============================================================================= 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 7 1.000 31.161 60.186 39.962 -99.200 -91.000 PHE 14 1.000 38.366 54.550 45.897 -99.200 -91.000 PHE 15 1.000 41.982 58.523 42.210 -99.200 -91.000 PHE 17 1.000 38.212 58.687 52.227 -99.200 -91.000 TRP 30 1.040 43.164 69.520 45.508 -99.200 -91.000 TRP6 30 1.020 41.505 69.690 47.159 -99.200 -91.000 HIS 41 0.900 29.611 69.027 46.405 -99.200 -91.000 PHE 45 1.000 32.727 63.944 49.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sfkH1 GLY 39 HA2 -0.01 -0.02 0.11 -0.51 4.01 3.58 1sfkH1 GLY 39 HA3 -0.01 -0.12 0.06 -0.51 4.01 3.43 1sfkH1 ARG 40 H -0.01 0.08 0.04 -0.55 8.46 8.01 1sfkH1 ARG 40 HA -0.00 0.15 0.59 -0.75 4.34 4.32 1sfkH1 ARG 40 HB2 -0.02 -0.03 0.10 -0.04 1.90 1.91 1sfkH1 ARG 40 HB3 -0.01 -0.03 0.16 -0.04 1.80 1.88 1sfkH1 ARG 40 HG2 -0.01 0.04 0.06 -0.04 1.67 1.72 1sfkH1 ARG 40 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 1sfkH1 ARG 40 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1sfkH1 ARG 40 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1sfkH1 GLY 41 H -0.01 0.05 0.09 -0.55 8.43 8.01 1sfkH1 GLY 41 HA2 -0.04 0.00 0.32 -0.51 4.01 3.78 1sfkH1 GLY 41 HA3 -0.08 0.20 0.66 -0.51 4.01 4.29 1sfkH1 PRO 42 HA 0.04 0.01 0.27 -0.51 4.44 4.25 1sfkH1 PRO 42 HB2 0.18 -0.16 0.12 -0.04 2.28 2.38 1sfkH1 PRO 42 HB3 0.08 0.05 0.11 -0.04 2.02 2.22 1sfkH1 PRO 42 HG2 0.04 0.09 0.10 -0.04 2.03 2.22 1sfkH1 PRO 42 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 1sfkH1 PRO 42 HD2 -0.16 0.17 0.15 -0.04 3.68 3.80 1sfkH1 PRO 42 HD3 -0.07 0.13 0.22 -0.04 3.65 3.89 1sfkH1 THR 43 H 0.06 0.15 0.17 -0.55 8.28 8.10 1sfkH1 THR 43 HA 0.08 0.17 0.40 -0.75 4.39 4.28 1sfkH1 THR 43 HB 0.14 -0.03 0.08 -0.04 4.32 4.47 1sfkH1 THR 43 HG23 0.11 0.01 -0.00 -0.04 1.22 1.31 1sfkH1 ARG 44 H -0.12 0.09 -0.13 -0.55 8.46 7.75 1sfkH1 ARG 44 HA -0.28 0.10 0.36 -0.75 4.34 3.76 1sfkH1 ARG 44 HB2 -0.31 0.06 0.01 -0.04 1.90 1.61 1sfkH1 ARG 44 HB3 -2.01 0.03 0.06 -0.04 1.80 -0.16 1sfkH1 ARG 44 HG2 -0.19 0.04 0.02 -0.04 1.67 1.50 1sfkH1 ARG 44 HG3 -0.09 -0.17 0.03 -0.04 1.67 1.40 1sfkH1 ARG 44 HD2 -0.03 0.03 -0.23 -0.04 3.22 2.95 1sfkH1 ARG 44 HD3 -0.02 0.05 -0.06 -0.04 3.22 3.15 1sfkH1 PHE 45 H 0.16 0.08 -0.28 -0.55 8.34 7.75 1sfkH1 PHE 45 HA 0.02 0.05 0.47 -0.75 4.62 4.40 1sfkH1 PHE 45 HB2 -0.00 -0.10 0.12 -0.04 3.15 3.12 1sfkH1 PHE 45 HB3 0.00 0.15 0.02 -0.04 3.06 3.19 1sfkH1 PHE 45 HD2 -0.00 -0.02 -0.09 -0.04 7.28 7.13 1sfkH1 PHE 45 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 1sfkH1 PHE 45 HZ -0.03 0.02 -0.01 -0.04 7.32 7.25 1sfkH1 VAL 46 H 0.18 0.57 -0.15 -0.55 8.24 8.29 1sfkH1 VAL 46 HA 0.15 0.02 0.32 -0.75 4.13 3.86 1sfkH1 VAL 46 HB 0.10 0.06 0.05 -0.04 2.12 2.29 1sfkH1 VAL 46 HG13 0.08 -0.02 -0.10 -0.04 0.97 0.89 1sfkH1 VAL 46 HG23 0.05 0.01 -0.16 -0.04 0.95 0.81 1sfkH1 LEU 47 H 0.14 0.46 -0.15 -0.55 8.37 8.28 1sfkH1 LEU 47 HA 0.14 0.06 0.56 -0.75 4.35 4.36 1sfkH1 LEU 47 HB2 0.22 0.02 0.15 -0.04 1.64 1.99 1sfkH1 LEU 47 HB3 0.41 -0.02 -0.01 -0.04 1.64 1.98 1sfkH1 LEU 47 HG 0.22 0.06 0.02 -0.04 1.64 1.90 1sfkH1 LEU 47 HD13 0.24 -0.04 0.03 -0.04 0.93 1.12 1sfkH1 LEU 47 HD23 0.47 0.01 0.02 -0.04 0.89 1.34 1sfkH1 ALA 48 H 0.17 0.79 -0.04 -0.55 8.40 8.77 1sfkH1 ALA 48 HA -0.78 -0.02 0.45 -0.75 4.34 3.24 1sfkH1 ALA 48 HB3 -0.22 0.02 0.14 -0.04 1.41 1.31 1sfkH1 LEU 49 H 0.02 0.73 -0.11 -0.55 8.37 8.46 1sfkH1 LEU 49 HA 0.11 -0.03 0.38 -0.75 4.35 4.06 1sfkH1 LEU 49 HB2 0.16 0.16 0.17 -0.04 1.64 2.09 1sfkH1 LEU 49 HB3 0.10 0.04 0.01 -0.04 1.64 1.75 1sfkH1 LEU 49 HG 0.49 -0.04 0.01 -0.04 1.64 2.06 1sfkH1 LEU 49 HD13 0.20 -0.01 -0.01 -0.04 0.93 1.07 1sfkH1 LEU 49 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 1sfkH1 LEU 50 H -0.01 0.52 -0.16 -0.55 8.37 8.17 1sfkH1 LEU 50 HA -0.14 -0.02 0.41 -0.75 4.35 3.85 1sfkH1 LEU 50 HB2 -0.07 0.14 0.24 -0.04 1.64 1.91 1sfkH1 LEU 50 HB3 -0.22 0.03 0.07 -0.04 1.64 1.47 1sfkH1 LEU 50 HG -0.21 -0.01 -0.03 -0.04 1.64 1.35 1sfkH1 LEU 50 HD13 -0.87 -0.01 -0.01 -0.04 0.93 -0.01 1sfkH1 LEU 50 HD23 -0.34 -0.01 0.01 -0.04 0.89 0.50 1sfkH1 ALA 51 H -0.21 0.69 -0.04 -0.55 8.40 8.29 1sfkH1 ALA 51 HA -0.49 0.01 0.49 -0.75 4.34 3.59 1sfkH1 ALA 51 HB3 -0.67 0.03 0.15 -0.04 1.41 0.88 1sfkH1 PHE 52 H -0.17 0.65 -0.03 -0.55 8.34 8.24 1sfkH1 PHE 52 HA -0.35 -0.04 0.48 -0.75 4.62 3.95 1sfkH1 PHE 52 HB2 -0.20 -0.02 0.12 -0.04 3.15 3.00 1sfkH1 PHE 52 HB3 -0.11 0.16 0.20 -0.04 3.06 3.27 1sfkH1 PHE 52 HD2 -0.24 0.04 -0.09 -0.04 7.28 6.94 1sfkH1 PHE 52 HE2 -0.18 -0.01 -0.04 -0.04 7.38 7.10 1sfkH1 PHE 52 HZ -0.10 -0.01 -0.03 -0.04 7.32 7.13 1sfkH1 PHE 53 H 0.29 0.56 -0.14 -0.55 8.34 8.49 1sfkH1 PHE 53 HA -0.08 -0.08 0.41 -0.75 4.62 4.12 1sfkH1 PHE 53 HB2 -0.09 0.09 0.18 -0.04 3.15 3.29 1sfkH1 PHE 53 HB3 -0.08 0.09 0.06 -0.04 3.06 3.10 1sfkH1 PHE 53 HD2 0.03 0.49 -0.21 -0.04 7.28 7.54 1sfkH1 PHE 53 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.31 1sfkH1 PHE 53 HZ 0.04 -0.04 -0.01 -0.04 7.32 7.27 1sfkH1 ARG 54 H -0.18 0.26 -0.44 -0.55 8.46 7.54 1sfkH1 ARG 54 HA -0.04 0.16 1.00 -0.75 4.34 4.72 1sfkH1 ARG 54 HB2 -0.16 0.08 0.14 -0.04 1.90 1.92 1sfkH1 ARG 54 HB3 -0.03 -0.07 0.03 -0.04 1.80 1.69 1sfkH1 ARG 54 HG2 -0.04 -0.06 0.06 -0.04 1.67 1.59 1sfkH1 ARG 54 HG3 -0.06 0.08 0.02 -0.04 1.67 1.67 1sfkH1 ARG 54 HD2 -0.22 0.00 -0.03 -0.04 3.22 2.93 1sfkH1 ARG 54 HD3 -0.11 -0.06 -0.01 -0.04 3.22 3.00 1sfkH1 PHE 55 H -0.22 0.42 0.14 -0.55 8.34 8.13 1sfkH1 PHE 55 HA -0.12 -0.03 0.39 -0.75 4.62 4.11 1sfkH1 PHE 55 HB2 -0.31 0.00 0.24 -0.04 3.15 3.04 1sfkH1 PHE 55 HB3 -0.18 -0.07 -0.02 -0.04 3.06 2.75 1sfkH1 PHE 55 HD2 -0.07 -0.02 -0.05 -0.04 7.28 7.09 1sfkH1 PHE 55 HE2 -0.06 -0.04 -0.03 -0.04 7.38 7.20 1sfkH1 PHE 55 HZ -0.04 -0.05 -0.04 -0.04 7.32 7.14 1sfkH1 THR 56 H -0.38 0.46 0.13 -0.55 8.28 7.93 1sfkH1 THR 56 HA -0.18 -0.01 0.61 -0.75 4.39 4.06 1sfkH1 THR 56 HB -0.59 0.20 0.12 -0.04 4.32 4.00 1sfkH1 THR 56 HG23 -0.20 -0.03 -0.22 -0.04 1.22 0.73 1sfkH1 ALA 57 H -0.09 0.06 -0.00 -0.55 8.40 7.82 1sfkH1 ALA 57 HA -0.04 0.26 0.38 -0.75 4.34 4.18 1sfkH1 ALA 57 HB3 -0.03 -0.02 0.13 -0.04 1.41 1.44 1sfkH1 ILE 58 H -0.06 0.93 0.05 -0.55 8.25 8.62 1sfkH1 ILE 58 HA -0.00 0.03 0.86 -0.75 4.18 4.31 1sfkH1 ILE 58 HB -0.09 -0.06 -0.18 -0.04 1.89 1.52 1sfkH1 ILE 58 HG12 0.14 0.06 -0.47 -0.04 1.49 1.18 1sfkH1 ILE 58 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.08 1sfkH1 ILE 58 HG23 -0.26 -0.02 -0.08 -0.04 0.93 0.54 1sfkH1 ILE 58 HD13 -0.35 -0.03 -0.09 -0.04 0.88 0.37 1sfkH1 ALA 59 H 0.06 0.07 0.13 -0.55 8.40 8.11 1sfkH1 ALA 59 HA 0.06 0.16 0.58 -0.75 4.34 4.39 1sfkH1 ALA 59 HB3 0.04 -0.01 0.09 -0.04 1.41 1.48 1sfkH1 PRO 60 HA -0.31 0.03 0.28 -0.51 4.44 3.93 1sfkH1 PRO 60 HB2 -0.38 -0.05 -0.05 -0.04 2.28 1.76 1sfkH1 PRO 60 HB3 -0.55 0.08 0.08 -0.04 2.02 1.59 1sfkH1 PRO 60 HG2 -0.10 -0.05 0.02 -0.04 2.03 1.86 1sfkH1 PRO 60 HG3 -0.16 0.07 0.05 -0.04 2.03 1.95 1sfkH1 PRO 60 HD2 -0.00 0.02 0.21 -0.04 3.68 3.86 1sfkH1 PRO 60 HD3 0.03 0.40 0.29 -0.04 3.65 4.33 1sfkH1 THR 61 H -0.32 0.10 0.16 -0.55 8.28 7.66 1sfkH1 THR 61 HA -0.00 0.16 0.49 -0.75 4.39 4.29 1sfkH1 THR 61 HB -0.03 -0.18 0.02 -0.04 4.32 4.09 1sfkH1 THR 61 HG23 0.05 0.03 0.08 -0.04 1.22 1.34 1sfkH1 ARG 62 H -0.01 0.20 0.19 -0.55 8.46 8.30 1sfkH1 ARG 62 HA -0.01 0.11 0.40 -0.75 4.34 4.09 1sfkH1 ARG 62 HB2 0.00 -0.03 0.15 -0.04 1.90 1.98 1sfkH1 ARG 62 HB3 0.00 0.05 0.03 -0.04 1.80 1.84 1sfkH1 ARG 62 HG2 0.01 0.04 0.06 -0.04 1.67 1.73 1sfkH1 ARG 62 HG3 0.00 0.05 0.10 -0.04 1.67 1.78 1sfkH1 ARG 62 HD2 0.01 0.05 0.05 -0.04 3.22 3.29 1sfkH1 ARG 62 HD3 0.01 -0.05 0.10 -0.04 3.22 3.24 1sfkH1 ALA 63 H -0.01 0.07 -0.21 -0.55 8.40 7.70 1sfkH1 ALA 63 HA -0.00 0.08 0.37 -0.75 4.34 4.04 1sfkH1 ALA 63 HB3 -0.01 0.04 0.05 -0.04 1.41 1.46 1sfkH1 VAL 64 H -0.07 0.15 -0.29 -0.55 8.24 7.48 1sfkH1 VAL 64 HA -0.03 0.17 0.59 -0.75 4.13 4.11 1sfkH1 VAL 64 HB -0.30 0.06 0.09 -0.04 2.12 1.93 1sfkH1 VAL 64 HG13 -0.24 0.01 -0.07 -0.04 0.97 0.62 1sfkH1 VAL 64 HG23 -0.18 -0.02 0.03 -0.04 0.95 0.74 1sfkH1 LEU 65 H -0.07 0.58 -0.05 -0.55 8.37 8.28 1sfkH1 LEU 65 HA 0.07 0.04 0.43 -0.75 4.35 4.13 1sfkH1 LEU 65 HB2 -0.04 0.10 -0.03 -0.04 1.64 1.63 1sfkH1 LEU 65 HB3 0.03 0.03 -0.00 -0.04 1.64 1.65 1sfkH1 LEU 65 HG -0.00 0.04 -0.04 -0.04 1.64 1.59 1sfkH1 LEU 65 HD13 0.13 -0.01 -0.07 -0.04 0.93 0.94 1sfkH1 LEU 65 HD23 -0.08 -0.00 -0.00 -0.04 0.89 0.77 1sfkH1 ASP 66 H 0.03 0.74 -0.09 -0.55 8.40 8.54 1sfkH1 ASP 66 HA 0.04 -0.01 0.36 -0.75 4.63 4.26 1sfkH1 ASP 66 HB2 0.02 0.09 0.13 -0.04 2.71 2.91 1sfkH1 ASP 66 HB3 0.02 0.00 -0.15 -0.04 2.70 2.53 1sfkH1 ARG 67 H 0.07 0.34 -0.55 -0.55 8.46 7.77 1sfkH1 ARG 67 HA 0.04 0.03 0.46 -0.75 4.34 4.12 1sfkH1 ARG 67 HB2 0.07 0.20 0.18 -0.04 1.90 2.31 1sfkH1 ARG 67 HB3 0.08 -0.13 -0.01 -0.04 1.80 1.70 1sfkH1 ARG 67 HG2 0.03 -0.12 -0.02 -0.04 1.67 1.52 1sfkH1 ARG 67 HG3 0.02 0.32 0.08 -0.04 1.67 2.05 1sfkH1 ARG 67 HD2 0.02 -0.12 0.03 -0.04 3.22 3.11 1sfkH1 ARG 67 HD3 0.03 0.20 0.10 -0.04 3.22 3.51 1sfkH1 TRP 68 H 0.27 0.44 -0.06 -0.55 7.97 8.07 1sfkH1 TRP 68 HA 0.01 -0.04 0.44 -0.75 4.62 4.27 1sfkH1 TRP 68 HB2 -0.02 -0.02 0.12 -0.04 3.23 3.26 1sfkH1 TRP 68 HB3 -0.02 0.29 0.21 -0.04 3.23 3.66 1sfkH1 TRP 68 HD1 -0.01 0.03 -0.09 -0.04 7.22 7.11 1sfkH1 TRP 68 HE1 0.01 -0.02 -0.06 -0.04 10.20 10.09 1sfkH1 TRP 68 HE3 0.03 -0.03 0.06 -0.04 7.59 7.60 1sfkH1 TRP 68 HZ2 0.02 -0.00 -0.02 -0.04 7.44 7.39 1sfkH1 TRP 68 HZ3 0.05 -0.04 -0.00 -0.04 7.13 7.10 1sfkH1 TRP 68 HH2 0.04 -0.02 -0.02 -0.04 7.19 7.15 1sfkH1 ARG 69 H 0.03 0.31 -0.51 -0.55 8.46 7.73 1sfkH1 ARG 69 HA -0.42 0.10 0.65 -0.75 4.34 3.92 1sfkH1 ARG 69 HB2 -0.03 0.14 0.03 -0.04 1.90 2.00 1sfkH1 ARG 69 HB3 -0.08 -0.05 0.08 -0.04 1.80 1.70 1sfkH1 ARG 69 HG2 -0.01 -0.05 -0.01 -0.04 1.67 1.56 1sfkH1 ARG 69 HG3 -0.00 -0.02 -0.12 -0.04 1.67 1.49 1sfkH1 ARG 69 HD2 0.17 0.03 -0.14 -0.04 3.22 3.24 1sfkH1 ARG 69 HD3 0.06 0.06 -0.04 -0.04 3.22 3.25 1sfkH1 SER 70 H -0.07 0.39 -0.29 -0.55 8.46 7.95 1sfkH1 SER 70 HA -0.08 0.16 0.82 -0.75 4.49 4.64 1sfkH1 SER 70 HB2 -0.02 -0.10 0.04 -0.04 3.95 3.82 1sfkH1 SER 70 HB3 -0.03 -0.00 0.00 -0.04 3.93 3.86 1sfkH1 VAL 71 H -0.07 0.35 0.04 -0.55 8.24 8.01 1sfkH1 VAL 71 HA -0.00 -0.07 0.35 -0.75 4.13 3.65 1sfkH1 VAL 71 HB 0.01 -0.09 -0.12 -0.04 2.12 1.88 1sfkH1 VAL 71 HG13 0.11 0.05 0.00 -0.04 0.97 1.09 1sfkH1 VAL 71 HG23 -0.22 0.03 -0.11 -0.04 0.95 0.62 1sfkH1 ASN 72 H -0.01 0.06 0.17 -0.55 8.53 8.20 1sfkH1 ASN 72 HA -0.04 0.15 0.60 -0.75 4.76 4.71 1sfkH1 ASN 72 HB2 -0.01 0.13 0.18 -0.04 2.88 3.14 1sfkH1 ASN 72 HB3 -0.01 -0.08 0.22 -0.04 2.79 2.88 1sfkH1 ASN 72 HD21 -0.02 0.01 0.04 -0.04 7.03 7.02 1sfkH1 ASN 72 HD22 -0.03 0.13 0.10 -0.04 7.74 7.90 1sfkH1 LYS 73 H -0.06 0.26 0.22 -0.55 8.42 8.29 1sfkH1 LYS 73 HA -0.08 0.13 0.34 -0.75 4.32 3.96 1sfkH1 LYS 73 HB2 -0.06 0.09 0.19 -0.04 1.87 2.05 1sfkH1 LYS 73 HB3 -0.04 -0.08 0.10 -0.04 1.79 1.73 1sfkH1 LYS 73 HG2 -0.04 -0.03 -0.05 -0.04 1.46 1.31 1sfkH1 LYS 73 HG3 -0.07 0.07 0.05 -0.04 1.46 1.47 1sfkH1 LYS 73 HD2 -0.05 0.05 0.02 -0.04 1.69 1.68 1sfkH1 LYS 73 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.59 1sfkH1 LYS 73 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1sfkH1 LYS 73 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1sfkH1 GLN 74 H -0.03 0.10 -0.16 -0.55 8.47 7.82 1sfkH1 GLN 74 HA -0.03 0.10 0.40 -0.75 4.36 4.07 1sfkH1 GLN 74 HB2 -0.03 -0.00 0.11 -0.04 2.15 2.19 1sfkH1 GLN 74 HB3 -0.03 0.01 0.01 -0.04 2.02 1.97 1sfkH1 GLN 74 HG2 -0.02 0.03 0.04 -0.04 2.40 2.40 1sfkH1 GLN 74 HG3 -0.03 0.03 0.00 -0.04 2.39 2.36 1sfkH1 GLN 74 HE21 -0.03 0.02 0.03 -0.04 6.97 6.94 1sfkH1 GLN 74 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 1sfkH1 THR 75 H -0.03 0.11 -0.11 -0.55 8.28 7.70 1sfkH1 THR 75 HA -0.12 0.06 0.46 -0.75 4.39 4.04 1sfkH1 THR 75 HB 0.01 0.06 0.09 -0.04 4.32 4.43 1sfkH1 THR 75 HG23 -0.03 -0.00 0.00 -0.04 1.22 1.15 1sfkH1 ALA 76 H -0.00 0.82 -0.13 -0.55 8.40 8.54 1sfkH1 ALA 76 HA 0.13 -0.03 0.39 -0.75 4.34 4.08 1sfkH1 ALA 76 HB3 0.03 0.03 -0.07 -0.04 1.41 1.36 1sfkH1 MET 77 H -0.01 0.54 -0.21 -0.55 8.47 8.24 1sfkH1 MET 77 HA 0.04 0.02 0.47 -0.75 4.52 4.29 1sfkH1 MET 77 HB2 -0.00 0.13 0.15 -0.04 2.15 2.39 1sfkH1 MET 77 HB3 -0.03 0.08 0.18 -0.04 2.03 2.22 1sfkH1 MET 77 HG2 -0.00 -0.01 -0.01 -0.04 2.63 2.56 1sfkH1 MET 77 HG3 -0.00 -0.04 -0.11 -0.04 2.56 2.37 1sfkH1 MET 77 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 1sfkH1 LYS 78 H -0.08 0.55 0.02 -0.55 8.42 8.35 1sfkH1 LYS 78 HA -0.09 0.01 0.38 -0.75 4.32 3.86 1sfkH1 LYS 78 HB2 -0.13 0.00 0.14 -0.04 1.87 1.84 1sfkH1 LYS 78 HB3 -0.27 0.11 0.22 -0.04 1.79 1.81 1sfkH1 LYS 78 HG2 -0.47 -0.02 -0.15 -0.04 1.46 0.78 1sfkH1 LYS 78 HG3 -0.17 -0.03 -0.02 -0.04 1.46 1.20 1sfkH1 LYS 78 HD2 -0.11 0.00 0.00 -0.04 1.69 1.54 1sfkH1 LYS 78 HD3 -0.13 0.00 0.02 -0.04 1.68 1.53 1sfkH1 LYS 78 HE2 -0.32 -0.01 0.01 -0.04 2.99 2.63 1sfkH1 LYS 78 HE3 -0.15 -0.01 -0.01 -0.04 2.99 2.77 1sfkH1 HIS 79 H -0.14 0.43 -0.41 -0.55 8.41 7.73 1sfkH1 HIS 79 HA -0.28 0.01 0.32 -0.75 4.63 3.93 1sfkH1 HIS 79 HB2 -0.11 0.16 0.14 -0.04 3.26 3.41 1sfkH1 HIS 79 HB3 -0.43 -0.03 -0.03 -0.04 3.20 2.66 1sfkH1 HIS 79 HD2 0.00 0.01 -0.15 -0.04 6.97 6.79 1sfkH1 HIS 79 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 1sfkH1 LEU 80 H -0.02 0.58 0.09 -0.55 8.37 8.48 1sfkH1 LEU 80 HA 0.02 -0.01 0.48 -0.75 4.35 4.09 1sfkH1 LEU 80 HB2 0.09 0.09 0.18 -0.04 1.64 1.97 1sfkH1 LEU 80 HB3 0.16 -0.03 0.05 -0.04 1.64 1.78 1sfkH1 LEU 80 HG 0.22 0.17 0.11 -0.04 1.64 2.11 1sfkH1 LEU 80 HD13 0.28 -0.01 -0.01 -0.04 0.93 1.15 1sfkH1 LEU 80 HD23 0.34 -0.02 0.02 -0.04 0.89 1.19 1sfkH1 LEU 81 H -0.05 0.64 -0.32 -0.55 8.37 8.10 1sfkH1 LEU 81 HA 0.03 0.01 0.36 -0.75 4.35 4.00 1sfkH1 LEU 81 HB2 -0.03 0.25 0.10 -0.04 1.64 1.92 1sfkH1 LEU 81 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.52 1sfkH1 LEU 81 HG -0.00 -0.01 -0.06 -0.04 1.64 1.52 1sfkH1 LEU 81 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 1sfkH1 LEU 81 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1sfkH1 SER 82 H -0.12 0.41 -0.15 -0.55 8.46 8.05 1sfkH1 SER 82 HA 0.01 0.03 0.63 -0.75 4.49 4.41 1sfkH1 SER 82 HB2 -0.03 -0.01 0.12 -0.04 3.95 3.99 1sfkH1 SER 82 HB3 -0.11 0.13 0.22 -0.04 3.93 4.13 1sfkH1 PHE 83 H -0.19 0.49 -0.08 -0.55 8.34 8.01 1sfkH1 PHE 83 HA 0.06 0.01 0.49 -0.75 4.62 4.43 1sfkH1 PHE 83 HB2 0.09 0.18 0.18 -0.04 3.15 3.57 1sfkH1 PHE 83 HB3 0.12 -0.03 0.02 -0.04 3.06 3.13 1sfkH1 PHE 83 HD2 0.05 -0.01 0.01 -0.04 7.28 7.29 1sfkH1 PHE 83 HE2 -0.01 -0.03 -0.15 -0.04 7.38 7.14 1sfkH1 PHE 83 HZ -0.07 0.08 0.02 -0.04 7.32 7.30 1sfkH1 LYS 84 H 0.18 0.56 -0.12 -0.55 8.42 8.48 1sfkH1 LYS 84 HA 0.13 0.01 0.36 -0.75 4.32 4.07 1sfkH1 LYS 84 HB2 0.09 0.12 0.19 -0.04 1.87 2.23 1sfkH1 LYS 84 HB3 0.07 0.01 -0.04 -0.04 1.79 1.78 1sfkH1 LYS 84 HG2 0.07 -0.03 0.03 -0.04 1.46 1.49 1sfkH1 LYS 84 HG3 0.12 -0.02 0.05 -0.04 1.46 1.57 1sfkH1 LYS 84 HD2 0.10 0.01 -0.03 -0.04 1.69 1.72 1sfkH1 LYS 84 HD3 0.06 0.00 0.01 -0.04 1.68 1.72 1sfkH1 LYS 84 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 1sfkH1 LYS 84 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.99 1sfkH1 LYS 85 H 0.08 0.30 -0.42 -0.55 8.42 7.82 1sfkH1 LYS 85 HA 0.04 0.01 0.43 -0.75 4.32 4.05 1sfkH1 LYS 85 HB2 0.04 0.11 0.23 -0.04 1.87 2.20 1sfkH1 LYS 85 HB3 0.05 0.06 0.11 -0.04 1.79 1.97 1sfkH1 LYS 85 HG2 0.03 -0.03 0.01 -0.04 1.46 1.42 1sfkH1 LYS 85 HG3 0.03 -0.03 0.08 -0.04 1.46 1.50 1sfkH1 LYS 85 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1sfkH1 LYS 85 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 1sfkH1 LYS 85 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 1sfkH1 LYS 85 HE3 0.01 0.05 -0.02 -0.04 2.99 3.00 1sfkH1 GLU 86 H 0.11 0.55 -0.07 -0.55 8.60 8.64 1sfkH1 GLU 86 HA 0.06 -0.02 0.35 -0.75 4.29 3.92 1sfkH1 GLU 86 HB2 0.16 0.11 0.25 -0.04 2.09 2.58 1sfkH1 GLU 86 HB3 0.09 -0.04 0.02 -0.04 1.99 2.01 1sfkH1 GLU 86 HG2 0.11 0.12 0.08 -0.04 2.34 2.61 1sfkH1 GLU 86 HG3 0.12 -0.04 0.03 -0.04 2.34 2.41 1sfkH1 LEU 87 H 0.10 0.67 -0.05 -0.55 8.37 8.54 1sfkH1 LEU 87 HA 0.02 -0.01 0.45 -0.75 4.35 4.05 1sfkH1 LEU 87 HB2 0.05 0.16 0.12 -0.04 1.64 1.94 1sfkH1 LEU 87 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1sfkH1 LEU 87 HG 0.11 0.04 0.01 -0.04 1.64 1.76 1sfkH1 LEU 87 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.81 1sfkH1 LEU 87 HD23 -0.11 -0.01 0.01 -0.04 0.89 0.74 1sfkH1 GLY 88 H 0.04 0.42 -0.44 -0.55 8.43 7.90 1sfkH1 GLY 88 HA2 0.01 -0.02 0.48 -0.51 4.01 3.97 1sfkH1 GLY 88 HA3 0.02 0.11 0.36 -0.51 4.01 3.99 1sfkH1 THR 89 H 0.02 0.47 0.04 -0.55 8.28 8.27 1sfkH1 THR 89 HA 0.01 -0.00 0.42 -0.75 4.39 4.06 1sfkH1 THR 89 HB 0.02 0.07 0.01 -0.04 4.32 4.38 1sfkH1 THR 89 HG23 0.01 -0.02 0.04 -0.04 1.22 1.22 1sfkH1 LEU 90 H 0.01 0.36 -0.42 -0.55 8.37 7.77 1sfkH1 LEU 90 HA 0.00 0.05 0.49 -0.75 4.35 4.14 1sfkH1 LEU 90 HB2 -0.00 0.13 0.16 -0.04 1.64 1.89 1sfkH1 LEU 90 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.59 1sfkH1 LEU 90 HG 0.02 0.08 -0.02 -0.04 1.64 1.67 1sfkH1 LEU 90 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.87 1sfkH1 LEU 90 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.74 1sfkH1 THR 91 H -0.01 0.46 -0.05 -0.55 8.28 8.14 1sfkH1 THR 91 HA -0.02 0.05 0.44 -0.75 4.39 4.11 1sfkH1 THR 91 HB -0.01 -0.02 -0.06 -0.04 4.32 4.19 1sfkH1 THR 91 HG23 -0.03 -0.01 0.03 -0.04 1.22 1.17 1sfkH1 SER 92 H -0.00 0.63 0.07 -0.55 8.46 8.62 1sfkH1 SER 92 HA -0.00 -0.00 0.36 -0.75 4.49 4.09 1sfkH1 SER 92 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 1sfkH1 SER 92 HB3 0.00 0.06 0.06 -0.04 3.93 4.01 1sfkH1 ALA 93 H -0.00 0.30 -0.65 -0.55 8.40 7.50 1sfkH1 ALA 93 HA -0.00 -0.01 0.49 -0.75 4.34 4.06 1sfkH1 ALA 93 HB3 -0.00 0.08 0.14 -0.04 1.41 1.59 1sfkH1 ILE 94 H -0.01 0.45 -0.06 -0.55 8.25 8.08 1sfkH1 ILE 94 HA -0.01 0.03 0.42 -0.75 4.18 3.87 1sfkH1 ILE 94 HB -0.01 0.08 0.15 -0.04 1.89 2.06 1sfkH1 ILE 94 HG12 -0.01 -0.07 0.05 -0.04 1.49 1.42 1sfkH1 ILE 94 HG13 -0.02 0.09 0.10 -0.04 1.21 1.34 1sfkH1 ILE 94 HG23 -0.01 -0.03 0.07 -0.04 0.93 0.91 1sfkH1 ILE 94 HD13 -0.01 -0.03 0.03 -0.04 0.88 0.82 1sfkH1 ASN 95 H -0.01 0.28 -0.62 -0.55 8.53 7.64 1sfkH1 ASN 95 HA -0.01 0.06 0.51 -0.75 4.76 4.57 1sfkH1 ASN 95 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.88 1sfkH1 ASN 95 HB3 -0.00 0.09 0.04 -0.04 2.79 2.88 1sfkH1 ASN 95 HD21 -0.00 -0.06 0.01 -0.04 7.03 6.94 1sfkH1 ASN 95 HD22 -0.00 0.02 -0.05 -0.04 7.74 7.67 1sfkH1 ARG 96 H -0.00 0.37 -0.35 -0.55 8.46 7.92 1sfkH1 ARG 96 HA -0.00 0.05 0.19 -0.75 4.34 3.82 1sfkH1 ARG 96 HB2 -0.00 0.01 0.07 -0.04 1.90 1.94 1sfkH1 ARG 96 HB3 -0.00 -0.06 0.07 -0.04 1.80 1.76 1sfkH1 ARG 96 HG2 -0.00 0.28 0.14 -0.04 1.67 2.05 1sfkH1 ARG 96 HG3 -0.00 -0.06 0.09 -0.04 1.67 1.66 1sfkH1 ARG 96 HD2 -0.00 -0.07 0.01 -0.04 3.22 3.12 1sfkH1 ARG 96 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.09