============================================================================= 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 7.488 3.062 -9.517 -99.200 -91.000 TRP6 4 1.020 9.711 3.661 -8.991 -99.200 -91.000 TYR 5 0.840 0.643 4.702 -5.381 -99.200 -91.000 PHE 15 1.000 -7.930 -5.088 -12.831 -99.200 -91.000 PHE 17 1.000 -3.460 -0.422 -5.094 -99.200 -91.000 TYR 33 0.840 -8.423 -3.214 -3.806 -99.200 -91.000 TYR 56 0.840 0.356 5.979 6.950 -99.200 -91.000 TYR 67 0.840 2.057 -6.661 9.264 -99.200 -91.000 PHE 68 1.000 3.618 0.937 6.937 -99.200 -91.000 HIS 75 0.900 -11.837 4.105 11.224 -99.200 -91.000 TYR 84 0.840 8.443 -2.551 6.688 -99.200 -91.000 HIS 113 0.900 0.008 -9.283 -27.071 -99.200 -91.000 HIS 114 0.900 -0.954 -12.087 -22.084 -99.200 -91.000 HIS 115 0.900 5.186 -6.459 -21.032 -99.200 -91.000 HIS 116 0.900 10.236 -10.930 -20.525 -99.200 -91.000 HIS 117 0.900 5.314 -13.514 -14.149 -99.200 -91.000 HIS 118 0.900 9.788 -12.538 -10.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k49A4 MET 1 HA 0.03 0.06 0.24 -0.75 4.52 4.10 2k49A4 MET 1 HB2 0.02 0.00 0.07 -0.04 2.15 2.19 2k49A4 MET 1 HB3 0.02 -0.11 0.05 -0.04 2.03 1.96 2k49A4 MET 1 HG2 0.02 0.03 0.04 -0.04 2.63 2.69 2k49A4 MET 1 HG3 0.02 -0.03 -0.00 -0.04 2.56 2.51 2k49A4 MET 1 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.07 2k49A4 SER 2 H 0.03 0.14 0.07 -0.55 8.46 8.15 2k49A4 SER 2 HA 0.09 0.14 0.84 -0.75 4.49 4.81 2k49A4 SER 2 HB2 0.06 -0.07 0.20 -0.04 3.95 4.10 2k49A4 SER 2 HB3 0.12 0.00 0.04 -0.04 3.93 4.05 2k49A4 GLY 3 H 0.14 0.31 0.25 -0.55 8.43 8.58 2k49A4 GLY 3 HA2 -0.05 0.03 0.30 -0.51 4.01 3.77 2k49A4 GLY 3 HA3 -0.10 0.07 0.34 -0.51 4.01 3.81 2k49A4 TRP 4 H -0.52 0.55 0.28 -0.55 7.97 7.73 2k49A4 TRP 4 HA 0.01 0.25 0.70 -0.75 4.62 4.83 2k49A4 TRP 4 HB2 0.04 0.00 -0.03 -0.04 3.23 3.20 2k49A4 TRP 4 HB3 0.01 0.04 -0.23 -0.04 3.23 3.01 2k49A4 TRP 4 HD1 0.02 -0.01 -0.44 -0.04 7.22 6.76 2k49A4 TRP 4 HE1 0.00 -0.01 -0.11 -0.04 10.20 10.04 2k49A4 TRP 4 HE3 -0.01 -0.05 -0.35 -0.04 7.59 7.14 2k49A4 TRP 4 HZ2 0.00 -0.00 -0.06 -0.04 7.44 7.33 2k49A4 TRP 4 HZ3 -0.00 -0.00 -0.13 -0.04 7.13 6.96 2k49A4 TRP 4 HH2 0.00 0.04 -0.17 -0.04 7.19 7.02 2k49A4 TYR 5 H 0.43 0.68 0.36 -0.55 8.29 9.21 2k49A4 TYR 5 HA 0.08 0.26 1.04 -0.75 4.56 5.18 2k49A4 TYR 5 HB2 0.05 -0.03 0.11 -0.04 3.06 3.15 2k49A4 TYR 5 HB3 0.09 -0.05 -0.10 -0.04 2.98 2.88 2k49A4 TYR 5 HD2 0.15 0.03 -0.19 -0.04 7.15 7.10 2k49A4 TYR 5 HE2 0.09 0.09 -0.14 -0.04 6.85 6.85 2k49A4 GLU 6 H 0.21 0.74 0.36 -0.55 8.60 9.36 2k49A4 GLU 6 HA 0.22 0.24 1.11 -0.75 4.29 5.10 2k49A4 GLU 6 HB2 0.17 -0.00 0.20 -0.04 2.09 2.41 2k49A4 GLU 6 HB3 0.15 0.02 0.00 -0.04 1.99 2.11 2k49A4 GLU 6 HG2 0.27 0.00 -0.03 -0.04 2.34 2.54 2k49A4 GLU 6 HG3 0.56 -0.01 -0.19 -0.04 2.34 2.66 2k49A4 LEU 7 H 0.14 0.75 0.35 -0.55 8.37 9.06 2k49A4 LEU 7 HA 0.22 0.16 0.87 -0.75 4.35 4.85 2k49A4 LEU 7 HB2 0.09 0.03 -0.03 -0.04 1.64 1.68 2k49A4 LEU 7 HB3 0.09 -0.09 0.18 -0.04 1.64 1.79 2k49A4 LEU 7 HG 0.24 0.00 -0.31 -0.04 1.64 1.52 2k49A4 LEU 7 HD13 0.26 0.02 -0.21 -0.04 0.93 0.96 2k49A4 LEU 7 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.77 2k49A4 SER 8 H 0.15 0.74 0.38 -0.55 8.46 9.19 2k49A4 SER 8 HA 0.06 0.08 0.77 -0.75 4.49 4.65 2k49A4 SER 8 HB2 -0.03 0.02 0.04 -0.04 3.95 3.94 2k49A4 SER 8 HB3 0.02 0.01 -0.14 -0.04 3.93 3.78 2k49A4 LYS 9 H -0.04 0.24 0.11 -0.55 8.42 8.18 2k49A4 LYS 9 HA -0.17 0.23 1.01 -0.75 4.32 4.64 2k49A4 LYS 9 HB2 -0.36 -0.09 -0.16 -0.04 1.87 1.21 2k49A4 LYS 9 HB3 -0.18 0.04 0.05 -0.04 1.79 1.66 2k49A4 LYS 9 HG2 -0.28 0.15 -0.23 -0.04 1.46 1.06 2k49A4 LYS 9 HG3 -0.72 -0.01 -0.54 -0.04 1.46 0.15 2k49A4 LYS 9 HD2 -0.45 0.08 -0.12 -0.04 1.69 1.15 2k49A4 LYS 9 HD3 -0.96 -0.08 -0.15 -0.04 1.68 0.45 2k49A4 LYS 9 HE2 -0.15 -0.01 -0.03 -0.04 2.99 2.77 2k49A4 LYS 9 HE3 -0.15 0.03 -0.05 -0.04 2.99 2.78 2k49A4 SER 10 H -0.13 0.72 0.25 -0.55 8.46 8.76 2k49A4 SER 10 HA -0.06 0.16 0.51 -0.75 4.49 4.35 2k49A4 SER 10 HB2 -0.03 -0.07 0.15 -0.04 3.95 3.96 2k49A4 SER 10 HB3 -0.04 0.11 0.06 -0.04 3.93 4.02 2k49A4 SER 11 H -0.03 0.18 0.17 -0.55 8.46 8.24 2k49A4 SER 11 HA -0.02 0.15 0.40 -0.75 4.49 4.26 2k49A4 SER 11 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.96 2k49A4 SER 11 HB3 -0.00 0.06 0.10 -0.04 3.93 4.05 2k49A4 ASN 12 H -0.04 -0.01 -0.43 -0.55 8.53 7.51 2k49A4 ASN 12 HA -0.02 0.18 0.51 -0.75 4.76 4.68 2k49A4 ASN 12 HB2 -0.03 -0.07 -0.03 -0.04 2.88 2.71 2k49A4 ASN 12 HB3 -0.02 0.06 0.10 -0.04 2.79 2.89 2k49A4 ASN 12 HD21 -0.02 -0.00 -0.02 -0.04 7.03 6.95 2k49A4 ASN 12 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.70 2k49A4 ASP 13 H -0.08 0.43 -0.62 -0.55 8.40 7.58 2k49A4 ASP 13 HA -0.18 0.08 0.21 -0.75 4.63 3.98 2k49A4 ASP 13 HB2 -0.04 0.01 -0.19 -0.04 2.71 2.44 2k49A4 ASP 13 HB3 -0.04 0.14 0.18 -0.04 2.70 2.94 2k49A4 GLN 14 H -0.12 -0.07 -0.38 -0.55 8.47 7.35 2k49A4 GLN 14 HA -0.02 0.28 0.82 -0.75 4.36 4.69 2k49A4 GLN 14 HB2 -0.02 -0.15 -0.07 -0.04 2.15 1.88 2k49A4 GLN 14 HB3 0.06 0.04 -0.18 -0.04 2.02 1.89 2k49A4 GLN 14 HG2 0.03 0.07 -0.22 -0.04 2.40 2.24 2k49A4 GLN 14 HG3 -0.01 0.06 -0.29 -0.04 2.39 2.11 2k49A4 GLN 14 HE21 0.03 -0.04 -0.37 -0.04 6.97 6.54 2k49A4 GLN 14 HE22 -0.01 0.02 -0.14 -0.04 7.69 7.52 2k49A4 PHE 15 H 0.34 0.60 0.23 -0.55 8.34 8.97 2k49A4 PHE 15 HA 0.07 0.20 0.68 -0.75 4.62 4.82 2k49A4 PHE 15 HB2 0.12 -0.03 -0.01 -0.04 3.15 3.18 2k49A4 PHE 15 HB3 0.09 0.01 -0.05 -0.04 3.06 3.06 2k49A4 PHE 15 HD2 0.05 0.05 -0.22 -0.04 7.28 7.12 2k49A4 PHE 15 HE2 0.02 0.05 -0.06 -0.04 7.38 7.35 2k49A4 PHE 15 HZ 0.01 0.05 -0.04 -0.04 7.32 7.30 2k49A4 LYS 16 H 0.18 0.84 0.42 -0.55 8.42 9.30 2k49A4 LYS 16 HA 0.16 0.22 0.78 -0.75 4.32 4.73 2k49A4 LYS 16 HB2 0.00 0.17 -0.05 -0.04 1.87 1.95 2k49A4 LYS 16 HB3 0.06 -0.04 -0.25 -0.04 1.79 1.51 2k49A4 LYS 16 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 2k49A4 LYS 16 HG3 0.03 -0.04 0.01 -0.04 1.46 1.42 2k49A4 LYS 16 HD2 -0.02 0.06 -0.10 -0.04 1.69 1.59 2k49A4 LYS 16 HD3 -0.01 -0.05 -0.12 -0.04 1.68 1.46 2k49A4 LYS 16 HE2 -0.03 -0.06 -0.20 -0.04 2.99 2.65 2k49A4 LYS 16 HE3 -0.03 0.00 -0.14 -0.04 2.99 2.79 2k49A4 PHE 17 H -0.29 0.23 0.18 -0.55 8.34 7.91 2k49A4 PHE 17 HA 0.07 0.34 1.18 -0.75 4.62 5.46 2k49A4 PHE 17 HB2 0.11 0.03 -0.15 -0.04 3.15 3.11 2k49A4 PHE 17 HB3 0.04 -0.10 -0.14 -0.04 3.06 2.83 2k49A4 PHE 17 HD2 0.06 -0.05 -0.20 -0.04 7.28 7.05 2k49A4 PHE 17 HE2 -0.31 -0.01 -0.04 -0.04 7.38 6.98 2k49A4 PHE 17 HZ -0.13 0.03 -0.05 -0.04 7.32 7.12 2k49A4 VAL 18 H 0.21 0.60 0.35 -0.55 8.24 8.85 2k49A4 VAL 18 HA 0.01 0.24 1.11 -0.75 4.13 4.74 2k49A4 VAL 18 HB -0.03 0.03 0.04 -0.04 2.12 2.12 2k49A4 VAL 18 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 2k49A4 VAL 18 HG23 0.05 0.02 0.06 -0.04 0.95 1.03 2k49A4 LEU 19 H -0.01 0.64 0.34 -0.55 8.37 8.79 2k49A4 LEU 19 HA -0.34 0.25 0.99 -0.75 4.35 4.50 2k49A4 LEU 19 HB2 -0.18 0.03 0.00 -0.04 1.64 1.45 2k49A4 LEU 19 HB3 -0.08 -0.14 0.21 -0.04 1.64 1.59 2k49A4 LEU 19 HG -0.28 -0.07 -0.33 -0.04 1.64 0.93 2k49A4 LEU 19 HD13 -1.04 0.08 -0.18 -0.04 0.93 -0.25 2k49A4 LEU 19 HD23 -0.06 -0.00 -0.11 -0.04 0.89 0.67 2k49A4 LYS 20 H -0.60 0.77 0.39 -0.55 8.42 8.42 2k49A4 LYS 20 HA -0.36 0.22 0.88 -0.75 4.32 4.30 2k49A4 LYS 20 HB2 -1.65 0.03 0.04 -0.04 1.87 0.25 2k49A4 LYS 20 HB3 -0.81 -0.06 -0.18 -0.04 1.79 0.70 2k49A4 LYS 20 HG2 -0.19 -0.04 -0.49 -0.04 1.46 0.69 2k49A4 LYS 20 HG3 -0.23 -0.04 -0.30 -0.04 1.46 0.85 2k49A4 LYS 20 HD2 0.29 -0.03 -0.10 -0.04 1.69 1.81 2k49A4 LYS 20 HD3 0.08 0.11 -0.10 -0.04 1.68 1.73 2k49A4 LYS 20 HE2 0.04 0.02 -0.06 -0.04 2.99 2.95 2k49A4 LYS 20 HE3 0.08 -0.05 -0.08 -0.04 2.99 2.89 2k49A4 ALA 21 H -0.31 0.48 0.24 -0.55 8.40 8.26 2k49A4 ALA 21 HA -0.25 0.27 0.74 -0.75 4.34 4.34 2k49A4 ALA 21 HB3 -0.10 -0.02 0.17 -0.04 1.41 1.41 2k49A4 GLY 22 H -0.06 0.24 0.23 -0.55 8.43 8.30 2k49A4 GLY 22 HA2 0.23 0.10 0.26 -0.51 4.01 4.08 2k49A4 GLY 22 HA3 0.08 0.06 0.33 -0.51 4.01 3.97 2k49A4 ASN 23 H -0.01 0.01 -0.29 -0.55 8.53 7.69 2k49A4 ASN 23 HA 0.09 0.17 0.53 -0.75 4.76 4.80 2k49A4 ASN 23 HB2 0.03 0.05 0.08 -0.04 2.88 3.00 2k49A4 ASN 23 HB3 0.02 0.01 0.05 -0.04 2.79 2.83 2k49A4 ASN 23 HD21 0.01 0.05 -0.04 -0.04 7.03 7.01 2k49A4 ASN 23 HD22 -0.00 -0.00 -0.05 -0.04 7.74 7.65 2k49A4 GLY 24 H -0.10 0.41 -0.49 -0.55 8.43 7.71 2k49A4 GLY 24 HA2 -0.08 0.08 0.19 -0.51 4.01 3.69 2k49A4 GLY 24 HA3 0.22 0.14 0.54 -0.51 4.01 4.40 2k49A4 GLU 25 H -0.09 -0.05 -0.19 -0.55 8.60 7.72 2k49A4 GLU 25 HA -0.03 0.19 0.73 -0.75 4.29 4.43 2k49A4 GLU 25 HB2 -0.01 0.06 -0.06 -0.04 2.09 2.04 2k49A4 GLU 25 HB3 -0.03 -0.09 0.01 -0.04 1.99 1.84 2k49A4 GLU 25 HG2 -0.01 0.07 -0.32 -0.04 2.34 2.05 2k49A4 GLU 25 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 2k49A4 VAL 26 H -0.05 0.15 0.12 -0.55 8.24 7.91 2k49A4 VAL 26 HA -0.13 0.20 0.51 -0.75 4.13 3.96 2k49A4 VAL 26 HB -0.06 -0.02 0.10 -0.04 2.12 2.10 2k49A4 VAL 26 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.59 2k49A4 VAL 26 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.82 2k49A4 ILE 27 H -0.09 0.60 0.42 -0.55 8.25 8.64 2k49A4 ILE 27 HA 0.08 0.13 0.82 -0.75 4.18 4.45 2k49A4 ILE 27 HB 0.20 0.01 0.06 -0.04 1.89 2.12 2k49A4 ILE 27 HG12 -0.09 0.18 0.09 -0.04 1.49 1.63 2k49A4 ILE 27 HG13 0.02 -0.03 0.04 -0.04 1.21 1.20 2k49A4 ILE 27 HG23 0.06 0.00 -0.03 -0.04 0.93 0.91 2k49A4 ILE 27 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.67 2k49A4 LEU 28 H -0.04 0.27 0.24 -0.55 8.37 8.30 2k49A4 LEU 28 HA -0.09 0.17 0.83 -0.75 4.35 4.51 2k49A4 LEU 28 HB2 0.05 -0.03 0.08 -0.04 1.64 1.70 2k49A4 LEU 28 HB3 0.04 0.01 -0.15 -0.04 1.64 1.50 2k49A4 LEU 28 HG 0.19 0.05 -0.15 -0.04 1.64 1.69 2k49A4 LEU 28 HD13 -0.09 0.00 -0.22 -0.04 0.93 0.58 2k49A4 LEU 28 HD23 0.30 0.03 -0.36 -0.04 0.89 0.81 2k49A4 THR 29 H -0.11 0.63 0.12 -0.55 8.28 8.37 2k49A4 THR 29 HA -0.10 0.13 1.05 -0.75 4.39 4.72 2k49A4 THR 29 HB -0.12 0.11 0.12 -0.04 4.32 4.39 2k49A4 THR 29 HG23 -0.08 0.01 -0.12 -0.04 1.22 0.99 2k49A4 SER 30 H -0.29 0.52 0.32 -0.55 8.46 8.47 2k49A4 SER 30 HA -0.14 -0.01 0.77 -0.75 4.49 4.36 2k49A4 SER 30 HB2 -1.06 -0.13 0.25 -0.04 3.95 2.97 2k49A4 SER 30 HB3 -0.21 0.06 0.20 -0.04 3.93 3.94 2k49A4 GLU 31 H -0.02 0.12 0.08 -0.55 8.60 8.24 2k49A4 GLU 31 HA -0.05 0.12 0.51 -0.75 4.29 4.12 2k49A4 GLU 31 HB2 -0.12 0.06 0.06 -0.04 2.09 2.05 2k49A4 GLU 31 HB3 -0.10 -0.11 0.16 -0.04 1.99 1.90 2k49A4 GLU 31 HG2 -0.06 0.01 0.01 -0.04 2.34 2.26 2k49A4 GLU 31 HG3 -0.06 -0.00 0.00 -0.04 2.34 2.24 2k49A4 LEU 32 H -0.05 0.08 0.10 -0.55 8.37 7.95 2k49A4 LEU 32 HA 0.10 0.19 0.39 -0.75 4.35 4.28 2k49A4 LEU 32 HB2 -0.03 -0.02 0.10 -0.04 1.64 1.65 2k49A4 LEU 32 HB3 0.02 -0.01 -0.12 -0.04 1.64 1.49 2k49A4 LEU 32 HG -0.02 -0.01 -0.00 -0.04 1.64 1.56 2k49A4 LEU 32 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2k49A4 LEU 32 HD23 0.01 0.02 -0.19 -0.04 0.89 0.68 2k49A4 TYR 33 H 0.36 0.77 0.32 -0.55 8.29 9.19 2k49A4 TYR 33 HA 0.08 0.16 0.91 -0.75 4.56 4.95 2k49A4 TYR 33 HB2 0.20 0.08 0.19 -0.04 3.06 3.48 2k49A4 TYR 33 HB3 0.12 -0.15 0.10 -0.04 2.98 3.00 2k49A4 TYR 33 HD2 0.09 0.10 -0.02 -0.04 7.15 7.27 2k49A4 TYR 33 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.78 2k49A4 THR 34 H 0.14 0.19 0.16 -0.55 8.28 8.22 2k49A4 THR 34 HA 0.14 0.16 0.49 -0.75 4.39 4.42 2k49A4 THR 34 HB 0.08 0.05 0.13 -0.04 4.32 4.53 2k49A4 THR 34 HG23 0.04 0.02 0.02 -0.04 1.22 1.26 2k49A4 GLY 35 H 0.24 0.07 -0.23 -0.55 8.43 7.95 2k49A4 GLY 35 HA2 0.14 0.27 0.82 -0.51 4.01 4.73 2k49A4 GLY 35 HA3 0.05 -0.01 0.28 -0.51 4.01 3.82 2k49A4 LYS 36 H -0.47 0.27 0.15 -0.55 8.42 7.82 2k49A4 LYS 36 HA -0.70 0.12 0.47 -0.75 4.32 3.45 2k49A4 LYS 36 HB2 -1.95 0.09 0.07 -0.04 1.87 0.03 2k49A4 LYS 36 HB3 -0.55 0.02 0.10 -0.04 1.79 1.33 2k49A4 LYS 36 HG2 -0.31 0.01 -0.20 -0.04 1.46 0.93 2k49A4 LYS 36 HG3 -0.41 -0.01 0.02 -0.04 1.46 1.01 2k49A4 LYS 36 HD2 -0.19 -0.00 -0.04 -0.04 1.69 1.42 2k49A4 LYS 36 HD3 -0.20 0.04 -0.04 -0.04 1.68 1.44 2k49A4 LYS 36 HE2 -0.12 0.04 -0.05 -0.04 2.99 2.82 2k49A4 LYS 36 HE3 -0.10 -0.01 -0.04 -0.04 2.99 2.80 2k49A4 SER 37 H -0.20 0.11 -0.05 -0.55 8.46 7.77 2k49A4 SER 37 HA -0.15 0.13 0.43 -0.75 4.49 4.15 2k49A4 SER 37 HB2 -0.09 0.06 0.10 -0.04 3.95 3.98 2k49A4 SER 37 HB3 -0.07 -0.05 0.07 -0.04 3.93 3.84 2k49A4 GLY 38 H -0.06 0.05 -0.26 -0.55 8.43 7.62 2k49A4 GLY 38 HA2 -0.03 0.10 0.42 -0.51 4.01 3.99 2k49A4 GLY 38 HA3 0.05 0.06 0.24 -0.51 4.01 3.85 2k49A4 ALA 39 H -0.15 0.31 -0.25 -0.55 8.40 7.76 2k49A4 ALA 39 HA -0.72 0.10 0.46 -0.75 4.34 3.42 2k49A4 ALA 39 HB3 -0.11 0.03 0.08 -0.04 1.41 1.37 2k49A4 MET 40 H -0.30 0.70 -0.00 -0.55 8.47 8.32 2k49A4 MET 40 HA -0.49 0.05 0.46 -0.75 4.52 3.78 2k49A4 MET 40 HB2 -0.21 0.06 0.13 -0.04 2.15 2.09 2k49A4 MET 40 HB3 -0.23 0.01 0.04 -0.04 2.03 1.81 2k49A4 MET 40 HG2 -0.25 -0.02 0.00 -0.04 2.63 2.33 2k49A4 MET 40 HG3 -0.26 0.16 0.09 -0.04 2.56 2.51 2k49A4 MET 40 HE3 -0.15 -0.02 -0.14 -0.04 2.10 1.75 2k49A4 ASN 41 H -0.19 0.59 -0.18 -0.55 8.53 8.20 2k49A4 ASN 41 HA -0.13 0.00 0.46 -0.75 4.76 4.34 2k49A4 ASN 41 HB2 -0.08 0.03 0.11 -0.04 2.88 2.90 2k49A4 ASN 41 HB3 -0.08 0.08 0.18 -0.04 2.79 2.93 2k49A4 ASN 41 HD21 -0.05 0.01 0.02 -0.04 7.03 6.97 2k49A4 ASN 41 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.65 2k49A4 GLY 42 H -0.21 0.51 -0.32 -0.55 8.43 7.86 2k49A4 GLY 42 HA2 -0.00 -0.04 0.53 -0.51 4.01 3.98 2k49A4 GLY 42 HA3 -0.03 0.11 0.34 -0.51 4.01 3.91 2k49A4 ILE 43 H -0.48 0.35 -0.22 -0.55 8.25 7.35 2k49A4 ILE 43 HA -0.33 0.02 0.42 -0.75 4.18 3.54 2k49A4 ILE 43 HB -0.51 0.16 0.20 -0.04 1.89 1.69 2k49A4 ILE 43 HG12 -1.13 -0.03 -0.06 -0.04 1.49 0.23 2k49A4 ILE 43 HG13 -1.32 0.17 0.05 -0.04 1.21 0.06 2k49A4 ILE 43 HG23 -1.05 0.00 -0.14 -0.04 0.93 -0.29 2k49A4 ILE 43 HD13 -0.64 -0.03 -0.09 -0.04 0.88 0.08 2k49A4 GLU 44 H -0.23 0.58 0.00 -0.55 8.60 8.41 2k49A4 GLU 44 HA -0.11 0.08 0.45 -0.75 4.29 3.95 2k49A4 GLU 44 HB2 -0.09 0.13 0.16 -0.04 2.09 2.24 2k49A4 GLU 44 HB3 -0.07 -0.04 0.05 -0.04 1.99 1.89 2k49A4 GLU 44 HG2 -0.17 0.23 0.06 -0.04 2.34 2.41 2k49A4 GLU 44 HG3 -0.10 -0.08 0.00 -0.04 2.34 2.12 2k49A4 SER 45 H -0.08 0.53 -0.30 -0.55 8.46 8.07 2k49A4 SER 45 HA -0.03 -0.04 0.43 -0.75 4.49 4.10 2k49A4 SER 45 HB2 -0.00 0.23 0.17 -0.04 3.95 4.32 2k49A4 SER 45 HB3 -0.01 -0.14 0.05 -0.04 3.93 3.79 2k49A4 VAL 46 H -0.02 0.49 -0.22 -0.55 8.24 7.94 2k49A4 VAL 46 HA 0.04 -0.06 0.37 -0.75 4.13 3.73 2k49A4 VAL 46 HB 0.06 0.28 0.18 -0.04 2.12 2.60 2k49A4 VAL 46 HG13 0.25 -0.01 -0.12 -0.04 0.97 1.05 2k49A4 VAL 46 HG23 0.19 0.06 -0.03 -0.04 0.95 1.12 2k49A4 GLN 47 H -0.00 0.42 -0.21 -0.55 8.47 8.13 2k49A4 GLN 47 HA 0.07 0.14 0.32 -0.75 4.36 4.14 2k49A4 GLN 47 HB2 -0.01 0.07 0.17 -0.04 2.15 2.34 2k49A4 GLN 47 HB3 0.02 -0.06 0.09 -0.04 2.02 2.03 2k49A4 GLN 47 HG2 0.05 0.23 0.06 -0.04 2.40 2.70 2k49A4 GLN 47 HG3 -0.05 0.15 0.11 -0.04 2.39 2.57 2k49A4 GLN 47 HE21 0.00 0.44 -0.29 -0.04 6.97 7.09 2k49A4 GLN 47 HE22 -0.03 -0.23 -0.18 -0.04 7.69 7.21 2k49A4 THR 48 H -0.00 0.39 -0.15 -0.55 8.28 7.97 2k49A4 THR 48 HA 0.01 0.03 0.46 -0.75 4.39 4.13 2k49A4 THR 48 HB -0.02 0.06 0.15 -0.04 4.32 4.47 2k49A4 THR 48 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 2k49A4 ASN 49 H -0.01 0.62 -0.12 -0.55 8.53 8.48 2k49A4 ASN 49 HA -0.04 -0.05 0.43 -0.75 4.76 4.36 2k49A4 ASN 49 HB2 -0.07 0.06 0.05 -0.04 2.88 2.89 2k49A4 ASN 49 HB3 -0.19 -0.06 0.01 -0.04 2.79 2.51 2k49A4 ASN 49 HD21 -0.04 -0.05 -0.32 -0.04 7.03 6.58 2k49A4 ASN 49 HD22 -0.03 -0.28 -0.20 -0.04 7.74 7.18 2k49A4 SER 50 H 0.05 0.41 -0.41 -0.55 8.46 7.96 2k49A4 SER 50 HA 0.27 -0.09 0.20 -0.75 4.49 4.13 2k49A4 SER 50 HB2 0.12 0.03 -0.01 -0.04 3.95 4.05 2k49A4 SER 50 HB3 0.08 0.20 0.07 -0.04 3.93 4.23 2k49A4 PRO 51 HA 0.06 0.07 0.47 -0.51 4.44 4.52 2k49A4 PRO 51 HB2 0.03 -0.08 0.11 -0.04 2.28 2.30 2k49A4 PRO 51 HB3 0.03 0.01 0.07 -0.04 2.02 2.10 2k49A4 PRO 51 HG2 0.03 0.00 -0.07 -0.04 2.03 1.95 2k49A4 PRO 51 HG3 0.03 -0.02 0.03 -0.04 2.03 2.03 2k49A4 PRO 51 HD2 0.05 0.31 -0.51 -0.04 3.68 3.48 2k49A4 PRO 51 HD3 0.05 0.20 0.02 -0.04 3.65 3.88 2k49A4 ILE 52 H 0.13 0.72 -0.51 -0.55 8.25 8.03 2k49A4 ILE 52 HA 0.05 0.07 0.87 -0.75 4.18 4.42 2k49A4 ILE 52 HB 0.01 0.10 0.19 -0.04 1.89 2.14 2k49A4 ILE 52 HG12 0.02 -0.04 -0.13 -0.04 1.49 1.30 2k49A4 ILE 52 HG13 0.03 0.14 -0.12 -0.04 1.21 1.22 2k49A4 ILE 52 HG23 0.01 -0.08 -0.08 -0.04 0.93 0.75 2k49A4 ILE 52 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.76 2k49A4 GLU 53 H 0.07 0.23 0.15 -0.55 8.60 8.50 2k49A4 GLU 53 HA 0.20 0.12 0.40 -0.75 4.29 4.26 2k49A4 GLU 53 HB2 0.02 0.05 0.13 -0.04 2.09 2.25 2k49A4 GLU 53 HB3 0.04 -0.04 0.12 -0.04 1.99 2.07 2k49A4 GLU 53 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 2k49A4 GLU 53 HG3 0.04 0.04 -0.11 -0.04 2.34 2.27 2k49A4 ALA 54 H 0.05 0.07 -0.19 -0.55 8.40 7.79 2k49A4 ALA 54 HA 0.05 0.07 0.28 -0.75 4.34 3.99 2k49A4 ALA 54 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 2k49A4 ARG 55 H 0.02 0.35 -0.67 -0.55 8.46 7.61 2k49A4 ARG 55 HA -0.07 0.07 0.68 -0.75 4.34 4.26 2k49A4 ARG 55 HB2 -0.28 0.24 0.09 -0.04 1.90 1.92 2k49A4 ARG 55 HB3 -0.19 0.10 0.19 -0.04 1.80 1.85 2k49A4 ARG 55 HG2 -0.05 -0.14 -0.06 -0.04 1.67 1.38 2k49A4 ARG 55 HG3 -0.09 -0.02 0.07 -0.04 1.67 1.59 2k49A4 ARG 55 HD2 -0.11 0.07 -0.13 -0.04 3.22 3.00 2k49A4 ARG 55 HD3 -0.13 0.00 -0.22 -0.04 3.22 2.83 2k49A4 TYR 56 H 0.13 0.38 -0.12 -0.55 8.29 8.12 2k49A4 TYR 56 HA 0.12 0.20 0.81 -0.75 4.56 4.95 2k49A4 TYR 56 HB2 -0.03 0.07 0.25 -0.04 3.06 3.31 2k49A4 TYR 56 HB3 -0.06 -0.11 0.02 -0.04 2.98 2.79 2k49A4 TYR 56 HD2 0.06 -0.01 -0.09 -0.04 7.15 7.06 2k49A4 TYR 56 HE2 0.09 0.09 -0.13 -0.04 6.85 6.87 2k49A4 ALA 57 H 0.13 0.62 0.22 -0.55 8.40 8.82 2k49A4 ALA 57 HA 0.08 0.13 0.79 -0.75 4.34 4.58 2k49A4 ALA 57 HB3 0.06 -0.00 0.03 -0.04 1.41 1.45 2k49A4 LYS 58 H 0.05 0.24 0.16 -0.55 8.42 8.32 2k49A4 LYS 58 HA 0.06 0.07 0.99 -0.75 4.32 4.69 2k49A4 LYS 58 HB2 0.04 0.04 -0.06 -0.04 1.87 1.85 2k49A4 LYS 58 HB3 0.13 -0.05 -0.09 -0.04 1.79 1.74 2k49A4 LYS 58 HG2 0.01 -0.02 0.16 -0.04 1.46 1.56 2k49A4 LYS 58 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 2k49A4 LYS 58 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 2k49A4 LYS 58 HD3 0.07 0.03 0.01 -0.04 1.68 1.75 2k49A4 LYS 58 HE2 0.01 -0.06 0.10 -0.04 2.99 2.99 2k49A4 LYS 58 HE3 -0.02 -0.09 0.03 -0.04 2.99 2.87 2k49A4 GLU 59 H -0.25 0.48 0.36 -0.55 8.60 8.64 2k49A4 GLU 59 HA -0.07 0.17 0.81 -0.75 4.29 4.45 2k49A4 GLU 59 HB2 -0.30 -0.01 -0.05 -0.04 2.09 1.70 2k49A4 GLU 59 HB3 -0.10 -0.08 0.12 -0.04 1.99 1.89 2k49A4 GLU 59 HG2 -0.04 0.07 -0.10 -0.04 2.34 2.22 2k49A4 GLU 59 HG3 -0.08 -0.03 -0.52 -0.04 2.34 1.68 2k49A4 VAL 60 H -0.05 0.21 0.13 -0.55 8.24 7.97 2k49A4 VAL 60 HA 0.05 0.18 0.87 -0.75 4.13 4.48 2k49A4 VAL 60 HB 0.02 0.01 0.06 -0.04 2.12 2.17 2k49A4 VAL 60 HG13 0.06 0.05 -0.21 -0.04 0.97 0.83 2k49A4 VAL 60 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.73 2k49A4 ALA 61 H 0.25 0.73 0.20 -0.55 8.40 9.04 2k49A4 ALA 61 HA 0.21 0.09 0.44 -0.75 4.34 4.33 2k49A4 ALA 61 HB3 0.13 0.01 0.10 -0.04 1.41 1.60 2k49A4 LYS 62 H 0.06 0.16 0.17 -0.55 8.42 8.26 2k49A4 LYS 62 HA 0.03 0.13 0.33 -0.75 4.32 4.06 2k49A4 LYS 62 HB2 0.02 0.05 0.07 -0.04 1.87 1.97 2k49A4 LYS 62 HB3 0.03 0.03 0.15 -0.04 1.79 1.96 2k49A4 LYS 62 HG2 0.02 -0.07 0.12 -0.04 1.46 1.49 2k49A4 LYS 62 HG3 0.01 0.04 -0.07 -0.04 1.46 1.41 2k49A4 LYS 62 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 2k49A4 LYS 62 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2k49A4 LYS 62 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2k49A4 LYS 62 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 2k49A4 ASN 63 H 0.03 0.01 -0.36 -0.55 8.53 7.66 2k49A4 ASN 63 HA 0.02 0.16 0.56 -0.75 4.76 4.74 2k49A4 ASN 63 HB2 0.01 -0.01 -0.07 -0.04 2.88 2.76 2k49A4 ASN 63 HB3 0.01 0.05 0.11 -0.04 2.79 2.92 2k49A4 ASN 63 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 2k49A4 ASN 63 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 2k49A4 ASP 64 H 0.04 0.38 -0.73 -0.55 8.40 7.54 2k49A4 ASP 64 HA 0.05 0.02 0.24 -0.75 4.63 4.19 2k49A4 ASP 64 HB2 0.02 -0.01 -0.11 -0.04 2.71 2.57 2k49A4 ASP 64 HB3 0.03 0.18 0.20 -0.04 2.70 3.07 2k49A4 LYS 65 H 0.09 0.11 -0.04 -0.55 8.42 8.02 2k49A4 LYS 65 HA 0.09 0.36 0.58 -0.75 4.32 4.59 2k49A4 LYS 65 HB2 0.07 -0.21 0.04 -0.04 1.87 1.72 2k49A4 LYS 65 HB3 0.08 0.02 -0.03 -0.04 1.79 1.82 2k49A4 LYS 65 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 2k49A4 LYS 65 HG3 0.04 0.25 0.07 -0.04 1.46 1.77 2k49A4 LYS 65 HD2 0.03 -0.20 -1.08 -0.04 1.69 0.40 2k49A4 LYS 65 HD3 0.00 -0.14 -0.21 -0.04 1.68 1.30 2k49A4 LYS 65 HE2 0.01 -0.08 -0.07 -0.04 2.99 2.81 2k49A4 LYS 65 HE3 0.00 -0.08 -0.07 -0.04 2.99 2.81 2k49A4 PRO 66 HA 0.11 0.18 0.62 -0.51 4.44 4.84 2k49A4 PRO 66 HB2 0.10 0.01 -0.07 -0.04 2.28 2.27 2k49A4 PRO 66 HB3 0.07 0.01 -0.02 -0.04 2.02 2.04 2k49A4 PRO 66 HG2 0.14 0.03 -0.37 -0.04 2.03 1.79 2k49A4 PRO 66 HG3 0.07 -0.12 -0.26 -0.04 2.03 1.69 2k49A4 PRO 66 HD2 0.12 0.37 -0.10 -0.04 3.68 4.03 2k49A4 PRO 66 HD3 0.08 0.14 -0.06 -0.04 3.65 3.76 2k49A4 TYR 67 H 0.02 0.58 0.43 -0.55 8.29 8.78 2k49A4 TYR 67 HA 0.47 0.12 0.72 -0.75 4.56 5.12 2k49A4 TYR 67 HB2 -0.01 0.04 0.01 -0.04 3.06 3.05 2k49A4 TYR 67 HB3 0.05 -0.07 -0.22 -0.04 2.98 2.70 2k49A4 TYR 67 HD2 -0.02 0.12 -0.08 -0.04 7.15 7.13 2k49A4 TYR 67 HE2 -0.01 -0.07 -0.13 -0.04 6.85 6.60 2k49A4 PHE 68 H 0.13 0.23 0.19 -0.55 8.34 8.33 2k49A4 PHE 68 HA -0.05 0.16 0.99 -0.75 4.62 4.96 2k49A4 PHE 68 HB2 0.13 0.09 -0.23 -0.04 3.15 3.10 2k49A4 PHE 68 HB3 0.06 -0.01 -0.26 -0.04 3.06 2.81 2k49A4 PHE 68 HD2 0.23 0.01 -0.23 -0.04 7.28 7.26 2k49A4 PHE 68 HE2 0.20 0.00 -0.08 -0.04 7.38 7.46 2k49A4 PHE 68 HZ 0.13 0.06 -0.32 -0.04 7.32 7.15 2k49A4 ASN 69 H 0.15 0.80 0.30 -0.55 8.53 9.23 2k49A4 ASN 69 HA 0.05 0.10 1.08 -0.75 4.76 5.24 2k49A4 ASN 69 HB2 0.07 0.03 0.14 -0.04 2.88 3.07 2k49A4 ASN 69 HB3 0.06 0.03 0.12 -0.04 2.79 2.96 2k49A4 ASN 69 HD21 0.10 -0.04 -0.10 -0.04 7.03 6.95 2k49A4 ASN 69 HD22 -0.03 0.16 0.03 -0.04 7.74 7.85 2k49A4 LEU 70 H 0.05 0.72 0.30 -0.55 8.37 8.90 2k49A4 LEU 70 HA -0.06 0.39 1.04 -0.75 4.35 4.96 2k49A4 LEU 70 HB2 0.09 -0.01 -0.12 -0.04 1.64 1.56 2k49A4 LEU 70 HB3 0.05 -0.15 0.12 -0.04 1.64 1.61 2k49A4 LEU 70 HG -0.07 -0.02 -0.29 -0.04 1.64 1.22 2k49A4 LEU 70 HD13 -0.61 0.04 -0.16 -0.04 0.93 0.16 2k49A4 LEU 70 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 2k49A4 LYS 71 H -0.07 0.79 0.34 -0.55 8.42 8.93 2k49A4 LYS 71 HA 0.00 0.31 0.94 -0.75 4.32 4.82 2k49A4 LYS 71 HB2 -0.03 0.12 0.13 -0.04 1.87 2.05 2k49A4 LYS 71 HB3 -0.01 -0.16 0.01 -0.04 1.79 1.59 2k49A4 LYS 71 HG2 0.04 -0.10 -0.40 -0.04 1.46 0.96 2k49A4 LYS 71 HG3 0.03 0.05 -0.19 -0.04 1.46 1.30 2k49A4 LYS 71 HD2 0.09 0.10 -0.07 -0.04 1.69 1.76 2k49A4 LYS 71 HD3 0.10 -0.03 -0.20 -0.04 1.68 1.51 2k49A4 LYS 71 HE2 0.05 -0.06 -0.14 -0.04 2.99 2.80 2k49A4 LYS 71 HE3 0.05 -0.00 -0.09 -0.04 2.99 2.91 2k49A4 ALA 72 H -0.01 0.37 0.33 -0.55 8.40 8.55 2k49A4 ALA 72 HA -0.05 0.25 0.68 -0.75 4.34 4.48 2k49A4 ALA 72 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 2k49A4 ALA 73 H -0.05 0.17 0.13 -0.55 8.40 8.11 2k49A4 ALA 73 HA -0.15 0.14 0.30 -0.75 4.34 3.88 2k49A4 ALA 73 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 2k49A4 ASN 74 H -0.03 0.02 -0.26 -0.55 8.53 7.72 2k49A4 ASN 74 HA 0.07 0.15 0.45 -0.75 4.76 4.67 2k49A4 ASN 74 HB2 0.02 -0.03 0.02 -0.04 2.88 2.85 2k49A4 ASN 74 HB3 0.03 -0.03 -0.09 -0.04 2.79 2.66 2k49A4 ASN 74 HD21 0.03 0.00 0.01 -0.04 7.03 7.04 2k49A4 ASN 74 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.71 2k49A4 HIS 75 H -0.15 0.42 -0.78 -0.55 8.41 7.35 2k49A4 HIS 75 HA 0.01 0.10 0.26 -0.75 4.63 4.23 2k49A4 HIS 75 HB2 0.01 0.18 0.14 -0.04 3.26 3.55 2k49A4 HIS 75 HB3 0.01 -0.06 0.13 -0.04 3.20 3.24 2k49A4 HIS 75 HD2 0.01 -0.02 -0.19 -0.04 6.97 6.71 2k49A4 HIS 75 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 2k49A4 GLN 76 H 0.02 0.08 0.08 -0.55 8.47 8.10 2k49A4 GLN 76 HA 0.04 0.22 0.82 -0.75 4.36 4.69 2k49A4 GLN 76 HB2 0.03 0.05 -0.06 -0.04 2.15 2.13 2k49A4 GLN 76 HB3 0.04 0.11 -0.31 -0.04 2.02 1.82 2k49A4 GLN 76 HG2 0.02 -0.19 0.01 -0.04 2.40 2.20 2k49A4 GLN 76 HG3 0.05 0.05 -0.23 -0.04 2.39 2.22 2k49A4 GLN 76 HE21 0.05 0.00 -0.07 -0.04 6.97 6.91 2k49A4 GLN 76 HE22 0.07 0.05 -0.12 -0.04 7.69 7.65 2k49A4 ILE 77 H 0.03 0.18 0.08 -0.55 8.25 7.98 2k49A4 ILE 77 HA 0.03 0.17 0.47 -0.75 4.18 4.10 2k49A4 ILE 77 HB 0.01 -0.02 0.18 -0.04 1.89 2.01 2k49A4 ILE 77 HG12 0.03 -0.03 0.04 -0.04 1.49 1.49 2k49A4 ILE 77 HG13 0.03 0.01 0.01 -0.04 1.21 1.21 2k49A4 ILE 77 HG23 0.02 0.01 -0.15 -0.04 0.93 0.78 2k49A4 ILE 77 HD13 0.04 0.01 -0.12 -0.04 0.88 0.78 2k49A4 ILE 78 H 0.05 0.59 0.54 -0.55 8.25 8.89 2k49A4 ILE 78 HA 0.22 0.10 0.82 -0.75 4.18 4.57 2k49A4 ILE 78 HB 0.21 -0.04 0.10 -0.04 1.89 2.12 2k49A4 ILE 78 HG12 0.05 0.16 -0.04 -0.04 1.49 1.61 2k49A4 ILE 78 HG13 0.10 -0.00 -0.24 -0.04 1.21 1.03 2k49A4 ILE 78 HG23 0.11 0.00 -0.03 -0.04 0.93 0.97 2k49A4 ILE 78 HD13 0.05 0.03 -0.17 -0.04 0.88 0.75 2k49A4 GLY 79 H 0.05 0.41 0.24 -0.55 8.43 8.59 2k49A4 GLY 79 HA2 -0.03 0.11 0.58 -0.51 4.01 4.15 2k49A4 GLY 79 HA3 0.04 0.03 0.23 -0.51 4.01 3.80 2k49A4 THR 80 H -0.07 0.52 0.06 -0.55 8.28 8.24 2k49A4 THR 80 HA -0.01 0.09 1.01 -0.75 4.39 4.71 2k49A4 THR 80 HB -0.07 0.11 0.15 -0.04 4.32 4.46 2k49A4 THR 80 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.13 2k49A4 SER 81 H -0.18 0.54 0.34 -0.55 8.46 8.61 2k49A4 SER 81 HA -0.23 0.03 0.75 -0.75 4.49 4.29 2k49A4 SER 81 HB2 -0.29 0.13 0.29 -0.04 3.95 4.04 2k49A4 SER 81 HB3 -1.21 -0.01 0.22 -0.04 3.93 2.89 2k49A4 GLN 82 H -0.30 0.24 0.16 -0.55 8.47 8.02 2k49A4 GLN 82 HA -0.31 0.08 0.54 -0.75 4.36 3.92 2k49A4 GLN 82 HB2 -0.37 0.05 0.01 -0.04 2.15 1.80 2k49A4 GLN 82 HB3 -0.25 -0.03 0.07 -0.04 2.02 1.77 2k49A4 GLN 82 HG2 -0.17 -0.00 -0.04 -0.04 2.40 2.15 2k49A4 GLN 82 HG3 -0.18 -0.00 -0.08 -0.04 2.39 2.09 2k49A4 GLN 82 HE21 -0.12 0.36 0.01 -0.04 6.97 7.19 2k49A4 GLN 82 HE22 -0.08 -0.13 0.04 -0.04 7.69 7.48 2k49A4 MET 83 H -0.29 0.08 0.09 -0.55 8.47 7.80 2k49A4 MET 83 HA -0.16 0.05 0.35 -0.75 4.52 4.00 2k49A4 MET 83 HB2 -0.06 0.08 -0.02 -0.04 2.15 2.11 2k49A4 MET 83 HB3 -0.21 -0.04 0.07 -0.04 2.03 1.81 2k49A4 MET 83 HG2 -0.10 0.03 0.05 -0.04 2.63 2.57 2k49A4 MET 83 HG3 -0.09 -0.00 0.01 -0.04 2.56 2.43 2k49A4 MET 83 HE3 -0.19 0.01 0.03 -0.04 2.10 1.92 2k49A4 TYR 84 H 0.12 0.22 0.02 -0.55 8.29 8.09 2k49A4 TYR 84 HA 0.03 0.11 0.65 -0.75 4.56 4.59 2k49A4 TYR 84 HB2 0.09 0.32 0.06 -0.04 3.06 3.49 2k49A4 TYR 84 HB3 0.05 -0.26 0.07 -0.04 2.98 2.81 2k49A4 TYR 84 HD2 0.11 0.06 0.12 -0.04 7.15 7.41 2k49A4 TYR 84 HE2 0.09 -0.09 0.07 -0.04 6.85 6.88 2k49A4 SER 85 H 0.18 0.03 0.14 -0.55 8.46 8.27 2k49A4 SER 85 HA 0.07 0.21 0.65 -0.75 4.49 4.65 2k49A4 SER 85 HB2 0.04 0.04 0.06 -0.04 3.95 4.06 2k49A4 SER 85 HB3 0.05 0.05 0.12 -0.04 3.93 4.12 2k49A4 SER 86 H 0.07 -0.01 0.17 -0.55 8.46 8.14 2k49A4 SER 86 HA 0.05 0.36 0.91 -0.75 4.49 5.05 2k49A4 SER 86 HB2 0.02 -0.12 0.10 -0.04 3.95 3.90 2k49A4 SER 86 HB3 0.02 -0.05 0.20 -0.04 3.93 4.05 2k49A4 THR 87 H 0.02 0.23 0.16 -0.55 8.28 8.14 2k49A4 THR 87 HA 0.01 0.16 0.41 -0.75 4.39 4.21 2k49A4 THR 87 HB -0.02 0.06 0.02 -0.04 4.32 4.34 2k49A4 THR 87 HG23 0.01 0.03 0.05 -0.04 1.22 1.28 2k49A4 ALA 88 H -0.02 0.09 -0.13 -0.55 8.40 7.80 2k49A4 ALA 88 HA -0.06 0.12 0.42 -0.75 4.34 4.07 2k49A4 ALA 88 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2k49A4 ALA 89 H -0.03 0.06 -0.24 -0.55 8.40 7.64 2k49A4 ALA 89 HA -0.09 0.08 0.45 -0.75 4.34 4.03 2k49A4 ALA 89 HB3 0.06 0.05 0.14 -0.04 1.41 1.62 2k49A4 ARG 90 H -0.15 0.30 -0.25 -0.55 8.46 7.80 2k49A4 ARG 90 HA -0.86 0.07 0.51 -0.75 4.34 3.30 2k49A4 ARG 90 HB2 0.05 0.22 -0.00 -0.04 1.90 2.12 2k49A4 ARG 90 HB3 -0.05 0.09 0.13 -0.04 1.80 1.93 2k49A4 ARG 90 HG2 -0.01 -0.02 -0.33 -0.04 1.67 1.26 2k49A4 ARG 90 HG3 0.39 -0.08 -0.17 -0.04 1.67 1.76 2k49A4 ARG 90 HD2 0.13 0.05 -0.28 -0.04 3.22 3.07 2k49A4 ARG 90 HD3 0.15 -0.05 -0.47 -0.04 3.22 2.81 2k49A4 ASP 91 H -0.15 0.64 0.00 -0.55 8.40 8.35 2k49A4 ASP 91 HA -0.23 0.03 0.42 -0.75 4.63 4.11 2k49A4 ASP 91 HB2 -0.11 0.01 0.11 -0.04 2.71 2.68 2k49A4 ASP 91 HB3 -0.11 0.09 0.14 -0.04 2.70 2.78 2k49A4 ASN 92 H -0.17 0.46 -0.33 -0.55 8.53 7.94 2k49A4 ASN 92 HA -0.11 0.02 0.47 -0.75 4.76 4.38 2k49A4 ASN 92 HB2 -0.08 0.01 0.11 -0.04 2.88 2.88 2k49A4 ASN 92 HB3 -0.13 0.19 0.18 -0.04 2.79 3.00 2k49A4 ASN 92 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.97 2k49A4 ASN 92 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.62 2k49A4 GLY 93 H -0.28 0.49 -0.13 -0.55 8.43 7.97 2k49A4 GLY 93 HA2 0.10 -0.03 0.47 -0.51 4.01 4.04 2k49A4 GLY 93 HA3 0.21 0.09 0.36 -0.51 4.01 4.17 2k49A4 ILE 94 H -0.44 0.53 -0.17 -0.55 8.25 7.62 2k49A4 ILE 94 HA -0.80 0.02 0.32 -0.75 4.18 2.98 2k49A4 ILE 94 HB -0.45 0.09 0.16 -0.04 1.89 1.65 2k49A4 ILE 94 HG12 -1.47 -0.03 -0.06 -0.04 1.49 -0.11 2k49A4 ILE 94 HG13 -0.89 0.24 0.02 -0.04 1.21 0.54 2k49A4 ILE 94 HG23 -0.79 0.00 -0.11 -0.04 0.93 -0.01 2k49A4 ILE 94 HD13 -0.33 -0.02 -0.08 -0.04 0.88 0.41 2k49A4 LYS 95 H -0.24 0.54 -0.06 -0.55 8.42 8.11 2k49A4 LYS 95 HA -0.17 0.05 0.33 -0.75 4.32 3.78 2k49A4 LYS 95 HB2 -0.09 -0.03 0.06 -0.04 1.87 1.77 2k49A4 LYS 95 HB3 -0.14 0.00 0.12 -0.04 1.79 1.73 2k49A4 LYS 95 HG2 -0.12 0.14 0.25 -0.04 1.46 1.69 2k49A4 LYS 95 HG3 -0.08 -0.00 -0.05 -0.04 1.46 1.28 2k49A4 LYS 95 HD2 -0.09 -0.00 -0.04 -0.04 1.69 1.51 2k49A4 LYS 95 HD3 -0.07 -0.07 0.01 -0.04 1.68 1.51 2k49A4 LYS 95 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 2k49A4 LYS 95 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.84 2k49A4 SER 96 H -0.09 0.44 -0.36 -0.55 8.46 7.90 2k49A4 SER 96 HA -0.04 0.05 0.49 -0.75 4.49 4.24 2k49A4 SER 96 HB2 -0.03 -0.11 0.05 -0.04 3.95 3.83 2k49A4 SER 96 HB3 -0.03 0.05 0.12 -0.04 3.93 4.04 2k49A4 VAL 97 H 0.02 0.59 -0.02 -0.55 8.24 8.28 2k49A4 VAL 97 HA 0.05 -0.04 0.44 -0.75 4.13 3.83 2k49A4 VAL 97 HB 0.21 -0.07 0.03 -0.04 2.12 2.25 2k49A4 VAL 97 HG13 0.24 0.11 0.05 -0.04 0.97 1.32 2k49A4 VAL 97 HG23 0.27 -0.00 -0.12 -0.04 0.95 1.05 2k49A4 MET 98 H -0.07 0.58 -0.17 -0.55 8.47 8.27 2k49A4 MET 98 HA 0.10 0.09 0.46 -0.75 4.52 4.41 2k49A4 MET 98 HB2 -0.10 0.02 0.09 -0.04 2.15 2.12 2k49A4 MET 98 HB3 -0.04 -0.03 -0.03 -0.04 2.03 1.89 2k49A4 MET 98 HG2 -0.14 0.28 0.07 -0.04 2.63 2.79 2k49A4 MET 98 HG3 -0.46 0.20 0.02 -0.04 2.56 2.28 2k49A4 MET 98 HE3 -0.06 0.00 -0.03 -0.04 2.10 1.98 2k49A4 GLU 99 H -0.02 0.29 -0.41 -0.55 8.60 7.91 2k49A4 GLU 99 HA 0.01 0.04 0.52 -0.75 4.29 4.11 2k49A4 GLU 99 HB2 -0.02 0.10 0.25 -0.04 2.09 2.38 2k49A4 GLU 99 HB3 -0.00 0.12 -0.02 -0.04 1.99 2.05 2k49A4 GLU 99 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.28 2k49A4 GLU 99 HG3 -0.02 -0.11 0.03 -0.04 2.34 2.21 2k49A4 ASN 100 H 0.01 0.45 -0.02 -0.55 8.53 8.42 2k49A4 ASN 100 HA 0.02 0.20 0.49 -0.75 4.76 4.72 2k49A4 ASN 100 HB2 -0.07 -0.02 -0.07 -0.04 2.88 2.68 2k49A4 ASN 100 HB3 -0.07 -0.12 -0.19 -0.04 2.79 2.37 2k49A4 ASN 100 HD21 -0.09 -0.11 -0.03 -0.04 7.03 6.75 2k49A4 ASN 100 HD22 -0.04 -0.14 0.09 -0.04 7.74 7.60 2k49A4 GLY 101 H 0.06 0.52 -0.06 -0.55 8.43 8.40 2k49A4 GLY 101 HA2 0.18 -0.05 0.18 -0.51 4.01 3.81 2k49A4 GLY 101 HA3 0.17 0.12 0.24 -0.51 4.01 4.03 2k49A4 LYS 102 H 0.09 0.11 -0.96 -0.55 8.42 7.10 2k49A4 LYS 102 HA 0.08 0.08 0.53 -0.75 4.32 4.25 2k49A4 LYS 102 HB2 0.06 0.04 -0.05 -0.04 1.87 1.87 2k49A4 LYS 102 HB3 0.05 -0.08 0.05 -0.04 1.79 1.76 2k49A4 LYS 102 HG2 0.06 0.04 -0.05 -0.04 1.46 1.47 2k49A4 LYS 102 HG3 0.06 0.08 -0.18 -0.04 1.46 1.39 2k49A4 LYS 102 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 2k49A4 LYS 102 HD3 0.03 -0.10 0.00 -0.04 1.68 1.58 2k49A4 LYS 102 HE2 0.03 0.33 0.08 -0.04 2.99 3.40 2k49A4 LYS 102 HE3 0.02 -0.14 0.00 -0.04 2.99 2.83 2k49A4 THR 103 H 0.13 0.39 -0.16 -0.55 8.28 8.09 2k49A4 THR 103 HA 0.08 0.02 0.34 -0.75 4.39 4.07 2k49A4 THR 103 HB 0.09 0.14 0.16 -0.04 4.32 4.68 2k49A4 THR 103 HG23 0.18 0.17 -0.05 -0.04 1.22 1.47 2k49A4 THR 104 H 0.07 0.11 0.17 -0.55 8.28 8.08 2k49A4 THR 104 HA 0.02 0.23 0.73 -0.75 4.39 4.62 2k49A4 THR 104 HB -0.01 -0.04 0.16 -0.04 4.32 4.39 2k49A4 THR 104 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.18 2k49A4 THR 105 H 0.14 0.08 -0.13 -0.55 8.28 7.83 2k49A4 THR 105 HA 0.09 0.02 0.49 -0.75 4.39 4.23 2k49A4 THR 105 HB 0.24 0.16 0.33 -0.04 4.32 5.01 2k49A4 THR 105 HG23 0.11 -0.02 -0.06 -0.04 1.22 1.21 2k49A4 ILE 106 H 0.07 0.22 0.30 -0.55 8.25 8.29 2k49A4 ILE 106 HA 0.23 0.18 1.06 -0.75 4.18 4.90 2k49A4 ILE 106 HB 0.01 -0.02 0.12 -0.04 1.89 1.95 2k49A4 ILE 106 HG12 0.02 0.01 -0.21 -0.04 1.49 1.27 2k49A4 ILE 106 HG13 0.04 0.14 -0.61 -0.04 1.21 0.74 2k49A4 ILE 106 HG23 0.01 -0.03 -0.19 -0.04 0.93 0.68 2k49A4 ILE 106 HD13 -0.19 -0.02 -0.06 -0.04 0.88 0.57 2k49A4 LYS 107 H 0.20 0.74 0.34 -0.55 8.42 9.14 2k49A4 LYS 107 HA 0.03 0.11 0.90 -0.75 4.32 4.60 2k49A4 LYS 107 HB2 0.13 -0.04 0.18 -0.04 1.87 2.11 2k49A4 LYS 107 HB3 0.01 0.02 0.00 -0.04 1.79 1.78 2k49A4 LYS 107 HG2 -0.10 0.02 -0.06 -0.04 1.46 1.28 2k49A4 LYS 107 HG3 0.01 -0.00 -0.11 -0.04 1.46 1.32 2k49A4 LYS 107 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 2k49A4 LYS 107 HD3 -0.14 0.00 -0.05 -0.04 1.68 1.45 2k49A4 LYS 107 HE2 -1.32 0.00 -0.12 -0.04 2.99 1.51 2k49A4 LYS 107 HE3 -0.83 0.01 -0.08 -0.04 2.99 2.06 2k49A4 ASP 108 H 0.02 0.22 0.19 -0.55 8.40 8.28 2k49A4 ASP 108 HA 0.06 0.14 0.98 -0.75 4.63 5.05 2k49A4 ASP 108 HB2 0.02 0.09 0.03 -0.04 2.71 2.80 2k49A4 ASP 108 HB3 0.02 0.04 0.18 -0.04 2.70 2.90 2k49A4 LEU 109 H 0.07 0.55 0.29 -0.55 8.37 8.73 2k49A4 LEU 109 HA 0.05 0.17 0.84 -0.75 4.35 4.66 2k49A4 LEU 109 HB2 0.04 0.11 0.21 -0.04 1.64 1.96 2k49A4 LEU 109 HB3 0.03 -0.01 0.18 -0.04 1.64 1.79 2k49A4 LEU 109 HG 0.04 0.00 -0.20 -0.04 1.64 1.44 2k49A4 LEU 109 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.80 2k49A4 LEU 109 HD23 -0.05 0.03 -0.14 -0.04 0.89 0.68 2k49A4 THR 110 H 0.07 -0.02 -0.11 -0.55 8.28 7.68 2k49A4 THR 110 HA 0.03 0.24 0.70 -0.75 4.39 4.60 2k49A4 THR 110 HB 0.19 0.07 -0.03 -0.04 4.32 4.51 2k49A4 THR 110 HG23 0.25 -0.01 -0.22 -0.04 1.22 1.19 2k49A4 LEU 111 H 0.06 -0.04 -0.00 -0.55 8.37 7.84 2k49A4 LEU 111 HA 0.04 0.13 0.50 -0.75 4.35 4.26 2k49A4 LEU 111 HB2 0.03 -0.01 0.03 -0.04 1.64 1.66 2k49A4 LEU 111 HB3 0.03 0.05 0.02 -0.04 1.64 1.69 2k49A4 LEU 111 HG 0.04 -0.11 0.01 -0.04 1.64 1.54 2k49A4 LEU 111 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2k49A4 LEU 111 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 2k49A4 GLU 112 H 0.05 -0.07 -0.43 -0.55 8.60 7.60 2k49A4 GLU 112 HA 0.07 0.07 0.34 -0.75 4.29 4.01 2k49A4 GLU 112 HB2 0.19 0.04 -0.11 -0.04 2.09 2.16 2k49A4 GLU 112 HB3 0.29 0.04 -0.07 -0.04 1.99 2.21 2k49A4 GLU 112 HG2 0.08 -0.10 -0.00 -0.04 2.34 2.27 2k49A4 GLU 112 HG3 0.12 0.07 0.03 -0.04 2.34 2.51 2k49A4 HIS 113 H 0.07 0.10 0.07 -0.55 8.41 8.11 2k49A4 HIS 113 HA -0.10 0.10 0.25 -0.75 4.63 4.14 2k49A4 HIS 113 HB2 -0.02 -0.00 0.13 -0.04 3.26 3.33 2k49A4 HIS 113 HB3 -0.05 -0.00 0.23 -0.04 3.20 3.34 2k49A4 HIS 113 HD2 0.07 0.01 -0.01 -0.04 6.97 7.00 2k49A4 HIS 113 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72 2k49A4 HIS 114 H -0.32 0.57 0.21 -0.55 8.41 8.33 2k49A4 HIS 114 HA -0.10 0.01 0.38 -0.75 4.63 4.16 2k49A4 HIS 114 HB2 -0.38 0.17 -0.09 -0.04 3.26 2.92 2k49A4 HIS 114 HB3 -0.15 -0.04 -0.02 -0.04 3.20 2.95 2k49A4 HIS 114 HD2 -0.46 -0.01 -0.18 -0.04 6.97 6.27 2k49A4 HIS 114 HE1 -0.04 -0.01 0.00 -0.04 7.75 7.66 2k49A4 HIS 115 H 0.10 0.19 0.11 -0.55 8.41 8.27 2k49A4 HIS 115 HA -0.02 0.11 0.74 -0.75 4.63 4.71 2k49A4 HIS 115 HB2 -0.04 -0.04 -0.02 -0.04 3.26 3.12 2k49A4 HIS 115 HB3 -0.17 0.08 -0.03 -0.04 3.20 3.04 2k49A4 HIS 115 HD2 -0.02 -0.01 -0.27 -0.04 6.97 6.63 2k49A4 HIS 115 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.64 2k49A4 HIS 116 H 0.01 0.12 0.11 -0.55 8.41 8.11 2k49A4 HIS 116 HA -0.00 0.05 0.46 -0.75 4.63 4.38 2k49A4 HIS 116 HB2 -0.01 0.03 0.04 -0.04 3.26 3.29 2k49A4 HIS 116 HB3 0.01 0.01 0.11 -0.04 3.20 3.29 2k49A4 HIS 116 HD2 0.05 -0.01 -0.20 -0.04 6.97 6.76 2k49A4 HIS 116 HE1 0.08 0.02 0.02 -0.04 7.75 7.82 2k49A4 HIS 117 H -0.16 0.24 0.24 -0.55 8.41 8.19 2k49A4 HIS 117 HA 0.00 0.10 0.51 -0.75 4.63 4.48 2k49A4 HIS 117 HB2 -0.30 -0.10 0.09 -0.04 3.26 2.92 2k49A4 HIS 117 HB3 -0.10 0.18 -0.18 -0.04 3.20 3.06 2k49A4 HIS 117 HD2 -0.01 0.26 -0.00 -0.04 6.97 7.18 2k49A4 HIS 117 HE1 -0.04 -0.00 -0.05 -0.04 7.75 7.62 2k49A4 HIS 118 H -0.05 0.15 0.04 -0.55 8.41 8.01 2k49A4 HIS 118 HA 0.03 0.14 0.41 -0.75 4.63 4.45 2k49A4 HIS 118 HB2 0.05 0.03 0.07 -0.04 3.26 3.38 2k49A4 HIS 118 HB3 0.06 0.02 0.07 -0.04 3.20 3.31 2k49A4 HIS 118 HD2 0.07 0.02 0.04 -0.04 6.97 7.06 2k49A4 HIS 118 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74