASP 80 HB3 0.19 0.07 -0.01 -0.04 2.70 2.91 3kfdJ1 HIS 81 H -0.25 0.60 0.44 -0.55 8.41 8.66 3kfdJ1 HIS 81 HA 0.08 -0.15 0.41 -0.75 4.63 4.22 3kfdJ1 HIS 81 HB2 0.04 0.09 -0.18 -0.04 3.26 3.17 3kfdJ1 HIS 81 HB3 0.05 0.01 0.14 -0.04 3.20 3.35 3kfdJ1 HIS 81 HD2 0.26 0.01 -0.06 -0.04 6.97 7.14 3kfdJ1 HIS 81 HE1 0.05 -0.02 -0.06 -0.04 7.75 7.67 3kfdJ1 CYS 82 H 0.02 0.23 -0.17 -0.55 8.50 8.03 3kfdJ1 CYS 82 HA 0.04 0.19 0.70 -0.75 4.58 4.76 3kfdJ1 CYS 82 HB2 0.06 -0.03 0.11 -0.04 2.97 3.08 3kfdJ1 CYS 82 HB3 0.04 0.06 -0.04 -0.04 2.97 2.99 3kfdJ1 ASN 83 H 0.02 -0.04 -0.30 -0.55 8.53 7.66 3kfdJ1 ASN 83 HA -0.14 0.14 0.45 -0.75 4.76 4.45 3kfdJ1 ASN 83 HB2 0.10 -0.02 0.21 -0.04 2.88 3.13 3kfdJ1 ASN 83 HB3 -0.02 0.11 0.13 -0.04 2.79 2.97 3kfdJ1 ASN 83 HD21 0.02 -0.15 0.24 -0.04 7.03 7.10 3kfdJ1 ASN 83 HD22 0.02 0.26 0.21 -0.04 7.74 8.19 3kfdJ1 LYS 84 H -0.03 0.53 -0.18 -0.55 8.42 8.19 3kfdJ1 LYS 84 HA -0.06 0.05 0.09 -0.75 4.32 3.65 3kfdJ1 LYS 84 HB2 -0.12 -0.01 -0.14 -0.04 1.87 1.56 3kfdJ1 LYS 84 HB3 -0.27 0.14 -0.10 -0.04 1.79 1.52 3kfdJ1 LYS 84 HG2 -0.15 0.00 0.02 -0.04 1.46 1.29 3kfdJ1 LYS 84 HG3 -0.08 -0.01 -0.00 -0.04 1.46 1.32 3kfdJ1 LYS 84 HD2 -0.32 0.02 -0.04 -0.04 1.69 1.31 3kfdJ1 LYS 84 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 3kfdJ1 LYS 84 HE2 -0.16 -0.00 -0.12 -0.04 2.99 2.67 3kfdJ1 LYS 84 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84