============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 3 0.900 24.727 51.137 69.389 -99.200 -91.000 HIS 10 0.900 41.399 40.732 60.320 -99.200 -91.000 PHE 20 1.000 51.123 14.147 41.449 -99.200 -91.000 HIS 39 0.900 54.926 15.754 30.321 -99.200 -91.000 HIS 55 0.900 54.563 -3.323 38.897 -99.200 -91.000 TYR 65 0.840 47.307 -1.302 27.899 -99.200 -91.000 TYR 66 0.840 40.331 -6.312 34.185 -99.200 -91.000 TYR 95 0.840 -9.398 -6.729 3.408 -99.200 -91.000 PHE 103 1.000 -22.130 -9.546 2.174 -99.200 -91.000 TRP 105 1.040 -19.749 -6.767 8.716 -99.200 -91.000 TRP6 105 1.020 -19.571 -5.875 10.934 -99.200 -91.000 PHE 140 1.000 -27.015 -1.418 -8.093 -99.200 -91.000 HIS 154 0.900 -75.971 -12.849 -13.760 -99.200 -91.000 HIS 155 0.900 -73.024 -5.794 -14.942 -99.200 -91.000 HIS 156 0.900 -78.847 -10.434 -13.957 -99.200 -91.000 HIS 157 0.900 -84.523 -6.437 -19.040 -99.200 -91.000 HIS 158 0.900 -87.821 -7.935 -17.293 -99.200 -91.000 HIS 159 0.900 -88.105 -14.420 -23.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k27A12 MET 1 HA 0.05 -0.02 0.19 -0.75 4.52 3.98 2k27A12 MET 1 HB2 0.08 -0.04 0.10 -0.04 2.15 2.24 2k27A12 MET 1 HB3 0.07 0.01 0.03 -0.04 2.03 2.10 2k27A12 MET 1 HG2 0.03 0.00 0.03 -0.04 2.63 2.65 2k27A12 MET 1 HG3 0.03 -0.02 0.04 -0.04 2.56 2.57 2k27A12 MET 1 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2k27A12 PRO 2 HA -0.08 0.06 0.45 -0.51 4.44 4.36 2k27A12 PRO 2 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.21 2k27A12 PRO 2 HB3 -0.03 0.01 0.10 -0.04 2.02 2.06 2k27A12 PRO 2 HG2 0.02 -0.00 0.07 -0.04 2.03 2.08 2k27A12 PRO 2 HG3 0.00 0.00 0.07 -0.04 2.03 2.06 2k27A12 PRO 2 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 2k27A12 PRO 2 HD3 0.02 0.16 0.15 -0.04 3.65 3.94 2k27A12 HIS 3 H -0.30 0.29 0.27 -0.55 8.41 8.12 2k27A12 HIS 3 HA 0.00 0.07 0.50 -0.75 4.63 4.44 2k27A12 HIS 3 HB2 0.00 -0.06 0.07 -0.04 3.26 3.23 2k27A12 HIS 3 HB3 0.00 0.17 -0.15 -0.04 3.20 3.19 2k27A12 HIS 3 HD2 0.00 -0.08 -0.26 -0.04 6.97 6.58 2k27A12 HIS 3 HE1 0.00 0.02 -0.00 -0.04 7.75 7.72 2k27A12 ASN 4 H 0.12 0.32 0.19 -0.55 8.53 8.61 2k27A12 ASN 4 HA 0.03 0.10 0.54 -0.75 4.76 4.68 2k27A12 ASN 4 HB2 0.00 -0.04 0.07 -0.04 2.88 2.87 2k27A12 ASN 4 HB3 -0.02 0.13 -0.10 -0.04 2.79 2.76 2k27A12 ASN 4 HD21 0.01 -0.04 -0.23 -0.04 7.03 6.73 2k27A12 ASN 4 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 2k27A12 SER 5 H 0.04 0.20 0.04 -0.55 8.46 8.19 2k27A12 SER 5 HA 0.04 0.19 0.75 -0.75 4.49 4.72 2k27A12 SER 5 HB2 0.03 0.04 0.18 -0.04 3.95 4.16 2k27A12 SER 5 HB3 0.06 0.04 -0.08 -0.04 3.93 3.90 2k27A12 ILE 6 H 0.02 0.18 -0.18 -0.55 8.25 7.72 2k27A12 ILE 6 HA 0.02 0.14 0.56 -0.75 4.18 4.14 2k27A12 ILE 6 HB 0.01 0.02 0.17 -0.04 1.89 2.05 2k27A12 ILE 6 HG12 0.01 -0.07 -0.00 -0.04 1.49 1.38 2k27A12 ILE 6 HG13 0.00 0.05 0.02 -0.04 1.21 1.24 2k27A12 ILE 6 HG23 0.00 0.01 0.03 -0.04 0.93 0.94 2k27A12 ILE 6 HD13 0.01 0.01 -0.09 -0.04 0.88 0.76 2k27A12 ARG 7 H 0.02 0.62 -0.25 -0.55 8.46 8.30 2k27A12 ARG 7 HA 0.04 0.11 0.72 -0.75 4.34 4.45 2k27A12 ARG 7 HB2 0.02 0.01 0.03 -0.04 1.90 1.92 2k27A12 ARG 7 HB3 0.02 0.00 -0.03 -0.04 1.80 1.76 2k27A12 ARG 7 HG2 0.02 -0.00 -0.05 -0.04 1.67 1.59 2k27A12 ARG 7 HG3 0.02 0.08 -0.04 -0.04 1.67 1.69 2k27A12 ARG 7 HD2 0.02 -0.11 -0.33 -0.04 3.22 2.77 2k27A12 ARG 7 HD3 0.02 0.04 -0.10 -0.04 3.22 3.13 2k27A12 SER 8 H 0.07 0.26 0.07 -0.55 8.46 8.31 2k27A12 SER 8 HA 0.04 0.07 0.79 -0.75 4.49 4.64 2k27A12 SER 8 HB2 0.07 0.11 0.01 -0.04 3.95 4.10 2k27A12 SER 8 HB3 0.04 0.03 -0.16 -0.04 3.93 3.80 2k27A12 GLY 9 H 0.03 0.10 0.14 -0.55 8.43 8.15 2k27A12 GLY 9 HA2 -0.16 0.10 0.60 -0.51 4.01 4.04 2k27A12 GLY 9 HA3 -0.06 0.02 0.34 -0.51 4.01 3.80 2k27A12 HIS 10 H -0.38 0.26 0.22 -0.55 8.41 7.97 2k27A12 HIS 10 HA 0.00 0.07 0.58 -0.75 4.63 4.53 2k27A12 HIS 10 HB2 0.00 -0.00 0.04 -0.04 3.26 3.26 2k27A12 HIS 10 HB3 0.00 0.16 -0.14 -0.04 3.20 3.18 2k27A12 HIS 10 HD2 0.00 -0.01 -0.15 -0.04 6.97 6.76 2k27A12 HIS 10 HE1 0.00 0.01 0.03 -0.04 7.75 7.74 2k27A12 GLY 11 H 0.10 0.33 0.22 -0.55 8.43 8.53 2k27A12 GLY 11 HA2 0.05 0.11 0.37 -0.51 4.01 4.03 2k27A12 GLY 11 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 2k27A12 GLY 12 H 0.02 0.17 0.01 -0.55 8.43 8.08 2k27A12 GLY 12 HA2 0.02 0.13 0.54 -0.51 4.01 4.19 2k27A12 GLY 12 HA3 0.02 0.07 0.35 -0.51 4.01 3.93 2k27A12 LEU 13 H 0.01 0.16 -0.01 -0.55 8.37 7.99 2k27A12 LEU 13 HA 0.00 0.12 0.53 -0.75 4.35 4.25 2k27A12 LEU 13 HB2 0.00 -0.01 0.17 -0.04 1.64 1.76 2k27A12 LEU 13 HB3 0.00 0.08 0.13 -0.04 1.64 1.81 2k27A12 LEU 13 HG -0.00 0.03 0.03 -0.04 1.64 1.66 2k27A12 LEU 13 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 2k27A12 LEU 13 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 2k27A12 ASN 14 H 0.01 0.42 0.23 -0.55 8.53 8.65 2k27A12 ASN 14 HA 0.01 0.07 0.50 -0.75 4.76 4.59 2k27A12 ASN 14 HB2 0.00 0.00 0.09 -0.04 2.88 2.94 2k27A12 ASN 14 HB3 0.01 -0.00 0.02 -0.04 2.79 2.78 2k27A12 ASN 14 HD21 0.01 0.35 0.22 -0.04 7.03 7.57 2k27A12 ASN 14 HD22 0.00 -0.05 0.06 -0.04 7.74 7.72 2k27A12 GLN 15 H 0.00 0.22 0.18 -0.55 8.47 8.33 2k27A12 GLN 15 HA 0.00 0.12 0.67 -0.75 4.36 4.40 2k27A12 GLN 15 HB2 0.00 -0.01 -0.03 -0.04 2.15 2.08 2k27A12 GLN 15 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2k27A12 GLN 15 HG2 0.00 0.07 -0.04 -0.04 2.40 2.38 2k27A12 GLN 15 HG3 0.00 0.03 -0.50 -0.04 2.39 1.89 2k27A12 GLN 15 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2k27A12 GLN 15 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2k27A12 LEU 16 H 0.00 0.14 0.11 -0.55 8.37 8.08 2k27A12 LEU 16 HA 0.00 0.04 0.41 -0.75 4.35 4.05 2k27A12 LEU 16 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 2k27A12 LEU 16 HB3 0.00 -0.00 0.11 -0.04 1.64 1.71 2k27A12 LEU 16 HG 0.01 -0.01 -0.52 -0.04 1.64 1.08 2k27A12 LEU 16 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.87 2k27A12 LEU 16 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.80 2k27A12 GLY 17 H 0.01 0.15 0.20 -0.55 8.43 8.25 2k27A12 GLY 17 HA2 0.01 0.10 0.69 -0.51 4.01 4.31 2k27A12 GLY 17 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 2k27A12 GLY 18 H 0.02 0.19 0.06 -0.55 8.43 8.16 2k27A12 GLY 18 HA2 0.03 0.11 0.39 -0.51 4.01 4.03 2k27A12 GLY 18 HA3 0.02 0.02 0.36 -0.51 4.01 3.91 2k27A12 ALA 19 H 0.05 0.47 -0.02 -0.55 8.40 8.36 2k27A12 ALA 19 HA 0.05 0.12 0.49 -0.75 4.34 4.25 2k27A12 ALA 19 HB3 0.06 -0.03 0.05 -0.04 1.41 1.45 2k27A12 PHE 20 H 0.11 0.03 0.06 -0.55 8.34 7.99 2k27A12 PHE 20 HA -0.00 -0.09 0.36 -0.75 4.62 4.13 2k27A12 PHE 20 HB2 0.00 -0.05 -0.15 -0.04 3.15 2.90 2k27A12 PHE 20 HB3 0.00 0.22 0.07 -0.04 3.06 3.31 2k27A12 PHE 20 HD2 0.00 0.01 -0.07 -0.04 7.28 7.19 2k27A12 PHE 20 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 2k27A12 PHE 20 HZ 0.01 0.05 -0.07 -0.04 7.32 7.28 2k27A12 VAL 21 H -0.24 0.02 0.04 -0.55 8.24 7.51 2k27A12 VAL 21 HA -0.14 -0.05 0.25 -0.75 4.13 3.43 2k27A12 VAL 21 HB -0.04 0.24 0.08 -0.04 2.12 2.35 2k27A12 VAL 21 HG13 -0.07 -0.01 0.01 -0.04 0.97 0.86 2k27A12 VAL 21 HG23 -0.50 -0.02 -0.12 -0.04 0.95 0.28 2k27A12 ASN 22 H -0.03 -0.08 -0.31 -0.55 8.53 7.56 2k27A12 ASN 22 HA -0.00 0.11 0.47 -0.75 4.76 4.59 2k27A12 ASN 22 HB2 0.03 -0.13 -0.15 -0.04 2.88 2.58 2k27A12 ASN 22 HB3 0.02 0.01 0.06 -0.04 2.79 2.84 2k27A12 ASN 22 HD21 0.09 0.27 -0.59 -0.04 7.03 6.75 2k27A12 ASN 22 HD22 0.07 -0.09 -0.14 -0.04 7.74 7.54 2k27A12 GLY 23 H -0.02 0.23 -0.10 -0.55 8.43 8.00 2k27A12 GLY 23 HA2 -0.01 0.07 0.27 -0.51 4.01 3.83 2k27A12 GLY 23 HA3 -0.01 0.15 0.41 -0.51 4.01 4.05 2k27A12 ARG 24 H -0.02 0.40 -0.58 -0.55 8.46 7.71 2k27A12 ARG 24 HA -0.02 0.06 0.27 -0.75 4.34 3.89 2k27A12 ARG 24 HB2 -0.02 0.07 0.07 -0.04 1.90 1.99 2k27A12 ARG 24 HB3 -0.06 -0.14 0.02 -0.04 1.80 1.58 2k27A12 ARG 24 HG2 -0.05 -0.01 -0.25 -0.04 1.67 1.32 2k27A12 ARG 24 HG3 -0.02 0.01 0.00 -0.04 1.67 1.62 2k27A12 ARG 24 HD2 -0.03 -0.07 -0.00 -0.04 3.22 3.08 2k27A12 ARG 24 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.15 2k27A12 PRO 25 HA -0.05 0.03 0.39 -0.51 4.44 4.29 2k27A12 PRO 25 HB2 -0.07 0.07 0.08 -0.04 2.28 2.32 2k27A12 PRO 25 HB3 -0.10 -0.02 0.02 -0.04 2.02 1.87 2k27A12 PRO 25 HG2 -0.06 0.10 -0.07 -0.04 2.03 1.97 2k27A12 PRO 25 HG3 -0.10 0.03 -0.04 -0.04 2.03 1.88 2k27A12 PRO 25 HD2 -0.05 -0.03 -0.46 -0.04 3.68 3.10 2k27A12 PRO 25 HD3 -0.09 -0.04 -0.02 -0.04 3.65 3.45 2k27A12 LEU 26 H -0.03 0.38 0.11 -0.55 8.37 8.29 2k27A12 LEU 26 HA -0.02 0.06 0.57 -0.75 4.35 4.21 2k27A12 LEU 26 HB2 -0.02 0.03 -0.15 -0.04 1.64 1.47 2k27A12 LEU 26 HB3 -0.02 0.11 0.01 -0.04 1.64 1.71 2k27A12 LEU 26 HG -0.01 -0.02 -0.18 -0.04 1.64 1.39 2k27A12 LEU 26 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2k27A12 LEU 26 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2k27A12 PRO 27 HA -0.01 0.20 0.53 -0.51 4.44 4.65 2k27A12 PRO 27 HB2 -0.01 -0.06 0.16 -0.04 2.28 2.33 2k27A12 PRO 27 HB3 -0.01 0.12 0.14 -0.04 2.02 2.22 2k27A12 PRO 27 HG2 -0.02 -0.06 0.05 -0.04 2.03 1.96 2k27A12 PRO 27 HG3 -0.01 0.08 0.07 -0.04 2.03 2.14 2k27A12 PRO 27 HD2 -0.02 0.25 0.23 -0.04 3.68 4.11 2k27A12 PRO 27 HD3 -0.01 0.18 0.12 -0.04 3.65 3.90 2k27A12 GLU 28 H -0.02 0.23 0.13 -0.55 8.60 8.40 2k27A12 GLU 28 HA -0.02 0.10 0.24 -0.75 4.29 3.85 2k27A12 GLU 28 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 2k27A12 GLU 28 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 2k27A12 GLU 28 HG2 -0.02 0.04 0.08 -0.04 2.34 2.40 2k27A12 GLU 28 HG3 -0.02 0.22 0.16 -0.04 2.34 2.65 2k27A12 VAL 29 H -0.02 0.13 -0.28 -0.55 8.24 7.52 2k27A12 VAL 29 HA -0.03 0.03 0.33 -0.75 4.13 3.71 2k27A12 VAL 29 HB -0.02 0.02 0.07 -0.04 2.12 2.15 2k27A12 VAL 29 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 2k27A12 VAL 29 HG23 -0.03 -0.00 -0.00 -0.04 0.95 0.87 2k27A12 VAL 30 H -0.03 0.68 -0.40 -0.55 8.24 7.94 2k27A12 VAL 30 HA -0.06 -0.05 0.37 -0.75 4.13 3.63 2k27A12 VAL 30 HB -0.04 0.08 -0.16 -0.04 2.12 1.96 2k27A12 VAL 30 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 2k27A12 VAL 30 HG23 -0.05 0.01 -0.13 -0.04 0.95 0.75 2k27A12 ARG 31 H -0.04 0.49 -0.18 -0.55 8.46 8.18 2k27A12 ARG 31 HA -0.05 0.07 0.40 -0.75 4.34 4.00 2k27A12 ARG 31 HB2 -0.04 0.05 0.15 -0.04 1.90 2.02 2k27A12 ARG 31 HB3 -0.03 -0.03 0.11 -0.04 1.80 1.81 2k27A12 ARG 31 HG2 -0.03 -0.02 -0.14 -0.04 1.67 1.43 2k27A12 ARG 31 HG3 -0.04 0.02 0.05 -0.04 1.67 1.66 2k27A12 ARG 31 HD2 -0.03 0.02 0.02 -0.04 3.22 3.19 2k27A12 ARG 31 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2k27A12 GLN 32 H -0.04 0.23 -0.14 -0.55 8.47 7.98 2k27A12 GLN 32 HA -0.03 0.06 0.49 -0.75 4.36 4.13 2k27A12 GLN 32 HB2 -0.03 0.08 0.09 -0.04 2.15 2.25 2k27A12 GLN 32 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 2k27A12 GLN 32 HG2 -0.02 -0.02 0.03 -0.04 2.40 2.34 2k27A12 GLN 32 HG3 -0.02 0.02 0.02 -0.04 2.39 2.37 2k27A12 GLN 32 HE21 -0.02 -0.00 0.02 -0.04 6.97 6.93 2k27A12 GLN 32 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.65 2k27A12 ARG 33 H -0.06 0.49 -0.16 -0.55 8.46 8.18 2k27A12 ARG 33 HA -0.10 0.01 0.53 -0.75 4.34 4.03 2k27A12 ARG 33 HB2 -0.08 0.09 0.12 -0.04 1.90 1.99 2k27A12 ARG 33 HB3 -0.14 -0.01 -0.05 -0.04 1.80 1.56 2k27A12 ARG 33 HG2 -0.09 0.02 -0.09 -0.04 1.67 1.46 2k27A12 ARG 33 HG3 -0.09 -0.03 -0.26 -0.04 1.67 1.25 2k27A12 ARG 33 HD2 -0.19 -0.05 -0.03 -0.04 3.22 2.92 2k27A12 ARG 33 HD3 -0.20 -0.05 -0.03 -0.04 3.22 2.89 2k27A12 ILE 34 H -0.06 0.58 -0.12 -0.55 8.25 8.10 2k27A12 ILE 34 HA -0.05 -0.01 0.43 -0.75 4.18 3.80 2k27A12 ILE 34 HB -0.05 0.20 0.18 -0.04 1.89 2.19 2k27A12 ILE 34 HG12 -0.06 -0.06 -0.06 -0.04 1.49 1.26 2k27A12 ILE 34 HG13 -0.06 0.00 0.07 -0.04 1.21 1.18 2k27A12 ILE 34 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.77 2k27A12 ILE 34 HD13 -0.08 -0.01 0.02 -0.04 0.88 0.77 2k27A12 VAL 35 H -0.03 0.30 -0.21 -0.55 8.24 7.75 2k27A12 VAL 35 HA 0.02 0.04 0.34 -0.75 4.13 3.77 2k27A12 VAL 35 HB -0.02 0.05 0.21 -0.04 2.12 2.32 2k27A12 VAL 35 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 2k27A12 VAL 35 HG23 -0.01 0.05 0.06 -0.04 0.95 1.01 2k27A12 ASP 36 H -0.01 0.66 -0.00 -0.55 8.40 8.50 2k27A12 ASP 36 HA 0.06 0.01 0.32 -0.75 4.63 4.26 2k27A12 ASP 36 HB2 0.01 0.02 0.13 -0.04 2.71 2.82 2k27A12 ASP 36 HB3 -0.02 0.01 0.16 -0.04 2.70 2.81 2k27A12 LEU 37 H -0.02 0.56 -0.19 -0.55 8.37 8.18 2k27A12 LEU 37 HA 0.13 0.03 0.47 -0.75 4.35 4.22 2k27A12 LEU 37 HB2 -0.13 0.01 0.10 -0.04 1.64 1.58 2k27A12 LEU 37 HB3 -0.03 0.05 0.15 -0.04 1.64 1.76 2k27A12 LEU 37 HG 0.04 -0.01 -0.16 -0.04 1.64 1.47 2k27A12 LEU 37 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 2k27A12 LEU 37 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.72 2k27A12 ALA 38 H 0.03 0.62 -0.01 -0.55 8.40 8.50 2k27A12 ALA 38 HA 0.03 -0.05 0.36 -0.75 4.34 3.93 2k27A12 ALA 38 HB3 0.03 0.00 0.13 -0.04 1.41 1.54 2k27A12 HIS 39 H 0.15 0.56 -0.33 -0.55 8.41 8.24 2k27A12 HIS 39 HA 0.02 -0.04 0.33 -0.75 4.63 4.19 2k27A12 HIS 39 HB2 0.02 0.02 0.06 -0.04 3.26 3.32 2k27A12 HIS 39 HB3 0.03 0.20 0.11 -0.04 3.20 3.50 2k27A12 HIS 39 HD2 0.03 0.01 -0.08 -0.04 6.97 6.88 2k27A12 HIS 39 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 2k27A12 GLN 40 H 0.07 0.44 -0.21 -0.55 8.47 8.23 2k27A12 GLN 40 HA -0.15 0.02 0.43 -0.75 4.36 3.91 2k27A12 GLN 40 HB2 -0.01 -0.06 0.10 -0.04 2.15 2.15 2k27A12 GLN 40 HB3 0.06 0.00 0.11 -0.04 2.02 2.15 2k27A12 GLN 40 HG2 0.05 0.16 -0.06 -0.04 2.40 2.50 2k27A12 GLN 40 HG3 0.02 -0.02 -0.27 -0.04 2.39 2.07 2k27A12 GLN 40 HE21 0.16 0.39 0.20 -0.04 6.97 7.68 2k27A12 GLN 40 HE22 0.31 -0.12 0.01 -0.04 7.69 7.85 2k27A12 GLY 41 H -0.01 0.35 -0.43 -0.55 8.43 7.78 2k27A12 GLY 41 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 2k27A12 GLY 41 HA3 -0.03 0.09 0.71 -0.51 4.01 4.27 2k27A12 VAL 42 H 0.01 0.35 0.14 -0.55 8.24 8.19 2k27A12 VAL 42 HA 0.02 0.10 0.83 -0.75 4.13 4.32 2k27A12 VAL 42 HB 0.02 -0.05 -0.05 -0.04 2.12 2.01 2k27A12 VAL 42 HG13 0.03 0.01 -0.24 -0.04 0.97 0.72 2k27A12 VAL 42 HG23 0.04 0.04 -0.30 -0.04 0.95 0.69 2k27A12 ARG 43 H 0.02 0.15 0.11 -0.55 8.46 8.19 2k27A12 ARG 43 HA 0.03 0.21 0.62 -0.75 4.34 4.44 2k27A12 ARG 43 HB2 0.02 -0.13 0.10 -0.04 1.90 1.86 2k27A12 ARG 43 HB3 0.03 0.00 0.13 -0.04 1.80 1.92 2k27A12 ARG 43 HG2 0.02 0.07 0.04 -0.04 1.67 1.76 2k27A12 ARG 43 HG3 0.02 0.05 0.04 -0.04 1.67 1.73 2k27A12 ARG 43 HD2 0.02 -0.01 0.03 -0.04 3.22 3.21 2k27A12 ARG 43 HD3 0.02 -0.01 0.04 -0.04 3.22 3.23 2k27A12 PRO 44 HA 0.00 0.12 0.42 -0.51 4.44 4.48 2k27A12 PRO 44 HB2 0.30 0.05 0.01 -0.04 2.28 2.61 2k27A12 PRO 44 HB3 0.12 0.10 0.12 -0.04 2.02 2.32 2k27A12 PRO 44 HG2 0.10 -0.05 0.14 -0.04 2.03 2.19 2k27A12 PRO 44 HG3 0.11 0.12 0.11 -0.04 2.03 2.33 2k27A12 PRO 44 HD2 0.05 0.11 0.27 -0.04 3.68 4.06 2k27A12 PRO 44 HD3 0.05 0.24 0.21 -0.04 3.65 4.12 2k27A12 CYS 45 H 0.07 0.17 -0.11 -0.55 8.50 8.09 2k27A12 CYS 45 HA 0.08 0.13 0.50 -0.75 4.58 4.54 2k27A12 CYS 45 HB2 0.04 0.06 0.04 -0.04 2.97 3.07 2k27A12 CYS 45 HB3 0.06 0.04 0.10 -0.04 2.97 3.14 2k27A12 ASP 46 H 0.03 0.05 -0.48 -0.55 8.40 7.45 2k27A12 ASP 46 HA 0.02 0.09 0.43 -0.75 4.63 4.41 2k27A12 ASP 46 HB2 0.02 -0.07 0.11 -0.04 2.71 2.72 2k27A12 ASP 46 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 2k27A12 ILE 47 H 0.01 0.42 -0.22 -0.55 8.25 7.91 2k27A12 ILE 47 HA 0.01 0.10 0.52 -0.75 4.18 4.06 2k27A12 ILE 47 HB -0.05 0.07 0.15 -0.04 1.89 2.02 2k27A12 ILE 47 HG12 -0.00 0.01 -0.08 -0.04 1.49 1.37 2k27A12 ILE 47 HG13 0.00 0.16 -0.16 -0.04 1.21 1.17 2k27A12 ILE 47 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 2k27A12 ILE 47 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 2k27A12 SER 48 H -0.02 0.56 -0.06 -0.55 8.46 8.39 2k27A12 SER 48 HA -0.03 -0.04 0.11 -0.75 4.49 3.78 2k27A12 SER 48 HB2 -0.00 -0.35 -0.30 -0.04 3.95 3.25 2k27A12 SER 48 HB3 -0.06 0.04 -0.09 -0.04 3.93 3.78 2k27A12 ARG 49 H 0.01 0.48 -0.25 -0.55 8.46 8.15 2k27A12 ARG 49 HA 0.01 -0.04 0.45 -0.75 4.34 4.01 2k27A12 ARG 49 HB2 0.01 0.00 0.06 -0.04 1.90 1.93 2k27A12 ARG 49 HB3 0.02 0.01 0.12 -0.04 1.80 1.91 2k27A12 ARG 49 HG2 0.02 0.08 0.10 -0.04 1.67 1.83 2k27A12 ARG 49 HG3 0.01 0.06 -0.06 -0.04 1.67 1.64 2k27A12 ARG 49 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2k27A12 ARG 49 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 2k27A12 GLN 50 H 0.02 0.35 -0.20 -0.55 8.47 8.09 2k27A12 GLN 50 HA 0.02 0.04 0.37 -0.75 4.36 4.03 2k27A12 GLN 50 HB2 0.03 0.10 0.17 -0.04 2.15 2.42 2k27A12 GLN 50 HB3 0.04 -0.01 0.03 -0.04 2.02 2.04 2k27A12 GLN 50 HG2 0.02 -0.05 0.05 -0.04 2.40 2.38 2k27A12 GLN 50 HG3 0.02 0.14 0.14 -0.04 2.39 2.65 2k27A12 GLN 50 HE21 0.03 0.31 0.07 -0.04 6.97 7.34 2k27A12 GLN 50 HE22 0.05 -0.07 -0.08 -0.04 7.69 7.55 2k27A12 LEU 51 H 0.01 0.24 -0.17 -0.55 8.37 7.90 2k27A12 LEU 51 HA 0.02 0.14 0.54 -0.75 4.35 4.29 2k27A12 LEU 51 HB2 -0.01 -0.10 -0.02 -0.04 1.64 1.47 2k27A12 LEU 51 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.56 2k27A12 LEU 51 HG -0.01 -0.09 -0.03 -0.04 1.64 1.47 2k27A12 LEU 51 HD13 0.02 0.04 0.02 -0.04 0.93 0.97 2k27A12 LEU 51 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 2k27A12 ARG 52 H 0.01 0.22 -0.31 -0.55 8.46 7.82 2k27A12 ARG 52 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 2k27A12 ARG 52 HB2 0.01 0.14 0.39 -0.04 1.90 2.40 2k27A12 ARG 52 HB3 0.01 -0.10 0.16 -0.04 1.80 1.82 2k27A12 ARG 52 HG2 0.01 -0.06 0.01 -0.04 1.67 1.59 2k27A12 ARG 52 HG3 0.01 0.16 -0.41 -0.04 1.67 1.39 2k27A12 ARG 52 HD2 0.01 -0.10 0.01 -0.04 3.22 3.10 2k27A12 ARG 52 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 2k27A12 VAL 53 H 0.00 0.43 0.17 -0.55 8.24 8.30 2k27A12 VAL 53 HA 0.00 0.25 0.74 -0.75 4.13 4.37 2k27A12 VAL 53 HB -0.02 0.02 -0.03 -0.04 2.12 2.05 2k27A12 VAL 53 HG13 -0.03 -0.04 -0.06 -0.04 0.97 0.80 2k27A12 VAL 53 HG23 -0.01 0.05 -0.34 -0.04 0.95 0.61 2k27A12 SER 54 H 0.02 0.13 -0.00 -0.55 8.46 8.05 2k27A12 SER 54 HA 0.04 0.08 0.36 -0.75 4.49 4.21 2k27A12 SER 54 HB2 0.03 0.05 -0.10 -0.04 3.95 3.89 2k27A12 SER 54 HB3 0.04 0.05 0.32 -0.04 3.93 4.30 2k27A12 HIS 55 H 0.06 0.32 0.08 -0.55 8.41 8.33 2k27A12 HIS 55 HA 0.00 0.02 0.17 -0.75 4.63 4.07 2k27A12 HIS 55 HB2 0.00 0.16 -0.15 -0.04 3.26 3.23 2k27A12 HIS 55 HB3 -0.00 0.04 -0.08 -0.04 3.20 3.12 2k27A12 HIS 55 HD2 0.01 0.05 -0.05 -0.04 6.97 6.93 2k27A12 HIS 55 HE1 0.01 0.08 -0.15 -0.04 7.75 7.64 2k27A12 GLY 56 H 0.04 0.21 0.20 -0.55 8.43 8.33 2k27A12 GLY 56 HA2 0.04 0.09 0.30 -0.51 4.01 3.93 2k27A12 GLY 56 HA3 0.01 0.14 0.39 -0.51 4.01 4.04 2k27A12 CYS 57 H -0.04 0.09 -0.09 -0.55 8.50 7.92 2k27A12 CYS 57 HA -0.03 0.15 0.53 -0.75 4.58 4.47 2k27A12 CYS 57 HB2 -0.05 -0.03 0.00 -0.04 2.97 2.85 2k27A12 CYS 57 HB3 -0.04 0.05 -0.01 -0.04 2.97 2.92 2k27A12 VAL 58 H -0.16 0.01 -0.31 -0.55 8.24 7.23 2k27A12 VAL 58 HA -0.16 0.02 0.28 -0.75 4.13 3.52 2k27A12 VAL 58 HB -0.97 0.09 0.07 -0.04 2.12 1.27 2k27A12 VAL 58 HG13 -0.30 0.02 0.00 -0.04 0.97 0.64 2k27A12 VAL 58 HG23 -0.17 -0.00 -0.06 -0.04 0.95 0.67 2k27A12 SER 59 H -0.08 0.59 -0.25 -0.55 8.46 8.17 2k27A12 SER 59 HA 0.20 -0.00 0.37 -0.75 4.49 4.30 2k27A12 SER 59 HB2 0.05 0.15 0.09 -0.04 3.95 4.20 2k27A12 SER 59 HB3 0.08 -0.02 -0.00 -0.04 3.93 3.95 2k27A12 LYS 60 H -0.01 0.29 -0.19 -0.55 8.42 7.95 2k27A12 LYS 60 HA -0.00 0.07 0.39 -0.75 4.32 4.02 2k27A12 LYS 60 HB2 -0.02 0.08 0.16 -0.04 1.87 2.05 2k27A12 LYS 60 HB3 -0.00 -0.01 -0.00 -0.04 1.79 1.73 2k27A12 LYS 60 HG2 -0.01 0.06 0.12 -0.04 1.46 1.59 2k27A12 LYS 60 HG3 -0.02 0.00 0.05 -0.04 1.46 1.45 2k27A12 LYS 60 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 2k27A12 LYS 60 HD3 -0.05 -0.03 -0.04 -0.04 1.68 1.51 2k27A12 LYS 60 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.91 2k27A12 LYS 60 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 2k27A12 ILE 61 H -0.04 0.55 -0.03 -0.55 8.25 8.18 2k27A12 ILE 61 HA -0.04 0.02 0.25 -0.75 4.18 3.65 2k27A12 ILE 61 HB -0.06 -0.02 0.05 -0.04 1.89 1.82 2k27A12 ILE 61 HG12 -0.04 0.10 -0.01 -0.04 1.49 1.50 2k27A12 ILE 61 HG13 -0.06 -0.06 -0.11 -0.04 1.21 0.94 2k27A12 ILE 61 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 2k27A12 ILE 61 HD13 -0.04 0.00 -0.06 -0.04 0.88 0.74 2k27A12 LEU 62 H -0.03 0.62 -0.04 -0.55 8.37 8.37 2k27A12 LEU 62 HA -0.02 0.03 0.54 -0.75 4.35 4.14 2k27A12 LEU 62 HB2 0.05 0.19 0.12 -0.04 1.64 1.95 2k27A12 LEU 62 HB3 0.08 -0.05 0.05 -0.04 1.64 1.68 2k27A12 LEU 62 HG 0.03 -0.07 0.04 -0.04 1.64 1.60 2k27A12 LEU 62 HD13 0.04 0.00 0.05 -0.04 0.93 0.98 2k27A12 LEU 62 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 2k27A12 GLY 63 H 0.02 0.35 -0.48 -0.55 8.43 7.78 2k27A12 GLY 63 HA2 0.18 0.00 0.60 -0.51 4.01 4.29 2k27A12 GLY 63 HA3 0.09 0.10 0.44 -0.51 4.01 4.12 2k27A12 ARG 64 H -0.30 0.52 -0.50 -0.55 8.46 7.63 2k27A12 ARG 64 HA -0.10 -0.02 0.43 -0.75 4.34 3.89 2k27A12 ARG 64 HB2 -0.14 -0.11 0.13 -0.04 1.90 1.74 2k27A12 ARG 64 HB3 -0.19 0.28 0.12 -0.04 1.80 1.97 2k27A12 ARG 64 HG2 -0.28 -0.02 -0.09 -0.04 1.67 1.23 2k27A12 ARG 64 HG3 -0.21 -0.00 0.04 -0.04 1.67 1.46 2k27A12 ARG 64 HD2 -1.55 -0.11 -0.03 -0.04 3.22 1.49 2k27A12 ARG 64 HD3 -0.67 -0.02 -0.02 -0.04 3.22 2.47 2k27A12 TYR 65 H -0.44 0.12 -0.41 -0.55 8.29 7.00 2k27A12 TYR 65 HA 0.02 0.12 0.45 -0.75 4.56 4.40 2k27A12 TYR 65 HB2 0.06 0.01 0.01 -0.04 3.06 3.10 2k27A12 TYR 65 HB3 0.03 0.03 0.06 -0.04 2.98 3.07 2k27A12 TYR 65 HD2 0.03 0.01 0.04 -0.04 7.15 7.19 2k27A12 TYR 65 HE2 0.02 0.04 0.06 -0.04 6.85 6.93 2k27A12 TYR 66 H 0.21 0.27 -0.20 -0.55 8.29 8.02 2k27A12 TYR 66 HA 0.04 0.09 0.52 -0.75 4.56 4.46 2k27A12 TYR 66 HB2 0.05 -0.06 0.08 -0.04 3.06 3.10 2k27A12 TYR 66 HB3 0.02 0.13 0.05 -0.04 2.98 3.14 2k27A12 TYR 66 HD2 0.02 -0.03 -0.14 -0.04 7.15 6.96 2k27A12 TYR 66 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 2k27A12 GLU 67 H 0.01 0.19 -0.74 -0.55 8.60 7.52 2k27A12 GLU 67 HA -0.04 0.02 0.30 -0.75 4.29 3.81 2k27A12 GLU 67 HB2 -0.14 0.21 0.01 -0.04 2.09 2.12 2k27A12 GLU 67 HB3 -0.06 -0.29 0.03 -0.04 1.99 1.63 2k27A12 GLU 67 HG2 -0.05 0.09 -0.00 -0.04 2.34 2.34 2k27A12 GLU 67 HG3 -0.04 0.13 -0.16 -0.04 2.34 2.22 2k27A12 THR 68 H 0.07 0.13 -0.08 -0.55 8.28 7.85 2k27A12 THR 68 HA 0.22 0.11 0.20 -0.75 4.39 4.16 2k27A12 THR 68 HB 0.06 -0.01 -0.07 -0.04 4.32 4.26 2k27A12 THR 68 HG23 0.14 0.00 -0.00 -0.04 1.22 1.32 2k27A12 GLY 69 H 0.00 -0.08 -0.26 -0.55 8.43 7.55 2k27A12 GLY 69 HA2 0.00 0.15 0.55 -0.51 4.01 4.21 2k27A12 GLY 69 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 2k27A12 SER 70 H -0.02 0.03 -0.13 -0.55 8.46 7.79 2k27A12 SER 70 HA -0.03 0.24 0.43 -0.75 4.49 4.38 2k27A12 SER 70 HB2 -0.02 0.00 0.17 -0.04 3.95 4.06 2k27A12 SER 70 HB3 -0.01 0.23 -0.06 -0.04 3.93 4.05 2k27A12 ILE 71 H -0.04 0.26 -0.06 -0.55 8.25 7.87 2k27A12 ILE 71 HA -0.03 0.08 0.35 -0.75 4.18 3.83 2k27A12 ILE 71 HB -0.05 0.12 0.22 -0.04 1.89 2.15 2k27A12 ILE 71 HG12 -0.04 -0.03 -0.06 -0.04 1.49 1.32 2k27A12 ILE 71 HG13 -0.03 -0.10 -0.02 -0.04 1.21 1.01 2k27A12 ILE 71 HG23 -0.05 0.01 0.10 -0.04 0.93 0.95 2k27A12 ILE 71 HD13 -0.06 0.06 0.06 -0.04 0.88 0.89 2k27A12 ARG 72 H -0.03 0.44 -0.29 -0.55 8.46 8.04 2k27A12 ARG 72 HA -0.02 0.14 0.58 -0.75 4.34 4.29 2k27A12 ARG 72 HB2 -0.03 -0.04 0.01 -0.04 1.90 1.80 2k27A12 ARG 72 HB3 -0.02 0.06 0.15 -0.04 1.80 1.95 2k27A12 ARG 72 HG2 -0.04 0.01 -0.48 -0.04 1.67 1.12 2k27A12 ARG 72 HG3 -0.04 -0.01 -0.07 -0.04 1.67 1.51 2k27A12 ARG 72 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.15 2k27A12 ARG 72 HD3 -0.02 0.07 0.14 -0.04 3.22 3.37 2k27A12 PRO 73 HA -0.01 0.09 0.58 -0.51 4.44 4.58 2k27A12 PRO 73 HB2 -0.01 0.02 0.17 -0.04 2.28 2.42 2k27A12 PRO 73 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.07 2k27A12 PRO 73 HG2 -0.01 0.05 0.12 -0.04 2.03 2.14 2k27A12 PRO 73 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.03 2k27A12 PRO 73 HD2 -0.02 0.18 -0.04 -0.04 3.68 3.76 2k27A12 PRO 73 HD3 -0.02 0.02 0.00 -0.04 3.65 3.61 2k27A12 GLY 74 H -0.01 0.51 0.16 -0.55 8.43 8.54 2k27A12 GLY 74 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.78 2k27A12 GLY 74 HA3 -0.01 0.10 0.48 -0.51 4.01 4.07 2k27A12 VAL 75 H -0.01 0.21 0.04 -0.55 8.24 7.94 2k27A12 VAL 75 HA -0.01 0.06 0.51 -0.75 4.13 3.93 2k27A12 VAL 75 HB -0.01 0.16 -0.01 -0.04 2.12 2.21 2k27A12 VAL 75 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 2k27A12 VAL 75 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 2k27A12 ILE 76 H -0.01 0.15 0.11 -0.55 8.25 7.95 2k27A12 ILE 76 HA -0.00 0.11 0.66 -0.75 4.18 4.19 2k27A12 ILE 76 HB -0.00 -0.00 0.11 -0.04 1.89 1.96 2k27A12 ILE 76 HG12 -0.00 0.04 -0.02 -0.04 1.49 1.47 2k27A12 ILE 76 HG13 -0.00 -0.06 -0.02 -0.04 1.21 1.09 2k27A12 ILE 76 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.84 2k27A12 ILE 76 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.84 2k27A12 GLY 77 H -0.00 0.33 0.24 -0.55 8.43 8.44 2k27A12 GLY 77 HA2 -0.00 0.02 0.27 -0.51 4.01 3.79 2k27A12 GLY 77 HA3 -0.00 0.07 0.42 -0.51 4.01 3.99 2k27A12 GLY 78 H -0.00 0.09 0.14 -0.55 8.43 8.10 2k27A12 GLY 78 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 2k27A12 GLY 78 HA3 -0.00 0.12 0.52 -0.51 4.01 4.14 2k27A12 SER 79 H -0.00 -0.01 0.13 -0.55 8.46 8.04 2k27A12 SER 79 HA -0.00 0.14 0.58 -0.75 4.49 4.45 2k27A12 SER 79 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2k27A12 SER 79 HB3 -0.00 -0.00 0.05 -0.04 3.93 3.94 2k27A12 LYS 80 H -0.00 0.10 -0.01 -0.55 8.42 7.96 2k27A12 LYS 80 HA -0.00 0.13 0.60 -0.75 4.32 4.30 2k27A12 LYS 80 HB2 -0.00 0.10 -0.22 -0.04 1.87 1.70 2k27A12 LYS 80 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.82 2k27A12 LYS 80 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 2k27A12 LYS 80 HG3 -0.00 0.02 0.06 -0.04 1.46 1.49 2k27A12 LYS 80 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 2k27A12 LYS 80 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 2k27A12 LYS 80 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2k27A12 LYS 80 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 2k27A12 PRO 81 HA -0.00 0.09 0.47 -0.51 4.44 4.49 2k27A12 PRO 81 HB2 -0.00 -0.00 0.00 -0.04 2.28 2.24 2k27A12 PRO 81 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2k27A12 PRO 81 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.02 2k27A12 PRO 81 HG3 -0.00 0.04 0.01 -0.04 2.03 2.04 2k27A12 PRO 81 HD2 -0.00 0.17 0.07 -0.04 3.68 3.87 2k27A12 PRO 81 HD3 -0.00 0.02 -0.03 -0.04 3.65 3.60 2k27A12 LYS 82 H -0.00 0.14 0.03 -0.55 8.42 8.04 2k27A12 LYS 82 HA -0.00 0.07 0.55 -0.75 4.32 4.18 2k27A12 LYS 82 HB2 -0.00 0.16 -0.14 -0.04 1.87 1.85 2k27A12 LYS 82 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 2k27A12 LYS 82 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.36 2k27A12 LYS 82 HG3 -0.00 -0.04 -0.20 -0.04 1.46 1.18 2k27A12 LYS 82 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.55 2k27A12 LYS 82 HD3 -0.00 0.05 -0.02 -0.04 1.68 1.66 2k27A12 LYS 82 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 2k27A12 LYS 82 HE3 -0.00 0.13 0.12 -0.04 2.99 3.19 2k27A12 VAL 83 H -0.00 0.16 0.10 -0.55 8.24 7.95 2k27A12 VAL 83 HA -0.00 0.13 0.77 -0.75 4.13 4.27 2k27A12 VAL 83 HB -0.00 0.01 0.09 -0.04 2.12 2.17 2k27A12 VAL 83 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 2k27A12 VAL 83 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.89 2k27A12 ALA 84 H -0.01 0.34 0.27 -0.55 8.40 8.45 2k27A12 ALA 84 HA -0.01 0.07 0.41 -0.75 4.34 4.06 2k27A12 ALA 84 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.37 2k27A12 THR 85 H -0.01 0.26 0.17 -0.55 8.28 8.15 2k27A12 THR 85 HA -0.01 0.21 0.62 -0.75 4.39 4.45 2k27A12 THR 85 HB -0.01 0.20 -0.08 -0.04 4.32 4.39 2k27A12 THR 85 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.05 2k27A12 PRO 86 HA -0.02 0.12 0.56 -0.51 4.44 4.59 2k27A12 PRO 86 HB2 -0.02 0.05 0.08 -0.04 2.28 2.34 2k27A12 PRO 86 HB3 -0.02 0.08 0.12 -0.04 2.02 2.16 2k27A12 PRO 86 HG2 -0.02 0.04 0.04 -0.04 2.03 2.05 2k27A12 PRO 86 HG3 -0.01 0.11 0.07 -0.04 2.03 2.16 2k27A12 PRO 86 HD2 -0.01 0.14 0.26 -0.04 3.68 4.02 2k27A12 PRO 86 HD3 -0.01 0.19 0.15 -0.04 3.65 3.94 2k27A12 LYS 87 H -0.02 0.15 -0.29 -0.55 8.42 7.70 2k27A12 LYS 87 HA -0.04 0.07 0.36 -0.75 4.32 3.96 2k27A12 LYS 87 HB2 -0.02 0.01 -0.03 -0.04 1.87 1.78 2k27A12 LYS 87 HB3 -0.03 0.08 -0.03 -0.04 1.79 1.77 2k27A12 LYS 87 HG2 -0.02 0.03 0.01 -0.04 1.46 1.43 2k27A12 LYS 87 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 2k27A12 LYS 87 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.65 2k27A12 LYS 87 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.65 2k27A12 LYS 87 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 2k27A12 LYS 87 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2k27A12 VAL 88 H -0.04 0.24 -0.48 -0.55 8.24 7.41 2k27A12 VAL 88 HA -0.06 0.08 0.43 -0.75 4.13 3.82 2k27A12 VAL 88 HB -0.03 0.04 0.13 -0.04 2.12 2.21 2k27A12 VAL 88 HG13 -0.03 0.00 -0.06 -0.04 0.97 0.84 2k27A12 VAL 88 HG23 -0.02 0.00 0.06 -0.04 0.95 0.95 2k27A12 VAL 89 H -0.05 0.32 -0.15 -0.55 8.24 7.81 2k27A12 VAL 89 HA -0.06 0.05 0.47 -0.75 4.13 3.83 2k27A12 VAL 89 HB -0.04 0.14 0.17 -0.04 2.12 2.34 2k27A12 VAL 89 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.85 2k27A12 VAL 89 HG23 -0.03 -0.01 0.09 -0.04 0.95 0.96 2k27A12 GLU 90 H -0.07 0.27 -0.22 -0.55 8.60 8.04 2k27A12 GLU 90 HA -0.09 -0.02 0.42 -0.75 4.29 3.85 2k27A12 GLU 90 HB2 -0.06 0.05 0.11 -0.04 2.09 2.15 2k27A12 GLU 90 HB3 -0.06 -0.04 0.17 -0.04 1.99 2.02 2k27A12 GLU 90 HG2 -0.04 0.01 -0.03 -0.04 2.34 2.23 2k27A12 GLU 90 HG3 -0.04 0.03 -0.02 -0.04 2.34 2.27 2k27A12 LYS 91 H -0.18 0.36 -0.79 -0.55 8.42 7.24 2k27A12 LYS 91 HA -0.41 0.08 0.70 -0.75 4.32 3.93 2k27A12 LYS 91 HB2 -0.28 0.09 0.20 -0.04 1.87 1.84 2k27A12 LYS 91 HB3 -0.58 -0.03 0.05 -0.04 1.79 1.18 2k27A12 LYS 91 HG2 -0.13 -0.04 0.02 -0.04 1.46 1.28 2k27A12 LYS 91 HG3 -0.12 0.13 0.11 -0.04 1.46 1.54 2k27A12 LYS 91 HD2 -0.06 0.02 0.10 -0.04 1.69 1.70 2k27A12 LYS 91 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.65 2k27A12 LYS 91 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2k27A12 LYS 91 HE3 -0.03 -0.06 -0.07 -0.04 2.99 2.79 2k27A12 ILE 92 H -0.30 0.29 0.05 -0.55 8.25 7.74 2k27A12 ILE 92 HA -0.18 0.02 0.37 -0.75 4.18 3.64 2k27A12 ILE 92 HB -0.09 0.16 0.15 -0.04 1.89 2.06 2k27A12 ILE 92 HG12 -0.04 -0.02 0.11 -0.04 1.49 1.50 2k27A12 ILE 92 HG13 -0.09 -0.07 0.10 -0.04 1.21 1.11 2k27A12 ILE 92 HG23 -0.01 0.00 -0.04 -0.04 0.93 0.84 2k27A12 ILE 92 HD13 -0.08 0.02 0.14 -0.04 0.88 0.91 2k27A12 GLY 93 H -0.15 0.19 -0.26 -0.55 8.43 7.66 2k27A12 GLY 93 HA2 -0.04 0.07 0.37 -0.51 4.01 3.91 2k27A12 GLY 93 HA3 -0.07 -0.01 0.26 -0.51 4.01 3.68 2k27A12 ASP 94 H -0.10 0.57 0.00 -0.55 8.40 8.32 2k27A12 ASP 94 HA 0.00 -0.04 0.29 -0.75 4.63 4.13 2k27A12 ASP 94 HB2 -0.06 0.10 0.17 -0.04 2.71 2.88 2k27A12 ASP 94 HB3 0.03 -0.04 0.02 -0.04 2.70 2.67 2k27A12 TYR 95 H -0.06 0.59 -0.37 -0.55 8.29 7.89 2k27A12 TYR 95 HA -0.01 -0.03 0.42 -0.75 4.56 4.18 2k27A12 TYR 95 HB2 -0.02 0.13 0.08 -0.04 3.06 3.21 2k27A12 TYR 95 HB3 -0.02 -0.04 -0.09 -0.04 2.98 2.78 2k27A12 TYR 95 HD2 -0.02 -0.06 -0.09 -0.04 7.15 6.94 2k27A12 TYR 95 HE2 -0.02 -0.08 -0.05 -0.04 6.85 6.65 2k27A12 LYS 96 H 0.10 0.47 -0.07 -0.55 8.42 8.37 2k27A12 LYS 96 HA 0.03 0.23 0.17 -0.75 4.32 3.99 2k27A12 LYS 96 HB2 0.02 0.06 0.11 -0.04 1.87 2.02 2k27A12 LYS 96 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 2k27A12 LYS 96 HG2 0.07 0.10 0.09 -0.04 1.46 1.68 2k27A12 LYS 96 HG3 0.03 -0.04 0.03 -0.04 1.46 1.44 2k27A12 LYS 96 HD2 0.06 -0.03 -0.26 -0.04 1.69 1.42 2k27A12 LYS 96 HD3 0.05 -0.14 -0.06 -0.04 1.68 1.49 2k27A12 LYS 96 HE2 0.02 -0.07 0.04 -0.04 2.99 2.93 2k27A12 LYS 96 HE3 0.01 -0.05 0.08 -0.04 2.99 2.99 2k27A12 ARG 97 H 0.03 0.59 -0.12 -0.55 8.46 8.41 2k27A12 ARG 97 HA 0.01 0.00 0.35 -0.75 4.34 3.95 2k27A12 ARG 97 HB2 0.01 -0.01 -0.00 -0.04 1.90 1.85 2k27A12 ARG 97 HB3 0.01 -0.04 -0.09 -0.04 1.80 1.64 2k27A12 ARG 97 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.56 2k27A12 ARG 97 HG3 -0.00 0.12 -0.09 -0.04 1.67 1.65 2k27A12 ARG 97 HD2 -0.01 -0.07 -0.38 -0.04 3.22 2.72 2k27A12 ARG 97 HD3 -0.01 0.00 -0.10 -0.04 3.22 3.08 2k27A12 GLN 98 H 0.03 0.51 -0.21 -0.55 8.47 8.25 2k27A12 GLN 98 HA 0.01 0.01 0.46 -0.75 4.36 4.09 2k27A12 GLN 98 HB2 0.04 0.14 0.16 -0.04 2.15 2.46 2k27A12 GLN 98 HB3 0.02 -0.08 0.02 -0.04 2.02 1.93 2k27A12 GLN 98 HG2 0.02 -0.05 -0.00 -0.04 2.40 2.32 2k27A12 GLN 98 HG3 0.02 -0.01 0.05 -0.04 2.39 2.41 2k27A12 GLN 98 HE21 0.02 -0.04 0.00 -0.04 6.97 6.91 2k27A12 GLN 98 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.62 2k27A12 ASN 99 H 0.02 0.60 -0.04 -0.55 8.53 8.57 2k27A12 ASN 99 HA -0.02 0.04 0.75 -0.75 4.76 4.78 2k27A12 ASN 99 HB2 -0.02 0.15 0.18 -0.04 2.88 3.15 2k27A12 ASN 99 HB3 -0.06 -0.20 0.06 -0.04 2.79 2.56 2k27A12 ASN 99 HD21 -0.04 -0.07 -0.03 -0.04 7.03 6.85 2k27A12 ASN 99 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 2k27A12 PRO 100 HA -0.01 0.10 0.55 -0.51 4.44 4.57 2k27A12 PRO 100 HB2 -0.00 -0.05 -0.00 -0.04 2.28 2.19 2k27A12 PRO 100 HB3 0.00 0.15 0.10 -0.04 2.02 2.22 2k27A12 PRO 100 HG2 -0.02 -0.12 0.09 -0.04 2.03 1.94 2k27A12 PRO 100 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2k27A12 PRO 100 HD2 -0.02 0.03 0.18 -0.04 3.68 3.84 2k27A12 PRO 100 HD3 -0.00 0.36 -0.37 -0.04 3.65 3.59 2k27A12 THR 101 H -0.06 0.08 -0.09 -0.55 8.28 7.67 2k27A12 THR 101 HA -0.08 0.06 0.33 -0.75 4.39 3.94 2k27A12 THR 101 HB -0.09 -0.02 -0.01 -0.04 4.32 4.16 2k27A12 THR 101 HG23 -0.03 0.01 0.04 -0.04 1.22 1.21 2k27A12 MET 102 H -0.19 -0.01 -0.14 -0.55 8.47 7.59 2k27A12 MET 102 HA -0.91 0.03 0.32 -0.75 4.52 3.21 2k27A12 MET 102 HB2 -0.14 0.08 0.03 -0.04 2.15 2.07 2k27A12 MET 102 HB3 -0.15 -0.12 0.10 -0.04 2.03 1.82 2k27A12 MET 102 HG2 -0.14 -0.03 -0.01 -0.04 2.63 2.41 2k27A12 MET 102 HG3 -0.07 0.03 0.00 -0.04 2.56 2.49 2k27A12 MET 102 HE3 0.06 -0.00 0.01 -0.04 2.10 2.12 2k27A12 PHE 103 H -0.27 0.00 0.15 -0.55 8.34 7.66 2k27A12 PHE 103 HA 0.07 0.31 0.49 -0.75 4.62 4.74 2k27A12 PHE 103 HB2 0.21 -0.16 0.08 -0.04 3.15 3.24 2k27A12 PHE 103 HB3 0.26 -0.02 0.12 -0.04 3.06 3.37 2k27A12 PHE 103 HD2 0.08 -0.02 0.03 -0.04 7.28 7.32 2k27A12 PHE 103 HE2 0.04 0.03 0.00 -0.04 7.38 7.41 2k27A12 PHE 103 HZ 0.04 0.02 -0.01 -0.04 7.32 7.32 2k27A12 ALA 104 H 0.16 0.24 0.15 -0.55 8.40 8.39 2k27A12 ALA 104 HA -0.06 0.14 0.31 -0.75 4.34 3.99 2k27A12 ALA 104 HB3 -0.21 0.03 0.08 -0.04 1.41 1.26 2k27A12 TRP 105 H -0.04 0.09 -0.12 -0.55 7.97 7.36 2k27A12 TRP 105 HA 0.00 0.05 0.38 -0.75 4.62 4.31 2k27A12 TRP 105 HB2 0.06 -0.06 0.06 -0.04 3.23 3.25 2k27A12 TRP 105 HB3 0.01 0.07 0.01 -0.04 3.23 3.29 2k27A12 TRP 105 HD1 0.07 -0.04 0.04 -0.04 7.22 7.25 2k27A12 TRP 105 HE1 -0.01 0.06 0.02 -0.04 10.20 10.23 2k27A12 TRP 105 HE3 0.00 0.03 0.02 -0.04 7.59 7.60 2k27A12 TRP 105 HZ2 -0.01 0.04 -0.01 -0.04 7.44 7.42 2k27A12 TRP 105 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.11 2k27A12 TRP 105 HH2 -0.00 0.02 -0.00 -0.04 7.19 7.16 2k27A12 GLU 106 H 0.31 0.05 -0.23 -0.55 8.60 8.19 2k27A12 GLU 106 HA 0.10 0.06 0.33 -0.75 4.29 4.04 2k27A12 GLU 106 HB2 0.09 0.09 0.14 -0.04 2.09 2.36 2k27A12 GLU 106 HB3 0.06 0.05 0.02 -0.04 1.99 2.08 2k27A12 GLU 106 HG2 0.36 -0.10 0.07 -0.04 2.34 2.63 2k27A12 GLU 106 HG3 0.29 0.02 0.06 -0.04 2.34 2.67 2k27A12 ILE 107 H -0.05 0.62 -0.08 -0.55 8.25 8.19 2k27A12 ILE 107 HA -0.17 0.05 0.25 -0.75 4.18 3.55 2k27A12 ILE 107 HB -0.25 0.04 -0.05 -0.04 1.89 1.59 2k27A12 ILE 107 HG12 -0.08 -0.03 -0.07 -0.04 1.49 1.27 2k27A12 ILE 107 HG13 -0.07 -0.13 -0.10 -0.04 1.21 0.86 2k27A12 ILE 107 HG23 -0.27 0.03 0.03 -0.04 0.93 0.67 2k27A12 ILE 107 HD13 -0.07 0.01 -0.38 -0.04 0.88 0.39 2k27A12 ARG 108 H -0.24 0.49 -0.27 -0.55 8.46 7.89 2k27A12 ARG 108 HA -0.49 0.01 0.57 -0.75 4.34 3.67 2k27A12 ARG 108 HB2 -0.09 -0.05 0.05 -0.04 1.90 1.77 2k27A12 ARG 108 HB3 -0.11 0.20 0.14 -0.04 1.80 1.99 2k27A12 ARG 108 HG2 -0.01 -0.08 -0.17 -0.04 1.67 1.37 2k27A12 ARG 108 HG3 -0.01 0.03 -0.08 -0.04 1.67 1.57 2k27A12 ARG 108 HD2 0.04 -0.07 0.03 -0.04 3.22 3.19 2k27A12 ARG 108 HD3 -0.00 0.09 -0.02 -0.04 3.22 3.25 2k27A12 ASP 109 H -0.09 0.46 -0.32 -0.55 8.40 7.90 2k27A12 ASP 109 HA -0.01 -0.02 0.42 -0.75 4.63 4.27 2k27A12 ASP 109 HB2 -0.01 0.23 0.13 -0.04 2.71 3.02 2k27A12 ASP 109 HB3 0.00 -0.08 0.15 -0.04 2.70 2.73 2k27A12 ARG 110 H -0.15 0.50 -0.62 -0.55 8.46 7.64 2k27A12 ARG 110 HA -0.01 0.03 0.47 -0.75 4.34 4.08 2k27A12 ARG 110 HB2 -0.08 0.08 0.15 -0.04 1.90 2.01 2k27A12 ARG 110 HB3 0.03 0.02 0.10 -0.04 1.80 1.91 2k27A12 ARG 110 HG2 0.19 0.01 -0.08 -0.04 1.67 1.76 2k27A12 ARG 110 HG3 0.08 -0.06 -0.22 -0.04 1.67 1.43 2k27A12 ARG 110 HD2 0.05 0.00 -0.04 -0.04 3.22 3.20 2k27A12 ARG 110 HD3 0.03 -0.05 0.03 -0.04 3.22 3.19 2k27A12 LEU 111 H 0.04 0.41 -0.17 -0.55 8.37 8.10 2k27A12 LEU 111 HA 0.06 0.05 0.33 -0.75 4.35 4.03 2k27A12 LEU 111 HB2 0.06 0.13 0.12 -0.04 1.64 1.91 2k27A12 LEU 111 HB3 0.05 -0.11 0.00 -0.04 1.64 1.54 2k27A12 LEU 111 HG 0.23 0.03 0.09 -0.04 1.64 1.94 2k27A12 LEU 111 HD13 0.13 0.02 0.06 -0.04 0.93 1.10 2k27A12 LEU 111 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 2k27A12 LEU 112 H 0.02 0.16 -0.25 -0.55 8.37 7.76 2k27A12 LEU 112 HA 0.02 0.10 0.44 -0.75 4.35 4.15 2k27A12 LEU 112 HB2 0.01 0.10 0.11 -0.04 1.64 1.82 2k27A12 LEU 112 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 2k27A12 LEU 112 HG 0.02 0.00 0.01 -0.04 1.64 1.63 2k27A12 LEU 112 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 2k27A12 LEU 112 HD23 0.02 -0.01 -0.30 -0.04 0.89 0.56 2k27A12 ALA 113 H 0.01 0.57 -0.08 -0.55 8.40 8.36 2k27A12 ALA 113 HA 0.01 0.01 0.38 -0.75 4.34 3.98 2k27A12 ALA 113 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 2k27A12 GLU 114 H 0.02 0.57 -0.08 -0.55 8.60 8.57 2k27A12 GLU 114 HA 0.01 0.04 0.46 -0.75 4.29 4.04 2k27A12 GLU 114 HB2 0.03 0.02 0.04 -0.04 2.09 2.13 2k27A12 GLU 114 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.91 2k27A12 GLU 114 HG2 0.02 0.06 0.06 -0.04 2.34 2.44 2k27A12 GLU 114 HG3 0.03 -0.06 -0.03 -0.04 2.34 2.24 2k27A12 GLY 115 H 0.02 0.23 -0.36 -0.55 8.43 7.78 2k27A12 GLY 115 HA2 0.01 0.04 0.31 -0.51 4.01 3.87 2k27A12 GLY 115 HA3 0.01 0.07 0.54 -0.51 4.01 4.13 2k27A12 VAL 116 H 0.02 0.54 0.23 -0.55 8.24 8.48 2k27A12 VAL 116 HA 0.01 0.14 0.66 -0.75 4.13 4.19 2k27A12 VAL 116 HB 0.03 -0.09 0.12 -0.04 2.12 2.15 2k27A12 VAL 116 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 2k27A12 VAL 116 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84 2k27A12 CYS 117 H 0.02 0.16 0.05 -0.55 8.50 8.19 2k27A12 CYS 117 HA 0.01 0.17 0.62 -0.75 4.58 4.62 2k27A12 CYS 117 HB2 0.02 -0.09 0.01 -0.04 2.97 2.86 2k27A12 CYS 117 HB3 0.02 0.06 -0.26 -0.04 2.97 2.75 2k27A12 ASP 118 H 0.01 0.10 0.10 -0.55 8.40 8.06 2k27A12 ASP 118 HA 0.01 0.22 0.50 -0.75 4.63 4.61 2k27A12 ASP 118 HB2 0.01 -0.26 0.09 -0.04 2.71 2.52 2k27A12 ASP 118 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 2k27A12 ASN 119 H 0.01 0.20 0.17 -0.55 8.53 8.36 2k27A12 ASN 119 HA 0.02 0.12 0.39 -0.75 4.76 4.53 2k27A12 ASN 119 HB2 0.02 0.05 0.11 -0.04 2.88 3.02 2k27A12 ASN 119 HB3 0.01 0.03 0.14 -0.04 2.79 2.94 2k27A12 ASN 119 HD21 0.01 -0.08 0.13 -0.04 7.03 7.05 2k27A12 ASN 119 HD22 0.01 0.04 0.00 -0.04 7.74 7.76 2k27A12 ASP 120 H 0.01 -0.09 -0.34 -0.55 8.40 7.43 2k27A12 ASP 120 HA 0.02 0.19 0.65 -0.75 4.63 4.73 2k27A12 ASP 120 HB2 0.01 -0.08 0.06 -0.04 2.71 2.66 2k27A12 ASP 120 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 2k27A12 THR 121 H 0.01 -0.12 -0.08 -0.55 8.28 7.55 2k27A12 THR 121 HA 0.01 0.11 0.28 -0.75 4.39 4.04 2k27A12 THR 121 HB 0.01 0.05 0.08 -0.04 4.32 4.42 2k27A12 THR 121 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 2k27A12 VAL 122 H 0.02 0.22 -0.39 -0.55 8.24 7.54 2k27A12 VAL 122 HA 0.03 -0.03 0.39 -0.75 4.13 3.76 2k27A12 VAL 122 HB 0.03 0.06 -0.03 -0.04 2.12 2.14 2k27A12 VAL 122 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.71 2k27A12 VAL 122 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.88 2k27A12 PRO 123 HA 0.01 0.12 0.39 -0.51 4.44 4.45 2k27A12 PRO 123 HB2 0.01 -0.03 0.10 -0.04 2.28 2.32 2k27A12 PRO 123 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2k27A12 PRO 123 HG2 0.08 0.03 -0.00 -0.04 2.03 2.10 2k27A12 PRO 123 HG3 0.05 0.02 0.08 -0.04 2.03 2.14 2k27A12 PRO 123 HD2 0.07 0.07 0.19 -0.04 3.68 3.97 2k27A12 PRO 123 HD3 0.04 0.15 0.21 -0.04 3.65 4.00 2k27A12 SER 124 H -0.01 0.09 0.17 -0.55 8.46 8.16 2k27A12 SER 124 HA -0.02 0.13 0.45 -0.75 4.49 4.30 2k27A12 SER 124 HB2 -0.03 -0.01 0.17 -0.04 3.95 4.04 2k27A12 SER 124 HB3 -0.05 -0.17 0.05 -0.04 3.93 3.72 2k27A12 VAL 125 H -0.10 0.19 0.20 -0.55 8.24 7.99 2k27A12 VAL 125 HA -0.20 0.17 0.59 -0.75 4.13 3.94 2k27A12 VAL 125 HB -0.50 -0.01 0.11 -0.04 2.12 1.68 2k27A12 VAL 125 HG13 -1.16 -0.01 -0.15 -0.04 0.97 -0.39 2k27A12 VAL 125 HG23 -0.06 0.06 0.05 -0.04 0.95 0.95 2k27A12 SER 126 H -0.18 0.10 0.00 -0.55 8.46 7.84 2k27A12 SER 126 HA -0.19 0.10 0.35 -0.75 4.49 3.99 2k27A12 SER 126 HB2 -0.06 -0.01 0.04 -0.04 3.95 3.88 2k27A12 SER 126 HB3 -0.05 0.09 0.04 -0.04 3.93 3.96 2k27A12 SER 127 H -0.08 0.04 -0.52 -0.55 8.46 7.36 2k27A12 SER 127 HA -0.04 0.12 0.39 -0.75 4.49 4.20 2k27A12 SER 127 HB2 -0.03 0.07 0.03 -0.04 3.95 3.97 2k27A12 SER 127 HB3 -0.03 -0.00 0.08 -0.04 3.93 3.93 2k27A12 ILE 128 H -0.04 0.31 -0.04 -0.55 8.25 7.93 2k27A12 ILE 128 HA -0.02 0.03 0.36 -0.75 4.18 3.79 2k27A12 ILE 128 HB 0.09 0.01 0.06 -0.04 1.89 2.01 2k27A12 ILE 128 HG12 -0.07 0.08 0.21 -0.04 1.49 1.66 2k27A12 ILE 128 HG13 -0.09 -0.01 -0.02 -0.04 1.21 1.06 2k27A12 ILE 128 HG23 0.07 0.03 0.05 -0.04 0.93 1.04 2k27A12 ILE 128 HD13 0.05 0.01 -0.03 -0.04 0.88 0.87 2k27A12 ASN 129 H -0.13 0.51 -0.33 -0.55 8.53 8.03 2k27A12 ASN 129 HA -0.08 0.01 0.45 -0.75 4.76 4.39 2k27A12 ASN 129 HB2 -0.30 -0.04 0.06 -0.04 2.88 2.55 2k27A12 ASN 129 HB3 -0.17 0.08 0.11 -0.04 2.79 2.76 2k27A12 ASN 129 HD21 -0.05 0.07 -0.15 -0.04 7.03 6.86 2k27A12 ASN 129 HD22 -0.01 0.00 -0.08 -0.04 7.74 7.61 2k27A12 ARG 130 H -0.06 0.50 -0.06 -0.55 8.46 8.28 2k27A12 ARG 130 HA -0.02 -0.01 0.46 -0.75 4.34 4.02 2k27A12 ARG 130 HB2 -0.03 0.13 0.24 -0.04 1.90 2.19 2k27A12 ARG 130 HB3 -0.02 -0.05 0.05 -0.04 1.80 1.74 2k27A12 ARG 130 HG2 -0.04 0.04 0.14 -0.04 1.67 1.77 2k27A12 ARG 130 HG3 -0.02 -0.06 0.06 -0.04 1.67 1.60 2k27A12 ARG 130 HD2 -0.01 -0.00 0.04 -0.04 3.22 3.20 2k27A12 ARG 130 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.21 2k27A12 ILE 131 H -0.03 0.47 -0.23 -0.55 8.25 7.91 2k27A12 ILE 131 HA -0.02 0.02 0.45 -0.75 4.18 3.87 2k27A12 ILE 131 HB -0.02 0.10 0.15 -0.04 1.89 2.08 2k27A12 ILE 131 HG12 -0.03 0.05 -0.23 -0.04 1.49 1.24 2k27A12 ILE 131 HG13 -0.03 -0.05 -0.03 -0.04 1.21 1.05 2k27A12 ILE 131 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2k27A12 ILE 131 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.72 2k27A12 ILE 132 H -0.02 0.61 -0.00 -0.55 8.25 8.29 2k27A12 ILE 132 HA -0.00 -0.02 0.39 -0.75 4.18 3.79 2k27A12 ILE 132 HB -0.01 0.10 0.23 -0.04 1.89 2.17 2k27A12 ILE 132 HG12 0.02 0.01 0.06 -0.04 1.49 1.54 2k27A12 ILE 132 HG13 0.01 0.02 0.12 -0.04 1.21 1.32 2k27A12 ILE 132 HG23 0.02 -0.00 -0.03 -0.04 0.93 0.87 2k27A12 ILE 132 HD13 0.03 -0.04 -0.06 -0.04 0.88 0.78 2k27A12 ARG 133 H -0.01 0.49 -0.21 -0.55 8.46 8.17 2k27A12 ARG 133 HA -0.01 0.00 0.27 -0.75 4.34 3.85 2k27A12 ARG 133 HB2 -0.01 0.15 0.15 -0.04 1.90 2.15 2k27A12 ARG 133 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 2k27A12 ARG 133 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.62 2k27A12 ARG 133 HG3 -0.01 0.16 -0.01 -0.04 1.67 1.78 2k27A12 ARG 133 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2k27A12 ARG 133 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 2k27A12 THR 134 H -0.01 0.42 -0.13 -0.55 8.28 8.01 2k27A12 THR 134 HA -0.01 -0.01 0.32 -0.75 4.39 3.94 2k27A12 THR 134 HB -0.01 -0.06 0.08 -0.04 4.32 4.29 2k27A12 THR 134 HG23 -0.01 0.02 0.06 -0.04 1.22 1.25 2k27A12 LYS 135 H -0.01 0.29 -0.43 -0.55 8.42 7.73 2k27A12 LYS 135 HA -0.01 0.00 0.61 -0.75 4.32 4.17 2k27A12 LYS 135 HB2 -0.00 0.12 0.17 -0.04 1.87 2.12 2k27A12 LYS 135 HB3 -0.00 -0.03 -0.00 -0.04 1.79 1.71 2k27A12 LYS 135 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.34 2k27A12 LYS 135 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.38 2k27A12 LYS 135 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 2k27A12 LYS 135 HD3 -0.01 0.00 -0.19 -0.04 1.68 1.43 2k27A12 LYS 135 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.86 2k27A12 LYS 135 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 2k27A12 VAL 136 H -0.00 0.67 0.03 -0.55 8.24 8.38 2k27A12 VAL 136 HA -0.01 0.04 0.55 -0.75 4.13 3.94 2k27A12 VAL 136 HB 0.00 0.15 -0.11 -0.04 2.12 2.12 2k27A12 VAL 136 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.90 2k27A12 VAL 136 HG23 -0.01 -0.04 -0.05 -0.04 0.95 0.81 2k27A12 GLN 137 H -0.02 0.26 0.03 -0.55 8.47 8.19 2k27A12 GLN 137 HA -0.02 0.12 0.65 -0.75 4.36 4.36 2k27A12 GLN 137 HB2 -0.01 -0.04 0.17 -0.04 2.15 2.23 2k27A12 GLN 137 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.06 2k27A12 GLN 137 HG2 -0.01 0.12 0.10 -0.04 2.40 2.57 2k27A12 GLN 137 HG3 -0.02 0.02 0.15 -0.04 2.39 2.50 2k27A12 GLN 137 HE21 -0.02 0.04 0.17 -0.04 6.97 7.11 2k27A12 GLN 137 HE22 -0.01 -0.04 0.05 -0.04 7.69 7.65 2k27A12 GLN 138 H -0.08 0.20 -0.33 -0.55 8.47 7.72 2k27A12 GLN 138 HA -0.15 0.19 0.77 -0.75 4.36 4.42 2k27A12 GLN 138 HB2 -0.13 -0.01 0.10 -0.04 2.15 2.07 2k27A12 GLN 138 HB3 -0.21 0.01 0.10 -0.04 2.02 1.88 2k27A12 GLN 138 HG2 -0.07 0.08 -0.09 -0.04 2.40 2.28 2k27A12 GLN 138 HG3 -0.05 -0.13 -0.25 -0.04 2.39 1.91 2k27A12 GLN 138 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 2k27A12 GLN 138 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.63 2k27A12 PRO 139 HA -0.26 0.07 0.54 -0.51 4.44 4.28 2k27A12 PRO 139 HB2 -0.03 0.08 -0.02 -0.04 2.28 2.27 2k27A12 PRO 139 HB3 -0.03 -0.00 0.06 -0.04 2.02 2.01 2k27A12 PRO 139 HG2 -0.07 0.03 -0.03 -0.04 2.03 1.92 2k27A12 PRO 139 HG3 -0.03 0.00 -0.02 -0.04 2.03 1.94 2k27A12 PRO 139 HD2 -0.11 0.22 0.01 -0.04 3.68 3.76 2k27A12 PRO 139 HD3 -0.08 0.02 -0.33 -0.04 3.65 3.22 2k27A12 PHE 140 H -0.01 0.10 0.18 -0.55 8.34 8.06 2k27A12 PHE 140 HA 0.02 0.16 0.70 -0.75 4.62 4.75 2k27A12 PHE 140 HB2 0.02 -0.03 0.07 -0.04 3.15 3.17 2k27A12 PHE 140 HB3 0.02 0.01 0.04 -0.04 3.06 3.09 2k27A12 PHE 140 HD2 0.02 -0.02 0.03 -0.04 7.28 7.27 2k27A12 PHE 140 HE2 0.01 -0.02 0.00 -0.04 7.38 7.34 2k27A12 PHE 140 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 2k27A12 ASN 141 H 0.16 0.33 0.22 -0.55 8.53 8.69 2k27A12 ASN 141 HA 0.08 0.07 0.50 -0.75 4.76 4.66 2k27A12 ASN 141 HB2 0.04 0.11 -0.19 -0.04 2.88 2.79 2k27A12 ASN 141 HB3 0.04 0.02 -0.07 -0.04 2.79 2.73 2k27A12 ASN 141 HD21 0.02 0.02 -0.07 -0.04 7.03 6.95 2k27A12 ASN 141 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.63 2k27A12 LEU 142 H 0.04 0.16 -0.03 -0.55 8.37 7.99 2k27A12 LEU 142 HA 0.04 0.17 0.66 -0.75 4.35 4.46 2k27A12 LEU 142 HB2 0.04 0.05 -0.11 -0.04 1.64 1.58 2k27A12 LEU 142 HB3 0.03 -0.05 0.09 -0.04 1.64 1.67 2k27A12 LEU 142 HG 0.02 0.02 -0.12 -0.04 1.64 1.52 2k27A12 LEU 142 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 2k27A12 LEU 142 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 2k27A12 PRO 143 HA 0.02 0.07 0.54 -0.51 4.44 4.55 2k27A12 PRO 143 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 2k27A12 PRO 143 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2k27A12 PRO 143 HG2 0.02 0.04 0.06 -0.04 2.03 2.10 2k27A12 PRO 143 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 2k27A12 PRO 143 HD2 0.02 0.14 0.15 -0.04 3.68 3.95 2k27A12 PRO 143 HD3 0.03 0.09 -0.03 -0.04 3.65 3.69 2k27A12 MET 144 H 0.01 0.26 0.26 -0.55 8.47 8.46 2k27A12 MET 144 HA 0.01 0.08 0.53 -0.75 4.52 4.39 2k27A12 MET 144 HB2 0.01 -0.02 0.11 -0.04 2.15 2.21 2k27A12 MET 144 HB3 0.01 0.16 -0.17 -0.04 2.03 1.99 2k27A12 MET 144 HG2 0.01 0.03 -0.08 -0.04 2.63 2.55 2k27A12 MET 144 HG3 0.01 -0.04 -0.22 -0.04 2.56 2.26 2k27A12 MET 144 HE3 0.01 0.04 -0.07 -0.04 2.10 2.04 2k27A12 ASP 145 H 0.01 0.30 0.23 -0.55 8.40 8.39 2k27A12 ASP 145 HA 0.01 0.14 0.60 -0.75 4.63 4.63 2k27A12 ASP 145 HB2 0.01 0.09 -0.13 -0.04 2.71 2.64 2k27A12 ASP 145 HB3 0.01 0.00 -0.04 -0.04 2.70 2.62 2k27A12 SER 146 H 0.00 0.18 0.08 -0.55 8.46 8.18 2k27A12 SER 146 HA 0.00 0.15 0.53 -0.75 4.49 4.42 2k27A12 SER 146 HB2 0.00 0.02 0.11 -0.04 3.95 4.03 2k27A12 SER 146 HB3 0.00 0.01 0.22 -0.04 3.93 4.12 2k27A12 GLY 147 H 0.00 0.51 -0.11 -0.55 8.43 8.30 2k27A12 GLY 147 HA2 0.00 0.07 0.47 -0.51 4.01 4.04 2k27A12 GLY 147 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 2k27A12 ALA 148 H 0.00 0.50 -0.12 -0.55 8.40 8.23 2k27A12 ALA 148 HA 0.01 0.17 0.76 -0.75 4.34 4.52 2k27A12 ALA 148 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.37 2k27A12 PRO 149 HA 0.01 0.09 0.52 -0.51 4.44 4.54 2k27A12 PRO 149 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 2k27A12 PRO 149 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 2k27A12 PRO 149 HG2 0.01 0.03 -0.03 -0.04 2.03 1.99 2k27A12 PRO 149 HG3 0.01 0.02 -0.00 -0.04 2.03 2.02 2k27A12 PRO 149 HD2 0.01 0.16 0.14 -0.04 3.68 3.95 2k27A12 PRO 149 HD3 0.01 0.07 -0.26 -0.04 3.65 3.42 2k27A12 GLY 150 H 0.01 0.26 0.23 -0.55 8.43 8.38 2k27A12 GLY 150 HA2 0.01 0.06 0.41 -0.51 4.01 3.98 2k27A12 GLY 150 HA3 0.01 0.08 0.35 -0.51 4.01 3.93 2k27A12 GLY 151 H 0.01 0.33 0.23 -0.55 8.43 8.46 2k27A12 GLY 151 HA2 0.01 0.06 0.38 -0.51 4.01 3.95 2k27A12 GLY 151 HA3 0.02 0.07 0.42 -0.51 4.01 4.00 2k27A12 GLY 152 H 0.02 0.30 0.22 -0.55 8.43 8.42 2k27A12 GLY 152 HA2 0.04 0.08 0.41 -0.51 4.01 4.03 2k27A12 GLY 152 HA3 0.02 0.07 0.36 -0.51 4.01 3.94 2k27A12 SER 153 H -0.01 0.29 0.16 -0.55 8.46 8.35 2k27A12 SER 153 HA -0.04 0.06 0.54 -0.75 4.49 4.30 2k27A12 SER 153 HB2 -0.14 0.05 -0.02 -0.04 3.95 3.81 2k27A12 SER 153 HB3 -0.02 0.12 -0.04 -0.04 3.93 3.95 2k27A12 HIS 154 H 0.03 0.15 0.11 -0.55 8.41 8.15 2k27A12 HIS 154 HA -0.07 0.07 0.52 -0.75 4.63 4.39 2k27A12 HIS 154 HB2 -0.04 -0.00 0.08 -0.04 3.26 3.26 2k27A12 HIS 154 HB3 0.03 -0.01 0.15 -0.04 3.20 3.33 2k27A12 HIS 154 HD2 0.07 0.05 -0.01 -0.04 6.97 7.03 2k27A12 HIS 154 HE1 -0.38 -0.02 -0.07 -0.04 7.75 7.24 2k27A12 HIS 155 H 0.13 0.19 0.26 -0.55 8.41 8.44 2k27A12 HIS 155 HA -0.10 0.12 0.81 -0.75 4.63 4.71 2k27A12 HIS 155 HB2 0.05 -0.01 0.15 -0.04 3.26 3.42 2k27A12 HIS 155 HB3 -0.01 0.02 0.06 -0.04 3.20 3.22 2k27A12 HIS 155 HD2 0.05 -0.02 0.08 -0.04 6.97 7.03 2k27A12 HIS 155 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.60 2k27A12 HIS 156 H -0.26 0.33 0.23 -0.55 8.41 8.16 2k27A12 HIS 156 HA 0.00 0.09 0.53 -0.75 4.63 4.49 2k27A12 HIS 156 HB2 -0.08 -0.01 0.06 -0.04 3.26 3.19 2k27A12 HIS 156 HB3 -0.25 0.13 -0.19 -0.04 3.20 2.86 2k27A12 HIS 156 HD2 -0.10 -0.03 -0.25 -0.04 6.97 6.55 2k27A12 HIS 156 HE1 -0.25 0.05 -0.04 -0.04 7.75 7.47 2k27A12 HIS 157 H 0.15 0.30 0.18 -0.55 8.41 8.50 2k27A12 HIS 157 HA -0.07 0.08 0.58 -0.75 4.63 4.46 2k27A12 HIS 157 HB2 -0.10 0.03 -0.14 -0.04 3.26 3.01 2k27A12 HIS 157 HB3 -0.10 0.04 -0.02 -0.04 3.20 3.07 2k27A12 HIS 157 HD2 -0.12 0.03 0.10 -0.04 6.97 6.93 2k27A12 HIS 157 HE1 -0.60 -0.00 0.02 -0.04 7.75 7.12 2k27A12 HIS 158 H -0.91 0.11 0.14 -0.55 8.41 7.20 2k27A12 HIS 158 HA -0.00 0.08 0.52 -0.75 4.63 4.48 2k27A12 HIS 158 HB2 -0.04 -0.03 0.09 -0.04 3.26 3.24 2k27A12 HIS 158 HB3 -0.13 0.03 0.10 -0.04 3.20 3.15 2k27A12 HIS 158 HD2 -0.41 0.01 0.07 -0.04 6.97 6.60 2k27A12 HIS 158 HE1 0.08 0.03 -0.02 -0.04 7.75 7.79 2k27A12 HIS 159 H 0.24 0.11 0.08 -0.55 8.41 8.30 2k27A12 HIS 159 HA 0.08 0.16 0.29 -0.75 4.63 4.40 2k27A12 HIS 159 HB2 0.06 0.02 0.09 -0.04 3.26 3.39 2k27A12 HIS 159 HB3 0.07 -0.00 0.10 -0.04 3.20 3.32 2k27A12 HIS 159 HD2 0.03 -0.00 0.02 -0.04 6.97 6.98 2k27A12 HIS 159 HE1 0.03 0.00 0.01 -0.04 7.75 7.75