============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 8 0.840 -6.159 1.379 -1.307 -99.200 -91.000 TYR 14 0.840 -7.836 -6.533 -5.623 -99.200 -91.000 PHE 16 1.000 -2.987 -3.721 -10.545 -99.200 -91.000 TYR 25 0.840 7.054 -5.055 -4.298 -99.200 -91.000 PHE 26 1.000 -0.833 -8.526 -7.042 -99.200 -91.000 HIS 28 0.900 -4.408 -8.259 -1.411 -99.200 -91.000 PHE 29 1.000 -9.148 -6.358 4.243 -99.200 -91.000 HIS 48 0.900 9.186 1.575 5.168 -99.200 -91.000 PHE 49 1.000 7.044 -1.901 -0.543 -99.200 -91.000 HIS 69 0.900 -1.639 18.541 7.318 -99.200 -91.000 HIS 70 0.900 2.249 20.853 13.381 -99.200 -91.000 HIS 71 0.900 5.501 16.285 13.539 -99.200 -91.000 HIS 72 0.900 10.435 16.795 8.486 -99.200 -91.000 HIS 73 0.900 6.829 17.497 2.882 -99.200 -91.000 HIS 74 0.900 8.035 24.135 7.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kcmA6 MET 1 HA -0.09 -0.06 0.18 -0.75 4.52 3.80 2kcmA6 MET 1 HB2 -0.21 0.00 0.17 -0.04 2.15 2.07 2kcmA6 MET 1 HB3 -0.09 -0.02 0.10 -0.04 2.03 1.97 2kcmA6 MET 1 HG2 -0.11 -0.03 0.03 -0.04 2.63 2.48 2kcmA6 MET 1 HG3 -0.28 0.03 -0.10 -0.04 2.56 2.17 2kcmA6 MET 1 HE3 -0.06 -0.00 0.01 -0.04 2.10 2.01 2kcmA6 LYS 2 H -0.14 0.17 0.13 -0.55 8.42 8.03 2kcmA6 LYS 2 HA -0.60 0.13 0.73 -0.75 4.32 3.83 2kcmA6 LYS 2 HB2 -0.08 -0.02 0.13 -0.04 1.87 1.86 2kcmA6 LYS 2 HB3 -0.11 0.03 0.30 -0.04 1.79 1.97 2kcmA6 LYS 2 HG2 -0.02 -0.01 0.07 -0.04 1.46 1.46 2kcmA6 LYS 2 HG3 -0.37 0.03 -0.01 -0.04 1.46 1.08 2kcmA6 LYS 2 HD2 -0.11 0.10 0.09 -0.04 1.69 1.73 2kcmA6 LYS 2 HD3 -0.04 -0.03 0.05 -0.04 1.68 1.62 2kcmA6 LYS 2 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 2kcmA6 LYS 2 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 2kcmA6 GLY 3 H -0.01 0.37 0.29 -0.55 8.43 8.53 2kcmA6 GLY 3 HA2 0.09 0.06 0.50 -0.51 4.01 4.16 2kcmA6 GLY 3 HA3 0.25 -0.00 0.36 -0.51 4.01 4.10 2kcmA6 LYS 4 H 0.11 0.69 0.25 -0.55 8.42 8.91 2kcmA6 LYS 4 HA 0.07 -0.00 0.89 -0.75 4.32 4.53 2kcmA6 LYS 4 HB2 0.05 0.00 -0.16 -0.04 1.87 1.72 2kcmA6 LYS 4 HB3 0.05 0.00 -0.02 -0.04 1.79 1.79 2kcmA6 LYS 4 HG2 0.05 0.09 -0.37 -0.04 1.46 1.19 2kcmA6 LYS 4 HG3 0.04 0.12 -0.24 -0.04 1.46 1.35 2kcmA6 LYS 4 HD2 0.03 0.22 -0.09 -0.04 1.69 1.80 2kcmA6 LYS 4 HD3 0.03 -0.08 -0.11 -0.04 1.68 1.48 2kcmA6 LYS 4 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 2kcmA6 LYS 4 HE3 0.03 -0.04 -0.09 -0.04 2.99 2.85 2kcmA6 VAL 5 H 0.05 0.43 0.15 -0.55 8.24 8.32 2kcmA6 VAL 5 HA 0.05 -0.04 0.65 -0.75 4.13 4.04 2kcmA6 VAL 5 HB 0.02 0.03 0.06 -0.04 2.12 2.19 2kcmA6 VAL 5 HG13 0.05 0.13 0.06 -0.04 0.97 1.17 2kcmA6 VAL 5 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 2kcmA6 VAL 6 H 0.08 0.15 0.35 -0.55 8.24 8.27 2kcmA6 VAL 6 HA 0.06 0.20 0.78 -0.75 4.13 4.42 2kcmA6 VAL 6 HB 0.05 0.02 -0.02 -0.04 2.12 2.14 2kcmA6 VAL 6 HG13 0.10 0.02 -0.21 -0.04 0.97 0.85 2kcmA6 VAL 6 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 2kcmA6 SER 7 H 0.14 0.39 0.25 -0.55 8.46 8.69 2kcmA6 SER 7 HA 0.11 0.14 0.68 -0.75 4.49 4.66 2kcmA6 SER 7 HB2 0.27 -0.08 0.05 -0.04 3.95 4.14 2kcmA6 SER 7 HB3 0.16 -0.02 0.00 -0.04 3.93 4.03 2kcmA6 TYR 8 H 0.12 0.26 0.01 -0.55 8.29 8.13 2kcmA6 TYR 8 HA 0.01 0.01 0.51 -0.75 4.56 4.33 2kcmA6 TYR 8 HB2 0.02 0.10 -0.17 -0.04 3.06 2.97 2kcmA6 TYR 8 HB3 0.02 -0.01 -0.09 -0.04 2.98 2.86 2kcmA6 TYR 8 HD2 0.00 -0.04 -0.20 -0.04 7.15 6.87 2kcmA6 TYR 8 HE2 0.01 0.12 -0.27 -0.04 6.85 6.67 2kcmA6 LEU 9 H -0.34 0.28 -0.10 -0.55 8.37 7.66 2kcmA6 LEU 9 HA -0.32 0.20 0.90 -0.75 4.35 4.37 2kcmA6 LEU 9 HB2 -0.23 0.05 0.14 -0.04 1.64 1.55 2kcmA6 LEU 9 HB3 -0.18 -0.04 0.07 -0.04 1.64 1.45 2kcmA6 LEU 9 HG -0.07 -0.11 -0.26 -0.04 1.64 1.16 2kcmA6 LEU 9 HD13 -0.05 0.03 -0.02 -0.04 0.93 0.85 2kcmA6 LEU 9 HD23 -0.07 0.08 -0.07 -0.04 0.89 0.78 2kcmA6 ALA 10 H -0.35 0.27 0.10 -0.55 8.40 7.88 2kcmA6 ALA 10 HA -0.33 0.10 0.35 -0.75 4.34 3.71 2kcmA6 ALA 10 HB3 -0.13 0.04 0.06 -0.04 1.41 1.35 2kcmA6 ALA 11 H -0.21 0.01 -0.34 -0.55 8.40 7.32 2kcmA6 ALA 11 HA -0.12 0.11 0.39 -0.75 4.34 3.96 2kcmA6 ALA 11 HB3 -0.12 0.01 0.05 -0.04 1.41 1.30 2kcmA6 LYS 12 H -0.29 0.15 -0.25 -0.55 8.42 7.47 2kcmA6 LYS 12 HA -0.29 0.18 0.74 -0.75 4.32 4.19 2kcmA6 LYS 12 HB2 -0.59 0.16 0.20 -0.04 1.87 1.60 2kcmA6 LYS 12 HB3 -1.28 0.01 0.20 -0.04 1.79 0.67 2kcmA6 LYS 12 HG2 -0.22 0.05 -0.02 -0.04 1.46 1.22 2kcmA6 LYS 12 HG3 -0.22 -0.12 -0.04 -0.04 1.46 1.03 2kcmA6 LYS 12 HD2 -0.23 0.02 0.04 -0.04 1.69 1.49 2kcmA6 LYS 12 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.55 2kcmA6 LYS 12 HE2 -0.14 -0.09 0.04 -0.04 2.99 2.76 2kcmA6 LYS 12 HE3 -0.24 0.18 0.12 -0.04 2.99 3.00 2kcmA6 LYS 13 H -0.27 0.13 -0.48 -0.55 8.42 7.25 2kcmA6 LYS 13 HA -0.05 -0.03 0.34 -0.75 4.32 3.83 2kcmA6 LYS 13 HB2 0.16 0.21 0.14 -0.04 1.87 2.33 2kcmA6 LYS 13 HB3 0.19 -0.19 0.17 -0.04 1.79 1.93 2kcmA6 LYS 13 HG2 -0.11 0.04 -0.55 -0.04 1.46 0.80 2kcmA6 LYS 13 HG3 -0.04 -0.04 -0.10 -0.04 1.46 1.23 2kcmA6 LYS 13 HD2 -0.35 -0.12 0.05 -0.04 1.69 1.23 2kcmA6 LYS 13 HD3 -0.15 0.15 0.10 -0.04 1.68 1.75 2kcmA6 LYS 13 HE2 -0.13 0.11 0.01 -0.04 2.99 2.94 2kcmA6 LYS 13 HE3 -0.19 -0.06 -0.01 -0.04 2.99 2.70 2kcmA6 TYR 14 H -0.56 0.05 -1.20 -0.55 8.29 6.03 2kcmA6 TYR 14 HA 0.03 0.15 0.69 -0.75 4.56 4.68 2kcmA6 TYR 14 HB2 -0.33 -0.13 0.18 -0.04 3.06 2.74 2kcmA6 TYR 14 HB3 -0.63 -0.01 -0.02 -0.04 2.98 2.28 2kcmA6 TYR 14 HD2 -0.19 0.01 -0.17 -0.04 7.15 6.75 2kcmA6 TYR 14 HE2 -0.05 -0.03 0.02 -0.04 6.85 6.75 2kcmA6 GLY 15 H 0.15 0.11 0.12 -0.55 8.43 8.26 2kcmA6 GLY 15 HA2 -0.07 0.14 0.66 -0.51 4.01 4.23 2kcmA6 GLY 15 HA3 0.08 -0.02 0.31 -0.51 4.01 3.87 2kcmA6 PHE 16 H 0.20 0.70 0.34 -0.55 8.34 9.03 2kcmA6 PHE 16 HA 0.02 0.16 0.81 -0.75 4.62 4.85 2kcmA6 PHE 16 HB2 0.04 -0.06 0.01 -0.04 3.15 3.09 2kcmA6 PHE 16 HB3 -0.02 0.03 0.04 -0.04 3.06 3.07 2kcmA6 PHE 16 HD2 -0.01 -0.07 -0.09 -0.04 7.28 7.07 2kcmA6 PHE 16 HE2 0.12 -0.02 -0.03 -0.04 7.38 7.41 2kcmA6 PHE 16 HZ 0.17 -0.01 -0.02 -0.04 7.32 7.42 2kcmA6 ILE 17 H 0.08 0.23 0.26 -0.55 8.25 8.27 2kcmA6 ILE 17 HA 0.08 -0.09 1.01 -0.75 4.18 4.42 2kcmA6 ILE 17 HB -0.00 0.06 0.11 -0.04 1.89 2.01 2kcmA6 ILE 17 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.35 2kcmA6 ILE 17 HG13 0.03 -0.09 -0.58 -0.04 1.21 0.52 2kcmA6 ILE 17 HG23 0.00 0.03 -0.29 -0.04 0.93 0.63 2kcmA6 ILE 17 HD13 -0.12 0.02 -0.30 -0.04 0.88 0.44 2kcmA6 GLN 18 H 0.07 0.52 0.27 -0.55 8.47 8.79 2kcmA6 GLN 18 HA 0.04 0.10 0.80 -0.75 4.36 4.55 2kcmA6 GLN 18 HB2 0.04 -0.05 -0.02 -0.04 2.15 2.08 2kcmA6 GLN 18 HB3 0.05 0.06 0.16 -0.04 2.02 2.25 2kcmA6 GLN 18 HG2 0.05 0.12 -0.23 -0.04 2.40 2.30 2kcmA6 GLN 18 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.31 2kcmA6 GLN 18 HE21 0.02 0.06 -0.05 -0.04 6.97 6.95 2kcmA6 GLN 18 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.61 2kcmA6 GLY 19 H 0.10 0.25 -0.12 -0.55 8.43 8.11 2kcmA6 GLY 19 HA2 0.28 0.04 0.47 -0.51 4.01 4.29 2kcmA6 GLY 19 HA3 0.32 0.14 0.35 -0.51 4.01 4.31 2kcmA6 ASP 20 H 0.14 0.52 0.34 -0.55 8.40 8.84 2kcmA6 ASP 20 HA 0.05 0.09 0.45 -0.75 4.63 4.46 2kcmA6 ASP 20 HB2 0.02 -0.03 0.04 -0.04 2.71 2.70 2kcmA6 ASP 20 HB3 0.03 0.03 0.03 -0.04 2.70 2.74 2kcmA6 ASP 21 H 0.10 0.09 -0.14 -0.55 8.40 7.90 2kcmA6 ASP 21 HA 0.03 0.19 0.58 -0.75 4.63 4.68 2kcmA6 ASP 21 HB2 0.05 0.03 0.05 -0.04 2.71 2.80 2kcmA6 ASP 21 HB3 0.08 -0.04 0.01 -0.04 2.70 2.71 2kcmA6 GLY 22 H 0.06 0.31 -0.90 -0.55 8.43 7.36 2kcmA6 GLY 22 HA2 0.02 0.06 0.19 -0.51 4.01 3.76 2kcmA6 GLY 22 HA3 0.01 0.13 0.51 -0.51 4.01 4.14 2kcmA6 GLU 23 H 0.07 -0.07 -0.31 -0.55 8.60 7.75 2kcmA6 GLU 23 HA -0.13 0.16 0.75 -0.75 4.29 4.31 2kcmA6 GLU 23 HB2 0.19 -0.10 0.04 -0.04 2.09 2.17 2kcmA6 GLU 23 HB3 -0.27 0.10 -0.05 -0.04 1.99 1.73 2kcmA6 GLU 23 HG2 0.04 0.01 -0.32 -0.04 2.34 2.02 2kcmA6 GLU 23 HG3 0.07 0.01 -0.07 -0.04 2.34 2.30 2kcmA6 SER 24 H -0.26 0.17 0.16 -0.55 8.46 7.98 2kcmA6 SER 24 HA -0.15 0.22 0.62 -0.75 4.49 4.42 2kcmA6 SER 24 HB2 -0.17 -0.03 0.13 -0.04 3.95 3.84 2kcmA6 SER 24 HB3 -0.13 0.02 0.13 -0.04 3.93 3.90 2kcmA6 TYR 25 H -0.13 0.23 0.19 -0.55 8.29 8.03 2kcmA6 TYR 25 HA -0.22 0.20 0.53 -0.75 4.56 4.31 2kcmA6 TYR 25 HB2 -0.41 -0.06 -0.14 -0.04 3.06 2.40 2kcmA6 TYR 25 HB3 -0.34 -0.02 -0.21 -0.04 2.98 2.37 2kcmA6 TYR 25 HD2 -0.13 -0.08 -0.35 -0.04 7.15 6.55 2kcmA6 TYR 25 HE2 0.09 -0.08 -0.09 -0.04 6.85 6.73 2kcmA6 PHE 26 H 0.03 0.32 0.21 -0.55 8.34 8.35 2kcmA6 PHE 26 HA -0.05 0.10 0.55 -0.75 4.62 4.47 2kcmA6 PHE 26 HB2 0.04 -0.02 0.21 -0.04 3.15 3.34 2kcmA6 PHE 26 HB3 0.16 0.01 -0.02 -0.04 3.06 3.17 2kcmA6 PHE 26 HD2 -0.13 0.09 0.09 -0.04 7.28 7.28 2kcmA6 PHE 26 HE2 -0.08 0.03 0.01 -0.04 7.38 7.29 2kcmA6 PHE 26 HZ 0.04 0.01 0.01 -0.04 7.32 7.34 2kcmA6 LEU 27 H 0.16 0.15 0.12 -0.55 8.37 8.25 2kcmA6 LEU 27 HA 0.08 0.16 0.83 -0.75 4.35 4.66 2kcmA6 LEU 27 HB2 0.04 0.06 -0.11 -0.04 1.64 1.58 2kcmA6 LEU 27 HB3 0.15 -0.17 0.11 -0.04 1.64 1.69 2kcmA6 LEU 27 HG -0.06 0.03 -0.09 -0.04 1.64 1.48 2kcmA6 LEU 27 HD13 -0.30 -0.01 -0.13 -0.04 0.93 0.46 2kcmA6 LEU 27 HD23 -0.00 0.02 -0.38 -0.04 0.89 0.48 2kcmA6 HIS 28 H 0.16 0.24 0.10 -0.55 8.41 8.37 2kcmA6 HIS 28 HA 0.20 0.34 0.93 -0.75 4.63 5.34 2kcmA6 HIS 28 HB2 -0.04 0.04 0.04 -0.04 3.26 3.27 2kcmA6 HIS 28 HB3 -0.12 -0.14 0.01 -0.04 3.20 2.90 2kcmA6 HIS 28 HD2 0.02 -0.02 0.01 -0.04 6.97 6.92 2kcmA6 HIS 28 HE1 -0.41 -0.01 -0.08 -0.04 7.75 7.20 2kcmA6 PHE 29 H 0.43 0.33 0.19 -0.55 8.34 8.75 2kcmA6 PHE 29 HA 0.07 0.10 0.40 -0.75 4.62 4.44 2kcmA6 PHE 29 HB2 0.07 0.02 0.09 -0.04 3.15 3.28 2kcmA6 PHE 29 HB3 0.10 0.10 0.17 -0.04 3.06 3.39 2kcmA6 PHE 29 HD2 0.07 0.04 -0.02 -0.04 7.28 7.34 2kcmA6 PHE 29 HE2 0.06 0.03 -0.00 -0.04 7.38 7.43 2kcmA6 PHE 29 HZ 0.04 0.03 0.00 -0.04 7.32 7.35 2kcmA6 SER 30 H -1.16 0.07 -0.12 -0.55 8.46 6.71 2kcmA6 SER 30 HA -0.56 0.11 0.40 -0.75 4.49 3.69 2kcmA6 SER 30 HB2 -0.46 -0.05 0.03 -0.04 3.95 3.43 2kcmA6 SER 30 HB3 -0.33 0.06 -0.01 -0.04 3.93 3.61 2kcmA6 GLU 31 H -0.13 0.04 -0.50 -0.55 8.60 7.46 2kcmA6 GLU 31 HA -0.07 0.09 0.37 -0.75 4.29 3.93 2kcmA6 GLU 31 HB2 0.02 0.11 0.07 -0.04 2.09 2.24 2kcmA6 GLU 31 HB3 -0.01 -0.06 0.15 -0.04 1.99 2.04 2kcmA6 GLU 31 HG2 -0.07 0.03 0.02 -0.04 2.34 2.27 2kcmA6 GLU 31 HG3 -0.08 -0.13 -0.02 -0.04 2.34 2.06 2kcmA6 LEU 32 H -0.05 0.27 -1.03 -0.55 8.37 7.01 2kcmA6 LEU 32 HA 0.01 -0.02 0.53 -0.75 4.35 4.12 2kcmA6 LEU 32 HB2 0.05 0.14 -0.06 -0.04 1.64 1.73 2kcmA6 LEU 32 HB3 0.04 -0.11 -0.11 -0.04 1.64 1.42 2kcmA6 LEU 32 HG 0.05 0.06 0.04 -0.04 1.64 1.75 2kcmA6 LEU 32 HD13 0.11 -0.03 -0.13 -0.04 0.93 0.84 2kcmA6 LEU 32 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 2kcmA6 LEU 33 H 0.02 0.16 0.16 -0.55 8.37 8.16 2kcmA6 LEU 33 HA 0.00 0.11 0.40 -0.75 4.35 4.12 2kcmA6 LEU 33 HB2 0.01 -0.05 0.14 -0.04 1.64 1.71 2kcmA6 LEU 33 HB3 0.01 0.00 0.03 -0.04 1.64 1.65 2kcmA6 LEU 33 HG 0.02 -0.03 0.13 -0.04 1.64 1.71 2kcmA6 LEU 33 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2kcmA6 LEU 33 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2kcmA6 ASP 34 H 0.02 0.09 -0.12 -0.55 8.40 7.84 2kcmA6 ASP 34 HA 0.03 0.23 0.89 -0.75 4.63 5.02 2kcmA6 ASP 34 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 2kcmA6 ASP 34 HB3 0.02 -0.08 0.05 -0.04 2.70 2.66 2kcmA6 LYS 35 H 0.05 0.29 0.08 -0.55 8.42 8.29 2kcmA6 LYS 35 HA 0.12 0.14 0.31 -0.75 4.32 4.13 2kcmA6 LYS 35 HB2 0.06 -0.02 0.05 -0.04 1.87 1.92 2kcmA6 LYS 35 HB3 0.10 0.03 0.06 -0.04 1.79 1.94 2kcmA6 LYS 35 HG2 0.07 0.00 0.12 -0.04 1.46 1.60 2kcmA6 LYS 35 HG3 0.08 0.03 0.05 -0.04 1.46 1.57 2kcmA6 LYS 35 HD2 0.26 -0.03 0.01 -0.04 1.69 1.88 2kcmA6 LYS 35 HD3 0.13 0.09 -0.03 -0.04 1.68 1.83 2kcmA6 LYS 35 HE2 0.07 0.06 0.02 -0.04 2.99 3.10 2kcmA6 LYS 35 HE3 0.15 -0.03 0.01 -0.04 2.99 3.08 2kcmA6 LYS 36 H 0.04 0.02 -0.65 -0.55 8.42 7.28 2kcmA6 LYS 36 HA 0.03 0.09 0.42 -0.75 4.32 4.11 2kcmA6 LYS 36 HB2 0.02 0.00 -0.01 -0.04 1.87 1.85 2kcmA6 LYS 36 HB3 0.02 0.05 0.02 -0.04 1.79 1.84 2kcmA6 LYS 36 HG2 0.03 -0.10 0.00 -0.04 1.46 1.35 2kcmA6 LYS 36 HG3 0.02 0.05 0.00 -0.04 1.46 1.49 2kcmA6 LYS 36 HD2 0.02 0.04 0.01 -0.04 1.69 1.71 2kcmA6 LYS 36 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 2kcmA6 LYS 36 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2kcmA6 LYS 36 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 2kcmA6 ASP 37 H 0.04 0.63 -0.13 -0.55 8.40 8.39 2kcmA6 ASP 37 HA 0.02 0.05 0.36 -0.75 4.63 4.30 2kcmA6 ASP 37 HB2 0.03 0.11 0.07 -0.04 2.71 2.89 2kcmA6 ASP 37 HB3 0.02 0.02 0.04 -0.04 2.70 2.73 2kcmA6 GLU 38 H 0.06 0.36 -0.84 -0.55 8.60 7.63 2kcmA6 GLU 38 HA 0.07 0.03 0.41 -0.75 4.29 4.04 2kcmA6 GLU 38 HB2 0.15 -0.03 0.12 -0.04 2.09 2.29 2kcmA6 GLU 38 HB3 0.08 0.13 0.12 -0.04 1.99 2.28 2kcmA6 GLU 38 HG2 0.10 0.00 -0.11 -0.04 2.34 2.29 2kcmA6 GLU 38 HG3 0.18 -0.05 0.06 -0.04 2.34 2.49 2kcmA6 GLY 39 H 0.04 0.45 -0.15 -0.55 8.43 8.23 2kcmA6 GLY 39 HA2 0.04 0.11 0.63 -0.51 4.01 4.27 2kcmA6 GLY 39 HA3 0.03 -0.00 0.33 -0.51 4.01 3.86 2kcmA6 LYS 40 H 0.02 0.20 -0.59 -0.55 8.42 7.49 2kcmA6 LYS 40 HA 0.01 0.17 0.75 -0.75 4.32 4.49 2kcmA6 LYS 40 HB2 0.01 -0.00 0.08 -0.04 1.87 1.92 2kcmA6 LYS 40 HB3 0.01 -0.02 0.16 -0.04 1.79 1.90 2kcmA6 LYS 40 HG2 0.01 0.05 -0.07 -0.04 1.46 1.40 2kcmA6 LYS 40 HG3 0.02 0.05 -0.14 -0.04 1.46 1.34 2kcmA6 LYS 40 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 2kcmA6 LYS 40 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.58 2kcmA6 LYS 40 HE2 0.02 -0.03 -0.26 -0.04 2.99 2.67 2kcmA6 LYS 40 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2kcmA6 LEU 41 H 0.02 0.11 -0.48 -0.55 8.37 7.47 2kcmA6 LEU 41 HA -0.04 -0.00 0.36 -0.75 4.35 3.92 2kcmA6 LEU 41 HB2 0.02 0.03 -0.04 -0.04 1.64 1.60 2kcmA6 LEU 41 HB3 -0.24 -0.06 -0.06 -0.04 1.64 1.23 2kcmA6 LEU 41 HG -0.01 0.08 0.12 -0.04 1.64 1.79 2kcmA6 LEU 41 HD13 -0.18 -0.00 -0.02 -0.04 0.93 0.69 2kcmA6 LEU 41 HD23 -0.09 -0.03 -0.12 -0.04 0.89 0.61 2kcmA6 VAL 42 H -0.04 0.14 0.11 -0.55 8.24 7.90 2kcmA6 VAL 42 HA 0.03 0.17 0.83 -0.75 4.13 4.40 2kcmA6 VAL 42 HB 0.01 0.10 -0.10 -0.04 2.12 2.08 2kcmA6 VAL 42 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.85 2kcmA6 VAL 42 HG23 0.02 -0.03 -0.11 -0.04 0.95 0.78 2kcmA6 LYS 43 H 0.05 0.22 0.10 -0.55 8.42 8.24 2kcmA6 LYS 43 HA 0.07 0.12 0.79 -0.75 4.32 4.55 2kcmA6 LYS 43 HB2 0.14 0.02 -0.05 -0.04 1.87 1.94 2kcmA6 LYS 43 HB3 0.07 0.02 0.10 -0.04 1.79 1.93 2kcmA6 LYS 43 HG2 0.06 0.07 -0.28 -0.04 1.46 1.27 2kcmA6 LYS 43 HG3 0.11 -0.07 -0.07 -0.04 1.46 1.39 2kcmA6 LYS 43 HD2 0.08 0.08 0.02 -0.04 1.69 1.83 2kcmA6 LYS 43 HD3 0.05 0.00 -0.02 -0.04 1.68 1.67 2kcmA6 LYS 43 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 2kcmA6 LYS 43 HE3 0.05 0.06 -0.03 -0.04 2.99 3.02 2kcmA6 GLY 44 H 0.05 0.22 0.05 -0.55 8.43 8.21 2kcmA6 GLY 44 HA2 0.04 0.09 0.39 -0.51 4.01 4.02 2kcmA6 GLY 44 HA3 0.03 0.11 0.63 -0.51 4.01 4.27 2kcmA6 SER 45 H 0.03 -0.01 -0.82 -0.55 8.46 7.11 2kcmA6 SER 45 HA 0.02 0.15 0.62 -0.75 4.49 4.52 2kcmA6 SER 45 HB2 0.01 0.04 -0.11 -0.04 3.95 3.85 2kcmA6 SER 45 HB3 -0.00 -0.05 0.10 -0.04 3.93 3.95 2kcmA6 MET 46 H 0.01 0.10 0.14 -0.55 8.47 8.17 2kcmA6 MET 46 HA 0.04 0.04 0.74 -0.75 4.52 4.58 2kcmA6 MET 46 HB2 0.02 -0.04 0.10 -0.04 2.15 2.20 2kcmA6 MET 46 HB3 0.04 0.11 0.13 -0.04 2.03 2.27 2kcmA6 MET 46 HG2 0.03 0.05 0.02 -0.04 2.63 2.69 2kcmA6 MET 46 HG3 0.02 -0.05 0.04 -0.04 2.56 2.53 2kcmA6 MET 46 HE3 0.02 -0.01 0.02 -0.04 2.10 2.09 2kcmA6 VAL 47 H 0.07 0.36 0.28 -0.55 8.24 8.40 2kcmA6 VAL 47 HA 0.07 0.20 0.86 -0.75 4.13 4.51 2kcmA6 VAL 47 HB 0.09 0.04 0.02 -0.04 2.12 2.22 2kcmA6 VAL 47 HG13 0.02 0.00 -0.23 -0.04 0.97 0.72 2kcmA6 VAL 47 HG23 0.14 -0.04 -0.25 -0.04 0.95 0.76 2kcmA6 HIS 48 H 0.14 0.46 0.29 -0.55 8.41 8.76 2kcmA6 HIS 48 HA -0.10 0.12 0.97 -0.75 4.63 4.88 2kcmA6 HIS 48 HB2 -0.04 0.00 -0.04 -0.04 3.26 3.15 2kcmA6 HIS 48 HB3 -0.02 -0.03 0.13 -0.04 3.20 3.24 2kcmA6 HIS 48 HD2 -0.10 -0.02 0.01 -0.04 6.97 6.82 2kcmA6 HIS 48 HE1 -0.09 -0.01 -0.13 -0.04 7.75 7.48 2kcmA6 PHE 49 H -0.97 0.28 0.19 -0.55 8.34 7.29 2kcmA6 PHE 49 HA -0.04 0.26 0.62 -0.75 4.62 4.70 2kcmA6 PHE 49 HB2 -0.12 -0.01 -0.00 -0.04 3.15 2.97 2kcmA6 PHE 49 HB3 -0.10 -0.05 -0.28 -0.04 3.06 2.59 2kcmA6 PHE 49 HD2 -0.23 0.08 -0.42 -0.04 7.28 6.67 2kcmA6 PHE 49 HE2 -0.53 -0.06 -0.23 -0.04 7.38 6.52 2kcmA6 PHE 49 HZ -0.41 -0.04 -0.20 -0.04 7.32 6.63 2kcmA6 ASP 50 H 0.11 0.54 0.22 -0.55 8.40 8.72 2kcmA6 ASP 50 HA -0.16 0.17 0.81 -0.75 4.63 4.70 2kcmA6 ASP 50 HB2 0.04 0.06 0.08 -0.04 2.71 2.85 2kcmA6 ASP 50 HB3 0.01 0.06 0.01 -0.04 2.70 2.74 2kcmA6 PRO 51 HA 0.06 0.02 0.40 -0.51 4.44 4.40 2kcmA6 PRO 51 HB2 0.04 0.02 -0.01 -0.04 2.28 2.28 2kcmA6 PRO 51 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2kcmA6 PRO 51 HG2 -0.00 0.01 0.13 -0.04 2.03 2.13 2kcmA6 PRO 51 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 2kcmA6 PRO 51 HD2 -0.04 0.06 0.25 -0.04 3.68 3.91 2kcmA6 PRO 51 HD3 -0.13 0.21 0.23 -0.04 3.65 3.92 2kcmA6 THR 52 H 0.11 0.15 0.10 -0.55 8.28 8.09 2kcmA6 THR 52 HA 0.05 0.13 0.61 -0.75 4.39 4.43 2kcmA6 THR 52 HB 0.06 0.15 -0.03 -0.04 4.32 4.46 2kcmA6 THR 52 HG23 0.03 -0.04 -0.16 -0.04 1.22 1.00 2kcmA6 PRO 53 HA 0.09 0.07 0.63 -0.51 4.44 4.72 2kcmA6 PRO 53 HB2 0.04 0.06 0.14 -0.04 2.28 2.48 2kcmA6 PRO 53 HB3 0.07 0.01 0.12 -0.04 2.02 2.17 2kcmA6 PRO 53 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 2kcmA6 PRO 53 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 2kcmA6 PRO 53 HD2 0.04 0.11 0.08 -0.04 3.68 3.87 2kcmA6 PRO 53 HD3 0.06 0.11 -0.03 -0.04 3.65 3.74 2kcmA6 THR 54 H 0.07 0.14 0.15 -0.55 8.28 8.10 2kcmA6 THR 54 HA 0.01 0.14 0.42 -0.75 4.39 4.21 2kcmA6 THR 54 HB -0.00 -0.14 -0.04 -0.04 4.32 4.09 2kcmA6 THR 54 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.13 2kcmA6 PRO 55 HA 0.01 0.14 0.36 -0.51 4.44 4.44 2kcmA6 PRO 55 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.26 2kcmA6 PRO 55 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 2kcmA6 PRO 55 HG2 -0.02 0.01 0.02 -0.04 2.03 2.00 2kcmA6 PRO 55 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 2kcmA6 PRO 55 HD2 -0.01 0.06 0.19 -0.04 3.68 3.87 2kcmA6 PRO 55 HD3 -0.00 0.21 0.18 -0.04 3.65 3.99 2kcmA6 LYS 56 H 0.00 0.03 -0.56 -0.55 8.42 7.35 2kcmA6 LYS 56 HA 0.00 0.13 0.47 -0.75 4.32 4.17 2kcmA6 LYS 56 HB2 -0.05 -0.03 0.00 -0.04 1.87 1.75 2kcmA6 LYS 56 HB3 0.01 -0.01 -0.11 -0.04 1.79 1.64 2kcmA6 LYS 56 HG2 -0.01 0.01 0.10 -0.04 1.46 1.53 2kcmA6 LYS 56 HG3 -0.05 0.02 0.06 -0.04 1.46 1.45 2kcmA6 LYS 56 HD2 -0.17 -0.01 -0.01 -0.04 1.69 1.45 2kcmA6 LYS 56 HD3 -0.34 -0.01 -0.02 -0.04 1.68 1.26 2kcmA6 LYS 56 HE2 -0.23 0.00 0.02 -0.04 2.99 2.74 2kcmA6 LYS 56 HE3 -0.13 0.01 0.01 -0.04 2.99 2.84 2kcmA6 GLY 57 H 0.04 0.42 -0.66 -0.55 8.43 7.68 2kcmA6 GLY 57 HA2 0.03 0.02 0.26 -0.51 4.01 3.80 2kcmA6 GLY 57 HA3 0.06 0.12 0.82 -0.51 4.01 4.50 2kcmA6 LEU 58 H 0.09 0.22 -0.01 -0.55 8.37 8.12 2kcmA6 LEU 58 HA 0.06 0.11 0.91 -0.75 4.35 4.68 2kcmA6 LEU 58 HB2 -0.30 -0.05 0.09 -0.04 1.64 1.34 2kcmA6 LEU 58 HB3 -0.52 0.10 0.06 -0.04 1.64 1.24 2kcmA6 LEU 58 HG -0.07 0.11 -0.49 -0.04 1.64 1.15 2kcmA6 LEU 58 HD13 -0.26 -0.01 -0.03 -0.04 0.93 0.59 2kcmA6 LEU 58 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 2kcmA6 ALA 59 H 0.19 0.43 0.33 -0.55 8.40 8.80 2kcmA6 ALA 59 HA 0.21 -0.13 0.93 -0.75 4.34 4.60 2kcmA6 ALA 59 HB3 0.10 0.03 0.00 -0.04 1.41 1.50 2kcmA6 ALA 60 H 0.07 0.26 0.20 -0.55 8.40 8.38 2kcmA6 ALA 60 HA -0.13 0.20 0.67 -0.75 4.34 4.33 2kcmA6 ALA 60 HB3 -0.35 0.02 -0.04 -0.04 1.41 1.00 2kcmA6 LYS 61 H 0.07 0.37 0.18 -0.55 8.42 8.50 2kcmA6 LYS 61 HA 0.02 0.11 0.78 -0.75 4.32 4.47 2kcmA6 LYS 61 HB2 0.02 0.04 -0.25 -0.04 1.87 1.65 2kcmA6 LYS 61 HB3 0.04 0.07 -0.11 -0.04 1.79 1.75 2kcmA6 LYS 61 HG2 0.02 0.00 -0.10 -0.04 1.46 1.34 2kcmA6 LYS 61 HG3 0.00 -0.01 0.10 -0.04 1.46 1.52 2kcmA6 LYS 61 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2kcmA6 LYS 61 HD3 0.01 0.04 -0.08 -0.04 1.68 1.61 2kcmA6 LYS 61 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2kcmA6 LYS 61 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2kcmA6 ALA 62 H 0.02 0.29 0.18 -0.55 8.40 8.34 2kcmA6 ALA 62 HA 0.03 0.03 0.39 -0.75 4.34 4.03 2kcmA6 ALA 62 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 2kcmA6 ILE 63 H 0.04 0.07 -0.13 -0.55 8.25 7.68 2kcmA6 ILE 63 HA 0.13 0.22 0.56 -0.75 4.18 4.34 2kcmA6 ILE 63 HB 0.02 -0.06 -0.03 -0.04 1.89 1.78 2kcmA6 ILE 63 HG12 0.02 0.03 -0.15 -0.04 1.49 1.35 2kcmA6 ILE 63 HG13 0.03 -0.08 -0.26 -0.04 1.21 0.86 2kcmA6 ILE 63 HG23 0.03 0.01 -0.16 -0.04 0.93 0.76 2kcmA6 ILE 63 HD13 -0.03 0.01 -0.12 -0.04 0.88 0.71 2kcmA6 SER 64 H 0.13 0.78 0.44 -0.55 8.46 9.26 2kcmA6 SER 64 HA 0.03 0.08 0.85 -0.75 4.49 4.70 2kcmA6 SER 64 HB2 0.04 0.06 -0.09 -0.04 3.95 3.92 2kcmA6 SER 64 HB3 0.07 0.01 0.08 -0.04 3.93 4.05 2kcmA6 LEU 65 H 0.01 0.15 0.06 -0.55 8.37 8.05 2kcmA6 LEU 65 HA 0.02 0.19 0.87 -0.75 4.35 4.68 2kcmA6 LEU 65 HB2 0.01 -0.05 0.24 -0.04 1.64 1.80 2kcmA6 LEU 65 HB3 0.01 0.10 0.15 -0.04 1.64 1.86 2kcmA6 LEU 65 HG -0.00 0.16 -0.41 -0.04 1.64 1.34 2kcmA6 LEU 65 HD13 -0.01 0.01 -0.24 -0.04 0.93 0.65 2kcmA6 LEU 65 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 2kcmA6 PRO 66 HA -0.01 0.09 0.38 -0.51 4.44 4.39 2kcmA6 PRO 66 HB2 -0.02 0.03 0.13 -0.04 2.28 2.38 2kcmA6 PRO 66 HB3 -0.05 -0.00 0.04 -0.04 2.02 1.96 2kcmA6 PRO 66 HG2 0.02 0.05 -0.09 -0.04 2.03 1.98 2kcmA6 PRO 66 HG3 0.03 0.01 -0.05 -0.04 2.03 1.98 2kcmA6 PRO 66 HD2 0.04 0.16 0.16 -0.04 3.68 4.00 2kcmA6 PRO 66 HD3 0.04 0.11 -0.37 -0.04 3.65 3.40 2kcmA6 LEU 67 H 0.01 0.48 -0.79 -0.55 8.37 7.53 2kcmA6 LEU 67 HA 0.01 0.00 0.31 -0.75 4.35 3.92 2kcmA6 LEU 67 HB2 0.04 -0.03 0.03 -0.04 1.64 1.64 2kcmA6 LEU 67 HB3 0.03 -0.02 0.00 -0.04 1.64 1.61 2kcmA6 LEU 67 HG 0.01 0.14 0.01 -0.04 1.64 1.76 2kcmA6 LEU 67 HD13 0.01 0.05 -0.01 -0.04 0.93 0.94 2kcmA6 LEU 67 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.73 2kcmA6 GLU 68 H 0.02 0.14 0.04 -0.55 8.60 8.26 2kcmA6 GLU 68 HA 0.13 0.03 0.81 -0.75 4.29 4.51 2kcmA6 GLU 68 HB2 0.10 -0.05 0.11 -0.04 2.09 2.22 2kcmA6 GLU 68 HB3 0.23 0.18 -0.06 -0.04 1.99 2.30 2kcmA6 GLU 68 HG2 0.10 -0.05 -0.10 -0.04 2.34 2.25 2kcmA6 GLU 68 HG3 0.05 0.27 -0.43 -0.04 2.34 2.18 2kcmA6 HIS 69 H 0.21 0.06 -0.03 -0.55 8.41 8.11 2kcmA6 HIS 69 HA 0.03 0.17 0.59 -0.75 4.63 4.66 2kcmA6 HIS 69 HB2 0.04 -0.01 0.07 -0.04 3.26 3.32 2kcmA6 HIS 69 HB3 0.09 -0.18 0.19 -0.04 3.20 3.25 2kcmA6 HIS 69 HD2 0.09 -0.06 -0.08 -0.04 6.97 6.87 2kcmA6 HIS 69 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.71 2kcmA6 HIS 70 H 0.33 -0.03 0.11 -0.55 8.41 8.27 2kcmA6 HIS 70 HA -0.10 0.10 0.45 -0.75 4.63 4.33 2kcmA6 HIS 70 HB2 0.08 -0.03 0.12 -0.04 3.26 3.40 2kcmA6 HIS 70 HB3 0.01 -0.07 0.10 -0.04 3.20 3.19 2kcmA6 HIS 70 HD2 -0.55 -0.03 -0.14 -0.04 6.97 6.20 2kcmA6 HIS 70 HE1 -0.04 -0.02 0.00 -0.04 7.75 7.65 2kcmA6 HIS 71 H 0.27 -0.12 -0.17 -0.55 8.41 7.85 2kcmA6 HIS 71 HA -0.20 0.01 0.49 -0.75 4.63 4.17 2kcmA6 HIS 71 HB2 0.08 -0.03 0.02 -0.04 3.26 3.30 2kcmA6 HIS 71 HB3 -0.04 -0.01 -0.02 -0.04 3.20 3.09 2kcmA6 HIS 71 HD2 -0.04 -0.00 -0.00 -0.04 6.97 6.88 2kcmA6 HIS 71 HE1 0.09 -0.00 -0.01 -0.04 7.75 7.78 2kcmA6 HIS 72 H -0.43 -0.02 0.08 -0.55 8.41 7.49 2kcmA6 HIS 72 HA -0.27 -0.08 0.29 -0.75 4.63 3.81 2kcmA6 HIS 72 HB2 0.13 0.22 -0.24 -0.04 3.26 3.34 2kcmA6 HIS 72 HB3 -0.09 -0.13 0.13 -0.04 3.20 3.06 2kcmA6 HIS 72 HD2 0.07 0.02 -0.18 -0.04 6.97 6.84 2kcmA6 HIS 72 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 2kcmA6 HIS 73 H -0.28 -0.03 0.10 -0.55 8.41 7.66 2kcmA6 HIS 73 HA -0.06 -0.13 0.38 -0.75 4.63 4.07 2kcmA6 HIS 73 HB2 -0.06 0.37 -0.06 -0.04 3.26 3.47 2kcmA6 HIS 73 HB3 -0.05 -0.01 0.13 -0.04 3.20 3.22 2kcmA6 HIS 73 HD2 -0.00 -0.01 0.04 -0.04 6.97 6.95 2kcmA6 HIS 73 HE1 -0.04 -0.03 0.01 -0.04 7.75 7.66 2kcmA6 HIS 74 H -0.09 -0.09 -0.07 -0.55 8.41 7.62 2kcmA6 HIS 74 HA -0.08 0.26 0.26 -0.75 4.63 4.32 2kcmA6 HIS 74 HB2 -0.04 -0.04 0.06 -0.04 3.26 3.20 2kcmA6 HIS 74 HB3 -0.05 0.02 0.04 -0.04 3.20 3.16 2kcmA6 HIS 74 HD2 -0.05 -0.03 -0.01 -0.04 6.97 6.83 2kcmA6 HIS 74 HE1 -0.14 -0.00 -0.04 -0.04 7.75 7.52