============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 2 0.840 1.957 -19.902 1.009 -99.200 -91.000 HIS 20 0.900 -4.306 9.523 4.796 -99.200 -91.000 TRP 23 1.040 -2.513 13.661 -0.754 -99.200 -91.000 TRP6 23 1.020 -2.666 14.463 -2.953 -99.200 -91.000 HIS 24 0.900 -1.527 19.009 -3.717 -99.200 -91.000 HIS 31 0.900 -11.254 9.096 4.191 -99.200 -91.000 HIS 36 0.900 -8.877 3.349 -5.919 -99.200 -91.000 HIS 45 0.900 -4.390 -7.880 5.236 -99.200 -91.000 PHE 47 1.000 -9.370 -11.718 -3.424 -99.200 -91.000 PHE 64 1.000 1.085 -2.316 -3.702 -99.200 -91.000 HIS 74 0.900 -0.150 16.337 -6.979 -99.200 -91.000 HIS 80 0.900 13.149 13.220 5.437 -99.200 -91.000 HIS 83 0.900 11.884 10.466 -1.203 -99.200 -91.000 HIS 84 0.900 9.973 5.181 6.729 -99.200 -91.000 PHE 93 1.000 7.648 -5.271 -5.793 -99.200 -91.000 HIS 94 0.900 11.371 -7.909 -3.323 -99.200 -91.000 HIS 95 0.900 9.038 -9.044 2.732 -99.200 -91.000 HIS 101 0.900 7.068 -16.655 -8.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p68A15 MET 1 HA -0.01 -0.06 0.22 -0.75 4.52 3.92 1p68A15 MET 1 HB2 0.19 0.04 0.08 -0.04 2.15 2.42 1p68A15 MET 1 HB3 -0.03 0.00 -0.07 -0.04 2.03 1.89 1p68A15 MET 1 HG2 0.01 -0.02 0.07 -0.04 2.63 2.65 1p68A15 MET 1 HG3 0.05 0.02 0.04 -0.04 2.56 2.63 1p68A15 MET 1 HE3 -0.02 -0.00 0.03 -0.04 2.10 2.07 1p68A15 TYR 2 H 0.34 0.38 0.06 -0.55 8.29 8.52 1p68A15 TYR 2 HA -0.01 0.03 0.88 -0.75 4.56 4.70 1p68A15 TYR 2 HB2 0.00 0.18 0.24 -0.04 3.06 3.45 1p68A15 TYR 2 HB3 -0.00 -0.13 0.12 -0.04 2.98 2.93 1p68A15 TYR 2 HD2 -0.00 -0.06 0.04 -0.04 7.15 7.08 1p68A15 TYR 2 HE2 -0.00 -0.07 0.02 -0.04 6.85 6.75 1p68A15 GLY 3 H -0.01 0.28 -0.06 -0.55 8.43 8.10 1p68A15 GLY 3 HA2 0.01 0.20 0.79 -0.51 4.01 4.49 1p68A15 GLY 3 HA3 0.00 0.11 0.21 -0.51 4.01 3.83 1p68A15 LYS 4 H -0.04 0.18 0.14 -0.55 8.42 8.15 1p68A15 LYS 4 HA -0.05 0.17 0.69 -0.75 4.32 4.38 1p68A15 LYS 4 HB2 -0.05 0.08 0.13 -0.04 1.87 1.99 1p68A15 LYS 4 HB3 -0.06 0.06 0.08 -0.04 1.79 1.84 1p68A15 LYS 4 HG2 -0.04 0.06 0.02 -0.04 1.46 1.46 1p68A15 LYS 4 HG3 -0.03 -0.12 0.15 -0.04 1.46 1.42 1p68A15 LYS 4 HD2 -0.04 0.06 0.04 -0.04 1.69 1.71 1p68A15 LYS 4 HD3 -0.03 0.02 0.05 -0.04 1.68 1.68 1p68A15 LYS 4 HE2 -0.03 -0.11 0.13 -0.04 2.99 2.94 1p68A15 LYS 4 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 1p68A15 LEU 5 H -0.03 0.15 -0.21 -0.55 8.37 7.74 1p68A15 LEU 5 HA -0.01 0.10 0.33 -0.75 4.35 4.01 1p68A15 LEU 5 HB2 0.02 0.03 0.05 -0.04 1.64 1.70 1p68A15 LEU 5 HB3 -0.01 0.01 -0.10 -0.04 1.64 1.49 1p68A15 LEU 5 HG 0.04 0.12 0.16 -0.04 1.64 1.93 1p68A15 LEU 5 HD13 0.06 -0.07 -0.08 -0.04 0.93 0.80 1p68A15 LEU 5 HD23 0.01 -0.02 0.09 -0.04 0.89 0.92 1p68A15 ASN 6 H -0.14 0.20 -0.92 -0.55 8.53 7.11 1p68A15 ASN 6 HA -0.34 0.02 0.37 -0.75 4.76 4.05 1p68A15 ASN 6 HB2 -0.53 -0.03 0.01 -0.04 2.88 2.29 1p68A15 ASN 6 HB3 -0.76 0.05 0.07 -0.04 2.79 2.11 1p68A15 ASN 6 HD21 -0.06 -0.05 0.02 -0.04 7.03 6.89 1p68A15 ASN 6 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.69 1p68A15 ASP 7 H -0.06 0.46 -0.09 -0.55 8.40 8.16 1p68A15 ASP 7 HA 0.00 0.02 0.35 -0.75 4.63 4.24 1p68A15 ASP 7 HB2 -0.02 0.00 0.18 -0.04 2.71 2.84 1p68A15 ASP 7 HB3 -0.01 0.06 0.05 -0.04 2.70 2.76 1p68A15 LEU 8 H -0.01 0.26 -0.73 -0.55 8.37 7.35 1p68A15 LEU 8 HA 0.03 0.09 0.61 -0.75 4.35 4.32 1p68A15 LEU 8 HB2 0.07 -0.03 0.07 -0.04 1.64 1.71 1p68A15 LEU 8 HB3 0.05 0.14 0.06 -0.04 1.64 1.85 1p68A15 LEU 8 HG 0.20 0.00 0.03 -0.04 1.64 1.84 1p68A15 LEU 8 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1p68A15 LEU 8 HD23 0.14 -0.00 0.02 -0.04 0.89 1.01 1p68A15 LEU 9 H 0.00 0.33 0.03 -0.55 8.37 8.20 1p68A15 LEU 9 HA 0.00 0.01 0.42 -0.75 4.35 4.02 1p68A15 LEU 9 HB2 0.14 0.08 0.23 -0.04 1.64 2.05 1p68A15 LEU 9 HB3 0.25 -0.08 0.01 -0.04 1.64 1.78 1p68A15 LEU 9 HG 0.01 0.07 -0.04 -0.04 1.64 1.64 1p68A15 LEU 9 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 1p68A15 LEU 9 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.77 1p68A15 GLU 10 H 0.05 0.54 -0.35 -0.55 8.60 8.30 1p68A15 GLU 10 HA 0.05 -0.01 0.32 -0.75 4.29 3.90 1p68A15 GLU 10 HB2 0.04 0.13 0.07 -0.04 2.09 2.28 1p68A15 GLU 10 HB3 0.02 0.04 -0.03 -0.04 1.99 1.98 1p68A15 GLU 10 HG2 0.03 0.02 -0.03 -0.04 2.34 2.31 1p68A15 GLU 10 HG3 0.04 -0.06 0.02 -0.04 2.34 2.29 1p68A15 ASP 11 H 0.01 0.33 -0.26 -0.55 8.40 7.93 1p68A15 ASP 11 HA -0.01 0.02 0.35 -0.75 4.63 4.24 1p68A15 ASP 11 HB2 -0.01 0.22 0.15 -0.04 2.71 3.03 1p68A15 ASP 11 HB3 -0.03 -0.01 -0.05 -0.04 2.70 2.57 1p68A15 LEU 12 H -0.01 0.32 -0.28 -0.55 8.37 7.85 1p68A15 LEU 12 HA -0.02 0.02 0.35 -0.75 4.35 3.95 1p68A15 LEU 12 HB2 -0.06 -0.01 0.05 -0.04 1.64 1.59 1p68A15 LEU 12 HB3 -0.04 0.11 0.19 -0.04 1.64 1.86 1p68A15 LEU 12 HG -0.00 -0.01 -0.42 -0.04 1.64 1.16 1p68A15 LEU 12 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.74 1p68A15 LEU 12 HD23 -0.02 -0.04 0.10 -0.04 0.89 0.88 1p68A15 GLN 13 H 0.00 0.59 -0.00 -0.55 8.47 8.52 1p68A15 GLN 13 HA 0.02 -0.03 0.36 -0.75 4.36 3.96 1p68A15 GLN 13 HB2 0.00 0.01 0.10 -0.04 2.15 2.21 1p68A15 GLN 13 HB3 0.01 0.13 0.08 -0.04 2.02 2.20 1p68A15 GLN 13 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 1p68A15 GLN 13 HG3 0.01 -0.07 0.03 -0.04 2.39 2.31 1p68A15 GLN 13 HE21 0.00 0.06 -0.09 -0.04 6.97 6.91 1p68A15 GLN 13 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61 1p68A15 GLU 14 H 0.00 0.56 -0.35 -0.55 8.60 8.26 1p68A15 GLU 14 HA 0.00 0.02 0.57 -0.75 4.29 4.13 1p68A15 GLU 14 HB2 -0.00 0.13 0.08 -0.04 2.09 2.26 1p68A15 GLU 14 HB3 -0.01 0.06 0.02 -0.04 1.99 2.02 1p68A15 GLU 14 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1p68A15 GLU 14 HG3 -0.01 -0.06 0.11 -0.04 2.34 2.33 1p68A15 VAL 15 H -0.01 0.61 -0.09 -0.55 8.24 8.20 1p68A15 VAL 15 HA -0.04 0.00 0.45 -0.75 4.13 3.79 1p68A15 VAL 15 HB -0.06 0.22 0.14 -0.04 2.12 2.39 1p68A15 VAL 15 HG13 0.01 -0.07 0.09 -0.04 0.97 0.95 1p68A15 VAL 15 HG23 -0.15 -0.03 -0.00 -0.04 0.95 0.72 1p68A15 LEU 16 H 0.04 0.44 -0.42 -0.55 8.37 7.88 1p68A15 LEU 16 HA 0.09 -0.03 0.40 -0.75 4.35 4.05 1p68A15 LEU 16 HB2 0.10 0.37 0.15 -0.04 1.64 2.21 1p68A15 LEU 16 HB3 0.17 -0.10 -0.04 -0.04 1.64 1.63 1p68A15 LEU 16 HG 0.05 -0.06 0.04 -0.04 1.64 1.63 1p68A15 LEU 16 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.88 1p68A15 LEU 16 HD23 0.04 0.00 -0.02 -0.04 0.89 0.88 1p68A15 LYS 17 H 0.06 0.36 -0.33 -0.55 8.42 7.95 1p68A15 LYS 17 HA -0.05 -0.04 0.29 -0.75 4.32 3.77 1p68A15 LYS 17 HB2 -0.02 0.07 0.19 -0.04 1.87 2.08 1p68A15 LYS 17 HB3 0.01 0.06 0.05 -0.04 1.79 1.86 1p68A15 LYS 17 HG2 -0.07 -0.06 0.05 -0.04 1.46 1.34 1p68A15 LYS 17 HG3 -0.08 -0.02 0.05 -0.04 1.46 1.37 1p68A15 LYS 17 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1p68A15 LYS 17 HD3 -0.02 0.04 0.00 -0.04 1.68 1.66 1p68A15 LYS 17 HE2 0.01 0.04 -0.15 -0.04 2.99 2.85 1p68A15 LYS 17 HE3 -0.00 -0.04 -0.16 -0.04 2.99 2.75 1p68A15 ASN 18 H 0.07 0.33 -0.65 -0.55 8.53 7.74 1p68A15 ASN 18 HA 0.07 0.05 0.41 -0.75 4.76 4.54 1p68A15 ASN 18 HB2 0.06 0.35 0.19 -0.04 2.88 3.44 1p68A15 ASN 18 HB3 0.09 -0.12 -0.03 -0.04 2.79 2.69 1p68A15 ASN 18 HD21 0.08 0.04 0.06 -0.04 7.03 7.16 1p68A15 ASN 18 HD22 0.10 -0.01 -0.01 -0.04 7.74 7.79 1p68A15 LEU 19 H 0.12 0.29 -0.00 -0.55 8.37 8.24 1p68A15 LEU 19 HA 0.15 -0.06 0.19 -0.75 4.35 3.88 1p68A15 LEU 19 HB2 0.10 -0.05 0.03 -0.04 1.64 1.68 1p68A15 LEU 19 HB3 0.10 0.14 0.25 -0.04 1.64 2.09 1p68A15 LEU 19 HG 0.09 -0.08 -0.38 -0.04 1.64 1.23 1p68A15 LEU 19 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1p68A15 LEU 19 HD23 -0.24 -0.00 -0.10 -0.04 0.89 0.51 1p68A15 HIS 20 H 0.33 0.53 -0.40 -0.55 8.41 8.33 1p68A15 HIS 20 HA 0.32 -0.03 0.31 -0.75 4.63 4.47 1p68A15 HIS 20 HB2 0.06 0.30 0.01 -0.04 3.26 3.59 1p68A15 HIS 20 HB3 0.08 -0.15 -0.16 -0.04 3.20 2.94 1p68A15 HIS 20 HD2 0.03 0.27 -0.50 -0.04 6.97 6.72 1p68A15 HIS 20 HE1 -0.15 -0.01 -0.10 -0.04 7.75 7.45 1p68A15 LYS 21 H 0.17 0.62 -0.27 -0.55 8.42 8.39 1p68A15 LYS 21 HA 0.05 0.13 0.73 -0.75 4.32 4.47 1p68A15 LYS 21 HB2 0.05 0.03 0.09 -0.04 1.87 2.00 1p68A15 LYS 21 HB3 0.02 -0.03 0.19 -0.04 1.79 1.93 1p68A15 LYS 21 HG2 0.09 0.16 0.09 -0.04 1.46 1.76 1p68A15 LYS 21 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 1p68A15 LYS 21 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1p68A15 LYS 21 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 1p68A15 LYS 21 HE2 0.10 0.21 -0.53 -0.04 2.99 2.72 1p68A15 LYS 21 HE3 0.17 -0.07 -0.47 -0.04 2.99 2.58 1p68A15 ASN 22 H 0.12 0.46 -0.31 -0.55 8.53 8.25 1p68A15 ASN 22 HA -0.03 0.14 0.53 -0.75 4.76 4.64 1p68A15 ASN 22 HB2 0.08 -0.02 -0.10 -0.04 2.88 2.80 1p68A15 ASN 22 HB3 0.04 -0.22 0.17 -0.04 2.79 2.73 1p68A15 ASN 22 HD21 -0.01 -0.18 -0.07 -0.04 7.03 6.73 1p68A15 ASN 22 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 1p68A15 TRP 23 H 0.16 0.29 0.08 -0.55 7.97 7.96 1p68A15 TRP 23 HA 0.05 0.04 0.51 -0.75 4.62 4.46 1p68A15 TRP 23 HB2 -0.01 -0.10 0.01 -0.04 3.23 3.09 1p68A15 TRP 23 HB3 -0.02 0.19 -0.03 -0.04 3.23 3.34 1p68A15 TRP 23 HD1 -0.06 0.12 0.04 -0.04 7.22 7.28 1p68A15 TRP 23 HE1 -0.01 -0.21 -0.16 -0.04 10.20 9.78 1p68A15 TRP 23 HE3 0.01 0.16 -0.13 -0.04 7.59 7.58 1p68A15 TRP 23 HZ2 -0.03 -0.10 -0.12 -0.04 7.44 7.14 1p68A15 TRP 23 HZ3 -0.96 0.17 -0.01 -0.04 7.13 6.29 1p68A15 TRP 23 HH2 -0.47 0.01 -0.06 -0.04 7.19 6.63 1p68A15 HIS 24 H -0.71 -0.00 -0.21 -0.55 8.41 6.94 1p68A15 HIS 24 HA -0.44 0.26 0.46 -0.75 4.63 4.15 1p68A15 HIS 24 HB2 -1.30 0.38 0.13 -0.04 3.26 2.43 1p68A15 HIS 24 HB3 -3.83 -0.22 -0.12 -0.04 3.20 -1.01 1p68A15 HIS 24 HD2 -0.45 -0.13 -0.10 -0.04 6.97 6.24 1p68A15 HIS 24 HE1 0.02 -0.00 0.02 -0.04 7.75 7.75 1p68A15 GLY 25 H -1.26 0.06 0.02 -0.55 8.43 6.71 1p68A15 GLY 25 HA2 -0.38 0.29 0.94 -0.51 4.01 4.35 1p68A15 GLY 25 HA3 -0.33 -0.08 0.38 -0.51 4.01 3.47 1p68A15 GLY 26 H -0.03 -0.04 0.14 -0.55 8.43 7.95 1p68A15 GLY 26 HA2 0.03 0.43 0.94 -0.51 4.01 4.90 1p68A15 GLY 26 HA3 0.04 -0.08 0.45 -0.51 4.01 3.91 1p68A15 LYS 27 H 0.12 0.20 0.21 -0.55 8.42 8.39 1p68A15 LYS 27 HA 0.36 0.18 0.81 -0.75 4.32 4.91 1p68A15 LYS 27 HB2 0.15 0.09 0.06 -0.04 1.87 2.13 1p68A15 LYS 27 HB3 0.08 0.04 0.12 -0.04 1.79 1.99 1p68A15 LYS 27 HG2 0.01 0.00 -0.16 -0.04 1.46 1.27 1p68A15 LYS 27 HG3 0.11 -0.04 0.07 -0.04 1.46 1.55 1p68A15 LYS 27 HD2 -0.11 0.04 0.01 -0.04 1.69 1.58 1p68A15 LYS 27 HD3 -0.12 0.03 -0.02 -0.04 1.68 1.53 1p68A15 LYS 27 HE2 -0.53 0.00 -0.01 -0.04 2.99 2.41 1p68A15 LYS 27 HE3 -0.26 0.05 -0.01 -0.04 2.99 2.73 1p68A15 ASP 28 H 0.14 0.07 0.05 -0.55 8.40 8.12 1p68A15 ASP 28 HA 0.17 0.15 0.43 -0.75 4.63 4.62 1p68A15 ASP 28 HB2 0.11 -0.08 0.13 -0.04 2.71 2.83 1p68A15 ASP 28 HB3 0.10 0.12 0.04 -0.04 2.70 2.91 1p68A15 ASN 29 H 0.25 0.06 -0.13 -0.55 8.53 8.16 1p68A15 ASN 29 HA 0.15 0.19 0.54 -0.75 4.76 4.88 1p68A15 ASN 29 HB2 0.67 -0.05 0.01 -0.04 2.88 3.47 1p68A15 ASN 29 HB3 0.49 0.10 0.05 -0.04 2.79 3.38 1p68A15 ASN 29 HD21 0.18 -0.10 0.02 -0.04 7.03 7.10 1p68A15 ASN 29 HD22 0.12 0.08 -0.00 -0.04 7.74 7.90 1p68A15 LEU 30 H 0.30 -0.00 -0.60 -0.55 8.37 7.52 1p68A15 LEU 30 HA -0.48 0.14 0.57 -0.75 4.35 3.81 1p68A15 LEU 30 HB2 0.38 0.29 0.23 -0.04 1.64 2.50 1p68A15 LEU 30 HB3 0.01 0.00 0.18 -0.04 1.64 1.79 1p68A15 LEU 30 HG -0.79 -0.01 -0.05 -0.04 1.64 0.75 1p68A15 LEU 30 HD13 -0.81 -0.01 -0.12 -0.04 0.93 -0.05 1p68A15 LEU 30 HD23 -0.58 0.02 -0.10 -0.04 0.89 0.19 1p68A15 HIS 31 H 0.17 0.68 -0.12 -0.55 8.41 8.60 1p68A15 HIS 31 HA 0.08 -0.02 0.38 -0.75 4.63 4.32 1p68A15 HIS 31 HB2 0.08 0.24 0.24 -0.04 3.26 3.78 1p68A15 HIS 31 HB3 0.03 0.04 -0.01 -0.04 3.20 3.22 1p68A15 HIS 31 HD2 0.05 -0.02 -0.01 -0.04 6.97 6.96 1p68A15 HIS 31 HE1 0.04 0.01 0.00 -0.04 7.75 7.75 1p68A15 ASP 32 H 0.04 0.21 -0.52 -0.55 8.40 7.58 1p68A15 ASP 32 HA -0.01 0.10 0.49 -0.75 4.63 4.46 1p68A15 ASP 32 HB2 -0.06 0.09 0.05 -0.04 2.71 2.76 1p68A15 ASP 32 HB3 -0.11 0.03 -0.02 -0.04 2.70 2.55 1p68A15 VAL 33 H -0.19 0.21 -0.31 -0.55 8.24 7.40 1p68A15 VAL 33 HA -0.29 0.17 0.73 -0.75 4.13 3.98 1p68A15 VAL 33 HB -0.53 0.07 0.13 -0.04 2.12 1.75 1p68A15 VAL 33 HG13 -0.52 0.00 0.05 -0.04 0.97 0.46 1p68A15 VAL 33 HG23 -0.37 0.05 0.11 -0.04 0.95 0.69 1p68A15 ASP 34 H -0.16 1.02 0.20 -0.55 8.40 8.92 1p68A15 ASP 34 HA -0.04 0.05 0.56 -0.75 4.63 4.45 1p68A15 ASP 34 HB2 -0.13 -0.01 0.05 -0.04 2.71 2.58 1p68A15 ASP 34 HB3 -0.05 0.11 0.03 -0.04 2.70 2.75 1p68A15 ASN 35 H 0.06 0.41 -0.28 -0.55 8.53 8.17 1p68A15 ASN 35 HA 0.10 -0.03 0.33 -0.75 4.76 4.41 1p68A15 ASN 35 HB2 0.13 0.14 0.19 -0.04 2.88 3.30 1p68A15 ASN 35 HB3 0.08 0.06 0.06 -0.04 2.79 2.95 1p68A15 ASN 35 HD21 0.07 -0.04 0.06 -0.04 7.03 7.08 1p68A15 ASN 35 HD22 0.03 -0.00 0.00 -0.04 7.74 7.72 1p68A15 HIS 36 H 0.12 0.20 -0.87 -0.55 8.41 7.33 1p68A15 HIS 36 HA -0.02 0.05 0.43 -0.75 4.63 4.34 1p68A15 HIS 36 HB2 -0.06 0.27 0.15 -0.04 3.26 3.57 1p68A15 HIS 36 HB3 -0.04 0.10 0.03 -0.04 3.20 3.25 1p68A15 HIS 36 HD2 -0.04 -0.03 -0.09 -0.04 6.97 6.77 1p68A15 HIS 36 HE1 -0.05 -0.02 0.00 -0.04 7.75 7.64 1p68A15 LEU 37 H 0.08 0.21 -0.15 -0.55 8.37 7.95 1p68A15 LEU 37 HA 0.08 0.06 0.46 -0.75 4.35 4.20 1p68A15 LEU 37 HB2 0.04 0.03 0.25 -0.04 1.64 1.93 1p68A15 LEU 37 HB3 0.05 -0.04 0.28 -0.04 1.64 1.89 1p68A15 LEU 37 HG 0.05 -0.02 0.01 -0.04 1.64 1.65 1p68A15 LEU 37 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.82 1p68A15 LEU 37 HD23 0.13 -0.01 0.12 -0.04 0.89 1.08 1p68A15 GLN 38 H 0.04 0.56 0.11 -0.55 8.47 8.64 1p68A15 GLN 38 HA -0.01 -0.03 0.34 -0.75 4.36 3.91 1p68A15 GLN 38 HB2 0.04 -0.01 0.07 -0.04 2.15 2.21 1p68A15 GLN 38 HB3 0.04 0.09 0.02 -0.04 2.02 2.12 1p68A15 GLN 38 HG2 -0.01 0.01 -0.18 -0.04 2.40 2.19 1p68A15 GLN 38 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.34 1p68A15 GLN 38 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1p68A15 GLN 38 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1p68A15 ASN 39 H 0.00 0.34 -0.72 -0.55 8.53 7.61 1p68A15 ASN 39 HA -0.04 0.00 0.40 -0.75 4.76 4.37 1p68A15 ASN 39 HB2 -0.03 0.25 0.14 -0.04 2.88 3.21 1p68A15 ASN 39 HB3 -0.08 0.13 0.04 -0.04 2.79 2.84 1p68A15 ASN 39 HD21 -0.09 0.00 -0.26 -0.04 7.03 6.64 1p68A15 ASN 39 HD22 -0.07 -0.03 -0.01 -0.04 7.74 7.59 1p68A15 VAL 40 H -0.02 0.60 -0.25 -0.55 8.24 8.01 1p68A15 VAL 40 HA -0.08 0.00 0.45 -0.75 4.13 3.75 1p68A15 VAL 40 HB 0.03 0.03 0.18 -0.04 2.12 2.32 1p68A15 VAL 40 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 1p68A15 VAL 40 HG23 0.03 -0.01 0.08 -0.04 0.95 1.01 1p68A15 ILE 41 H -0.07 0.44 -0.07 -0.55 8.25 8.00 1p68A15 ILE 41 HA -0.19 -0.03 0.31 -0.75 4.18 3.53 1p68A15 ILE 41 HB -0.22 0.19 0.07 -0.04 1.89 1.89 1p68A15 ILE 41 HG12 -0.07 0.11 0.01 -0.04 1.49 1.50 1p68A15 ILE 41 HG13 -0.09 -0.00 0.01 -0.04 1.21 1.08 1p68A15 ILE 41 HG23 -0.92 -0.02 -0.06 -0.04 0.93 -0.10 1p68A15 ILE 41 HD13 -0.03 -0.00 -0.01 -0.04 0.88 0.80 1p68A15 GLU 42 H -0.12 0.36 -0.54 -0.55 8.60 7.76 1p68A15 GLU 42 HA -0.05 0.03 0.52 -0.75 4.29 4.04 1p68A15 GLU 42 HB2 -0.04 0.17 0.09 -0.04 2.09 2.27 1p68A15 GLU 42 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.98 1p68A15 GLU 42 HG2 -0.08 0.10 0.05 -0.04 2.34 2.38 1p68A15 GLU 42 HG3 -0.03 0.02 0.03 -0.04 2.34 2.31 1p68A15 ASP 43 H -0.11 0.44 0.01 -0.55 8.40 8.20 1p68A15 ASP 43 HA -0.30 0.05 0.48 -0.75 4.63 4.11 1p68A15 ASP 43 HB2 -0.21 0.12 0.25 -0.04 2.71 2.83 1p68A15 ASP 43 HB3 -0.53 -0.10 -0.01 -0.04 2.70 2.03 1p68A15 ILE 44 H -0.05 0.73 -0.20 -0.55 8.25 8.18 1p68A15 ILE 44 HA 0.02 0.06 0.61 -0.75 4.18 4.11 1p68A15 ILE 44 HB 0.22 0.05 -0.04 -0.04 1.89 2.09 1p68A15 ILE 44 HG12 -0.02 0.32 -0.24 -0.04 1.49 1.50 1p68A15 ILE 44 HG13 0.04 -0.03 -0.22 -0.04 1.21 0.97 1p68A15 ILE 44 HG23 0.08 -0.01 -0.05 -0.04 0.93 0.91 1p68A15 ILE 44 HD13 0.02 -0.01 -0.22 -0.04 0.88 0.63 1p68A15 HIS 45 H 0.21 0.74 0.03 -0.55 8.41 8.85 1p68A15 HIS 45 HA 0.05 0.03 0.54 -0.75 4.63 4.50 1p68A15 HIS 45 HB2 0.03 0.08 0.22 -0.04 3.26 3.56 1p68A15 HIS 45 HB3 0.04 -0.03 0.06 -0.04 3.20 3.22 1p68A15 HIS 45 HD2 0.01 -0.18 -0.03 -0.04 6.97 6.72 1p68A15 HIS 45 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 1p68A15 ASP 46 H 0.19 0.57 -0.08 -0.55 8.40 8.53 1p68A15 ASP 46 HA 0.14 0.09 0.52 -0.75 4.63 4.62 1p68A15 ASP 46 HB2 0.32 0.12 0.13 -0.04 2.71 3.24 1p68A15 ASP 46 HB3 0.19 -0.06 0.07 -0.04 2.70 2.86 1p68A15 PHE 47 H 0.39 0.14 -0.68 -0.55 8.34 7.63 1p68A15 PHE 47 HA 0.02 -0.02 0.70 -0.75 4.62 4.57 1p68A15 PHE 47 HB2 0.04 0.25 0.20 -0.04 3.15 3.60 1p68A15 PHE 47 HB3 0.02 -0.20 -0.34 -0.04 3.06 2.50 1p68A15 PHE 47 HD2 0.02 -0.04 -0.32 -0.04 7.28 6.90 1p68A15 PHE 47 HE2 0.01 -0.00 -0.06 -0.04 7.38 7.28 1p68A15 PHE 47 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 1p68A15 MET 48 H 0.20 0.76 0.04 -0.55 8.47 8.92 1p68A15 MET 48 HA 0.09 -0.07 0.43 -0.75 4.52 4.22 1p68A15 MET 48 HB2 0.06 0.07 0.20 -0.04 2.15 2.44 1p68A15 MET 48 HB3 0.08 0.07 0.23 -0.04 2.03 2.36 1p68A15 MET 48 HG2 0.08 0.09 0.28 -0.04 2.63 3.03 1p68A15 MET 48 HG3 0.04 0.06 -0.02 -0.04 2.56 2.60 1p68A15 MET 48 HE3 -0.03 -0.04 -0.19 -0.04 2.10 1.80 1p68A15 GLN 49 H 0.09 0.12 -0.71 -0.55 8.47 7.43 1p68A15 GLN 49 HA 0.06 0.06 0.27 -0.75 4.36 4.00 1p68A15 GLN 49 HB2 0.06 0.10 0.03 -0.04 2.15 2.29 1p68A15 GLN 49 HB3 0.03 -0.01 -0.08 -0.04 2.02 1.92 1p68A15 GLN 49 HG2 0.04 -0.06 -0.02 -0.04 2.40 2.31 1p68A15 GLN 49 HG3 0.04 -0.02 0.01 -0.04 2.39 2.37 1p68A15 GLN 49 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1p68A15 GLN 49 HE22 0.02 0.00 0.00 -0.04 7.69 7.67 1p68A15 GLY 50 H 0.03 0.41 -0.19 -0.55 8.43 8.13 1p68A15 GLY 50 HA2 -0.02 -0.00 0.28 -0.51 4.01 3.76 1p68A15 GLY 50 HA3 -0.01 0.18 0.70 -0.51 4.01 4.37 1p68A15 GLY 51 H -0.05 0.16 0.21 -0.55 8.43 8.20 1p68A15 GLY 51 HA2 -0.19 0.06 0.41 -0.51 4.01 3.78 1p68A15 GLY 51 HA3 -0.35 0.08 0.38 -0.51 4.01 3.61 1p68A15 GLY 52 H -0.18 0.02 -0.10 -0.55 8.43 7.62 1p68A15 GLY 52 HA2 -0.10 0.15 0.22 -0.51 4.01 3.77 1p68A15 GLY 52 HA3 -0.29 0.11 0.45 -0.51 4.01 3.77 1p68A15 SER 53 H 0.05 0.32 -0.02 -0.55 8.46 8.26 1p68A15 SER 53 HA 0.25 -0.01 0.35 -0.75 4.49 4.32 1p68A15 SER 53 HB2 0.09 -0.02 0.04 -0.04 3.95 4.02 1p68A15 SER 53 HB3 0.11 0.16 -0.49 -0.04 3.93 3.66 1p68A15 GLY 54 H 0.02 0.12 -0.50 -0.55 8.43 7.53 1p68A15 GLY 54 HA2 0.01 0.13 0.59 -0.51 4.01 4.23 1p68A15 GLY 54 HA3 -0.02 0.12 0.31 -0.51 4.01 3.91 1p68A15 GLY 55 H 0.08 0.14 -0.31 -0.55 8.43 7.79 1p68A15 GLY 55 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 1p68A15 GLY 55 HA3 0.06 0.18 0.39 -0.51 4.01 4.13 1p68A15 LYS 56 H 0.16 0.34 0.12 -0.55 8.42 8.49 1p68A15 LYS 56 HA 0.04 0.16 0.77 -0.75 4.32 4.54 1p68A15 LYS 56 HB2 -0.14 0.03 0.08 -0.04 1.87 1.79 1p68A15 LYS 56 HB3 0.30 0.21 0.08 -0.04 1.79 2.34 1p68A15 LYS 56 HG2 -0.12 -0.14 -0.47 -0.04 1.46 0.69 1p68A15 LYS 56 HG3 -0.66 0.13 -0.16 -0.04 1.46 0.72 1p68A15 LYS 56 HD2 0.10 0.08 -0.03 -0.04 1.69 1.79 1p68A15 LYS 56 HD3 0.17 -0.05 0.15 -0.04 1.68 1.90 1p68A15 LYS 56 HE2 0.04 -0.09 -0.20 -0.04 2.99 2.70 1p68A15 LYS 56 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 1p68A15 LEU 57 H 0.07 0.23 0.08 -0.55 8.37 8.21 1p68A15 LEU 57 HA 0.08 0.04 0.32 -0.75 4.35 4.04 1p68A15 LEU 57 HB2 0.07 0.13 0.18 -0.04 1.64 1.98 1p68A15 LEU 57 HB3 0.07 0.06 -0.01 -0.04 1.64 1.72 1p68A15 LEU 57 HG 0.15 -0.02 0.06 -0.04 1.64 1.79 1p68A15 LEU 57 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 1p68A15 LEU 57 HD23 0.06 0.02 -0.27 -0.04 0.89 0.66 1p68A15 GLN 58 H 0.04 0.07 -0.92 -0.55 8.47 7.12 1p68A15 GLN 58 HA 0.05 0.18 0.66 -0.75 4.36 4.50 1p68A15 GLN 58 HB2 0.02 0.04 0.02 -0.04 2.15 2.19 1p68A15 GLN 58 HB3 0.03 -0.00 -0.03 -0.04 2.02 1.98 1p68A15 GLN 58 HG2 0.03 0.15 0.13 -0.04 2.40 2.66 1p68A15 GLN 58 HG3 0.01 0.01 -0.12 -0.04 2.39 2.25 1p68A15 GLN 58 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 1p68A15 GLN 58 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1p68A15 GLU 59 H 0.01 0.19 0.05 -0.55 8.60 8.31 1p68A15 GLU 59 HA -0.02 0.16 0.69 -0.75 4.29 4.37 1p68A15 GLU 59 HB2 -0.00 0.04 0.19 -0.04 2.09 2.28 1p68A15 GLU 59 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.95 1p68A15 GLU 59 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 1p68A15 GLU 59 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 1p68A15 MET 60 H -0.01 0.71 0.16 -0.55 8.47 8.79 1p68A15 MET 60 HA -0.04 0.10 0.50 -0.75 4.52 4.32 1p68A15 MET 60 HB2 -0.08 0.03 0.10 -0.04 2.15 2.16 1p68A15 MET 60 HB3 0.00 -0.05 -0.18 -0.04 2.03 1.76 1p68A15 MET 60 HG2 -0.11 -0.03 -0.10 -0.04 2.63 2.35 1p68A15 MET 60 HG3 -0.03 -0.05 0.06 -0.04 2.56 2.50 1p68A15 MET 60 HE3 -0.11 0.01 -0.01 -0.04 2.10 1.94 1p68A15 MET 61 H 0.04 0.18 -0.63 -0.55 8.47 7.51 1p68A15 MET 61 HA 0.39 0.01 0.37 -0.75 4.52 4.54 1p68A15 MET 61 HB2 0.25 0.09 0.19 -0.04 2.15 2.65 1p68A15 MET 61 HB3 0.05 0.14 0.10 -0.04 2.03 2.28 1p68A15 MET 61 HG2 -0.08 0.02 -0.14 -0.04 2.63 2.39 1p68A15 MET 61 HG3 -0.33 -0.14 -0.12 -0.04 2.56 1.93 1p68A15 MET 61 HE3 0.16 0.02 0.05 -0.04 2.10 2.28 1p68A15 LYS 62 H -0.11 0.32 -0.34 -0.55 8.42 7.73 1p68A15 LYS 62 HA -0.31 0.02 0.38 -0.75 4.32 3.66 1p68A15 LYS 62 HB2 -0.09 0.11 0.12 -0.04 1.87 1.97 1p68A15 LYS 62 HB3 -0.08 0.08 -0.04 -0.04 1.79 1.71 1p68A15 LYS 62 HG2 -0.10 -0.06 0.05 -0.04 1.46 1.31 1p68A15 LYS 62 HG3 -0.12 -0.01 0.04 -0.04 1.46 1.33 1p68A15 LYS 62 HD2 -0.05 0.05 0.03 -0.04 1.69 1.68 1p68A15 LYS 62 HD3 -0.05 -0.00 0.00 -0.04 1.68 1.59 1p68A15 LYS 62 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 1p68A15 LYS 62 HE3 -0.07 -0.03 -0.00 -0.04 2.99 2.86 1p68A15 GLU 63 H -0.10 0.22 -0.74 -0.55 8.60 7.44 1p68A15 GLU 63 HA 0.01 0.05 0.41 -0.75 4.29 4.00 1p68A15 GLU 63 HB2 -0.06 0.02 0.14 -0.04 2.09 2.14 1p68A15 GLU 63 HB3 -0.01 0.18 0.13 -0.04 1.99 2.25 1p68A15 GLU 63 HG2 -0.11 0.06 0.04 -0.04 2.34 2.28 1p68A15 GLU 63 HG3 -0.01 -0.09 -0.01 -0.04 2.34 2.19 1p68A15 PHE 64 H -0.12 0.43 -0.21 -0.55 8.34 7.89 1p68A15 PHE 64 HA 0.00 0.09 0.67 -0.75 4.62 4.62 1p68A15 PHE 64 HB2 0.02 -0.07 0.07 -0.04 3.15 3.14 1p68A15 PHE 64 HB3 0.01 0.03 0.09 -0.04 3.06 3.15 1p68A15 PHE 64 HD2 0.03 -0.05 -0.25 -0.04 7.28 6.97 1p68A15 PHE 64 HE2 0.07 -0.03 -0.05 -0.04 7.38 7.33 1p68A15 PHE 64 HZ 0.18 -0.04 0.03 -0.04 7.32 7.45 1p68A15 GLN 65 H -0.85 0.44 -0.04 -0.55 8.47 7.48 1p68A15 GLN 65 HA -0.04 0.07 0.55 -0.75 4.36 4.18 1p68A15 GLN 65 HB2 -0.94 0.06 0.05 -0.04 2.15 1.28 1p68A15 GLN 65 HB3 -0.37 0.04 0.02 -0.04 2.02 1.67 1p68A15 GLN 65 HG2 -0.13 -0.01 -0.08 -0.04 2.40 2.15 1p68A15 GLN 65 HG3 -0.06 -0.04 0.02 -0.04 2.39 2.27 1p68A15 GLN 65 HE21 -0.16 -0.02 -0.03 -0.04 6.97 6.71 1p68A15 GLN 65 HE22 -0.22 0.03 -0.02 -0.04 7.69 7.43 1p68A15 GLN 66 H -0.18 0.62 -0.13 -0.55 8.47 8.23 1p68A15 GLN 66 HA -0.09 0.02 0.39 -0.75 4.36 3.93 1p68A15 GLN 66 HB2 -0.08 0.10 0.14 -0.04 2.15 2.27 1p68A15 GLN 66 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 1p68A15 GLN 66 HG2 -0.08 0.02 -0.06 -0.04 2.40 2.24 1p68A15 GLN 66 HG3 -0.10 -0.12 0.04 -0.04 2.39 2.18 1p68A15 GLN 66 HE21 -0.07 -0.01 0.04 -0.04 6.97 6.88 1p68A15 GLN 66 HE22 -0.05 -0.00 -0.00 -0.04 7.69 7.60 1p68A15 VAL 67 H -0.04 0.24 -0.60 -0.55 8.24 7.29 1p68A15 VAL 67 HA -0.16 0.06 0.37 -0.75 4.13 3.64 1p68A15 VAL 67 HB 0.00 0.15 0.05 -0.04 2.12 2.28 1p68A15 VAL 67 HG13 -0.12 -0.05 -0.22 -0.04 0.97 0.54 1p68A15 VAL 67 HG23 0.01 0.01 0.15 -0.04 0.95 1.08 1p68A15 LEU 68 H -0.02 0.33 -0.31 -0.55 8.37 7.83 1p68A15 LEU 68 HA 0.00 -0.00 0.44 -0.75 4.35 4.03 1p68A15 LEU 68 HB2 0.03 0.19 0.12 -0.04 1.64 1.94 1p68A15 LEU 68 HB3 0.04 -0.04 0.10 -0.04 1.64 1.70 1p68A15 LEU 68 HG 0.05 -0.06 -0.04 -0.04 1.64 1.55 1p68A15 LEU 68 HD13 0.10 0.04 0.02 -0.04 0.93 1.05 1p68A15 LEU 68 HD23 0.08 0.01 -0.21 -0.04 0.89 0.73 1p68A15 ASP 69 H -0.07 0.33 -0.88 -0.55 8.40 7.24 1p68A15 ASP 69 HA 0.00 0.05 0.47 -0.75 4.63 4.40 1p68A15 ASP 69 HB2 -0.06 0.01 0.21 -0.04 2.71 2.82 1p68A15 ASP 69 HB3 -0.07 0.02 0.11 -0.04 2.70 2.72 1p68A15 GLU 70 H -0.15 0.37 0.01 -0.55 8.60 8.29 1p68A15 GLU 70 HA -0.05 0.08 0.31 -0.75 4.29 3.87 1p68A15 GLU 70 HB2 -0.38 0.02 0.13 -0.04 2.09 1.82 1p68A15 GLU 70 HB3 -0.78 0.01 -0.03 -0.04 1.99 1.14 1p68A15 GLU 70 HG2 -0.72 -0.02 -0.01 -0.04 2.34 1.54 1p68A15 GLU 70 HG3 -1.33 -0.00 -0.06 -0.04 2.34 0.91 1p68A15 LEU 71 H -0.07 0.13 -0.65 -0.55 8.37 7.24 1p68A15 LEU 71 HA 0.61 0.13 0.50 -0.75 4.35 4.84 1p68A15 LEU 71 HB2 0.06 -0.02 0.02 -0.04 1.64 1.66 1p68A15 LEU 71 HB3 0.04 -0.06 0.16 -0.04 1.64 1.75 1p68A15 LEU 71 HG 0.19 0.07 -0.33 -0.04 1.64 1.53 1p68A15 LEU 71 HD13 0.22 -0.02 -0.12 -0.04 0.93 0.98 1p68A15 LEU 71 HD23 0.09 -0.01 0.03 -0.04 0.89 0.96 1p68A15 ASN 72 H 0.10 0.71 0.15 -0.55 8.53 8.95 1p68A15 ASN 72 HA 0.12 -0.08 0.40 -0.75 4.76 4.45 1p68A15 ASN 72 HB2 0.08 0.13 0.22 -0.04 2.88 3.27 1p68A15 ASN 72 HB3 0.07 0.04 0.02 -0.04 2.79 2.88 1p68A15 ASN 72 HD21 0.09 0.05 0.21 -0.04 7.03 7.34 1p68A15 ASN 72 HD22 0.15 -0.03 0.05 -0.04 7.74 7.86 1p68A15 ASN 73 H 0.17 0.38 -0.71 -0.55 8.53 7.82 1p68A15 ASN 73 HA 0.05 0.04 0.60 -0.75 4.76 4.70 1p68A15 ASN 73 HB2 0.09 0.03 0.08 -0.04 2.88 3.04 1p68A15 ASN 73 HB3 0.28 0.03 -0.01 -0.04 2.79 3.06 1p68A15 ASN 73 HD21 0.14 0.02 0.01 -0.04 7.03 7.15 1p68A15 ASN 73 HD22 -0.00 -0.05 0.03 -0.04 7.74 7.68 1p68A15 HIS 74 H 0.27 0.62 -0.41 -0.55 8.41 8.35 1p68A15 HIS 74 HA 0.09 0.05 0.64 -0.75 4.63 4.65 1p68A15 HIS 74 HB2 0.49 0.33 0.29 -0.04 3.26 4.34 1p68A15 HIS 74 HB3 0.06 -0.23 0.40 -0.04 3.20 3.39 1p68A15 HIS 74 HD2 0.17 -0.08 -0.35 -0.04 6.97 6.66 1p68A15 HIS 74 HE1 -0.14 -0.09 0.02 -0.04 7.75 7.50 1p68A15 LEU 75 H 0.10 0.18 -0.06 -0.55 8.37 8.04 1p68A15 LEU 75 HA 0.07 0.13 0.37 -0.75 4.35 4.16 1p68A15 LEU 75 HB2 0.02 0.12 0.17 -0.04 1.64 1.91 1p68A15 LEU 75 HB3 -0.02 -0.09 0.08 -0.04 1.64 1.57 1p68A15 LEU 75 HG -0.10 -0.09 0.04 -0.04 1.64 1.45 1p68A15 LEU 75 HD13 0.00 -0.05 -0.23 -0.04 0.93 0.62 1p68A15 LEU 75 HD23 0.07 0.06 0.07 -0.04 0.89 1.05 1p68A15 GLN 76 H -0.01 0.31 0.25 -0.55 8.47 8.48 1p68A15 GLN 76 HA -0.03 0.09 0.41 -0.75 4.36 4.07 1p68A15 GLN 76 HB2 -0.17 0.01 0.12 -0.04 2.15 2.07 1p68A15 GLN 76 HB3 -0.12 -0.08 -0.00 -0.04 2.02 1.78 1p68A15 GLN 76 HG2 -0.15 -0.01 0.12 -0.04 2.40 2.32 1p68A15 GLN 76 HG3 -0.33 0.27 0.17 -0.04 2.39 2.46 1p68A15 GLN 76 HE21 -0.19 0.01 0.06 -0.04 6.97 6.81 1p68A15 GLN 76 HE22 -0.09 -0.05 0.03 -0.04 7.69 7.54 1p68A15 GLY 77 H -0.03 0.01 -0.04 -0.55 8.43 7.83 1p68A15 GLY 77 HA2 -0.02 0.11 0.36 -0.51 4.01 3.95 1p68A15 GLY 77 HA3 -0.03 0.10 0.39 -0.51 4.01 3.95 1p68A15 GLY 78 H -0.01 0.15 -0.02 -0.55 8.43 8.00 1p68A15 GLY 78 HA2 0.04 0.23 0.81 -0.51 4.01 4.58 1p68A15 GLY 78 HA3 0.02 0.10 0.39 -0.51 4.01 4.02 1p68A15 LYS 79 H -0.06 0.28 -0.04 -0.55 8.42 8.05 1p68A15 LYS 79 HA -0.27 0.08 0.37 -0.75 4.32 3.75 1p68A15 LYS 79 HB2 -0.79 0.06 0.06 -0.04 1.87 1.16 1p68A15 LYS 79 HB3 -0.22 0.09 0.10 -0.04 1.79 1.73 1p68A15 LYS 79 HG2 -0.45 0.03 -0.20 -0.04 1.46 0.79 1p68A15 LYS 79 HG3 -0.22 0.09 -0.03 -0.04 1.46 1.26 1p68A15 LYS 79 HD2 0.04 -0.34 0.00 -0.04 1.69 1.35 1p68A15 LYS 79 HD3 0.07 0.09 -0.02 -0.04 1.68 1.78 1p68A15 LYS 79 HE2 -0.07 0.06 -0.00 -0.04 2.99 2.94 1p68A15 LYS 79 HE3 -0.02 -0.06 -0.14 -0.04 2.99 2.74 1p68A15 HIS 80 H 0.05 0.10 -0.43 -0.55 8.41 7.58 1p68A15 HIS 80 HA 0.03 0.08 0.34 -0.75 4.63 4.34 1p68A15 HIS 80 HB2 0.00 -0.01 0.03 -0.04 3.26 3.24 1p68A15 HIS 80 HB3 0.03 0.05 -0.05 -0.04 3.20 3.19 1p68A15 HIS 80 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.92 1p68A15 HIS 80 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.72 1p68A15 THR 81 H 0.11 0.31 -0.22 -0.55 8.28 7.93 1p68A15 THR 81 HA 0.15 0.05 0.38 -0.75 4.39 4.22 1p68A15 THR 81 HB 0.08 0.23 0.14 -0.04 4.32 4.73 1p68A15 THR 81 HG23 0.11 0.05 -0.58 -0.04 1.22 0.76 1p68A15 VAL 82 H 0.07 0.36 -0.08 -0.55 8.24 8.04 1p68A15 VAL 82 HA 0.12 -0.00 0.37 -0.75 4.13 3.86 1p68A15 VAL 82 HB 0.08 0.06 0.08 -0.04 2.12 2.30 1p68A15 VAL 82 HG13 0.13 -0.01 -0.01 -0.04 0.97 1.04 1p68A15 VAL 82 HG23 0.11 0.03 -0.13 -0.04 0.95 0.92 1p68A15 HIS 83 H 0.08 0.77 -0.04 -0.55 8.41 8.67 1p68A15 HIS 83 HA 0.03 -0.01 0.36 -0.75 4.63 4.26 1p68A15 HIS 83 HB2 -0.03 0.09 0.14 -0.04 3.26 3.42 1p68A15 HIS 83 HB3 -0.02 -0.03 -0.02 -0.04 3.20 3.08 1p68A15 HIS 83 HD2 -0.14 -0.02 -0.07 -0.04 6.97 6.69 1p68A15 HIS 83 HE1 -0.01 0.03 0.02 -0.04 7.75 7.75 1p68A15 HIS 84 H 0.25 0.53 -0.42 -0.55 8.41 8.22 1p68A15 HIS 84 HA 0.07 0.05 0.56 -0.75 4.63 4.56 1p68A15 HIS 84 HB2 0.11 0.21 0.20 -0.04 3.26 3.73 1p68A15 HIS 84 HB3 0.08 0.00 0.20 -0.04 3.20 3.44 1p68A15 HIS 84 HD2 0.06 -0.01 -0.01 -0.04 6.97 6.97 1p68A15 HIS 84 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 1p68A15 ILE 85 H 0.16 0.89 0.21 -0.55 8.25 8.96 1p68A15 ILE 85 HA 0.00 0.01 0.42 -0.75 4.18 3.85 1p68A15 ILE 85 HB 0.06 0.14 0.10 -0.04 1.89 2.15 1p68A15 ILE 85 HG12 0.05 -0.08 -0.01 -0.04 1.49 1.42 1p68A15 ILE 85 HG13 0.05 -0.02 -0.51 -0.04 1.21 0.68 1p68A15 ILE 85 HG23 0.11 -0.01 0.07 -0.04 0.93 1.06 1p68A15 ILE 85 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.81 1p68A15 GLU 86 H 0.12 1.01 -0.20 -0.55 8.60 8.98 1p68A15 GLU 86 HA 0.08 -0.02 0.66 -0.75 4.29 4.25 1p68A15 GLU 86 HB2 0.06 -0.05 0.05 -0.04 2.09 2.11 1p68A15 GLU 86 HB3 0.10 -0.05 0.07 -0.04 1.99 2.06 1p68A15 GLU 86 HG2 0.18 -0.13 -0.50 -0.04 2.34 1.84 1p68A15 GLU 86 HG3 0.11 0.09 0.18 -0.04 2.34 2.68 1p68A15 GLN 87 H 0.11 0.51 -0.16 -0.55 8.47 8.39 1p68A15 GLN 87 HA 0.04 0.00 0.44 -0.75 4.36 4.09 1p68A15 GLN 87 HB2 0.13 0.22 0.38 -0.04 2.15 2.83 1p68A15 GLN 87 HB3 0.08 -0.07 0.06 -0.04 2.02 2.04 1p68A15 GLN 87 HG2 0.00 -0.05 0.05 -0.04 2.40 2.37 1p68A15 GLN 87 HG3 0.00 -0.07 0.07 -0.04 2.39 2.35 1p68A15 GLN 87 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1p68A15 GLN 87 HE22 -0.03 -0.04 -0.10 -0.04 7.69 7.48 1p68A15 ASN 88 H 0.08 0.40 -0.50 -0.55 8.53 7.97 1p68A15 ASN 88 HA 0.03 0.09 0.54 -0.75 4.76 4.66 1p68A15 ASN 88 HB2 -0.01 0.09 0.18 -0.04 2.88 3.10 1p68A15 ASN 88 HB3 -0.03 -0.08 -0.08 -0.04 2.79 2.56 1p68A15 ASN 88 HD21 -0.13 -0.02 -0.06 -0.04 7.03 6.79 1p68A15 ASN 88 HD22 -0.09 -0.04 -0.12 -0.04 7.74 7.45 1p68A15 ILE 89 H 0.05 0.79 0.05 -0.55 8.25 8.59 1p68A15 ILE 89 HA -0.00 -0.01 0.50 -0.75 4.18 3.92 1p68A15 ILE 89 HB 0.09 0.40 0.32 -0.04 1.89 2.66 1p68A15 ILE 89 HG12 0.21 0.00 -0.02 -0.04 1.49 1.64 1p68A15 ILE 89 HG13 -0.01 -0.09 0.07 -0.04 1.21 1.14 1p68A15 ILE 89 HG23 0.28 -0.03 -0.13 -0.04 0.93 1.01 1p68A15 ILE 89 HD13 0.07 0.02 0.00 -0.04 0.88 0.93 1p68A15 LYS 90 H 0.09 0.75 0.09 -0.55 8.42 8.79 1p68A15 LYS 90 HA 0.08 -0.03 0.40 -0.75 4.32 4.01 1p68A15 LYS 90 HB2 0.03 0.14 0.07 -0.04 1.87 2.07 1p68A15 LYS 90 HB3 -0.05 -0.06 0.06 -0.04 1.79 1.69 1p68A15 LYS 90 HG2 0.05 -0.07 0.19 -0.04 1.46 1.59 1p68A15 LYS 90 HG3 0.01 -0.05 -0.03 -0.04 1.46 1.35 1p68A15 LYS 90 HD2 -0.06 -0.04 0.04 -0.04 1.69 1.59 1p68A15 LYS 90 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1p68A15 LYS 90 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.86 1p68A15 LYS 90 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.90 1p68A15 GLU 91 H 0.09 0.20 -0.98 -0.55 8.60 7.36 1p68A15 GLU 91 HA 0.27 0.06 0.63 -0.75 4.29 4.50 1p68A15 GLU 91 HB2 0.05 0.16 0.13 -0.04 2.09 2.40 1p68A15 GLU 91 HB3 0.01 0.11 0.12 -0.04 1.99 2.19 1p68A15 GLU 91 HG2 -0.09 -0.12 0.20 -0.04 2.34 2.29 1p68A15 GLU 91 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 1p68A15 ILE 92 H 0.10 0.48 -0.42 -0.55 8.25 7.86 1p68A15 ILE 92 HA -0.06 0.07 0.59 -0.75 4.18 4.02 1p68A15 ILE 92 HB -0.09 0.14 0.37 -0.04 1.89 2.26 1p68A15 ILE 92 HG12 -0.09 -0.11 0.02 -0.04 1.49 1.26 1p68A15 ILE 92 HG13 -0.07 -0.06 -0.04 -0.04 1.21 1.00 1p68A15 ILE 92 HG23 -0.41 -0.04 -0.14 -0.04 0.93 0.29 1p68A15 ILE 92 HD13 -0.05 -0.02 -0.12 -0.04 0.88 0.65 1p68A15 PHE 93 H 0.31 0.47 -0.01 -0.55 8.34 8.55 1p68A15 PHE 93 HA 0.02 -0.01 0.34 -0.75 4.62 4.21 1p68A15 PHE 93 HB2 0.32 -0.02 0.10 -0.04 3.15 3.51 1p68A15 PHE 93 HB3 0.37 0.09 0.12 -0.04 3.06 3.60 1p68A15 PHE 93 HD2 0.09 -0.06 -0.05 -0.04 7.28 7.22 1p68A15 PHE 93 HE2 0.07 0.00 -0.01 -0.04 7.38 7.39 1p68A15 PHE 93 HZ -0.13 -0.01 -0.04 -0.04 7.32 7.10 1p68A15 HIS 94 H 0.22 0.19 -0.93 -0.55 8.41 7.34 1p68A15 HIS 94 HA -0.84 0.06 0.37 -0.75 4.63 3.47 1p68A15 HIS 94 HB2 -0.00 0.12 0.06 -0.04 3.26 3.40 1p68A15 HIS 94 HB3 -0.05 0.02 0.06 -0.04 3.20 3.19 1p68A15 HIS 94 HD2 0.33 0.04 0.02 -0.04 6.97 7.31 1p68A15 HIS 94 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.68 1p68A15 HIS 95 H 0.05 0.36 0.02 -0.55 8.41 8.30 1p68A15 HIS 95 HA 0.00 0.06 0.41 -0.75 4.63 4.35 1p68A15 HIS 95 HB2 -0.00 0.10 0.13 -0.04 3.26 3.44 1p68A15 HIS 95 HB3 -0.01 -0.06 0.13 -0.04 3.20 3.22 1p68A15 HIS 95 HD2 0.03 -0.09 -0.17 -0.04 6.97 6.69 1p68A15 HIS 95 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.69 1p68A15 LEU 96 H -0.01 0.23 -0.98 -0.55 8.37 7.06 1p68A15 LEU 96 HA 0.03 0.09 0.69 -0.75 4.35 4.40 1p68A15 LEU 96 HB2 0.02 0.02 0.17 -0.04 1.64 1.80 1p68A15 LEU 96 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.58 1p68A15 LEU 96 HG -0.07 0.28 -0.29 -0.04 1.64 1.52 1p68A15 LEU 96 HD13 -0.29 -0.03 -0.14 -0.04 0.93 0.43 1p68A15 LEU 96 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 1p68A15 GLU 97 H -0.12 1.06 0.25 -0.55 8.60 9.24 1p68A15 GLU 97 HA 0.02 -0.00 0.49 -0.75 4.29 4.04 1p68A15 GLU 97 HB2 -0.29 0.23 0.20 -0.04 2.09 2.18 1p68A15 GLU 97 HB3 -0.09 -0.01 0.07 -0.04 1.99 1.91 1p68A15 GLU 97 HG2 0.06 -0.06 0.04 -0.04 2.34 2.33 1p68A15 GLU 97 HG3 0.11 -0.00 0.06 -0.04 2.34 2.47 1p68A15 GLU 98 H -0.03 0.16 -0.68 -0.55 8.60 7.50 1p68A15 GLU 98 HA -0.02 0.11 0.62 -0.75 4.29 4.24 1p68A15 GLU 98 HB2 0.04 0.03 0.13 -0.04 2.09 2.25 1p68A15 GLU 98 HB3 0.00 -0.04 -0.06 -0.04 1.99 1.85 1p68A15 GLU 98 HG2 -0.04 -0.04 -0.01 -0.04 2.34 2.21 1p68A15 GLU 98 HG3 -0.05 0.10 -0.01 -0.04 2.34 2.34 1p68A15 LEU 99 H 0.04 0.21 -0.35 -0.55 8.37 7.72 1p68A15 LEU 99 HA 0.14 0.06 0.45 -0.75 4.35 4.25 1p68A15 LEU 99 HB2 0.07 0.13 0.22 -0.04 1.64 2.02 1p68A15 LEU 99 HB3 0.06 0.03 0.23 -0.04 1.64 1.93 1p68A15 LEU 99 HG 0.23 0.11 -0.12 -0.04 1.64 1.82 1p68A15 LEU 99 HD13 0.16 -0.07 0.03 -0.04 0.93 1.01 1p68A15 LEU 99 HD23 0.08 0.01 -0.00 -0.04 0.89 0.94 1p68A15 VAL 100 H 0.03 0.29 -0.03 -0.55 8.24 7.97 1p68A15 VAL 100 HA -0.12 0.10 0.33 -0.75 4.13 3.69 1p68A15 VAL 100 HB 0.01 0.01 -0.01 -0.04 2.12 2.09 1p68A15 VAL 100 HG13 -0.04 -0.03 -0.27 -0.04 0.97 0.59 1p68A15 VAL 100 HG23 0.03 0.07 0.03 -0.04 0.95 1.04 1p68A15 HIS 101 H 0.09 0.10 -0.55 -0.55 8.41 7.51 1p68A15 HIS 101 HA -0.04 -0.01 0.37 -0.75 4.63 4.20 1p68A15 HIS 101 HB2 -0.03 0.22 0.17 -0.04 3.26 3.59 1p68A15 HIS 101 HB3 -0.02 0.03 0.05 -0.04 3.20 3.22 1p68A15 HIS 101 HD2 -0.01 -0.00 -0.16 -0.04 6.97 6.75 1p68A15 HIS 101 HE1 -0.01 -0.04 -0.00 -0.04 7.75 7.66 1p68A15 ARG 102 H 0.10 0.31 -0.47 -0.55 8.46 7.84 1p68A15 ARG 102 HA 0.12 0.04 0.30 -0.75 4.34 4.04 1p68A15 ARG 102 HB2 0.16 0.24 0.19 -0.04 1.90 2.45 1p68A15 ARG 102 HB3 0.31 -0.07 0.08 -0.04 1.80 2.08 1p68A15 ARG 102 HG2 0.09 -0.06 0.03 -0.04 1.67 1.69 1p68A15 ARG 102 HG3 0.08 -0.03 -0.02 -0.04 1.67 1.66 1p68A15 ARG 102 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.11 1p68A15 ARG 102 HD3 0.05 0.22 -0.00 -0.04 3.22 3.45