============================================================================= 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. PHE 9 1.000 39.081 21.995 -4.621 -99.200 -91.000 TYR 24 0.840 23.648 24.328 -18.655 -99.200 -91.000 TYR 46 0.840 36.209 31.290 -12.865 -99.200 -91.000 TRP 64 1.040 30.980 27.473 -13.653 -99.200 -91.000 TRP6 64 1.020 33.341 27.649 -13.598 -99.200 -91.000 PHE 65 1.000 28.445 22.384 -19.987 -99.200 -91.000 TYR 68 0.840 35.136 15.710 -22.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sfuA1 CYS 6 HA -0.00 -0.02 0.14 -0.75 4.58 3.95 1sfuA1 CYS 6 HB2 -0.00 -0.02 -0.04 -0.04 2.97 2.87 1sfuA1 CYS 6 HB3 -0.00 -0.01 0.07 -0.04 2.97 2.99 1sfuA1 THR 7 H -0.00 0.29 0.12 -0.55 8.28 8.14 1sfuA1 THR 7 HA -0.00 0.18 0.97 -0.75 4.39 4.79 1sfuA1 VAL 8 H 0.00 0.25 0.06 -0.55 8.24 8.00 1sfuA1 VAL 8 HA 0.00 0.12 0.86 -0.75 4.13 4.36 1sfuA1 ASN 9 H -0.00 0.19 -0.03 -0.55 8.53 8.15 1sfuA1 ASN 9 HA 0.00 0.14 0.32 -0.75 4.76 4.47 1sfuA1 ASP 10 H -0.00 0.15 0.17 -0.55 8.40 8.17 1sfuA1 ASP 10 HA 0.02 0.25 0.82 -0.75 4.63 4.97 1sfuA1 ASP 10 HB2 0.00 0.04 0.06 -0.04 2.71 2.77 1sfuA1 ASP 10 HB3 0.03 0.01 0.09 -0.04 2.70 2.79 1sfuA1 ALA 11 H 0.00 0.08 -0.02 -0.55 8.40 7.91 1sfuA1 ALA 11 HA 0.04 0.10 0.36 -0.75 4.34 4.08 1sfuA1 ALA 11 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 1sfuA1 GLU 12 H 0.03 0.15 -0.48 -0.55 8.60 7.75 1sfuA1 GLU 12 HA 0.04 0.12 0.43 -0.75 4.29 4.13 1sfuA1 GLU 12 HB2 0.02 -0.03 -0.02 -0.04 2.09 2.02 1sfuA1 GLU 12 HB3 0.02 0.11 -0.07 -0.04 1.99 2.01 1sfuA1 GLU 12 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 1sfuA1 GLU 12 HG3 0.01 0.04 -0.02 -0.04 2.34 2.32 1sfuA1 ILE 13 H 0.05 0.19 -0.36 -0.55 8.25 7.59 1sfuA1 ILE 13 HA 0.00 0.11 0.44 -0.75 4.18 3.98 1sfuA1 ILE 13 HB 0.04 0.07 0.10 -0.04 1.89 2.06 1sfuA1 ILE 13 HG12 0.01 0.05 0.03 -0.04 1.49 1.53 1sfuA1 ILE 13 HG13 0.02 -0.08 0.11 -0.04 1.21 1.23 1sfuA1 ILE 13 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.76 1sfuA1 ILE 13 HD13 0.01 -0.01 0.08 -0.04 0.88 0.92 1sfuA1 PHE 14 H 0.18 0.61 0.00 -0.55 8.34 8.57 1sfuA1 PHE 14 HA -0.04 -0.01 0.34 -0.75 4.62 4.16 1sfuA1 PHE 14 HB2 -0.02 -0.02 0.05 -0.04 3.15 3.11 1sfuA1 PHE 14 HB3 -0.02 0.11 0.14 -0.04 3.06 3.26 1sfuA1 PHE 14 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 1sfuA1 PHE 14 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.22 1sfuA1 PHE 14 HZ -0.00 0.05 -0.06 -0.04 7.32 7.27 1sfuA1 SER 15 H 0.16 0.52 -0.28 -0.55 8.46 8.32 1sfuA1 SER 15 HA -0.03 0.02 0.38 -0.75 4.49 4.11 1sfuA1 SER 15 HB2 0.04 0.07 0.10 -0.04 3.95 4.12 1sfuA1 SER 15 HB3 0.03 -0.02 0.01 -0.04 3.93 3.91 1sfuA1 LEU 16 H -0.02 0.44 -0.26 -0.55 8.37 7.98 1sfuA1 LEU 16 HA -0.04 0.03 0.43 -0.75 4.35 4.01 1sfuA1 LEU 16 HB2 -0.04 0.06 0.19 -0.04 1.64 1.80 1sfuA1 LEU 16 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.53 1sfuA1 LEU 16 HG -0.01 0.27 0.14 -0.04 1.64 2.00 1sfuA1 LEU 16 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.82 1sfuA1 LEU 16 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.82 1sfuA1 VAL 17 H -0.12 0.64 -0.14 -0.55 8.24 8.07 1sfuA1 VAL 17 HA -0.13 0.01 0.40 -0.75 4.13 3.66 1sfuA1 VAL 17 HB -0.26 0.09 0.05 -0.04 2.12 1.96 1sfuA1 VAL 17 HG13 -0.25 -0.02 -0.15 -0.04 0.97 0.50 1sfuA1 VAL 17 HG23 -0.12 0.06 -0.02 -0.04 0.95 0.83 1sfuA1 LYS 18 H -0.32 0.63 -0.09 -0.55 8.42 8.09 1sfuA1 LYS 18 HA -0.23 -0.01 0.36 -0.75 4.32 3.69 1sfuA1 LYS 18 HB2 -0.61 0.00 0.08 -0.04 1.87 1.30 1sfuA1 LYS 18 HB3 -0.24 0.07 0.12 -0.04 1.79 1.69 1sfuA1 LYS 18 HG2 -0.10 0.03 -0.19 -0.04 1.46 1.15 1sfuA1 LYS 18 HG3 -0.15 -0.03 0.00 -0.04 1.46 1.24 1sfuA1 LYS 18 HD2 -0.15 -0.03 -0.03 -0.04 1.69 1.44 1sfuA1 LYS 18 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 1sfuA1 LYS 18 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 1sfuA1 LYS 18 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1sfuA1 LYS 19 H -0.11 0.54 -0.22 -0.55 8.42 8.08 1sfuA1 LYS 19 HA -0.05 0.02 0.34 -0.75 4.32 3.87 1sfuA1 LYS 19 HB2 -0.05 0.12 0.14 -0.04 1.87 2.05 1sfuA1 LYS 19 HB3 -0.05 0.08 0.07 -0.04 1.79 1.85 1sfuA1 LYS 19 HG2 -0.03 -0.00 -0.07 -0.04 1.46 1.32 1sfuA1 LYS 19 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.40 1sfuA1 LYS 19 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1sfuA1 LYS 19 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 1sfuA1 LYS 19 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1sfuA1 LYS 19 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1sfuA1 GLU 20 H -0.08 0.39 -0.31 -0.55 8.60 8.05 1sfuA1 GLU 20 HA -0.05 0.03 0.37 -0.75 4.29 3.90 1sfuA1 GLU 20 HB2 -0.09 0.10 0.17 -0.04 2.09 2.23 1sfuA1 GLU 20 HB3 -0.06 -0.09 -0.04 -0.04 1.99 1.76 1sfuA1 GLU 20 HG2 -0.06 0.28 0.09 -0.04 2.34 2.61 1sfuA1 GLU 20 HG3 -0.06 -0.11 -0.01 -0.04 2.34 2.12 1sfuA1 VAL 21 H -0.09 0.57 -0.06 -0.55 8.24 8.11 1sfuA1 VAL 21 HA -0.03 -0.00 0.37 -0.75 4.13 3.71 1sfuA1 VAL 21 HB 0.00 -0.02 -0.11 -0.04 2.12 1.96 1sfuA1 VAL 21 HG13 -0.09 0.01 -0.08 -0.04 0.97 0.77 1sfuA1 VAL 21 HG23 -0.08 0.04 -0.00 -0.04 0.95 0.86 1sfuA1 LEU 22 H -0.04 0.56 -0.20 -0.55 8.37 8.14 1sfuA1 LEU 22 HA -0.00 0.05 0.43 -0.75 4.35 4.08 1sfuA1 LEU 22 HB2 -0.03 0.09 0.09 -0.04 1.64 1.76 1sfuA1 LEU 22 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.60 1sfuA1 LEU 22 HG -0.04 0.06 0.05 -0.04 1.64 1.67 1sfuA1 LEU 22 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.77 1sfuA1 LEU 22 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.88 1sfuA1 SER 23 H -0.02 0.29 -0.56 -0.55 8.46 7.63 1sfuA1 SER 23 HA -0.01 0.05 0.53 -0.75 4.49 4.31 1sfuA1 SER 23 HB2 -0.02 -0.12 0.11 -0.04 3.95 3.88 1sfuA1 SER 23 HB3 -0.02 0.04 0.09 -0.04 3.93 3.99 1sfuA1 LEU 24 H -0.00 0.38 -0.44 -0.55 8.37 7.76 1sfuA1 LEU 24 HA -0.01 -0.05 0.44 -0.75 4.35 3.98 1sfuA1 LEU 24 HB2 0.02 0.14 0.03 -0.04 1.64 1.79 1sfuA1 LEU 24 HB3 0.00 -0.01 -0.04 -0.04 1.64 1.54 1sfuA1 LEU 24 HG -0.02 0.12 0.06 -0.04 1.64 1.77 1sfuA1 LEU 24 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1sfuA1 LEU 24 HD23 -0.05 -0.05 -0.13 -0.04 0.89 0.62 1sfuA1 ASN 25 H -0.00 0.02 0.17 -0.55 8.53 8.17 1sfuA1 ASN 25 HA 0.03 0.18 0.63 -0.75 4.76 4.85 1sfuA1 ASN 25 HB2 0.01 -0.09 0.13 -0.04 2.88 2.90 1sfuA1 ASN 25 HB3 0.03 -0.05 0.10 -0.04 2.79 2.83 1sfuA1 ASN 25 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 1sfuA1 ASN 25 HD22 -0.01 -0.05 0.05 -0.04 7.74 7.69 1sfuA1 THR 26 H 0.06 0.18 0.16 -0.55 8.28 8.12 1sfuA1 THR 26 HA 0.13 0.16 0.30 -0.75 4.39 4.22 1sfuA1 THR 26 HB 0.08 -0.10 0.11 -0.04 4.32 4.36 1sfuA1 THR 26 HG23 0.14 0.00 -0.06 -0.04 1.22 1.26 1sfuA1 ASN 27 H 0.08 -0.04 -0.37 -0.55 8.53 7.65 1sfuA1 ASN 27 HA 0.17 0.13 0.50 -0.75 4.76 4.81 1sfuA1 ASN 27 HB2 0.06 -0.03 0.05 -0.04 2.88 2.92 1sfuA1 ASN 27 HB3 0.05 -0.03 -0.01 -0.04 2.79 2.77 1sfuA1 ASN 27 HD21 0.05 -0.02 -0.00 -0.04 7.03 7.02 1sfuA1 ASN 27 HD22 0.04 -0.02 -0.05 -0.04 7.74 7.67 1sfuA1 ASP 28 H 0.07 0.60 -0.22 -0.55 8.40 8.30 1sfuA1 ASP 28 HA -0.05 0.12 0.81 -0.75 4.63 4.75 1sfuA1 ASP 28 HB2 -0.04 -0.10 0.08 -0.04 2.71 2.61 1sfuA1 ASP 28 HB3 -0.04 -0.02 0.12 -0.04 2.70 2.72 1sfuA1 TYR 29 H -0.49 0.19 0.25 -0.55 8.29 7.70 1sfuA1 TYR 29 HA -0.37 0.28 0.77 -0.75 4.56 4.48 1sfuA1 TYR 29 HB2 -0.89 -0.06 -0.03 -0.04 3.06 2.04 1sfuA1 TYR 29 HB3 -1.90 0.10 -0.23 -0.04 2.98 0.90 1sfuA1 TYR 29 HD2 -0.17 0.07 -0.23 -0.04 7.15 6.79 1sfuA1 TYR 29 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 1sfuA1 THR 30 H 0.06 0.55 0.36 -0.55 8.28 8.70 1sfuA1 THR 30 HA 0.00 0.17 0.82 -0.75 4.39 4.63 1sfuA1 THR 30 HB -0.03 0.09 -0.12 -0.04 4.32 4.22 1sfuA1 THR 30 HG23 0.03 0.03 -0.12 -0.04 1.22 1.12 1sfuA1 THR 31 H 0.06 0.15 0.23 -0.55 8.28 8.18 1sfuA1 THR 31 HA 0.36 0.35 0.93 -0.75 4.39 5.27 1sfuA1 THR 31 HB 0.15 -0.01 0.16 -0.04 4.32 4.58 1sfuA1 THR 31 HG23 0.15 0.07 -0.18 -0.04 1.22 1.22 1sfuA1 ALA 32 H 0.17 0.31 0.15 -0.55 8.40 8.48 1sfuA1 ALA 32 HA -0.13 0.12 0.41 -0.75 4.34 3.99 1sfuA1 ALA 32 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1sfuA1 ILE 33 H 0.06 0.14 -0.04 -0.55 8.25 7.86 1sfuA1 ILE 33 HA 0.01 0.06 0.38 -0.75 4.18 3.88 1sfuA1 ILE 33 HB 0.04 0.02 0.10 -0.04 1.89 2.01 1sfuA1 ILE 33 HG12 0.02 0.06 -0.03 -0.04 1.49 1.50 1sfuA1 ILE 33 HG13 0.01 0.04 -0.29 -0.04 1.21 0.94 1sfuA1 ILE 33 HG23 0.05 0.01 0.01 -0.04 0.93 0.95 1sfuA1 ILE 33 HD13 0.01 -0.00 0.05 -0.04 0.88 0.90 1sfuA1 SER 34 H 0.02 0.03 -0.31 -0.55 8.46 7.66 1sfuA1 SER 34 HA -0.00 0.12 0.43 -0.75 4.49 4.28 1sfuA1 SER 34 HB2 0.01 0.02 0.11 -0.04 3.95 4.04 1sfuA1 SER 34 HB3 0.00 -0.07 0.18 -0.04 3.93 3.99 1sfuA1 LEU 35 H -0.03 0.47 -0.07 -0.55 8.37 8.20 1sfuA1 LEU 35 HA -0.05 0.05 0.41 -0.75 4.35 4.02 1sfuA1 LEU 35 HB2 -0.10 0.03 0.17 -0.04 1.64 1.69 1sfuA1 LEU 35 HB3 -0.10 -0.02 -0.03 -0.04 1.64 1.45 1sfuA1 LEU 35 HG -0.07 0.03 0.05 -0.04 1.64 1.61 1sfuA1 LEU 35 HD13 -0.21 -0.01 -0.11 -0.04 0.93 0.56 1sfuA1 LEU 35 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.75 1sfuA1 SER 36 H -0.04 0.75 -0.09 -0.55 8.46 8.53 1sfuA1 SER 36 HA -0.03 -0.03 0.32 -0.75 4.49 3.99 1sfuA1 SER 36 HB2 -0.02 -0.17 0.00 -0.04 3.95 3.72 1sfuA1 SER 36 HB3 -0.01 0.06 0.15 -0.04 3.93 4.09 1sfuA1 ASN 37 H -0.02 0.36 -0.41 -0.55 8.53 7.92 1sfuA1 ASN 37 HA -0.01 0.00 0.44 -0.75 4.76 4.43 1sfuA1 ASN 37 HB2 -0.01 0.02 0.15 -0.04 2.88 3.01 1sfuA1 ASN 37 HB3 -0.01 0.17 0.21 -0.04 2.79 3.12 1sfuA1 ASN 37 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.94 1sfuA1 ASN 37 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 1sfuA1 ARG 38 H -0.02 0.37 -0.08 -0.55 8.46 8.17 1sfuA1 ARG 38 HA -0.02 0.09 0.56 -0.75 4.34 4.21 1sfuA1 ARG 38 HB2 -0.03 -0.01 0.18 -0.04 1.90 2.00 1sfuA1 ARG 38 HB3 -0.03 -0.01 0.01 -0.04 1.80 1.73 1sfuA1 ARG 38 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.59 1sfuA1 ARG 38 HG3 -0.03 0.17 0.05 -0.04 1.67 1.82 1sfuA1 ARG 38 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1sfuA1 ARG 38 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.14 1sfuA1 LEU 39 H -0.03 0.54 0.08 -0.55 8.37 8.41 1sfuA1 LEU 39 HA -0.02 0.09 0.41 -0.75 4.35 4.07 1sfuA1 LEU 39 HB2 -0.04 0.00 -0.01 -0.04 1.64 1.55 1sfuA1 LEU 39 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.59 1sfuA1 LEU 39 HG -0.04 0.03 -0.04 -0.04 1.64 1.55 1sfuA1 LEU 39 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.88 1sfuA1 LEU 39 HD23 -0.06 -0.01 -0.17 -0.04 0.89 0.60 1sfuA1 LYS 40 H -0.02 0.15 -1.04 -0.55 8.42 6.96 1sfuA1 LYS 40 HA -0.01 0.07 0.26 -0.75 4.32 3.88 1sfuA1 LYS 40 HB2 -0.01 0.09 -0.12 -0.04 1.87 1.79 1sfuA1 LYS 40 HB3 -0.01 -0.11 0.18 -0.04 1.79 1.82 1sfuA1 LYS 40 HG2 -0.01 0.23 -0.10 -0.04 1.46 1.54 1sfuA1 LYS 40 HG3 -0.01 -0.08 -0.01 -0.04 1.46 1.32 1sfuA1 LYS 40 HD2 -0.01 -0.11 0.04 -0.04 1.69 1.57 1sfuA1 LYS 40 HD3 -0.01 0.08 0.08 -0.04 1.68 1.79 1sfuA1 LYS 40 HE2 -0.01 -0.08 0.04 -0.04 2.99 2.90 1sfuA1 LYS 40 HE3 -0.01 -0.09 0.05 -0.04 2.99 2.90 1sfuA1 ILE 41 H -0.02 0.37 -0.10 -0.55 8.25 7.95 1sfuA1 ILE 41 HA -0.01 0.16 0.86 -0.75 4.18 4.44 1sfuA1 ILE 41 HB -0.03 -0.06 -0.12 -0.04 1.89 1.65 1sfuA1 ILE 41 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.39 1sfuA1 ILE 41 HG13 -0.02 0.49 -0.49 -0.04 1.21 1.14 1sfuA1 ILE 41 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.83 1sfuA1 ILE 41 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.72 1sfuA1 ASN 42 H -0.01 0.15 0.13 -0.55 8.53 8.25 1sfuA1 ASN 42 HA -0.00 0.13 0.44 -0.75 4.76 4.57 1sfuA1 ASN 42 HB2 -0.00 -0.06 0.16 -0.04 2.88 2.94 1sfuA1 ASN 42 HB3 0.00 -0.09 0.08 -0.04 2.79 2.74 1sfuA1 ASN 42 HD21 0.00 0.09 0.03 -0.04 7.03 7.11 1sfuA1 ASN 42 HD22 0.00 -0.04 0.05 -0.04 7.74 7.71 1sfuA1 LYS 43 H 0.00 0.22 0.19 -0.55 8.42 8.28 1sfuA1 LYS 43 HA -0.01 0.12 0.36 -0.75 4.32 4.03 1sfuA1 LYS 43 HB2 0.01 0.09 0.12 -0.04 1.87 2.05 1sfuA1 LYS 43 HB3 0.02 0.01 0.07 -0.04 1.79 1.84 1sfuA1 LYS 43 HG2 0.04 -0.00 -0.12 -0.04 1.46 1.34 1sfuA1 LYS 43 HG3 0.01 -0.04 -0.15 -0.04 1.46 1.24 1sfuA1 LYS 43 HD2 0.05 -0.07 -0.04 -0.04 1.69 1.60 1sfuA1 LYS 43 HD3 0.03 0.04 -0.03 -0.04 1.68 1.68 1sfuA1 LYS 43 HE2 0.04 0.05 -0.01 -0.04 2.99 3.03 1sfuA1 LYS 43 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1sfuA1 LYS 44 H 0.01 0.09 -0.23 -0.55 8.42 7.74 1sfuA1 LYS 44 HA 0.03 0.10 0.37 -0.75 4.32 4.06 1sfuA1 LYS 44 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 1sfuA1 LYS 44 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1sfuA1 LYS 44 HG2 0.01 0.01 -0.28 -0.04 1.46 1.16 1sfuA1 LYS 44 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 1sfuA1 LYS 44 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1sfuA1 LYS 44 HD3 0.01 0.00 -0.04 -0.04 1.68 1.62 1sfuA1 LYS 44 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1sfuA1 LYS 44 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1sfuA1 LYS 45 H 0.00 0.13 -0.27 -0.55 8.42 7.73 1sfuA1 LYS 45 HA 0.01 0.05 0.41 -0.75 4.32 4.04 1sfuA1 LYS 45 HB2 -0.01 0.15 0.10 -0.04 1.87 2.06 1sfuA1 LYS 45 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.73 1sfuA1 LYS 45 HG2 0.00 0.01 0.03 -0.04 1.46 1.47 1sfuA1 LYS 45 HG3 0.00 -0.08 0.05 -0.04 1.46 1.39 1sfuA1 LYS 45 HD2 -0.00 -0.07 0.08 -0.04 1.69 1.66 1sfuA1 LYS 45 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 1sfuA1 LYS 45 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 1sfuA1 LYS 45 HE3 0.00 0.07 0.04 -0.04 2.99 3.06 1sfuA1 ILE 46 H -0.03 0.49 -0.20 -0.55 8.25 7.96 1sfuA1 ILE 46 HA -0.09 0.04 0.30 -0.75 4.18 3.68 1sfuA1 ILE 46 HB -0.07 0.08 0.11 -0.04 1.89 1.97 1sfuA1 ILE 46 HG12 -0.04 0.13 -0.20 -0.04 1.49 1.33 1sfuA1 ILE 46 HG13 -0.06 -0.01 -0.17 -0.04 1.21 0.94 1sfuA1 ILE 46 HG23 -0.19 -0.01 -0.12 -0.04 0.93 0.58 1sfuA1 ILE 46 HD13 -0.07 0.00 -0.17 -0.04 0.88 0.60 1sfuA1 ASN 47 H -0.02 0.58 -0.20 -0.55 8.53 8.35 1sfuA1 ASN 47 HA -0.14 -0.01 0.45 -0.75 4.76 4.31 1sfuA1 ASN 47 HB2 0.08 0.11 0.16 -0.04 2.88 3.19 1sfuA1 ASN 47 HB3 0.24 -0.00 -0.05 -0.04 2.79 2.94 1sfuA1 ASN 47 HD21 0.14 -0.05 -0.02 -0.04 7.03 7.05 1sfuA1 ASN 47 HD22 0.10 0.00 -0.07 -0.04 7.74 7.73 1sfuA1 GLN 48 H 0.03 0.54 -0.11 -0.55 8.47 8.39 1sfuA1 GLN 48 HA 0.10 0.02 0.39 -0.75 4.36 4.11 1sfuA1 GLN 48 HB2 0.03 0.14 0.16 -0.04 2.15 2.44 1sfuA1 GLN 48 HB3 0.04 -0.05 0.02 -0.04 2.02 2.00 1sfuA1 GLN 48 HG2 0.03 -0.03 0.04 -0.04 2.40 2.40 1sfuA1 GLN 48 HG3 0.03 0.24 0.10 -0.04 2.39 2.72 1sfuA1 GLN 48 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1sfuA1 GLN 48 HE22 0.01 0.01 -0.01 -0.04 7.69 7.67 1sfuA1 GLN 49 H -0.01 0.38 -0.40 -0.55 8.47 7.89 1sfuA1 GLN 49 HA 0.15 0.06 0.60 -0.75 4.36 4.41 1sfuA1 GLN 49 HB2 -0.08 0.14 0.04 -0.04 2.15 2.21 1sfuA1 GLN 49 HB3 0.00 -0.03 -0.02 -0.04 2.02 1.93 1sfuA1 GLN 49 HG2 0.03 0.22 -0.04 -0.04 2.40 2.57 1sfuA1 GLN 49 HG3 0.07 -0.08 -0.27 -0.04 2.39 2.06 1sfuA1 GLN 49 HE21 0.05 -0.02 -0.11 -0.04 6.97 6.85 1sfuA1 GLN 49 HE22 0.05 0.06 -0.07 -0.04 7.69 7.69 1sfuA1 LEU 50 H -0.25 0.53 0.01 -0.55 8.37 8.11 1sfuA1 LEU 50 HA -0.47 0.04 0.34 -0.75 4.35 3.51 1sfuA1 LEU 50 HB2 -0.92 0.03 0.16 -0.04 1.64 0.88 1sfuA1 LEU 50 HB3 -2.67 -0.02 -0.09 -0.04 1.64 -1.18 1sfuA1 LEU 50 HG -0.58 0.15 0.00 -0.04 1.64 1.17 1sfuA1 LEU 50 HD13 -1.32 -0.03 -0.17 -0.04 0.93 -0.63 1sfuA1 LEU 50 HD23 -0.75 -0.00 -0.11 -0.04 0.89 -0.02 1sfuA1 TYR 51 H 0.03 0.59 -0.16 -0.55 8.29 8.19 1sfuA1 TYR 51 HA 0.32 0.06 0.47 -0.75 4.56 4.65 1sfuA1 TYR 51 HB2 0.09 0.11 0.06 -0.04 3.06 3.28 1sfuA1 TYR 51 HB3 0.14 -0.00 0.00 -0.04 2.98 3.07 1sfuA1 TYR 51 HD2 0.17 0.14 0.01 -0.04 7.15 7.42 1sfuA1 TYR 51 HE2 0.21 -0.02 -0.03 -0.04 6.85 6.96 1sfuA1 LYS 52 H 0.15 0.28 -0.34 -0.55 8.42 7.96 1sfuA1 LYS 52 HA 0.14 0.05 0.49 -0.75 4.32 4.24 1sfuA1 LYS 52 HB2 0.23 0.09 0.20 -0.04 1.87 2.35 1sfuA1 LYS 52 HB3 0.13 -0.05 0.04 -0.04 1.79 1.87 1sfuA1 LYS 52 HG2 0.06 -0.06 0.06 -0.04 1.46 1.48 1sfuA1 LYS 52 HG3 0.11 0.19 0.16 -0.04 1.46 1.88 1sfuA1 LYS 52 HD2 0.11 -0.02 -0.04 -0.04 1.69 1.69 1sfuA1 LYS 52 HD3 0.00 -0.07 -0.00 -0.04 1.68 1.57 1sfuA1 LYS 52 HE2 0.05 0.05 0.01 -0.04 2.99 3.06 1sfuA1 LYS 52 HE3 0.02 -0.10 -0.05 -0.04 2.99 2.81 1sfuA1 LEU 53 H 0.10 0.66 -0.13 -0.55 8.37 8.45 1sfuA1 LEU 53 HA 0.20 0.03 0.40 -0.75 4.35 4.22 1sfuA1 LEU 53 HB2 -0.14 0.08 0.06 -0.04 1.64 1.60 1sfuA1 LEU 53 HB3 -0.07 0.13 0.06 -0.04 1.64 1.72 1sfuA1 LEU 53 HG -0.03 -0.12 -0.12 -0.04 1.64 1.33 1sfuA1 LEU 53 HD13 -0.26 0.00 0.00 -0.04 0.93 0.63 1sfuA1 LEU 53 HD23 -0.21 0.01 -0.16 -0.04 0.89 0.48 1sfuA1 GLN 54 H 0.15 0.38 -0.33 -0.55 8.47 8.12 1sfuA1 GLN 54 HA 0.13 0.15 0.51 -0.75 4.36 4.41 1sfuA1 GLN 54 HB2 0.38 -0.03 0.04 -0.04 2.15 2.50 1sfuA1 GLN 54 HB3 0.25 0.10 0.12 -0.04 2.02 2.45 1sfuA1 GLN 54 HG2 0.10 0.00 -0.10 -0.04 2.40 2.37 1sfuA1 GLN 54 HG3 0.09 0.18 0.20 -0.04 2.39 2.82 1sfuA1 GLN 54 HE21 0.09 -0.03 0.01 -0.04 6.97 7.00 1sfuA1 GLN 54 HE22 0.26 0.06 0.01 -0.04 7.69 7.98 1sfuA1 LYS 55 H 0.14 0.34 -0.33 -0.55 8.42 8.01 1sfuA1 LYS 55 HA 0.08 0.03 0.45 -0.75 4.32 4.12 1sfuA1 LYS 55 HB2 0.10 0.23 0.19 -0.04 1.87 2.35 1sfuA1 LYS 55 HB3 0.06 -0.06 0.09 -0.04 1.79 1.84 1sfuA1 LYS 55 HG2 0.09 -0.05 0.07 -0.04 1.46 1.53 1sfuA1 LYS 55 HG3 0.14 0.26 0.16 -0.04 1.46 1.98 1sfuA1 LYS 55 HD2 0.08 -0.03 0.05 -0.04 1.69 1.75 1sfuA1 LYS 55 HD3 0.06 -0.03 0.04 -0.04 1.68 1.71 1sfuA1 LYS 55 HE2 0.07 -0.01 0.01 -0.04 2.99 3.02 1sfuA1 LYS 55 HE3 0.11 0.01 -0.04 -0.04 2.99 3.03 1sfuA1 GLU 56 H 0.11 0.25 -0.50 -0.55 8.60 7.91 1sfuA1 GLU 56 HA 0.06 0.14 0.70 -0.75 4.29 4.43 1sfuA1 GLU 56 HB2 0.13 0.02 0.12 -0.04 2.09 2.32 1sfuA1 GLU 56 HB3 0.09 -0.03 0.16 -0.04 1.99 2.17 1sfuA1 GLU 56 HG2 0.07 -0.00 -0.05 -0.04 2.34 2.32 1sfuA1 GLU 56 HG3 0.13 0.17 -0.00 -0.04 2.34 2.59 1sfuA1 ASP 57 H 0.06 0.46 -0.49 -0.55 8.40 7.88 1sfuA1 ASP 57 HA 0.02 0.13 0.35 -0.75 4.63 4.38 1sfuA1 ASP 57 HB2 0.01 0.19 0.00 -0.04 2.71 2.87 1sfuA1 ASP 57 HB3 -0.02 -0.10 0.17 -0.04 2.70 2.71 1sfuA1 THR 58 H 0.04 0.28 -0.26 -0.55 8.28 7.80 1sfuA1 THR 58 HA 0.01 0.11 0.56 -0.75 4.39 4.31 1sfuA1 THR 58 HB -0.00 -0.03 0.01 -0.04 4.32 4.25 1sfuA1 THR 58 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.11 1sfuA1 VAL 59 H 0.07 0.18 -0.12 -0.55 8.24 7.82 1sfuA1 VAL 59 HA 0.10 0.31 0.94 -0.75 4.13 4.73 1sfuA1 VAL 59 HB 0.07 -0.03 -0.25 -0.04 2.12 1.86 1sfuA1 VAL 59 HG13 0.21 -0.04 -0.32 -0.04 0.97 0.77 1sfuA1 VAL 59 HG23 0.34 0.01 -0.20 -0.04 0.95 1.05 1sfuA1 LYS 60 H 0.18 0.75 0.25 -0.55 8.42 9.05 1sfuA1 LYS 60 HA 0.01 0.12 0.89 -0.75 4.32 4.59 1sfuA1 LYS 60 HB2 -0.06 0.03 -0.11 -0.04 1.87 1.69 1sfuA1 LYS 60 HB3 0.02 0.03 -0.02 -0.04 1.79 1.78 1sfuA1 LYS 60 HG2 -0.13 -0.03 -0.08 -0.04 1.46 1.18 1sfuA1 LYS 60 HG3 -0.11 -0.00 -0.39 -0.04 1.46 0.91 1sfuA1 LYS 60 HD2 -0.08 -0.09 0.13 -0.04 1.69 1.61 1sfuA1 LYS 60 HD3 -0.08 -0.02 0.02 -0.04 1.68 1.57 1sfuA1 LYS 60 HE2 -0.11 -0.07 -0.02 -0.04 2.99 2.75 1sfuA1 LYS 60 HE3 -0.13 0.27 -0.01 -0.04 2.99 3.08 1sfuA1 MET 61 H -0.21 0.16 0.15 -0.55 8.47 8.02 1sfuA1 MET 61 HA -0.81 0.32 0.95 -0.75 4.52 4.23 1sfuA1 MET 61 HB2 -2.04 -0.03 -0.04 -0.04 2.15 -0.00 1sfuA1 MET 61 HB3 -0.55 -0.00 0.07 -0.04 2.03 1.50 1sfuA1 MET 61 HG2 -1.51 0.03 -0.09 -0.04 2.63 1.02 1sfuA1 MET 61 HG3 -1.16 -0.05 -0.10 -0.04 2.56 1.20 1sfuA1 MET 61 HE3 0.03 0.00 -0.07 -0.04 2.10 2.02 1sfuA1 VAL 62 H -0.40 0.57 0.33 -0.55 8.24 8.19 1sfuA1 VAL 62 HA -0.16 0.23 0.89 -0.75 4.13 4.34 1sfuA1 VAL 62 HB -0.01 -0.05 0.20 -0.04 2.12 2.23 1sfuA1 VAL 62 HG13 -0.09 -0.01 -0.16 -0.04 0.97 0.67 1sfuA1 VAL 62 HG23 -0.18 0.02 -0.15 -0.04 0.95 0.59 1sfuA1 PRO 63 HA -0.08 0.04 0.41 -0.51 4.44 4.30 1sfuA1 PRO 63 HB2 -0.04 0.03 0.20 -0.04 2.28 2.43 1sfuA1 PRO 63 HB3 -0.04 0.00 0.12 -0.04 2.02 2.05 1sfuA1 PRO 63 HG2 -0.06 0.03 0.06 -0.04 2.03 2.02 1sfuA1 PRO 63 HG3 -0.05 0.04 0.09 -0.04 2.03 2.06 1sfuA1 PRO 63 HD2 -0.11 0.12 0.22 -0.04 3.68 3.88 1sfuA1 PRO 63 HD3 -0.11 0.16 0.08 -0.04 3.65 3.73 1sfuA1 SER 64 H -0.10 0.43 0.53 -0.55 8.46 8.77 1sfuA1 SER 64 HA -0.04 0.12 0.63 -0.75 4.49 4.44 1sfuA1 SER 64 HB2 -0.09 -0.04 0.02 -0.04 3.95 3.80 1sfuA1 SER 64 HB3 -0.07 0.29 0.05 -0.04 3.93 4.16 1sfuA1 ASN 65 H -0.01 0.17 0.03 -0.55 8.53 8.17 1sfuA1 ASN 65 HA 0.02 0.12 0.92 -0.75 4.76 5.06 1sfuA1 ASN 65 HB2 0.01 -0.01 0.16 -0.04 2.88 2.99 1sfuA1 ASN 65 HB3 0.02 -0.01 0.06 -0.04 2.79 2.82 1sfuA1 ASN 65 HD21 -0.00 0.02 -0.10 -0.04 7.03 6.91 1sfuA1 ASN 65 HD22 -0.00 -0.02 -0.07 -0.04 7.74 7.61 1sfuA1 PRO 66 HA 0.04 0.16 0.33 -0.51 4.44 4.46 1sfuA1 PRO 66 HB2 0.11 0.02 0.11 -0.04 2.28 2.49 1sfuA1 PRO 66 HB3 0.07 -0.01 0.10 -0.04 2.02 2.14 1sfuA1 PRO 66 HG2 0.08 0.08 -0.07 -0.04 2.03 2.08 1sfuA1 PRO 66 HG3 0.07 -0.08 0.07 -0.04 2.03 2.05 1sfuA1 PRO 66 HD2 0.05 0.11 0.31 -0.04 3.68 4.10 1sfuA1 PRO 66 HD3 0.04 0.08 0.16 -0.04 3.65 3.89 1sfuA1 PRO 67 HA -0.12 0.04 0.62 -0.51 4.44 4.48 1sfuA1 PRO 67 HB2 0.04 -0.08 0.00 -0.04 2.28 2.20 1sfuA1 PRO 67 HB3 -0.31 0.03 -0.03 -0.04 2.02 1.67 1sfuA1 PRO 67 HG2 0.19 -0.01 0.05 -0.04 2.03 2.23 1sfuA1 PRO 67 HG3 0.03 0.13 0.07 -0.04 2.03 2.21 1sfuA1 PRO 67 HD2 0.18 -0.02 0.19 -0.04 3.68 3.98 1sfuA1 PRO 67 HD3 0.08 0.13 0.20 -0.04 3.65 4.02 1sfuA1 LYS 68 H -0.23 0.42 0.42 -0.55 8.42 8.46 1sfuA1 LYS 68 HA -0.00 0.21 0.91 -0.75 4.32 4.69 1sfuA1 LYS 68 HB2 -0.18 -0.03 0.18 -0.04 1.87 1.79 1sfuA1 LYS 68 HB3 -0.60 0.03 0.03 -0.04 1.79 1.21 1sfuA1 LYS 68 HG2 -0.23 -0.00 -0.07 -0.04 1.46 1.11 1sfuA1 LYS 68 HG3 -0.16 0.07 -0.09 -0.04 1.46 1.24 1sfuA1 LYS 68 HD2 -0.30 -0.02 -0.00 -0.04 1.69 1.33 1sfuA1 LYS 68 HD3 -1.24 0.02 -0.04 -0.04 1.68 0.37 1sfuA1 LYS 68 HE2 -0.10 -0.01 -0.05 -0.04 2.99 2.78 1sfuA1 LYS 68 HE3 -0.10 0.02 -0.06 -0.04 2.99 2.81 1sfuA1 TRP 69 H 0.19 0.71 0.35 -0.55 7.97 8.68 1sfuA1 TRP 69 HA 0.06 0.31 1.09 -0.75 4.62 5.33 1sfuA1 TRP 69 HB2 -0.06 -0.07 -0.02 -0.04 3.23 3.04 1sfuA1 TRP 69 HB3 -0.05 0.05 -0.12 -0.04 3.23 3.07 1sfuA1 TRP 69 HD1 -0.04 0.06 -0.11 -0.04 7.22 7.08 1sfuA1 TRP 69 HE1 -0.06 -0.05 -0.12 -0.04 10.20 9.93 1sfuA1 TRP 69 HE3 -0.10 0.05 -0.28 -0.04 7.59 7.21 1sfuA1 TRP 69 HZ2 -0.71 -0.02 -0.10 -0.04 7.44 6.57 1sfuA1 TRP 69 HZ3 -0.25 0.10 -0.23 -0.04 7.13 6.71 1sfuA1 TRP 69 HH2 -1.80 -0.00 -0.21 -0.04 7.19 5.14 1sfuA1 PHE 70 H 0.38 0.74 0.34 -0.55 8.34 9.25 1sfuA1 PHE 70 HA 0.13 0.23 1.00 -0.75 4.62 5.22 1sfuA1 PHE 70 HB2 0.02 -0.08 0.05 -0.04 3.15 3.10 1sfuA1 PHE 70 HB3 0.07 0.21 0.05 -0.04 3.06 3.35 1sfuA1 PHE 70 HD2 0.01 0.19 -0.08 -0.04 7.28 7.36 1sfuA1 PHE 70 HE2 -0.04 -0.01 -0.13 -0.04 7.38 7.16 1sfuA1 PHE 70 HZ -0.21 -0.04 -0.09 -0.04 7.32 6.94 1sfuA1 LYS 71 H 0.18 0.26 0.13 -0.55 8.42 8.44 1sfuA1 LYS 71 HA 0.08 0.08 0.57 -0.75 4.32 4.30 1sfuA1 LYS 71 HB2 0.06 0.17 0.04 -0.04 1.87 2.09 1sfuA1 LYS 71 HB3 0.09 -0.03 -0.04 -0.04 1.79 1.78 1sfuA1 LYS 71 HG2 0.05 0.13 -0.20 -0.04 1.46 1.40 1sfuA1 LYS 71 HG3 0.03 -0.06 0.02 -0.04 1.46 1.41 1sfuA1 LYS 71 HD2 0.03 -0.06 0.05 -0.04 1.69 1.66 1sfuA1 LYS 71 HD3 0.02 0.08 0.08 -0.04 1.68 1.82 1sfuA1 LYS 71 HE2 0.06 -0.08 -0.24 -0.04 2.99 2.69 1sfuA1 LYS 71 HE3 0.06 -0.07 -0.09 -0.04 2.99 2.85 1sfuA1 ASN 72 H 0.02 0.70 0.20 -0.55 8.53 8.91 1sfuA1 ASN 72 HA -0.15 -0.03 0.31 -0.75 4.76 4.13 1sfuA1 ASN 72 HB2 -0.04 0.21 -0.03 -0.04 2.88 2.97 1sfuA1 ASN 72 HB3 -0.04 -0.09 0.16 -0.04 2.79 2.78 1sfuA1 ASN 72 HD21 -0.17 -0.12 0.03 -0.04 7.03 6.73 1sfuA1 ASN 72 HD22 -0.10 0.21 0.04 -0.04 7.74 7.85 1sfuA1 TYR 73 H -0.39 0.12 0.18 -0.55 8.29 7.65 1sfuA1 TYR 73 HA 0.04 0.16 0.37 -0.75 4.56 4.38 1sfuA1 TYR 73 HB2 0.01 -0.02 0.10 -0.04 3.06 3.11 1sfuA1 TYR 73 HB3 0.02 0.09 0.13 -0.04 2.98 3.18 1sfuA1 TYR 73 HD2 -0.02 0.06 -0.20 -0.04 7.15 6.95 1sfuA1 TYR 73 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 1sfuA1 ASN 74 H -0.09 0.07 -0.44 -0.55 8.53 7.52 1sfuA1 ASN 74 HA 0.17 0.06 0.43 -0.75 4.76 4.67 1sfuA1 ASN 74 HB2 -0.01 0.06 -0.04 -0.04 2.88 2.85 1sfuA1 ASN 74 HB3 0.04 0.00 0.06 -0.04 2.79 2.85 1sfuA1 ASN 74 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.95 1sfuA1 ASN 74 HD22 -0.07 0.07 -0.00 -0.04 7.74 7.70 1sfuA1 CYS 75 H 0.05 0.52 -0.51 -0.55 8.50 8.01 1sfuA1 CYS 75 HA 0.03 0.08 0.39 -0.75 4.58 4.33 1sfuA1 CYS 75 HB2 0.04 0.17 0.06 -0.04 2.97 3.19 1sfuA1 CYS 75 HB3 0.03 -0.02 0.06 -0.04 2.97 2.99