============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 9 0.840 -5.356 -5.301 -6.384 -99.200 -91.000 PHE 16 1.000 -2.642 1.386 1.952 -99.200 -91.000 TYR 22 0.840 3.896 -7.791 10.630 -99.200 -91.000 HIS 24 0.900 -5.678 -2.561 6.877 -99.200 -91.000 TRP 25 1.040 4.744 -2.735 5.966 -99.200 -91.000 TRP6 25 1.020 5.301 -2.734 8.309 -99.200 -91.000 TYR 44 0.840 -2.844 -10.059 -8.107 -99.200 -91.000 PHE 47 1.000 10.050 -4.134 -2.503 -99.200 -91.000 PHE 48 1.000 4.366 -7.598 2.577 -99.200 -91.000 PHE 49 1.000 7.390 0.829 -1.872 -99.200 -91.000 HIS 52 0.900 13.989 -2.442 1.927 -99.200 -91.000 PHE 56 1.000 5.497 -15.292 -5.548 -99.200 -91.000 PHE 63 1.000 -8.584 -4.669 1.593 -99.200 -91.000 TYR 65 0.840 -0.973 4.439 -1.533 -99.200 -91.000 TYR 68 0.840 -9.861 0.906 1.136 -99.200 -91.000 PHE 72 1.000 -7.393 -0.053 4.762 -99.200 -91.000 PHE 81 1.000 3.007 1.217 8.510 -99.200 -91.000 TRP 86 1.040 10.231 10.104 2.285 -99.200 -91.000 TRP6 86 1.020 11.616 9.339 0.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n27A16 GLY 1 HA2 0.00 0.06 0.12 -0.51 4.01 3.68 1n27A16 GLY 1 HA3 0.00 -0.12 0.21 -0.51 4.01 3.58 1n27A16 SER 2 H -0.00 0.06 0.06 -0.55 8.46 8.03 1n27A16 SER 2 HA -0.00 -0.04 0.38 -0.75 4.49 4.08 1n27A16 SER 2 HB2 -0.00 0.04 0.15 -0.04 3.95 4.10 1n27A16 SER 2 HB3 -0.00 -0.05 0.10 -0.04 3.93 3.94 1n27A16 SER 3 H -0.00 0.20 0.33 -0.55 8.46 8.43 1n27A16 SER 3 HA -0.00 -0.01 0.41 -0.75 4.49 4.13 1n27A16 SER 3 HB2 -0.00 -0.00 0.17 -0.04 3.95 4.07 1n27A16 SER 3 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.91 1n27A16 GLY 4 H -0.00 -0.02 0.05 -0.55 8.43 7.91 1n27A16 GLY 4 HA2 -0.01 -0.09 0.37 -0.51 4.01 3.77 1n27A16 GLY 4 HA3 -0.01 0.26 0.67 -0.51 4.01 4.43 1n27A16 SER 5 H -0.01 0.04 0.18 -0.55 8.46 8.13 1n27A16 SER 5 HA -0.00 0.17 0.68 -0.75 4.49 4.57 1n27A16 SER 5 HB2 -0.00 0.00 -0.03 -0.04 3.95 3.87 1n27A16 SER 5 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 1n27A16 SER 6 H -0.02 0.13 0.15 -0.55 8.46 8.18 1n27A16 SER 6 HA -0.01 0.15 0.49 -0.75 4.49 4.36 1n27A16 SER 6 HB2 -0.01 -0.08 0.10 -0.04 3.95 3.92 1n27A16 SER 6 HB3 0.03 0.14 -0.05 -0.04 3.93 4.01 1n27A16 GLY 7 H -0.17 0.08 0.06 -0.55 8.43 7.87 1n27A16 GLY 7 HA2 -0.18 -0.03 0.33 -0.51 4.01 3.63 1n27A16 GLY 7 HA3 -0.10 0.16 0.64 -0.51 4.01 4.21 1n27A16 GLU 8 H -0.15 0.06 0.09 -0.55 8.60 8.06 1n27A16 GLU 8 HA -0.12 -0.07 0.34 -0.75 4.29 3.68 1n27A16 GLU 8 HB2 -0.03 -0.05 0.08 -0.04 2.09 2.05 1n27A16 GLU 8 HB3 -0.02 0.07 0.04 -0.04 1.99 2.04 1n27A16 GLU 8 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.30 1n27A16 GLU 8 HG3 0.10 0.18 -0.16 -0.04 2.34 2.43 1n27A16 TYR 9 H -0.35 -0.01 0.01 -0.55 8.29 7.38 1n27A16 TYR 9 HA -0.12 0.10 0.41 -0.75 4.56 4.21 1n27A16 TYR 9 HB2 -1.06 -0.03 -0.04 -0.04 3.06 1.89 1n27A16 TYR 9 HB3 -0.36 0.05 -0.08 -0.04 2.98 2.54 1n27A16 TYR 9 HD2 -0.39 0.03 -0.08 -0.04 7.15 6.66 1n27A16 TYR 9 HE2 -0.06 -0.01 -0.12 -0.04 6.85 6.62 1n27A16 LYS 10 H 0.05 0.24 0.19 -0.55 8.42 8.35 1n27A16 LYS 10 HA 0.11 0.10 0.55 -0.75 4.32 4.32 1n27A16 LYS 10 HB2 0.03 0.06 -0.01 -0.04 1.87 1.91 1n27A16 LYS 10 HB3 0.04 -0.06 0.10 -0.04 1.79 1.83 1n27A16 LYS 10 HG2 0.09 0.08 -0.04 -0.04 1.46 1.55 1n27A16 LYS 10 HG3 0.04 0.14 -0.34 -0.04 1.46 1.26 1n27A16 LYS 10 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 1n27A16 LYS 10 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1n27A16 LYS 10 HE2 0.03 -0.02 0.03 -0.04 2.99 3.00 1n27A16 LYS 10 HE3 0.05 -0.00 0.01 -0.04 2.99 3.01 1n27A16 ALA 11 H 0.05 0.08 0.10 -0.55 8.40 8.07 1n27A16 ALA 11 HA 0.01 0.17 0.24 -0.75 4.34 4.00 1n27A16 ALA 11 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 1n27A16 GLY 12 H -0.02 0.59 0.29 -0.55 8.43 8.74 1n27A16 GLY 12 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.84 1n27A16 GLY 12 HA3 -0.00 0.06 0.55 -0.51 4.01 4.11 1n27A16 ASP 13 H -0.01 0.10 0.17 -0.55 8.40 8.12 1n27A16 ASP 13 HA 0.01 0.24 0.83 -0.75 4.63 4.95 1n27A16 ASP 13 HB2 0.04 0.12 0.06 -0.04 2.71 2.89 1n27A16 ASP 13 HB3 0.03 -0.08 -0.05 -0.04 2.70 2.56 1n27A16 LEU 14 H 0.00 0.21 0.24 -0.55 8.37 8.28 1n27A16 LEU 14 HA -0.13 0.20 1.03 -0.75 4.35 4.70 1n27A16 LEU 14 HB2 -0.15 -0.10 0.18 -0.04 1.64 1.53 1n27A16 LEU 14 HB3 -0.68 0.06 0.12 -0.04 1.64 1.09 1n27A16 LEU 14 HG -0.10 -0.03 -0.06 -0.04 1.64 1.41 1n27A16 LEU 14 HD13 -0.38 0.06 0.07 -0.04 0.93 0.64 1n27A16 LEU 14 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 1n27A16 VAL 15 H -0.15 0.82 0.37 -0.55 8.24 8.72 1n27A16 VAL 15 HA 0.05 -0.10 0.88 -0.75 4.13 4.20 1n27A16 VAL 15 HB -0.18 0.10 0.10 -0.04 2.12 2.10 1n27A16 VAL 15 HG13 -0.33 -0.03 -0.35 -0.04 0.97 0.21 1n27A16 VAL 15 HG23 -0.21 -0.01 -0.37 -0.04 0.95 0.32 1n27A16 PHE 16 H 0.31 0.46 0.29 -0.55 8.34 8.85 1n27A16 PHE 16 HA 0.27 0.29 0.73 -0.75 4.62 5.16 1n27A16 PHE 16 HB2 0.45 -0.07 -0.02 -0.04 3.15 3.47 1n27A16 PHE 16 HB3 0.36 0.03 -0.10 -0.04 3.06 3.32 1n27A16 PHE 16 HD2 0.36 0.02 -0.39 -0.04 7.28 7.23 1n27A16 PHE 16 HE2 0.14 0.02 -0.28 -0.04 7.38 7.21 1n27A16 PHE 16 HZ -0.08 0.06 -0.23 -0.04 7.32 7.02 1n27A16 ALA 17 H 0.47 0.71 0.19 -0.55 8.40 9.22 1n27A16 ALA 17 HA 0.27 0.22 0.72 -0.75 4.34 4.79 1n27A16 ALA 17 HB3 0.15 0.00 -0.15 -0.04 1.41 1.37 1n27A16 LYS 18 H 0.24 0.24 0.04 -0.55 8.42 8.40 1n27A16 LYS 18 HA 0.15 0.27 0.64 -0.75 4.32 4.63 1n27A16 LYS 18 HB2 0.15 -0.04 -0.26 -0.04 1.87 1.68 1n27A16 LYS 18 HB3 0.18 0.04 0.11 -0.04 1.79 2.08 1n27A16 LYS 18 HG2 -0.05 -0.05 -0.11 -0.04 1.46 1.21 1n27A16 LYS 18 HG3 -0.01 0.05 -0.27 -0.04 1.46 1.19 1n27A16 LYS 18 HD2 -0.18 0.25 -0.48 -0.04 1.69 1.23 1n27A16 LYS 18 HD3 -0.80 -0.12 -0.43 -0.04 1.68 0.29 1n27A16 LYS 18 HE2 -0.68 -0.14 -0.00 -0.04 2.99 2.13 1n27A16 LYS 18 HE3 -0.61 -0.06 -0.08 -0.04 2.99 2.20 1n27A16 MET 19 H 0.12 0.19 0.06 -0.55 8.47 8.29 1n27A16 MET 19 HA 0.08 0.10 0.59 -0.75 4.52 4.54 1n27A16 MET 19 HB2 -0.15 0.02 0.04 -0.04 2.15 2.02 1n27A16 MET 19 HB3 0.05 0.03 0.06 -0.04 2.03 2.13 1n27A16 MET 19 HG2 0.02 0.00 -0.04 -0.04 2.63 2.57 1n27A16 MET 19 HG3 -0.03 -0.02 -0.17 -0.04 2.56 2.29 1n27A16 MET 19 HE3 -1.46 0.00 -0.05 -0.04 2.10 0.55 1n27A16 LYS 20 H 0.07 0.10 0.13 -0.55 8.42 8.16 1n27A16 LYS 20 HA 0.03 0.05 0.40 -0.75 4.32 4.05 1n27A16 LYS 20 HB2 0.04 -0.00 0.18 -0.04 1.87 2.05 1n27A16 LYS 20 HB3 0.03 0.00 0.16 -0.04 1.79 1.94 1n27A16 LYS 20 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 1n27A16 LYS 20 HG3 0.01 0.02 0.07 -0.04 1.46 1.52 1n27A16 LYS 20 HD2 0.02 -0.00 0.04 -0.04 1.69 1.70 1n27A16 LYS 20 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1n27A16 LYS 20 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1n27A16 LYS 20 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1n27A16 GLY 21 H -0.01 0.15 0.19 -0.55 8.43 8.22 1n27A16 GLY 21 HA2 -0.07 -0.02 0.38 -0.51 4.01 3.79 1n27A16 GLY 21 HA3 -0.14 0.04 0.43 -0.51 4.01 3.83 1n27A16 TYR 22 H 0.09 0.19 -0.75 -0.55 8.29 7.27 1n27A16 TYR 22 HA 0.02 0.00 0.36 -0.75 4.56 4.19 1n27A16 TYR 22 HB2 -0.02 -0.10 0.02 -0.04 3.06 2.91 1n27A16 TYR 22 HB3 0.14 0.13 0.12 -0.04 2.98 3.33 1n27A16 TYR 22 HD2 0.06 0.02 -0.04 -0.04 7.15 7.15 1n27A16 TYR 22 HE2 -0.17 -0.02 0.00 -0.04 6.85 6.62 1n27A16 PRO 23 HA -0.21 0.16 0.66 -0.51 4.44 4.53 1n27A16 PRO 23 HB2 -0.10 0.07 0.06 -0.04 2.28 2.27 1n27A16 PRO 23 HB3 -0.12 0.02 0.09 -0.04 2.02 1.97 1n27A16 PRO 23 HG2 0.06 0.06 -0.13 -0.04 2.03 1.97 1n27A16 PRO 23 HG3 -0.18 -0.02 0.01 -0.04 2.03 1.80 1n27A16 PRO 23 HD2 0.64 0.05 0.18 -0.04 3.68 4.50 1n27A16 PRO 23 HD3 0.14 0.13 0.14 -0.04 3.65 4.02 1n27A16 HIS 24 H -0.37 0.12 0.06 -0.55 8.41 7.68 1n27A16 HIS 24 HA 0.13 0.11 0.41 -0.75 4.63 4.53 1n27A16 HIS 24 HB2 -0.47 0.06 0.19 -0.04 3.26 3.01 1n27A16 HIS 24 HB3 -0.26 -0.03 -0.02 -0.04 3.20 2.86 1n27A16 HIS 24 HD2 -0.36 0.03 -0.15 -0.04 6.97 6.45 1n27A16 HIS 24 HE1 -0.49 -0.00 -0.02 -0.04 7.75 7.19 1n27A16 TRP 25 H 0.53 0.63 0.43 -0.55 7.97 9.02 1n27A16 TRP 25 HA 0.50 0.09 0.61 -0.75 4.62 5.07 1n27A16 TRP 25 HB2 0.19 0.05 0.15 -0.04 3.23 3.58 1n27A16 TRP 25 HB3 0.31 -0.05 0.09 -0.04 3.23 3.54 1n27A16 TRP 25 HD1 0.15 0.19 0.04 -0.04 7.22 7.56 1n27A16 TRP 25 HE1 -0.04 0.38 0.11 -0.04 10.20 10.61 1n27A16 TRP 25 HE3 0.24 0.04 0.01 -0.04 7.59 7.85 1n27A16 TRP 25 HZ2 0.09 -0.10 -0.12 -0.04 7.44 7.27 1n27A16 TRP 25 HZ3 0.27 -0.03 0.00 -0.04 7.13 7.33 1n27A16 TRP 25 HH2 0.20 0.13 -0.00 -0.04 7.19 7.48 1n27A16 PRO 26 HA 0.19 0.16 0.67 -0.51 4.44 4.95 1n27A16 PRO 26 HB2 0.08 0.01 0.00 -0.04 2.28 2.33 1n27A16 PRO 26 HB3 0.14 0.07 0.10 -0.04 2.02 2.29 1n27A16 PRO 26 HG2 -0.15 -0.10 -0.00 -0.04 2.03 1.74 1n27A16 PRO 26 HG3 -0.46 0.03 -0.14 -0.04 2.03 1.41 1n27A16 PRO 26 HD2 -1.24 0.02 0.24 -0.04 3.68 2.66 1n27A16 PRO 26 HD3 -0.55 0.24 0.22 -0.04 3.65 3.51 1n27A16 ALA 27 H -0.02 0.66 0.43 -0.55 8.40 8.93 1n27A16 ALA 27 HA -0.08 0.04 0.87 -0.75 4.34 4.42 1n27A16 ALA 27 HB3 -0.08 0.01 -0.22 -0.04 1.41 1.08 1n27A16 ARG 28 H -0.25 0.38 0.23 -0.55 8.46 8.26 1n27A16 ARG 28 HA -0.11 0.19 1.04 -0.75 4.34 4.70 1n27A16 ARG 28 HB2 -0.02 0.13 0.07 -0.04 1.90 2.04 1n27A16 ARG 28 HB3 -0.35 -0.08 -0.16 -0.04 1.80 1.16 1n27A16 ARG 28 HG2 -0.37 -0.05 -0.09 -0.04 1.67 1.11 1n27A16 ARG 28 HG3 -0.14 -0.08 -0.21 -0.04 1.67 1.21 1n27A16 ARG 28 HD2 -0.05 0.13 -0.21 -0.04 3.22 3.05 1n27A16 ARG 28 HD3 0.05 0.03 -0.09 -0.04 3.22 3.18 1n27A16 ILE 29 H -0.08 0.71 0.24 -0.55 8.25 8.57 1n27A16 ILE 29 HA -0.07 0.17 0.74 -0.75 4.18 4.26 1n27A16 ILE 29 HB -0.03 -0.12 0.15 -0.04 1.89 1.84 1n27A16 ILE 29 HG12 -0.13 -0.00 -0.19 -0.04 1.49 1.13 1n27A16 ILE 29 HG13 -0.10 0.01 -0.14 -0.04 1.21 0.94 1n27A16 ILE 29 HG23 0.02 0.03 -0.30 -0.04 0.93 0.64 1n27A16 ILE 29 HD13 -0.34 -0.01 -0.26 -0.04 0.88 0.23 1n27A16 ASP 30 H -0.04 0.61 0.33 -0.55 8.40 8.75 1n27A16 ASP 30 HA -0.10 0.01 0.55 -0.75 4.63 4.33 1n27A16 ASP 30 HB2 -0.11 -0.02 0.09 -0.04 2.71 2.63 1n27A16 ASP 30 HB3 -0.03 0.07 0.03 -0.04 2.70 2.72 1n27A16 GLU 31 H -0.06 0.11 0.17 -0.55 8.60 8.27 1n27A16 GLU 31 HA 0.00 0.17 0.82 -0.75 4.29 4.53 1n27A16 GLU 31 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 1n27A16 GLU 31 HB3 -0.03 -0.01 0.01 -0.04 1.99 1.91 1n27A16 GLU 31 HG2 -0.01 0.04 -0.31 -0.04 2.34 2.02 1n27A16 GLU 31 HG3 0.00 -0.05 0.10 -0.04 2.34 2.35 1n27A16 LEU 32 H 0.01 0.21 0.05 -0.55 8.37 8.09 1n27A16 LEU 32 HA 0.03 0.17 0.77 -0.75 4.35 4.56 1n27A16 LEU 32 HB2 -0.00 -0.06 0.18 -0.04 1.64 1.72 1n27A16 LEU 32 HB3 0.01 0.14 0.07 -0.04 1.64 1.81 1n27A16 LEU 32 HG 0.04 -0.07 -0.23 -0.04 1.64 1.34 1n27A16 LEU 32 HD13 -0.05 -0.00 0.00 -0.04 0.93 0.84 1n27A16 LEU 32 HD23 0.11 0.05 -0.00 -0.04 0.89 1.00 1n27A16 PRO 33 HA -0.01 0.06 0.57 -0.51 4.44 4.56 1n27A16 PRO 33 HB2 -0.01 0.09 0.09 -0.04 2.28 2.41 1n27A16 PRO 33 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.06 1n27A16 PRO 33 HG2 -0.00 0.07 0.00 -0.04 2.03 2.06 1n27A16 PRO 33 HG3 -0.02 0.02 0.03 -0.04 2.03 2.03 1n27A16 PRO 33 HD2 0.01 0.10 0.17 -0.04 3.68 3.92 1n27A16 PRO 33 HD3 -0.01 0.17 -0.07 -0.04 3.65 3.69 1n27A16 GLU 34 H -0.00 0.06 0.13 -0.55 8.60 8.25 1n27A16 GLU 34 HA -0.00 0.13 0.56 -0.75 4.29 4.22 1n27A16 GLU 34 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.14 1n27A16 GLU 34 HB3 -0.00 0.02 0.13 -0.04 1.99 2.10 1n27A16 GLU 34 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.32 1n27A16 GLU 34 HG3 -0.00 0.03 -0.26 -0.04 2.34 2.07 1n27A16 GLY 35 H -0.00 0.13 0.11 -0.55 8.43 8.12 1n27A16 GLY 35 HA2 0.00 0.01 0.34 -0.51 4.01 3.84 1n27A16 GLY 35 HA3 0.00 0.01 0.25 -0.51 4.01 3.76 1n27A16 ALA 36 H 0.01 0.23 -1.11 -0.55 8.40 6.98 1n27A16 ALA 36 HA 0.02 0.01 0.40 -0.75 4.34 4.02 1n27A16 ALA 36 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 1n27A16 VAL 37 H 0.08 0.06 0.10 -0.55 8.24 7.92 1n27A16 VAL 37 HA 0.05 0.06 0.46 -0.75 4.13 3.94 1n27A16 VAL 37 HB 0.28 0.00 0.01 -0.04 2.12 2.36 1n27A16 VAL 37 HG13 0.21 0.01 -0.12 -0.04 0.97 1.02 1n27A16 VAL 37 HG23 0.08 0.00 0.03 -0.04 0.95 1.01 1n27A16 LYS 38 H -0.00 0.11 0.07 -0.55 8.42 8.04 1n27A16 LYS 38 HA -0.11 0.20 0.71 -0.75 4.32 4.37 1n27A16 LYS 38 HB2 -0.05 -0.08 0.16 -0.04 1.87 1.86 1n27A16 LYS 38 HB3 -0.08 0.05 0.03 -0.04 1.79 1.75 1n27A16 LYS 38 HG2 -0.02 0.12 -0.20 -0.04 1.46 1.31 1n27A16 LYS 38 HG3 -0.03 -0.06 -0.02 -0.04 1.46 1.31 1n27A16 LYS 38 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.55 1n27A16 LYS 38 HD3 -0.05 0.09 -0.07 -0.04 1.68 1.60 1n27A16 LYS 38 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.87 1n27A16 LYS 38 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.84 1n27A16 PRO 39 HA -0.65 0.05 0.51 -0.51 4.44 3.84 1n27A16 PRO 39 HB2 -0.59 0.14 -0.06 -0.04 2.28 1.72 1n27A16 PRO 39 HB3 -2.33 -0.05 -0.06 -0.04 2.02 -0.46 1n27A16 PRO 39 HG2 -0.32 0.06 -0.07 -0.04 2.03 1.66 1n27A16 PRO 39 HG3 -0.44 0.02 -0.05 -0.04 2.03 1.52 1n27A16 PRO 39 HD2 -0.23 0.07 0.18 -0.04 3.68 3.67 1n27A16 PRO 39 HD3 -0.39 0.22 -0.03 -0.04 3.65 3.41 1n27A16 PRO 40 HA -0.11 0.17 0.67 -0.51 4.44 4.66 1n27A16 PRO 40 HB2 -0.08 -0.03 -0.06 -0.04 2.28 2.07 1n27A16 PRO 40 HB3 -0.06 0.07 0.08 -0.04 2.02 2.06 1n27A16 PRO 40 HG2 -0.10 -0.06 -0.11 -0.04 2.03 1.73 1n27A16 PRO 40 HG3 -0.03 0.07 -0.02 -0.04 2.03 2.00 1n27A16 PRO 40 HD2 -0.27 0.08 0.12 -0.04 3.68 3.56 1n27A16 PRO 40 HD3 -0.12 0.15 0.13 -0.04 3.65 3.77 1n27A16 ALA 41 H -0.09 0.14 0.09 -0.55 8.40 8.00 1n27A16 ALA 41 HA -0.12 0.17 0.16 -0.75 4.34 3.79 1n27A16 ALA 41 HB3 -0.07 0.01 0.11 -0.04 1.41 1.42 1n27A16 ASN 42 H -0.15 0.27 -1.00 -0.55 8.53 7.10 1n27A16 ASN 42 HA -0.15 0.15 0.71 -0.75 4.76 4.72 1n27A16 ASN 42 HB2 -0.07 -0.07 -0.26 -0.04 2.88 2.44 1n27A16 ASN 42 HB3 -0.06 -0.01 -0.10 -0.04 2.79 2.58 1n27A16 ASN 42 HD21 -0.05 0.05 -0.12 -0.04 7.03 6.88 1n27A16 ASN 42 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.66 1n27A16 LYS 43 H -0.28 0.48 0.11 -0.55 8.42 8.18 1n27A16 LYS 43 HA -0.19 0.12 0.58 -0.75 4.32 4.08 1n27A16 LYS 43 HB2 -0.08 0.01 -0.14 -0.04 1.87 1.62 1n27A16 LYS 43 HB3 0.06 -0.02 -0.24 -0.04 1.79 1.55 1n27A16 LYS 43 HG2 0.01 0.01 -0.30 -0.04 1.46 1.13 1n27A16 LYS 43 HG3 -0.04 -0.11 -0.51 -0.04 1.46 0.75 1n27A16 LYS 43 HD2 0.07 -0.00 -0.18 -0.04 1.69 1.53 1n27A16 LYS 43 HD3 0.09 0.07 -0.41 -0.04 1.68 1.39 1n27A16 LYS 43 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.87 1n27A16 LYS 43 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.83 1n27A16 TYR 44 H 0.14 0.56 0.28 -0.55 8.29 8.72 1n27A16 TYR 44 HA 0.03 0.23 0.73 -0.75 4.56 4.80 1n27A16 TYR 44 HB2 -0.01 -0.04 -0.07 -0.04 3.06 2.90 1n27A16 TYR 44 HB3 0.01 0.06 -0.14 -0.04 2.98 2.87 1n27A16 TYR 44 HD2 0.05 0.07 -0.12 -0.04 7.15 7.10 1n27A16 TYR 44 HE2 0.12 0.06 -0.05 -0.04 6.85 6.93 1n27A16 PRO 45 HA 0.30 0.20 0.69 -0.51 4.44 5.12 1n27A16 PRO 45 HB2 0.10 0.00 0.00 -0.04 2.28 2.35 1n27A16 PRO 45 HB3 0.32 0.04 0.01 -0.04 2.02 2.35 1n27A16 PRO 45 HG2 0.08 0.03 0.05 -0.04 2.03 2.16 1n27A16 PRO 45 HG3 0.09 0.04 -0.20 -0.04 2.03 1.91 1n27A16 PRO 45 HD2 0.22 0.07 0.12 -0.04 3.68 4.05 1n27A16 PRO 45 HD3 0.11 0.17 0.10 -0.04 3.65 3.99 1n27A16 ILE 46 H 0.01 0.38 0.18 -0.55 8.25 8.27 1n27A16 ILE 46 HA -0.15 0.14 0.68 -0.75 4.18 4.10 1n27A16 ILE 46 HB -0.34 -0.05 0.03 -0.04 1.89 1.49 1n27A16 ILE 46 HG12 0.02 0.09 -0.05 -0.04 1.49 1.50 1n27A16 ILE 46 HG13 -0.09 -0.04 -0.13 -0.04 1.21 0.91 1n27A16 ILE 46 HG23 -0.60 0.02 -0.24 -0.04 0.93 0.06 1n27A16 ILE 46 HD13 -0.12 0.01 -0.30 -0.04 0.88 0.43 1n27A16 PHE 47 H -0.09 0.63 0.38 -0.55 8.34 8.71 1n27A16 PHE 47 HA -0.21 0.29 0.86 -0.75 4.62 4.80 1n27A16 PHE 47 HB2 -0.20 0.01 0.11 -0.04 3.15 3.03 1n27A16 PHE 47 HB3 -0.40 -0.08 0.11 -0.04 3.06 2.65 1n27A16 PHE 47 HD2 -0.41 0.05 -0.07 -0.04 7.28 6.82 1n27A16 PHE 47 HE2 0.08 0.08 -0.03 -0.04 7.38 7.47 1n27A16 PHE 47 HZ 0.18 -0.01 -0.01 -0.04 7.32 7.44 1n27A16 PHE 48 H -0.40 0.52 0.07 -0.55 8.34 7.99 1n27A16 PHE 48 HA -0.12 0.23 0.88 -0.75 4.62 4.85 1n27A16 PHE 48 HB2 -0.36 -0.15 0.12 -0.04 3.15 2.71 1n27A16 PHE 48 HB3 -0.38 0.06 0.04 -0.04 3.06 2.74 1n27A16 PHE 48 HD2 -0.11 0.04 -0.30 -0.04 7.28 6.87 1n27A16 PHE 48 HE2 -0.07 -0.01 -0.27 -0.04 7.38 6.99 1n27A16 PHE 48 HZ -0.08 -0.04 -0.22 -0.04 7.32 6.93 1n27A16 PHE 49 H 0.14 0.48 0.15 -0.55 8.34 8.56 1n27A16 PHE 49 HA -0.26 0.06 0.51 -0.75 4.62 4.18 1n27A16 PHE 49 HB2 0.00 0.17 0.04 -0.04 3.15 3.32 1n27A16 PHE 49 HB3 0.01 -0.09 0.15 -0.04 3.06 3.08 1n27A16 PHE 49 HD2 0.04 -0.02 -0.12 -0.04 7.28 7.15 1n27A16 PHE 49 HE2 0.09 0.05 -0.11 -0.04 7.38 7.37 1n27A16 PHE 49 HZ 0.06 0.06 -0.12 -0.04 7.32 7.28 1n27A16 GLY 50 H 0.17 0.18 0.11 -0.55 8.43 8.35 1n27A16 GLY 50 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1n27A16 GLY 50 HA3 0.13 0.16 0.51 -0.51 4.01 4.31 1n27A16 THR 51 H -0.06 0.51 -0.43 -0.55 8.28 7.75 1n27A16 THR 51 HA -0.20 0.14 0.71 -0.75 4.39 4.29 1n27A16 THR 51 HB -0.25 0.00 0.06 -0.04 4.32 4.09 1n27A16 THR 51 HG23 -0.12 -0.00 -0.03 -0.04 1.22 1.03 1n27A16 HIS 52 H -0.45 0.29 -0.02 -0.55 8.41 7.69 1n27A16 HIS 52 HA -0.78 0.06 0.33 -0.75 4.63 3.49 1n27A16 HIS 52 HB2 0.09 0.11 0.14 -0.04 3.26 3.56 1n27A16 HIS 52 HB3 0.31 -0.03 0.12 -0.04 3.20 3.56 1n27A16 HIS 52 HD2 0.20 -0.03 -0.06 -0.04 6.97 7.04 1n27A16 HIS 52 HE1 0.07 -0.00 -0.06 -0.04 7.75 7.72 1n27A16 GLU 53 H -0.17 -0.00 -0.20 -0.55 8.60 7.68 1n27A16 GLU 53 HA 0.02 0.12 0.48 -0.75 4.29 4.15 1n27A16 GLU 53 HB2 -0.15 -0.05 -0.02 -0.04 2.09 1.84 1n27A16 GLU 53 HB3 -0.08 0.03 0.02 -0.04 1.99 1.92 1n27A16 GLU 53 HG2 -0.19 0.00 -0.16 -0.04 2.34 1.95 1n27A16 GLU 53 HG3 -0.40 -0.02 -0.03 -0.04 2.34 1.86 1n27A16 THR 54 H 0.04 0.21 0.20 -0.55 8.28 8.17 1n27A16 THR 54 HA 0.02 0.30 0.86 -0.75 4.39 4.82 1n27A16 THR 54 HB -0.12 0.01 0.01 -0.04 4.32 4.18 1n27A16 THR 54 HG23 0.14 0.04 -0.15 -0.04 1.22 1.22 1n27A16 ALA 55 H -0.17 0.52 0.27 -0.55 8.40 8.47 1n27A16 ALA 55 HA -0.30 0.07 0.34 -0.75 4.34 3.69 1n27A16 ALA 55 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 1n27A16 PHE 56 H -0.07 0.19 0.14 -0.55 8.34 8.04 1n27A16 PHE 56 HA 0.01 0.38 0.95 -0.75 4.62 5.20 1n27A16 PHE 56 HB2 0.00 -0.04 0.10 -0.04 3.15 3.16 1n27A16 PHE 56 HB3 -0.01 0.02 -0.08 -0.04 3.06 2.94 1n27A16 PHE 56 HD2 -0.00 0.05 -0.17 -0.04 7.28 7.12 1n27A16 PHE 56 HE2 -0.00 0.00 -0.16 -0.04 7.38 7.18 1n27A16 PHE 56 HZ -0.00 0.01 -0.19 -0.04 7.32 7.09 1n27A16 LEU 57 H 0.16 0.41 0.24 -0.55 8.37 8.63 1n27A16 LEU 57 HA 0.10 0.13 0.81 -0.75 4.35 4.63 1n27A16 LEU 57 HB2 0.07 0.01 -0.02 -0.04 1.64 1.65 1n27A16 LEU 57 HB3 0.09 0.06 0.00 -0.04 1.64 1.75 1n27A16 LEU 57 HG 0.09 -0.04 -0.47 -0.04 1.64 1.17 1n27A16 LEU 57 HD13 0.13 0.00 -0.18 -0.04 0.93 0.84 1n27A16 LEU 57 HD23 0.10 0.01 -0.02 -0.04 0.89 0.94 1n27A16 GLY 58 H 0.09 0.12 0.18 -0.55 8.43 8.26 1n27A16 GLY 58 HA2 0.08 0.26 0.80 -0.51 4.01 4.64 1n27A16 GLY 58 HA3 0.07 0.05 0.39 -0.51 4.01 4.00 1n27A16 PRO 59 HA 0.24 0.09 0.24 -0.51 4.44 4.50 1n27A16 PRO 59 HB2 0.17 0.05 0.03 -0.04 2.28 2.48 1n27A16 PRO 59 HB3 0.45 0.02 0.09 -0.04 2.02 2.53 1n27A16 PRO 59 HG2 0.12 0.02 0.09 -0.04 2.03 2.22 1n27A16 PRO 59 HG3 0.21 0.07 0.07 -0.04 2.03 2.35 1n27A16 PRO 59 HD2 0.09 0.13 0.26 -0.04 3.68 4.12 1n27A16 PRO 59 HD3 0.17 0.24 0.21 -0.04 3.65 4.23 1n27A16 LYS 60 H 0.08 0.10 -0.23 -0.55 8.42 7.80 1n27A16 LYS 60 HA 0.00 0.11 0.48 -0.75 4.32 4.17 1n27A16 LYS 60 HB2 0.05 -0.05 0.07 -0.04 1.87 1.90 1n27A16 LYS 60 HB3 0.05 0.04 0.00 -0.04 1.79 1.84 1n27A16 LYS 60 HG2 0.04 -0.02 0.04 -0.04 1.46 1.47 1n27A16 LYS 60 HG3 0.04 -0.01 0.03 -0.04 1.46 1.49 1n27A16 LYS 60 HD2 0.06 -0.00 0.05 -0.04 1.69 1.75 1n27A16 LYS 60 HD3 0.04 0.05 0.13 -0.04 1.68 1.87 1n27A16 LYS 60 HE2 0.06 0.01 0.02 -0.04 2.99 3.04 1n27A16 LYS 60 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 1n27A16 ASP 61 H 0.04 0.38 -0.40 -0.55 8.40 7.87 1n27A16 ASP 61 HA 0.11 0.15 0.75 -0.75 4.63 4.89 1n27A16 ASP 61 HB2 0.08 0.09 0.05 -0.04 2.71 2.89 1n27A16 ASP 61 HB3 0.13 -0.07 0.10 -0.04 2.70 2.81 1n27A16 LEU 62 H -0.17 0.42 -0.10 -0.55 8.37 7.98 1n27A16 LEU 62 HA 0.03 0.28 0.66 -0.75 4.35 4.56 1n27A16 LEU 62 HB2 -0.14 -0.03 0.01 -0.04 1.64 1.44 1n27A16 LEU 62 HB3 -0.47 -0.01 -0.09 -0.04 1.64 1.03 1n27A16 LEU 62 HG 0.01 -0.01 -0.28 -0.04 1.64 1.32 1n27A16 LEU 62 HD13 -0.07 -0.03 -0.32 -0.04 0.93 0.48 1n27A16 LEU 62 HD23 -0.03 0.02 -0.17 -0.04 0.89 0.65 1n27A16 PHE 63 H 0.21 0.41 0.28 -0.55 8.34 8.69 1n27A16 PHE 63 HA 0.24 0.21 0.88 -0.75 4.62 5.19 1n27A16 PHE 63 HB2 0.30 -0.05 -0.03 -0.04 3.15 3.32 1n27A16 PHE 63 HB3 -0.11 0.02 -0.05 -0.04 3.06 2.88 1n27A16 PHE 63 HD2 0.03 -0.01 -0.12 -0.04 7.28 7.14 1n27A16 PHE 63 HE2 0.09 0.02 -0.17 -0.04 7.38 7.28 1n27A16 PHE 63 HZ 0.09 0.01 -0.12 -0.04 7.32 7.25 1n27A16 PRO 64 HA 0.36 0.13 0.51 -0.51 4.44 4.93 1n27A16 PRO 64 HB2 0.20 -0.03 0.09 -0.04 2.28 2.50 1n27A16 PRO 64 HB3 0.24 0.08 0.15 -0.04 2.02 2.45 1n27A16 PRO 64 HG2 0.31 -0.01 0.15 -0.04 2.03 2.44 1n27A16 PRO 64 HG3 0.20 0.03 0.12 -0.04 2.03 2.34 1n27A16 PRO 64 HD2 0.58 0.10 0.19 -0.04 3.68 4.51 1n27A16 PRO 64 HD3 0.34 0.19 0.22 -0.04 3.65 4.35 1n27A16 TYR 65 H 0.24 0.46 0.39 -0.55 8.29 8.82 1n27A16 TYR 65 HA -0.02 0.05 0.14 -0.75 4.56 3.98 1n27A16 TYR 65 HB2 -0.34 -0.01 -0.45 -0.04 3.06 2.22 1n27A16 TYR 65 HB3 -0.07 0.05 -0.05 -0.04 2.98 2.88 1n27A16 TYR 65 HD2 -0.74 0.00 -0.16 -0.04 7.15 6.21 1n27A16 TYR 65 HE2 -0.03 0.03 -0.07 -0.04 6.85 6.73 1n27A16 LYS 66 H 0.23 0.16 -0.14 -0.55 8.42 8.13 1n27A16 LYS 66 HA -0.02 0.08 0.11 -0.75 4.32 3.74 1n27A16 LYS 66 HB2 0.15 0.00 0.12 -0.04 1.87 2.10 1n27A16 LYS 66 HB3 0.07 0.05 0.00 -0.04 1.79 1.87 1n27A16 LYS 66 HG2 0.03 -0.01 0.11 -0.04 1.46 1.54 1n27A16 LYS 66 HG3 0.10 0.04 0.05 -0.04 1.46 1.61 1n27A16 LYS 66 HD2 0.04 0.04 0.02 -0.04 1.69 1.75 1n27A16 LYS 66 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1n27A16 LYS 66 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1n27A16 LYS 66 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 1n27A16 GLU 67 H 0.09 0.22 -0.52 -0.55 8.60 7.84 1n27A16 GLU 67 HA -0.15 0.11 0.68 -0.75 4.29 4.17 1n27A16 GLU 67 HB2 0.02 -0.02 0.13 -0.04 2.09 2.18 1n27A16 GLU 67 HB3 -0.32 0.02 0.11 -0.04 1.99 1.76 1n27A16 GLU 67 HG2 -0.11 0.02 0.05 -0.04 2.34 2.27 1n27A16 GLU 67 HG3 -0.13 -0.02 0.03 -0.04 2.34 2.17 1n27A16 TYR 68 H 0.13 0.45 -0.01 -0.55 8.29 8.30 1n27A16 TYR 68 HA -0.36 -0.02 0.35 -0.75 4.56 3.77 1n27A16 TYR 68 HB2 0.08 0.12 -0.03 -0.04 3.06 3.19 1n27A16 TYR 68 HB3 -1.13 -0.11 0.10 -0.04 2.98 1.80 1n27A16 TYR 68 HD2 -0.77 0.11 -0.02 -0.04 7.15 6.43 1n27A16 TYR 68 HE2 -0.14 0.00 -0.02 -0.04 6.85 6.66 1n27A16 LYS 69 H -0.15 0.31 -0.90 -0.55 8.42 7.14 1n27A16 LYS 69 HA -0.26 0.03 0.10 -0.75 4.32 3.45 1n27A16 LYS 69 HB2 -0.54 0.01 -0.17 -0.04 1.87 1.13 1n27A16 LYS 69 HB3 -0.18 0.10 0.00 -0.04 1.79 1.68 1n27A16 LYS 69 HG2 -0.11 -0.02 -0.16 -0.04 1.46 1.13 1n27A16 LYS 69 HG3 -0.31 -0.01 -0.02 -0.04 1.46 1.07 1n27A16 LYS 69 HD2 -0.00 -0.05 -0.07 -0.04 1.69 1.53 1n27A16 LYS 69 HD3 -0.05 0.04 0.00 -0.04 1.68 1.64 1n27A16 LYS 69 HE2 0.10 -0.00 -0.03 -0.04 2.99 3.02 1n27A16 LYS 69 HE3 0.12 0.03 -0.01 -0.04 2.99 3.09 1n27A16 ASP 70 H -0.12 0.11 -0.15 -0.55 8.40 7.69 1n27A16 ASP 70 HA -0.02 0.25 0.83 -0.75 4.63 4.93 1n27A16 ASP 70 HB2 -0.06 0.02 0.08 -0.04 2.71 2.71 1n27A16 ASP 70 HB3 -0.09 -0.06 0.09 -0.04 2.70 2.60 1n27A16 LYS 71 H -0.15 0.05 -0.11 -0.55 8.42 7.65 1n27A16 LYS 71 HA -0.03 0.03 0.08 -0.75 4.32 3.65 1n27A16 LYS 71 HB2 -0.19 -0.01 0.09 -0.04 1.87 1.72 1n27A16 LYS 71 HB3 -0.32 -0.02 0.09 -0.04 1.79 1.50 1n27A16 LYS 71 HG2 0.07 0.04 -0.10 -0.04 1.46 1.43 1n27A16 LYS 71 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.40 1n27A16 LYS 71 HD2 -0.13 -0.01 -0.03 -0.04 1.69 1.48 1n27A16 LYS 71 HD3 0.03 0.00 -0.05 -0.04 1.68 1.62 1n27A16 LYS 71 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1n27A16 LYS 71 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1n27A16 PHE 72 H -0.14 0.57 -0.14 -0.55 8.34 8.08 1n27A16 PHE 72 HA -0.26 0.07 0.68 -0.75 4.62 4.35 1n27A16 PHE 72 HB2 -1.38 0.11 -0.02 -0.04 3.15 1.82 1n27A16 PHE 72 HB3 -1.10 0.00 0.05 -0.04 3.06 1.97 1n27A16 PHE 72 HD2 -0.42 0.06 -0.28 -0.04 7.28 6.59 1n27A16 PHE 72 HE2 -0.98 0.00 -0.09 -0.04 7.38 6.27 1n27A16 PHE 72 HZ -1.06 0.00 -0.07 -0.04 7.32 6.15 1n27A16 GLY 73 H -0.01 0.18 -0.55 -0.55 8.43 7.50 1n27A16 GLY 73 HA2 0.30 0.00 0.51 -0.51 4.01 4.32 1n27A16 GLY 73 HA3 0.19 0.24 0.39 -0.51 4.01 4.33 1n27A16 LYS 74 H 0.18 0.41 0.08 -0.55 8.42 8.54 1n27A16 LYS 74 HA 0.08 0.11 0.80 -0.75 4.32 4.55 1n27A16 LYS 74 HB2 0.06 0.04 -0.08 -0.04 1.87 1.84 1n27A16 LYS 74 HB3 0.03 -0.06 -0.19 -0.04 1.79 1.53 1n27A16 LYS 74 HG2 0.04 0.17 -0.60 -0.04 1.46 1.03 1n27A16 LYS 74 HG3 0.03 0.01 -0.15 -0.04 1.46 1.31 1n27A16 LYS 74 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.52 1n27A16 LYS 74 HD3 0.03 -0.10 -0.01 -0.04 1.68 1.56 1n27A16 LYS 74 HE2 0.02 -0.12 -0.00 -0.04 2.99 2.84 1n27A16 LYS 74 HE3 0.03 0.28 -0.01 -0.04 2.99 3.25 1n27A16 SER 75 H 0.07 0.19 0.09 -0.55 8.46 8.26 1n27A16 SER 75 HA 0.17 0.03 0.36 -0.75 4.49 4.29 1n27A16 SER 75 HB2 0.06 -0.01 0.11 -0.04 3.95 4.07 1n27A16 SER 75 HB3 0.08 0.03 0.10 -0.04 3.93 4.10 1n27A16 ASN 76 H 0.14 0.36 0.49 -0.55 8.53 8.98 1n27A16 ASN 76 HA -0.14 0.08 0.41 -0.75 4.76 4.37 1n27A16 ASN 76 HB2 -0.29 0.18 0.06 -0.04 2.88 2.80 1n27A16 ASN 76 HB3 -1.35 -0.03 0.12 -0.04 2.79 1.50 1n27A16 ASN 76 HD21 -0.70 -0.03 -0.12 -0.04 7.03 6.15 1n27A16 ASN 76 HD22 -0.26 0.02 -0.05 -0.04 7.74 7.41 1n27A16 LYS 77 H -0.16 0.16 0.11 -0.55 8.42 7.98 1n27A16 LYS 77 HA -0.04 0.12 -0.15 -0.75 4.32 3.49 1n27A16 LYS 77 HB2 -0.06 0.03 0.13 -0.04 1.87 1.93 1n27A16 LYS 77 HB3 -0.05 0.01 0.19 -0.04 1.79 1.89 1n27A16 LYS 77 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1n27A16 LYS 77 HG3 -0.02 0.04 -0.03 -0.04 1.46 1.42 1n27A16 LYS 77 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 1n27A16 LYS 77 HD3 -0.02 -0.02 0.05 -0.04 1.68 1.66 1n27A16 LYS 77 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1n27A16 LYS 77 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1n27A16 ARG 78 H -0.13 0.55 0.24 -0.55 8.46 8.56 1n27A16 ARG 78 HA 0.06 0.13 0.89 -0.75 4.34 4.66 1n27A16 ARG 78 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 1n27A16 ARG 78 HB3 0.38 0.08 0.06 -0.04 1.80 2.28 1n27A16 ARG 78 HG2 -0.06 -0.06 -0.18 -0.04 1.67 1.32 1n27A16 ARG 78 HG3 0.18 0.03 -0.02 -0.04 1.67 1.82 1n27A16 ARG 78 HD2 0.19 0.01 0.03 -0.04 3.22 3.41 1n27A16 ARG 78 HD3 0.06 0.01 0.08 -0.04 3.22 3.33 1n27A16 LYS 79 H 0.13 0.15 0.17 -0.55 8.42 8.32 1n27A16 LYS 79 HA 0.11 0.07 0.52 -0.75 4.32 4.27 1n27A16 LYS 79 HB2 0.08 0.05 0.15 -0.04 1.87 2.10 1n27A16 LYS 79 HB3 0.11 0.05 0.07 -0.04 1.79 1.98 1n27A16 LYS 79 HG2 0.08 -0.01 0.07 -0.04 1.46 1.56 1n27A16 LYS 79 HG3 0.07 -0.01 0.11 -0.04 1.46 1.58 1n27A16 LYS 79 HD2 0.04 0.02 0.03 -0.04 1.69 1.73 1n27A16 LYS 79 HD3 0.04 0.02 0.03 -0.04 1.68 1.73 1n27A16 LYS 79 HE2 0.05 -0.00 0.03 -0.04 2.99 3.02 1n27A16 LYS 79 HE3 0.05 0.01 0.00 -0.04 2.99 3.01 1n27A16 GLY 80 H 0.13 0.15 0.14 -0.55 8.43 8.31 1n27A16 GLY 80 HA2 0.14 0.05 0.38 -0.51 4.01 4.07 1n27A16 GLY 80 HA3 0.30 0.20 0.51 -0.51 4.01 4.51 1n27A16 PHE 81 H 0.28 0.45 -0.86 -0.55 8.34 7.65 1n27A16 PHE 81 HA -0.53 0.09 0.09 -0.75 4.62 3.52 1n27A16 PHE 81 HB2 -0.41 0.04 0.06 -0.04 3.15 2.81 1n27A16 PHE 81 HB3 -0.20 0.12 0.20 -0.04 3.06 3.14 1n27A16 PHE 81 HD2 -1.87 -0.04 -0.01 -0.04 7.28 5.31 1n27A16 PHE 81 HE2 -0.44 0.12 0.05 -0.04 7.38 7.07 1n27A16 PHE 81 HZ -0.15 0.28 0.08 -0.04 7.32 7.49 1n27A16 ASN 82 H 0.12 0.22 0.01 -0.55 8.53 8.34 1n27A16 ASN 82 HA 0.04 0.11 0.42 -0.75 4.76 4.58 1n27A16 ASN 82 HB2 0.06 -0.04 0.01 -0.04 2.88 2.87 1n27A16 ASN 82 HB3 0.06 0.04 0.02 -0.04 2.79 2.87 1n27A16 ASN 82 HD21 0.09 -0.00 0.01 -0.04 7.03 7.08 1n27A16 ASN 82 HD22 0.08 0.07 -0.14 -0.04 7.74 7.71 1n27A16 GLU 83 H 0.03 0.13 -0.56 -0.55 8.60 7.66 1n27A16 GLU 83 HA 0.04 0.13 0.60 -0.75 4.29 4.30 1n27A16 GLU 83 HB2 0.05 0.15 0.18 -0.04 2.09 2.43 1n27A16 GLU 83 HB3 0.03 0.04 0.10 -0.04 1.99 2.11 1n27A16 GLU 83 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.28 1n27A16 GLU 83 HG3 0.03 -0.13 -0.03 -0.04 2.34 2.17 1n27A16 GLY 84 H -0.01 0.57 0.04 -0.55 8.43 8.48 1n27A16 GLY 84 HA2 0.02 -0.08 0.36 -0.51 4.01 3.79 1n27A16 GLY 84 HA3 -0.01 0.16 0.05 -0.51 4.01 3.70 1n27A16 LEU 85 H -0.19 0.38 -0.32 -0.55 8.37 7.70 1n27A16 LEU 85 HA -0.12 0.07 0.59 -0.75 4.35 4.14 1n27A16 LEU 85 HB2 -0.06 -0.01 0.08 -0.04 1.64 1.61 1n27A16 LEU 85 HB3 0.01 0.01 -0.08 -0.04 1.64 1.54 1n27A16 LEU 85 HG -0.59 0.06 -0.01 -0.04 1.64 1.06 1n27A16 LEU 85 HD13 0.15 0.01 -0.26 -0.04 0.93 0.80 1n27A16 LEU 85 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 1n27A16 TRP 86 H 0.15 0.27 -0.37 -0.55 7.97 7.48 1n27A16 TRP 86 HA -0.07 0.08 0.64 -0.75 4.62 4.52 1n27A16 TRP 86 HB2 -0.04 0.05 0.16 -0.04 3.23 3.35 1n27A16 TRP 86 HB3 -0.06 0.11 0.21 -0.04 3.23 3.45 1n27A16 TRP 86 HD1 -0.02 -0.01 0.02 -0.04 7.22 7.17 1n27A16 TRP 86 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.12 1n27A16 TRP 86 HE3 -0.08 0.05 -0.34 -0.04 7.59 7.18 1n27A16 TRP 86 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.35 1n27A16 TRP 86 HZ3 -0.03 -0.01 -0.07 -0.04 7.13 6.98 1n27A16 TRP 86 HH2 -0.01 0.00 -0.03 -0.04 7.19 7.11 1n27A16 GLU 87 H 0.12 0.44 -0.06 -0.55 8.60 8.56 1n27A16 GLU 87 HA -0.10 0.06 0.35 -0.75 4.29 3.84 1n27A16 GLU 87 HB2 -0.40 0.00 0.20 -0.04 2.09 1.85 1n27A16 GLU 87 HB3 -1.32 0.02 -0.05 -0.04 1.99 0.59 1n27A16 GLU 87 HG2 0.13 0.04 0.01 -0.04 2.34 2.48 1n27A16 GLU 87 HG3 0.23 0.06 0.02 -0.04 2.34 2.60 1n27A16 ILE 88 H -0.50 0.58 -0.09 -0.55 8.25 7.68 1n27A16 ILE 88 HA -0.52 0.03 0.24 -0.75 4.18 3.17 1n27A16 ILE 88 HB -0.19 -0.01 0.08 -0.04 1.89 1.72 1n27A16 ILE 88 HG12 -1.05 0.03 -0.04 -0.04 1.49 0.39 1n27A16 ILE 88 HG13 -0.29 -0.00 0.07 -0.04 1.21 0.95 1n27A16 ILE 88 HG23 -0.06 0.01 0.03 -0.04 0.93 0.87 1n27A16 ILE 88 HD13 -0.33 -0.03 0.06 -0.04 0.88 0.54 1n27A16 GLU 89 H -0.25 0.28 -0.45 -0.55 8.60 7.64 1n27A16 GLU 89 HA -0.11 0.07 0.48 -0.75 4.29 3.97 1n27A16 GLU 89 HB2 -0.25 0.11 0.14 -0.04 2.09 2.05 1n27A16 GLU 89 HB3 -0.19 -0.06 0.01 -0.04 1.99 1.72 1n27A16 GLU 89 HG2 0.04 -0.02 0.02 -0.04 2.34 2.34 1n27A16 GLU 89 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 1n27A16 ASN 90 H -0.49 0.35 -0.33 -0.55 8.53 7.51 1n27A16 ASN 90 HA -0.37 0.06 0.53 -0.75 4.76 4.22 1n27A16 ASN 90 HB2 -0.83 0.08 0.12 -0.04 2.88 2.20 1n27A16 ASN 90 HB3 -0.48 -0.09 0.08 -0.04 2.79 2.25 1n27A16 ASN 90 HD21 -2.05 0.47 0.04 -0.04 7.03 5.46 1n27A16 ASN 90 HD22 -1.95 -0.12 -0.04 -0.04 7.74 5.60 1n27A16 SER 91 H -0.27 0.24 -0.52 -0.55 8.46 7.37 1n27A16 SER 91 HA -0.06 -0.01 0.49 -0.75 4.49 4.15 1n27A16 SER 91 HB2 -0.14 0.18 0.21 -0.04 3.95 4.16 1n27A16 SER 91 HB3 0.06 -0.09 0.06 -0.04 3.93 3.92 1n27A16 GLY 92 H -0.07 0.59 0.20 -0.55 8.43 8.61 1n27A16 GLY 92 HA2 -0.03 -0.05 0.29 -0.51 4.01 3.71 1n27A16 GLY 92 HA3 -0.05 0.12 0.41 -0.51 4.01 3.98 1n27A16 PRO 93 HA -0.03 0.07 0.59 -0.51 4.44 4.56 1n27A16 PRO 93 HB2 -0.02 0.01 -0.07 -0.04 2.28 2.16 1n27A16 PRO 93 HB3 -0.02 0.00 0.08 -0.04 2.02 2.05 1n27A16 PRO 93 HG2 -0.02 0.04 0.01 -0.04 2.03 2.02 1n27A16 PRO 93 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1n27A16 PRO 93 HD2 -0.03 0.16 0.22 -0.04 3.68 3.99 1n27A16 PRO 93 HD3 -0.02 0.11 0.17 -0.04 3.65 3.87 1n27A16 SER 94 H -0.03 0.14 0.13 -0.55 8.46 8.16 1n27A16 SER 94 HA -0.05 0.19 0.85 -0.75 4.49 4.72 1n27A16 SER 94 HB2 -0.03 -0.04 0.17 -0.04 3.95 4.01 1n27A16 SER 94 HB3 -0.03 -0.05 -0.01 -0.04 3.93 3.80 1n27A16 SER 95 H -0.03 0.44 0.08 -0.55 8.46 8.41 1n27A16 SER 95 HA -0.01 0.04 0.31 -0.75 4.49 4.07 1n27A16 SER 95 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.89 1n27A16 SER 95 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.91 1n27A16 GLY 96 H -0.01 0.24 0.01 -0.55 8.43 8.12 1n27A16 GLY 96 HA2 -0.01 0.05 0.19 -0.51 4.01 3.74 1n27A16 GLY 96 HA3 -0.01 0.23 0.48 -0.51 4.01 4.20