============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 3 1.000 12.150 5.580 -5.448 -99.200 -91.000 HIS 7 0.900 15.059 4.517 4.389 -99.200 -91.000 TRP 27 1.040 8.900 8.100 5.812 -99.200 -91.000 TRP6 27 1.020 10.416 6.349 6.420 -99.200 -91.000 HIS 40 0.900 8.565 -8.619 4.159 -99.200 -91.000 TYR 45 0.840 5.680 10.414 1.288 -99.200 -91.000 HIS 50 0.900 4.499 8.166 5.908 -99.200 -91.000 TYR 54 0.840 1.637 -9.332 4.845 -99.200 -91.000 HIS 62 0.900 0.197 -2.787 -10.883 -99.200 -91.000 PHE 67 1.000 0.007 -3.058 -2.711 -99.200 -91.000 TYR 73 0.840 -5.626 4.756 -6.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qkhA8 GLY 8 H 0.02 0.05 0.04 -0.55 8.43 7.99 1qkhA8 GLY 8 HA2 0.03 -0.04 0.19 -0.51 4.01 3.69 1qkhA8 GLY 8 HA3 0.04 -0.07 0.15 -0.51 4.01 3.63 1qkhA8 VAL 9 H 0.05 0.11 0.05 -0.55 8.24 7.90 1qkhA8 VAL 9 HA 0.08 0.27 0.93 -0.75 4.13 4.65 1qkhA8 VAL 9 HB 0.03 -0.06 0.20 -0.04 2.12 2.25 1qkhA8 VAL 9 HG13 0.01 0.02 -0.05 -0.04 0.97 0.92 1qkhA8 VAL 9 HG23 0.02 0.00 -0.08 -0.04 0.95 0.85 1qkhA8 PHE 10 H 0.23 0.45 0.13 -0.55 8.34 8.60 1qkhA8 PHE 10 HA 0.02 0.17 0.88 -0.75 4.62 4.93 1qkhA8 PHE 10 HB2 0.02 0.05 -0.07 -0.04 3.15 3.11 1qkhA8 PHE 10 HB3 0.03 0.03 -0.08 -0.04 3.06 2.99 1qkhA8 PHE 10 HD2 0.03 0.07 -0.25 -0.04 7.28 7.09 1qkhA8 PHE 10 HE2 0.05 -0.10 -0.04 -0.04 7.38 7.25 1qkhA8 PHE 10 HZ 0.06 -0.11 0.01 -0.04 7.32 7.24 1qkhA8 VAL 11 H -0.33 0.20 0.08 -0.55 8.24 7.65 1qkhA8 VAL 11 HA -0.41 -0.04 0.92 -0.75 4.13 3.85 1qkhA8 VAL 11 HB -0.20 -0.03 0.12 -0.04 2.12 1.97 1qkhA8 VAL 11 HG13 -0.15 0.03 -0.27 -0.04 0.97 0.53 1qkhA8 VAL 11 HG23 -0.09 0.03 -0.22 -0.04 0.95 0.62 1qkhA8 ASP 12 H -0.58 0.07 0.22 -0.55 8.40 7.57 1qkhA8 ASP 12 HA -0.14 0.02 0.39 -0.75 4.63 4.15 1qkhA8 ASP 12 HB2 -0.03 0.01 0.23 -0.04 2.71 2.88 1qkhA8 ASP 12 HB3 -0.10 0.07 0.21 -0.04 2.70 2.84 1qkhA8 ASP 13 H 0.13 0.19 0.30 -0.55 8.40 8.48 1qkhA8 ASP 13 HA -0.02 0.10 0.48 -0.75 4.63 4.44 1qkhA8 ASP 13 HB2 0.11 0.09 0.21 -0.04 2.71 3.08 1qkhA8 ASP 13 HB3 0.13 0.01 0.08 -0.04 2.70 2.87 1qkhA8 HIS 14 H 0.23 0.03 -0.22 -0.55 8.41 7.91 1qkhA8 HIS 14 HA 0.07 0.13 0.38 -0.75 4.63 4.46 1qkhA8 HIS 14 HB2 0.15 -0.01 0.09 -0.04 3.26 3.45 1qkhA8 HIS 14 HB3 0.14 -0.04 -0.00 -0.04 3.20 3.25 1qkhA8 HIS 14 HD2 0.11 0.01 -0.00 -0.04 6.97 7.04 1qkhA8 HIS 14 HE1 0.28 0.04 -0.03 -0.04 7.75 8.00 1qkhA8 LEU 15 H 0.06 0.19 -0.50 -0.55 8.37 7.56 1qkhA8 LEU 15 HA -0.00 0.18 0.45 -0.75 4.35 4.23 1qkhA8 LEU 15 HB2 -0.11 0.07 -0.11 -0.04 1.64 1.45 1qkhA8 LEU 15 HB3 -0.06 -0.11 0.05 -0.04 1.64 1.48 1qkhA8 LEU 15 HG -0.08 0.00 -0.11 -0.04 1.64 1.41 1qkhA8 LEU 15 HD13 -0.11 -0.03 -0.21 -0.04 0.93 0.55 1qkhA8 LEU 15 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.71 1qkhA8 LEU 16 H -0.04 0.27 -0.15 -0.55 8.37 7.90 1qkhA8 LEU 16 HA -0.09 0.00 0.36 -0.75 4.35 3.88 1qkhA8 LEU 16 HB2 -0.04 0.11 0.22 -0.04 1.64 1.88 1qkhA8 LEU 16 HB3 -0.05 0.03 -0.02 -0.04 1.64 1.57 1qkhA8 LEU 16 HG -0.06 -0.07 -0.01 -0.04 1.64 1.46 1qkhA8 LEU 16 HD13 -0.08 0.04 -0.08 -0.04 0.93 0.77 1qkhA8 LEU 16 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 1qkhA8 GLU 17 H -0.06 0.49 -0.21 -0.55 8.60 8.28 1qkhA8 GLU 17 HA -0.06 0.02 0.33 -0.75 4.29 3.83 1qkhA8 GLU 17 HB2 -0.09 -0.01 0.08 -0.04 2.09 2.02 1qkhA8 GLU 17 HB3 -0.11 0.08 0.14 -0.04 1.99 2.05 1qkhA8 GLU 17 HG2 -0.15 0.16 -0.07 -0.04 2.34 2.25 1qkhA8 GLU 17 HG3 -0.11 -0.02 -0.37 -0.04 2.34 1.80 1qkhA8 LYS 18 H -0.07 0.24 -0.70 -0.55 8.42 7.34 1qkhA8 LYS 18 HA -0.04 0.12 0.63 -0.75 4.32 4.27 1qkhA8 LYS 18 HB2 -0.04 0.13 0.13 -0.04 1.87 2.05 1qkhA8 LYS 18 HB3 -0.03 -0.02 0.00 -0.04 1.79 1.70 1qkhA8 LYS 18 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 1qkhA8 LYS 18 HG3 -0.02 -0.02 -0.13 -0.04 1.46 1.25 1qkhA8 LYS 18 HD2 0.01 0.02 0.03 -0.04 1.69 1.72 1qkhA8 LYS 18 HD3 0.08 0.03 0.11 -0.04 1.68 1.86 1qkhA8 LYS 18 HE2 0.16 -0.02 0.03 -0.04 2.99 3.12 1qkhA8 LYS 18 HE3 0.40 -0.02 -0.00 -0.04 2.99 3.33 1qkhA8 VAL 19 H -0.12 0.37 -0.01 -0.55 8.24 7.92 1qkhA8 VAL 19 HA -0.40 0.07 0.44 -0.75 4.13 3.49 1qkhA8 VAL 19 HB -0.16 -0.02 0.14 -0.04 2.12 2.04 1qkhA8 VAL 19 HG13 -0.40 -0.04 -0.18 -0.04 0.97 0.31 1qkhA8 VAL 19 HG23 -0.23 -0.03 -0.14 -0.04 0.95 0.51 1qkhA8 LEU 20 H -0.09 0.67 -0.02 -0.55 8.37 8.38 1qkhA8 LEU 20 HA -0.04 0.05 0.37 -0.75 4.35 3.97 1qkhA8 LEU 20 HB2 -0.04 0.08 -0.00 -0.04 1.64 1.63 1qkhA8 LEU 20 HB3 -0.03 0.01 0.02 -0.04 1.64 1.60 1qkhA8 LEU 20 HG -0.06 0.16 0.11 -0.04 1.64 1.81 1qkhA8 LEU 20 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1qkhA8 LEU 20 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 1qkhA8 GLU 21 H -0.06 0.17 -0.59 -0.55 8.60 7.58 1qkhA8 GLU 21 HA -0.02 0.04 0.38 -0.75 4.29 3.94 1qkhA8 GLU 21 HB2 -0.04 0.08 0.14 -0.04 2.09 2.24 1qkhA8 GLU 21 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 1qkhA8 GLU 21 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.31 1qkhA8 GLU 21 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.32 1qkhA8 LEU 22 H -0.07 0.31 -0.31 -0.55 8.37 7.75 1qkhA8 LEU 22 HA 0.04 0.00 0.55 -0.75 4.35 4.19 1qkhA8 LEU 22 HB2 -0.15 0.04 0.23 -0.04 1.64 1.73 1qkhA8 LEU 22 HB3 0.26 0.18 0.08 -0.04 1.64 2.12 1qkhA8 LEU 22 HG 0.06 -0.10 -0.07 -0.04 1.64 1.49 1qkhA8 LEU 22 HD13 0.08 -0.06 -0.10 -0.04 0.93 0.81 1qkhA8 LEU 22 HD23 -0.00 0.08 -0.05 -0.04 0.89 0.87 1qkhA8 ASN 23 H -0.00 0.47 -0.22 -0.55 8.53 8.23 1qkhA8 ASN 23 HA 0.10 0.08 0.52 -0.75 4.76 4.70 1qkhA8 ASN 23 HB2 0.01 0.05 0.17 -0.04 2.88 3.07 1qkhA8 ASN 23 HB3 0.04 -0.04 0.05 -0.04 2.79 2.80 1qkhA8 ASN 23 HD21 0.23 -0.02 -0.05 -0.04 7.03 7.14 1qkhA8 ASN 23 HD22 0.10 0.00 0.02 -0.04 7.74 7.82 1qkhA8 ALA 24 H 0.01 0.23 -0.49 -0.55 8.40 7.60 1qkhA8 ALA 24 HA 0.01 0.07 0.54 -0.75 4.34 4.21 1qkhA8 ALA 24 HB3 0.00 0.04 0.10 -0.04 1.41 1.52 1qkhA8 LYS 25 H 0.02 0.21 -0.14 -0.55 8.42 7.95 1qkhA8 LYS 25 HA 0.01 0.13 0.63 -0.75 4.32 4.34 1qkhA8 LYS 25 HB2 0.03 -0.02 0.07 -0.04 1.87 1.90 1qkhA8 LYS 25 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 1qkhA8 LYS 25 HG2 0.01 0.23 0.12 -0.04 1.46 1.78 1qkhA8 LYS 25 HG3 0.01 -0.05 0.02 -0.04 1.46 1.41 1qkhA8 LYS 25 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1qkhA8 LYS 25 HD3 0.01 0.11 -0.26 -0.04 1.68 1.51 1qkhA8 LYS 25 HE2 0.00 0.05 -0.03 -0.04 2.99 2.97 1qkhA8 LYS 25 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.89 1qkhA8 GLY 26 H 0.04 0.12 -0.32 -0.55 8.43 7.73 1qkhA8 GLY 26 HA2 0.02 0.08 0.54 -0.51 4.01 4.14 1qkhA8 GLY 26 HA3 0.03 0.02 0.26 -0.51 4.01 3.81 1qkhA8 GLU 27 H 0.05 0.32 0.11 -0.55 8.60 8.54 1qkhA8 GLU 27 HA 0.03 0.15 0.80 -0.75 4.29 4.52 1qkhA8 GLU 27 HB2 0.05 -0.02 0.10 -0.04 2.09 2.17 1qkhA8 GLU 27 HB3 0.04 -0.05 -0.06 -0.04 1.99 1.89 1qkhA8 GLU 27 HG2 0.03 0.01 -0.05 -0.04 2.34 2.29 1qkhA8 GLU 27 HG3 0.03 0.09 -0.35 -0.04 2.34 2.06 1qkhA8 LYS 28 H 0.03 0.15 0.08 -0.55 8.42 8.13 1qkhA8 LYS 28 HA -0.13 0.27 0.95 -0.75 4.32 4.66 1qkhA8 LYS 28 HB2 0.05 -0.08 0.22 -0.04 1.87 2.02 1qkhA8 LYS 28 HB3 0.08 -0.02 0.13 -0.04 1.79 1.94 1qkhA8 LYS 28 HG2 -0.11 0.01 0.09 -0.04 1.46 1.42 1qkhA8 LYS 28 HG3 -0.11 0.02 -0.35 -0.04 1.46 0.97 1qkhA8 LYS 28 HD2 0.05 -0.05 0.02 -0.04 1.69 1.68 1qkhA8 LYS 28 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1qkhA8 LYS 28 HE2 0.01 -0.14 -0.00 -0.04 2.99 2.82 1qkhA8 LYS 28 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1qkhA8 ARG 29 H 0.18 0.18 -0.01 -0.55 8.46 8.26 1qkhA8 ARG 29 HA 0.05 0.21 0.83 -0.75 4.34 4.67 1qkhA8 ARG 29 HB2 0.06 -0.00 -0.06 -0.04 1.90 1.85 1qkhA8 ARG 29 HB3 0.04 0.08 0.05 -0.04 1.80 1.93 1qkhA8 ARG 29 HG2 0.04 -0.04 0.16 -0.04 1.67 1.79 1qkhA8 ARG 29 HG3 0.04 0.03 0.00 -0.04 1.67 1.70 1qkhA8 ARG 29 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1qkhA8 ARG 29 HD3 0.03 0.06 0.08 -0.04 3.22 3.35 1qkhA8 LEU 30 H 0.02 0.18 0.16 -0.55 8.37 8.19 1qkhA8 LEU 30 HA -0.03 0.04 0.82 -0.75 4.35 4.43 1qkhA8 LEU 30 HB2 -0.01 0.20 0.13 -0.04 1.64 1.92 1qkhA8 LEU 30 HB3 0.01 -0.06 0.06 -0.04 1.64 1.61 1qkhA8 LEU 30 HG -0.03 -0.06 -0.63 -0.04 1.64 0.89 1qkhA8 LEU 30 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1qkhA8 LEU 30 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1qkhA8 ILE 31 H -0.07 0.25 -0.02 -0.55 8.25 7.86 1qkhA8 ILE 31 HA -0.05 0.19 0.89 -0.75 4.18 4.47 1qkhA8 ILE 31 HB -0.11 -0.10 0.05 -0.04 1.89 1.68 1qkhA8 ILE 31 HG12 -0.13 0.01 -0.27 -0.04 1.49 1.06 1qkhA8 ILE 31 HG13 -0.07 0.14 -0.62 -0.04 1.21 0.63 1qkhA8 ILE 31 HG23 -0.08 0.04 -0.03 -0.04 0.93 0.81 1qkhA8 ILE 31 HD13 -0.18 -0.01 -0.25 -0.04 0.88 0.40 1qkhA8 LYS 32 H -0.08 0.18 0.09 -0.55 8.42 8.06 1qkhA8 LYS 32 HA -0.37 0.06 0.54 -0.75 4.32 3.79 1qkhA8 LYS 32 HB2 -0.08 -0.00 0.05 -0.04 1.87 1.79 1qkhA8 LYS 32 HB3 -0.47 0.06 0.04 -0.04 1.79 1.38 1qkhA8 LYS 32 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1qkhA8 LYS 32 HG3 0.12 0.05 0.01 -0.04 1.46 1.59 1qkhA8 LYS 32 HD2 -0.12 -0.10 -0.18 -0.04 1.69 1.24 1qkhA8 LYS 32 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.60 1qkhA8 LYS 32 HE2 -0.05 0.01 0.02 -0.04 2.99 2.93 1qkhA8 LYS 32 HE3 -0.20 0.01 0.07 -0.04 2.99 2.83 1qkhA8 THR 33 H -0.92 0.41 0.23 -0.55 8.28 7.46 1qkhA8 THR 33 HA -0.87 0.11 0.72 -0.75 4.39 3.59 1qkhA8 THR 33 HB -0.25 0.17 0.14 -0.04 4.32 4.34 1qkhA8 THR 33 HG23 -0.02 -0.06 0.08 -0.04 1.22 1.18 1qkhA8 TRP 34 H -0.02 0.07 0.07 -0.55 7.97 7.55 1qkhA8 TRP 34 HA -0.77 0.19 0.62 -0.75 4.62 3.91 1qkhA8 TRP 34 HB2 -0.28 -0.02 0.03 -0.04 3.23 2.92 1qkhA8 TRP 34 HB3 -0.44 0.09 0.13 -0.04 3.23 2.96 1qkhA8 TRP 34 HD1 -0.06 0.03 -0.05 -0.04 7.22 7.10 1qkhA8 TRP 34 HE1 -0.64 0.01 -0.07 -0.04 10.20 9.46 1qkhA8 TRP 34 HE3 -0.40 -0.05 -0.12 -0.04 7.59 6.97 1qkhA8 TRP 34 HZ2 -0.17 0.02 -0.09 -0.04 7.44 7.16 1qkhA8 TRP 34 HZ3 -0.37 0.01 -0.12 -0.04 7.13 6.61 1qkhA8 TRP 34 HH2 -0.03 0.01 -0.09 -0.04 7.19 7.04 1qkhA8 SER 35 H 0.17 -0.05 0.02 -0.55 8.46 8.06 1qkhA8 SER 35 HA 0.10 0.22 0.64 -0.75 4.49 4.69 1qkhA8 SER 35 HB2 0.42 -0.08 0.22 -0.04 3.95 4.46 1qkhA8 SER 35 HB3 0.27 0.00 0.15 -0.04 3.93 4.31 1qkhA8 ARG 36 H 0.33 -0.07 0.05 -0.55 8.46 8.22 1qkhA8 ARG 36 HA 0.25 0.07 0.40 -0.75 4.34 4.32 1qkhA8 ARG 36 HB2 0.11 0.11 -0.49 -0.04 1.90 1.59 1qkhA8 ARG 36 HB3 0.07 -0.10 0.04 -0.04 1.80 1.77 1qkhA8 ARG 36 HG2 0.05 -0.02 0.02 -0.04 1.67 1.68 1qkhA8 ARG 36 HG3 0.06 0.01 0.03 -0.04 1.67 1.73 1qkhA8 ARG 36 HD2 0.32 0.07 0.26 -0.04 3.22 3.83 1qkhA8 ARG 36 HD3 0.14 -0.02 0.10 -0.04 3.22 3.40 1qkhA8 ARG 37 H 0.17 0.08 0.08 -0.55 8.46 8.23 1qkhA8 ARG 37 HA 0.10 0.28 0.79 -0.75 4.34 4.76 1qkhA8 ARG 37 HB2 0.12 0.20 0.30 -0.04 1.90 2.49 1qkhA8 ARG 37 HB3 0.09 0.01 0.08 -0.04 1.80 1.94 1qkhA8 ARG 37 HG2 0.39 -0.13 -0.04 -0.04 1.67 1.85 1qkhA8 ARG 37 HG3 0.28 -0.17 0.01 -0.04 1.67 1.75 1qkhA8 ARG 37 HD2 0.02 0.02 0.00 -0.04 3.22 3.23 1qkhA8 ARG 37 HD3 -0.09 -0.05 -0.05 -0.04 3.22 2.98 1qkhA8 SER 38 H 0.22 0.09 -0.46 -0.55 8.46 7.77 1qkhA8 SER 38 HA -0.05 -0.13 0.47 -0.75 4.49 4.02 1qkhA8 SER 38 HB2 0.08 0.31 0.02 -0.04 3.95 4.32 1qkhA8 SER 38 HB3 -0.02 0.03 0.02 -0.04 3.93 3.91 1qkhA8 THR 39 H -0.23 -0.20 0.53 -0.55 8.28 7.83 1qkhA8 THR 39 HA 0.01 0.11 0.95 -0.75 4.39 4.70 1qkhA8 THR 39 HB -0.10 -0.17 -0.28 -0.04 4.32 3.73 1qkhA8 THR 39 HG23 0.02 -0.03 -0.17 -0.04 1.22 0.99 1qkhA8 ILE 40 H 0.07 0.06 -0.08 -0.55 8.25 7.76 1qkhA8 ILE 40 HA -0.01 0.10 0.53 -0.75 4.18 4.05 1qkhA8 ILE 40 HB 0.18 -0.32 0.05 -0.04 1.89 1.75 1qkhA8 ILE 40 HG12 0.24 0.14 -0.12 -0.04 1.49 1.71 1qkhA8 ILE 40 HG13 0.03 0.05 -0.12 -0.04 1.21 1.13 1qkhA8 ILE 40 HG23 0.19 0.06 0.03 -0.04 0.93 1.17 1qkhA8 ILE 40 HD13 0.42 0.03 -0.10 -0.04 0.88 1.18 1qkhA8 VAL 41 H 0.02 0.15 0.16 -0.55 8.24 8.01 1qkhA8 VAL 41 HA 0.01 0.27 0.74 -0.75 4.13 4.39 1qkhA8 VAL 41 HB -0.02 -0.17 0.00 -0.04 2.12 1.90 1qkhA8 VAL 41 HG13 -0.03 0.04 -0.01 -0.04 0.97 0.93 1qkhA8 VAL 41 HG23 -0.05 0.02 -0.15 -0.04 0.95 0.73 1qkhA8 PRO 42 HA 0.03 0.15 0.40 -0.51 4.44 4.52 1qkhA8 PRO 42 HB2 0.02 0.09 -0.02 -0.04 2.28 2.32 1qkhA8 PRO 42 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 1qkhA8 PRO 42 HG2 0.01 0.01 0.09 -0.04 2.03 2.09 1qkhA8 PRO 42 HG3 0.01 0.12 0.07 -0.04 2.03 2.19 1qkhA8 PRO 42 HD2 -0.00 0.09 0.21 -0.04 3.68 3.93 1qkhA8 PRO 42 HD3 0.01 0.22 0.16 -0.04 3.65 4.00 1qkhA8 GLU 43 H 0.01 0.14 -0.13 -0.55 8.60 8.08 1qkhA8 GLU 43 HA 0.04 0.16 0.34 -0.75 4.29 4.08 1qkhA8 GLU 43 HB2 -0.02 -0.07 0.00 -0.04 2.09 1.96 1qkhA8 GLU 43 HB3 -0.04 0.03 -0.06 -0.04 1.99 1.89 1qkhA8 GLU 43 HG2 -0.01 0.05 -0.03 -0.04 2.34 2.32 1qkhA8 GLU 43 HG3 0.01 0.05 -0.03 -0.04 2.34 2.33 1qkhA8 MET 44 H 0.04 0.18 -0.90 -0.55 8.47 7.24 1qkhA8 MET 44 HA 0.14 0.13 0.50 -0.75 4.52 4.54 1qkhA8 MET 44 HB2 0.07 0.22 0.08 -0.04 2.15 2.48 1qkhA8 MET 44 HB3 0.04 0.01 0.16 -0.04 2.03 2.20 1qkhA8 MET 44 HG2 -0.00 -0.08 -0.05 -0.04 2.63 2.46 1qkhA8 MET 44 HG3 -0.02 -0.02 0.05 -0.04 2.56 2.53 1qkhA8 MET 44 HE3 -0.06 -0.02 -0.19 -0.04 2.10 1.79 1qkhA8 VAL 45 H 0.08 0.43 -0.36 -0.55 8.24 7.85 1qkhA8 VAL 45 HA 0.08 -0.01 0.13 -0.75 4.13 3.57 1qkhA8 VAL 45 HB 0.05 0.07 -0.03 -0.04 2.12 2.17 1qkhA8 VAL 45 HG13 0.05 0.07 -0.11 -0.04 0.97 0.94 1qkhA8 VAL 45 HG23 0.04 -0.05 0.04 -0.04 0.95 0.93 1qkhA8 GLY 46 H -0.00 0.13 -1.03 -0.55 8.43 6.98 1qkhA8 GLY 46 HA2 -0.32 0.04 0.24 -0.51 4.01 3.46 1qkhA8 GLY 46 HA3 0.06 0.13 0.68 -0.51 4.01 4.37 1qkhA8 HIS 47 H -0.42 0.36 0.22 -0.55 8.41 8.02 1qkhA8 HIS 47 HA -0.45 0.29 0.73 -0.75 4.63 4.45 1qkhA8 HIS 47 HB2 -0.18 -0.13 -0.01 -0.04 3.26 2.90 1qkhA8 HIS 47 HB3 -0.16 0.08 -0.03 -0.04 3.20 3.04 1qkhA8 HIS 47 HD2 -0.07 -0.20 0.04 -0.04 6.97 6.70 1qkhA8 HIS 47 HE1 -0.03 0.04 -0.08 -0.04 7.75 7.64 1qkhA8 THR 48 H -0.17 0.62 0.09 -0.55 8.28 8.28 1qkhA8 THR 48 HA -0.09 0.23 -0.05 -0.75 4.39 3.73 1qkhA8 THR 48 HB 0.00 -0.07 0.00 -0.04 4.32 4.22 1qkhA8 THR 48 HG23 0.13 -0.01 -0.40 -0.04 1.22 0.90 1qkhA8 ILE 49 H -0.10 0.50 0.11 -0.55 8.25 8.22 1qkhA8 ILE 49 HA -0.11 -0.08 0.72 -0.75 4.18 3.95 1qkhA8 ILE 49 HB -0.13 0.04 0.21 -0.04 1.89 1.97 1qkhA8 ILE 49 HG12 -0.11 0.02 -0.06 -0.04 1.49 1.30 1qkhA8 ILE 49 HG13 -0.07 -0.06 -0.23 -0.04 1.21 0.81 1qkhA8 ILE 49 HG23 -0.14 -0.00 -0.24 -0.04 0.93 0.51 1qkhA8 ILE 49 HD13 -0.05 -0.01 0.02 -0.04 0.88 0.80 1qkhA8 ALA 50 H -0.14 0.41 0.00 -0.55 8.40 8.13 1qkhA8 ALA 50 HA -0.09 0.11 -1.14 -0.75 4.34 2.46 1qkhA8 ALA 50 HB3 -0.06 -0.01 -0.09 -0.04 1.41 1.21 1qkhA8 VAL 51 H -0.17 0.70 0.12 -0.55 8.24 8.34 1qkhA8 VAL 51 HA -0.12 -0.12 0.31 -0.75 4.13 3.44 1qkhA8 VAL 51 HB -0.10 0.02 -0.10 -0.04 2.12 1.90 1qkhA8 VAL 51 HG13 -0.21 0.04 -0.02 -0.04 0.97 0.74 1qkhA8 VAL 51 HG23 -0.20 0.06 0.17 -0.04 0.95 0.94 1qkhA8 TYR 52 H 0.04 -0.08 0.08 -0.55 8.29 7.78 1qkhA8 TYR 52 HA -0.07 0.40 0.42 -0.75 4.56 4.56 1qkhA8 TYR 52 HB2 -0.07 0.23 -0.59 -0.04 3.06 2.59 1qkhA8 TYR 52 HB3 0.03 -0.28 -0.05 -0.04 2.98 2.64 1qkhA8 TYR 52 HD2 0.06 -0.05 -0.74 -0.04 7.15 6.38 1qkhA8 TYR 52 HE2 0.01 0.19 -0.32 -0.04 6.85 6.70 1qkhA8 ASN 53 H -0.26 0.64 0.39 -0.55 8.53 8.76 1qkhA8 ASN 53 HA -0.07 0.15 0.47 -0.75 4.76 4.56 1qkhA8 ASN 53 HB2 -0.04 0.03 0.17 -0.04 2.88 2.99 1qkhA8 ASN 53 HB3 -0.10 0.07 0.15 -0.04 2.79 2.87 1qkhA8 ASN 53 HD21 -0.05 0.08 0.01 -0.04 7.03 7.02 1qkhA8 ASN 53 HD22 -0.10 -0.01 -0.07 -0.04 7.74 7.52 1qkhA8 GLY 54 H -0.89 -0.05 -0.80 -0.55 8.43 6.15 1qkhA8 GLY 54 HA2 -0.16 0.23 0.86 -0.51 4.01 4.43 1qkhA8 GLY 54 HA3 -0.11 -0.02 0.34 -0.51 4.01 3.71 1qkhA8 LYS 55 H -0.60 -0.10 -0.13 -0.55 8.42 7.04 1qkhA8 LYS 55 HA -0.08 0.22 0.76 -0.75 4.32 4.47 1qkhA8 LYS 55 HB2 -0.08 0.01 -0.05 -0.04 1.87 1.70 1qkhA8 LYS 55 HB3 -0.07 0.09 -0.08 -0.04 1.79 1.68 1qkhA8 LYS 55 HG2 -0.22 -0.16 -0.03 -0.04 1.46 1.01 1qkhA8 LYS 55 HG3 -0.09 0.03 -0.10 -0.04 1.46 1.26 1qkhA8 LYS 55 HD2 -0.10 0.06 -0.44 -0.04 1.69 1.17 1qkhA8 LYS 55 HD3 -0.13 0.14 -0.21 -0.04 1.68 1.44 1qkhA8 LYS 55 HE2 -0.04 -0.01 -0.07 -0.04 2.99 2.82 1qkhA8 LYS 55 HE3 -0.04 0.02 -0.06 -0.04 2.99 2.87 1qkhA8 GLN 56 H -0.50 -0.11 0.15 -0.55 8.47 7.46 1qkhA8 GLN 56 HA -0.40 0.24 0.86 -0.75 4.36 4.30 1qkhA8 GLN 56 HB2 -0.14 0.09 -0.01 -0.04 2.15 2.06 1qkhA8 GLN 56 HB3 -0.16 -0.06 -0.15 -0.04 2.02 1.61 1qkhA8 GLN 56 HG2 -0.11 0.01 -0.11 -0.04 2.40 2.15 1qkhA8 GLN 56 HG3 -0.15 -0.05 -0.71 -0.04 2.39 1.44 1qkhA8 GLN 56 HE21 -0.03 0.03 -0.08 -0.04 6.97 6.84 1qkhA8 GLN 56 HE22 -0.06 -0.01 -0.09 -0.04 7.69 7.49 1qkhA8 HIS 57 H -0.59 0.20 0.08 -0.55 8.41 7.55 1qkhA8 HIS 57 HA -0.04 0.20 0.24 -0.75 4.63 4.29 1qkhA8 HIS 57 HB2 -0.04 -0.03 0.16 -0.04 3.26 3.31 1qkhA8 HIS 57 HB3 -0.22 0.12 0.12 -0.04 3.20 3.17 1qkhA8 HIS 57 HD2 0.11 0.01 0.10 -0.04 6.97 7.15 1qkhA8 HIS 57 HE1 0.48 0.03 -0.04 -0.04 7.75 8.17 1qkhA8 VAL 58 H -0.07 0.59 -0.05 -0.55 8.24 8.16 1qkhA8 VAL 58 HA -0.04 0.18 0.64 -0.75 4.13 4.16 1qkhA8 VAL 58 HB -0.14 -0.01 0.23 -0.04 2.12 2.15 1qkhA8 VAL 58 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.71 1qkhA8 VAL 58 HG23 -0.09 0.02 -0.10 -0.04 0.95 0.74 1qkhA8 PRO 59 HA -0.07 -0.04 -0.56 -0.51 4.44 3.26 1qkhA8 PRO 59 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 1qkhA8 PRO 59 HB3 -0.02 -0.02 -0.04 -0.04 2.02 1.90 1qkhA8 PRO 59 HG2 0.01 0.03 0.10 -0.04 2.03 2.12 1qkhA8 PRO 59 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1qkhA8 PRO 59 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 1qkhA8 PRO 59 HD3 0.02 0.37 0.17 -0.04 3.65 4.16 1qkhA8 VAL 60 H -0.15 0.63 0.13 -0.55 8.24 8.30 1qkhA8 VAL 60 HA 0.04 0.16 0.76 -0.75 4.13 4.35 1qkhA8 VAL 60 HB 0.02 0.03 -0.11 -0.04 2.12 2.03 1qkhA8 VAL 60 HG13 -0.18 0.02 -0.20 -0.04 0.97 0.57 1qkhA8 VAL 60 HG23 -0.74 0.05 0.22 -0.04 0.95 0.43 1qkhA8 TYR 61 H 0.23 0.20 0.06 -0.55 8.29 8.23 1qkhA8 TYR 61 HA 0.06 0.22 0.32 -0.75 4.56 4.41 1qkhA8 TYR 61 HB2 0.03 0.00 0.04 -0.04 3.06 3.10 1qkhA8 TYR 61 HB3 0.05 0.03 0.08 -0.04 2.98 3.09 1qkhA8 TYR 61 HD2 0.01 -0.02 -0.29 -0.04 7.15 6.82 1qkhA8 TYR 61 HE2 -0.04 0.09 -0.12 -0.04 6.85 6.73 1qkhA8 ILE 62 H 0.02 0.55 0.46 -0.55 8.25 8.73 1qkhA8 ILE 62 HA 0.59 -0.05 0.31 -0.75 4.18 4.28 1qkhA8 ILE 62 HB 0.08 0.38 0.23 -0.04 1.89 2.53 1qkhA8 ILE 62 HG12 0.12 -0.17 0.06 -0.04 1.49 1.46 1qkhA8 ILE 62 HG13 0.44 -0.04 -0.02 -0.04 1.21 1.55 1qkhA8 ILE 62 HG23 0.12 -0.07 -0.31 -0.04 0.93 0.63 1qkhA8 ILE 62 HD13 -0.01 0.12 0.23 -0.04 0.88 1.18 1qkhA8 THR 63 H 0.13 0.12 -0.06 -0.55 8.28 7.93 1qkhA8 THR 63 HA 0.14 0.42 0.41 -0.75 4.39 4.61 1qkhA8 THR 63 HB 0.05 0.09 0.12 -0.04 4.32 4.54 1qkhA8 THR 63 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 1qkhA8 GLU 64 H 0.03 0.22 0.12 -0.55 8.60 8.42 1qkhA8 GLU 64 HA 0.02 0.07 0.57 -0.75 4.29 4.19 1qkhA8 GLU 64 HB2 0.02 -0.00 0.18 -0.04 2.09 2.25 1qkhA8 GLU 64 HB3 0.01 0.04 0.26 -0.04 1.99 2.25 1qkhA8 GLU 64 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 1qkhA8 GLU 64 HG3 0.01 0.02 0.06 -0.04 2.34 2.40 1qkhA8 ASN 65 H -0.02 0.38 -0.36 -0.55 8.53 7.97 1qkhA8 ASN 65 HA -0.05 0.12 0.56 -0.75 4.76 4.63 1qkhA8 ASN 65 HB2 -0.04 0.02 -0.45 -0.04 2.88 2.37 1qkhA8 ASN 65 HB3 -0.08 0.04 -0.08 -0.04 2.79 2.63 1qkhA8 ASN 65 HD21 -0.14 0.05 -0.21 -0.04 7.03 6.69 1qkhA8 ASN 65 HD22 -0.09 -0.03 -0.03 -0.04 7.74 7.56 1qkhA8 MET 66 H -0.15 0.40 0.16 -0.55 8.47 8.33 1qkhA8 MET 66 HA -0.59 0.15 0.56 -0.75 4.52 3.88 1qkhA8 MET 66 HB2 -0.53 0.06 0.14 -0.04 2.15 1.77 1qkhA8 MET 66 HB3 -2.87 -0.17 -0.11 -0.04 2.03 -1.15 1qkhA8 MET 66 HG2 -0.32 -0.09 -0.13 -0.04 2.63 2.06 1qkhA8 MET 66 HG3 -0.15 0.26 0.11 -0.04 2.56 2.74 1qkhA8 MET 66 HE3 0.16 -0.01 0.00 -0.04 2.10 2.21 1qkhA8 VAL 67 H -0.05 0.09 -0.15 -0.55 8.24 7.58 1qkhA8 VAL 67 HA 0.24 -0.08 0.35 -0.75 4.13 3.89 1qkhA8 VAL 67 HB 0.11 0.03 -0.04 -0.04 2.12 2.19 1qkhA8 VAL 67 HG13 0.03 0.03 -0.17 -0.04 0.97 0.82 1qkhA8 VAL 67 HG23 0.07 -0.05 -0.57 -0.04 0.95 0.36 1qkhA8 GLY 68 H 0.14 0.08 -0.06 -0.55 8.43 8.04 1qkhA8 GLY 68 HA2 0.16 0.26 0.72 -0.51 4.01 4.65 1qkhA8 GLY 68 HA3 0.06 0.03 0.26 -0.51 4.01 3.85 1qkhA8 HIS 69 H 0.33 0.06 -0.20 -0.55 8.41 8.06 1qkhA8 HIS 69 HA 0.05 0.31 0.93 -0.75 4.63 5.17 1qkhA8 HIS 69 HB2 0.14 -0.19 0.19 -0.04 3.26 3.37 1qkhA8 HIS 69 HB3 0.10 0.03 0.11 -0.04 3.20 3.40 1qkhA8 HIS 69 HD2 0.05 0.02 -0.05 -0.04 6.97 6.95 1qkhA8 HIS 69 HE1 -0.00 0.04 -0.10 -0.04 7.75 7.65 1qkhA8 LYS 70 H 0.35 -0.05 0.22 -0.55 8.42 8.38 1qkhA8 LYS 70 HA 0.07 -0.13 0.58 -0.75 4.32 4.09 1qkhA8 LYS 70 HB2 0.07 0.14 0.07 -0.04 1.87 2.11 1qkhA8 LYS 70 HB3 0.08 0.27 0.27 -0.04 1.79 2.36 1qkhA8 LYS 70 HG2 0.10 0.16 -0.16 -0.04 1.46 1.52 1qkhA8 LYS 70 HG3 0.20 -0.40 -0.29 -0.04 1.46 0.93 1qkhA8 LYS 70 HD2 0.20 -0.46 0.07 -0.04 1.69 1.46 1qkhA8 LYS 70 HD3 0.10 0.14 -0.12 -0.04 1.68 1.76 1qkhA8 LYS 70 HE2 0.08 0.09 -0.01 -0.04 2.99 3.10 1qkhA8 LYS 70 HE3 0.10 0.05 -0.01 -0.04 2.99 3.09 1qkhA8 LEU 71 H 0.26 -0.20 0.31 -0.55 8.37 8.19 1qkhA8 LEU 71 HA -0.14 0.11 0.42 -0.75 4.35 3.99 1qkhA8 LEU 71 HB2 -0.12 0.04 0.17 -0.04 1.64 1.68 1qkhA8 LEU 71 HB3 -0.05 0.28 -0.36 -0.04 1.64 1.48 1qkhA8 LEU 71 HG 0.22 -0.06 -0.19 -0.04 1.64 1.57 1qkhA8 LEU 71 HD13 -0.05 0.00 -0.16 -0.04 0.93 0.68 1qkhA8 LEU 71 HD23 0.08 0.03 -0.08 -0.04 0.89 0.89 1qkhA8 GLY 72 H 0.28 -0.02 0.23 -0.55 8.43 8.37 1qkhA8 GLY 72 HA2 0.31 0.32 0.33 -0.51 4.01 4.46 1qkhA8 GLY 72 HA3 0.29 0.17 0.38 -0.51 4.01 4.34 1qkhA8 GLU 73 H 0.20 -0.09 -0.31 -0.55 8.60 7.85 1qkhA8 GLU 73 HA -0.24 0.15 0.53 -0.75 4.29 3.97 1qkhA8 GLU 73 HB2 -0.36 -0.04 0.14 -0.04 2.09 1.78 1qkhA8 GLU 73 HB3 -0.57 0.06 0.16 -0.04 1.99 1.60 1qkhA8 GLU 73 HG2 -0.81 -0.04 -0.08 -0.04 2.34 1.37 1qkhA8 GLU 73 HG3 -0.86 -0.17 -0.08 -0.04 2.34 1.20 1qkhA8 PHE 74 H 0.39 0.08 -0.44 -0.55 8.34 7.83 1qkhA8 PHE 74 HA -0.04 0.19 0.71 -0.75 4.62 4.72 1qkhA8 PHE 74 HB2 -0.06 0.11 0.04 -0.04 3.15 3.20 1qkhA8 PHE 74 HB3 -0.03 0.00 0.04 -0.04 3.06 3.03 1qkhA8 PHE 74 HD2 -0.01 -0.09 -0.15 -0.04 7.28 6.99 1qkhA8 PHE 74 HE2 0.02 -0.14 -0.19 -0.04 7.38 7.03 1qkhA8 PHE 74 HZ 0.01 -0.14 -0.36 -0.04 7.32 6.79 1qkhA8 ALA 75 H 0.05 0.05 -0.23 -0.55 8.40 7.72 1qkhA8 ALA 75 HA -0.09 0.20 0.74 -0.75 4.34 4.44 1qkhA8 ALA 75 HB3 -0.34 0.02 0.06 -0.04 1.41 1.10 1qkhA8 PRO 76 HA 0.12 -0.09 0.54 -0.51 4.44 4.51 1qkhA8 PRO 76 HB2 0.00 -0.02 0.22 -0.04 2.28 2.44 1qkhA8 PRO 76 HB3 0.00 0.11 0.18 -0.04 2.02 2.27 1qkhA8 PRO 76 HG2 -0.04 0.02 -0.04 -0.04 2.03 1.93 1qkhA8 PRO 76 HG3 -0.08 0.11 -0.02 -0.04 2.03 2.00 1qkhA8 PRO 76 HD2 -0.04 0.16 -0.33 -0.04 3.68 3.44 1qkhA8 PRO 76 HD3 -0.04 -0.06 -0.83 -0.04 3.65 2.68 1qkhA8 THR 77 H -0.02 0.46 -0.56 -0.55 8.28 7.61 1qkhA8 THR 77 HA 0.01 0.16 0.58 -0.75 4.39 4.39 1qkhA8 THR 77 HB -0.03 0.01 -0.07 -0.04 4.32 4.19 1qkhA8 THR 77 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 1qkhA8 ARG 78 H 0.18 0.11 -0.15 -0.55 8.46 8.05 1qkhA8 ARG 78 HA 0.06 0.20 0.75 -0.75 4.34 4.60 1qkhA8 ARG 78 HB2 0.10 -0.04 -0.19 -0.04 1.90 1.73 1qkhA8 ARG 78 HB3 0.16 0.03 0.14 -0.04 1.80 2.09 1qkhA8 ARG 78 HG2 0.04 0.01 0.01 -0.04 1.67 1.69 1qkhA8 ARG 78 HG3 0.04 0.06 0.03 -0.04 1.67 1.76 1qkhA8 ARG 78 HD2 0.07 -0.01 0.00 -0.04 3.22 3.24 1qkhA8 ARG 78 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.20 1qkhA8 THR 79 H 0.07 0.20 -0.20 -0.55 8.28 7.80 1qkhA8 THR 79 HA 0.05 0.00 0.29 -0.75 4.39 3.97 1qkhA8 THR 79 HB -0.01 0.21 0.06 -0.04 4.32 4.54 1qkhA8 THR 79 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 1qkhA8 TYR 80 H 0.17 0.06 -0.11 -0.55 8.29 7.86 1qkhA8 TYR 80 HA 0.03 0.28 0.64 -0.75 4.56 4.76 1qkhA8 TYR 80 HB2 0.01 -0.12 0.09 -0.04 3.06 3.00 1qkhA8 TYR 80 HB3 0.03 -0.10 0.06 -0.04 2.98 2.93 1qkhA8 TYR 80 HD2 0.03 -0.18 -0.10 -0.04 7.15 6.86 1qkhA8 TYR 80 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76