============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 4 1.040 7.156 3.465 -9.690 -99.200 -91.000 TRP6 4 1.020 9.400 3.870 -9.073 -99.200 -91.000 TYR 5 0.840 0.516 4.996 -5.250 -99.200 -91.000 PHE 15 1.000 -8.392 -5.162 -12.624 -99.200 -91.000 PHE 17 1.000 -3.412 -0.252 -4.665 -99.200 -91.000 TYR 33 0.840 -8.134 -3.130 -4.159 -99.200 -91.000 TYR 56 0.840 -1.562 5.082 13.903 -99.200 -91.000 TYR 67 0.840 1.706 -6.686 9.900 -99.200 -91.000 PHE 68 1.000 4.048 0.682 6.975 -99.200 -91.000 HIS 75 0.900 -13.519 2.858 10.406 -99.200 -91.000 TYR 84 0.840 8.917 -3.056 7.012 -99.200 -91.000 HIS 113 0.900 2.882 -8.015 -18.041 -99.200 -91.000 HIS 114 0.900 6.564 -0.982 -17.703 -99.200 -91.000 HIS 115 0.900 13.883 -3.178 -18.888 -99.200 -91.000 HIS 116 0.900 10.444 -10.601 -22.230 -99.200 -91.000 HIS 117 0.900 14.167 -10.404 -16.791 -99.200 -91.000 HIS 118 0.900 15.490 -9.362 -24.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k49A13 MET 1 HA 0.04 -0.00 0.20 -0.75 4.52 4.00 2k49A13 MET 1 HB2 0.03 -0.09 0.01 -0.04 2.15 2.05 2k49A13 MET 1 HB3 0.03 -0.04 0.04 -0.04 2.03 2.02 2k49A13 MET 1 HG2 0.02 -0.01 0.06 -0.04 2.63 2.66 2k49A13 MET 1 HG3 0.02 -0.05 0.03 -0.04 2.56 2.51 2k49A13 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 2k49A13 SER 2 H 0.04 0.13 0.09 -0.55 8.46 8.17 2k49A13 SER 2 HA 0.10 0.13 0.71 -0.75 4.49 4.68 2k49A13 SER 2 HB2 0.05 -0.07 0.13 -0.04 3.95 4.02 2k49A13 SER 2 HB3 0.12 -0.16 0.26 -0.04 3.93 4.10 2k49A13 GLY 3 H 0.25 0.01 0.13 -0.55 8.43 8.28 2k49A13 GLY 3 HA2 -0.05 -0.01 0.12 -0.51 4.01 3.55 2k49A13 GLY 3 HA3 -0.05 0.18 0.66 -0.51 4.01 4.29 2k49A13 TRP 4 H -0.46 0.56 0.31 -0.55 7.97 7.83 2k49A13 TRP 4 HA 0.01 0.13 0.47 -0.75 4.62 4.47 2k49A13 TRP 4 HB2 0.05 0.07 0.15 -0.04 3.23 3.45 2k49A13 TRP 4 HB3 0.01 0.10 -0.08 -0.04 3.23 3.22 2k49A13 TRP 4 HD1 0.06 0.09 -0.36 -0.04 7.22 6.97 2k49A13 TRP 4 HE1 0.05 -0.02 -0.13 -0.04 10.20 10.06 2k49A13 TRP 4 HE3 -0.01 -0.05 -0.38 -0.04 7.59 7.11 2k49A13 TRP 4 HZ2 0.01 0.00 -0.07 -0.04 7.44 7.35 2k49A13 TRP 4 HZ3 -0.00 -0.02 -0.03 -0.04 7.13 7.03 2k49A13 TRP 4 HH2 -0.00 0.00 -0.16 -0.04 7.19 6.99 2k49A13 TYR 5 H 0.43 0.67 0.34 -0.55 8.29 9.18 2k49A13 TYR 5 HA 0.05 0.26 1.08 -0.75 4.56 5.20 2k49A13 TYR 5 HB2 0.05 -0.03 0.14 -0.04 3.06 3.18 2k49A13 TYR 5 HB3 0.04 -0.07 -0.01 -0.04 2.98 2.90 2k49A13 TYR 5 HD2 0.09 -0.00 -0.19 -0.04 7.15 7.01 2k49A13 TYR 5 HE2 0.06 0.13 -0.10 -0.04 6.85 6.90 2k49A13 GLU 6 H 0.23 0.56 0.32 -0.55 8.60 9.16 2k49A13 GLU 6 HA 0.26 0.28 1.00 -0.75 4.29 5.07 2k49A13 GLU 6 HB2 0.19 -0.01 0.16 -0.04 2.09 2.38 2k49A13 GLU 6 HB3 0.21 0.00 -0.03 -0.04 1.99 2.13 2k49A13 GLU 6 HG2 0.37 0.03 -0.04 -0.04 2.34 2.65 2k49A13 GLU 6 HG3 0.55 -0.01 -0.35 -0.04 2.34 2.49 2k49A13 LEU 7 H 0.17 0.73 0.26 -0.55 8.37 8.99 2k49A13 LEU 7 HA 0.26 0.17 0.90 -0.75 4.35 4.92 2k49A13 LEU 7 HB2 0.10 0.01 -0.04 -0.04 1.64 1.67 2k49A13 LEU 7 HB3 0.09 -0.03 0.14 -0.04 1.64 1.81 2k49A13 LEU 7 HG 0.22 -0.01 -0.37 -0.04 1.64 1.44 2k49A13 LEU 7 HD13 0.27 0.02 -0.28 -0.04 0.93 0.90 2k49A13 LEU 7 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.67 2k49A13 SER 8 H 0.19 0.83 0.36 -0.55 8.46 9.30 2k49A13 SER 8 HA 0.11 0.04 0.82 -0.75 4.49 4.70 2k49A13 SER 8 HB2 0.12 -0.00 -0.16 -0.04 3.95 3.86 2k49A13 SER 8 HB3 0.11 0.05 0.00 -0.04 3.93 4.06 2k49A13 LYS 9 H 0.07 0.21 0.05 -0.55 8.42 8.20 2k49A13 LYS 9 HA -0.06 0.21 0.85 -0.75 4.32 4.56 2k49A13 LYS 9 HB2 -0.04 -0.11 -0.01 -0.04 1.87 1.66 2k49A13 LYS 9 HB3 -0.02 0.05 0.10 -0.04 1.79 1.88 2k49A13 LYS 9 HG2 -0.14 0.21 -0.14 -0.04 1.46 1.35 2k49A13 LYS 9 HG3 -0.48 0.04 -0.24 -0.04 1.46 0.75 2k49A13 LYS 9 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.59 2k49A13 LYS 9 HD3 -0.16 -0.04 0.00 -0.04 1.68 1.44 2k49A13 LYS 9 HE2 -0.38 0.04 -0.07 -0.04 2.99 2.54 2k49A13 LYS 9 HE3 0.01 -0.08 -0.05 -0.04 2.99 2.83 2k49A13 SER 10 H -0.09 0.74 0.26 -0.55 8.46 8.82 2k49A13 SER 10 HA -0.00 0.20 0.65 -0.75 4.49 4.59 2k49A13 SER 10 HB2 -0.01 0.11 0.00 -0.04 3.95 4.01 2k49A13 SER 10 HB3 -0.04 -0.09 0.05 -0.04 3.93 3.81 2k49A13 SER 11 H -0.02 0.18 0.15 -0.55 8.46 8.23 2k49A13 SER 11 HA -0.01 0.14 0.30 -0.75 4.49 4.17 2k49A13 SER 11 HB2 -0.01 0.05 0.13 -0.04 3.95 4.07 2k49A13 SER 11 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 2k49A13 ASN 12 H -0.04 -0.03 -0.58 -0.55 8.53 7.34 2k49A13 ASN 12 HA -0.03 0.26 0.82 -0.75 4.76 5.05 2k49A13 ASN 12 HB2 -0.03 0.05 0.14 -0.04 2.88 3.01 2k49A13 ASN 12 HB3 -0.03 0.02 -0.01 -0.04 2.79 2.73 2k49A13 ASN 12 HD21 -0.02 0.04 -0.01 -0.04 7.03 7.00 2k49A13 ASN 12 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.63 2k49A13 ASP 13 H -0.08 0.49 -0.22 -0.55 8.40 8.05 2k49A13 ASP 13 HA -0.18 0.07 0.27 -0.75 4.63 4.04 2k49A13 ASP 13 HB2 -0.06 -0.02 -0.21 -0.04 2.71 2.38 2k49A13 ASP 13 HB3 -0.07 0.22 0.14 -0.04 2.70 2.95 2k49A13 GLN 14 H -0.13 -0.12 -0.48 -0.55 8.47 7.20 2k49A13 GLN 14 HA -0.17 0.28 0.79 -0.75 4.36 4.50 2k49A13 GLN 14 HB2 -0.04 -0.15 -0.04 -0.04 2.15 1.87 2k49A13 GLN 14 HB3 0.02 0.14 -0.02 -0.04 2.02 2.12 2k49A13 GLN 14 HG2 -0.01 0.08 -0.09 -0.04 2.40 2.33 2k49A13 GLN 14 HG3 -0.04 -0.04 -0.13 -0.04 2.39 2.14 2k49A13 GLN 14 HE21 0.04 0.02 -0.33 -0.04 6.97 6.66 2k49A13 GLN 14 HE22 0.00 0.00 -0.12 -0.04 7.69 7.53 2k49A13 PHE 15 H 0.21 0.50 0.17 -0.55 8.34 8.67 2k49A13 PHE 15 HA 0.09 0.21 0.77 -0.75 4.62 4.94 2k49A13 PHE 15 HB2 0.15 -0.07 -0.04 -0.04 3.15 3.14 2k49A13 PHE 15 HB3 0.11 -0.01 -0.09 -0.04 3.06 3.03 2k49A13 PHE 15 HD2 0.07 0.02 -0.34 -0.04 7.28 6.98 2k49A13 PHE 15 HE2 0.03 0.02 -0.04 -0.04 7.38 7.36 2k49A13 PHE 15 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 2k49A13 LYS 16 H 0.25 0.70 0.32 -0.55 8.42 9.13 2k49A13 LYS 16 HA 0.24 0.20 0.76 -0.75 4.32 4.76 2k49A13 LYS 16 HB2 0.02 0.11 -0.11 -0.04 1.87 1.85 2k49A13 LYS 16 HB3 0.06 -0.01 -0.30 -0.04 1.79 1.51 2k49A13 LYS 16 HG2 0.07 -0.00 -0.09 -0.04 1.46 1.40 2k49A13 LYS 16 HG3 0.08 -0.04 0.01 -0.04 1.46 1.48 2k49A13 LYS 16 HD2 0.01 0.05 -0.13 -0.04 1.69 1.59 2k49A13 LYS 16 HD3 0.01 -0.05 -0.16 -0.04 1.68 1.44 2k49A13 LYS 16 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.84 2k49A13 LYS 16 HE3 0.02 -0.07 -0.23 -0.04 2.99 2.66 2k49A13 PHE 17 H -0.13 0.19 0.17 -0.55 8.34 8.02 2k49A13 PHE 17 HA 0.12 0.37 1.22 -0.75 4.62 5.58 2k49A13 PHE 17 HB2 0.14 0.04 -0.10 -0.04 3.15 3.18 2k49A13 PHE 17 HB3 0.07 -0.10 -0.09 -0.04 3.06 2.90 2k49A13 PHE 17 HD2 0.09 -0.04 -0.20 -0.04 7.28 7.08 2k49A13 PHE 17 HE2 -0.09 -0.01 -0.03 -0.04 7.38 7.21 2k49A13 PHE 17 HZ 0.10 0.05 -0.12 -0.04 7.32 7.30 2k49A13 VAL 18 H 0.25 0.53 0.36 -0.55 8.24 8.84 2k49A13 VAL 18 HA 0.04 0.16 1.03 -0.75 4.13 4.60 2k49A13 VAL 18 HB -0.02 0.08 0.12 -0.04 2.12 2.27 2k49A13 VAL 18 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 2k49A13 VAL 18 HG23 0.05 0.02 0.04 -0.04 0.95 1.02 2k49A13 LEU 19 H 0.01 0.55 0.30 -0.55 8.37 8.69 2k49A13 LEU 19 HA -0.32 0.26 1.03 -0.75 4.35 4.56 2k49A13 LEU 19 HB2 -0.01 0.03 -0.01 -0.04 1.64 1.61 2k49A13 LEU 19 HB3 -0.02 -0.13 0.19 -0.04 1.64 1.63 2k49A13 LEU 19 HG -0.20 -0.09 -0.33 -0.04 1.64 0.98 2k49A13 LEU 19 HD13 -0.92 0.06 -0.14 -0.04 0.93 -0.11 2k49A13 LEU 19 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 2k49A13 LYS 20 H -0.55 0.63 0.32 -0.55 8.42 8.26 2k49A13 LYS 20 HA -0.30 0.18 1.01 -0.75 4.32 4.46 2k49A13 LYS 20 HB2 -1.13 0.04 -0.02 -0.04 1.87 0.73 2k49A13 LYS 20 HB3 -0.57 -0.06 -0.35 -0.04 1.79 0.77 2k49A13 LYS 20 HG2 -0.19 -0.07 -0.40 -0.04 1.46 0.76 2k49A13 LYS 20 HG3 -0.25 -0.05 -0.42 -0.04 1.46 0.70 2k49A13 LYS 20 HD2 -0.11 0.28 -0.18 -0.04 1.69 1.63 2k49A13 LYS 20 HD3 -0.05 -0.05 -0.12 -0.04 1.68 1.42 2k49A13 LYS 20 HE2 -0.00 -0.02 -0.11 -0.04 2.99 2.81 2k49A13 LYS 20 HE3 -0.24 -0.00 -0.11 -0.04 2.99 2.60 2k49A13 ALA 21 H -0.25 0.51 0.21 -0.55 8.40 8.32 2k49A13 ALA 21 HA -0.19 0.21 0.48 -0.75 4.34 4.09 2k49A13 ALA 21 HB3 -0.07 -0.01 0.13 -0.04 1.41 1.41 2k49A13 GLY 22 H -0.01 0.23 0.12 -0.55 8.43 8.22 2k49A13 GLY 22 HA2 0.33 0.07 0.41 -0.51 4.01 4.31 2k49A13 GLY 22 HA3 0.12 0.08 0.38 -0.51 4.01 4.07 2k49A13 ASN 23 H 0.01 -0.02 -0.49 -0.55 8.53 7.48 2k49A13 ASN 23 HA 0.10 0.21 0.64 -0.75 4.76 4.95 2k49A13 ASN 23 HB2 0.04 0.06 0.09 -0.04 2.88 3.03 2k49A13 ASN 23 HB3 0.03 0.01 0.02 -0.04 2.79 2.82 2k49A13 ASN 23 HD21 0.01 0.05 -0.03 -0.04 7.03 7.02 2k49A13 ASN 23 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 2k49A13 GLY 24 H -0.07 0.52 -0.32 -0.55 8.43 8.01 2k49A13 GLY 24 HA2 -0.13 0.07 0.19 -0.51 4.01 3.63 2k49A13 GLY 24 HA3 0.17 0.14 0.53 -0.51 4.01 4.34 2k49A13 GLU 25 H -0.08 -0.07 -0.26 -0.55 8.60 7.64 2k49A13 GLU 25 HA -0.04 0.15 0.56 -0.75 4.29 4.21 2k49A13 GLU 25 HB2 -0.01 0.06 -0.05 -0.04 2.09 2.05 2k49A13 GLU 25 HB3 -0.03 -0.12 0.03 -0.04 1.99 1.84 2k49A13 GLU 25 HG2 0.01 0.07 -0.31 -0.04 2.34 2.06 2k49A13 GLU 25 HG3 0.00 0.02 0.00 -0.04 2.34 2.32 2k49A13 VAL 26 H -0.05 0.15 0.16 -0.55 8.24 7.96 2k49A13 VAL 26 HA -0.12 0.14 0.57 -0.75 4.13 3.97 2k49A13 VAL 26 HB -0.05 -0.03 0.11 -0.04 2.12 2.10 2k49A13 VAL 26 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.67 2k49A13 VAL 26 HG23 -0.05 0.01 -0.01 -0.04 0.95 0.87 2k49A13 ILE 27 H -0.07 0.55 0.44 -0.55 8.25 8.62 2k49A13 ILE 27 HA 0.09 0.15 0.95 -0.75 4.18 4.62 2k49A13 ILE 27 HB 0.23 -0.01 0.01 -0.04 1.89 2.08 2k49A13 ILE 27 HG12 -0.06 0.11 0.05 -0.04 1.49 1.55 2k49A13 ILE 27 HG13 0.03 -0.01 -0.02 -0.04 1.21 1.17 2k49A13 ILE 27 HG23 0.07 -0.00 -0.09 -0.04 0.93 0.88 2k49A13 ILE 27 HD13 0.02 -0.00 -0.22 -0.04 0.88 0.64 2k49A13 LEU 28 H -0.03 0.33 0.31 -0.55 8.37 8.43 2k49A13 LEU 28 HA -0.10 0.22 0.84 -0.75 4.35 4.56 2k49A13 LEU 28 HB2 0.05 -0.03 0.10 -0.04 1.64 1.71 2k49A13 LEU 28 HB3 0.03 -0.01 -0.08 -0.04 1.64 1.55 2k49A13 LEU 28 HG 0.13 0.03 -0.14 -0.04 1.64 1.62 2k49A13 LEU 28 HD13 -0.13 -0.00 -0.28 -0.04 0.93 0.48 2k49A13 LEU 28 HD23 0.20 0.04 -0.42 -0.04 0.89 0.67 2k49A13 THR 29 H -0.10 0.77 0.24 -0.55 8.28 8.64 2k49A13 THR 29 HA -0.08 0.09 0.94 -0.75 4.39 4.58 2k49A13 THR 29 HB -0.10 0.05 0.12 -0.04 4.32 4.35 2k49A13 THR 29 HG23 -0.07 0.03 -0.09 -0.04 1.22 1.04 2k49A13 SER 30 H -0.27 0.51 0.30 -0.55 8.46 8.45 2k49A13 SER 30 HA -0.17 0.02 0.56 -0.75 4.49 4.14 2k49A13 SER 30 HB2 -0.73 0.09 0.22 -0.04 3.95 3.49 2k49A13 SER 30 HB3 -0.83 -0.10 0.23 -0.04 3.93 3.19 2k49A13 GLU 31 H -0.21 0.12 0.12 -0.55 8.60 8.07 2k49A13 GLU 31 HA -0.11 0.19 0.63 -0.75 4.29 4.25 2k49A13 GLU 31 HB2 -0.14 -0.12 0.16 -0.04 2.09 1.94 2k49A13 GLU 31 HB3 -0.13 0.05 0.03 -0.04 1.99 1.89 2k49A13 GLU 31 HG2 -0.30 0.04 0.03 -0.04 2.34 2.07 2k49A13 GLU 31 HG3 -0.47 0.01 -0.29 -0.04 2.34 1.54 2k49A13 LEU 32 H -0.11 0.11 0.10 -0.55 8.37 7.92 2k49A13 LEU 32 HA 0.05 0.28 0.56 -0.75 4.35 4.48 2k49A13 LEU 32 HB2 -0.04 -0.02 0.16 -0.04 1.64 1.69 2k49A13 LEU 32 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.57 2k49A13 LEU 32 HG -0.04 -0.01 -0.02 -0.04 1.64 1.53 2k49A13 LEU 32 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2k49A13 LEU 32 HD23 0.00 0.01 -0.23 -0.04 0.89 0.63 2k49A13 TYR 33 H 0.34 0.84 0.38 -0.55 8.29 9.30 2k49A13 TYR 33 HA 0.08 0.10 0.68 -0.75 4.56 4.66 2k49A13 TYR 33 HB2 0.22 0.01 0.04 -0.04 3.06 3.29 2k49A13 TYR 33 HB3 0.13 -0.15 0.03 -0.04 2.98 2.95 2k49A13 TYR 33 HD2 0.12 0.10 0.00 -0.04 7.15 7.33 2k49A13 TYR 33 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.79 2k49A13 THR 34 H 0.22 0.08 0.17 -0.55 8.28 8.20 2k49A13 THR 34 HA 0.14 0.20 0.64 -0.75 4.39 4.61 2k49A13 THR 34 HB 0.09 0.05 0.04 -0.04 4.32 4.46 2k49A13 THR 34 HG23 0.06 0.03 0.03 -0.04 1.22 1.30 2k49A13 GLY 35 H 0.18 0.02 0.14 -0.55 8.43 8.22 2k49A13 GLY 35 HA2 0.17 0.30 0.84 -0.51 4.01 4.81 2k49A13 GLY 35 HA3 0.07 -0.00 0.33 -0.51 4.01 3.89 2k49A13 LYS 36 H -0.15 0.27 0.17 -0.55 8.42 8.15 2k49A13 LYS 36 HA -0.96 0.11 0.40 -0.75 4.32 3.12 2k49A13 LYS 36 HB2 -0.76 0.11 0.11 -0.04 1.87 1.29 2k49A13 LYS 36 HB3 -0.27 -0.02 0.13 -0.04 1.79 1.59 2k49A13 LYS 36 HG2 -0.27 -0.01 -0.20 -0.04 1.46 0.94 2k49A13 LYS 36 HG3 -0.51 0.00 0.01 -0.04 1.46 0.92 2k49A13 LYS 36 HD2 -0.17 0.03 -0.00 -0.04 1.69 1.51 2k49A13 LYS 36 HD3 -0.14 0.02 -0.02 -0.04 1.68 1.50 2k49A13 LYS 36 HE2 -0.11 0.01 -0.04 -0.04 2.99 2.81 2k49A13 LYS 36 HE3 -0.12 -0.03 -0.02 -0.04 2.99 2.78 2k49A13 SER 37 H -0.14 0.12 -0.08 -0.55 8.46 7.82 2k49A13 SER 37 HA -0.13 0.12 0.42 -0.75 4.49 4.15 2k49A13 SER 37 HB2 -0.07 0.06 0.09 -0.04 3.95 3.99 2k49A13 SER 37 HB3 -0.05 -0.04 0.04 -0.04 3.93 3.84 2k49A13 GLY 38 H -0.06 0.03 -0.39 -0.55 8.43 7.47 2k49A13 GLY 38 HA2 -0.02 0.09 0.41 -0.51 4.01 3.97 2k49A13 GLY 38 HA3 0.05 0.01 0.29 -0.51 4.01 3.84 2k49A13 ALA 39 H -0.20 0.42 -0.16 -0.55 8.40 7.91 2k49A13 ALA 39 HA -1.08 0.07 0.42 -0.75 4.34 2.99 2k49A13 ALA 39 HB3 -0.12 0.03 0.02 -0.04 1.41 1.29 2k49A13 MET 40 H -0.26 0.57 -0.09 -0.55 8.47 8.14 2k49A13 MET 40 HA -0.35 0.05 0.45 -0.75 4.52 3.91 2k49A13 MET 40 HB2 -0.18 0.05 0.14 -0.04 2.15 2.13 2k49A13 MET 40 HB3 -0.18 0.01 0.02 -0.04 2.03 1.83 2k49A13 MET 40 HG2 -0.19 -0.01 -0.00 -0.04 2.63 2.38 2k49A13 MET 40 HG3 -0.22 0.15 0.04 -0.04 2.56 2.49 2k49A13 MET 40 HE3 -0.12 -0.02 -0.10 -0.04 2.10 1.82 2k49A13 ASN 41 H -0.18 0.62 -0.14 -0.55 8.53 8.29 2k49A13 ASN 41 HA -0.11 -0.00 0.36 -0.75 4.76 4.25 2k49A13 ASN 41 HB2 -0.07 0.11 0.14 -0.04 2.88 3.02 2k49A13 ASN 41 HB3 -0.06 0.11 0.14 -0.04 2.79 2.95 2k49A13 ASN 41 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 2k49A13 ASN 41 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 2k49A13 GLY 42 H -0.20 0.51 -0.29 -0.55 8.43 7.91 2k49A13 GLY 42 HA2 0.07 -0.04 0.45 -0.51 4.01 3.98 2k49A13 GLY 42 HA3 0.08 0.09 0.32 -0.51 4.01 4.00 2k49A13 ILE 43 H -0.52 0.40 -0.18 -0.55 8.25 7.40 2k49A13 ILE 43 HA -0.60 0.02 0.36 -0.75 4.18 3.20 2k49A13 ILE 43 HB -0.53 0.08 0.19 -0.04 1.89 1.59 2k49A13 ILE 43 HG12 -1.72 -0.04 -0.05 -0.04 1.49 -0.36 2k49A13 ILE 43 HG13 -1.28 0.28 0.07 -0.04 1.21 0.24 2k49A13 ILE 43 HG23 -1.03 -0.00 -0.14 -0.04 0.93 -0.28 2k49A13 ILE 43 HD13 -0.42 -0.04 -0.11 -0.04 0.88 0.27 2k49A13 GLU 44 H -0.27 0.67 0.00 -0.55 8.60 8.46 2k49A13 GLU 44 HA -0.16 0.07 0.40 -0.75 4.29 3.85 2k49A13 GLU 44 HB2 -0.10 0.07 0.09 -0.04 2.09 2.10 2k49A13 GLU 44 HB3 -0.09 -0.02 0.02 -0.04 1.99 1.86 2k49A13 GLU 44 HG2 -0.14 0.01 0.01 -0.04 2.34 2.17 2k49A13 GLU 44 HG3 -0.18 0.21 -0.02 -0.04 2.34 2.30 2k49A13 SER 45 H -0.09 0.50 -0.31 -0.55 8.46 8.02 2k49A13 SER 45 HA -0.01 -0.01 0.45 -0.75 4.49 4.16 2k49A13 SER 45 HB2 0.03 0.18 0.16 -0.04 3.95 4.28 2k49A13 SER 45 HB3 0.03 -0.12 0.03 -0.04 3.93 3.83 2k49A13 VAL 46 H -0.01 0.52 -0.18 -0.55 8.24 8.02 2k49A13 VAL 46 HA 0.11 -0.03 0.39 -0.75 4.13 3.84 2k49A13 VAL 46 HB 0.06 0.20 0.15 -0.04 2.12 2.50 2k49A13 VAL 46 HG13 0.30 -0.01 -0.14 -0.04 0.97 1.07 2k49A13 VAL 46 HG23 0.27 0.07 -0.06 -0.04 0.95 1.19 2k49A13 GLN 47 H -0.04 0.51 -0.11 -0.55 8.47 8.27 2k49A13 GLN 47 HA 0.08 0.25 0.35 -0.75 4.36 4.29 2k49A13 GLN 47 HB2 -0.05 0.07 0.13 -0.04 2.15 2.26 2k49A13 GLN 47 HB3 0.01 -0.04 -0.00 -0.04 2.02 1.94 2k49A13 GLN 47 HG2 0.06 0.27 -0.01 -0.04 2.40 2.67 2k49A13 GLN 47 HG3 -0.19 0.07 0.05 -0.04 2.39 2.29 2k49A13 GLN 47 HE21 -0.03 0.50 0.02 -0.04 6.97 7.41 2k49A13 GLN 47 HE22 -0.09 -0.16 -0.02 -0.04 7.69 7.37 2k49A13 THR 48 H -0.00 0.35 -0.36 -0.55 8.28 7.72 2k49A13 THR 48 HA 0.01 0.05 0.50 -0.75 4.39 4.19 2k49A13 THR 48 HB 0.00 0.05 0.15 -0.04 4.32 4.48 2k49A13 THR 48 HG23 0.00 -0.04 -0.03 -0.04 1.22 1.11 2k49A13 ASN 49 H 0.04 0.55 -0.10 -0.55 8.53 8.47 2k49A13 ASN 49 HA 0.03 -0.02 0.52 -0.75 4.76 4.54 2k49A13 ASN 49 HB2 0.07 0.04 0.07 -0.04 2.88 3.03 2k49A13 ASN 49 HB3 0.07 -0.03 0.01 -0.04 2.79 2.79 2k49A13 ASN 49 HD21 0.07 -0.10 -0.30 -0.04 7.03 6.66 2k49A13 ASN 49 HD22 0.04 -0.25 -0.22 -0.04 7.74 7.28 2k49A13 SER 50 H 0.06 0.49 -0.30 -0.55 8.46 8.17 2k49A13 SER 50 HA 0.06 -0.09 0.15 -0.75 4.49 3.86 2k49A13 SER 50 HB2 0.09 0.04 -0.08 -0.04 3.95 3.96 2k49A13 SER 50 HB3 0.05 0.15 -0.04 -0.04 3.93 4.05 2k49A13 PRO 51 HA 0.01 0.06 0.56 -0.51 4.44 4.57 2k49A13 PRO 51 HB2 0.01 -0.07 0.02 -0.04 2.28 2.20 2k49A13 PRO 51 HB3 0.01 0.01 0.07 -0.04 2.02 2.08 2k49A13 PRO 51 HG2 0.02 0.06 -0.03 -0.04 2.03 2.03 2k49A13 PRO 51 HG3 0.02 -0.00 0.03 -0.04 2.03 2.03 2k49A13 PRO 51 HD2 0.03 0.15 -0.65 -0.04 3.68 3.16 2k49A13 PRO 51 HD3 0.03 0.21 -0.01 -0.04 3.65 3.84 2k49A13 ILE 52 H 0.03 0.41 -0.53 -0.55 8.25 7.61 2k49A13 ILE 52 HA 0.02 0.01 0.74 -0.75 4.18 4.20 2k49A13 ILE 52 HB 0.03 0.07 0.27 -0.04 1.89 2.22 2k49A13 ILE 52 HG12 0.01 -0.07 -0.04 -0.04 1.49 1.35 2k49A13 ILE 52 HG13 0.02 0.24 0.05 -0.04 1.21 1.48 2k49A13 ILE 52 HG23 0.03 -0.07 -0.06 -0.04 0.93 0.78 2k49A13 ILE 52 HD13 0.01 -0.04 -0.03 -0.04 0.88 0.78 2k49A13 GLU 53 H 0.02 0.28 0.09 -0.55 8.60 8.44 2k49A13 GLU 53 HA 0.03 0.14 0.26 -0.75 4.29 3.96 2k49A13 GLU 53 HB2 -0.03 0.09 0.10 -0.04 2.09 2.20 2k49A13 GLU 53 HB3 -0.00 -0.06 0.13 -0.04 1.99 2.02 2k49A13 GLU 53 HG2 -0.15 -0.02 -0.24 -0.04 2.34 1.89 2k49A13 GLU 53 HG3 -0.15 0.01 0.01 -0.04 2.34 2.17 2k49A13 ALA 54 H 0.08 0.09 -0.18 -0.55 8.40 7.84 2k49A13 ALA 54 HA 0.34 0.02 0.24 -0.75 4.34 4.19 2k49A13 ALA 54 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 2k49A13 ARG 55 H 0.11 0.38 -0.73 -0.55 8.46 7.66 2k49A13 ARG 55 HA -0.00 0.07 0.59 -0.75 4.34 4.24 2k49A13 ARG 55 HB2 0.07 0.22 0.11 -0.04 1.90 2.26 2k49A13 ARG 55 HB3 0.04 0.05 0.25 -0.04 1.80 2.09 2k49A13 ARG 55 HG2 0.02 -0.12 -0.05 -0.04 1.67 1.48 2k49A13 ARG 55 HG3 0.02 -0.04 0.06 -0.04 1.67 1.67 2k49A13 ARG 55 HD2 -0.03 0.19 -0.08 -0.04 3.22 3.27 2k49A13 ARG 55 HD3 -0.04 0.02 -0.08 -0.04 3.22 3.08 2k49A13 TYR 56 H 0.33 0.33 -0.27 -0.55 8.29 8.13 2k49A13 TYR 56 HA 0.07 0.05 0.36 -0.75 4.56 4.28 2k49A13 TYR 56 HB2 0.00 -0.17 0.10 -0.04 3.06 2.95 2k49A13 TYR 56 HB3 -0.01 0.17 0.15 -0.04 2.98 3.26 2k49A13 TYR 56 HD2 -0.00 0.09 -0.04 -0.04 7.15 7.15 2k49A13 TYR 56 HE2 -0.01 -0.05 -0.04 -0.04 6.85 6.71 2k49A13 ALA 57 H 0.23 0.08 0.10 -0.55 8.40 8.26 2k49A13 ALA 57 HA -0.19 0.06 0.42 -0.75 4.34 3.88 2k49A13 ALA 57 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 2k49A13 LYS 58 H 0.09 0.18 0.08 -0.55 8.42 8.21 2k49A13 LYS 58 HA 0.07 0.12 0.77 -0.75 4.32 4.53 2k49A13 LYS 58 HB2 0.11 0.00 0.19 -0.04 1.87 2.13 2k49A13 LYS 58 HB3 0.05 0.01 0.03 -0.04 1.79 1.84 2k49A13 LYS 58 HG2 0.40 -0.03 0.01 -0.04 1.46 1.80 2k49A13 LYS 58 HG3 0.10 0.01 0.02 -0.04 1.46 1.54 2k49A13 LYS 58 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2k49A13 LYS 58 HD3 0.09 0.02 -0.06 -0.04 1.68 1.69 2k49A13 LYS 58 HE2 -0.13 -0.01 -0.04 -0.04 2.99 2.77 2k49A13 LYS 58 HE3 -0.15 0.02 -0.04 -0.04 2.99 2.78 2k49A13 GLU 59 H -0.16 0.57 0.42 -0.55 8.60 8.89 2k49A13 GLU 59 HA -0.10 0.16 0.91 -0.75 4.29 4.51 2k49A13 GLU 59 HB2 -1.08 0.00 -0.10 -0.04 2.09 0.87 2k49A13 GLU 59 HB3 -0.31 -0.03 -0.10 -0.04 1.99 1.51 2k49A13 GLU 59 HG2 -0.10 0.08 -0.17 -0.04 2.34 2.11 2k49A13 GLU 59 HG3 -0.17 -0.03 -0.53 -0.04 2.34 1.57 2k49A13 VAL 60 H 0.01 0.23 0.09 -0.55 8.24 8.02 2k49A13 VAL 60 HA 0.19 0.16 0.74 -0.75 4.13 4.47 2k49A13 VAL 60 HB 0.06 -0.00 0.05 -0.04 2.12 2.18 2k49A13 VAL 60 HG13 0.08 0.03 -0.39 -0.04 0.97 0.65 2k49A13 VAL 60 HG23 0.05 -0.02 -0.20 -0.04 0.95 0.74 2k49A13 ALA 61 H 0.29 0.62 0.11 -0.55 8.40 8.87 2k49A13 ALA 61 HA 0.17 0.09 0.31 -0.75 4.34 4.15 2k49A13 ALA 61 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.44 2k49A13 LYS 62 H 0.04 0.17 0.17 -0.55 8.42 8.24 2k49A13 LYS 62 HA 0.03 0.14 0.48 -0.75 4.32 4.22 2k49A13 LYS 62 HB2 0.00 -0.04 0.11 -0.04 1.87 1.91 2k49A13 LYS 62 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 2k49A13 LYS 62 HG2 0.02 -0.03 0.12 -0.04 1.46 1.53 2k49A13 LYS 62 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 2k49A13 LYS 62 HD2 0.01 0.01 0.06 -0.04 1.69 1.74 2k49A13 LYS 62 HD3 0.02 0.03 0.05 -0.04 1.68 1.74 2k49A13 LYS 62 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 2k49A13 LYS 62 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2k49A13 ASN 63 H 0.00 0.01 -0.34 -0.55 8.53 7.65 2k49A13 ASN 63 HA 0.00 0.12 0.36 -0.75 4.76 4.49 2k49A13 ASN 63 HB2 -0.01 -0.05 -0.04 -0.04 2.88 2.74 2k49A13 ASN 63 HB3 -0.01 0.07 0.10 -0.04 2.79 2.90 2k49A13 ASN 63 HD21 -0.04 0.04 0.01 -0.04 7.03 7.00 2k49A13 ASN 63 HD22 -0.05 0.01 -0.00 -0.04 7.74 7.66 2k49A13 ASP 64 H 0.03 0.39 -0.93 -0.55 8.40 7.35 2k49A13 ASP 64 HA 0.05 0.06 0.16 -0.75 4.63 4.14 2k49A13 ASP 64 HB2 0.02 0.23 0.11 -0.04 2.71 3.03 2k49A13 ASP 64 HB3 0.03 -0.07 0.19 -0.04 2.70 2.80 2k49A13 LYS 65 H 0.05 -0.07 -0.44 -0.55 8.42 7.41 2k49A13 LYS 65 HA 0.08 0.33 0.77 -0.75 4.32 4.74 2k49A13 LYS 65 HB2 0.00 -0.18 0.02 -0.04 1.87 1.67 2k49A13 LYS 65 HB3 0.03 0.10 -0.04 -0.04 1.79 1.84 2k49A13 LYS 65 HG2 0.02 0.14 -0.14 -0.04 1.46 1.44 2k49A13 LYS 65 HG3 0.01 0.04 -0.32 -0.04 1.46 1.15 2k49A13 LYS 65 HD2 -0.04 -0.12 -0.04 -0.04 1.69 1.45 2k49A13 LYS 65 HD3 -0.03 0.03 -0.09 -0.04 1.68 1.55 2k49A13 LYS 65 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 2k49A13 LYS 65 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 2k49A13 PRO 66 HA 0.20 0.13 0.69 -0.51 4.44 4.94 2k49A13 PRO 66 HB2 0.15 0.01 -0.02 -0.04 2.28 2.39 2k49A13 PRO 66 HB3 0.10 0.01 0.03 -0.04 2.02 2.12 2k49A13 PRO 66 HG2 0.21 -0.03 -0.16 -0.04 2.03 2.02 2k49A13 PRO 66 HG3 0.10 -0.12 -0.35 -0.04 2.03 1.62 2k49A13 PRO 66 HD2 0.14 0.45 0.08 -0.04 3.68 4.30 2k49A13 PRO 66 HD3 0.10 0.28 0.09 -0.04 3.65 4.08 2k49A13 TYR 67 H 0.16 0.80 0.46 -0.55 8.29 9.16 2k49A13 TYR 67 HA 0.43 0.09 0.52 -0.75 4.56 4.84 2k49A13 TYR 67 HB2 -0.05 -0.03 -0.03 -0.04 3.06 2.91 2k49A13 TYR 67 HB3 0.01 0.07 -0.29 -0.04 2.98 2.72 2k49A13 TYR 67 HD2 -0.01 0.05 -0.16 -0.04 7.15 6.99 2k49A13 TYR 67 HE2 -0.00 -0.05 -0.22 -0.04 6.85 6.53 2k49A13 PHE 68 H -0.01 0.21 0.22 -0.55 8.34 8.21 2k49A13 PHE 68 HA -0.14 0.30 0.95 -0.75 4.62 4.98 2k49A13 PHE 68 HB2 0.05 0.03 0.06 -0.04 3.15 3.25 2k49A13 PHE 68 HB3 0.03 -0.02 -0.12 -0.04 3.06 2.91 2k49A13 PHE 68 HD2 0.12 -0.01 -0.20 -0.04 7.28 7.15 2k49A13 PHE 68 HE2 0.12 0.01 -0.05 -0.04 7.38 7.43 2k49A13 PHE 68 HZ 0.09 0.01 -0.25 -0.04 7.32 7.13 2k49A13 ASN 69 H 0.09 0.47 0.33 -0.55 8.53 8.88 2k49A13 ASN 69 HA 0.01 0.12 1.03 -0.75 4.76 5.16 2k49A13 ASN 69 HB2 0.02 -0.02 0.07 -0.04 2.88 2.91 2k49A13 ASN 69 HB3 0.04 0.09 0.07 -0.04 2.79 2.95 2k49A13 ASN 69 HD21 0.06 0.01 -0.02 -0.04 7.03 7.04 2k49A13 ASN 69 HD22 0.14 -0.03 -0.03 -0.04 7.74 7.79 2k49A13 LEU 70 H 0.08 0.64 0.28 -0.55 8.37 8.82 2k49A13 LEU 70 HA 0.12 0.33 0.91 -0.75 4.35 4.96 2k49A13 LEU 70 HB2 0.19 -0.02 -0.13 -0.04 1.64 1.64 2k49A13 LEU 70 HB3 0.13 -0.15 0.04 -0.04 1.64 1.63 2k49A13 LEU 70 HG 0.11 0.01 -0.28 -0.04 1.64 1.44 2k49A13 LEU 70 HD13 0.12 0.05 -0.12 -0.04 0.93 0.94 2k49A13 LEU 70 HD23 0.15 -0.00 -0.12 -0.04 0.89 0.88 2k49A13 LYS 71 H 0.06 0.56 0.23 -0.55 8.42 8.71 2k49A13 LYS 71 HA 0.05 0.20 0.97 -0.75 4.32 4.78 2k49A13 LYS 71 HB2 0.00 0.19 0.07 -0.04 1.87 2.10 2k49A13 LYS 71 HB3 0.00 -0.03 -0.14 -0.04 1.79 1.58 2k49A13 LYS 71 HG2 0.04 -0.00 -0.52 -0.04 1.46 0.94 2k49A13 LYS 71 HG3 0.03 -0.10 -0.45 -0.04 1.46 0.90 2k49A13 LYS 71 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.61 2k49A13 LYS 71 HD3 0.03 -0.06 -0.10 -0.04 1.68 1.51 2k49A13 LYS 71 HE2 -0.04 -0.09 -0.02 -0.04 2.99 2.80 2k49A13 LYS 71 HE3 -0.02 -0.08 -0.13 -0.04 2.99 2.71 2k49A13 ALA 72 H 0.04 0.43 0.19 -0.55 8.40 8.52 2k49A13 ALA 72 HA 0.01 0.25 0.68 -0.75 4.34 4.52 2k49A13 ALA 72 HB3 0.04 -0.03 0.10 -0.04 1.41 1.47 2k49A13 ALA 73 H -0.02 0.17 0.14 -0.55 8.40 8.14 2k49A13 ALA 73 HA -0.11 0.15 0.34 -0.75 4.34 3.97 2k49A13 ALA 73 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2k49A13 ASN 74 H -0.01 0.02 -0.26 -0.55 8.53 7.74 2k49A13 ASN 74 HA 0.07 0.19 0.50 -0.75 4.76 4.76 2k49A13 ASN 74 HB2 0.03 -0.02 0.05 -0.04 2.88 2.90 2k49A13 ASN 74 HB3 0.05 -0.06 0.02 -0.04 2.79 2.76 2k49A13 ASN 74 HD21 0.05 -0.04 0.01 -0.04 7.03 7.01 2k49A13 ASN 74 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 2k49A13 HIS 75 H -0.14 0.51 -0.73 -0.55 8.41 7.51 2k49A13 HIS 75 HA 0.01 0.14 0.20 -0.75 4.63 4.22 2k49A13 HIS 75 HB2 0.00 0.20 -0.05 -0.04 3.26 3.38 2k49A13 HIS 75 HB3 -0.00 -0.05 0.13 -0.04 3.20 3.23 2k49A13 HIS 75 HD2 -0.02 0.01 -0.01 -0.04 6.97 6.91 2k49A13 HIS 75 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 2k49A13 GLN 76 H 0.06 -0.08 -0.58 -0.55 8.47 7.32 2k49A13 GLN 76 HA 0.06 0.11 0.42 -0.75 4.36 4.19 2k49A13 GLN 76 HB2 0.06 0.05 -0.07 -0.04 2.15 2.15 2k49A13 GLN 76 HB3 0.06 0.06 -0.05 -0.04 2.02 2.05 2k49A13 GLN 76 HG2 0.06 -0.18 0.01 -0.04 2.40 2.25 2k49A13 GLN 76 HG3 0.09 0.04 -0.21 -0.04 2.39 2.26 2k49A13 GLN 76 HE21 0.09 -0.01 -0.05 -0.04 6.97 6.97 2k49A13 GLN 76 HE22 0.14 0.05 -0.10 -0.04 7.69 7.74 2k49A13 ILE 77 H 0.03 0.14 0.12 -0.55 8.25 7.99 2k49A13 ILE 77 HA 0.05 0.25 0.66 -0.75 4.18 4.38 2k49A13 ILE 77 HB 0.00 -0.06 0.18 -0.04 1.89 1.97 2k49A13 ILE 77 HG12 0.03 0.03 0.02 -0.04 1.49 1.53 2k49A13 ILE 77 HG13 0.02 -0.03 0.01 -0.04 1.21 1.17 2k49A13 ILE 77 HG23 0.01 0.02 -0.15 -0.04 0.93 0.77 2k49A13 ILE 77 HD13 0.03 0.02 -0.13 -0.04 0.88 0.77 2k49A13 ILE 78 H 0.09 0.52 0.38 -0.55 8.25 8.69 2k49A13 ILE 78 HA 0.20 0.06 0.68 -0.75 4.18 4.37 2k49A13 ILE 78 HB 0.31 -0.02 0.07 -0.04 1.89 2.20 2k49A13 ILE 78 HG12 0.11 0.12 -0.12 -0.04 1.49 1.56 2k49A13 ILE 78 HG13 0.17 0.01 -0.29 -0.04 1.21 1.06 2k49A13 ILE 78 HG23 0.16 -0.00 -0.06 -0.04 0.93 0.99 2k49A13 ILE 78 HD13 0.11 0.03 -0.24 -0.04 0.88 0.74 2k49A13 GLY 79 H 0.08 0.45 0.13 -0.55 8.43 8.54 2k49A13 GLY 79 HA2 -0.00 0.12 0.67 -0.51 4.01 4.29 2k49A13 GLY 79 HA3 0.09 0.03 0.24 -0.51 4.01 3.85 2k49A13 THR 80 H -0.06 0.28 -0.03 -0.55 8.28 7.92 2k49A13 THR 80 HA -0.03 0.09 0.93 -0.75 4.39 4.63 2k49A13 THR 80 HB -0.07 0.17 0.16 -0.04 4.32 4.54 2k49A13 THR 80 HG23 -0.01 0.04 -0.06 -0.04 1.22 1.15 2k49A13 SER 81 H -0.18 0.46 0.30 -0.55 8.46 8.49 2k49A13 SER 81 HA -0.25 0.15 0.81 -0.75 4.49 4.44 2k49A13 SER 81 HB2 -1.40 0.02 0.23 -0.04 3.95 2.75 2k49A13 SER 81 HB3 -0.50 -0.34 0.31 -0.04 3.93 3.36 2k49A13 GLN 82 H -0.31 0.20 0.19 -0.55 8.47 8.01 2k49A13 GLN 82 HA -0.24 0.14 0.61 -0.75 4.36 4.12 2k49A13 GLN 82 HB2 -0.39 0.03 0.01 -0.04 2.15 1.75 2k49A13 GLN 82 HB3 -0.25 -0.02 0.06 -0.04 2.02 1.77 2k49A13 GLN 82 HG2 -0.15 0.02 -0.08 -0.04 2.40 2.14 2k49A13 GLN 82 HG3 -0.17 -0.01 -0.15 -0.04 2.39 2.02 2k49A13 GLN 82 HE21 -0.09 0.01 -0.09 -0.04 6.97 6.76 2k49A13 GLN 82 HE22 -0.07 -0.02 -0.04 -0.04 7.69 7.51 2k49A13 MET 83 H -0.24 0.10 0.10 -0.55 8.47 7.88 2k49A13 MET 83 HA -0.12 0.13 0.45 -0.75 4.52 4.23 2k49A13 MET 83 HB2 -0.08 0.06 -0.02 -0.04 2.15 2.07 2k49A13 MET 83 HB3 -0.17 -0.03 0.05 -0.04 2.03 1.83 2k49A13 MET 83 HG2 -0.15 -0.05 0.14 -0.04 2.63 2.53 2k49A13 MET 83 HG3 -0.10 0.02 0.10 -0.04 2.56 2.53 2k49A13 MET 83 HE3 -0.07 -0.00 0.01 -0.04 2.10 2.00 2k49A13 TYR 84 H 0.10 0.56 0.26 -0.55 8.29 8.66 2k49A13 TYR 84 HA 0.03 0.09 0.67 -0.75 4.56 4.60 2k49A13 TYR 84 HB2 0.08 0.14 0.10 -0.04 3.06 3.34 2k49A13 TYR 84 HB3 0.05 -0.22 0.14 -0.04 2.98 2.91 2k49A13 TYR 84 HD2 0.11 0.10 0.04 -0.04 7.15 7.36 2k49A13 TYR 84 HE2 0.15 -0.06 0.05 -0.04 6.85 6.96 2k49A13 SER 85 H 0.18 0.07 0.19 -0.55 8.46 8.36 2k49A13 SER 85 HA 0.06 0.21 0.67 -0.75 4.49 4.68 2k49A13 SER 85 HB2 0.06 -0.07 0.11 -0.04 3.95 4.01 2k49A13 SER 85 HB3 0.04 0.03 0.09 -0.04 3.93 4.05 2k49A13 SER 86 H 0.11 0.04 0.10 -0.55 8.46 8.16 2k49A13 SER 86 HA 0.05 0.30 0.82 -0.75 4.49 4.89 2k49A13 SER 86 HB2 0.02 -0.11 0.04 -0.04 3.95 3.85 2k49A13 SER 86 HB3 0.02 -0.05 0.13 -0.04 3.93 3.98 2k49A13 THR 87 H 0.02 0.24 0.16 -0.55 8.28 8.16 2k49A13 THR 87 HA 0.02 0.13 0.39 -0.75 4.39 4.17 2k49A13 THR 87 HB -0.01 0.04 0.03 -0.04 4.32 4.34 2k49A13 THR 87 HG23 0.02 0.04 0.06 -0.04 1.22 1.30 2k49A13 ALA 88 H -0.02 0.11 -0.09 -0.55 8.40 7.85 2k49A13 ALA 88 HA -0.06 0.09 0.34 -0.75 4.34 3.96 2k49A13 ALA 88 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2k49A13 ALA 89 H -0.06 0.09 -0.25 -0.55 8.40 7.64 2k49A13 ALA 89 HA -0.12 0.06 0.39 -0.75 4.34 3.91 2k49A13 ALA 89 HB3 -0.03 0.04 0.10 -0.04 1.41 1.48 2k49A13 ARG 90 H -0.25 0.27 -0.34 -0.55 8.46 7.58 2k49A13 ARG 90 HA -1.00 0.08 0.39 -0.75 4.34 3.06 2k49A13 ARG 90 HB2 0.00 0.05 0.00 -0.04 1.90 1.91 2k49A13 ARG 90 HB3 -0.07 0.15 0.20 -0.04 1.80 2.04 2k49A13 ARG 90 HG2 0.08 -0.03 -0.35 -0.04 1.67 1.33 2k49A13 ARG 90 HG3 0.44 -0.06 -0.21 -0.04 1.67 1.80 2k49A13 ARG 90 HD2 0.13 0.16 -0.07 -0.04 3.22 3.41 2k49A13 ARG 90 HD3 0.14 -0.08 -0.07 -0.04 3.22 3.17 2k49A13 ASP 91 H -0.16 0.48 0.04 -0.55 8.40 8.21 2k49A13 ASP 91 HA -0.28 0.06 0.41 -0.75 4.63 4.08 2k49A13 ASP 91 HB2 -0.12 0.03 0.10 -0.04 2.71 2.68 2k49A13 ASP 91 HB3 -0.14 0.01 0.04 -0.04 2.70 2.57 2k49A13 ASN 92 H -0.16 0.56 -0.14 -0.55 8.53 8.25 2k49A13 ASN 92 HA -0.10 0.03 0.52 -0.75 4.76 4.46 2k49A13 ASN 92 HB2 -0.08 0.04 0.09 -0.04 2.88 2.88 2k49A13 ASN 92 HB3 -0.11 0.06 0.12 -0.04 2.79 2.82 2k49A13 ASN 92 HD21 -0.04 0.07 -0.26 -0.04 7.03 6.75 2k49A13 ASN 92 HD22 -0.03 -0.02 -0.09 -0.04 7.74 7.56 2k49A13 GLY 93 H -0.19 0.53 -0.23 -0.55 8.43 8.00 2k49A13 GLY 93 HA2 0.02 -0.04 0.45 -0.51 4.01 3.94 2k49A13 GLY 93 HA3 0.10 0.14 0.35 -0.51 4.01 4.08 2k49A13 ILE 94 H -0.43 0.41 -0.22 -0.55 8.25 7.46 2k49A13 ILE 94 HA -0.45 0.02 0.41 -0.75 4.18 3.41 2k49A13 ILE 94 HB -0.34 0.21 0.16 -0.04 1.89 1.88 2k49A13 ILE 94 HG12 -1.77 -0.03 -0.01 -0.04 1.49 -0.37 2k49A13 ILE 94 HG13 -1.08 0.27 0.10 -0.04 1.21 0.45 2k49A13 ILE 94 HG23 -0.23 -0.01 -0.09 -0.04 0.93 0.57 2k49A13 ILE 94 HD13 -0.34 -0.03 -0.04 -0.04 0.88 0.43 2k49A13 LYS 95 H -0.16 0.44 -0.20 -0.55 8.42 7.96 2k49A13 LYS 95 HA -0.07 0.04 0.48 -0.75 4.32 4.01 2k49A13 LYS 95 HB2 -0.07 0.23 0.20 -0.04 1.87 2.19 2k49A13 LYS 95 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.69 2k49A13 LYS 95 HG2 -0.08 -0.02 0.05 -0.04 1.46 1.37 2k49A13 LYS 95 HG3 -0.11 0.19 0.13 -0.04 1.46 1.64 2k49A13 LYS 95 HD2 -0.07 -0.04 -0.01 -0.04 1.69 1.53 2k49A13 LYS 95 HD3 -0.07 -0.03 0.06 -0.04 1.68 1.59 2k49A13 LYS 95 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 2k49A13 LYS 95 HE3 -0.04 0.01 0.01 -0.04 2.99 2.92 2k49A13 SER 96 H -0.05 0.45 -0.20 -0.55 8.46 8.12 2k49A13 SER 96 HA -0.02 -0.01 0.45 -0.75 4.49 4.16 2k49A13 SER 96 HB2 0.02 0.26 0.17 -0.04 3.95 4.36 2k49A13 SER 96 HB3 -0.01 -0.13 0.04 -0.04 3.93 3.79 2k49A13 VAL 97 H 0.01 0.47 -0.25 -0.55 8.24 7.92 2k49A13 VAL 97 HA 0.04 -0.04 0.42 -0.75 4.13 3.79 2k49A13 VAL 97 HB 0.04 0.22 0.11 -0.04 2.12 2.45 2k49A13 VAL 97 HG13 0.14 -0.01 -0.12 -0.04 0.97 0.94 2k49A13 VAL 97 HG23 0.27 0.06 -0.04 -0.04 0.95 1.20 2k49A13 MET 98 H -0.01 0.45 -0.16 -0.55 8.47 8.20 2k49A13 MET 98 HA 0.02 0.13 0.34 -0.75 4.52 4.26 2k49A13 MET 98 HB2 -0.02 0.05 0.16 -0.04 2.15 2.30 2k49A13 MET 98 HB3 -0.01 -0.03 0.01 -0.04 2.03 1.96 2k49A13 MET 98 HG2 -0.01 0.25 0.06 -0.04 2.63 2.88 2k49A13 MET 98 HG3 -0.04 0.16 0.06 -0.04 2.56 2.71 2k49A13 MET 98 HE3 -0.02 0.01 0.02 -0.04 2.10 2.06 2k49A13 GLU 99 H -0.00 0.37 -0.16 -0.55 8.60 8.26 2k49A13 GLU 99 HA 0.01 0.14 0.57 -0.75 4.29 4.26 2k49A13 GLU 99 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 2k49A13 GLU 99 HB3 -0.00 -0.06 0.08 -0.04 1.99 1.97 2k49A13 GLU 99 HG2 0.00 -0.12 0.01 -0.04 2.34 2.19 2k49A13 GLU 99 HG3 0.01 0.08 -0.04 -0.04 2.34 2.35 2k49A13 ASN 100 H -0.00 0.46 -0.05 -0.55 8.53 8.39 2k49A13 ASN 100 HA 0.01 0.45 0.76 -0.75 4.76 5.22 2k49A13 ASN 100 HB2 -0.06 0.16 0.06 -0.04 2.88 3.01 2k49A13 ASN 100 HB3 -0.09 -0.07 -0.01 -0.04 2.79 2.58 2k49A13 ASN 100 HD21 -0.02 0.43 0.22 -0.04 7.03 7.62 2k49A13 ASN 100 HD22 -0.01 -0.13 0.03 -0.04 7.74 7.59 2k49A13 GLY 101 H 0.02 0.38 -0.06 -0.55 8.43 8.21 2k49A13 GLY 101 HA2 0.03 -0.06 0.24 -0.51 4.01 3.71 2k49A13 GLY 101 HA3 0.10 0.13 0.28 -0.51 4.01 4.01 2k49A13 LYS 102 H 0.06 0.14 -0.85 -0.55 8.42 7.22 2k49A13 LYS 102 HA 0.08 0.10 0.47 -0.75 4.32 4.22 2k49A13 LYS 102 HB2 0.04 -0.10 0.09 -0.04 1.87 1.86 2k49A13 LYS 102 HB3 0.04 0.06 0.00 -0.04 1.79 1.86 2k49A13 LYS 102 HG2 0.04 0.16 -0.25 -0.04 1.46 1.37 2k49A13 LYS 102 HG3 0.05 -0.06 -0.27 -0.04 1.46 1.14 2k49A13 LYS 102 HD2 0.03 0.10 0.06 -0.04 1.69 1.84 2k49A13 LYS 102 HD3 0.03 -0.14 0.01 -0.04 1.68 1.53 2k49A13 LYS 102 HE2 0.02 -0.05 0.03 -0.04 2.99 2.95 2k49A13 LYS 102 HE3 0.02 0.17 0.19 -0.04 2.99 3.32 2k49A13 THR 103 H 0.13 0.38 -0.53 -0.55 8.28 7.71 2k49A13 THR 103 HA 0.10 0.01 0.41 -0.75 4.39 4.15 2k49A13 THR 103 HB 0.11 0.28 -0.11 -0.04 4.32 4.56 2k49A13 THR 103 HG23 0.18 -0.01 -0.31 -0.04 1.22 1.04 2k49A13 THR 104 H 0.08 0.15 0.17 -0.55 8.28 8.14 2k49A13 THR 104 HA 0.04 0.18 0.59 -0.75 4.39 4.44 2k49A13 THR 104 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 2k49A13 THR 104 HG23 0.02 0.03 0.02 -0.04 1.22 1.25 2k49A13 THR 105 H 0.15 0.11 -0.23 -0.55 8.28 7.76 2k49A13 THR 105 HA 0.08 0.04 0.37 -0.75 4.39 4.12 2k49A13 THR 105 HB 0.24 0.06 0.25 -0.04 4.32 4.83 2k49A13 THR 105 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.15 2k49A13 ILE 106 H 0.06 0.31 0.32 -0.55 8.25 8.38 2k49A13 ILE 106 HA 0.18 0.12 0.91 -0.75 4.18 4.63 2k49A13 ILE 106 HB -0.02 -0.02 0.18 -0.04 1.89 1.98 2k49A13 ILE 106 HG12 -0.19 0.01 -0.15 -0.04 1.49 1.12 2k49A13 ILE 106 HG13 -0.04 0.25 -0.17 -0.04 1.21 1.20 2k49A13 ILE 106 HG23 -0.06 -0.03 -0.17 -0.04 0.93 0.62 2k49A13 ILE 106 HD13 -0.19 -0.02 -0.03 -0.04 0.88 0.59 2k49A13 LYS 107 H 0.21 0.76 0.27 -0.55 8.42 9.11 2k49A13 LYS 107 HA 0.07 0.09 0.82 -0.75 4.32 4.55 2k49A13 LYS 107 HB2 0.25 0.07 0.23 -0.04 1.87 2.38 2k49A13 LYS 107 HB3 0.15 0.01 0.02 -0.04 1.79 1.93 2k49A13 LYS 107 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.30 2k49A13 LYS 107 HG3 0.16 0.07 -0.11 -0.04 1.46 1.53 2k49A13 LYS 107 HD2 -0.31 -0.01 -0.07 -0.04 1.69 1.26 2k49A13 LYS 107 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 2k49A13 LYS 107 HE2 -0.23 -0.01 -0.05 -0.04 2.99 2.66 2k49A13 LYS 107 HE3 0.09 0.01 -0.05 -0.04 2.99 3.00 2k49A13 ASP 108 H 0.07 0.18 0.22 -0.55 8.40 8.31 2k49A13 ASP 108 HA 0.08 0.11 0.83 -0.75 4.63 4.89 2k49A13 ASP 108 HB2 0.03 0.06 0.10 -0.04 2.71 2.86 2k49A13 ASP 108 HB3 0.04 0.04 0.17 -0.04 2.70 2.91 2k49A13 LEU 109 H 0.08 0.58 0.42 -0.55 8.37 8.91 2k49A13 LEU 109 HA -0.03 0.37 0.91 -0.75 4.35 4.85 2k49A13 LEU 109 HB2 0.07 0.02 0.04 -0.04 1.64 1.73 2k49A13 LEU 109 HB3 -0.01 -0.03 0.16 -0.04 1.64 1.72 2k49A13 LEU 109 HG 0.14 -0.01 -0.36 -0.04 1.64 1.37 2k49A13 LEU 109 HD13 0.13 -0.01 -0.15 -0.04 0.93 0.86 2k49A13 LEU 109 HD23 0.08 0.05 -0.03 -0.04 0.89 0.95 2k49A13 THR 110 H 0.04 -0.01 0.14 -0.55 8.28 7.90 2k49A13 THR 110 HA 0.01 0.12 0.56 -0.75 4.39 4.32 2k49A13 THR 110 HB 0.20 0.07 -0.01 -0.04 4.32 4.53 2k49A13 THR 110 HG23 0.30 -0.01 -0.14 -0.04 1.22 1.33 2k49A13 LEU 111 H 0.02 -0.02 0.02 -0.55 8.37 7.85 2k49A13 LEU 111 HA 0.02 0.08 0.44 -0.75 4.35 4.14 2k49A13 LEU 111 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 2k49A13 LEU 111 HB3 0.02 0.04 0.02 -0.04 1.64 1.67 2k49A13 LEU 111 HG 0.03 -0.11 0.06 -0.04 1.64 1.58 2k49A13 LEU 111 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2k49A13 LEU 111 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 2k49A13 GLU 112 H -0.06 0.09 -0.34 -0.55 8.60 7.75 2k49A13 GLU 112 HA -0.06 0.11 0.31 -0.75 4.29 3.90 2k49A13 GLU 112 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 2k49A13 GLU 112 HB3 0.02 0.16 -0.06 -0.04 1.99 2.06 2k49A13 GLU 112 HG2 0.02 -0.15 -0.28 -0.04 2.34 1.90 2k49A13 GLU 112 HG3 0.06 0.05 -0.31 -0.04 2.34 2.09 2k49A13 HIS 113 H 0.10 0.13 0.12 -0.55 8.41 8.21 2k49A13 HIS 113 HA -0.03 0.21 0.91 -0.75 4.63 4.97 2k49A13 HIS 113 HB2 0.02 -0.04 0.01 -0.04 3.26 3.22 2k49A13 HIS 113 HB3 -0.03 0.04 0.05 -0.04 3.20 3.21 2k49A13 HIS 113 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.92 2k49A13 HIS 113 HE1 0.02 -0.00 -0.03 -0.04 7.75 7.69 2k49A13 HIS 114 H -0.24 0.24 0.14 -0.55 8.41 8.01 2k49A13 HIS 114 HA 0.11 0.14 0.87 -0.75 4.63 5.00 2k49A13 HIS 114 HB2 0.09 -0.03 0.02 -0.04 3.26 3.30 2k49A13 HIS 114 HB3 0.07 0.05 -0.14 -0.04 3.20 3.13 2k49A13 HIS 114 HD2 0.08 0.02 -0.22 -0.04 6.97 6.81 2k49A13 HIS 114 HE1 0.06 0.02 -0.05 -0.04 7.75 7.74 2k49A13 HIS 115 H 0.24 0.12 0.10 -0.55 8.41 8.33 2k49A13 HIS 115 HA 0.12 0.02 0.32 -0.75 4.63 4.34 2k49A13 HIS 115 HB2 0.16 -0.03 -0.08 -0.04 3.26 3.28 2k49A13 HIS 115 HB3 0.16 0.17 0.13 -0.04 3.20 3.62 2k49A13 HIS 115 HD2 0.07 -0.01 -0.02 -0.04 6.97 6.97 2k49A13 HIS 115 HE1 0.05 -0.01 -0.03 -0.04 7.75 7.72 2k49A13 HIS 116 H 0.08 0.06 -0.04 -0.55 8.41 7.96 2k49A13 HIS 116 HA -0.07 0.10 0.50 -0.75 4.63 4.41 2k49A13 HIS 116 HB2 -0.07 -0.00 -0.02 -0.04 3.26 3.13 2k49A13 HIS 116 HB3 -0.15 -0.04 0.11 -0.04 3.20 3.08 2k49A13 HIS 116 HD2 -0.73 -0.06 -0.23 -0.04 6.97 5.91 2k49A13 HIS 116 HE1 -0.15 -0.02 -0.03 -0.04 7.75 7.51 2k49A13 HIS 117 H -0.11 0.20 0.20 -0.55 8.41 8.15 2k49A13 HIS 117 HA -0.25 0.04 0.38 -0.75 4.63 4.04 2k49A13 HIS 117 HB2 -0.06 0.00 0.04 -0.04 3.26 3.20 2k49A13 HIS 117 HB3 -0.06 0.07 0.10 -0.04 3.20 3.26 2k49A13 HIS 117 HD2 -0.18 0.04 0.12 -0.04 6.97 6.91 2k49A13 HIS 117 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.61 2k49A13 HIS 118 H 0.07 0.15 0.08 -0.55 8.41 8.16 2k49A13 HIS 118 HA -0.16 0.22 0.53 -0.75 4.63 4.47 2k49A13 HIS 118 HB2 -0.02 -0.01 0.09 -0.04 3.26 3.29 2k49A13 HIS 118 HB3 -0.02 0.01 0.05 -0.04 3.20 3.21 2k49A13 HIS 118 HD2 0.05 -0.01 -0.04 -0.04 6.97 6.92 2k49A13 HIS 118 HE1 0.02 -0.05 0.01 -0.04 7.75 7.69