============================================================================= 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 -3.670 -4.244 64.045 -99.200 -91.000 PHE 28 1.000 -15.041 -23.053 65.748 -99.200 -91.000 HIS 29 0.900 -15.053 -15.691 70.973 -99.200 -91.000 HIS 30 0.900 -18.975 -13.417 65.979 -99.200 -91.000 PHE 44 1.000 -4.405 -13.246 68.604 -99.200 -91.000 HIS 47 0.900 -14.420 -12.343 77.020 -99.200 -91.000 TYR 58 0.840 -2.791 -9.750 51.613 -99.200 -91.000 HIS 63 0.900 5.110 -12.471 64.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1utfA1 THR 5 HA 0.03 -0.04 0.17 -0.75 4.39 3.79 1utfA1 THR 5 HB 0.01 0.01 0.14 -0.04 4.32 4.44 1utfA1 THR 5 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 1utfA1 ASN 6 H 0.03 0.19 0.06 -0.55 8.53 8.27 1utfA1 ASN 6 HA 0.05 0.23 0.85 -0.75 4.76 5.14 1utfA1 ASN 6 HB2 0.03 -0.01 0.05 -0.04 2.88 2.91 1utfA1 ASN 6 HB3 0.03 -0.03 0.13 -0.04 2.79 2.88 1utfA1 ASN 6 HD21 0.05 -0.04 0.02 -0.04 7.03 7.02 1utfA1 ASN 6 HD22 0.06 0.07 0.06 -0.04 7.74 7.90 1utfA1 SER 7 H 0.07 0.11 -0.22 -0.55 8.46 7.87 1utfA1 SER 7 HA 0.07 0.06 0.61 -0.75 4.49 4.47 1utfA1 SER 7 HB2 0.11 -0.07 0.10 -0.04 3.95 4.05 1utfA1 SER 7 HB3 0.08 -0.07 0.06 -0.04 3.93 3.96 1utfA1 ASP 8 H 0.11 0.05 0.16 -0.55 8.40 8.17 1utfA1 ASP 8 HA 0.04 0.14 0.44 -0.75 4.63 4.49 1utfA1 ASP 8 HB2 0.04 -0.01 0.17 -0.04 2.71 2.87 1utfA1 ASP 8 HB3 0.08 0.01 -0.01 -0.04 2.70 2.74 1utfA1 PHE 9 H -0.44 0.18 0.24 -0.55 8.34 7.76 1utfA1 PHE 9 HA -0.17 0.23 0.97 -0.75 4.62 4.90 1utfA1 PHE 9 HB2 -0.08 -0.03 -0.25 -0.04 3.15 2.75 1utfA1 PHE 9 HB3 -0.05 0.07 -0.28 -0.04 3.06 2.76 1utfA1 PHE 9 HD2 -0.04 0.07 -0.29 -0.04 7.28 6.98 1utfA1 PHE 9 HE2 -0.03 0.00 -0.11 -0.04 7.38 7.21 1utfA1 PHE 9 HZ -0.02 -0.00 -0.08 -0.04 7.32 7.18 1utfA1 VAL 10 H 0.03 0.60 0.33 -0.55 8.24 8.65 1utfA1 VAL 10 HA -0.10 0.24 1.08 -0.75 4.13 4.60 1utfA1 VAL 10 HB -0.07 0.06 0.05 -0.04 2.12 2.12 1utfA1 VAL 10 HG13 -0.15 -0.02 -0.17 -0.04 0.97 0.59 1utfA1 VAL 10 HG23 -0.12 0.03 -0.12 -0.04 0.95 0.70 1utfA1 VAL 11 H -0.01 0.63 0.39 -0.55 8.24 8.71 1utfA1 VAL 11 HA 0.06 0.26 1.07 -0.75 4.13 4.75 1utfA1 VAL 11 HB 0.01 -0.09 0.20 -0.04 2.12 2.20 1utfA1 VAL 11 HG13 0.05 0.00 -0.13 -0.04 0.97 0.85 1utfA1 VAL 11 HG23 0.21 0.00 -0.09 -0.04 0.95 1.02 1utfA1 ILE 12 H 0.01 0.73 0.37 -0.55 8.25 8.80 1utfA1 ILE 12 HA -0.03 0.30 1.05 -0.75 4.18 4.75 1utfA1 ILE 12 HB -0.01 -0.05 0.05 -0.04 1.89 1.83 1utfA1 ILE 12 HG12 -0.04 -0.02 -0.20 -0.04 1.49 1.19 1utfA1 ILE 12 HG13 -0.04 0.07 -0.80 -0.04 1.21 0.40 1utfA1 ILE 12 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 1utfA1 ILE 12 HD13 -0.04 0.01 -0.23 -0.04 0.88 0.58 1utfA1 LYS 13 H 0.05 0.68 0.30 -0.55 8.42 8.90 1utfA1 LYS 13 HA 0.04 0.33 1.01 -0.75 4.32 4.95 1utfA1 LYS 13 HB2 0.13 -0.02 0.00 -0.04 1.87 1.93 1utfA1 LYS 13 HB3 0.18 -0.11 0.16 -0.04 1.79 1.98 1utfA1 LYS 13 HG2 0.05 0.07 -0.25 -0.04 1.46 1.29 1utfA1 LYS 13 HG3 0.04 0.15 -0.13 -0.04 1.46 1.49 1utfA1 LYS 13 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.66 1utfA1 LYS 13 HD3 0.07 -0.07 -0.04 -0.04 1.68 1.59 1utfA1 LYS 13 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1utfA1 LYS 13 HE3 0.01 0.08 0.03 -0.04 2.99 3.06 1utfA1 ALA 14 H 0.02 0.60 0.13 -0.55 8.40 8.61 1utfA1 ALA 14 HA 0.02 0.09 0.62 -0.75 4.34 4.33 1utfA1 ALA 14 HB3 0.01 0.07 -0.09 -0.04 1.41 1.35 1utfA1 LEU 15 H 0.02 0.71 0.38 -0.55 8.37 8.94 1utfA1 LEU 15 HA 0.01 0.12 0.69 -0.75 4.35 4.42 1utfA1 LEU 15 HB2 0.03 -0.01 -0.18 -0.04 1.64 1.44 1utfA1 LEU 15 HB3 0.02 -0.01 0.08 -0.04 1.64 1.69 1utfA1 LEU 15 HG 0.07 0.03 -0.14 -0.04 1.64 1.56 1utfA1 LEU 15 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.78 1utfA1 LEU 15 HD23 0.01 0.02 -0.11 -0.04 0.89 0.78 1utfA1 GLU 16 H 0.01 0.27 0.11 -0.55 8.60 8.44 1utfA1 GLU 16 HA 0.00 0.10 0.40 -0.75 4.29 4.04 1utfA1 GLU 16 HB2 0.00 -0.01 0.21 -0.04 2.09 2.25 1utfA1 GLU 16 HB3 0.01 0.08 -0.06 -0.04 1.99 1.98 1utfA1 GLU 16 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 1utfA1 GLU 16 HG3 0.00 0.38 -0.27 -0.04 2.34 2.41 1utfA1 ASP 17 H 0.00 0.14 0.16 -0.55 8.40 8.16 1utfA1 ASP 17 HA -0.00 -0.06 0.75 -0.75 4.63 4.56 1utfA1 ASP 17 HB2 -0.00 0.04 0.16 -0.04 2.71 2.87 1utfA1 ASP 17 HB3 -0.00 0.07 0.11 -0.04 2.70 2.83 1utfA1 GLY 18 H -0.00 0.13 0.20 -0.55 8.43 8.21 1utfA1 GLY 18 HA2 -0.01 0.01 0.25 -0.51 4.01 3.74 1utfA1 GLY 18 HA3 -0.01 0.03 0.27 -0.51 4.01 3.79 1utfA1 VAL 19 H -0.01 0.33 0.00 -0.55 8.24 8.02 1utfA1 VAL 19 HA -0.01 0.16 0.68 -0.75 4.13 4.20 1utfA1 VAL 19 HB -0.01 0.03 0.07 -0.04 2.12 2.17 1utfA1 VAL 19 HG13 -0.01 -0.00 -0.37 -0.04 0.97 0.55 1utfA1 VAL 19 HG23 0.00 -0.02 -0.18 -0.04 0.95 0.71 1utfA1 ASN 20 H -0.03 0.67 0.30 -0.55 8.53 8.93 1utfA1 ASN 20 HA -0.07 0.26 0.86 -0.75 4.76 5.06 1utfA1 ASN 20 HB2 -0.06 -0.02 0.09 -0.04 2.88 2.85 1utfA1 ASN 20 HB3 -0.12 -0.04 -0.15 -0.04 2.79 2.44 1utfA1 ASN 20 HD21 -0.03 -0.03 -0.16 -0.04 7.03 6.77 1utfA1 ASN 20 HD22 -0.03 0.08 -0.15 -0.04 7.74 7.60 1utfA1 VAL 21 H -0.08 0.63 0.19 -0.55 8.24 8.43 1utfA1 VAL 21 HA -0.08 0.19 0.90 -0.75 4.13 4.39 1utfA1 VAL 21 HB -0.04 -0.03 0.12 -0.04 2.12 2.14 1utfA1 VAL 21 HG13 -0.05 -0.00 -0.21 -0.04 0.97 0.67 1utfA1 VAL 21 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.68 1utfA1 ILE 22 H -0.14 0.70 0.28 -0.55 8.25 8.53 1utfA1 ILE 22 HA -0.31 0.22 0.87 -0.75 4.18 4.20 1utfA1 ILE 22 HB -0.38 -0.05 0.13 -0.04 1.89 1.55 1utfA1 ILE 22 HG12 -0.44 -0.03 -0.18 -0.04 1.49 0.80 1utfA1 ILE 22 HG13 -0.26 0.04 -0.29 -0.04 1.21 0.66 1utfA1 ILE 22 HG23 -1.38 0.01 -0.20 -0.04 0.93 -0.67 1utfA1 ILE 22 HD13 -0.51 -0.01 -0.12 -0.04 0.88 0.20 1utfA1 GLY 23 H -0.27 0.50 0.38 -0.55 8.43 8.49 1utfA1 GLY 23 HA2 -0.05 0.19 0.88 -0.51 4.01 4.52 1utfA1 GLY 23 HA3 -0.28 -0.02 0.39 -0.51 4.01 3.59 1utfA1 LEU 24 H 0.07 0.68 0.37 -0.55 8.37 8.95 1utfA1 LEU 24 HA 0.16 0.22 0.98 -0.75 4.35 4.95 1utfA1 LEU 24 HB2 0.12 -0.05 0.07 -0.04 1.64 1.74 1utfA1 LEU 24 HB3 0.14 0.08 -0.06 -0.04 1.64 1.76 1utfA1 LEU 24 HG 0.27 0.02 -0.22 -0.04 1.64 1.67 1utfA1 LEU 24 HD13 0.04 -0.01 -0.37 -0.04 0.93 0.55 1utfA1 LEU 24 HD23 0.12 -0.01 -0.17 -0.04 0.89 0.79 1utfA1 THR 25 H 0.22 0.52 0.27 -0.55 8.28 8.74 1utfA1 THR 25 HA 0.28 0.27 0.57 -0.75 4.39 4.76 1utfA1 THR 25 HB 0.12 0.15 0.04 -0.04 4.32 4.59 1utfA1 THR 25 HG23 0.22 0.02 -0.08 -0.04 1.22 1.33 1utfA1 ARG 26 H 0.09 0.39 0.11 -0.55 8.46 8.49 1utfA1 ARG 26 HA 0.04 0.04 0.65 -0.75 4.34 4.32 1utfA1 ARG 26 HB2 0.03 -0.08 -0.18 -0.04 1.90 1.63 1utfA1 ARG 26 HB3 -0.03 0.15 0.09 -0.04 1.80 1.97 1utfA1 ARG 26 HG2 -0.02 -0.04 -0.09 -0.04 1.67 1.47 1utfA1 ARG 26 HG3 -0.01 -0.06 0.06 -0.04 1.67 1.62 1utfA1 ARG 26 HD2 -0.06 0.07 0.06 -0.04 3.22 3.25 1utfA1 ARG 26 HD3 -0.03 -0.08 -0.00 -0.04 3.22 3.06 1utfA1 GLY 27 H 0.01 0.13 0.15 -0.55 8.43 8.17 1utfA1 GLY 27 HA2 -0.00 -0.02 0.24 -0.51 4.01 3.72 1utfA1 GLY 27 HA3 0.01 0.15 0.81 -0.51 4.01 4.47 1utfA1 ALA 28 H 0.01 0.10 0.15 -0.55 8.40 8.11 1utfA1 ALA 28 HA 0.01 0.09 0.47 -0.75 4.34 4.15 1utfA1 ALA 28 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1utfA1 ASP 29 H 0.02 0.03 -0.22 -0.55 8.40 7.69 1utfA1 ASP 29 HA 0.02 0.13 0.75 -0.75 4.63 4.77 1utfA1 ASP 29 HB2 0.02 -0.05 -0.00 -0.04 2.71 2.63 1utfA1 ASP 29 HB3 0.04 0.03 -0.08 -0.04 2.70 2.65 1utfA1 THR 30 H 0.02 0.15 0.03 -0.55 8.28 7.94 1utfA1 THR 30 HA 0.07 0.30 0.90 -0.75 4.39 4.90 1utfA1 THR 30 HB 0.03 -0.05 0.16 -0.04 4.32 4.41 1utfA1 THR 30 HG23 0.07 0.00 -0.11 -0.04 1.22 1.15 1utfA1 ARG 31 H 0.10 0.23 0.08 -0.55 8.46 8.32 1utfA1 ARG 31 HA -0.02 0.16 0.78 -0.75 4.34 4.51 1utfA1 ARG 31 HB2 0.01 0.00 0.10 -0.04 1.90 1.98 1utfA1 ARG 31 HB3 0.02 -0.02 -0.15 -0.04 1.80 1.61 1utfA1 ARG 31 HG2 0.11 -0.09 -0.14 -0.04 1.67 1.51 1utfA1 ARG 31 HG3 0.12 0.27 -0.25 -0.04 1.67 1.77 1utfA1 ARG 31 HD2 0.05 0.01 -0.05 -0.04 3.22 3.19 1utfA1 ARG 31 HD3 0.05 -0.05 -0.11 -0.04 3.22 3.07 1utfA1 PHE 32 H 0.03 0.13 0.14 -0.55 8.34 8.08 1utfA1 PHE 32 HA -0.03 0.21 0.71 -0.75 4.62 4.76 1utfA1 PHE 32 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.16 1utfA1 PHE 32 HB3 -0.05 0.00 -0.13 -0.04 3.06 2.84 1utfA1 PHE 32 HD2 -0.02 0.00 -0.17 -0.04 7.28 7.05 1utfA1 PHE 32 HE2 -0.01 0.01 -0.10 -0.04 7.38 7.23 1utfA1 PHE 32 HZ -0.01 0.01 -0.08 -0.04 7.32 7.19 1utfA1 HIS 33 H -0.18 0.50 0.31 -0.55 8.41 8.50 1utfA1 HIS 33 HA 0.12 0.23 0.88 -0.75 4.63 5.10 1utfA1 HIS 33 HB2 0.08 -0.02 0.09 -0.04 3.26 3.37 1utfA1 HIS 33 HB3 0.11 0.01 -0.00 -0.04 3.20 3.27 1utfA1 HIS 33 HD2 0.12 0.02 -0.35 -0.04 6.97 6.71 1utfA1 HIS 33 HE1 0.05 -0.02 -0.10 -0.04 7.75 7.64 1utfA1 HIS 34 H -0.39 0.26 0.28 -0.55 8.41 8.01 1utfA1 HIS 34 HA -0.01 0.15 0.57 -0.75 4.63 4.59 1utfA1 HIS 34 HB2 0.13 0.13 -0.11 -0.04 3.26 3.38 1utfA1 HIS 34 HB3 -0.04 -0.07 0.01 -0.04 3.20 3.05 1utfA1 HIS 34 HD2 -0.04 -0.03 -0.19 -0.04 6.97 6.66 1utfA1 HIS 34 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 1utfA1 SER 35 H -0.58 0.26 0.08 -0.55 8.46 7.67 1utfA1 SER 35 HA -0.32 0.21 0.84 -0.75 4.49 4.47 1utfA1 SER 35 HB2 -0.26 0.00 -0.08 -0.04 3.95 3.57 1utfA1 SER 35 HB3 -0.21 -0.00 0.10 -0.04 3.93 3.78 1utfA1 GLU 36 H -0.15 0.76 0.20 -0.55 8.60 8.87 1utfA1 GLU 36 HA -0.08 0.11 0.84 -0.75 4.29 4.40 1utfA1 GLU 36 HB2 0.22 -0.01 0.04 -0.04 2.09 2.29 1utfA1 GLU 36 HB3 0.02 -0.02 0.14 -0.04 1.99 2.09 1utfA1 GLU 36 HG2 0.05 -0.03 -0.10 -0.04 2.34 2.23 1utfA1 GLU 36 HG3 0.02 0.06 -0.40 -0.04 2.34 1.99 1utfA1 LYS 37 H -0.05 0.17 0.17 -0.55 8.42 8.15 1utfA1 LYS 37 HA -0.04 0.35 0.71 -0.75 4.32 4.59 1utfA1 LYS 37 HB2 -0.03 -0.03 0.14 -0.04 1.87 1.91 1utfA1 LYS 37 HB3 -0.02 -0.04 -0.08 -0.04 1.79 1.61 1utfA1 LYS 37 HG2 -0.03 -0.01 -0.07 -0.04 1.46 1.31 1utfA1 LYS 37 HG3 -0.06 0.04 -0.17 -0.04 1.46 1.23 1utfA1 LYS 37 HD2 -0.09 0.10 0.01 -0.04 1.69 1.66 1utfA1 LYS 37 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.59 1utfA1 LYS 37 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1utfA1 LYS 37 HE3 -0.04 0.00 -0.07 -0.04 2.99 2.85 1utfA1 LEU 38 H -0.02 0.71 0.25 -0.55 8.37 8.77 1utfA1 LEU 38 HA -0.00 0.12 0.88 -0.75 4.35 4.59 1utfA1 LEU 38 HB2 -0.01 -0.06 0.01 -0.04 1.64 1.54 1utfA1 LEU 38 HB3 0.00 0.06 -0.05 -0.04 1.64 1.61 1utfA1 LEU 38 HG -0.01 0.07 -0.32 -0.04 1.64 1.34 1utfA1 LEU 38 HD13 -0.01 0.00 -0.22 -0.04 0.93 0.67 1utfA1 LEU 38 HD23 0.00 0.03 -0.28 -0.04 0.89 0.60 1utfA1 ASP 39 H -0.00 0.17 0.14 -0.55 8.40 8.16 1utfA1 ASP 39 HA -0.00 -0.03 0.99 -0.75 4.63 4.84 1utfA1 ASP 39 HB2 -0.00 0.06 0.11 -0.04 2.71 2.84 1utfA1 ASP 39 HB3 -0.00 0.02 0.12 -0.04 2.70 2.80 1utfA1 LYS 40 H 0.00 0.02 -0.04 -0.55 8.42 7.85 1utfA1 LYS 40 HA 0.01 0.08 -0.12 -0.75 4.32 3.53 1utfA1 LYS 40 HB2 0.00 -0.17 -0.19 -0.04 1.87 1.47 1utfA1 LYS 40 HB3 0.00 0.01 0.00 -0.04 1.79 1.76 1utfA1 LYS 40 HG2 0.00 0.07 -0.23 -0.04 1.46 1.26 1utfA1 LYS 40 HG3 0.01 -0.04 -0.52 -0.04 1.46 0.86 1utfA1 LYS 40 HD2 0.00 0.05 -0.07 -0.04 1.69 1.63 1utfA1 LYS 40 HD3 0.00 -0.07 -0.05 -0.04 1.68 1.52 1utfA1 LYS 40 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1utfA1 LYS 40 HE3 -0.00 -0.00 -0.07 -0.04 2.99 2.88 1utfA1 GLY 41 H 0.01 0.71 0.18 -0.55 8.43 8.79 1utfA1 GLY 41 HA2 0.01 0.01 0.39 -0.51 4.01 3.91 1utfA1 GLY 41 HA3 0.00 0.08 0.58 -0.51 4.01 4.16 1utfA1 GLU 42 H 0.01 0.40 -0.41 -0.55 8.60 8.05 1utfA1 GLU 42 HA 0.01 0.05 0.60 -0.75 4.29 4.19 1utfA1 GLU 42 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 1utfA1 GLU 42 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 1utfA1 GLU 42 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 1utfA1 GLU 42 HG3 0.00 0.09 -0.08 -0.04 2.34 2.32 1utfA1 VAL 43 H 0.00 0.17 0.24 -0.55 8.24 8.11 1utfA1 VAL 43 HA 0.02 0.34 1.19 -0.75 4.13 4.92 1utfA1 VAL 43 HB 0.01 -0.05 0.12 -0.04 2.12 2.16 1utfA1 VAL 43 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 1utfA1 VAL 43 HG23 0.03 0.03 -0.08 -0.04 0.95 0.89 1utfA1 LEU 44 H 0.00 0.73 0.37 -0.55 8.37 8.92 1utfA1 LEU 44 HA -0.01 0.14 0.87 -0.75 4.35 4.59 1utfA1 LEU 44 HB2 -0.00 0.01 -0.12 -0.04 1.64 1.48 1utfA1 LEU 44 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.63 1utfA1 LEU 44 HG -0.02 0.01 -0.26 -0.04 1.64 1.33 1utfA1 LEU 44 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.88 1utfA1 LEU 44 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 1utfA1 ILE 45 H -0.04 0.26 0.12 -0.55 8.25 8.04 1utfA1 ILE 45 HA 0.02 0.32 1.04 -0.75 4.18 4.80 1utfA1 ILE 45 HB -0.12 -0.01 0.15 -0.04 1.89 1.87 1utfA1 ILE 45 HG12 -0.04 0.01 -0.09 -0.04 1.49 1.33 1utfA1 ILE 45 HG13 -0.02 -0.06 -0.58 -0.04 1.21 0.51 1utfA1 ILE 45 HG23 -0.27 0.00 -0.12 -0.04 0.93 0.49 1utfA1 ILE 45 HD13 -0.06 0.01 -0.07 -0.04 0.88 0.72 1utfA1 ALA 46 H 0.03 0.64 0.28 -0.55 8.40 8.81 1utfA1 ALA 46 HA -0.04 0.14 0.96 -0.75 4.34 4.65 1utfA1 ALA 46 HB3 -0.05 0.01 -0.12 -0.04 1.41 1.20 1utfA1 GLN 47 H -0.03 0.11 0.14 -0.55 8.47 8.15 1utfA1 GLN 47 HA 0.00 0.16 0.79 -0.75 4.36 4.55 1utfA1 GLN 47 HB2 0.02 -0.13 -0.03 -0.04 2.15 1.98 1utfA1 GLN 47 HB3 0.07 0.27 0.01 -0.04 2.02 2.34 1utfA1 GLN 47 HG2 0.12 0.06 -0.15 -0.04 2.40 2.39 1utfA1 GLN 47 HG3 0.00 -0.11 -0.04 -0.04 2.39 2.20 1utfA1 GLN 47 HE21 0.05 0.44 0.03 -0.04 6.97 7.44 1utfA1 GLN 47 HE22 0.10 0.19 -0.04 -0.04 7.69 7.90 1utfA1 PHE 48 H -0.01 0.53 0.22 -0.55 8.34 8.53 1utfA1 PHE 48 HA 0.05 0.15 0.74 -0.75 4.62 4.80 1utfA1 PHE 48 HB2 0.03 -0.05 0.12 -0.04 3.15 3.20 1utfA1 PHE 48 HB3 0.03 0.07 0.09 -0.04 3.06 3.20 1utfA1 PHE 48 HD2 0.02 0.05 -0.16 -0.04 7.28 7.15 1utfA1 PHE 48 HE2 0.01 -0.12 -0.30 -0.04 7.38 6.93 1utfA1 PHE 48 HZ 0.01 -0.04 -0.11 -0.04 7.32 7.14 1utfA1 THR 49 H 0.22 0.64 0.26 -0.55 8.28 8.85 1utfA1 THR 49 HA 0.09 0.21 0.81 -0.75 4.39 4.75 1utfA1 THR 49 HB 0.09 -0.09 0.13 -0.04 4.32 4.41 1utfA1 THR 49 HG23 0.07 0.08 -0.33 -0.04 1.22 0.99 1utfA1 GLU 50 H 0.03 0.18 0.13 -0.55 8.60 8.40 1utfA1 GLU 50 HA -0.07 0.11 0.46 -0.75 4.29 4.03 1utfA1 GLU 50 HB2 -0.05 0.04 0.14 -0.04 2.09 2.17 1utfA1 GLU 50 HB3 -0.07 -0.04 0.13 -0.04 1.99 1.97 1utfA1 GLU 50 HG2 -0.67 0.02 -0.21 -0.04 2.34 1.43 1utfA1 GLU 50 HG3 -0.19 0.01 0.05 -0.04 2.34 2.17 1utfA1 HIS 51 H 0.07 0.01 -0.22 -0.55 8.41 7.73 1utfA1 HIS 51 HA -0.04 0.22 0.70 -0.75 4.63 4.75 1utfA1 HIS 51 HB2 -0.18 -0.01 0.02 -0.04 3.26 3.05 1utfA1 HIS 51 HB3 -0.38 0.02 0.04 -0.04 3.20 2.84 1utfA1 HIS 51 HD2 -0.08 0.03 -0.00 -0.04 6.97 6.87 1utfA1 HIS 51 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.67 1utfA1 THR 52 H 0.13 0.10 -0.24 -0.55 8.28 7.71 1utfA1 THR 52 HA 0.28 0.39 0.86 -0.75 4.39 5.17 1utfA1 THR 52 HB 0.22 -0.04 0.18 -0.04 4.32 4.64 1utfA1 THR 52 HG23 0.22 -0.01 -0.04 -0.04 1.22 1.35 1utfA1 SER 53 H 0.16 0.40 0.11 -0.55 8.46 8.58 1utfA1 SER 53 HA 0.05 0.16 0.93 -0.75 4.49 4.88 1utfA1 SER 53 HB2 -0.06 -0.02 0.13 -0.04 3.95 3.96 1utfA1 SER 53 HB3 0.01 -0.00 0.00 -0.04 3.93 3.90 1utfA1 ALA 54 H 0.21 0.30 0.17 -0.55 8.40 8.53 1utfA1 ALA 54 HA 0.25 0.12 0.42 -0.75 4.34 4.38 1utfA1 ALA 54 HB3 0.08 0.02 -0.01 -0.04 1.41 1.47 1utfA1 ILE 55 H 0.23 0.24 0.10 -0.55 8.25 8.27 1utfA1 ILE 55 HA 0.03 0.32 0.97 -0.75 4.18 4.75 1utfA1 ILE 55 HB 0.02 -0.03 -0.03 -0.04 1.89 1.82 1utfA1 ILE 55 HG12 -0.03 0.03 -0.19 -0.04 1.49 1.26 1utfA1 ILE 55 HG13 0.13 -0.12 -0.61 -0.04 1.21 0.56 1utfA1 ILE 55 HG23 -0.05 -0.01 -0.31 -0.04 0.93 0.52 1utfA1 ILE 55 HD13 -0.46 0.02 -0.26 -0.04 0.88 0.14 1utfA1 LYS 56 H -0.06 0.58 0.29 -0.55 8.42 8.67 1utfA1 LYS 56 HA 0.01 0.18 0.91 -0.75 4.32 4.67 1utfA1 LYS 56 HB2 0.03 0.01 -0.13 -0.04 1.87 1.74 1utfA1 LYS 56 HB3 -0.08 -0.03 0.05 -0.04 1.79 1.69 1utfA1 LYS 56 HG2 -0.01 0.00 -0.31 -0.04 1.46 1.10 1utfA1 LYS 56 HG3 0.03 0.03 -0.03 -0.04 1.46 1.44 1utfA1 LYS 56 HD2 0.12 0.01 -0.09 -0.04 1.69 1.68 1utfA1 LYS 56 HD3 0.12 -0.03 -0.11 -0.04 1.68 1.62 1utfA1 LYS 56 HE2 0.09 -0.01 -0.09 -0.04 2.99 2.93 1utfA1 LYS 56 HE3 0.06 0.02 -0.06 -0.04 2.99 2.98 1utfA1 VAL 57 H -0.01 0.22 0.14 -0.55 8.24 8.04 1utfA1 VAL 57 HA -0.05 0.30 1.09 -0.75 4.13 4.72 1utfA1 VAL 57 HB -0.01 -0.03 0.05 -0.04 2.12 2.09 1utfA1 VAL 57 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.65 1utfA1 VAL 57 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.66 1utfA1 ARG 58 H -0.04 0.71 0.30 -0.55 8.46 8.88 1utfA1 ARG 58 HA -0.00 0.15 0.92 -0.75 4.34 4.66 1utfA1 ARG 58 HB2 -0.03 0.02 0.13 -0.04 1.90 1.97 1utfA1 ARG 58 HB3 -0.01 0.01 -0.03 -0.04 1.80 1.73 1utfA1 ARG 58 HG2 0.01 0.05 -0.02 -0.04 1.67 1.67 1utfA1 ARG 58 HG3 -0.00 -0.03 -0.20 -0.04 1.67 1.40 1utfA1 ARG 58 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 1utfA1 ARG 58 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 1utfA1 GLY 59 H 0.00 0.12 -0.02 -0.55 8.43 7.99 1utfA1 GLY 59 HA2 0.00 -0.05 0.24 -0.51 4.01 3.69 1utfA1 GLY 59 HA3 -0.00 0.23 0.69 -0.51 4.01 4.42 1utfA1 LYS 60 H 0.01 0.15 0.01 -0.55 8.42 8.04 1utfA1 LYS 60 HA 0.02 0.35 0.40 -0.75 4.32 4.33 1utfA1 LYS 60 HB2 0.01 -0.11 0.10 -0.04 1.87 1.82 1utfA1 LYS 60 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1utfA1 LYS 60 HG2 0.03 0.03 -0.10 -0.04 1.46 1.38 1utfA1 LYS 60 HG3 0.02 0.04 0.09 -0.04 1.46 1.57 1utfA1 LYS 60 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1utfA1 LYS 60 HD3 0.01 0.06 -0.05 -0.04 1.68 1.67 1utfA1 LYS 60 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1utfA1 LYS 60 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1utfA1 ALA 61 H 0.03 0.51 0.30 -0.55 8.40 8.70 1utfA1 ALA 61 HA 0.05 0.14 0.87 -0.75 4.34 4.64 1utfA1 ALA 61 HB3 0.01 -0.01 -0.27 -0.04 1.41 1.11 1utfA1 TYR 62 H 0.15 0.67 0.34 -0.55 8.29 8.90 1utfA1 TYR 62 HA 0.00 0.19 1.06 -0.75 4.56 5.05 1utfA1 TYR 62 HB2 0.00 -0.01 0.05 -0.04 3.06 3.06 1utfA1 TYR 62 HB3 0.00 0.01 0.18 -0.04 2.98 3.14 1utfA1 TYR 62 HD2 0.01 -0.02 -0.05 -0.04 7.15 7.05 1utfA1 TYR 62 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.72 1utfA1 ILE 63 H -0.37 0.71 0.47 -0.55 8.25 8.50 1utfA1 ILE 63 HA -0.19 0.35 1.10 -0.75 4.18 4.69 1utfA1 ILE 63 HB -0.11 -0.00 0.06 -0.04 1.89 1.79 1utfA1 ILE 63 HG12 -0.05 0.03 -0.17 -0.04 1.49 1.26 1utfA1 ILE 63 HG13 -0.06 -0.13 -0.56 -0.04 1.21 0.42 1utfA1 ILE 63 HG23 -0.08 -0.00 -0.21 -0.04 0.93 0.59 1utfA1 ILE 63 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.64 1utfA1 GLN 64 H -0.17 0.57 0.40 -0.55 8.47 8.72 1utfA1 GLN 64 HA -0.18 0.24 1.11 -0.75 4.36 4.77 1utfA1 GLN 64 HB2 -0.06 -0.08 0.14 -0.04 2.15 2.12 1utfA1 GLN 64 HB3 -0.07 0.06 0.01 -0.04 2.02 1.98 1utfA1 GLN 64 HG2 -0.19 0.03 -0.08 -0.04 2.40 2.12 1utfA1 GLN 64 HG3 -0.32 -0.04 -0.21 -0.04 2.39 1.78 1utfA1 GLN 64 HE21 0.15 -0.00 -0.06 -0.04 6.97 7.02 1utfA1 GLN 64 HE22 0.22 -0.00 -0.06 -0.04 7.69 7.80 1utfA1 THR 65 H -0.10 0.73 0.37 -0.55 8.28 8.73 1utfA1 THR 65 HA -0.19 0.26 0.89 -0.75 4.39 4.59 1utfA1 THR 65 HB -0.15 -0.01 0.23 -0.04 4.32 4.35 1utfA1 THR 65 HG23 -0.05 0.03 -0.18 -0.04 1.22 0.98 1utfA1 ARG 66 H -0.30 0.21 0.20 -0.55 8.46 8.02 1utfA1 ARG 66 HA -0.19 0.10 0.48 -0.75 4.34 3.97 1utfA1 ARG 66 HB2 -0.29 0.01 0.18 -0.04 1.90 1.76 1utfA1 ARG 66 HB3 -0.58 -0.01 0.11 -0.04 1.80 1.28 1utfA1 ARG 66 HG2 -0.19 0.03 0.01 -0.04 1.67 1.48 1utfA1 ARG 66 HG3 -0.14 0.01 0.12 -0.04 1.67 1.61 1utfA1 ARG 66 HD2 -0.19 -0.01 0.01 -0.04 3.22 3.00 1utfA1 ARG 66 HD3 -0.06 0.01 0.02 -0.04 3.22 3.16 1utfA1 HIS 67 H -0.15 -0.02 -0.50 -0.55 8.41 7.19 1utfA1 HIS 67 HA -0.02 0.21 0.61 -0.75 4.63 4.68 1utfA1 HIS 67 HB2 -0.02 -0.01 -0.02 -0.04 3.26 3.18 1utfA1 HIS 67 HB3 -0.01 0.03 0.09 -0.04 3.20 3.26 1utfA1 HIS 67 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.91 1utfA1 HIS 67 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 1utfA1 GLY 68 H -0.02 0.33 -0.04 -0.55 8.43 8.15 1utfA1 GLY 68 HA2 0.01 0.03 0.26 -0.51 4.01 3.79 1utfA1 GLY 68 HA3 0.02 0.19 0.88 -0.51 4.01 4.59 1utfA1 VAL 69 H 0.01 0.16 0.24 -0.55 8.24 8.09 1utfA1 VAL 69 HA -0.13 0.37 1.20 -0.75 4.13 4.81 1utfA1 VAL 69 HB -0.16 0.03 0.16 -0.04 2.12 2.12 1utfA1 VAL 69 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 1utfA1 VAL 69 HG23 0.12 -0.01 -0.03 -0.04 0.95 0.98 1utfA1 ILE 70 H -0.18 0.54 0.41 -0.55 8.25 8.48 1utfA1 ILE 70 HA 0.02 0.05 0.63 -0.75 4.18 4.12 1utfA1 ILE 70 HB -0.01 0.14 -0.33 -0.04 1.89 1.65 1utfA1 ILE 70 HG12 0.01 0.07 -0.04 -0.04 1.49 1.48 1utfA1 ILE 70 HG13 0.01 -0.02 0.15 -0.04 1.21 1.31 1utfA1 ILE 70 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1utfA1 ILE 70 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1utfA1 GLU 71 H 0.04 0.20 0.20 -0.55 8.60 8.49 1utfA1 GLU 71 HA 0.05 0.32 1.18 -0.75 4.29 5.08 1utfA1 GLU 71 HB2 0.08 -0.07 0.12 -0.04 2.09 2.18 1utfA1 GLU 71 HB3 0.06 0.05 -0.04 -0.04 1.99 2.02 1utfA1 GLU 71 HG2 0.14 0.11 -0.09 -0.04 2.34 2.45 1utfA1 GLU 71 HG3 0.28 -0.06 0.00 -0.04 2.34 2.52 1utfA1 SER 72 H 0.02 0.41 0.26 -0.55 8.46 8.60 1utfA1 SER 72 HA 0.01 0.10 0.80 -0.75 4.49 4.65 1utfA1 SER 72 HB2 0.01 0.08 0.05 -0.04 3.95 4.05 1utfA1 SER 72 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 1utfA1 GLU 73 H 0.01 0.24 0.16 -0.55 8.60 8.47 1utfA1 GLU 73 HA 0.02 0.07 0.76 -0.75 4.29 4.38 1utfA1 GLU 73 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 1utfA1 GLU 73 HB3 0.01 -0.00 0.02 -0.04 1.99 1.98 1utfA1 GLU 73 HG2 0.02 0.01 -0.08 -0.04 2.34 2.25 1utfA1 GLU 73 HG3 0.02 0.03 -0.49 -0.04 2.34 1.86 1utfA1 GLY 74 H 0.01 0.15 -0.06 -0.55 8.43 7.98 1utfA1 GLY 74 HA2 0.01 -0.02 0.14 -0.51 4.01 3.63 1utfA1 GLY 74 HA3 0.01 0.10 0.13 -0.51 4.01 3.74