============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 3 1.000 12.779 13.355 -6.520 -99.200 -91.000 PHE 6 1.000 2.538 8.360 -5.551 -99.200 -91.000 HIS 26 0.900 -15.065 0.831 4.068 -99.200 -91.000 HIS 33 0.900 -10.413 1.094 1.919 -99.200 -91.000 HIS 79 0.900 -13.907 13.141 -0.335 -99.200 -91.000 TYR 80 0.840 -5.989 8.885 -1.761 -99.200 -91.000 HIS 100 0.900 14.125 4.278 -7.322 -99.200 -91.000 TYR 102 0.840 10.289 7.124 -11.695 -99.200 -91.000 HIS 107 0.900 10.447 3.788 -4.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k77A1 MET 1 H -0.05 0.00 0.05 -0.55 8.47 7.92 2k77A1 MET 1 HA -0.04 -0.07 0.20 -0.75 4.52 3.86 2k77A1 MET 1 HB2 -0.03 -0.00 -0.02 -0.04 2.15 2.05 2k77A1 MET 1 HB3 -0.01 -0.01 -0.02 -0.04 2.03 1.95 2k77A1 MET 1 HG2 -0.01 0.00 0.03 -0.04 2.63 2.61 2k77A1 MET 1 HG3 0.01 0.00 0.01 -0.04 2.56 2.54 2k77A1 MET 1 HE3 0.02 0.00 0.03 -0.04 2.10 2.12 2k77A1 MET 2 H -0.06 0.23 0.15 -0.55 8.47 8.24 2k77A1 MET 2 HA -0.46 0.18 0.60 -0.75 4.52 4.09 2k77A1 MET 2 HB2 -0.14 0.10 -0.14 -0.04 2.15 1.93 2k77A1 MET 2 HB3 -0.08 -0.03 -0.03 -0.04 2.03 1.86 2k77A1 MET 2 HG2 -0.09 0.03 -0.06 -0.04 2.63 2.46 2k77A1 MET 2 HG3 -0.08 -0.03 -0.19 -0.04 2.56 2.21 2k77A1 MET 2 HE3 -0.04 0.02 -0.07 -0.04 2.10 1.97 2k77A1 PHE 3 H -0.44 0.21 0.05 -0.55 8.34 7.60 2k77A1 PHE 3 HA -0.01 0.18 0.34 -0.75 4.62 4.37 2k77A1 PHE 3 HB2 -0.08 0.00 0.12 -0.04 3.15 3.16 2k77A1 PHE 3 HB3 -0.08 0.00 -0.16 -0.04 3.06 2.79 2k77A1 PHE 3 HD2 -0.07 0.01 -0.10 -0.04 7.28 7.09 2k77A1 PHE 3 HE2 -0.06 0.02 -0.09 -0.04 7.38 7.21 2k77A1 PHE 3 HZ -0.06 0.04 -0.11 -0.04 7.32 7.15 2k77A1 GLY 4 H 0.09 0.59 -0.05 -0.55 8.43 8.52 2k77A1 GLY 4 HA2 0.13 0.06 0.41 -0.51 4.01 4.09 2k77A1 GLY 4 HA3 0.09 0.03 0.33 -0.51 4.01 3.95 2k77A1 ARG 5 H 0.13 0.61 -0.53 -0.55 8.46 8.11 2k77A1 ARG 5 HA 0.20 0.11 0.77 -0.75 4.34 4.67 2k77A1 ARG 5 HB2 0.14 0.05 -0.20 -0.04 1.90 1.85 2k77A1 ARG 5 HB3 0.16 0.08 0.03 -0.04 1.80 2.03 2k77A1 ARG 5 HG2 0.13 -0.08 -0.25 -0.04 1.67 1.43 2k77A1 ARG 5 HG3 0.11 0.01 0.02 -0.04 1.67 1.77 2k77A1 ARG 5 HD2 0.09 -0.04 -0.06 -0.04 3.22 3.17 2k77A1 ARG 5 HD3 0.10 0.02 -0.04 -0.04 3.22 3.26 2k77A1 PHE 6 H 0.30 0.25 0.17 -0.55 8.34 8.51 2k77A1 PHE 6 HA 0.08 0.13 0.95 -0.75 4.62 5.03 2k77A1 PHE 6 HB2 0.03 0.03 0.05 -0.04 3.15 3.22 2k77A1 PHE 6 HB3 0.04 -0.08 0.01 -0.04 3.06 2.99 2k77A1 PHE 6 HD2 0.05 -0.07 -0.24 -0.04 7.28 6.98 2k77A1 PHE 6 HE2 0.04 0.00 -0.11 -0.04 7.38 7.28 2k77A1 PHE 6 HZ 0.04 0.08 0.00 -0.04 7.32 7.40 2k77A1 THR 7 H 0.08 0.54 0.23 -0.55 8.28 8.58 2k77A1 THR 7 HA -0.19 0.21 0.48 -0.75 4.39 4.14 2k77A1 THR 7 HB -0.11 -0.00 0.18 -0.04 4.32 4.35 2k77A1 THR 7 HG23 -0.18 0.08 -0.11 -0.04 1.22 0.97 2k77A1 GLU 8 H -0.07 0.24 0.19 -0.55 8.60 8.40 2k77A1 GLU 8 HA 0.01 0.16 0.51 -0.75 4.29 4.21 2k77A1 GLU 8 HB2 -0.03 0.09 0.16 -0.04 2.09 2.27 2k77A1 GLU 8 HB3 -0.03 -0.02 0.14 -0.04 1.99 2.05 2k77A1 GLU 8 HG2 -0.00 -0.02 -0.07 -0.04 2.34 2.21 2k77A1 GLU 8 HG3 -0.00 0.03 0.08 -0.04 2.34 2.41 2k77A1 ARG 9 H -0.01 0.07 -0.12 -0.55 8.46 7.85 2k77A1 ARG 9 HA 0.02 0.18 0.46 -0.75 4.34 4.24 2k77A1 ARG 9 HB2 0.03 -0.13 0.12 -0.04 1.90 1.87 2k77A1 ARG 9 HB3 0.02 -0.02 0.10 -0.04 1.80 1.86 2k77A1 ARG 9 HG2 -0.01 -0.03 0.11 -0.04 1.67 1.70 2k77A1 ARG 9 HG3 0.01 0.05 0.07 -0.04 1.67 1.76 2k77A1 ARG 9 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 2k77A1 ARG 9 HD3 -0.00 0.11 0.01 -0.04 3.22 3.30 2k77A1 ALA 10 H 0.07 0.06 -0.29 -0.55 8.40 7.70 2k77A1 ALA 10 HA 0.11 0.00 0.38 -0.75 4.34 4.08 2k77A1 ALA 10 HB3 0.25 -0.02 -0.02 -0.04 1.41 1.59 2k77A1 GLN 11 H 0.10 0.65 -0.11 -0.55 8.47 8.56 2k77A1 GLN 11 HA 0.00 0.01 0.38 -0.75 4.36 4.00 2k77A1 GLN 11 HB2 0.03 0.07 0.13 -0.04 2.15 2.34 2k77A1 GLN 11 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 2k77A1 GLN 11 HG2 0.01 -0.03 0.00 -0.04 2.40 2.35 2k77A1 GLN 11 HG3 0.11 0.00 -0.09 -0.04 2.39 2.38 2k77A1 GLN 11 HE21 0.05 0.19 -0.41 -0.04 6.97 6.77 2k77A1 GLN 11 HE22 0.02 -0.03 -0.06 -0.04 7.69 7.58 2k77A1 LYS 12 H 0.03 0.40 -0.36 -0.55 8.42 7.93 2k77A1 LYS 12 HA 0.01 0.06 0.48 -0.75 4.32 4.11 2k77A1 LYS 12 HB2 0.01 0.10 0.14 -0.04 1.87 2.08 2k77A1 LYS 12 HB3 0.02 0.08 0.17 -0.04 1.79 2.01 2k77A1 LYS 12 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 2k77A1 LYS 12 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 2k77A1 LYS 12 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 2k77A1 LYS 12 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 2k77A1 LYS 12 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 2k77A1 LYS 12 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2k77A1 VAL 13 H 0.04 0.31 -0.11 -0.55 8.24 7.93 2k77A1 VAL 13 HA 0.02 0.16 0.37 -0.75 4.13 3.93 2k77A1 VAL 13 HB 0.03 -0.01 -0.28 -0.04 2.12 1.82 2k77A1 VAL 13 HG13 0.04 -0.01 0.11 -0.04 0.97 1.07 2k77A1 VAL 13 HG23 0.07 0.02 -0.09 -0.04 0.95 0.91 2k77A1 LEU 14 H 0.03 0.49 -0.20 -0.55 8.37 8.15 2k77A1 LEU 14 HA 0.03 -0.02 0.46 -0.75 4.35 4.07 2k77A1 LEU 14 HB2 -0.02 0.12 0.10 -0.04 1.64 1.80 2k77A1 LEU 14 HB3 0.04 -0.01 0.01 -0.04 1.64 1.65 2k77A1 LEU 14 HG 0.03 0.10 -0.03 -0.04 1.64 1.69 2k77A1 LEU 14 HD13 -0.36 -0.01 -0.10 -0.04 0.93 0.42 2k77A1 LEU 14 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.85 2k77A1 ALA 15 H 0.01 0.57 -0.10 -0.55 8.40 8.33 2k77A1 ALA 15 HA -0.00 0.03 0.56 -0.75 4.34 4.18 2k77A1 ALA 15 HB3 0.00 0.03 0.12 -0.04 1.41 1.53 2k77A1 LEU 16 H 0.00 0.62 -0.08 -0.55 8.37 8.36 2k77A1 LEU 16 HA -0.01 0.03 0.50 -0.75 4.35 4.12 2k77A1 LEU 16 HB2 0.01 0.08 0.21 -0.04 1.64 1.90 2k77A1 LEU 16 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 2k77A1 LEU 16 HG 0.00 0.04 0.04 -0.04 1.64 1.68 2k77A1 LEU 16 HD13 0.01 -0.03 -0.24 -0.04 0.93 0.63 2k77A1 LEU 16 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2k77A1 ALA 17 H 0.00 0.54 -0.16 -0.55 8.40 8.23 2k77A1 ALA 17 HA 0.01 0.07 0.45 -0.75 4.34 4.11 2k77A1 ALA 17 HB3 -0.01 0.00 -0.04 -0.04 1.41 1.32 2k77A1 GLN 18 H -0.04 0.38 -0.37 -0.55 8.47 7.89 2k77A1 GLN 18 HA -0.13 -0.00 0.49 -0.75 4.36 3.96 2k77A1 GLN 18 HB2 -0.06 -0.00 0.08 -0.04 2.15 2.13 2k77A1 GLN 18 HB3 -0.04 0.21 0.16 -0.04 2.02 2.31 2k77A1 GLN 18 HG2 -0.05 0.03 -0.19 -0.04 2.40 2.15 2k77A1 GLN 18 HG3 -0.08 -0.09 0.02 -0.04 2.39 2.20 2k77A1 GLN 18 HE21 -0.05 -0.04 -0.00 -0.04 6.97 6.84 2k77A1 GLN 18 HE22 -0.03 0.04 0.01 -0.04 7.69 7.67 2k77A1 GLU 19 H -0.03 0.44 -0.08 -0.55 8.60 8.39 2k77A1 GLU 19 HA -0.03 0.03 0.42 -0.75 4.29 3.97 2k77A1 GLU 19 HB2 -0.01 0.04 0.12 -0.04 2.09 2.19 2k77A1 GLU 19 HB3 -0.01 0.07 0.17 -0.04 1.99 2.18 2k77A1 GLU 19 HG2 -0.01 -0.01 -0.10 -0.04 2.34 2.18 2k77A1 GLU 19 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 2k77A1 GLU 20 H -0.01 0.67 -0.12 -0.55 8.60 8.59 2k77A1 GLU 20 HA 0.00 0.05 0.46 -0.75 4.29 4.04 2k77A1 GLU 20 HB2 0.03 0.05 0.11 -0.04 2.09 2.25 2k77A1 GLU 20 HB3 0.04 -0.06 -0.01 -0.04 1.99 1.91 2k77A1 GLU 20 HG2 0.00 0.09 -0.02 -0.04 2.34 2.37 2k77A1 GLU 20 HG3 0.00 -0.05 -0.22 -0.04 2.34 2.03 2k77A1 ALA 21 H -0.07 0.52 -0.13 -0.55 8.40 8.18 2k77A1 ALA 21 HA -0.23 -0.03 0.51 -0.75 4.34 3.84 2k77A1 ALA 21 HB3 -0.40 0.01 0.12 -0.04 1.41 1.11 2k77A1 LEU 22 H -0.06 0.56 -0.15 -0.55 8.37 8.17 2k77A1 LEU 22 HA -0.02 -0.04 0.39 -0.75 4.35 3.94 2k77A1 LEU 22 HB2 -0.03 0.12 0.14 -0.04 1.64 1.83 2k77A1 LEU 22 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 2k77A1 LEU 22 HG -0.06 0.11 0.06 -0.04 1.64 1.71 2k77A1 LEU 22 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 2k77A1 LEU 22 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.73 2k77A1 ARG 23 H -0.01 0.45 -0.17 -0.55 8.46 8.18 2k77A1 ARG 23 HA 0.00 0.04 0.54 -0.75 4.34 4.17 2k77A1 ARG 23 HB2 -0.00 0.03 0.12 -0.04 1.90 2.01 2k77A1 ARG 23 HB3 0.00 0.04 0.19 -0.04 1.80 1.98 2k77A1 ARG 23 HG2 0.01 0.01 -0.18 -0.04 1.67 1.47 2k77A1 ARG 23 HG3 0.00 -0.02 0.05 -0.04 1.67 1.67 2k77A1 ARG 23 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.13 2k77A1 ARG 23 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2k77A1 LEU 24 H 0.02 0.58 -0.04 -0.55 8.37 8.38 2k77A1 LEU 24 HA 0.05 0.05 0.50 -0.75 4.35 4.19 2k77A1 LEU 24 HB2 -0.02 0.09 0.17 -0.04 1.64 1.84 2k77A1 LEU 24 HB3 0.04 0.04 0.06 -0.04 1.64 1.74 2k77A1 LEU 24 HG -0.01 0.03 0.01 -0.04 1.64 1.63 2k77A1 LEU 24 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.85 2k77A1 LEU 24 HD23 -0.15 -0.02 -0.08 -0.04 0.89 0.60 2k77A1 GLY 25 H 0.06 0.25 -0.54 -0.55 8.43 7.65 2k77A1 GLY 25 HA2 0.04 0.08 0.31 -0.51 4.01 3.93 2k77A1 GLY 25 HA3 0.06 -0.05 0.67 -0.51 4.01 4.18 2k77A1 HIS 26 H 0.13 0.72 0.10 -0.55 8.41 8.82 2k77A1 HIS 26 HA -0.02 0.14 0.64 -0.75 4.63 4.63 2k77A1 HIS 26 HB2 -0.11 0.04 0.15 -0.04 3.26 3.30 2k77A1 HIS 26 HB3 -0.10 -0.10 0.01 -0.04 3.20 2.96 2k77A1 HIS 26 HD2 0.05 -0.05 -0.67 -0.04 6.97 6.25 2k77A1 HIS 26 HE1 0.07 0.04 -0.05 -0.04 7.75 7.77 2k77A1 ASN 27 H -0.01 0.28 -0.01 -0.55 8.53 8.25 2k77A1 ASN 27 HA -0.06 0.12 0.56 -0.75 4.76 4.62 2k77A1 ASN 27 HB2 -0.01 0.08 0.07 -0.04 2.88 2.98 2k77A1 ASN 27 HB3 -0.05 0.25 0.06 -0.04 2.79 3.02 2k77A1 ASN 27 HD21 -0.05 0.13 -0.12 -0.04 7.03 6.95 2k77A1 ASN 27 HD22 -0.03 -0.09 -0.03 -0.04 7.74 7.55 2k77A1 ASN 28 H -0.07 0.21 -0.54 -0.55 8.53 7.58 2k77A1 ASN 28 HA -0.07 0.13 0.83 -0.75 4.76 4.89 2k77A1 ASN 28 HB2 0.01 -0.06 -0.13 -0.04 2.88 2.67 2k77A1 ASN 28 HB3 0.04 0.13 -0.16 -0.04 2.79 2.76 2k77A1 ASN 28 HD21 0.03 -0.07 -0.17 -0.04 7.03 6.78 2k77A1 ASN 28 HD22 0.39 0.10 -0.06 -0.04 7.74 8.13 2k77A1 ILE 29 H -0.22 0.78 0.30 -0.55 8.25 8.56 2k77A1 ILE 29 HA -0.32 0.10 0.85 -0.75 4.18 4.06 2k77A1 ILE 29 HB -0.91 0.02 0.07 -0.04 1.89 1.02 2k77A1 ILE 29 HG12 -0.27 0.10 -0.26 -0.04 1.49 1.02 2k77A1 ILE 29 HG13 -0.34 -0.01 -0.26 -0.04 1.21 0.56 2k77A1 ILE 29 HG23 -0.31 -0.04 -0.16 -0.04 0.93 0.39 2k77A1 ILE 29 HD13 -0.35 0.01 -0.15 -0.04 0.88 0.34 2k77A1 GLY 30 H 0.54 0.20 0.14 -0.55 8.43 8.76 2k77A1 GLY 30 HA2 0.08 0.10 0.81 -0.51 4.01 4.49 2k77A1 GLY 30 HA3 0.13 0.09 0.37 -0.51 4.01 4.09 2k77A1 THR 31 H 0.04 0.17 0.15 -0.55 8.28 8.09 2k77A1 THR 31 HA 0.04 0.18 0.45 -0.75 4.39 4.32 2k77A1 THR 31 HB 0.02 0.12 0.08 -0.04 4.32 4.51 2k77A1 THR 31 HG23 0.04 0.06 -0.02 -0.04 1.22 1.26 2k77A1 GLU 32 H -0.04 0.04 -0.10 -0.55 8.60 7.96 2k77A1 GLU 32 HA -0.10 0.11 0.33 -0.75 4.29 3.88 2k77A1 GLU 32 HB2 -0.35 0.19 -0.07 -0.04 2.09 1.82 2k77A1 GLU 32 HB3 -0.14 0.06 0.06 -0.04 1.99 1.93 2k77A1 GLU 32 HG2 -0.20 -0.31 -0.00 -0.04 2.34 1.78 2k77A1 GLU 32 HG3 -0.36 0.27 0.00 -0.04 2.34 2.21 2k77A1 HIS 33 H -0.11 0.03 -0.28 -0.55 8.41 7.51 2k77A1 HIS 33 HA -0.07 0.14 0.42 -0.75 4.63 4.37 2k77A1 HIS 33 HB2 -0.11 -0.07 0.21 -0.04 3.26 3.25 2k77A1 HIS 33 HB3 -0.10 0.21 0.16 -0.04 3.20 3.42 2k77A1 HIS 33 HD2 -0.15 0.02 -0.14 -0.04 6.97 6.66 2k77A1 HIS 33 HE1 -0.12 0.06 -0.00 -0.04 7.75 7.65 2k77A1 ILE 34 H 0.04 0.35 -0.18 -0.55 8.25 7.90 2k77A1 ILE 34 HA 0.03 0.10 0.49 -0.75 4.18 4.05 2k77A1 ILE 34 HB 0.05 0.06 0.14 -0.04 1.89 2.10 2k77A1 ILE 34 HG12 0.07 0.02 -0.05 -0.04 1.49 1.49 2k77A1 ILE 34 HG13 0.03 0.08 -0.03 -0.04 1.21 1.24 2k77A1 ILE 34 HG23 0.08 -0.00 -0.13 -0.04 0.93 0.83 2k77A1 ILE 34 HD13 0.16 -0.02 -0.09 -0.04 0.88 0.89 2k77A1 LEU 35 H -0.00 0.54 -0.07 -0.55 8.37 8.29 2k77A1 LEU 35 HA 0.01 0.00 0.39 -0.75 4.35 4.00 2k77A1 LEU 35 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.59 2k77A1 LEU 35 HB3 -0.03 0.09 0.11 -0.04 1.64 1.76 2k77A1 LEU 35 HG -0.02 0.03 -0.21 -0.04 1.64 1.40 2k77A1 LEU 35 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 2k77A1 LEU 35 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 2k77A1 LEU 36 H -0.04 0.56 -0.15 -0.55 8.37 8.19 2k77A1 LEU 36 HA -0.02 0.02 0.38 -0.75 4.35 3.97 2k77A1 LEU 36 HB2 -0.08 0.04 0.06 -0.04 1.64 1.63 2k77A1 LEU 36 HB3 -0.03 0.03 0.13 -0.04 1.64 1.73 2k77A1 LEU 36 HG -0.01 0.02 -0.13 -0.04 1.64 1.48 2k77A1 LEU 36 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 2k77A1 LEU 36 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.74 2k77A1 GLY 37 H 0.01 0.51 -0.24 -0.55 8.43 8.16 2k77A1 GLY 37 HA2 0.01 0.02 0.29 -0.51 4.01 3.83 2k77A1 GLY 37 HA3 0.01 0.17 0.31 -0.51 4.01 4.00 2k77A1 LEU 38 H 0.01 0.53 -0.22 -0.55 8.37 8.15 2k77A1 LEU 38 HA 0.02 -0.07 0.48 -0.75 4.35 4.02 2k77A1 LEU 38 HB2 0.01 0.22 0.19 -0.04 1.64 2.02 2k77A1 LEU 38 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.52 2k77A1 LEU 38 HG 0.04 0.05 0.00 -0.04 1.64 1.68 2k77A1 LEU 38 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.79 2k77A1 LEU 38 HD23 0.02 -0.05 -0.02 -0.04 0.89 0.81 2k77A1 VAL 39 H -0.00 0.51 -0.07 -0.55 8.24 8.13 2k77A1 VAL 39 HA -0.00 -0.01 0.40 -0.75 4.13 3.77 2k77A1 VAL 39 HB -0.01 -0.00 0.00 -0.04 2.12 2.08 2k77A1 VAL 39 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.83 2k77A1 VAL 39 HG23 -0.01 0.06 0.06 -0.04 0.95 1.02 2k77A1 ARG 40 H -0.00 0.42 -0.31 -0.55 8.46 8.02 2k77A1 ARG 40 HA -0.00 0.06 0.48 -0.75 4.34 4.12 2k77A1 ARG 40 HB2 0.00 0.05 0.12 -0.04 1.90 2.03 2k77A1 ARG 40 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 2k77A1 ARG 40 HG2 -0.00 -0.06 -0.02 -0.04 1.67 1.54 2k77A1 ARG 40 HG3 -0.00 -0.03 -0.06 -0.04 1.67 1.54 2k77A1 ARG 40 HD2 -0.00 0.02 0.04 -0.04 3.22 3.23 2k77A1 ARG 40 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 2k77A1 GLU 41 H 0.01 0.27 -0.37 -0.55 8.60 7.96 2k77A1 GLU 41 HA 0.01 0.13 0.72 -0.75 4.29 4.39 2k77A1 GLU 41 HB2 0.01 0.14 0.15 -0.04 2.09 2.35 2k77A1 GLU 41 HB3 0.01 -0.11 0.21 -0.04 1.99 2.06 2k77A1 GLU 41 HG2 0.01 0.08 0.04 -0.04 2.34 2.43 2k77A1 GLU 41 HG3 0.02 -0.04 0.07 -0.04 2.34 2.34 2k77A1 GLY 42 H 0.00 0.49 0.07 -0.55 8.43 8.44 2k77A1 GLY 42 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 2k77A1 GLY 42 HA3 0.00 0.18 0.23 -0.51 4.01 3.91 2k77A1 GLU 43 H 0.00 0.08 -0.54 -0.55 8.60 7.60 2k77A1 GLU 43 HA 0.00 0.24 0.74 -0.75 4.29 4.52 2k77A1 GLU 43 HB2 0.00 0.11 -0.02 -0.04 2.09 2.14 2k77A1 GLU 43 HB3 0.00 -0.06 0.02 -0.04 1.99 1.91 2k77A1 GLU 43 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 2k77A1 GLU 43 HG3 0.00 0.03 -0.00 -0.04 2.34 2.33 2k77A1 GLY 44 H 0.01 0.01 -0.01 -0.55 8.43 7.90 2k77A1 GLY 44 HA2 0.01 0.09 0.40 -0.51 4.01 4.00 2k77A1 GLY 44 HA3 0.01 -0.05 0.29 -0.51 4.01 3.76 2k77A1 ILE 45 H 0.00 0.08 0.16 -0.55 8.25 7.94 2k77A1 ILE 45 HA -0.01 0.25 0.22 -0.75 4.18 3.89 2k77A1 ILE 45 HB -0.03 -0.29 0.14 -0.04 1.89 1.66 2k77A1 ILE 45 HG12 0.00 -0.14 0.15 -0.04 1.49 1.46 2k77A1 ILE 45 HG13 -0.00 0.10 0.08 -0.04 1.21 1.34 2k77A1 ILE 45 HG23 -0.04 0.05 -0.19 -0.04 0.93 0.71 2k77A1 ILE 45 HD13 0.00 0.10 0.01 -0.04 0.88 0.94 2k77A1 ALA 46 H -0.01 -0.11 -0.36 -0.55 8.40 7.37 2k77A1 ALA 46 HA -0.03 0.15 0.36 -0.75 4.34 4.07 2k77A1 ALA 46 HB3 -0.01 -0.00 -0.16 -0.04 1.41 1.19 2k77A1 ALA 47 H 0.00 0.06 -0.32 -0.55 8.40 7.60 2k77A1 ALA 47 HA -0.00 0.01 0.28 -0.75 4.34 3.87 2k77A1 ALA 47 HB3 0.00 0.03 -0.14 -0.04 1.41 1.27 2k77A1 LYS 48 H -0.00 0.52 -0.37 -0.55 8.42 8.01 2k77A1 LYS 48 HA -0.00 0.09 0.35 -0.75 4.32 3.99 2k77A1 LYS 48 HB2 -0.00 0.14 -0.13 -0.04 1.87 1.84 2k77A1 LYS 48 HB3 -0.01 0.00 -0.02 -0.04 1.79 1.73 2k77A1 LYS 48 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 2k77A1 LYS 48 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 2k77A1 LYS 48 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 2k77A1 LYS 48 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 2k77A1 LYS 48 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.97 2k77A1 LYS 48 HE3 -0.00 0.23 -0.00 -0.04 2.99 3.17 2k77A1 ALA 49 H -0.01 0.46 -0.26 -0.55 8.40 8.04 2k77A1 ALA 49 HA -0.01 0.06 0.40 -0.75 4.34 4.04 2k77A1 ALA 49 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 2k77A1 LEU 50 H -0.01 0.51 -0.14 -0.55 8.37 8.19 2k77A1 LEU 50 HA -0.01 0.02 0.39 -0.75 4.35 4.00 2k77A1 LEU 50 HB2 -0.00 0.12 0.10 -0.04 1.64 1.81 2k77A1 LEU 50 HB3 -0.01 -0.06 -0.06 -0.04 1.64 1.48 2k77A1 LEU 50 HG -0.01 0.17 -0.02 -0.04 1.64 1.74 2k77A1 LEU 50 HD13 -0.00 -0.04 -0.11 -0.04 0.93 0.73 2k77A1 LEU 50 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2k77A1 GLN 51 H -0.00 0.57 -0.16 -0.55 8.47 8.33 2k77A1 GLN 51 HA -0.00 0.15 0.30 -0.75 4.36 4.05 2k77A1 GLN 51 HB2 -0.00 0.09 0.10 -0.04 2.15 2.30 2k77A1 GLN 51 HB3 -0.00 0.02 -0.00 -0.04 2.02 2.00 2k77A1 GLN 51 HG2 -0.00 -0.00 -0.00 -0.04 2.40 2.35 2k77A1 GLN 51 HG3 -0.00 0.15 -0.03 -0.04 2.39 2.47 2k77A1 GLN 51 HE21 -0.00 0.12 -0.06 -0.04 6.97 6.98 2k77A1 GLN 51 HE22 -0.00 -0.16 -0.05 -0.04 7.69 7.44 2k77A1 ALA 52 H -0.01 0.47 -0.22 -0.55 8.40 8.10 2k77A1 ALA 52 HA -0.00 0.04 0.47 -0.75 4.34 4.09 2k77A1 ALA 52 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2k77A1 LEU 53 H -0.01 0.41 -0.28 -0.55 8.37 7.95 2k77A1 LEU 53 HA -0.00 0.08 0.55 -0.75 4.35 4.22 2k77A1 LEU 53 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 2k77A1 LEU 53 HB3 -0.00 -0.06 0.12 -0.04 1.64 1.65 2k77A1 LEU 53 HG -0.01 0.11 -0.01 -0.04 1.64 1.69 2k77A1 LEU 53 HD13 -0.01 -0.04 -0.20 -0.04 0.93 0.64 2k77A1 LEU 53 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 2k77A1 GLY 54 H -0.00 0.36 -0.74 -0.55 8.43 7.50 2k77A1 GLY 54 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 2k77A1 GLY 54 HA3 -0.00 0.04 0.44 -0.51 4.01 3.99 2k77A1 LEU 55 H -0.00 0.32 -0.19 -0.55 8.37 7.95 2k77A1 LEU 55 HA -0.00 0.14 0.60 -0.75 4.35 4.33 2k77A1 LEU 55 HB2 -0.01 -0.03 -0.23 -0.04 1.64 1.33 2k77A1 LEU 55 HB3 -0.01 -0.19 0.06 -0.04 1.64 1.46 2k77A1 LEU 55 HG -0.01 0.13 -0.13 -0.04 1.64 1.60 2k77A1 LEU 55 HD13 -0.01 -0.05 -0.05 -0.04 0.93 0.78 2k77A1 LEU 55 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.66 2k77A1 GLY 56 H -0.01 0.17 0.13 -0.55 8.43 8.18 2k77A1 GLY 56 HA2 -0.00 0.14 0.41 -0.51 4.01 4.05 2k77A1 GLY 56 HA3 -0.00 0.11 0.31 -0.51 4.01 3.92 2k77A1 SER 57 H -0.00 0.29 0.13 -0.55 8.46 8.33 2k77A1 SER 57 HA -0.01 0.02 0.28 -0.75 4.49 4.03 2k77A1 SER 57 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 2k77A1 SER 57 HB3 -0.01 0.05 -0.03 -0.04 3.93 3.91 2k77A1 GLU 58 H -0.01 0.16 -0.10 -0.55 8.60 8.10 2k77A1 GLU 58 HA -0.01 0.09 0.40 -0.75 4.29 4.01 2k77A1 GLU 58 HB2 -0.01 0.06 0.04 -0.04 2.09 2.15 2k77A1 GLU 58 HB3 -0.00 0.03 0.06 -0.04 1.99 2.04 2k77A1 GLU 58 HG2 -0.00 -0.08 -0.02 -0.04 2.34 2.20 2k77A1 GLU 58 HG3 -0.01 0.07 -0.20 -0.04 2.34 2.15 2k77A1 LYS 59 H -0.01 0.13 -0.37 -0.55 8.42 7.62 2k77A1 LYS 59 HA -0.01 0.11 0.38 -0.75 4.32 4.05 2k77A1 LYS 59 HB2 -0.01 -0.05 0.15 -0.04 1.87 1.92 2k77A1 LYS 59 HB3 -0.01 0.09 0.03 -0.04 1.79 1.86 2k77A1 LYS 59 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.44 2k77A1 LYS 59 HG3 -0.01 -0.13 -0.02 -0.04 1.46 1.27 2k77A1 LYS 59 HD2 -0.01 -0.11 0.01 -0.04 1.69 1.54 2k77A1 LYS 59 HD3 -0.00 0.07 0.01 -0.04 1.68 1.72 2k77A1 LYS 59 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2k77A1 LYS 59 HE3 -0.00 -0.07 -0.10 -0.04 2.99 2.77 2k77A1 ILE 60 H -0.01 0.43 -0.03 -0.55 8.25 8.09 2k77A1 ILE 60 HA -0.02 0.07 0.38 -0.75 4.18 3.87 2k77A1 ILE 60 HB -0.01 0.07 0.08 -0.04 1.89 1.99 2k77A1 ILE 60 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.37 2k77A1 ILE 60 HG13 -0.01 -0.01 -0.01 -0.04 1.21 1.14 2k77A1 ILE 60 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2k77A1 ILE 60 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 2k77A1 GLN 61 H -0.02 0.57 -0.09 -0.55 8.47 8.39 2k77A1 GLN 61 HA -0.03 -0.05 0.35 -0.75 4.36 3.88 2k77A1 GLN 61 HB2 -0.02 0.02 0.10 -0.04 2.15 2.22 2k77A1 GLN 61 HB3 -0.01 0.05 0.14 -0.04 2.02 2.15 2k77A1 GLN 61 HG2 -0.02 0.03 -0.19 -0.04 2.40 2.19 2k77A1 GLN 61 HG3 -0.02 -0.06 0.01 -0.04 2.39 2.27 2k77A1 GLN 61 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 2k77A1 GLN 61 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 2k77A1 LYS 62 H -0.01 0.58 -0.16 -0.55 8.42 8.27 2k77A1 LYS 62 HA -0.01 0.01 0.43 -0.75 4.32 4.00 2k77A1 LYS 62 HB2 -0.01 0.15 0.17 -0.04 1.87 2.14 2k77A1 LYS 62 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 2k77A1 LYS 62 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 2k77A1 LYS 62 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.44 2k77A1 LYS 62 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2k77A1 LYS 62 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 2k77A1 LYS 62 HE2 -0.01 -0.07 -0.04 -0.04 2.99 2.84 2k77A1 LYS 62 HE3 -0.01 0.05 -0.13 -0.04 2.99 2.86 2k77A1 GLU 63 H -0.02 0.44 -0.21 -0.55 8.60 8.26 2k77A1 GLU 63 HA -0.01 0.08 0.49 -0.75 4.29 4.09 2k77A1 GLU 63 HB2 -0.02 0.05 0.15 -0.04 2.09 2.23 2k77A1 GLU 63 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.88 2k77A1 GLU 63 HG2 -0.01 0.08 0.04 -0.04 2.34 2.40 2k77A1 GLU 63 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 2k77A1 VAL 64 H -0.04 0.62 -0.08 -0.55 8.24 8.19 2k77A1 VAL 64 HA -0.06 -0.06 0.48 -0.75 4.13 3.74 2k77A1 VAL 64 HB -0.07 0.14 0.16 -0.04 2.12 2.32 2k77A1 VAL 64 HG13 -0.18 -0.03 -0.15 -0.04 0.97 0.57 2k77A1 VAL 64 HG23 -0.07 -0.02 -0.01 -0.04 0.95 0.80 2k77A1 GLU 65 H -0.04 0.68 -0.01 -0.55 8.60 8.68 2k77A1 GLU 65 HA -0.04 0.01 0.28 -0.75 4.29 3.79 2k77A1 GLU 65 HB2 -0.02 0.10 0.11 -0.04 2.09 2.24 2k77A1 GLU 65 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.96 2k77A1 GLU 65 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.23 2k77A1 GLU 65 HG3 -0.04 0.02 0.06 -0.04 2.34 2.33 2k77A1 SER 66 H -0.02 0.44 -0.29 -0.55 8.46 8.05 2k77A1 SER 66 HA -0.00 0.03 0.48 -0.75 4.49 4.25 2k77A1 SER 66 HB2 -0.01 0.06 0.10 -0.04 3.95 4.06 2k77A1 SER 66 HB3 -0.00 -0.05 0.08 -0.04 3.93 3.91 2k77A1 LEU 67 H -0.02 0.32 -0.35 -0.55 8.37 7.77 2k77A1 LEU 67 HA -0.00 0.13 0.73 -0.75 4.35 4.46 2k77A1 LEU 67 HB2 -0.03 0.06 0.20 -0.04 1.64 1.83 2k77A1 LEU 67 HB3 -0.01 -0.12 0.05 -0.04 1.64 1.52 2k77A1 LEU 67 HG -0.01 0.12 -0.04 -0.04 1.64 1.67 2k77A1 LEU 67 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.77 2k77A1 LEU 67 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 2k77A1 ILE 68 H -0.02 0.43 0.11 -0.55 8.25 8.22 2k77A1 ILE 68 HA 0.06 0.13 0.74 -0.75 4.18 4.34 2k77A1 ILE 68 HB 0.13 -0.05 0.09 -0.04 1.89 2.02 2k77A1 ILE 68 HG12 -0.10 0.16 -0.08 -0.04 1.49 1.43 2k77A1 ILE 68 HG13 -0.06 0.30 -0.19 -0.04 1.21 1.22 2k77A1 ILE 68 HG23 -0.05 -0.03 -0.06 -0.04 0.93 0.75 2k77A1 ILE 68 HD13 -0.43 -0.08 -0.09 -0.04 0.88 0.24 2k77A1 GLY 69 H 0.03 0.30 0.01 -0.55 8.43 8.22 2k77A1 GLY 69 HA2 0.05 0.09 0.35 -0.51 4.01 3.99 2k77A1 GLY 69 HA3 0.07 0.05 0.36 -0.51 4.01 3.97 2k77A1 ARG 70 H 0.06 0.16 0.20 -0.55 8.46 8.34 2k77A1 ARG 70 HA 0.20 0.25 0.83 -0.75 4.34 4.87 2k77A1 ARG 70 HB2 0.04 -0.05 0.04 -0.04 1.90 1.89 2k77A1 ARG 70 HB3 0.06 0.04 0.14 -0.04 1.80 1.99 2k77A1 ARG 70 HG2 0.06 0.03 0.02 -0.04 1.67 1.75 2k77A1 ARG 70 HG3 0.05 -0.09 -0.24 -0.04 1.67 1.35 2k77A1 ARG 70 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.16 2k77A1 ARG 70 HD3 0.03 0.07 0.02 -0.04 3.22 3.30 2k77A1 GLY 71 H 0.07 0.55 0.35 -0.55 8.43 8.86 2k77A1 GLY 71 HA2 0.01 -0.05 0.45 -0.51 4.01 3.90 2k77A1 GLY 71 HA3 0.00 0.06 0.41 -0.51 4.01 3.98 2k77A1 GLN 72 H -0.06 0.52 0.23 -0.55 8.47 8.61 2k77A1 GLN 72 HA -0.06 0.17 0.65 -0.75 4.36 4.37 2k77A1 GLN 72 HB2 -0.11 -0.06 0.18 -0.04 2.15 2.11 2k77A1 GLN 72 HB3 -0.14 0.09 -0.04 -0.04 2.02 1.89 2k77A1 GLN 72 HG2 -0.54 0.09 -0.06 -0.04 2.40 1.85 2k77A1 GLN 72 HG3 -0.28 -0.17 0.11 -0.04 2.39 2.01 2k77A1 GLN 72 HE21 -0.37 0.12 -0.14 -0.04 6.97 6.54 2k77A1 GLN 72 HE22 -0.21 -0.05 -0.03 -0.04 7.69 7.36 2k77A1 GLU 73 H -0.02 0.07 -0.00 -0.55 8.60 8.10 2k77A1 GLU 73 HA -0.02 -0.07 0.25 -0.75 4.29 3.70 2k77A1 GLU 73 HB2 0.01 -0.02 0.14 -0.04 2.09 2.17 2k77A1 GLU 73 HB3 -0.00 0.07 0.10 -0.04 1.99 2.11 2k77A1 GLU 73 HG2 -0.00 0.11 0.01 -0.04 2.34 2.41 2k77A1 GLU 73 HG3 -0.01 -0.02 -0.15 -0.04 2.34 2.13 2k77A1 MET 74 H -0.02 -0.02 0.15 -0.55 8.47 8.04 2k77A1 MET 74 HA -0.01 0.23 0.71 -0.75 4.52 4.69 2k77A1 MET 74 HB2 -0.01 0.11 -0.28 -0.04 2.15 1.93 2k77A1 MET 74 HB3 -0.01 -0.05 -0.01 -0.04 2.03 1.92 2k77A1 MET 74 HG2 -0.00 -0.01 0.08 -0.04 2.63 2.66 2k77A1 MET 74 HG3 -0.01 0.06 0.06 -0.04 2.56 2.63 2k77A1 MET 74 HE3 -0.01 0.02 -0.07 -0.04 2.10 2.00 2k77A1 SER 75 H -0.02 0.01 0.10 -0.55 8.46 8.00 2k77A1 SER 75 HA -0.02 -0.02 0.32 -0.75 4.49 4.01 2k77A1 SER 75 HB2 -0.01 0.18 0.04 -0.04 3.95 4.11 2k77A1 SER 75 HB3 -0.01 0.00 0.18 -0.04 3.93 4.06 2k77A1 GLN 76 H -0.03 -0.06 -0.18 -0.55 8.47 7.66 2k77A1 GLN 76 HA -0.02 0.20 0.48 -0.75 4.36 4.27 2k77A1 GLN 76 HB2 -0.01 0.03 -0.13 -0.04 2.15 2.00 2k77A1 GLN 76 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.95 2k77A1 GLN 76 HG2 0.01 0.01 0.13 -0.04 2.40 2.51 2k77A1 GLN 76 HG3 0.02 -0.01 0.01 -0.04 2.39 2.38 2k77A1 GLN 76 HE21 -0.16 0.15 -0.05 -0.04 6.97 6.87 2k77A1 GLN 76 HE22 0.12 -0.07 -0.03 -0.04 7.69 7.68 2k77A1 THR 77 H -0.06 -0.07 -0.23 -0.55 8.28 7.38 2k77A1 THR 77 HA -0.09 -0.05 0.28 -0.75 4.39 3.78 2k77A1 THR 77 HB -0.12 0.22 0.16 -0.04 4.32 4.54 2k77A1 THR 77 HG23 -0.08 0.01 0.07 -0.04 1.22 1.19 2k77A1 ILE 78 H -0.12 0.05 0.08 -0.55 8.25 7.71 2k77A1 ILE 78 HA -0.15 0.20 0.27 -0.75 4.18 3.74 2k77A1 ILE 78 HB -0.10 -0.02 0.06 -0.04 1.89 1.79 2k77A1 ILE 78 HG12 -0.17 -0.02 -0.10 -0.04 1.49 1.15 2k77A1 ILE 78 HG13 -0.18 -0.09 -0.34 -0.04 1.21 0.56 2k77A1 ILE 78 HG23 -0.12 -0.02 -0.24 -0.04 0.93 0.50 2k77A1 ILE 78 HD13 -0.11 0.03 -0.14 -0.04 0.88 0.62 2k77A1 HIS 79 H -0.05 0.27 0.27 -0.55 8.41 8.36 2k77A1 HIS 79 HA 0.10 0.12 0.65 -0.75 4.63 4.75 2k77A1 HIS 79 HB2 0.01 0.03 0.08 -0.04 3.26 3.34 2k77A1 HIS 79 HB3 0.05 0.00 0.05 -0.04 3.20 3.26 2k77A1 HIS 79 HD2 0.05 -0.06 0.10 -0.04 6.97 7.02 2k77A1 HIS 79 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 2k77A1 TYR 80 H 0.36 0.21 0.14 -0.55 8.29 8.46 2k77A1 TYR 80 HA 0.04 0.14 0.89 -0.75 4.56 4.87 2k77A1 TYR 80 HB2 0.03 0.05 0.11 -0.04 3.06 3.20 2k77A1 TYR 80 HB3 0.03 -0.06 -0.02 -0.04 2.98 2.89 2k77A1 TYR 80 HD2 0.02 -0.06 -0.17 -0.04 7.15 6.91 2k77A1 TYR 80 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.68 2k77A1 THR 81 H 0.06 0.49 0.33 -0.55 8.28 8.61 2k77A1 THR 81 HA 0.07 0.26 0.57 -0.75 4.39 4.53 2k77A1 THR 81 HB 0.06 0.09 0.19 -0.04 4.32 4.62 2k77A1 THR 81 HG23 0.07 0.07 -0.06 -0.04 1.22 1.25 2k77A1 PRO 82 HA 0.05 0.15 0.42 -0.51 4.44 4.55 2k77A1 PRO 82 HB2 0.03 -0.00 0.10 -0.04 2.28 2.37 2k77A1 PRO 82 HB3 0.03 0.11 0.12 -0.04 2.02 2.23 2k77A1 PRO 82 HG2 0.02 0.10 0.11 -0.04 2.03 2.22 2k77A1 PRO 82 HG3 0.02 0.12 0.11 -0.04 2.03 2.24 2k77A1 PRO 82 HD2 0.04 0.06 0.25 -0.04 3.68 3.99 2k77A1 PRO 82 HD3 0.04 0.23 0.24 -0.04 3.65 4.12 2k77A1 ARG 83 H 0.05 0.12 -0.17 -0.55 8.46 7.90 2k77A1 ARG 83 HA 0.05 0.20 0.56 -0.75 4.34 4.39 2k77A1 ARG 83 HB2 0.05 -0.11 0.14 -0.04 1.90 1.93 2k77A1 ARG 83 HB3 0.04 -0.03 0.09 -0.04 1.80 1.86 2k77A1 ARG 83 HG2 0.03 0.12 0.01 -0.04 1.67 1.80 2k77A1 ARG 83 HG3 0.03 0.04 0.05 -0.04 1.67 1.76 2k77A1 ARG 83 HD2 0.03 -0.11 0.07 -0.04 3.22 3.17 2k77A1 ARG 83 HD3 0.03 -0.10 0.03 -0.04 3.22 3.13 2k77A1 ALA 84 H 0.09 0.09 -0.16 -0.55 8.40 7.88 2k77A1 ALA 84 HA 0.12 0.01 0.39 -0.75 4.34 4.11 2k77A1 ALA 84 HB3 0.15 -0.03 0.02 -0.04 1.41 1.51 2k77A1 LYS 85 H 0.14 0.65 -0.17 -0.55 8.42 8.49 2k77A1 LYS 85 HA 0.04 0.02 0.39 -0.75 4.32 4.02 2k77A1 LYS 85 HB2 0.08 0.05 0.00 -0.04 1.87 1.97 2k77A1 LYS 85 HB3 0.06 0.10 0.10 -0.04 1.79 2.00 2k77A1 LYS 85 HG2 0.02 -0.00 -0.12 -0.04 1.46 1.32 2k77A1 LYS 85 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 2k77A1 LYS 85 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2k77A1 LYS 85 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 2k77A1 LYS 85 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2k77A1 LYS 85 HE3 0.04 0.04 -0.06 -0.04 2.99 2.97 2k77A1 LYS 86 H 0.06 0.46 -0.21 -0.55 8.42 8.18 2k77A1 LYS 86 HA 0.04 0.05 0.45 -0.75 4.32 4.11 2k77A1 LYS 86 HB2 0.04 0.17 0.20 -0.04 1.87 2.25 2k77A1 LYS 86 HB3 0.05 0.01 0.18 -0.04 1.79 1.99 2k77A1 LYS 86 HG2 0.04 -0.05 0.02 -0.04 1.46 1.42 2k77A1 LYS 86 HG3 0.03 0.02 0.06 -0.04 1.46 1.53 2k77A1 LYS 86 HD2 0.03 -0.04 0.03 -0.04 1.69 1.66 2k77A1 LYS 86 HD3 0.02 0.06 0.01 -0.04 1.68 1.74 2k77A1 LYS 86 HE2 0.02 0.03 -0.00 -0.04 2.99 3.01 2k77A1 LYS 86 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 2k77A1 VAL 87 H 0.08 0.54 -0.14 -0.55 8.24 8.18 2k77A1 VAL 87 HA 0.08 0.03 0.39 -0.75 4.13 3.87 2k77A1 VAL 87 HB 0.11 0.08 0.16 -0.04 2.12 2.43 2k77A1 VAL 87 HG13 0.10 -0.04 -0.13 -0.04 0.97 0.87 2k77A1 VAL 87 HG23 0.06 0.03 -0.05 -0.04 0.95 0.95 2k77A1 ILE 88 H 0.11 0.56 -0.17 -0.55 8.25 8.20 2k77A1 ILE 88 HA 0.26 -0.03 0.46 -0.75 4.18 4.11 2k77A1 ILE 88 HB 0.03 0.17 0.15 -0.04 1.89 2.20 2k77A1 ILE 88 HG12 0.11 0.15 -0.02 -0.04 1.49 1.69 2k77A1 ILE 88 HG13 -0.23 -0.01 -0.06 -0.04 1.21 0.87 2k77A1 ILE 88 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.86 2k77A1 ILE 88 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.72 2k77A1 GLU 89 H 0.07 0.50 -0.14 -0.55 8.60 8.48 2k77A1 GLU 89 HA 0.06 0.05 0.53 -0.75 4.29 4.18 2k77A1 GLU 89 HB2 0.04 0.11 0.17 -0.04 2.09 2.37 2k77A1 GLU 89 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 2k77A1 GLU 89 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 2k77A1 GLU 89 HG3 0.03 0.11 0.02 -0.04 2.34 2.46 2k77A1 LEU 90 H 0.06 0.69 0.03 -0.55 8.37 8.61 2k77A1 LEU 90 HA 0.04 0.06 0.44 -0.75 4.35 4.13 2k77A1 LEU 90 HB2 0.06 -0.01 0.16 -0.04 1.64 1.80 2k77A1 LEU 90 HB3 0.04 -0.01 0.04 -0.04 1.64 1.66 2k77A1 LEU 90 HG 0.04 0.10 0.03 -0.04 1.64 1.77 2k77A1 LEU 90 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.70 2k77A1 LEU 90 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 2k77A1 SER 91 H 0.09 0.69 -0.03 -0.55 8.46 8.66 2k77A1 SER 91 HA 0.07 0.08 0.49 -0.75 4.49 4.38 2k77A1 SER 91 HB2 0.10 -0.20 -0.39 -0.04 3.95 3.42 2k77A1 SER 91 HB3 0.12 -0.02 0.14 -0.04 3.93 4.13 2k77A1 MET 92 H 0.05 0.34 -0.40 -0.55 8.47 7.91 2k77A1 MET 92 HA -0.10 -0.00 0.48 -0.75 4.52 4.15 2k77A1 MET 92 HB2 0.03 0.10 0.13 -0.04 2.15 2.37 2k77A1 MET 92 HB3 0.03 0.14 0.14 -0.04 2.03 2.30 2k77A1 MET 92 HG2 0.03 -0.06 -0.07 -0.04 2.63 2.48 2k77A1 MET 92 HG3 -0.01 0.10 0.05 -0.04 2.56 2.66 2k77A1 MET 92 HE3 0.17 0.02 -0.05 -0.04 2.10 2.20 2k77A1 ASP 93 H 0.02 0.52 -0.10 -0.55 8.40 8.30 2k77A1 ASP 93 HA 0.01 0.03 0.52 -0.75 4.63 4.44 2k77A1 ASP 93 HB2 0.01 0.04 0.11 -0.04 2.71 2.84 2k77A1 ASP 93 HB3 0.02 0.08 0.19 -0.04 2.70 2.95 2k77A1 GLU 94 H 0.02 0.62 -0.11 -0.55 8.60 8.58 2k77A1 GLU 94 HA 0.03 0.05 0.44 -0.75 4.29 4.06 2k77A1 GLU 94 HB2 0.08 0.07 0.17 -0.04 2.09 2.37 2k77A1 GLU 94 HB3 0.11 -0.08 0.00 -0.04 1.99 1.99 2k77A1 GLU 94 HG2 0.04 0.16 -0.02 -0.04 2.34 2.47 2k77A1 GLU 94 HG3 0.05 -0.11 -0.29 -0.04 2.34 1.95 2k77A1 ALA 95 H -0.09 0.52 -0.17 -0.55 8.40 8.11 2k77A1 ALA 95 HA -0.76 -0.05 0.49 -0.75 4.34 3.26 2k77A1 ALA 95 HB3 -0.40 0.03 0.09 -0.04 1.41 1.09 2k77A1 ARG 96 H 0.01 0.53 -0.12 -0.55 8.46 8.32 2k77A1 ARG 96 HA 0.26 0.05 0.44 -0.75 4.34 4.33 2k77A1 ARG 96 HB2 0.17 -0.04 0.12 -0.04 1.90 2.12 2k77A1 ARG 96 HB3 0.05 0.08 0.20 -0.04 1.80 2.09 2k77A1 ARG 96 HG2 0.03 0.04 -0.15 -0.04 1.67 1.55 2k77A1 ARG 96 HG3 0.11 -0.02 0.04 -0.04 1.67 1.77 2k77A1 ARG 96 HD2 -0.07 0.01 -0.01 -0.04 3.22 3.10 2k77A1 ARG 96 HD3 -0.21 -0.05 0.02 -0.04 3.22 2.93 2k77A1 LYS 97 H 0.02 0.58 -0.11 -0.55 8.42 8.35 2k77A1 LYS 97 HA 0.03 0.03 0.46 -0.75 4.32 4.08 2k77A1 LYS 97 HB2 0.02 0.05 0.19 -0.04 1.87 2.09 2k77A1 LYS 97 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 2k77A1 LYS 97 HG2 0.02 -0.03 0.05 -0.04 1.46 1.45 2k77A1 LYS 97 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 2k77A1 LYS 97 HD2 0.02 -0.03 -0.13 -0.04 1.69 1.51 2k77A1 LYS 97 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 2k77A1 LYS 97 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2k77A1 LYS 97 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2k77A1 LEU 98 H 0.01 0.40 -0.25 -0.55 8.37 7.99 2k77A1 LEU 98 HA 0.05 0.09 0.62 -0.75 4.35 4.36 2k77A1 LEU 98 HB2 0.02 0.10 0.18 -0.04 1.64 1.89 2k77A1 LEU 98 HB3 0.07 -0.07 0.09 -0.04 1.64 1.69 2k77A1 LEU 98 HG 0.04 0.03 0.06 -0.04 1.64 1.74 2k77A1 LEU 98 HD13 0.04 0.02 -0.09 -0.04 0.93 0.85 2k77A1 LEU 98 HD23 -0.00 -0.04 -0.02 -0.04 0.89 0.78 2k77A1 GLY 99 H 0.04 0.33 -0.46 -0.55 8.43 7.80 2k77A1 GLY 99 HA2 0.04 0.06 0.30 -0.51 4.01 3.89 2k77A1 GLY 99 HA3 0.00 0.03 0.48 -0.51 4.01 4.02 2k77A1 HIS 100 H -0.02 0.50 -0.09 -0.55 8.41 8.25 2k77A1 HIS 100 HA -0.42 0.05 0.68 -0.75 4.63 4.19 2k77A1 HIS 100 HB2 -0.45 0.02 0.19 -0.04 3.26 2.97 2k77A1 HIS 100 HB3 -0.45 -0.02 0.08 -0.04 3.20 2.77 2k77A1 HIS 100 HD2 -0.06 0.23 -0.23 -0.04 6.97 6.86 2k77A1 HIS 100 HE1 0.08 0.00 0.03 -0.04 7.75 7.81 2k77A1 SER 101 H -0.84 0.17 0.12 -0.55 8.46 7.37 2k77A1 SER 101 HA -2.32 0.12 0.34 -0.75 4.49 1.88 2k77A1 SER 101 HB2 -0.39 -0.01 0.12 -0.04 3.95 3.62 2k77A1 SER 101 HB3 -0.60 0.09 0.04 -0.04 3.93 3.41 2k77A1 TYR 102 H -0.66 0.22 -0.60 -0.55 8.29 6.70 2k77A1 TYR 102 HA -0.13 0.23 0.36 -0.75 4.56 4.27 2k77A1 TYR 102 HB2 -0.06 -0.12 -0.28 -0.04 3.06 2.56 2k77A1 TYR 102 HB3 -0.05 0.12 -0.07 -0.04 2.98 2.94 2k77A1 TYR 102 HD2 -0.03 0.03 -0.32 -0.04 7.15 6.79 2k77A1 TYR 102 HE2 -0.00 0.03 -0.07 -0.04 6.85 6.77 2k77A1 VAL 103 H -0.20 0.76 0.39 -0.55 8.24 8.64 2k77A1 VAL 103 HA -0.24 0.09 0.69 -0.75 4.13 3.93 2k77A1 VAL 103 HB -1.70 -0.08 0.17 -0.04 2.12 0.46 2k77A1 VAL 103 HG13 -0.24 0.04 -0.19 -0.04 0.97 0.54 2k77A1 VAL 103 HG23 -0.56 0.10 -0.02 -0.04 0.95 0.42 2k77A1 GLY 104 H 0.47 0.23 0.21 -0.55 8.43 8.79 2k77A1 GLY 104 HA2 0.13 0.06 0.73 -0.51 4.01 4.42 2k77A1 GLY 104 HA3 0.20 0.09 0.38 -0.51 4.01 4.18 2k77A1 THR 105 H 0.06 0.17 0.16 -0.55 8.28 8.12 2k77A1 THR 105 HA 0.08 0.18 0.47 -0.75 4.39 4.36 2k77A1 THR 105 HB 0.03 0.08 0.03 -0.04 4.32 4.41 2k77A1 THR 105 HG23 0.04 0.04 -0.09 -0.04 1.22 1.18 2k77A1 GLU 106 H -0.05 0.07 -0.08 -0.55 8.60 7.99 2k77A1 GLU 106 HA -0.10 0.09 0.36 -0.75 4.29 3.88 2k77A1 GLU 106 HB2 -0.36 0.19 -0.06 -0.04 2.09 1.82 2k77A1 GLU 106 HB3 -0.16 0.06 0.05 -0.04 1.99 1.90 2k77A1 GLU 106 HG2 -0.43 -0.31 0.04 -0.04 2.34 1.60 2k77A1 GLU 106 HG3 -0.50 0.25 0.03 -0.04 2.34 2.08 2k77A1 HIS 107 H -0.26 -0.00 -0.29 -0.55 8.41 7.31 2k77A1 HIS 107 HA -0.04 0.11 0.30 -0.75 4.63 4.25 2k77A1 HIS 107 HB2 -0.07 -0.04 0.14 -0.04 3.26 3.25 2k77A1 HIS 107 HB3 -0.07 0.26 0.12 -0.04 3.20 3.48 2k77A1 HIS 107 HD2 -0.11 0.05 -0.27 -0.04 6.97 6.60 2k77A1 HIS 107 HE1 -0.71 0.08 0.06 -0.04 7.75 7.14 2k77A1 ILE 108 H 0.09 0.40 -0.23 -0.55 8.25 7.97 2k77A1 ILE 108 HA 0.14 0.06 0.48 -0.75 4.18 4.11 2k77A1 ILE 108 HB 0.10 0.08 0.16 -0.04 1.89 2.19 2k77A1 ILE 108 HG12 0.35 0.02 -0.04 -0.04 1.49 1.79 2k77A1 ILE 108 HG13 0.25 0.10 -0.05 -0.04 1.21 1.47 2k77A1 ILE 108 HG23 0.11 -0.01 -0.16 -0.04 0.93 0.82 2k77A1 ILE 108 HD13 0.25 -0.03 -0.07 -0.04 0.88 0.99 2k77A1 LEU 109 H 0.02 0.47 -0.15 -0.55 8.37 8.17 2k77A1 LEU 109 HA 0.03 -0.02 0.38 -0.75 4.35 3.98 2k77A1 LEU 109 HB2 0.01 -0.06 0.05 -0.04 1.64 1.59 2k77A1 LEU 109 HB3 -0.02 0.14 0.14 -0.04 1.64 1.86 2k77A1 LEU 109 HG -0.01 0.04 -0.20 -0.04 1.64 1.43 2k77A1 LEU 109 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 2k77A1 LEU 109 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 2k77A1 LEU 110 H -0.01 0.52 -0.09 -0.55 8.37 8.25 2k77A1 LEU 110 HA 0.01 0.01 0.34 -0.75 4.35 3.96 2k77A1 LEU 110 HB2 0.04 0.06 0.10 -0.04 1.64 1.79 2k77A1 LEU 110 HB3 0.02 0.03 0.03 -0.04 1.64 1.67 2k77A1 LEU 110 HG -0.08 0.11 -0.09 -0.04 1.64 1.54 2k77A1 LEU 110 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.78 2k77A1 LEU 110 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 2k77A1 GLY 111 H 0.06 0.49 -0.34 -0.55 8.43 8.08 2k77A1 GLY 111 HA2 0.05 0.03 0.32 -0.51 4.01 3.90 2k77A1 GLY 111 HA3 0.07 0.09 0.31 -0.51 4.01 3.96 2k77A1 LEU 112 H 0.05 0.56 -0.02 -0.55 8.37 8.41 2k77A1 LEU 112 HA 0.04 -0.09 0.40 -0.75 4.35 3.95 2k77A1 LEU 112 HB2 0.03 0.18 0.15 -0.04 1.64 1.96 2k77A1 LEU 112 HB3 0.02 -0.12 -0.06 -0.04 1.64 1.44 2k77A1 LEU 112 HG 0.06 0.20 -0.01 -0.04 1.64 1.84 2k77A1 LEU 112 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.73 2k77A1 LEU 112 HD23 0.04 -0.04 0.03 -0.04 0.89 0.87 2k77A1 ILE 113 H 0.02 0.59 -0.11 -0.55 8.25 8.20 2k77A1 ILE 113 HA 0.01 0.00 0.52 -0.75 4.18 3.96 2k77A1 ILE 113 HB 0.01 0.03 -0.03 -0.04 1.89 1.85 2k77A1 ILE 113 HG12 0.01 -0.02 -0.08 -0.04 1.49 1.36 2k77A1 ILE 113 HG13 0.01 0.13 0.08 -0.04 1.21 1.39 2k77A1 ILE 113 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 2k77A1 ILE 113 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 2k77A1 ARG 114 H 0.02 0.43 -0.21 -0.55 8.46 8.15 2k77A1 ARG 114 HA 0.02 0.05 0.47 -0.75 4.34 4.12 2k77A1 ARG 114 HB2 0.02 0.05 0.11 -0.04 1.90 2.04 2k77A1 ARG 114 HB3 0.03 0.01 0.15 -0.04 1.80 1.95 2k77A1 ARG 114 HG2 0.03 -0.04 -0.03 -0.04 1.67 1.59 2k77A1 ARG 114 HG3 0.02 -0.01 -0.13 -0.04 1.67 1.51 2k77A1 ARG 114 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 2k77A1 ARG 114 HD3 0.02 0.01 0.07 -0.04 3.22 3.27 2k77A1 GLU 115 H 0.03 0.39 -0.27 -0.55 8.60 8.21 2k77A1 GLU 115 HA 0.03 0.08 0.50 -0.75 4.29 4.13 2k77A1 GLU 115 HB2 0.04 0.16 0.15 -0.04 2.09 2.40 2k77A1 GLU 115 HB3 0.03 -0.07 0.18 -0.04 1.99 2.09 2k77A1 GLU 115 HG2 0.04 0.08 0.06 -0.04 2.34 2.48 2k77A1 GLU 115 HG3 0.04 -0.10 0.07 -0.04 2.34 2.31 2k77A1 GLY 116 H 0.02 0.27 -0.13 -0.55 8.43 8.05 2k77A1 GLY 116 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 2k77A1 GLY 116 HA3 0.01 0.18 0.21 -0.51 4.01 3.90 2k77A1 GLU 117 H 0.01 -0.08 -0.46 -0.55 8.60 7.53 2k77A1 GLU 117 HA 0.01 0.24 0.81 -0.75 4.29 4.58 2k77A1 GLU 117 HB2 0.01 0.12 -0.15 -0.04 2.09 2.04 2k77A1 GLU 117 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 2k77A1 GLU 117 HG2 0.01 -0.07 -0.06 -0.04 2.34 2.18 2k77A1 GLU 117 HG3 0.01 0.05 0.07 -0.04 2.34 2.43 2k77A1 GLY 118 H 0.02 -0.06 0.05 -0.55 8.43 7.88 2k77A1 GLY 118 HA2 0.01 0.17 0.50 -0.51 4.01 4.18 2k77A1 GLY 118 HA3 0.02 -0.12 0.35 -0.51 4.01 3.74 2k77A1 VAL 119 H -0.00 0.04 0.17 -0.55 8.24 7.90 2k77A1 VAL 119 HA -0.01 0.25 0.32 -0.75 4.13 3.94 2k77A1 VAL 119 HB -0.04 -0.28 0.15 -0.04 2.12 1.91 2k77A1 VAL 119 HG13 -0.05 0.06 -0.04 -0.04 0.97 0.89 2k77A1 VAL 119 HG23 -0.01 0.06 0.06 -0.04 0.95 1.01 2k77A1 ALA 120 H -0.01 -0.11 -0.27 -0.55 8.40 7.46 2k77A1 ALA 120 HA -0.02 0.11 0.22 -0.75 4.34 3.90 2k77A1 ALA 120 HB3 -0.00 0.02 -0.15 -0.04 1.41 1.23 2k77A1 ALA 121 H 0.00 0.04 -0.34 -0.55 8.40 7.55 2k77A1 ALA 121 HA 0.00 0.03 0.27 -0.75 4.34 3.88 2k77A1 ALA 121 HB3 0.01 0.08 -0.10 -0.04 1.41 1.36 2k77A1 ARG 122 H -0.00 0.25 -0.39 -0.55 8.46 7.77 2k77A1 ARG 122 HA -0.00 0.08 0.41 -0.75 4.34 4.08 2k77A1 ARG 122 HB2 -0.01 -0.02 0.08 -0.04 1.90 1.92 2k77A1 ARG 122 HB3 -0.00 0.03 -0.02 -0.04 1.80 1.76 2k77A1 ARG 122 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 2k77A1 ARG 122 HG3 0.00 0.01 -0.12 -0.04 1.67 1.52 2k77A1 ARG 122 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2k77A1 ARG 122 HD3 0.00 0.01 -0.02 -0.04 3.22 3.18 2k77A1 VAL 123 H -0.01 0.59 -0.05 -0.55 8.24 8.21 2k77A1 VAL 123 HA -0.01 0.08 0.40 -0.75 4.13 3.85 2k77A1 VAL 123 HB -0.02 0.01 0.10 -0.04 2.12 2.17 2k77A1 VAL 123 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 2k77A1 VAL 123 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 2k77A1 LEU 124 H -0.01 0.46 -0.16 -0.55 8.37 8.12 2k77A1 LEU 124 HA -0.01 -0.02 0.37 -0.75 4.35 3.94 2k77A1 LEU 124 HB2 -0.00 0.13 0.09 -0.04 1.64 1.81 2k77A1 LEU 124 HB3 -0.00 -0.04 -0.07 -0.04 1.64 1.49 2k77A1 LEU 124 HG -0.01 0.10 0.01 -0.04 1.64 1.70 2k77A1 LEU 124 HD13 -0.00 -0.04 -0.17 -0.04 0.93 0.68 2k77A1 LEU 124 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 2k77A1 ASN 125 H -0.00 0.43 -0.15 -0.55 8.53 8.26 2k77A1 ASN 125 HA -0.00 0.19 0.36 -0.75 4.76 4.56 2k77A1 ASN 125 HB2 -0.00 0.05 0.16 -0.04 2.88 3.05 2k77A1 ASN 125 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.74 2k77A1 ASN 125 HD21 0.00 0.53 0.14 -0.04 7.03 7.66 2k77A1 ASN 125 HD22 0.00 -0.20 0.06 -0.04 7.74 7.56 2k77A1 ASN 126 H -0.00 0.51 -0.15 -0.55 8.53 8.34 2k77A1 ASN 126 HA -0.00 0.09 0.55 -0.75 4.76 4.64 2k77A1 ASN 126 HB2 -0.00 -0.04 0.10 -0.04 2.88 2.90 2k77A1 ASN 126 HB3 -0.00 0.04 0.09 -0.04 2.79 2.87 2k77A1 ASN 126 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.93 2k77A1 ASN 126 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.61 2k77A1 LEU 127 H -0.01 0.38 -0.18 -0.55 8.37 8.01 2k77A1 LEU 127 HA -0.00 0.08 0.65 -0.75 4.35 4.32 2k77A1 LEU 127 HB2 -0.01 0.04 0.15 -0.04 1.64 1.79 2k77A1 LEU 127 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 2k77A1 LEU 127 HG -0.01 0.08 -0.02 -0.04 1.64 1.65 2k77A1 LEU 127 HD13 -0.01 -0.05 -0.19 -0.04 0.93 0.64 2k77A1 LEU 127 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.81 2k77A1 GLY 128 H -0.00 0.42 0.01 -0.55 8.43 8.31 2k77A1 GLY 128 HA2 -0.00 0.08 0.18 -0.51 4.01 3.76 2k77A1 GLY 128 HA3 -0.00 0.13 0.71 -0.51 4.01 4.34 2k77A1 VAL 129 H -0.00 0.29 0.17 -0.55 8.24 8.15 2k77A1 VAL 129 HA -0.00 0.06 0.64 -0.75 4.13 4.08 2k77A1 VAL 129 HB -0.00 -0.03 0.08 -0.04 2.12 2.13 2k77A1 VAL 129 HG13 -0.00 -0.05 -0.13 -0.04 0.97 0.75 2k77A1 VAL 129 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.89 2k77A1 SER 130 H -0.00 0.10 0.19 -0.55 8.46 8.21 2k77A1 SER 130 HA -0.00 0.25 0.76 -0.75 4.49 4.74 2k77A1 SER 130 HB2 -0.00 -0.13 0.02 -0.04 3.95 3.81 2k77A1 SER 130 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.97 2k77A1 LEU 131 H 0.00 0.28 0.13 -0.55 8.37 8.24 2k77A1 LEU 131 HA 0.00 0.05 0.25 -0.75 4.35 3.90 2k77A1 LEU 131 HB2 0.00 0.06 0.18 -0.04 1.64 1.85 2k77A1 LEU 131 HB3 0.00 0.03 0.08 -0.04 1.64 1.71 2k77A1 LEU 131 HG 0.01 0.03 0.02 -0.04 1.64 1.65 2k77A1 LEU 131 HD13 0.01 0.04 -0.01 -0.04 0.93 0.93 2k77A1 LEU 131 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 2k77A1 ASN 132 H 0.00 0.14 -0.10 -0.55 8.53 8.02 2k77A1 ASN 132 HA -0.00 0.09 0.40 -0.75 4.76 4.50 2k77A1 ASN 132 HB2 -0.00 0.02 0.04 -0.04 2.88 2.90 2k77A1 ASN 132 HB3 -0.00 0.07 0.02 -0.04 2.79 2.84 2k77A1 ASN 132 HD21 0.00 0.04 -0.00 -0.04 7.03 7.02 2k77A1 ASN 132 HD22 0.00 0.04 -0.01 -0.04 7.74 7.74 2k77A1 LYS 133 H -0.00 0.12 -0.29 -0.55 8.42 7.69 2k77A1 LYS 133 HA -0.00 0.12 0.51 -0.75 4.32 4.19 2k77A1 LYS 133 HB2 -0.00 -0.15 0.22 -0.04 1.87 1.89 2k77A1 LYS 133 HB3 -0.00 0.10 0.07 -0.04 1.79 1.91 2k77A1 LYS 133 HG2 -0.00 0.06 0.03 -0.04 1.46 1.51 2k77A1 LYS 133 HG3 -0.00 -0.12 0.05 -0.04 1.46 1.35 2k77A1 LYS 133 HD2 -0.00 -0.12 0.18 -0.04 1.69 1.70 2k77A1 LYS 133 HD3 -0.00 0.08 0.06 -0.04 1.68 1.78 2k77A1 LYS 133 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2k77A1 LYS 133 HE3 -0.00 -0.11 0.02 -0.04 2.99 2.86 2k77A1 ALA 134 H -0.00 0.55 -0.03 -0.55 8.40 8.37 2k77A1 ALA 134 HA -0.01 0.05 0.36 -0.75 4.34 3.99 2k77A1 ALA 134 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.36 2k77A1 ARG 135 H -0.01 0.53 -0.12 -0.55 8.46 8.31 2k77A1 ARG 135 HA -0.02 -0.05 0.38 -0.75 4.34 3.89 2k77A1 ARG 135 HB2 -0.00 0.04 0.16 -0.04 1.90 2.06 2k77A1 ARG 135 HB3 -0.01 0.01 -0.02 -0.04 1.80 1.74 2k77A1 ARG 135 HG2 -0.01 -0.07 0.01 -0.04 1.67 1.57 2k77A1 ARG 135 HG3 -0.00 0.09 0.05 -0.04 1.67 1.77 2k77A1 ARG 135 HD2 0.00 -0.02 -0.10 -0.04 3.22 3.05 2k77A1 ARG 135 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 2k77A1 GLN 136 H -0.01 0.55 -0.16 -0.55 8.47 8.31 2k77A1 GLN 136 HA -0.01 0.01 0.27 -0.75 4.36 3.88 2k77A1 GLN 136 HB2 -0.01 0.11 0.18 -0.04 2.15 2.39 2k77A1 GLN 136 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 2k77A1 GLN 136 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 2k77A1 GLN 136 HG3 -0.00 0.01 0.09 -0.04 2.39 2.44 2k77A1 GLN 136 HE21 -0.00 0.33 -0.16 -0.04 6.97 7.10 2k77A1 GLN 136 HE22 -0.00 -0.05 -0.08 -0.04 7.69 7.51 2k77A1 GLN 137 H -0.01 0.50 -0.17 -0.55 8.47 8.25 2k77A1 GLN 137 HA -0.01 0.06 0.55 -0.75 4.36 4.21 2k77A1 GLN 137 HB2 -0.01 0.11 0.13 -0.04 2.15 2.34 2k77A1 GLN 137 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.91 2k77A1 GLN 137 HG2 -0.01 0.03 -0.00 -0.04 2.40 2.37 2k77A1 GLN 137 HG3 -0.01 0.05 -0.05 -0.04 2.39 2.34 2k77A1 GLN 137 HE21 -0.01 -0.03 0.03 -0.04 6.97 6.92 2k77A1 GLN 137 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.66 2k77A1 VAL 138 H -0.03 0.66 -0.06 -0.55 8.24 8.27 2k77A1 VAL 138 HA -0.04 -0.03 0.40 -0.75 4.13 3.70 2k77A1 VAL 138 HB -0.05 0.15 0.11 -0.04 2.12 2.30 2k77A1 VAL 138 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.69 2k77A1 VAL 138 HG23 -0.04 -0.02 -0.00 -0.04 0.95 0.85 2k77A1 LEU 139 H -0.03 0.75 -0.03 -0.55 8.37 8.50 2k77A1 LEU 139 HA -0.05 -0.02 0.32 -0.75 4.35 3.84 2k77A1 LEU 139 HB2 -0.02 0.12 0.04 -0.04 1.64 1.73 2k77A1 LEU 139 HB3 -0.01 -0.00 0.02 -0.04 1.64 1.60 2k77A1 LEU 139 HG -0.03 -0.00 0.06 -0.04 1.64 1.62 2k77A1 LEU 139 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2k77A1 LEU 139 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 2k77A1 GLN 140 H -0.02 0.35 -0.39 -0.55 8.47 7.87 2k77A1 GLN 140 HA -0.01 0.10 0.69 -0.75 4.36 4.39 2k77A1 GLN 140 HB2 -0.01 0.10 0.19 -0.04 2.15 2.39 2k77A1 GLN 140 HB3 -0.00 -0.07 -0.06 -0.04 2.02 1.85 2k77A1 GLN 140 HG2 -0.00 0.01 -0.05 -0.04 2.40 2.32 2k77A1 GLN 140 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.37 2k77A1 GLN 140 HE21 -0.01 0.37 -0.17 -0.04 6.97 7.12 2k77A1 GLN 140 HE22 -0.00 -0.06 -0.09 -0.04 7.69 7.50 2k77A1 LEU 141 H -0.02 0.72 0.07 -0.55 8.37 8.59 2k77A1 LEU 141 HA -0.01 -0.01 0.19 -0.75 4.35 3.77 2k77A1 LEU 141 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 2k77A1 LEU 141 HB3 -0.02 -0.00 0.13 -0.04 1.64 1.70 2k77A1 LEU 141 HG -0.01 -0.09 0.01 -0.04 1.64 1.51 2k77A1 LEU 141 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2k77A1 LEU 141 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.73 2k77A1 LEU 142 H -0.03 0.49 -0.31 -0.55 8.37 7.97 2k77A1 LEU 142 HA -0.01 -0.06 0.47 -0.75 4.35 3.99 2k77A1 LEU 142 HB2 -0.04 -0.11 0.13 -0.04 1.64 1.57 2k77A1 LEU 142 HB3 -0.09 -0.06 0.09 -0.04 1.64 1.54 2k77A1 LEU 142 HG -0.04 0.16 -0.09 -0.04 1.64 1.63 2k77A1 LEU 142 HD13 0.04 0.00 -0.20 -0.04 0.93 0.73 2k77A1 LEU 142 HD23 -0.16 -0.03 -0.08 -0.04 0.89 0.58 2k77A1 GLY 143 H 0.01 0.22 -0.35 -0.55 8.43 7.76 2k77A1 GLY 143 HA2 0.02 0.01 0.24 -0.51 4.01 3.77 2k77A1 GLY 143 HA3 0.03 0.11 0.62 -0.51 4.01 4.25 2k77A1 SER 144 H 0.01 0.31 0.22 -0.55 8.46 8.45 2k77A1 SER 144 HA 0.01 0.14 0.70 -0.75 4.49 4.58 2k77A1 SER 144 HB2 0.00 0.11 0.25 -0.04 3.95 4.28 2k77A1 SER 144 HB3 0.01 -0.02 0.17 -0.04 3.93 4.05 2k77A1 ASN 145 H 0.00 0.15 -0.11 -0.55 8.53 8.02 2k77A1 ASN 145 HA 0.00 0.13 0.35 -0.75 4.76 4.48 2k77A1 ASN 145 HB2 -0.00 -0.09 -0.31 -0.04 2.88 2.43 2k77A1 ASN 145 HB3 -0.00 0.02 -0.06 -0.04 2.79 2.71 2k77A1 ASN 145 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 2k77A1 ASN 145 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69