============================================================================= 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 -5.106 -5.355 -6.134 -99.200 -91.000 PHE 16 1.000 -2.673 1.580 2.248 -99.200 -91.000 TYR 22 0.840 4.174 -7.704 11.214 -99.200 -91.000 HIS 24 0.900 -5.876 -2.416 7.241 -99.200 -91.000 TRP 25 1.040 4.427 -2.653 5.952 -99.200 -91.000 TRP6 25 1.020 4.964 -2.747 8.291 -99.200 -91.000 TYR 44 0.840 -2.687 -9.940 -8.086 -99.200 -91.000 PHE 47 1.000 10.223 -4.137 -2.259 -99.200 -91.000 PHE 48 1.000 4.356 -7.832 2.218 -99.200 -91.000 PHE 49 1.000 7.421 0.699 -2.036 -99.200 -91.000 HIS 52 0.900 14.227 -2.502 2.139 -99.200 -91.000 PHE 56 1.000 5.580 -15.103 -5.332 -99.200 -91.000 PHE 63 1.000 -8.749 -4.536 1.938 -99.200 -91.000 TYR 65 0.840 -1.102 4.790 -1.799 -99.200 -91.000 TYR 68 0.840 -9.605 0.456 1.327 -99.200 -91.000 PHE 72 1.000 -7.287 -0.148 4.931 -99.200 -91.000 PHE 81 1.000 2.236 1.331 8.265 -99.200 -91.000 TRP 86 1.040 10.709 9.460 2.047 -99.200 -91.000 TRP6 86 1.020 11.939 8.546 0.210 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n27A4 GLY 1 HA2 -0.00 -0.09 0.18 -0.51 4.01 3.59 1n27A4 GLY 1 HA3 0.00 -0.01 0.11 -0.51 4.01 3.60 1n27A4 SER 2 H -0.00 0.01 0.04 -0.55 8.46 7.96 1n27A4 SER 2 HA -0.00 0.17 0.64 -0.75 4.49 4.55 1n27A4 SER 2 HB2 -0.00 0.11 -0.27 -0.04 3.95 3.75 1n27A4 SER 2 HB3 -0.00 -0.09 0.03 -0.04 3.93 3.83 1n27A4 SER 3 H -0.00 0.05 0.13 -0.55 8.46 8.09 1n27A4 SER 3 HA -0.00 0.04 0.28 -0.75 4.49 4.05 1n27A4 SER 3 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 1n27A4 SER 3 HB3 -0.00 -0.01 0.17 -0.04 3.93 4.05 1n27A4 GLY 4 H -0.00 0.18 0.25 -0.55 8.43 8.31 1n27A4 GLY 4 HA2 -0.00 0.10 0.76 -0.51 4.01 4.36 1n27A4 GLY 4 HA3 -0.00 0.04 0.35 -0.51 4.01 3.89 1n27A4 SER 5 H -0.01 0.22 -0.03 -0.55 8.46 8.10 1n27A4 SER 5 HA -0.02 0.04 0.20 -0.75 4.49 3.95 1n27A4 SER 5 HB2 -0.02 0.17 0.14 -0.04 3.95 4.20 1n27A4 SER 5 HB3 -0.02 -0.03 0.02 -0.04 3.93 3.87 1n27A4 SER 6 H -0.03 0.32 0.03 -0.55 8.46 8.23 1n27A4 SER 6 HA -0.04 0.05 0.34 -0.75 4.49 4.08 1n27A4 SER 6 HB2 -0.01 -0.00 -0.00 -0.04 3.95 3.90 1n27A4 SER 6 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 1n27A4 GLY 7 H -0.09 0.14 0.10 -0.55 8.43 8.03 1n27A4 GLY 7 HA2 -0.15 0.05 0.32 -0.51 4.01 3.72 1n27A4 GLY 7 HA3 -0.02 0.06 0.40 -0.51 4.01 3.94 1n27A4 GLU 8 H -0.40 0.24 0.02 -0.55 8.60 7.91 1n27A4 GLU 8 HA -0.01 0.18 0.44 -0.75 4.29 4.15 1n27A4 GLU 8 HB2 -0.00 0.04 0.07 -0.04 2.09 2.16 1n27A4 GLU 8 HB3 -0.03 0.09 -0.10 -0.04 1.99 1.90 1n27A4 GLU 8 HG2 -0.06 -0.02 -0.11 -0.04 2.34 2.11 1n27A4 GLU 8 HG3 -0.16 -0.07 -0.15 -0.04 2.34 1.92 1n27A4 TYR 9 H -0.07 0.37 0.13 -0.55 8.29 8.17 1n27A4 TYR 9 HA -0.15 0.10 0.52 -0.75 4.56 4.28 1n27A4 TYR 9 HB2 -1.31 0.01 -0.13 -0.04 3.06 1.58 1n27A4 TYR 9 HB3 -0.39 0.03 -0.06 -0.04 2.98 2.52 1n27A4 TYR 9 HD2 -0.32 -0.01 -0.18 -0.04 7.15 6.60 1n27A4 TYR 9 HE2 -0.00 -0.03 -0.16 -0.04 6.85 6.61 1n27A4 LYS 10 H 0.04 0.23 0.15 -0.55 8.42 8.28 1n27A4 LYS 10 HA 0.07 0.16 0.78 -0.75 4.32 4.57 1n27A4 LYS 10 HB2 0.03 0.02 0.09 -0.04 1.87 1.97 1n27A4 LYS 10 HB3 0.03 0.02 -0.18 -0.04 1.79 1.62 1n27A4 LYS 10 HG2 0.01 -0.11 -0.03 -0.04 1.46 1.29 1n27A4 LYS 10 HG3 0.02 0.14 -0.16 -0.04 1.46 1.42 1n27A4 LYS 10 HD2 0.02 0.04 -0.04 -0.04 1.69 1.67 1n27A4 LYS 10 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.55 1n27A4 LYS 10 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1n27A4 LYS 10 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 1n27A4 ALA 11 H 0.05 0.10 0.15 -0.55 8.40 8.15 1n27A4 ALA 11 HA 0.02 0.18 0.33 -0.75 4.34 4.11 1n27A4 ALA 11 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 1n27A4 GLY 12 H -0.00 0.68 0.31 -0.55 8.43 8.87 1n27A4 GLY 12 HA2 0.01 -0.00 0.41 -0.51 4.01 3.91 1n27A4 GLY 12 HA3 0.01 0.07 0.57 -0.51 4.01 4.15 1n27A4 ASP 13 H 0.01 0.33 -0.31 -0.55 8.40 7.89 1n27A4 ASP 13 HA 0.04 0.13 0.62 -0.75 4.63 4.66 1n27A4 ASP 13 HB2 0.05 0.08 0.15 -0.04 2.71 2.95 1n27A4 ASP 13 HB3 0.09 -0.04 0.13 -0.04 2.70 2.85 1n27A4 LEU 14 H 0.07 0.13 0.29 -0.55 8.37 8.31 1n27A4 LEU 14 HA -0.09 0.21 0.99 -0.75 4.35 4.70 1n27A4 LEU 14 HB2 0.04 -0.11 0.17 -0.04 1.64 1.71 1n27A4 LEU 14 HB3 -0.45 0.06 0.11 -0.04 1.64 1.32 1n27A4 LEU 14 HG -0.02 0.02 -0.09 -0.04 1.64 1.51 1n27A4 LEU 14 HD13 -0.19 0.04 0.09 -0.04 0.93 0.83 1n27A4 LEU 14 HD23 0.01 0.03 -0.02 -0.04 0.89 0.86 1n27A4 VAL 15 H -0.16 0.77 0.40 -0.55 8.24 8.69 1n27A4 VAL 15 HA 0.14 -0.04 0.92 -0.75 4.13 4.40 1n27A4 VAL 15 HB -0.11 0.06 0.03 -0.04 2.12 2.06 1n27A4 VAL 15 HG13 -0.28 -0.03 -0.36 -0.04 0.97 0.25 1n27A4 VAL 15 HG23 -0.25 -0.00 -0.37 -0.04 0.95 0.28 1n27A4 PHE 16 H 0.34 0.61 0.27 -0.55 8.34 9.01 1n27A4 PHE 16 HA 0.15 0.22 0.73 -0.75 4.62 4.97 1n27A4 PHE 16 HB2 0.40 -0.06 -0.01 -0.04 3.15 3.43 1n27A4 PHE 16 HB3 0.26 0.08 -0.20 -0.04 3.06 3.16 1n27A4 PHE 16 HD2 0.31 0.04 -0.47 -0.04 7.28 7.13 1n27A4 PHE 16 HE2 0.21 0.02 -0.35 -0.04 7.38 7.22 1n27A4 PHE 16 HZ 0.30 0.05 -0.13 -0.04 7.32 7.51 1n27A4 ALA 17 H 0.20 0.78 0.18 -0.55 8.40 9.02 1n27A4 ALA 17 HA 0.07 0.17 0.61 -0.75 4.34 4.44 1n27A4 ALA 17 HB3 -0.10 -0.00 -0.03 -0.04 1.41 1.23 1n27A4 LYS 18 H 0.18 0.22 0.09 -0.55 8.42 8.36 1n27A4 LYS 18 HA 0.19 0.13 0.57 -0.75 4.32 4.46 1n27A4 LYS 18 HB2 0.22 0.02 -0.30 -0.04 1.87 1.77 1n27A4 LYS 18 HB3 0.18 0.01 0.09 -0.04 1.79 2.02 1n27A4 LYS 18 HG2 0.04 -0.06 -0.07 -0.04 1.46 1.32 1n27A4 LYS 18 HG3 0.03 0.12 -0.16 -0.04 1.46 1.42 1n27A4 LYS 18 HD2 -0.08 0.18 -0.27 -0.04 1.69 1.47 1n27A4 LYS 18 HD3 -0.40 -0.07 -0.11 -0.04 1.68 1.06 1n27A4 LYS 18 HE2 -0.89 -0.16 -0.06 -0.04 2.99 1.84 1n27A4 LYS 18 HE3 -0.42 -0.06 -0.06 -0.04 2.99 2.41 1n27A4 MET 19 H 0.22 0.17 0.02 -0.55 8.47 8.34 1n27A4 MET 19 HA 0.11 0.18 0.71 -0.75 4.52 4.77 1n27A4 MET 19 HB2 0.22 0.02 0.07 -0.04 2.15 2.41 1n27A4 MET 19 HB3 0.12 -0.08 0.13 -0.04 2.03 2.16 1n27A4 MET 19 HG2 0.07 0.05 -0.01 -0.04 2.63 2.69 1n27A4 MET 19 HG3 0.19 -0.03 -0.14 -0.04 2.56 2.54 1n27A4 MET 19 HE3 -0.67 0.00 -0.06 -0.04 2.10 1.33 1n27A4 LYS 20 H 0.03 0.13 0.09 -0.55 8.42 8.13 1n27A4 LYS 20 HA 0.00 0.20 0.31 -0.75 4.32 4.08 1n27A4 LYS 20 HB2 0.00 -0.02 0.13 -0.04 1.87 1.95 1n27A4 LYS 20 HB3 -0.03 -0.01 0.23 -0.04 1.79 1.94 1n27A4 LYS 20 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 1n27A4 LYS 20 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 1n27A4 LYS 20 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1n27A4 LYS 20 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1n27A4 LYS 20 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1n27A4 LYS 20 HE3 0.01 0.07 -0.09 -0.04 2.99 2.95 1n27A4 GLY 21 H -0.01 0.68 0.01 -0.55 8.43 8.57 1n27A4 GLY 21 HA2 -0.07 0.02 0.26 -0.51 4.01 3.71 1n27A4 GLY 21 HA3 -0.15 0.10 0.72 -0.51 4.01 4.17 1n27A4 TYR 22 H -0.09 -0.03 -0.24 -0.55 8.29 7.39 1n27A4 TYR 22 HA 0.14 0.07 0.56 -0.75 4.56 4.58 1n27A4 TYR 22 HB2 0.06 -0.16 0.02 -0.04 3.06 2.94 1n27A4 TYR 22 HB3 0.32 0.12 0.04 -0.04 2.98 3.41 1n27A4 TYR 22 HD2 0.06 -0.02 0.00 -0.04 7.15 7.15 1n27A4 TYR 22 HE2 -0.07 -0.01 -0.02 -0.04 6.85 6.71 1n27A4 PRO 23 HA -0.08 0.11 0.41 -0.51 4.44 4.38 1n27A4 PRO 23 HB2 0.06 0.16 -0.01 -0.04 2.28 2.45 1n27A4 PRO 23 HB3 -0.04 0.01 0.11 -0.04 2.02 2.06 1n27A4 PRO 23 HG2 0.53 0.04 -0.07 -0.04 2.03 2.50 1n27A4 PRO 23 HG3 -0.01 -0.06 0.06 -0.04 2.03 1.99 1n27A4 PRO 23 HD2 0.84 0.02 0.20 -0.04 3.68 4.70 1n27A4 PRO 23 HD3 0.31 0.15 0.20 -0.04 3.65 4.27 1n27A4 HIS 24 H -0.21 0.10 0.09 -0.55 8.41 7.85 1n27A4 HIS 24 HA 0.07 0.27 0.62 -0.75 4.63 4.84 1n27A4 HIS 24 HB2 -0.39 0.03 0.18 -0.04 3.26 3.04 1n27A4 HIS 24 HB3 -0.51 -0.00 0.00 -0.04 3.20 2.64 1n27A4 HIS 24 HD2 -0.45 0.02 0.09 -0.04 6.97 6.60 1n27A4 HIS 24 HE1 -0.43 -0.00 -0.04 -0.04 7.75 7.23 1n27A4 TRP 25 H 0.47 0.46 0.25 -0.55 7.97 8.60 1n27A4 TRP 25 HA 0.03 0.11 0.53 -0.75 4.62 4.54 1n27A4 TRP 25 HB2 0.18 0.07 0.01 -0.04 3.23 3.44 1n27A4 TRP 25 HB3 0.16 -0.12 -0.03 -0.04 3.23 3.20 1n27A4 TRP 25 HD1 -0.06 0.24 -0.07 -0.04 7.22 7.28 1n27A4 TRP 25 HE1 -0.13 0.34 0.05 -0.04 10.20 10.41 1n27A4 TRP 25 HE3 0.21 0.06 -0.04 -0.04 7.59 7.78 1n27A4 TRP 25 HZ2 -0.06 -0.10 -0.23 -0.04 7.44 7.00 1n27A4 TRP 25 HZ3 0.13 -0.04 0.02 -0.04 7.13 7.20 1n27A4 TRP 25 HH2 0.02 0.13 0.01 -0.04 7.19 7.31 1n27A4 PRO 26 HA -0.34 0.18 0.69 -0.51 4.44 4.47 1n27A4 PRO 26 HB2 -0.22 -0.01 0.00 -0.04 2.28 2.01 1n27A4 PRO 26 HB3 -0.21 0.07 0.08 -0.04 2.02 1.92 1n27A4 PRO 26 HG2 -0.34 -0.07 0.04 -0.04 2.03 1.62 1n27A4 PRO 26 HG3 -0.53 0.04 0.02 -0.04 2.03 1.52 1n27A4 PRO 26 HD2 -1.73 0.02 0.25 -0.04 3.68 2.18 1n27A4 PRO 26 HD3 -0.91 0.27 0.22 -0.04 3.65 3.20 1n27A4 ALA 27 H -0.21 0.73 0.42 -0.55 8.40 8.78 1n27A4 ALA 27 HA -0.20 -0.05 0.82 -0.75 4.34 4.16 1n27A4 ALA 27 HB3 -0.37 0.03 -0.10 -0.04 1.41 0.93 1n27A4 ARG 28 H -0.36 0.39 0.24 -0.55 8.46 8.18 1n27A4 ARG 28 HA -0.14 0.20 1.02 -0.75 4.34 4.66 1n27A4 ARG 28 HB2 -0.07 0.17 0.02 -0.04 1.90 1.97 1n27A4 ARG 28 HB3 -0.43 -0.07 -0.16 -0.04 1.80 1.10 1n27A4 ARG 28 HG2 -0.81 -0.06 -0.08 -0.04 1.67 0.67 1n27A4 ARG 28 HG3 -0.19 -0.11 -0.08 -0.04 1.67 1.25 1n27A4 ARG 28 HD2 -0.11 -0.07 -0.29 -0.04 3.22 2.71 1n27A4 ARG 28 HD3 -0.04 0.13 -0.15 -0.04 3.22 3.12 1n27A4 ILE 29 H -0.08 0.73 0.18 -0.55 8.25 8.53 1n27A4 ILE 29 HA -0.07 0.18 0.81 -0.75 4.18 4.35 1n27A4 ILE 29 HB -0.02 -0.05 0.20 -0.04 1.89 1.98 1n27A4 ILE 29 HG12 -0.09 0.06 -0.21 -0.04 1.49 1.21 1n27A4 ILE 29 HG13 -0.05 -0.09 -0.10 -0.04 1.21 0.93 1n27A4 ILE 29 HG23 0.02 0.00 -0.25 -0.04 0.93 0.66 1n27A4 ILE 29 HD13 -0.33 -0.00 -0.26 -0.04 0.88 0.25 1n27A4 ASP 30 H -0.03 0.55 0.26 -0.55 8.40 8.64 1n27A4 ASP 30 HA -0.07 0.09 0.62 -0.75 4.63 4.52 1n27A4 ASP 30 HB2 -0.09 -0.02 0.06 -0.04 2.71 2.62 1n27A4 ASP 30 HB3 -0.06 0.03 -0.01 -0.04 2.70 2.63 1n27A4 GLU 31 H -0.05 0.19 0.14 -0.55 8.60 8.34 1n27A4 GLU 31 HA 0.02 0.15 0.88 -0.75 4.29 4.59 1n27A4 GLU 31 HB2 -0.01 -0.02 -0.14 -0.04 2.09 1.88 1n27A4 GLU 31 HB3 -0.01 0.02 0.01 -0.04 1.99 1.96 1n27A4 GLU 31 HG2 0.01 0.05 -0.02 -0.04 2.34 2.33 1n27A4 GLU 31 HG3 0.02 -0.01 0.10 -0.04 2.34 2.42 1n27A4 LEU 32 H 0.03 0.12 0.13 -0.55 8.37 8.10 1n27A4 LEU 32 HA 0.04 0.10 0.31 -0.75 4.35 4.05 1n27A4 LEU 32 HB2 0.03 -0.05 0.16 -0.04 1.64 1.75 1n27A4 LEU 32 HB3 0.04 0.11 0.00 -0.04 1.64 1.75 1n27A4 LEU 32 HG 0.09 -0.06 -0.02 -0.04 1.64 1.61 1n27A4 LEU 32 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1n27A4 LEU 32 HD23 0.18 0.02 -0.04 -0.04 0.89 1.01 1n27A4 PRO 33 HA -0.00 0.07 0.30 -0.51 4.44 4.30 1n27A4 PRO 33 HB2 0.00 0.03 -0.27 -0.04 2.28 2.01 1n27A4 PRO 33 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 1n27A4 PRO 33 HG2 0.02 -0.08 -0.35 -0.04 2.03 1.58 1n27A4 PRO 33 HG3 0.00 0.08 -0.04 -0.04 2.03 2.03 1n27A4 PRO 33 HD2 0.04 0.05 0.17 -0.04 3.68 3.90 1n27A4 PRO 33 HD3 0.00 0.27 0.25 -0.04 3.65 4.14 1n27A4 GLU 34 H -0.00 0.14 0.07 -0.55 8.60 8.26 1n27A4 GLU 34 HA 0.00 0.13 0.61 -0.75 4.29 4.28 1n27A4 GLU 34 HB2 -0.00 -0.02 0.18 -0.04 2.09 2.21 1n27A4 GLU 34 HB3 0.00 0.01 0.21 -0.04 1.99 2.17 1n27A4 GLU 34 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1n27A4 GLU 34 HG3 0.00 0.01 0.02 -0.04 2.34 2.32 1n27A4 GLY 35 H 0.01 0.52 -0.60 -0.55 8.43 7.81 1n27A4 GLY 35 HA2 0.01 0.03 0.26 -0.51 4.01 3.80 1n27A4 GLY 35 HA3 0.01 0.08 0.56 -0.51 4.01 4.15 1n27A4 ALA 36 H 0.02 0.31 0.17 -0.55 8.40 8.35 1n27A4 ALA 36 HA 0.04 0.09 0.31 -0.75 4.34 4.02 1n27A4 ALA 36 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 1n27A4 VAL 37 H 0.11 0.08 0.09 -0.55 8.24 7.97 1n27A4 VAL 37 HA 0.01 0.10 0.61 -0.75 4.13 4.10 1n27A4 VAL 37 HB 0.08 -0.02 0.08 -0.04 2.12 2.22 1n27A4 VAL 37 HG13 0.19 -0.00 -0.17 -0.04 0.97 0.94 1n27A4 VAL 37 HG23 -0.01 0.05 0.03 -0.04 0.95 0.99 1n27A4 LYS 38 H -0.07 0.14 0.12 -0.55 8.42 8.06 1n27A4 LYS 38 HA -0.12 0.21 0.85 -0.75 4.32 4.51 1n27A4 LYS 38 HB2 -0.08 0.06 0.07 -0.04 1.87 1.87 1n27A4 LYS 38 HB3 -0.05 -0.01 0.02 -0.04 1.79 1.71 1n27A4 LYS 38 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.38 1n27A4 LYS 38 HG3 -0.07 -0.08 0.13 -0.04 1.46 1.40 1n27A4 LYS 38 HD2 -0.11 0.24 -0.29 -0.04 1.69 1.50 1n27A4 LYS 38 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.51 1n27A4 LYS 38 HE2 -0.07 -0.04 -0.06 -0.04 2.99 2.78 1n27A4 LYS 38 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.81 1n27A4 PRO 39 HA -0.67 0.07 0.45 -0.51 4.44 3.78 1n27A4 PRO 39 HB2 -0.37 0.14 -0.08 -0.04 2.28 1.92 1n27A4 PRO 39 HB3 -1.50 -0.05 -0.08 -0.04 2.02 0.35 1n27A4 PRO 39 HG2 -0.19 0.05 -0.07 -0.04 2.03 1.77 1n27A4 PRO 39 HG3 -0.17 0.01 -0.04 -0.04 2.03 1.79 1n27A4 PRO 39 HD2 -0.17 0.07 0.17 -0.04 3.68 3.71 1n27A4 PRO 39 HD3 -0.29 0.19 0.07 -0.04 3.65 3.57 1n27A4 PRO 40 HA -0.10 0.14 0.65 -0.51 4.44 4.62 1n27A4 PRO 40 HB2 -0.06 0.02 -0.07 -0.04 2.28 2.13 1n27A4 PRO 40 HB3 -0.06 0.05 0.08 -0.04 2.02 2.04 1n27A4 PRO 40 HG2 -0.07 -0.03 -0.04 -0.04 2.03 1.84 1n27A4 PRO 40 HG3 -0.04 0.07 0.01 -0.04 2.03 2.04 1n27A4 PRO 40 HD2 -0.24 0.06 0.14 -0.04 3.68 3.60 1n27A4 PRO 40 HD3 -0.17 0.16 0.14 -0.04 3.65 3.73 1n27A4 ALA 41 H -0.07 0.15 0.07 -0.55 8.40 8.00 1n27A4 ALA 41 HA -0.10 0.16 0.24 -0.75 4.34 3.89 1n27A4 ALA 41 HB3 -0.05 0.01 0.16 -0.04 1.41 1.49 1n27A4 ASN 42 H -0.13 0.57 -0.02 -0.55 8.53 8.40 1n27A4 ASN 42 HA -0.12 0.09 0.39 -0.75 4.76 4.36 1n27A4 ASN 42 HB2 -0.05 -0.06 -0.36 -0.04 2.88 2.36 1n27A4 ASN 42 HB3 -0.05 -0.05 -0.03 -0.04 2.79 2.62 1n27A4 ASN 42 HD21 -0.05 0.53 0.46 -0.04 7.03 7.93 1n27A4 ASN 42 HD22 -0.02 -0.06 0.11 -0.04 7.74 7.73 1n27A4 LYS 43 H -0.24 0.34 0.24 -0.55 8.42 8.21 1n27A4 LYS 43 HA -0.28 0.14 0.68 -0.75 4.32 4.11 1n27A4 LYS 43 HB2 -0.04 0.04 -0.16 -0.04 1.87 1.67 1n27A4 LYS 43 HB3 0.08 -0.03 -0.36 -0.04 1.79 1.43 1n27A4 LYS 43 HG2 -0.01 0.05 -0.45 -0.04 1.46 1.00 1n27A4 LYS 43 HG3 -0.05 -0.10 -0.47 -0.04 1.46 0.80 1n27A4 LYS 43 HD2 0.07 -0.01 -0.19 -0.04 1.69 1.52 1n27A4 LYS 43 HD3 0.08 0.06 -0.36 -0.04 1.68 1.43 1n27A4 LYS 43 HE2 0.02 -0.03 -0.09 -0.04 2.99 2.85 1n27A4 LYS 43 HE3 0.00 -0.05 -0.11 -0.04 2.99 2.79 1n27A4 TYR 44 H 0.11 0.55 0.24 -0.55 8.29 8.64 1n27A4 TYR 44 HA 0.11 0.20 0.72 -0.75 4.56 4.83 1n27A4 TYR 44 HB2 0.02 -0.01 -0.13 -0.04 3.06 2.90 1n27A4 TYR 44 HB3 0.06 0.04 -0.09 -0.04 2.98 2.95 1n27A4 TYR 44 HD2 0.06 0.09 -0.10 -0.04 7.15 7.17 1n27A4 TYR 44 HE2 0.15 0.00 -0.07 -0.04 6.85 6.89 1n27A4 PRO 45 HA 0.10 0.09 0.54 -0.51 4.44 4.66 1n27A4 PRO 45 HB2 0.06 -0.04 -0.09 -0.04 2.28 2.18 1n27A4 PRO 45 HB3 0.27 0.05 -0.03 -0.04 2.02 2.27 1n27A4 PRO 45 HG2 0.10 0.09 0.02 -0.04 2.03 2.19 1n27A4 PRO 45 HG3 0.12 0.01 -0.11 -0.04 2.03 2.01 1n27A4 PRO 45 HD2 0.24 0.09 0.15 -0.04 3.68 4.12 1n27A4 PRO 45 HD3 0.21 0.16 0.11 -0.04 3.65 4.09 1n27A4 ILE 46 H -0.04 0.57 0.32 -0.55 8.25 8.56 1n27A4 ILE 46 HA -0.14 0.20 0.91 -0.75 4.18 4.40 1n27A4 ILE 46 HB -0.18 0.00 0.15 -0.04 1.89 1.82 1n27A4 ILE 46 HG12 0.04 0.13 0.02 -0.04 1.49 1.64 1n27A4 ILE 46 HG13 -0.08 -0.04 -0.08 -0.04 1.21 0.97 1n27A4 ILE 46 HG23 -0.81 0.02 -0.15 -0.04 0.93 -0.05 1n27A4 ILE 46 HD13 -0.12 0.00 -0.26 -0.04 0.88 0.46 1n27A4 PHE 47 H -0.05 0.49 0.29 -0.55 8.34 8.52 1n27A4 PHE 47 HA -0.03 0.26 0.87 -0.75 4.62 4.97 1n27A4 PHE 47 HB2 -0.14 -0.01 0.06 -0.04 3.15 3.01 1n27A4 PHE 47 HB3 -0.32 -0.01 0.10 -0.04 3.06 2.80 1n27A4 PHE 47 HD2 -0.34 0.06 -0.11 -0.04 7.28 6.84 1n27A4 PHE 47 HE2 0.10 0.08 -0.05 -0.04 7.38 7.47 1n27A4 PHE 47 HZ 0.16 0.00 -0.05 -0.04 7.32 7.39 1n27A4 PHE 48 H -0.26 0.67 0.07 -0.55 8.34 8.27 1n27A4 PHE 48 HA -0.23 0.18 0.87 -0.75 4.62 4.69 1n27A4 PHE 48 HB2 -0.38 -0.10 0.06 -0.04 3.15 2.69 1n27A4 PHE 48 HB3 -0.47 0.04 0.01 -0.04 3.06 2.60 1n27A4 PHE 48 HD2 -0.28 0.09 -0.31 -0.04 7.28 6.74 1n27A4 PHE 48 HE2 -0.11 -0.03 -0.16 -0.04 7.38 7.04 1n27A4 PHE 48 HZ -0.07 -0.01 -0.17 -0.04 7.32 7.03 1n27A4 PHE 49 H -0.20 0.22 0.08 -0.55 8.34 7.89 1n27A4 PHE 49 HA -0.27 0.01 0.34 -0.75 4.62 3.94 1n27A4 PHE 49 HB2 -0.06 0.19 0.04 -0.04 3.15 3.28 1n27A4 PHE 49 HB3 -0.01 0.02 0.09 -0.04 3.06 3.12 1n27A4 PHE 49 HD2 0.03 -0.00 -0.11 -0.04 7.28 7.16 1n27A4 PHE 49 HE2 0.10 0.06 -0.11 -0.04 7.38 7.39 1n27A4 PHE 49 HZ 0.06 0.08 -0.12 -0.04 7.32 7.30 1n27A4 GLY 50 H 0.17 0.18 0.09 -0.55 8.43 8.32 1n27A4 GLY 50 HA2 -0.02 0.01 0.29 -0.51 4.01 3.78 1n27A4 GLY 50 HA3 0.12 0.21 0.55 -0.51 4.01 4.38 1n27A4 THR 51 H -0.03 0.61 -0.47 -0.55 8.28 7.84 1n27A4 THR 51 HA -0.24 0.10 0.59 -0.75 4.39 4.09 1n27A4 THR 51 HB -0.39 -0.05 0.06 -0.04 4.32 3.90 1n27A4 THR 51 HG23 -0.31 -0.02 -0.04 -0.04 1.22 0.81 1n27A4 HIS 52 H -0.36 0.22 -0.08 -0.55 8.41 7.64 1n27A4 HIS 52 HA -0.48 -0.03 0.19 -0.75 4.63 3.55 1n27A4 HIS 52 HB2 0.06 0.11 0.01 -0.04 3.26 3.40 1n27A4 HIS 52 HB3 0.28 -0.02 0.11 -0.04 3.20 3.53 1n27A4 HIS 52 HD2 0.18 -0.06 -0.07 -0.04 6.97 6.98 1n27A4 HIS 52 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.70 1n27A4 GLU 53 H -0.21 0.04 -0.47 -0.55 8.60 7.41 1n27A4 GLU 53 HA -0.05 0.12 0.61 -0.75 4.29 4.22 1n27A4 GLU 53 HB2 -0.53 -0.05 -0.04 -0.04 2.09 1.43 1n27A4 GLU 53 HB3 -0.36 0.01 0.02 -0.04 1.99 1.63 1n27A4 GLU 53 HG2 -0.18 0.06 -0.00 -0.04 2.34 2.18 1n27A4 GLU 53 HG3 -0.32 0.02 -0.03 -0.04 2.34 1.97 1n27A4 THR 54 H -0.06 0.26 0.19 -0.55 8.28 8.13 1n27A4 THR 54 HA 0.20 0.33 0.87 -0.75 4.39 5.04 1n27A4 THR 54 HB -0.11 -0.01 -0.06 -0.04 4.32 4.10 1n27A4 THR 54 HG23 0.21 0.02 -0.20 -0.04 1.22 1.20 1n27A4 ALA 55 H 0.05 0.70 0.31 -0.55 8.40 8.90 1n27A4 ALA 55 HA -0.26 0.08 0.38 -0.75 4.34 3.79 1n27A4 ALA 55 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 1n27A4 PHE 56 H -0.01 0.18 0.10 -0.55 8.34 8.06 1n27A4 PHE 56 HA 0.05 0.37 0.95 -0.75 4.62 5.23 1n27A4 PHE 56 HB2 0.02 -0.02 0.14 -0.04 3.15 3.25 1n27A4 PHE 56 HB3 0.00 0.02 -0.07 -0.04 3.06 2.98 1n27A4 PHE 56 HD2 0.02 0.06 -0.24 -0.04 7.28 7.07 1n27A4 PHE 56 HE2 0.02 -0.00 -0.14 -0.04 7.38 7.22 1n27A4 PHE 56 HZ 0.01 0.02 -0.15 -0.04 7.32 7.16 1n27A4 LEU 57 H 0.16 0.41 0.27 -0.55 8.37 8.66 1n27A4 LEU 57 HA 0.10 0.14 0.80 -0.75 4.35 4.64 1n27A4 LEU 57 HB2 0.08 0.01 -0.03 -0.04 1.64 1.66 1n27A4 LEU 57 HB3 0.09 0.05 0.04 -0.04 1.64 1.78 1n27A4 LEU 57 HG 0.12 0.06 -0.55 -0.04 1.64 1.23 1n27A4 LEU 57 HD13 0.22 0.00 -0.19 -0.04 0.93 0.93 1n27A4 LEU 57 HD23 0.10 0.01 -0.00 -0.04 0.89 0.95 1n27A4 GLY 58 H 0.08 0.12 0.15 -0.55 8.43 8.23 1n27A4 GLY 58 HA2 0.06 0.18 0.87 -0.51 4.01 4.61 1n27A4 GLY 58 HA3 0.05 0.12 0.41 -0.51 4.01 4.08 1n27A4 PRO 59 HA 0.31 0.06 0.02 -0.51 4.44 4.32 1n27A4 PRO 59 HB2 0.20 0.02 -0.00 -0.04 2.28 2.46 1n27A4 PRO 59 HB3 0.49 0.00 -0.08 -0.04 2.02 2.39 1n27A4 PRO 59 HG2 0.12 0.01 0.09 -0.04 2.03 2.21 1n27A4 PRO 59 HG3 0.21 0.17 0.08 -0.04 2.03 2.44 1n27A4 PRO 59 HD2 0.09 0.12 0.22 -0.04 3.68 4.08 1n27A4 PRO 59 HD3 0.21 0.21 0.22 -0.04 3.65 4.24 1n27A4 LYS 60 H 0.07 0.09 -0.30 -0.55 8.42 7.72 1n27A4 LYS 60 HA -0.04 0.10 0.44 -0.75 4.32 4.08 1n27A4 LYS 60 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 1n27A4 LYS 60 HB3 0.03 -0.02 0.08 -0.04 1.79 1.84 1n27A4 LYS 60 HG2 0.04 -0.08 -0.08 -0.04 1.46 1.30 1n27A4 LYS 60 HG3 0.04 0.07 -0.29 -0.04 1.46 1.24 1n27A4 LYS 60 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1n27A4 LYS 60 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.66 1n27A4 LYS 60 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1n27A4 LYS 60 HE3 0.04 0.02 -0.05 -0.04 2.99 2.96 1n27A4 ASP 61 H 0.03 0.43 -0.31 -0.55 8.40 8.00 1n27A4 ASP 61 HA 0.06 0.17 0.72 -0.75 4.63 4.83 1n27A4 ASP 61 HB2 0.07 0.00 0.06 -0.04 2.71 2.79 1n27A4 ASP 61 HB3 0.09 0.03 0.18 -0.04 2.70 2.95 1n27A4 LEU 62 H -0.14 0.42 -0.22 -0.55 8.37 7.89 1n27A4 LEU 62 HA 0.04 0.27 0.81 -0.75 4.35 4.72 1n27A4 LEU 62 HB2 -0.19 0.01 -0.12 -0.04 1.64 1.30 1n27A4 LEU 62 HB3 -0.48 -0.07 -0.11 -0.04 1.64 0.94 1n27A4 LEU 62 HG -0.02 0.03 -0.49 -0.04 1.64 1.12 1n27A4 LEU 62 HD13 -0.18 -0.01 -0.33 -0.04 0.93 0.36 1n27A4 LEU 62 HD23 -0.12 0.03 -0.22 -0.04 0.89 0.54 1n27A4 PHE 63 H 0.20 0.35 0.24 -0.55 8.34 8.58 1n27A4 PHE 63 HA 0.23 0.16 0.65 -0.75 4.62 4.90 1n27A4 PHE 63 HB2 0.18 -0.01 -0.01 -0.04 3.15 3.26 1n27A4 PHE 63 HB3 -0.33 -0.02 -0.00 -0.04 3.06 2.67 1n27A4 PHE 63 HD2 0.00 -0.02 -0.20 -0.04 7.28 7.02 1n27A4 PHE 63 HE2 0.10 -0.03 -0.10 -0.04 7.38 7.31 1n27A4 PHE 63 HZ 0.10 -0.03 -0.04 -0.04 7.32 7.31 1n27A4 PRO 64 HA 0.42 0.13 0.46 -0.51 4.44 4.94 1n27A4 PRO 64 HB2 0.22 -0.11 0.04 -0.04 2.28 2.39 1n27A4 PRO 64 HB3 0.23 0.10 0.14 -0.04 2.02 2.45 1n27A4 PRO 64 HG2 0.32 0.00 0.15 -0.04 2.03 2.46 1n27A4 PRO 64 HG3 0.20 0.07 0.12 -0.04 2.03 2.38 1n27A4 PRO 64 HD2 0.63 0.13 0.24 -0.04 3.68 4.63 1n27A4 PRO 64 HD3 0.38 0.18 0.18 -0.04 3.65 4.36 1n27A4 TYR 65 H 0.32 0.58 0.41 -0.55 8.29 9.04 1n27A4 TYR 65 HA 0.29 0.07 0.15 -0.75 4.56 4.32 1n27A4 TYR 65 HB2 -0.12 -0.02 -0.49 -0.04 3.06 2.39 1n27A4 TYR 65 HB3 0.03 0.00 0.04 -0.04 2.98 3.01 1n27A4 TYR 65 HD2 -0.44 -0.01 -0.12 -0.04 7.15 6.54 1n27A4 TYR 65 HE2 0.00 0.06 -0.06 -0.04 6.85 6.81 1n27A4 LYS 66 H 0.18 0.14 -0.05 -0.55 8.42 8.13 1n27A4 LYS 66 HA -0.17 0.10 0.22 -0.75 4.32 3.71 1n27A4 LYS 66 HB2 0.06 -0.05 0.06 -0.04 1.87 1.90 1n27A4 LYS 66 HB3 -0.00 0.05 0.05 -0.04 1.79 1.84 1n27A4 LYS 66 HG2 0.06 0.07 0.05 -0.04 1.46 1.60 1n27A4 LYS 66 HG3 0.17 -0.05 0.09 -0.04 1.46 1.63 1n27A4 LYS 66 HD2 0.06 -0.04 0.05 -0.04 1.69 1.73 1n27A4 LYS 66 HD3 0.04 0.02 0.03 -0.04 1.68 1.72 1n27A4 LYS 66 HE2 0.11 -0.02 0.07 -0.04 2.99 3.10 1n27A4 LYS 66 HE3 0.06 0.00 0.04 -0.04 2.99 3.04 1n27A4 GLU 67 H 0.09 0.11 -0.64 -0.55 8.60 7.61 1n27A4 GLU 67 HA -0.16 0.10 0.68 -0.75 4.29 4.16 1n27A4 GLU 67 HB2 0.11 0.03 0.14 -0.04 2.09 2.33 1n27A4 GLU 67 HB3 -0.52 0.01 0.10 -0.04 1.99 1.54 1n27A4 GLU 67 HG2 -0.05 -0.02 0.03 -0.04 2.34 2.26 1n27A4 GLU 67 HG3 -0.05 0.00 0.06 -0.04 2.34 2.31 1n27A4 TYR 68 H 0.23 0.45 0.04 -0.55 8.29 8.46 1n27A4 TYR 68 HA -0.40 -0.01 0.15 -0.75 4.56 3.54 1n27A4 TYR 68 HB2 -0.05 0.11 -0.04 -0.04 3.06 3.03 1n27A4 TYR 68 HB3 -1.29 -0.09 0.09 -0.04 2.98 1.64 1n27A4 TYR 68 HD2 -0.95 0.13 -0.01 -0.04 7.15 6.28 1n27A4 TYR 68 HE2 -0.13 0.00 0.01 -0.04 6.85 6.69 1n27A4 LYS 69 H -0.09 0.41 -0.58 -0.55 8.42 7.61 1n27A4 LYS 69 HA 0.14 -0.00 0.31 -0.75 4.32 4.01 1n27A4 LYS 69 HB2 -1.09 -0.00 -0.09 -0.04 1.87 0.64 1n27A4 LYS 69 HB3 -0.29 0.07 0.01 -0.04 1.79 1.54 1n27A4 LYS 69 HG2 -0.12 -0.01 -0.20 -0.04 1.46 1.09 1n27A4 LYS 69 HG3 -0.15 -0.00 -0.00 -0.04 1.46 1.26 1n27A4 LYS 69 HD2 -0.42 -0.03 -0.07 -0.04 1.69 1.13 1n27A4 LYS 69 HD3 -0.16 0.00 -0.03 -0.04 1.68 1.46 1n27A4 LYS 69 HE2 0.11 0.01 -0.03 -0.04 2.99 3.03 1n27A4 LYS 69 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00 1n27A4 ASP 70 H -0.11 0.16 -0.17 -0.55 8.40 7.73 1n27A4 ASP 70 HA -0.02 0.19 0.65 -0.75 4.63 4.70 1n27A4 ASP 70 HB2 -0.08 0.02 0.09 -0.04 2.71 2.70 1n27A4 ASP 70 HB3 -0.12 -0.08 0.12 -0.04 2.70 2.58 1n27A4 LYS 71 H -0.19 0.04 -0.08 -0.55 8.42 7.64 1n27A4 LYS 71 HA -0.10 0.03 0.13 -0.75 4.32 3.62 1n27A4 LYS 71 HB2 -0.30 -0.02 0.08 -0.04 1.87 1.59 1n27A4 LYS 71 HB3 -0.51 -0.04 0.09 -0.04 1.79 1.28 1n27A4 LYS 71 HG2 -0.34 0.03 -0.14 -0.04 1.46 0.96 1n27A4 LYS 71 HG3 -0.11 0.01 0.03 -0.04 1.46 1.34 1n27A4 LYS 71 HD2 -0.36 -0.02 -0.03 -0.04 1.69 1.24 1n27A4 LYS 71 HD3 -0.10 -0.00 -0.03 -0.04 1.68 1.51 1n27A4 LYS 71 HE2 -0.11 0.01 -0.01 -0.04 2.99 2.84 1n27A4 LYS 71 HE3 -0.22 -0.00 -0.00 -0.04 2.99 2.72 1n27A4 PHE 72 H -0.25 0.61 -0.09 -0.55 8.34 8.05 1n27A4 PHE 72 HA -0.26 0.08 0.72 -0.75 4.62 4.41 1n27A4 PHE 72 HB2 -1.68 0.07 -0.03 -0.04 3.15 1.47 1n27A4 PHE 72 HB3 -0.94 0.02 -0.02 -0.04 3.06 2.08 1n27A4 PHE 72 HD2 -0.58 0.09 -0.23 -0.04 7.28 6.52 1n27A4 PHE 72 HE2 -1.15 0.00 -0.09 -0.04 7.38 6.11 1n27A4 PHE 72 HZ -1.20 0.00 -0.06 -0.04 7.32 6.02 1n27A4 GLY 73 H -0.01 0.20 -0.32 -0.55 8.43 7.76 1n27A4 GLY 73 HA2 0.52 -0.00 0.45 -0.51 4.01 4.47 1n27A4 GLY 73 HA3 0.45 0.12 0.39 -0.51 4.01 4.46 1n27A4 LYS 74 H 0.26 0.44 0.26 -0.55 8.42 8.82 1n27A4 LYS 74 HA 0.10 0.10 0.54 -0.75 4.32 4.30 1n27A4 LYS 74 HB2 0.02 -0.13 0.08 -0.04 1.87 1.80 1n27A4 LYS 74 HB3 0.05 0.19 -0.23 -0.04 1.79 1.75 1n27A4 LYS 74 HG2 0.03 0.10 -0.20 -0.04 1.46 1.35 1n27A4 LYS 74 HG3 -0.04 0.02 -0.31 -0.04 1.46 1.09 1n27A4 LYS 74 HD2 -0.01 -0.07 -0.08 -0.04 1.69 1.49 1n27A4 LYS 74 HD3 0.00 -0.06 -0.08 -0.04 1.68 1.50 1n27A4 LYS 74 HE2 0.02 0.16 -0.34 -0.04 2.99 2.79 1n27A4 LYS 74 HE3 0.05 0.02 -0.21 -0.04 2.99 2.80 1n27A4 SER 75 H 0.02 0.15 0.12 -0.55 8.46 8.20 1n27A4 SER 75 HA 0.06 0.02 0.30 -0.75 4.49 4.11 1n27A4 SER 75 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 1n27A4 SER 75 HB3 0.01 -0.00 0.04 -0.04 3.93 3.94 1n27A4 ASN 76 H -0.21 0.11 0.23 -0.55 8.53 8.12 1n27A4 ASN 76 HA -0.29 0.16 0.80 -0.75 4.76 4.68 1n27A4 ASN 76 HB2 -1.36 0.24 0.05 -0.04 2.88 1.76 1n27A4 ASN 76 HB3 -1.49 -0.05 0.11 -0.04 2.79 1.33 1n27A4 ASN 76 HD21 -0.43 0.13 0.03 -0.04 7.03 6.73 1n27A4 ASN 76 HD22 -0.23 -0.01 0.06 -0.04 7.74 7.51 1n27A4 LYS 77 H -0.15 0.19 0.14 -0.55 8.42 8.05 1n27A4 LYS 77 HA -0.05 0.08 0.23 -0.75 4.32 3.82 1n27A4 LYS 77 HB2 -0.06 0.02 0.13 -0.04 1.87 1.92 1n27A4 LYS 77 HB3 -0.03 0.02 -0.01 -0.04 1.79 1.72 1n27A4 LYS 77 HG2 -0.01 -0.01 0.11 -0.04 1.46 1.51 1n27A4 LYS 77 HG3 -0.02 0.02 0.03 -0.04 1.46 1.44 1n27A4 LYS 77 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1n27A4 LYS 77 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1n27A4 LYS 77 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1n27A4 LYS 77 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1n27A4 ARG 78 H -0.12 0.04 -0.35 -0.55 8.46 7.47 1n27A4 ARG 78 HA 0.11 0.06 0.81 -0.75 4.34 4.56 1n27A4 ARG 78 HB2 0.12 -0.03 0.12 -0.04 1.90 2.07 1n27A4 ARG 78 HB3 0.40 0.07 0.04 -0.04 1.80 2.27 1n27A4 ARG 78 HG2 0.19 -0.01 0.04 -0.04 1.67 1.85 1n27A4 ARG 78 HG3 0.48 0.01 0.05 -0.04 1.67 2.17 1n27A4 ARG 78 HD2 0.42 0.01 0.04 -0.04 3.22 3.64 1n27A4 ARG 78 HD3 0.26 -0.00 0.13 -0.04 3.22 3.57 1n27A4 LYS 79 H 0.11 0.13 0.20 -0.55 8.42 8.31 1n27A4 LYS 79 HA 0.08 0.07 0.54 -0.75 4.32 4.25 1n27A4 LYS 79 HB2 0.06 0.08 0.17 -0.04 1.87 2.14 1n27A4 LYS 79 HB3 0.09 0.03 0.07 -0.04 1.79 1.93 1n27A4 LYS 79 HG2 0.05 -0.10 0.12 -0.04 1.46 1.49 1n27A4 LYS 79 HG3 0.04 0.02 0.11 -0.04 1.46 1.60 1n27A4 LYS 79 HD2 0.03 0.03 0.05 -0.04 1.69 1.76 1n27A4 LYS 79 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1n27A4 LYS 79 HE2 0.02 -0.00 0.03 -0.04 2.99 2.99 1n27A4 LYS 79 HE3 0.02 -0.00 0.04 -0.04 2.99 3.00 1n27A4 GLY 80 H 0.09 0.14 0.12 -0.55 8.43 8.24 1n27A4 GLY 80 HA2 0.10 0.03 0.39 -0.51 4.01 4.02 1n27A4 GLY 80 HA3 0.25 0.21 0.46 -0.51 4.01 4.43 1n27A4 PHE 81 H 0.19 0.57 -0.82 -0.55 8.34 7.73 1n27A4 PHE 81 HA -0.84 0.09 0.36 -0.75 4.62 3.48 1n27A4 PHE 81 HB2 -0.92 0.04 0.08 -0.04 3.15 2.31 1n27A4 PHE 81 HB3 -0.34 0.13 0.12 -0.04 3.06 2.93 1n27A4 PHE 81 HD2 -1.00 -0.07 -0.12 -0.04 7.28 6.05 1n27A4 PHE 81 HE2 -0.11 0.07 -0.11 -0.04 7.38 7.19 1n27A4 PHE 81 HZ 0.01 0.27 0.14 -0.04 7.32 7.71 1n27A4 ASN 82 H 0.10 0.18 -0.14 -0.55 8.53 8.12 1n27A4 ASN 82 HA 0.12 0.12 0.46 -0.75 4.76 4.71 1n27A4 ASN 82 HB2 0.06 0.08 0.10 -0.04 2.88 3.08 1n27A4 ASN 82 HB3 0.05 -0.01 -0.01 -0.04 2.79 2.77 1n27A4 ASN 82 HD21 0.11 -0.03 0.02 -0.04 7.03 7.09 1n27A4 ASN 82 HD22 0.07 0.04 -0.01 -0.04 7.74 7.80 1n27A4 GLU 83 H 0.04 0.01 -0.25 -0.55 8.60 7.86 1n27A4 GLU 83 HA -0.00 0.08 0.48 -0.75 4.29 4.09 1n27A4 GLU 83 HB2 0.02 -0.08 0.19 -0.04 2.09 2.18 1n27A4 GLU 83 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1n27A4 GLU 83 HG2 -0.10 0.02 0.09 -0.04 2.34 2.31 1n27A4 GLU 83 HG3 -0.05 -0.04 0.07 -0.04 2.34 2.28 1n27A4 GLY 84 H 0.01 0.57 -0.24 -0.55 8.43 8.22 1n27A4 GLY 84 HA2 0.06 -0.18 0.22 -0.51 4.01 3.60 1n27A4 GLY 84 HA3 -0.06 0.22 0.10 -0.51 4.01 3.76 1n27A4 LEU 85 H -0.12 0.65 0.00 -0.55 8.37 8.36 1n27A4 LEU 85 HA -0.09 -0.01 0.26 -0.75 4.35 3.76 1n27A4 LEU 85 HB2 0.07 0.02 0.11 -0.04 1.64 1.80 1n27A4 LEU 85 HB3 0.08 -0.01 -0.02 -0.04 1.64 1.65 1n27A4 LEU 85 HG -0.15 0.08 0.05 -0.04 1.64 1.58 1n27A4 LEU 85 HD13 0.30 -0.01 -0.20 -0.04 0.93 0.97 1n27A4 LEU 85 HD23 0.15 -0.00 -0.00 -0.04 0.89 1.00 1n27A4 TRP 86 H 0.18 0.33 -0.57 -0.55 7.97 7.37 1n27A4 TRP 86 HA -0.06 0.07 0.65 -0.75 4.62 4.52 1n27A4 TRP 86 HB2 -0.04 0.01 0.09 -0.04 3.23 3.24 1n27A4 TRP 86 HB3 -0.07 0.15 0.13 -0.04 3.23 3.41 1n27A4 TRP 86 HD1 -0.02 -0.01 0.01 -0.04 7.22 7.16 1n27A4 TRP 86 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.13 1n27A4 TRP 86 HE3 -0.10 0.07 -0.33 -0.04 7.59 7.19 1n27A4 TRP 86 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.36 1n27A4 TRP 86 HZ3 -0.04 -0.01 -0.06 -0.04 7.13 6.97 1n27A4 TRP 86 HH2 -0.01 0.00 -0.03 -0.04 7.19 7.11 1n27A4 GLU 87 H 0.06 0.47 -0.05 -0.55 8.60 8.53 1n27A4 GLU 87 HA -0.09 0.04 0.35 -0.75 4.29 3.84 1n27A4 GLU 87 HB2 -0.37 0.12 0.26 -0.04 2.09 2.06 1n27A4 GLU 87 HB3 -1.76 -0.01 0.03 -0.04 1.99 0.20 1n27A4 GLU 87 HG2 0.39 0.02 0.03 -0.04 2.34 2.73 1n27A4 GLU 87 HG3 0.14 -0.08 0.04 -0.04 2.34 2.40 1n27A4 ILE 88 H -0.55 0.36 -0.03 -0.55 8.25 7.48 1n27A4 ILE 88 HA -0.33 0.03 0.21 -0.75 4.18 3.35 1n27A4 ILE 88 HB -0.21 -0.06 0.00 -0.04 1.89 1.58 1n27A4 ILE 88 HG12 -1.21 0.04 -0.07 -0.04 1.49 0.21 1n27A4 ILE 88 HG13 -0.41 -0.00 0.06 -0.04 1.21 0.82 1n27A4 ILE 88 HG23 -0.22 0.02 -0.09 -0.04 0.93 0.60 1n27A4 ILE 88 HD13 -0.69 -0.03 0.02 -0.04 0.88 0.13 1n27A4 GLU 89 H -0.27 0.13 -0.75 -0.55 8.60 7.16 1n27A4 GLU 89 HA -0.09 0.07 0.59 -0.75 4.29 4.10 1n27A4 GLU 89 HB2 -0.23 0.17 0.13 -0.04 2.09 2.11 1n27A4 GLU 89 HB3 -0.22 -0.05 -0.02 -0.04 1.99 1.66 1n27A4 GLU 89 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 1n27A4 GLU 89 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1n27A4 ASN 90 H -0.52 0.44 0.06 -0.55 8.53 7.96 1n27A4 ASN 90 HA -0.36 0.04 0.44 -0.75 4.76 4.12 1n27A4 ASN 90 HB2 -1.11 0.05 0.13 -0.04 2.88 1.92 1n27A4 ASN 90 HB3 -0.64 -0.08 0.09 -0.04 2.79 2.11 1n27A4 ASN 90 HD21 -2.16 0.44 0.12 -0.04 7.03 5.39 1n27A4 ASN 90 HD22 -1.65 -0.11 0.02 -0.04 7.74 5.97 1n27A4 SER 91 H -0.26 0.41 -0.41 -0.55 8.46 7.65 1n27A4 SER 91 HA -0.07 -0.05 0.44 -0.75 4.49 4.07 1n27A4 SER 91 HB2 -0.14 0.02 -0.08 -0.04 3.95 3.71 1n27A4 SER 91 HB3 -0.05 0.06 0.11 -0.04 3.93 4.02 1n27A4 GLY 92 H -0.07 0.55 0.22 -0.55 8.43 8.58 1n27A4 GLY 92 HA2 -0.02 -0.05 0.15 -0.51 4.01 3.58 1n27A4 GLY 92 HA3 -0.03 0.13 0.49 -0.51 4.01 4.09 1n27A4 PRO 93 HA -0.02 0.05 0.75 -0.51 4.44 4.71 1n27A4 PRO 93 HB2 -0.00 -0.00 0.01 -0.04 2.28 2.25 1n27A4 PRO 93 HB3 -0.00 -0.00 0.15 -0.04 2.02 2.12 1n27A4 PRO 93 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1n27A4 PRO 93 HG3 0.00 0.00 0.08 -0.04 2.03 2.07 1n27A4 PRO 93 HD2 -0.00 0.13 0.24 -0.04 3.68 4.00 1n27A4 PRO 93 HD3 -0.00 0.08 0.11 -0.04 3.65 3.80 1n27A4 SER 94 H -0.02 0.05 0.02 -0.55 8.46 7.96 1n27A4 SER 94 HA -0.02 -0.07 0.38 -0.75 4.49 4.03 1n27A4 SER 94 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.90 1n27A4 SER 94 HB3 -0.01 0.08 0.18 -0.04 3.93 4.14 1n27A4 SER 95 H -0.02 0.19 0.14 -0.55 8.46 8.22 1n27A4 SER 95 HA -0.04 0.17 0.56 -0.75 4.49 4.43 1n27A4 SER 95 HB2 -0.07 -0.01 -0.04 -0.04 3.95 3.79 1n27A4 SER 95 HB3 -0.07 0.30 -0.17 -0.04 3.93 3.94 1n27A4 GLY 96 H -0.04 0.35 0.03 -0.55 8.43 8.22 1n27A4 GLY 96 HA2 -0.03 0.06 0.16 -0.51 4.01 3.69 1n27A4 GLY 96 HA3 -0.02 0.18 0.58 -0.51 4.01 4.24