============================================================================= 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 6.994 3.726 -9.748 -99.200 -91.000 TRP6 4 1.020 9.242 4.178 -9.193 -99.200 -91.000 TYR 5 0.840 0.299 5.387 -5.068 -99.200 -91.000 PHE 15 1.000 -8.065 -5.616 -12.893 -99.200 -91.000 PHE 17 1.000 -3.438 0.306 -4.631 -99.200 -91.000 TYR 33 0.840 -8.316 -2.908 -4.280 -99.200 -91.000 TYR 56 0.840 0.268 4.990 12.304 -99.200 -91.000 TYR 67 0.840 2.342 -7.006 9.775 -99.200 -91.000 PHE 68 1.000 3.880 0.929 7.401 -99.200 -91.000 HIS 75 0.900 -12.869 2.210 10.758 -99.200 -91.000 TYR 84 0.840 9.012 -2.479 7.120 -99.200 -91.000 HIS 113 0.900 2.280 -6.943 -19.385 -99.200 -91.000 HIS 114 0.900 8.938 -0.329 -22.510 -99.200 -91.000 HIS 115 0.900 8.474 -7.199 -20.152 -99.200 -91.000 HIS 116 0.900 11.932 -0.160 -17.875 -99.200 -91.000 HIS 117 0.900 16.108 -3.749 -23.836 -99.200 -91.000 HIS 118 0.900 20.490 -2.229 -16.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k49A12 MET 1 HA 0.06 -0.07 0.21 -0.75 4.52 3.97 2k49A12 MET 1 HB2 0.12 0.03 0.01 -0.04 2.15 2.28 2k49A12 MET 1 HB3 0.19 0.06 0.07 -0.04 2.03 2.31 2k49A12 MET 1 HG2 0.04 -0.04 0.06 -0.04 2.63 2.65 2k49A12 MET 1 HG3 0.05 -0.05 0.03 -0.04 2.56 2.56 2k49A12 MET 1 HE3 0.12 -0.01 0.02 -0.04 2.10 2.19 2k49A12 SER 2 H 0.12 0.10 0.14 -0.55 8.46 8.28 2k49A12 SER 2 HA 0.09 0.11 0.91 -0.75 4.49 4.84 2k49A12 SER 2 HB2 0.10 0.04 0.14 -0.04 3.95 4.19 2k49A12 SER 2 HB3 0.08 -0.01 0.08 -0.04 3.93 4.03 2k49A12 GLY 3 H 0.06 0.07 0.24 -0.55 8.43 8.26 2k49A12 GLY 3 HA2 -0.16 0.11 0.45 -0.51 4.01 3.90 2k49A12 GLY 3 HA3 -0.12 -0.02 0.40 -0.51 4.01 3.76 2k49A12 TRP 4 H -0.58 0.64 0.35 -0.55 7.97 7.83 2k49A12 TRP 4 HA 0.04 0.12 0.59 -0.75 4.62 4.61 2k49A12 TRP 4 HB2 0.05 0.03 0.09 -0.04 3.23 3.36 2k49A12 TRP 4 HB3 0.02 0.09 -0.09 -0.04 3.23 3.21 2k49A12 TRP 4 HD1 0.05 -0.00 -0.33 -0.04 7.22 6.89 2k49A12 TRP 4 HE1 0.03 -0.02 -0.10 -0.04 10.20 10.06 2k49A12 TRP 4 HE3 -0.01 0.20 -0.21 -0.04 7.59 7.54 2k49A12 TRP 4 HZ2 -0.01 -0.03 -0.09 -0.04 7.44 7.27 2k49A12 TRP 4 HZ3 -0.01 0.04 -0.09 -0.04 7.13 7.03 2k49A12 TRP 4 HH2 -0.02 0.01 -0.10 -0.04 7.19 7.03 2k49A12 TYR 5 H 0.44 0.66 0.31 -0.55 8.29 9.15 2k49A12 TYR 5 HA 0.10 0.17 0.94 -0.75 4.56 5.02 2k49A12 TYR 5 HB2 0.05 0.03 0.15 -0.04 3.06 3.26 2k49A12 TYR 5 HB3 0.05 -0.07 -0.07 -0.04 2.98 2.85 2k49A12 TYR 5 HD2 0.12 -0.01 -0.13 -0.04 7.15 7.10 2k49A12 TYR 5 HE2 0.11 0.06 -0.08 -0.04 6.85 6.89 2k49A12 GLU 6 H 0.22 0.60 0.31 -0.55 8.60 9.17 2k49A12 GLU 6 HA 0.24 0.44 1.14 -0.75 4.29 5.35 2k49A12 GLU 6 HB2 0.19 -0.01 0.17 -0.04 2.09 2.40 2k49A12 GLU 6 HB3 0.21 0.02 -0.04 -0.04 1.99 2.14 2k49A12 GLU 6 HG2 0.41 0.02 -0.15 -0.04 2.34 2.58 2k49A12 GLU 6 HG3 0.51 -0.00 -0.26 -0.04 2.34 2.55 2k49A12 LEU 7 H 0.17 0.62 0.32 -0.55 8.37 8.94 2k49A12 LEU 7 HA 0.27 0.13 0.78 -0.75 4.35 4.78 2k49A12 LEU 7 HB2 0.12 0.04 -0.02 -0.04 1.64 1.73 2k49A12 LEU 7 HB3 0.11 -0.10 0.17 -0.04 1.64 1.78 2k49A12 LEU 7 HG 0.24 0.03 -0.30 -0.04 1.64 1.57 2k49A12 LEU 7 HD13 0.25 0.01 -0.29 -0.04 0.93 0.87 2k49A12 LEU 7 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.69 2k49A12 SER 8 H 0.22 0.71 0.34 -0.55 8.46 9.17 2k49A12 SER 8 HA 0.17 0.05 0.81 -0.75 4.49 4.76 2k49A12 SER 8 HB2 0.09 0.07 0.02 -0.04 3.95 4.10 2k49A12 SER 8 HB3 0.12 -0.00 -0.18 -0.04 3.93 3.83 2k49A12 LYS 9 H 0.11 0.17 0.08 -0.55 8.42 8.23 2k49A12 LYS 9 HA -0.12 0.19 0.72 -0.75 4.32 4.35 2k49A12 LYS 9 HB2 0.04 -0.09 0.04 -0.04 1.87 1.82 2k49A12 LYS 9 HB3 0.02 0.03 0.06 -0.04 1.79 1.85 2k49A12 LYS 9 HG2 -0.16 0.22 -0.03 -0.04 1.46 1.44 2k49A12 LYS 9 HG3 -0.51 0.10 -0.10 -0.04 1.46 0.90 2k49A12 LYS 9 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.63 2k49A12 LYS 9 HD3 -0.10 -0.03 0.04 -0.04 1.68 1.55 2k49A12 LYS 9 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 2k49A12 LYS 9 HE3 -0.07 0.01 0.00 -0.04 2.99 2.89 2k49A12 SER 10 H -0.19 0.55 0.10 -0.55 8.46 8.37 2k49A12 SER 10 HA -0.03 0.23 0.79 -0.75 4.49 4.73 2k49A12 SER 10 HB2 -0.03 0.09 -0.16 -0.04 3.95 3.81 2k49A12 SER 10 HB3 -0.07 -0.05 -0.08 -0.04 3.93 3.69 2k49A12 SER 11 H -0.04 0.16 0.11 -0.55 8.46 8.14 2k49A12 SER 11 HA -0.03 0.13 0.36 -0.75 4.49 4.20 2k49A12 SER 11 HB2 -0.02 0.06 0.04 -0.04 3.95 3.99 2k49A12 SER 11 HB3 -0.02 0.05 0.13 -0.04 3.93 4.05 2k49A12 ASN 12 H -0.04 0.07 -0.09 -0.55 8.53 7.91 2k49A12 ASN 12 HA -0.03 0.18 0.42 -0.75 4.76 4.57 2k49A12 ASN 12 HB2 -0.03 -0.05 0.07 -0.04 2.88 2.82 2k49A12 ASN 12 HB3 -0.02 0.07 0.18 -0.04 2.79 2.97 2k49A12 ASN 12 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 2k49A12 ASN 12 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2k49A12 ASP 13 H -0.09 0.47 -0.93 -0.55 8.40 7.30 2k49A12 ASP 13 HA -0.19 0.09 0.27 -0.75 4.63 4.05 2k49A12 ASP 13 HB2 -0.05 -0.00 -0.10 -0.04 2.71 2.51 2k49A12 ASP 13 HB3 -0.06 0.20 0.15 -0.04 2.70 2.95 2k49A12 GLN 14 H -0.14 -0.15 -0.98 -0.55 8.47 6.65 2k49A12 GLN 14 HA -0.13 0.14 0.33 -0.75 4.36 3.94 2k49A12 GLN 14 HB2 -0.05 -0.17 -0.10 -0.04 2.15 1.79 2k49A12 GLN 14 HB3 0.03 0.14 -0.01 -0.04 2.02 2.14 2k49A12 GLN 14 HG2 0.02 0.08 -0.03 -0.04 2.40 2.44 2k49A12 GLN 14 HG3 -0.04 0.06 -0.10 -0.04 2.39 2.27 2k49A12 GLN 14 HE21 0.04 0.05 -0.41 -0.04 6.97 6.60 2k49A12 GLN 14 HE22 0.00 -0.01 -0.14 -0.04 7.69 7.51 2k49A12 PHE 15 H 0.25 0.32 0.16 -0.55 8.34 8.52 2k49A12 PHE 15 HA 0.10 0.33 0.94 -0.75 4.62 5.24 2k49A12 PHE 15 HB2 0.12 -0.09 -0.01 -0.04 3.15 3.13 2k49A12 PHE 15 HB3 0.11 0.01 -0.06 -0.04 3.06 3.08 2k49A12 PHE 15 HD2 0.07 -0.04 -0.26 -0.04 7.28 7.01 2k49A12 PHE 15 HE2 0.04 -0.04 -0.06 -0.04 7.38 7.29 2k49A12 PHE 15 HZ 0.03 0.00 -0.01 -0.04 7.32 7.31 2k49A12 LYS 16 H 0.24 0.77 0.31 -0.55 8.42 9.18 2k49A12 LYS 16 HA 0.35 0.13 0.64 -0.75 4.32 4.68 2k49A12 LYS 16 HB2 0.01 0.14 -0.21 -0.04 1.87 1.77 2k49A12 LYS 16 HB3 0.07 -0.06 -0.39 -0.04 1.79 1.38 2k49A12 LYS 16 HG2 0.06 -0.03 -0.17 -0.04 1.46 1.28 2k49A12 LYS 16 HG3 0.01 0.03 -0.19 -0.04 1.46 1.26 2k49A12 LYS 16 HD2 0.03 -0.10 -0.31 -0.04 1.69 1.27 2k49A12 LYS 16 HD3 0.09 0.16 -0.08 -0.04 1.68 1.81 2k49A12 LYS 16 HE2 0.01 0.10 -0.50 -0.04 2.99 2.56 2k49A12 LYS 16 HE3 0.05 -0.05 -0.23 -0.04 2.99 2.72 2k49A12 PHE 17 H -0.04 0.18 0.15 -0.55 8.34 8.09 2k49A12 PHE 17 HA 0.13 0.30 1.14 -0.75 4.62 5.44 2k49A12 PHE 17 HB2 0.16 0.03 -0.18 -0.04 3.15 3.12 2k49A12 PHE 17 HB3 0.10 -0.09 -0.11 -0.04 3.06 2.93 2k49A12 PHE 17 HD2 0.17 -0.05 -0.16 -0.04 7.28 7.20 2k49A12 PHE 17 HE2 0.16 -0.01 -0.02 -0.04 7.38 7.46 2k49A12 PHE 17 HZ 0.15 0.10 -0.11 -0.04 7.32 7.42 2k49A12 VAL 18 H 0.22 0.70 0.35 -0.55 8.24 8.96 2k49A12 VAL 18 HA -0.02 0.20 1.13 -0.75 4.13 4.69 2k49A12 VAL 18 HB -0.04 0.01 -0.03 -0.04 2.12 2.02 2k49A12 VAL 18 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 2k49A12 VAL 18 HG23 0.05 0.03 0.09 -0.04 0.95 1.08 2k49A12 LEU 19 H -0.02 0.73 0.32 -0.55 8.37 8.86 2k49A12 LEU 19 HA -0.36 0.22 0.91 -0.75 4.35 4.37 2k49A12 LEU 19 HB2 -0.23 0.03 0.05 -0.04 1.64 1.44 2k49A12 LEU 19 HB3 -0.11 -0.10 0.26 -0.04 1.64 1.66 2k49A12 LEU 19 HG -0.27 -0.13 -0.28 -0.04 1.64 0.91 2k49A12 LEU 19 HD13 -1.02 0.09 -0.21 -0.04 0.93 -0.25 2k49A12 LEU 19 HD23 -0.08 0.00 -0.10 -0.04 0.89 0.67 2k49A12 LYS 20 H -0.56 0.78 0.39 -0.55 8.42 8.47 2k49A12 LYS 20 HA -0.38 0.06 0.73 -0.75 4.32 3.98 2k49A12 LYS 20 HB2 -0.44 0.01 -0.08 -0.04 1.87 1.31 2k49A12 LYS 20 HB3 -1.67 0.03 0.07 -0.04 1.79 0.18 2k49A12 LYS 20 HG2 -0.65 0.07 -0.30 -0.04 1.46 0.54 2k49A12 LYS 20 HG3 -0.28 -0.11 -0.52 -0.04 1.46 0.52 2k49A12 LYS 20 HD2 0.13 0.02 -0.12 -0.04 1.69 1.68 2k49A12 LYS 20 HD3 0.04 0.02 -0.19 -0.04 1.68 1.52 2k49A12 LYS 20 HE2 0.13 0.02 -0.09 -0.04 2.99 3.01 2k49A12 LYS 20 HE3 -0.03 -0.04 -0.16 -0.04 2.99 2.72 2k49A12 ALA 21 H -0.31 0.71 0.30 -0.55 8.40 8.55 2k49A12 ALA 21 HA -0.25 0.07 0.51 -0.75 4.34 3.92 2k49A12 ALA 21 HB3 -0.10 0.01 0.14 -0.04 1.41 1.42 2k49A12 GLY 22 H -0.05 0.16 -0.01 -0.55 8.43 7.99 2k49A12 GLY 22 HA2 0.33 0.22 -0.02 -0.51 4.01 4.03 2k49A12 GLY 22 HA3 0.11 0.28 -0.14 -0.51 4.01 3.75 2k49A12 ASN 23 H -0.02 -0.03 -0.59 -0.55 8.53 7.34 2k49A12 ASN 23 HA 0.05 0.17 0.48 -0.75 4.76 4.71 2k49A12 ASN 23 HB2 0.01 0.02 0.01 -0.04 2.88 2.88 2k49A12 ASN 23 HB3 -0.01 -0.07 -0.06 -0.04 2.79 2.61 2k49A12 ASN 23 HD21 -0.00 -0.04 -0.22 -0.04 7.03 6.73 2k49A12 ASN 23 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.67 2k49A12 GLY 24 H -0.02 0.46 -0.54 -0.55 8.43 7.77 2k49A12 GLY 24 HA2 0.03 0.04 0.18 -0.51 4.01 3.74 2k49A12 GLY 24 HA3 0.08 0.10 0.55 -0.51 4.01 4.23 2k49A12 GLU 25 H -0.16 0.19 -0.13 -0.55 8.60 7.95 2k49A12 GLU 25 HA -0.06 0.21 0.81 -0.75 4.29 4.49 2k49A12 GLU 25 HB2 -0.03 0.11 -0.25 -0.04 2.09 1.88 2k49A12 GLU 25 HB3 -0.06 -0.12 0.02 -0.04 1.99 1.79 2k49A12 GLU 25 HG2 -0.04 0.01 -0.40 -0.04 2.34 1.87 2k49A12 GLU 25 HG3 -0.03 0.05 -0.09 -0.04 2.34 2.23 2k49A12 VAL 26 H -0.09 0.22 0.04 -0.55 8.24 7.86 2k49A12 VAL 26 HA -0.17 0.12 0.53 -0.75 4.13 3.86 2k49A12 VAL 26 HB -0.08 -0.01 0.11 -0.04 2.12 2.10 2k49A12 VAL 26 HG13 -0.09 -0.00 -0.29 -0.04 0.97 0.55 2k49A12 VAL 26 HG23 -0.07 0.01 -0.08 -0.04 0.95 0.77 2k49A12 ILE 27 H -0.13 0.42 0.47 -0.55 8.25 8.46 2k49A12 ILE 27 HA -0.00 0.05 0.53 -0.75 4.18 4.00 2k49A12 ILE 27 HB 0.11 0.01 0.02 -0.04 1.89 1.98 2k49A12 ILE 27 HG12 -0.12 0.15 0.17 -0.04 1.49 1.65 2k49A12 ILE 27 HG13 -0.03 -0.02 0.03 -0.04 1.21 1.16 2k49A12 ILE 27 HG23 0.02 0.01 0.02 -0.04 0.93 0.93 2k49A12 ILE 27 HD13 -0.04 -0.02 -0.17 -0.04 0.88 0.62 2k49A12 LEU 28 H -0.07 0.31 0.16 -0.55 8.37 8.22 2k49A12 LEU 28 HA -0.09 0.21 0.76 -0.75 4.35 4.48 2k49A12 LEU 28 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 2k49A12 LEU 28 HB3 0.03 -0.00 -0.14 -0.04 1.64 1.49 2k49A12 LEU 28 HG 0.14 0.03 -0.17 -0.04 1.64 1.60 2k49A12 LEU 28 HD13 -0.10 0.01 -0.31 -0.04 0.93 0.49 2k49A12 LEU 28 HD23 0.18 0.05 -0.38 -0.04 0.89 0.71 2k49A12 THR 29 H -0.11 0.81 0.21 -0.55 8.28 8.64 2k49A12 THR 29 HA -0.12 0.09 1.06 -0.75 4.39 4.68 2k49A12 THR 29 HB -0.11 0.10 0.14 -0.04 4.32 4.41 2k49A12 THR 29 HG23 -0.09 0.03 -0.11 -0.04 1.22 1.01 2k49A12 SER 30 H -0.31 0.52 0.31 -0.55 8.46 8.44 2k49A12 SER 30 HA -0.20 -0.01 0.51 -0.75 4.49 4.04 2k49A12 SER 30 HB2 -1.09 0.14 0.21 -0.04 3.95 3.17 2k49A12 SER 30 HB3 -0.75 -0.16 0.23 -0.04 3.93 3.21 2k49A12 GLU 31 H -0.21 0.13 0.03 -0.55 8.60 8.00 2k49A12 GLU 31 HA -0.11 0.19 0.61 -0.75 4.29 4.22 2k49A12 GLU 31 HB2 -0.16 0.01 0.01 -0.04 2.09 1.90 2k49A12 GLU 31 HB3 -0.22 0.07 -0.01 -0.04 1.99 1.78 2k49A12 GLU 31 HG2 -0.09 0.06 -0.05 -0.04 2.34 2.22 2k49A12 GLU 31 HG3 -0.09 0.01 -0.00 -0.04 2.34 2.22 2k49A12 LEU 32 H -0.11 0.10 0.08 -0.55 8.37 7.89 2k49A12 LEU 32 HA 0.03 0.17 0.42 -0.75 4.35 4.21 2k49A12 LEU 32 HB2 -0.05 -0.02 0.11 -0.04 1.64 1.65 2k49A12 LEU 32 HB3 -0.01 0.01 -0.09 -0.04 1.64 1.52 2k49A12 LEU 32 HG -0.04 -0.00 -0.01 -0.04 1.64 1.54 2k49A12 LEU 32 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 2k49A12 LEU 32 HD23 -0.01 0.01 -0.25 -0.04 0.89 0.60 2k49A12 TYR 33 H 0.29 0.73 0.36 -0.55 8.29 9.12 2k49A12 TYR 33 HA 0.08 0.14 0.80 -0.75 4.56 4.82 2k49A12 TYR 33 HB2 0.20 0.04 0.14 -0.04 3.06 3.40 2k49A12 TYR 33 HB3 0.12 -0.18 0.09 -0.04 2.98 2.97 2k49A12 TYR 33 HD2 0.13 0.14 0.06 -0.04 7.15 7.44 2k49A12 TYR 33 HE2 0.10 -0.03 0.03 -0.04 6.85 6.90 2k49A12 THR 34 H 0.19 0.15 0.17 -0.55 8.28 8.24 2k49A12 THR 34 HA 0.11 0.17 0.55 -0.75 4.39 4.47 2k49A12 THR 34 HB 0.08 0.04 0.10 -0.04 4.32 4.50 2k49A12 THR 34 HG23 0.05 0.02 0.02 -0.04 1.22 1.27 2k49A12 GLY 35 H 0.22 0.05 -0.06 -0.55 8.43 8.09 2k49A12 GLY 35 HA2 0.19 0.29 0.83 -0.51 4.01 4.80 2k49A12 GLY 35 HA3 0.09 0.00 0.29 -0.51 4.01 3.89 2k49A12 LYS 36 H -0.03 0.29 0.13 -0.55 8.42 8.25 2k49A12 LYS 36 HA -0.63 0.10 0.38 -0.75 4.32 3.42 2k49A12 LYS 36 HB2 -1.08 0.11 0.10 -0.04 1.87 0.97 2k49A12 LYS 36 HB3 -0.31 -0.00 0.10 -0.04 1.79 1.53 2k49A12 LYS 36 HG2 -0.34 -0.01 -0.15 -0.04 1.46 0.92 2k49A12 LYS 36 HG3 -0.80 -0.00 0.01 -0.04 1.46 0.63 2k49A12 LYS 36 HD2 -0.23 0.00 -0.03 -0.04 1.69 1.39 2k49A12 LYS 36 HD3 -0.38 0.05 -0.02 -0.04 1.68 1.29 2k49A12 LYS 36 HE2 -0.16 -0.02 -0.00 -0.04 2.99 2.77 2k49A12 LYS 36 HE3 -0.15 -0.01 -0.06 -0.04 2.99 2.73 2k49A12 SER 37 H -0.10 0.10 -0.13 -0.55 8.46 7.78 2k49A12 SER 37 HA -0.11 0.13 0.43 -0.75 4.49 4.18 2k49A12 SER 37 HB2 -0.06 0.06 0.09 -0.04 3.95 4.00 2k49A12 SER 37 HB3 -0.03 -0.05 0.06 -0.04 3.93 3.86 2k49A12 GLY 38 H -0.03 0.05 -0.23 -0.55 8.43 7.68 2k49A12 GLY 38 HA2 -0.04 0.08 0.40 -0.51 4.01 3.94 2k49A12 GLY 38 HA3 0.04 0.03 0.29 -0.51 4.01 3.86 2k49A12 ALA 39 H -0.17 0.39 -0.25 -0.55 8.40 7.82 2k49A12 ALA 39 HA -1.26 0.07 0.43 -0.75 4.34 2.82 2k49A12 ALA 39 HB3 -0.06 0.04 0.03 -0.04 1.41 1.38 2k49A12 MET 40 H -0.22 0.52 -0.10 -0.55 8.47 8.12 2k49A12 MET 40 HA -0.27 0.03 0.47 -0.75 4.52 4.00 2k49A12 MET 40 HB2 -0.15 0.10 0.17 -0.04 2.15 2.23 2k49A12 MET 40 HB3 -0.16 -0.00 0.04 -0.04 2.03 1.86 2k49A12 MET 40 HG2 -0.15 -0.03 0.02 -0.04 2.63 2.42 2k49A12 MET 40 HG3 -0.19 0.21 0.09 -0.04 2.56 2.63 2k49A12 MET 40 HE3 -0.11 -0.01 -0.04 -0.04 2.10 1.90 2k49A12 ASN 41 H -0.16 0.57 -0.09 -0.55 8.53 8.31 2k49A12 ASN 41 HA -0.11 0.01 0.40 -0.75 4.76 4.31 2k49A12 ASN 41 HB2 -0.07 0.15 0.15 -0.04 2.88 3.08 2k49A12 ASN 41 HB3 -0.03 -0.04 0.02 -0.04 2.79 2.70 2k49A12 ASN 41 HD21 -0.02 -0.06 -0.05 -0.04 7.03 6.86 2k49A12 ASN 41 HD22 -0.03 -0.06 -0.17 -0.04 7.74 7.44 2k49A12 GLY 42 H -0.23 0.49 -0.33 -0.55 8.43 7.82 2k49A12 GLY 42 HA2 0.09 -0.03 0.49 -0.51 4.01 4.05 2k49A12 GLY 42 HA3 0.11 0.10 0.34 -0.51 4.01 4.04 2k49A12 ILE 43 H -0.57 0.40 -0.15 -0.55 8.25 7.38 2k49A12 ILE 43 HA -1.00 0.01 0.35 -0.75 4.18 2.79 2k49A12 ILE 43 HB -0.45 0.12 0.19 -0.04 1.89 1.71 2k49A12 ILE 43 HG12 -1.28 -0.06 -0.05 -0.04 1.49 0.07 2k49A12 ILE 43 HG13 -0.83 0.26 0.10 -0.04 1.21 0.70 2k49A12 ILE 43 HG23 -0.64 -0.01 -0.12 -0.04 0.93 0.12 2k49A12 ILE 43 HD13 -0.19 -0.03 -0.09 -0.04 0.88 0.52 2k49A12 GLU 44 H -0.28 0.54 -0.06 -0.55 8.60 8.25 2k49A12 GLU 44 HA -0.21 0.07 0.38 -0.75 4.29 3.78 2k49A12 GLU 44 HB2 -0.12 0.06 0.10 -0.04 2.09 2.09 2k49A12 GLU 44 HB3 -0.10 -0.02 0.01 -0.04 1.99 1.85 2k49A12 GLU 44 HG2 -0.14 0.01 0.00 -0.04 2.34 2.18 2k49A12 GLU 44 HG3 -0.18 0.11 0.02 -0.04 2.34 2.25 2k49A12 SER 45 H -0.10 0.50 -0.25 -0.55 8.46 8.06 2k49A12 SER 45 HA -0.01 0.01 0.46 -0.75 4.49 4.19 2k49A12 SER 45 HB2 0.04 -0.12 0.05 -0.04 3.95 3.88 2k49A12 SER 45 HB3 0.01 0.07 0.13 -0.04 3.93 4.10 2k49A12 VAL 46 H -0.00 0.63 -0.09 -0.55 8.24 8.22 2k49A12 VAL 46 HA 0.13 -0.02 0.36 -0.75 4.13 3.84 2k49A12 VAL 46 HB 0.14 0.13 0.10 -0.04 2.12 2.45 2k49A12 VAL 46 HG13 0.38 -0.01 -0.14 -0.04 0.97 1.16 2k49A12 VAL 46 HG23 0.41 0.06 -0.06 -0.04 0.95 1.33 2k49A12 GLN 47 H -0.16 0.53 -0.16 -0.55 8.47 8.14 2k49A12 GLN 47 HA 0.09 0.38 0.48 -0.75 4.36 4.55 2k49A12 GLN 47 HB2 -0.14 0.03 0.13 -0.04 2.15 2.14 2k49A12 GLN 47 HB3 -0.05 -0.04 -0.03 -0.04 2.02 1.85 2k49A12 GLN 47 HG2 -0.17 0.17 0.01 -0.04 2.40 2.37 2k49A12 GLN 47 HG3 -0.69 0.12 0.05 -0.04 2.39 1.82 2k49A12 GLN 47 HE21 -0.15 0.24 -0.02 -0.04 6.97 7.00 2k49A12 GLN 47 HE22 -0.12 -0.13 -0.07 -0.04 7.69 7.33 2k49A12 THR 48 H -0.02 0.34 -0.40 -0.55 8.28 7.65 2k49A12 THR 48 HA 0.00 0.06 0.56 -0.75 4.39 4.26 2k49A12 THR 48 HB -0.00 0.06 0.15 -0.04 4.32 4.48 2k49A12 THR 48 HG23 -0.00 -0.04 -0.03 -0.04 1.22 1.11 2k49A12 ASN 49 H 0.03 0.52 -0.02 -0.55 8.53 8.52 2k49A12 ASN 49 HA 0.02 0.00 0.43 -0.75 4.76 4.46 2k49A12 ASN 49 HB2 0.07 0.01 0.03 -0.04 2.88 2.95 2k49A12 ASN 49 HB3 0.05 -0.01 -0.01 -0.04 2.79 2.78 2k49A12 ASN 49 HD21 0.07 -0.03 -0.27 -0.04 7.03 6.76 2k49A12 ASN 49 HD22 0.05 -0.25 0.02 -0.04 7.74 7.52 2k49A12 SER 50 H 0.08 0.68 -0.13 -0.55 8.46 8.54 2k49A12 SER 50 HA 0.08 -0.07 0.20 -0.75 4.49 3.94 2k49A12 SER 50 HB2 0.10 0.16 -0.11 -0.04 3.95 4.05 2k49A12 SER 50 HB3 0.08 0.04 -0.21 -0.04 3.93 3.80 2k49A12 PRO 51 HA -0.00 0.05 0.47 -0.51 4.44 4.45 2k49A12 PRO 51 HB2 -0.00 -0.07 0.05 -0.04 2.28 2.22 2k49A12 PRO 51 HB3 0.01 0.04 0.11 -0.04 2.02 2.15 2k49A12 PRO 51 HG2 0.01 0.15 -0.07 -0.04 2.03 2.08 2k49A12 PRO 51 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 2k49A12 PRO 51 HD2 0.03 0.02 -0.70 -0.04 3.68 2.99 2k49A12 PRO 51 HD3 0.05 0.15 -0.10 -0.04 3.65 3.70 2k49A12 ILE 52 H -0.01 0.47 -0.91 -0.55 8.25 7.25 2k49A12 ILE 52 HA -0.06 0.06 0.91 -0.75 4.18 4.35 2k49A12 ILE 52 HB -0.03 0.13 0.25 -0.04 1.89 2.21 2k49A12 ILE 52 HG12 -0.02 -0.03 -0.07 -0.04 1.49 1.33 2k49A12 ILE 52 HG13 -0.01 0.15 -0.13 -0.04 1.21 1.17 2k49A12 ILE 52 HG23 -0.06 -0.07 -0.02 -0.04 0.93 0.74 2k49A12 ILE 52 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 2k49A12 GLU 53 H -0.12 0.23 0.01 -0.55 8.60 8.17 2k49A12 GLU 53 HA -0.25 0.14 0.25 -0.75 4.29 3.68 2k49A12 GLU 53 HB2 -0.36 -0.03 0.06 -0.04 2.09 1.73 2k49A12 GLU 53 HB3 -0.16 0.07 0.08 -0.04 1.99 1.94 2k49A12 GLU 53 HG2 -0.16 -0.03 0.08 -0.04 2.34 2.19 2k49A12 GLU 53 HG3 -0.31 0.02 -0.17 -0.04 2.34 1.83 2k49A12 ALA 54 H -0.22 0.06 -0.35 -0.55 8.40 7.34 2k49A12 ALA 54 HA -0.36 0.04 0.35 -0.75 4.34 3.61 2k49A12 ALA 54 HB3 -0.10 0.00 0.04 -0.04 1.41 1.32 2k49A12 ARG 55 H -0.16 0.49 -0.45 -0.55 8.46 7.78 2k49A12 ARG 55 HA -0.02 0.02 0.40 -0.75 4.34 3.99 2k49A12 ARG 55 HB2 -0.01 0.25 0.09 -0.04 1.90 2.19 2k49A12 ARG 55 HB3 0.04 -0.01 0.14 -0.04 1.80 1.92 2k49A12 ARG 55 HG2 -0.03 -0.07 0.06 -0.04 1.67 1.58 2k49A12 ARG 55 HG3 0.01 -0.07 0.10 -0.04 1.67 1.67 2k49A12 ARG 55 HD2 0.01 0.33 0.09 -0.04 3.22 3.61 2k49A12 ARG 55 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.06 2k49A12 TYR 56 H -0.17 0.35 -0.38 -0.55 8.29 7.54 2k49A12 TYR 56 HA 0.12 0.15 0.59 -0.75 4.56 4.66 2k49A12 TYR 56 HB2 0.11 -0.14 0.10 -0.04 3.06 3.09 2k49A12 TYR 56 HB3 0.03 -0.02 0.08 -0.04 2.98 3.03 2k49A12 TYR 56 HD2 -0.11 -0.02 -0.12 -0.04 7.15 6.86 2k49A12 TYR 56 HE2 -0.08 -0.06 -0.04 -0.04 6.85 6.63 2k49A12 ALA 57 H 0.22 0.34 0.29 -0.55 8.40 8.70 2k49A12 ALA 57 HA 0.02 0.14 0.72 -0.75 4.34 4.47 2k49A12 ALA 57 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.38 2k49A12 LYS 58 H -0.15 0.19 0.09 -0.55 8.42 7.99 2k49A12 LYS 58 HA -0.19 0.10 0.63 -0.75 4.32 4.11 2k49A12 LYS 58 HB2 -0.14 0.00 0.18 -0.04 1.87 1.87 2k49A12 LYS 58 HB3 -0.16 -0.00 0.02 -0.04 1.79 1.61 2k49A12 LYS 58 HG2 -0.49 -0.00 0.01 -0.04 1.46 0.93 2k49A12 LYS 58 HG3 -0.23 0.01 0.02 -0.04 1.46 1.22 2k49A12 LYS 58 HD2 -0.22 -0.02 -0.01 -0.04 1.69 1.40 2k49A12 LYS 58 HD3 -0.38 0.02 -0.03 -0.04 1.68 1.24 2k49A12 LYS 58 HE2 -0.97 0.03 -0.06 -0.04 2.99 1.95 2k49A12 LYS 58 HE3 -0.30 0.01 -0.03 -0.04 2.99 2.63 2k49A12 GLU 59 H -0.26 0.55 0.38 -0.55 8.60 8.72 2k49A12 GLU 59 HA -0.19 0.10 0.78 -0.75 4.29 4.22 2k49A12 GLU 59 HB2 -0.80 -0.00 -0.03 -0.04 2.09 1.21 2k49A12 GLU 59 HB3 -0.41 -0.04 -0.11 -0.04 1.99 1.39 2k49A12 GLU 59 HG2 -0.11 0.08 -0.08 -0.04 2.34 2.18 2k49A12 GLU 59 HG3 -0.14 -0.01 -0.59 -0.04 2.34 1.55 2k49A12 VAL 60 H -0.12 0.20 0.08 -0.55 8.24 7.85 2k49A12 VAL 60 HA -0.01 0.33 0.99 -0.75 4.13 4.68 2k49A12 VAL 60 HB -0.02 -0.00 0.11 -0.04 2.12 2.16 2k49A12 VAL 60 HG13 0.03 0.02 -0.28 -0.04 0.97 0.71 2k49A12 VAL 60 HG23 -0.04 -0.02 -0.10 -0.04 0.95 0.75 2k49A12 ALA 61 H 0.32 0.68 0.18 -0.55 8.40 9.04 2k49A12 ALA 61 HA 0.15 0.06 0.38 -0.75 4.34 4.18 2k49A12 ALA 61 HB3 0.17 0.01 0.07 -0.04 1.41 1.62 2k49A12 LYS 62 H 0.05 0.17 0.18 -0.55 8.42 8.27 2k49A12 LYS 62 HA 0.02 0.14 0.42 -0.75 4.32 4.16 2k49A12 LYS 62 HB2 0.02 0.02 0.16 -0.04 1.87 2.03 2k49A12 LYS 62 HB3 0.02 -0.00 0.05 -0.04 1.79 1.82 2k49A12 LYS 62 HG2 0.01 0.01 0.04 -0.04 1.46 1.47 2k49A12 LYS 62 HG3 0.01 0.02 0.06 -0.04 1.46 1.50 2k49A12 LYS 62 HD2 0.01 0.01 0.13 -0.04 1.69 1.80 2k49A12 LYS 62 HD3 0.01 0.01 0.06 -0.04 1.68 1.72 2k49A12 LYS 62 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 2k49A12 LYS 62 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 2k49A12 ASN 63 H 0.03 -0.02 -0.46 -0.55 8.53 7.54 2k49A12 ASN 63 HA 0.01 0.13 0.53 -0.75 4.76 4.68 2k49A12 ASN 63 HB2 0.01 -0.02 -0.13 -0.04 2.88 2.70 2k49A12 ASN 63 HB3 0.00 0.06 0.06 -0.04 2.79 2.87 2k49A12 ASN 63 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 2k49A12 ASN 63 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 2k49A12 ASP 64 H 0.03 0.24 -0.75 -0.55 8.40 7.37 2k49A12 ASP 64 HA 0.03 0.02 0.23 -0.75 4.63 4.15 2k49A12 ASP 64 HB2 0.02 -0.02 -0.13 -0.04 2.71 2.54 2k49A12 ASP 64 HB3 0.02 0.19 0.25 -0.04 2.70 3.12 2k49A12 LYS 65 H 0.09 0.24 -0.09 -0.55 8.42 8.10 2k49A12 LYS 65 HA 0.09 0.33 0.73 -0.75 4.32 4.71 2k49A12 LYS 65 HB2 0.11 -0.21 0.05 -0.04 1.87 1.78 2k49A12 LYS 65 HB3 0.07 0.05 -0.07 -0.04 1.79 1.80 2k49A12 LYS 65 HG2 0.02 0.15 -0.17 -0.04 1.46 1.42 2k49A12 LYS 65 HG3 0.03 -0.03 -0.81 -0.04 1.46 0.61 2k49A12 LYS 65 HD2 -0.04 -0.13 -0.11 -0.04 1.69 1.37 2k49A12 LYS 65 HD3 -0.07 0.00 -0.08 -0.04 1.68 1.49 2k49A12 LYS 65 HE2 -0.02 0.06 -0.07 -0.04 2.99 2.92 2k49A12 LYS 65 HE3 -0.02 0.01 -0.09 -0.04 2.99 2.85 2k49A12 PRO 66 HA 0.06 0.08 0.70 -0.51 4.44 4.78 2k49A12 PRO 66 HB2 0.05 -0.01 -0.08 -0.04 2.28 2.19 2k49A12 PRO 66 HB3 0.03 -0.01 -0.01 -0.04 2.02 1.99 2k49A12 PRO 66 HG2 0.13 0.00 -0.31 -0.04 2.03 1.81 2k49A12 PRO 66 HG3 0.06 -0.07 -0.27 -0.04 2.03 1.71 2k49A12 PRO 66 HD2 0.11 0.52 0.14 -0.04 3.68 4.42 2k49A12 PRO 66 HD3 0.07 0.12 -0.11 -0.04 3.65 3.69 2k49A12 TYR 67 H -0.08 0.72 0.50 -0.55 8.29 8.88 2k49A12 TYR 67 HA 0.30 0.07 0.76 -0.75 4.56 4.93 2k49A12 TYR 67 HB2 0.04 -0.01 0.15 -0.04 3.06 3.20 2k49A12 TYR 67 HB3 0.11 -0.00 -0.04 -0.04 2.98 3.01 2k49A12 TYR 67 HD2 -0.01 0.06 -0.16 -0.04 7.15 7.00 2k49A12 TYR 67 HE2 -0.01 -0.12 -0.06 -0.04 6.85 6.61 2k49A12 PHE 68 H 0.11 0.22 0.24 -0.55 8.34 8.36 2k49A12 PHE 68 HA -0.14 0.32 0.96 -0.75 4.62 5.01 2k49A12 PHE 68 HB2 -0.06 0.01 0.06 -0.04 3.15 3.13 2k49A12 PHE 68 HB3 -0.11 -0.02 -0.12 -0.04 3.06 2.77 2k49A12 PHE 68 HD2 0.05 0.01 -0.14 -0.04 7.28 7.15 2k49A12 PHE 68 HE2 0.05 0.02 -0.04 -0.04 7.38 7.37 2k49A12 PHE 68 HZ 0.09 0.05 -0.28 -0.04 7.32 7.14 2k49A12 ASN 69 H 0.09 0.57 0.38 -0.55 8.53 9.02 2k49A12 ASN 69 HA 0.02 0.11 1.06 -0.75 4.76 5.19 2k49A12 ASN 69 HB2 0.09 -0.03 0.06 -0.04 2.88 2.96 2k49A12 ASN 69 HB3 0.05 0.00 0.09 -0.04 2.79 2.90 2k49A12 ASN 69 HD21 0.05 -0.04 -0.16 -0.04 7.03 6.84 2k49A12 ASN 69 HD22 0.06 -0.00 -0.35 -0.04 7.74 7.41 2k49A12 LEU 70 H 0.07 0.77 0.35 -0.55 8.37 9.01 2k49A12 LEU 70 HA 0.17 0.27 0.90 -0.75 4.35 4.94 2k49A12 LEU 70 HB2 0.19 -0.02 -0.20 -0.04 1.64 1.57 2k49A12 LEU 70 HB3 0.12 -0.12 0.03 -0.04 1.64 1.62 2k49A12 LEU 70 HG 0.13 0.02 -0.34 -0.04 1.64 1.41 2k49A12 LEU 70 HD13 0.15 0.05 -0.24 -0.04 0.93 0.84 2k49A12 LEU 70 HD23 0.18 -0.02 -0.19 -0.04 0.89 0.82 2k49A12 LYS 71 H 0.09 0.74 0.23 -0.55 8.42 8.92 2k49A12 LYS 71 HA 0.07 0.11 1.00 -0.75 4.32 4.75 2k49A12 LYS 71 HB2 0.00 0.13 0.00 -0.04 1.87 1.96 2k49A12 LYS 71 HB3 0.02 -0.04 -0.14 -0.04 1.79 1.59 2k49A12 LYS 71 HG2 0.05 -0.05 -0.34 -0.04 1.46 1.07 2k49A12 LYS 71 HG3 0.05 -0.07 -0.38 -0.04 1.46 1.03 2k49A12 LYS 71 HD2 -0.03 0.06 -0.10 -0.04 1.69 1.58 2k49A12 LYS 71 HD3 0.01 0.11 -0.11 -0.04 1.68 1.65 2k49A12 LYS 71 HE2 0.04 -0.05 -0.11 -0.04 2.99 2.83 2k49A12 LYS 71 HE3 0.03 -0.04 -0.13 -0.04 2.99 2.80 2k49A12 ALA 72 H 0.08 0.47 0.16 -0.55 8.40 8.56 2k49A12 ALA 72 HA 0.06 0.25 0.75 -0.75 4.34 4.64 2k49A12 ALA 72 HB3 0.08 -0.03 0.05 -0.04 1.41 1.47 2k49A12 ALA 73 H 0.05 0.16 0.12 -0.55 8.40 8.19 2k49A12 ALA 73 HA 0.06 0.15 0.29 -0.75 4.34 4.09 2k49A12 ALA 73 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 2k49A12 ASN 74 H 0.09 0.04 -0.17 -0.55 8.53 7.95 2k49A12 ASN 74 HA 0.10 0.16 0.42 -0.75 4.76 4.68 2k49A12 ASN 74 HB2 0.05 -0.01 0.07 -0.04 2.88 2.96 2k49A12 ASN 74 HB3 0.07 -0.06 0.02 -0.04 2.79 2.78 2k49A12 ASN 74 HD21 0.04 -0.04 0.01 -0.04 7.03 7.00 2k49A12 ASN 74 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 2k49A12 HIS 75 H 0.21 0.48 -0.89 -0.55 8.41 7.67 2k49A12 HIS 75 HA 0.04 0.13 0.22 -0.75 4.63 4.26 2k49A12 HIS 75 HB2 0.03 0.20 -0.12 -0.04 3.26 3.32 2k49A12 HIS 75 HB3 0.03 -0.06 0.14 -0.04 3.20 3.27 2k49A12 HIS 75 HD2 0.02 -0.04 -0.01 -0.04 6.97 6.90 2k49A12 HIS 75 HE1 0.02 -0.02 0.03 -0.04 7.75 7.73 2k49A12 GLN 76 H 0.11 -0.08 -0.58 -0.55 8.47 7.37 2k49A12 GLN 76 HA 0.07 0.12 0.45 -0.75 4.36 4.24 2k49A12 GLN 76 HB2 0.07 0.05 -0.03 -0.04 2.15 2.20 2k49A12 GLN 76 HB3 0.08 0.06 -0.07 -0.04 2.02 2.04 2k49A12 GLN 76 HG2 0.09 -0.17 -0.06 -0.04 2.40 2.23 2k49A12 GLN 76 HG3 0.11 0.06 -0.31 -0.04 2.39 2.22 2k49A12 GLN 76 HE21 0.10 -0.01 -0.06 -0.04 6.97 6.96 2k49A12 GLN 76 HE22 0.15 0.06 -0.11 -0.04 7.69 7.75 2k49A12 ILE 77 H 0.04 0.12 0.13 -0.55 8.25 7.99 2k49A12 ILE 77 HA 0.05 0.18 0.61 -0.75 4.18 4.27 2k49A12 ILE 77 HB -0.02 -0.05 0.16 -0.04 1.89 1.94 2k49A12 ILE 77 HG12 0.02 -0.02 0.09 -0.04 1.49 1.55 2k49A12 ILE 77 HG13 0.01 -0.01 0.02 -0.04 1.21 1.19 2k49A12 ILE 77 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.76 2k49A12 ILE 77 HD13 0.04 0.02 -0.10 -0.04 0.88 0.80 2k49A12 ILE 78 H 0.09 0.58 0.44 -0.55 8.25 8.81 2k49A12 ILE 78 HA 0.22 0.12 0.88 -0.75 4.18 4.65 2k49A12 ILE 78 HB 0.32 0.01 0.05 -0.04 1.89 2.23 2k49A12 ILE 78 HG12 0.12 0.11 -0.22 -0.04 1.49 1.46 2k49A12 ILE 78 HG13 0.17 0.02 -0.33 -0.04 1.21 1.03 2k49A12 ILE 78 HG23 0.18 -0.01 -0.15 -0.04 0.93 0.90 2k49A12 ILE 78 HD13 0.13 -0.01 -0.36 -0.04 0.88 0.60 2k49A12 GLY 79 H 0.06 0.41 0.26 -0.55 8.43 8.62 2k49A12 GLY 79 HA2 -0.08 0.08 0.24 -0.51 4.01 3.74 2k49A12 GLY 79 HA3 0.03 0.04 0.22 -0.51 4.01 3.79 2k49A12 THR 80 H -0.09 0.68 0.15 -0.55 8.28 8.48 2k49A12 THR 80 HA -0.06 0.05 0.97 -0.75 4.39 4.60 2k49A12 THR 80 HB -0.09 0.09 0.14 -0.04 4.32 4.42 2k49A12 THR 80 HG23 -0.04 0.05 -0.05 -0.04 1.22 1.15 2k49A12 SER 81 H -0.25 0.44 0.34 -0.55 8.46 8.44 2k49A12 SER 81 HA -0.21 0.22 0.71 -0.75 4.49 4.45 2k49A12 SER 81 HB2 -1.29 -0.02 0.19 -0.04 3.95 2.78 2k49A12 SER 81 HB3 -0.58 -0.11 0.28 -0.04 3.93 3.47 2k49A12 GLN 82 H -0.21 0.16 0.25 -0.55 8.47 8.12 2k49A12 GLN 82 HA -0.26 0.09 0.38 -0.75 4.36 3.82 2k49A12 GLN 82 HB2 -1.03 -0.06 0.02 -0.04 2.15 1.04 2k49A12 GLN 82 HB3 -0.42 -0.03 0.04 -0.04 2.02 1.57 2k49A12 GLN 82 HG2 -0.20 0.02 0.05 -0.04 2.40 2.23 2k49A12 GLN 82 HG3 -0.20 0.08 0.19 -0.04 2.39 2.42 2k49A12 GLN 82 HE21 -0.07 0.30 -0.13 -0.04 6.97 7.04 2k49A12 GLN 82 HE22 -0.06 -0.12 -0.15 -0.04 7.69 7.32 2k49A12 MET 83 H -0.26 0.13 0.08 -0.55 8.47 7.88 2k49A12 MET 83 HA -0.13 0.14 0.70 -0.75 4.52 4.47 2k49A12 MET 83 HB2 -0.10 0.05 0.03 -0.04 2.15 2.08 2k49A12 MET 83 HB3 -0.21 0.01 0.06 -0.04 2.03 1.85 2k49A12 MET 83 HG2 -0.12 -0.01 0.16 -0.04 2.63 2.62 2k49A12 MET 83 HG3 -0.11 0.01 0.05 -0.04 2.56 2.47 2k49A12 MET 83 HE3 -0.10 0.01 0.02 -0.04 2.10 1.98 2k49A12 TYR 84 H 0.16 0.36 0.01 -0.55 8.29 8.26 2k49A12 TYR 84 HA 0.02 0.01 0.47 -0.75 4.56 4.30 2k49A12 TYR 84 HB2 0.09 0.44 0.21 -0.04 3.06 3.75 2k49A12 TYR 84 HB3 0.05 -0.20 0.11 -0.04 2.98 2.91 2k49A12 TYR 84 HD2 0.09 0.03 0.08 -0.04 7.15 7.31 2k49A12 TYR 84 HE2 0.04 -0.02 0.06 -0.04 6.85 6.89 2k49A12 SER 85 H 0.13 0.09 0.20 -0.55 8.46 8.33 2k49A12 SER 85 HA 0.06 0.25 0.71 -0.75 4.49 4.76 2k49A12 SER 85 HB2 0.05 -0.06 0.09 -0.04 3.95 3.98 2k49A12 SER 85 HB3 0.03 0.03 0.16 -0.04 3.93 4.11 2k49A12 SER 86 H 0.14 0.07 -0.08 -0.55 8.46 8.04 2k49A12 SER 86 HA 0.04 0.25 0.81 -0.75 4.49 4.84 2k49A12 SER 86 HB2 0.02 -0.07 0.10 -0.04 3.95 3.96 2k49A12 SER 86 HB3 0.04 0.16 -0.11 -0.04 3.93 3.98 2k49A12 THR 87 H 0.01 0.23 0.15 -0.55 8.28 8.12 2k49A12 THR 87 HA -0.02 0.17 0.42 -0.75 4.39 4.20 2k49A12 THR 87 HB -0.04 0.05 0.02 -0.04 4.32 4.31 2k49A12 THR 87 HG23 -0.01 0.03 0.03 -0.04 1.22 1.24 2k49A12 ALA 88 H -0.02 0.10 -0.05 -0.55 8.40 7.88 2k49A12 ALA 88 HA -0.05 0.12 0.40 -0.75 4.34 4.05 2k49A12 ALA 88 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 2k49A12 ALA 89 H -0.02 0.07 -0.26 -0.55 8.40 7.65 2k49A12 ALA 89 HA -0.03 0.08 0.36 -0.75 4.34 3.99 2k49A12 ALA 89 HB3 0.12 0.04 0.07 -0.04 1.41 1.59 2k49A12 ARG 90 H -0.22 0.30 -0.34 -0.55 8.46 7.65 2k49A12 ARG 90 HA -1.34 0.04 0.47 -0.75 4.34 2.75 2k49A12 ARG 90 HB2 -0.13 0.18 0.06 -0.04 1.90 1.96 2k49A12 ARG 90 HB3 -0.14 0.23 0.19 -0.04 1.80 2.03 2k49A12 ARG 90 HG2 -0.07 -0.04 -0.36 -0.04 1.67 1.15 2k49A12 ARG 90 HG3 0.22 -0.09 -0.17 -0.04 1.67 1.60 2k49A12 ARG 90 HD2 -0.03 0.06 -0.21 -0.04 3.22 3.00 2k49A12 ARG 90 HD3 0.00 -0.03 -0.25 -0.04 3.22 2.91 2k49A12 ASP 91 H -0.18 0.50 -0.04 -0.55 8.40 8.13 2k49A12 ASP 91 HA -0.27 0.05 0.43 -0.75 4.63 4.08 2k49A12 ASP 91 HB2 -0.10 0.07 0.13 -0.04 2.71 2.76 2k49A12 ASP 91 HB3 -0.10 -0.01 0.07 -0.04 2.70 2.61 2k49A12 ASN 92 H -0.13 0.54 -0.19 -0.55 8.53 8.21 2k49A12 ASN 92 HA -0.05 0.04 0.62 -0.75 4.76 4.61 2k49A12 ASN 92 HB2 -0.04 0.07 0.12 -0.04 2.88 2.99 2k49A12 ASN 92 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 2k49A12 ASN 92 HD21 -0.01 -0.06 -0.16 -0.04 7.03 6.77 2k49A12 ASN 92 HD22 -0.02 -0.05 -0.12 -0.04 7.74 7.51 2k49A12 GLY 93 H -0.15 0.51 -0.24 -0.55 8.43 8.00 2k49A12 GLY 93 HA2 0.13 -0.00 0.61 -0.51 4.01 4.24 2k49A12 GLY 93 HA3 0.21 0.10 0.38 -0.51 4.01 4.19 2k49A12 ILE 94 H -0.27 0.35 -0.18 -0.55 8.25 7.60 2k49A12 ILE 94 HA -0.31 0.04 0.41 -0.75 4.18 3.57 2k49A12 ILE 94 HB -0.23 0.21 0.21 -0.04 1.89 2.04 2k49A12 ILE 94 HG12 -1.65 -0.02 -0.00 -0.04 1.49 -0.22 2k49A12 ILE 94 HG13 -0.94 0.20 0.08 -0.04 1.21 0.51 2k49A12 ILE 94 HG23 -0.09 -0.00 -0.07 -0.04 0.93 0.73 2k49A12 ILE 94 HD13 -0.29 -0.02 -0.03 -0.04 0.88 0.50 2k49A12 LYS 95 H -0.08 0.45 -0.10 -0.55 8.42 8.13 2k49A12 LYS 95 HA -0.03 0.06 0.49 -0.75 4.32 4.09 2k49A12 LYS 95 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.86 2k49A12 LYS 95 HB3 -0.04 0.02 0.14 -0.04 1.79 1.87 2k49A12 LYS 95 HG2 -0.03 0.15 0.24 -0.04 1.46 1.78 2k49A12 LYS 95 HG3 -0.01 0.01 -0.12 -0.04 1.46 1.31 2k49A12 LYS 95 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 2k49A12 LYS 95 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 2k49A12 LYS 95 HE2 -0.01 -0.03 0.07 -0.04 2.99 2.98 2k49A12 LYS 95 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2k49A12 SER 96 H 0.00 0.39 -0.36 -0.55 8.46 7.95 2k49A12 SER 96 HA 0.01 -0.00 0.39 -0.75 4.49 4.14 2k49A12 SER 96 HB2 0.07 0.23 0.23 -0.04 3.95 4.43 2k49A12 SER 96 HB3 0.02 -0.12 0.07 -0.04 3.93 3.86 2k49A12 VAL 97 H 0.06 0.52 -0.20 -0.55 8.24 8.07 2k49A12 VAL 97 HA 0.03 -0.03 0.44 -0.75 4.13 3.82 2k49A12 VAL 97 HB 0.17 -0.03 0.01 -0.04 2.12 2.23 2k49A12 VAL 97 HG13 0.15 0.05 0.06 -0.04 0.97 1.19 2k49A12 VAL 97 HG23 0.12 -0.01 -0.12 -0.04 0.95 0.90 2k49A12 MET 98 H 0.02 0.49 -0.11 -0.55 8.47 8.32 2k49A12 MET 98 HA 0.03 0.07 0.08 -0.75 4.52 3.95 2k49A12 MET 98 HB2 -0.01 -0.05 0.05 -0.04 2.15 2.10 2k49A12 MET 98 HB3 -0.02 0.06 0.09 -0.04 2.03 2.13 2k49A12 MET 98 HG2 -0.03 -0.10 0.02 -0.04 2.63 2.47 2k49A12 MET 98 HG3 -0.01 0.15 0.21 -0.04 2.56 2.87 2k49A12 MET 98 HE3 -0.01 -0.03 0.01 -0.04 2.10 2.03 2k49A12 GLU 99 H 0.01 0.36 -0.39 -0.55 8.60 8.04 2k49A12 GLU 99 HA 0.02 0.11 0.68 -0.75 4.29 4.34 2k49A12 GLU 99 HB2 0.01 0.06 0.19 -0.04 2.09 2.31 2k49A12 GLU 99 HB3 0.02 -0.05 0.03 -0.04 1.99 1.94 2k49A12 GLU 99 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 2k49A12 GLU 99 HG3 0.00 0.14 0.03 -0.04 2.34 2.47 2k49A12 ASN 100 H 0.01 0.65 0.12 -0.55 8.53 8.77 2k49A12 ASN 100 HA 0.02 0.01 0.47 -0.75 4.76 4.51 2k49A12 ASN 100 HB2 -0.04 0.20 0.15 -0.04 2.88 3.15 2k49A12 ASN 100 HB3 -0.08 -0.11 0.16 -0.04 2.79 2.72 2k49A12 ASN 100 HD21 -0.00 0.55 0.29 -0.04 7.03 7.83 2k49A12 ASN 100 HD22 -0.00 -0.01 0.12 -0.04 7.74 7.81 2k49A12 GLY 101 H 0.04 0.50 -0.30 -0.55 8.43 8.12 2k49A12 GLY 101 HA2 0.05 -0.02 0.35 -0.51 4.01 3.88 2k49A12 GLY 101 HA3 0.12 0.12 0.26 -0.51 4.01 4.00 2k49A12 LYS 102 H 0.08 0.21 -0.57 -0.55 8.42 7.59 2k49A12 LYS 102 HA 0.08 0.25 0.57 -0.75 4.32 4.47 2k49A12 LYS 102 HB2 0.05 0.05 0.04 -0.04 1.87 1.97 2k49A12 LYS 102 HB3 0.04 -0.08 0.16 -0.04 1.79 1.87 2k49A12 LYS 102 HG2 0.04 0.03 0.01 -0.04 1.46 1.51 2k49A12 LYS 102 HG3 0.05 0.06 -0.08 -0.04 1.46 1.45 2k49A12 LYS 102 HD2 0.02 -0.11 0.06 -0.04 1.69 1.63 2k49A12 LYS 102 HD3 0.02 0.01 0.09 -0.04 1.68 1.76 2k49A12 LYS 102 HE2 0.03 0.19 0.27 -0.04 2.99 3.43 2k49A12 LYS 102 HE3 0.03 -0.07 0.08 -0.04 2.99 2.99 2k49A12 THR 103 H 0.18 0.17 -0.68 -0.55 8.28 7.39 2k49A12 THR 103 HA 0.10 0.01 0.45 -0.75 4.39 4.20 2k49A12 THR 103 HB 0.14 0.03 0.06 -0.04 4.32 4.51 2k49A12 THR 103 HG23 0.26 0.02 -0.23 -0.04 1.22 1.23 2k49A12 THR 104 H 0.08 0.13 0.18 -0.55 8.28 8.12 2k49A12 THR 104 HA 0.02 0.20 0.62 -0.75 4.39 4.48 2k49A12 THR 104 HB 0.01 -0.03 0.14 -0.04 4.32 4.39 2k49A12 THR 104 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 2k49A12 THR 105 H 0.14 0.06 -0.21 -0.55 8.28 7.73 2k49A12 THR 105 HA 0.07 0.05 0.45 -0.75 4.39 4.20 2k49A12 THR 105 HB 0.25 0.05 0.24 -0.04 4.32 4.81 2k49A12 THR 105 HG23 0.04 -0.00 -0.10 -0.04 1.22 1.12 2k49A12 ILE 106 H 0.05 0.26 0.26 -0.55 8.25 8.27 2k49A12 ILE 106 HA 0.17 0.21 1.00 -0.75 4.18 4.81 2k49A12 ILE 106 HB -0.01 -0.04 0.20 -0.04 1.89 2.01 2k49A12 ILE 106 HG12 -0.09 0.02 -0.17 -0.04 1.49 1.22 2k49A12 ILE 106 HG13 -0.01 0.22 -0.21 -0.04 1.21 1.17 2k49A12 ILE 106 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.70 2k49A12 ILE 106 HD13 -0.13 -0.02 -0.03 -0.04 0.88 0.65 2k49A12 LYS 107 H 0.21 0.77 0.29 -0.55 8.42 9.14 2k49A12 LYS 107 HA 0.06 0.07 0.79 -0.75 4.32 4.48 2k49A12 LYS 107 HB2 0.23 0.02 0.10 -0.04 1.87 2.18 2k49A12 LYS 107 HB3 0.09 0.05 0.00 -0.04 1.79 1.89 2k49A12 LYS 107 HG2 -0.02 -0.00 -0.06 -0.04 1.46 1.33 2k49A12 LYS 107 HG3 0.08 -0.01 -0.16 -0.04 1.46 1.32 2k49A12 LYS 107 HD2 -0.46 0.01 -0.08 -0.04 1.69 1.12 2k49A12 LYS 107 HD3 -0.04 0.00 -0.10 -0.04 1.68 1.50 2k49A12 LYS 107 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 2k49A12 LYS 107 HE3 -0.18 0.01 -0.05 -0.04 2.99 2.72 2k49A12 ASP 108 H 0.04 0.17 0.25 -0.55 8.40 8.32 2k49A12 ASP 108 HA 0.09 0.07 0.98 -0.75 4.63 5.01 2k49A12 ASP 108 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 2k49A12 ASP 108 HB3 0.02 0.05 0.22 -0.04 2.70 2.95 2k49A12 LEU 109 H 0.13 0.48 0.40 -0.55 8.37 8.82 2k49A12 LEU 109 HA 0.12 0.53 0.88 -0.75 4.35 5.13 2k49A12 LEU 109 HB2 0.15 0.11 0.04 -0.04 1.64 1.90 2k49A12 LEU 109 HB3 0.17 -0.04 0.12 -0.04 1.64 1.85 2k49A12 LEU 109 HG 0.15 -0.06 -0.36 -0.04 1.64 1.33 2k49A12 LEU 109 HD13 0.15 -0.01 -0.13 -0.04 0.93 0.90 2k49A12 LEU 109 HD23 0.13 0.07 0.04 -0.04 0.89 1.08 2k49A12 THR 110 H 0.13 -0.03 0.15 -0.55 8.28 7.98 2k49A12 THR 110 HA 0.19 0.13 0.53 -0.75 4.39 4.49 2k49A12 THR 110 HB 0.36 0.07 -0.03 -0.04 4.32 4.68 2k49A12 THR 110 HG23 0.33 -0.03 -0.24 -0.04 1.22 1.24 2k49A12 LEU 111 H 0.06 -0.06 -0.01 -0.55 8.37 7.81 2k49A12 LEU 111 HA 0.01 0.18 0.65 -0.75 4.35 4.43 2k49A12 LEU 111 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 2k49A12 LEU 111 HB3 -0.01 0.05 0.02 -0.04 1.64 1.66 2k49A12 LEU 111 HG 0.03 -0.13 0.03 -0.04 1.64 1.54 2k49A12 LEU 111 HD13 -0.01 0.01 0.01 -0.04 0.93 0.89 2k49A12 LEU 111 HD23 0.04 0.02 -0.06 -0.04 0.89 0.84 2k49A12 GLU 112 H -0.03 -0.01 -0.17 -0.55 8.60 7.83 2k49A12 GLU 112 HA -0.24 0.19 0.78 -0.75 4.29 4.26 2k49A12 GLU 112 HB2 -0.03 0.02 0.03 -0.04 2.09 2.07 2k49A12 GLU 112 HB3 -0.05 0.01 -0.04 -0.04 1.99 1.87 2k49A12 GLU 112 HG2 -0.05 0.10 -0.17 -0.04 2.34 2.18 2k49A12 GLU 112 HG3 -0.04 -0.17 -0.37 -0.04 2.34 1.72 2k49A12 HIS 113 H -0.39 0.19 -0.04 -0.55 8.41 7.62 2k49A12 HIS 113 HA -0.02 0.18 0.88 -0.75 4.63 4.91 2k49A12 HIS 113 HB2 -0.15 -0.00 0.03 -0.04 3.26 3.10 2k49A12 HIS 113 HB3 -0.01 0.10 0.05 -0.04 3.20 3.31 2k49A12 HIS 113 HD2 -0.01 -0.04 0.10 -0.04 6.97 6.97 2k49A12 HIS 113 HE1 0.04 0.01 -0.05 -0.04 7.75 7.71 2k49A12 HIS 114 H 0.06 0.17 0.02 -0.55 8.41 8.11 2k49A12 HIS 114 HA -0.13 0.04 0.54 -0.75 4.63 4.32 2k49A12 HIS 114 HB2 -0.09 -0.03 0.06 -0.04 3.26 3.16 2k49A12 HIS 114 HB3 -0.15 0.01 0.06 -0.04 3.20 3.08 2k49A12 HIS 114 HD2 -0.72 -0.05 -0.32 -0.04 6.97 5.83 2k49A12 HIS 114 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.67 2k49A12 HIS 115 H -0.50 0.11 0.20 -0.55 8.41 7.68 2k49A12 HIS 115 HA -0.06 0.16 0.75 -0.75 4.63 4.72 2k49A12 HIS 115 HB2 -0.11 -0.03 0.07 -0.04 3.26 3.14 2k49A12 HIS 115 HB3 -0.01 0.03 0.03 -0.04 3.20 3.21 2k49A12 HIS 115 HD2 -0.03 -0.05 0.07 -0.04 6.97 6.91 2k49A12 HIS 115 HE1 -0.07 -0.02 -0.04 -0.04 7.75 7.58 2k49A12 HIS 116 H 0.20 0.18 0.16 -0.55 8.41 8.41 2k49A12 HIS 116 HA 0.05 0.17 0.90 -0.75 4.63 5.00 2k49A12 HIS 116 HB2 0.11 -0.00 0.06 -0.04 3.26 3.38 2k49A12 HIS 116 HB3 0.06 0.01 -0.02 -0.04 3.20 3.21 2k49A12 HIS 116 HD2 0.09 0.01 -0.02 -0.04 6.97 7.01 2k49A12 HIS 116 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.60 2k49A12 HIS 117 H -0.14 0.26 0.15 -0.55 8.41 8.14 2k49A12 HIS 117 HA 0.12 0.14 0.68 -0.75 4.63 4.82 2k49A12 HIS 117 HB2 0.02 -0.02 0.01 -0.04 3.26 3.23 2k49A12 HIS 117 HB3 0.04 0.07 -0.16 -0.04 3.20 3.10 2k49A12 HIS 117 HD2 0.04 -0.03 -0.17 -0.04 6.97 6.77 2k49A12 HIS 117 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 2k49A12 HIS 118 H -0.04 0.22 0.03 -0.55 8.41 8.08 2k49A12 HIS 118 HA 0.04 0.21 0.58 -0.75 4.63 4.71 2k49A12 HIS 118 HB2 0.02 0.03 0.03 -0.04 3.26 3.30 2k49A12 HIS 118 HB3 0.01 0.08 -0.20 -0.04 3.20 3.05 2k49A12 HIS 118 HD2 0.06 -0.05 -0.24 -0.04 6.97 6.69 2k49A12 HIS 118 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73