============================================================================= 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 -5.628 -5.218 -6.314 -99.200 -91.000 PHE 16 1.000 -1.892 1.759 2.314 -99.200 -91.000 TYR 22 0.840 4.169 -7.788 10.894 -99.200 -91.000 HIS 24 0.900 -5.575 -2.494 7.404 -99.200 -91.000 TRP 25 1.040 4.778 -2.789 6.094 -99.200 -91.000 TRP6 25 1.020 5.384 -2.911 8.410 -99.200 -91.000 TYR 44 0.840 -2.443 -9.984 -8.053 -99.200 -91.000 PHE 47 1.000 10.301 -4.120 -2.865 -99.200 -91.000 PHE 48 1.000 4.452 -7.641 2.766 -99.200 -91.000 PHE 49 1.000 6.947 0.721 -2.262 -99.200 -91.000 HIS 52 0.900 13.976 -2.340 -0.077 -99.200 -91.000 PHE 56 1.000 5.978 -15.086 -5.037 -99.200 -91.000 PHE 63 1.000 -8.661 -4.311 2.041 -99.200 -91.000 TYR 65 0.840 -0.991 4.682 -1.977 -99.200 -91.000 TYR 68 0.840 -9.667 0.672 1.495 -99.200 -91.000 PHE 72 1.000 -7.172 -0.352 4.692 -99.200 -91.000 PHE 81 1.000 2.569 1.046 8.394 -99.200 -91.000 TRP 86 1.040 10.104 9.896 2.254 -99.200 -91.000 TRP6 86 1.020 11.310 9.600 0.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n27A13 GLY 1 HA2 -0.00 -0.06 0.15 -0.51 4.01 3.59 1n27A13 GLY 1 HA3 -0.00 -0.11 0.21 -0.51 4.01 3.60 1n27A13 SER 2 H -0.00 0.04 0.08 -0.55 8.46 8.03 1n27A13 SER 2 HA -0.00 -0.03 0.56 -0.75 4.49 4.26 1n27A13 SER 2 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.00 1n27A13 SER 2 HB3 -0.00 0.12 -0.01 -0.04 3.93 3.99 1n27A13 SER 3 H -0.00 0.01 0.19 -0.55 8.46 8.11 1n27A13 SER 3 HA -0.02 0.15 0.57 -0.75 4.49 4.44 1n27A13 SER 3 HB2 -0.02 -0.05 -0.01 -0.04 3.95 3.83 1n27A13 SER 3 HB3 -0.01 0.05 0.10 -0.04 3.93 4.03 1n27A13 GLY 4 H -0.02 0.25 0.11 -0.55 8.43 8.22 1n27A13 GLY 4 HA2 0.01 -0.04 0.19 -0.51 4.01 3.65 1n27A13 GLY 4 HA3 0.00 0.17 0.59 -0.51 4.01 4.26 1n27A13 SER 5 H 0.03 0.12 0.06 -0.55 8.46 8.11 1n27A13 SER 5 HA 0.05 -0.01 0.43 -0.75 4.49 4.20 1n27A13 SER 5 HB2 0.01 0.16 0.24 -0.04 3.95 4.32 1n27A13 SER 5 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 1n27A13 SER 6 H -0.02 0.66 0.20 -0.55 8.46 8.75 1n27A13 SER 6 HA -0.09 0.12 0.72 -0.75 4.49 4.49 1n27A13 SER 6 HB2 -0.02 0.00 0.02 -0.04 3.95 3.91 1n27A13 SER 6 HB3 -0.05 -0.01 0.04 -0.04 3.93 3.87 1n27A13 GLY 7 H -0.31 0.31 0.14 -0.55 8.43 8.03 1n27A13 GLY 7 HA2 -0.11 0.07 0.28 -0.51 4.01 3.74 1n27A13 GLY 7 HA3 -0.16 0.12 0.36 -0.51 4.01 3.82 1n27A13 GLU 8 H -0.08 0.20 0.08 -0.55 8.60 8.25 1n27A13 GLU 8 HA 0.08 0.06 0.76 -0.75 4.29 4.43 1n27A13 GLU 8 HB2 0.04 -0.01 0.18 -0.04 2.09 2.25 1n27A13 GLU 8 HB3 0.18 0.12 0.04 -0.04 1.99 2.28 1n27A13 GLU 8 HG2 0.15 0.02 0.05 -0.04 2.34 2.52 1n27A13 GLU 8 HG3 0.04 -0.05 0.04 -0.04 2.34 2.33 1n27A13 TYR 9 H -0.31 0.17 0.04 -0.55 8.29 7.64 1n27A13 TYR 9 HA -0.12 0.02 0.37 -0.75 4.56 4.08 1n27A13 TYR 9 HB2 -0.86 -0.00 -0.10 -0.04 3.06 2.07 1n27A13 TYR 9 HB3 -0.27 0.02 -0.06 -0.04 2.98 2.62 1n27A13 TYR 9 HD2 -0.23 -0.03 -0.04 -0.04 7.15 6.81 1n27A13 TYR 9 HE2 0.01 -0.02 -0.10 -0.04 6.85 6.69 1n27A13 LYS 10 H 0.03 0.17 0.15 -0.55 8.42 8.22 1n27A13 LYS 10 HA 0.07 0.16 0.67 -0.75 4.32 4.47 1n27A13 LYS 10 HB2 0.03 0.02 0.01 -0.04 1.87 1.89 1n27A13 LYS 10 HB3 0.05 -0.07 0.14 -0.04 1.79 1.87 1n27A13 LYS 10 HG2 0.10 0.13 -0.16 -0.04 1.46 1.49 1n27A13 LYS 10 HG3 0.04 0.09 -0.40 -0.04 1.46 1.15 1n27A13 LYS 10 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.64 1n27A13 LYS 10 HD3 0.05 -0.03 -0.00 -0.04 1.68 1.65 1n27A13 LYS 10 HE2 0.07 -0.00 -0.04 -0.04 2.99 2.98 1n27A13 LYS 10 HE3 0.04 0.07 -0.04 -0.04 2.99 3.02 1n27A13 ALA 11 H 0.04 0.09 0.12 -0.55 8.40 8.11 1n27A13 ALA 11 HA 0.00 0.23 0.31 -0.75 4.34 4.13 1n27A13 ALA 11 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1n27A13 GLY 12 H -0.01 0.43 0.29 -0.55 8.43 8.59 1n27A13 GLY 12 HA2 0.00 0.00 0.38 -0.51 4.01 3.88 1n27A13 GLY 12 HA3 0.00 0.09 0.59 -0.51 4.01 4.18 1n27A13 ASP 13 H -0.00 0.22 -0.14 -0.55 8.40 7.94 1n27A13 ASP 13 HA 0.02 0.18 0.84 -0.75 4.63 4.91 1n27A13 ASP 13 HB2 0.04 0.06 0.09 -0.04 2.71 2.86 1n27A13 ASP 13 HB3 0.07 -0.11 0.19 -0.04 2.70 2.80 1n27A13 LEU 14 H 0.03 0.16 0.25 -0.55 8.37 8.26 1n27A13 LEU 14 HA -0.09 0.16 1.00 -0.75 4.35 4.66 1n27A13 LEU 14 HB2 -0.16 -0.11 0.10 -0.04 1.64 1.43 1n27A13 LEU 14 HB3 -0.50 0.09 0.10 -0.04 1.64 1.29 1n27A13 LEU 14 HG -0.09 -0.04 -0.32 -0.04 1.64 1.15 1n27A13 LEU 14 HD13 -0.42 0.01 0.02 -0.04 0.93 0.50 1n27A13 LEU 14 HD23 0.05 0.05 0.02 -0.04 0.89 0.97 1n27A13 VAL 15 H -0.16 0.71 0.32 -0.55 8.24 8.56 1n27A13 VAL 15 HA 0.04 -0.00 0.86 -0.75 4.13 4.27 1n27A13 VAL 15 HB -0.15 0.11 0.01 -0.04 2.12 2.05 1n27A13 VAL 15 HG13 -0.45 -0.04 -0.32 -0.04 0.97 0.12 1n27A13 VAL 15 HG23 -0.22 -0.02 -0.39 -0.04 0.95 0.28 1n27A13 PHE 16 H 0.28 0.30 0.08 -0.55 8.34 8.45 1n27A13 PHE 16 HA 0.10 0.19 0.74 -0.75 4.62 4.89 1n27A13 PHE 16 HB2 0.29 -0.06 -0.00 -0.04 3.15 3.34 1n27A13 PHE 16 HB3 0.14 0.08 -0.26 -0.04 3.06 2.99 1n27A13 PHE 16 HD2 0.22 0.01 -0.36 -0.04 7.28 7.11 1n27A13 PHE 16 HE2 0.04 0.01 -0.23 -0.04 7.38 7.16 1n27A13 PHE 16 HZ 0.22 0.06 -0.04 -0.04 7.32 7.52 1n27A13 ALA 17 H 0.09 0.70 0.10 -0.55 8.40 8.74 1n27A13 ALA 17 HA 0.03 0.19 0.64 -0.75 4.34 4.44 1n27A13 ALA 17 HB3 -0.36 -0.02 -0.11 -0.04 1.41 0.88 1n27A13 LYS 18 H 0.08 0.23 0.04 -0.55 8.42 8.22 1n27A13 LYS 18 HA 0.11 0.14 0.73 -0.75 4.32 4.54 1n27A13 LYS 18 HB2 0.08 0.01 -0.26 -0.04 1.87 1.66 1n27A13 LYS 18 HB3 0.10 0.01 0.11 -0.04 1.79 1.97 1n27A13 LYS 18 HG2 -0.03 -0.07 -0.08 -0.04 1.46 1.24 1n27A13 LYS 18 HG3 0.00 0.16 -0.17 -0.04 1.46 1.42 1n27A13 LYS 18 HD2 -0.15 0.14 -0.39 -0.04 1.69 1.25 1n27A13 LYS 18 HD3 -0.57 -0.07 -0.21 -0.04 1.68 0.79 1n27A13 LYS 18 HE2 -0.22 0.10 -0.04 -0.04 2.99 2.79 1n27A13 LYS 18 HE3 -0.85 -0.17 -0.05 -0.04 2.99 1.89 1n27A13 MET 19 H 0.21 0.19 -0.01 -0.55 8.47 8.30 1n27A13 MET 19 HA 0.11 0.08 0.63 -0.75 4.52 4.59 1n27A13 MET 19 HB2 0.07 0.00 0.05 -0.04 2.15 2.23 1n27A13 MET 19 HB3 0.15 0.16 -0.02 -0.04 2.03 2.28 1n27A13 MET 19 HG2 -0.05 -0.02 0.06 -0.04 2.63 2.58 1n27A13 MET 19 HG3 -0.04 -0.01 -0.05 -0.04 2.56 2.42 1n27A13 MET 19 HE3 -1.25 -0.00 -0.03 -0.04 2.10 0.78 1n27A13 LYS 20 H 0.08 0.10 0.14 -0.55 8.42 8.18 1n27A13 LYS 20 HA 0.06 0.09 0.60 -0.75 4.32 4.32 1n27A13 LYS 20 HB2 0.04 0.02 0.16 -0.04 1.87 2.05 1n27A13 LYS 20 HB3 0.06 -0.02 0.12 -0.04 1.79 1.91 1n27A13 LYS 20 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 1n27A13 LYS 20 HG3 0.03 0.02 -0.00 -0.04 1.46 1.47 1n27A13 LYS 20 HD2 0.03 0.03 0.05 -0.04 1.69 1.77 1n27A13 LYS 20 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1n27A13 LYS 20 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1n27A13 LYS 20 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1n27A13 GLY 21 H 0.05 0.19 0.15 -0.55 8.43 8.27 1n27A13 GLY 21 HA2 -0.00 0.00 0.35 -0.51 4.01 3.85 1n27A13 GLY 21 HA3 -0.02 0.02 0.17 -0.51 4.01 3.66 1n27A13 TYR 22 H 0.27 0.27 -0.67 -0.55 8.29 7.60 1n27A13 TYR 22 HA 0.13 0.03 0.49 -0.75 4.56 4.46 1n27A13 TYR 22 HB2 0.11 -0.09 -0.01 -0.04 3.06 3.03 1n27A13 TYR 22 HB3 0.34 0.13 0.08 -0.04 2.98 3.48 1n27A13 TYR 22 HD2 0.25 0.10 0.04 -0.04 7.15 7.50 1n27A13 TYR 22 HE2 -0.03 -0.03 0.01 -0.04 6.85 6.77 1n27A13 PRO 23 HA -0.06 0.14 0.62 -0.51 4.44 4.63 1n27A13 PRO 23 HB2 0.07 0.11 0.02 -0.04 2.28 2.44 1n27A13 PRO 23 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1n27A13 PRO 23 HG2 0.38 0.04 -0.05 -0.04 2.03 2.36 1n27A13 PRO 23 HG3 0.05 -0.04 0.07 -0.04 2.03 2.06 1n27A13 PRO 23 HD2 0.80 0.05 0.20 -0.04 3.68 4.68 1n27A13 PRO 23 HD3 0.21 0.14 0.17 -0.04 3.65 4.13 1n27A13 HIS 24 H -0.07 0.11 0.06 -0.55 8.41 7.96 1n27A13 HIS 24 HA 0.00 0.27 0.42 -0.75 4.63 4.56 1n27A13 HIS 24 HB2 -0.38 0.01 0.14 -0.04 3.26 3.00 1n27A13 HIS 24 HB3 -0.57 -0.01 -0.02 -0.04 3.20 2.54 1n27A13 HIS 24 HD2 -1.20 0.05 -0.12 -0.04 6.97 5.66 1n27A13 HIS 24 HE1 -0.21 -0.01 -0.01 -0.04 7.75 7.48 1n27A13 TRP 25 H 0.39 0.49 0.31 -0.55 7.97 8.61 1n27A13 TRP 25 HA -0.03 0.10 0.42 -0.75 4.62 4.35 1n27A13 TRP 25 HB2 0.21 0.09 0.02 -0.04 3.23 3.51 1n27A13 TRP 25 HB3 0.09 -0.09 -0.01 -0.04 3.23 3.19 1n27A13 TRP 25 HD1 -0.04 0.22 -0.11 -0.04 7.22 7.25 1n27A13 TRP 25 HE1 -0.01 0.13 -0.03 -0.04 10.20 10.25 1n27A13 TRP 25 HE3 0.41 0.06 -0.03 -0.04 7.59 8.00 1n27A13 TRP 25 HZ2 0.11 -0.11 -0.07 -0.04 7.44 7.32 1n27A13 TRP 25 HZ3 0.51 -0.04 0.01 -0.04 7.13 7.57 1n27A13 TRP 25 HH2 0.25 0.15 -0.01 -0.04 7.19 7.54 1n27A13 PRO 26 HA -0.08 0.11 0.53 -0.51 4.44 4.49 1n27A13 PRO 26 HB2 -0.00 -0.01 -0.02 -0.04 2.28 2.22 1n27A13 PRO 26 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 1n27A13 PRO 26 HG2 -0.19 -0.04 -0.01 -0.04 2.03 1.75 1n27A13 PRO 26 HG3 -0.38 0.05 -0.24 -0.04 2.03 1.42 1n27A13 PRO 26 HD2 -1.67 0.02 0.19 -0.04 3.68 2.19 1n27A13 PRO 26 HD3 -0.74 0.24 0.16 -0.04 3.65 3.27 1n27A13 ALA 27 H -0.13 0.69 0.47 -0.55 8.40 8.88 1n27A13 ALA 27 HA -0.18 0.03 0.81 -0.75 4.34 4.25 1n27A13 ALA 27 HB3 -0.34 -0.00 -0.13 -0.04 1.41 0.89 1n27A13 ARG 28 H -0.31 0.46 0.32 -0.55 8.46 8.38 1n27A13 ARG 28 HA -0.06 0.16 1.00 -0.75 4.34 4.68 1n27A13 ARG 28 HB2 0.02 0.10 0.07 -0.04 1.90 2.05 1n27A13 ARG 28 HB3 -0.50 -0.06 0.00 -0.04 1.80 1.20 1n27A13 ARG 28 HG2 -0.14 -0.11 -0.09 -0.04 1.67 1.29 1n27A13 ARG 28 HG3 -0.10 0.13 -0.68 -0.04 1.67 0.98 1n27A13 ARG 28 HD2 -0.23 -0.01 -0.05 -0.04 3.22 2.88 1n27A13 ARG 28 HD3 -0.29 -0.05 -0.05 -0.04 3.22 2.79 1n27A13 ILE 29 H -0.07 0.57 0.18 -0.55 8.25 8.38 1n27A13 ILE 29 HA -0.06 0.18 0.83 -0.75 4.18 4.37 1n27A13 ILE 29 HB -0.04 -0.04 0.05 -0.04 1.89 1.82 1n27A13 ILE 29 HG12 -0.12 -0.03 -0.28 -0.04 1.49 1.01 1n27A13 ILE 29 HG13 -0.10 -0.03 -0.19 -0.04 1.21 0.85 1n27A13 ILE 29 HG23 -0.01 0.02 -0.31 -0.04 0.93 0.60 1n27A13 ILE 29 HD13 -0.37 0.00 -0.27 -0.04 0.88 0.21 1n27A13 ASP 30 H -0.03 0.60 0.17 -0.55 8.40 8.60 1n27A13 ASP 30 HA -0.09 0.06 0.64 -0.75 4.63 4.48 1n27A13 ASP 30 HB2 -0.11 -0.05 0.06 -0.04 2.71 2.57 1n27A13 ASP 30 HB3 -0.06 0.07 0.05 -0.04 2.70 2.71 1n27A13 GLU 31 H -0.07 0.15 0.16 -0.55 8.60 8.30 1n27A13 GLU 31 HA 0.02 0.21 0.75 -0.75 4.29 4.52 1n27A13 GLU 31 HB2 -0.02 -0.01 -0.08 -0.04 2.09 1.93 1n27A13 GLU 31 HB3 -0.02 0.00 0.00 -0.04 1.99 1.93 1n27A13 GLU 31 HG2 0.01 -0.10 0.18 -0.04 2.34 2.39 1n27A13 GLU 31 HG3 0.02 0.03 0.09 -0.04 2.34 2.43 1n27A13 LEU 32 H 0.01 0.25 0.09 -0.55 8.37 8.17 1n27A13 LEU 32 HA 0.02 0.17 0.84 -0.75 4.35 4.62 1n27A13 LEU 32 HB2 0.02 -0.05 0.10 -0.04 1.64 1.67 1n27A13 LEU 32 HB3 0.02 0.14 0.01 -0.04 1.64 1.77 1n27A13 LEU 32 HG 0.08 -0.03 -0.63 -0.04 1.64 1.02 1n27A13 LEU 32 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 1n27A13 LEU 32 HD23 0.14 0.02 -0.03 -0.04 0.89 0.98 1n27A13 PRO 33 HA -0.01 0.09 0.53 -0.51 4.44 4.55 1n27A13 PRO 33 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1n27A13 PRO 33 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1n27A13 PRO 33 HG2 -0.00 -0.06 0.08 -0.04 2.03 2.00 1n27A13 PRO 33 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 1n27A13 PRO 33 HD2 0.01 0.15 0.24 -0.04 3.68 4.04 1n27A13 PRO 33 HD3 -0.01 0.17 0.13 -0.04 3.65 3.90 1n27A13 GLU 34 H -0.00 0.15 0.16 -0.55 8.60 8.36 1n27A13 GLU 34 HA -0.00 0.14 0.15 -0.75 4.29 3.82 1n27A13 GLU 34 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.16 1n27A13 GLU 34 HB3 -0.00 0.04 0.21 -0.04 1.99 2.19 1n27A13 GLU 34 HG2 -0.00 0.05 0.06 -0.04 2.34 2.41 1n27A13 GLU 34 HG3 -0.00 -0.03 0.13 -0.04 2.34 2.39 1n27A13 GLY 35 H -0.01 0.27 -0.48 -0.55 8.43 7.67 1n27A13 GLY 35 HA2 -0.01 0.14 0.57 -0.51 4.01 4.21 1n27A13 GLY 35 HA3 -0.01 -0.05 0.29 -0.51 4.01 3.73 1n27A13 ALA 36 H -0.01 0.39 0.17 -0.55 8.40 8.41 1n27A13 ALA 36 HA -0.00 0.09 0.50 -0.75 4.34 4.17 1n27A13 ALA 36 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 1n27A13 VAL 37 H 0.00 0.04 0.14 -0.55 8.24 7.87 1n27A13 VAL 37 HA -0.03 0.00 0.45 -0.75 4.13 3.80 1n27A13 VAL 37 HB 0.04 -0.02 0.06 -0.04 2.12 2.16 1n27A13 VAL 37 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 1n27A13 VAL 37 HG23 0.02 -0.00 0.08 -0.04 0.95 1.00 1n27A13 LYS 38 H -0.09 0.09 0.17 -0.55 8.42 8.04 1n27A13 LYS 38 HA -0.09 0.21 0.81 -0.75 4.32 4.50 1n27A13 LYS 38 HB2 -0.07 0.03 0.03 -0.04 1.87 1.81 1n27A13 LYS 38 HB3 -0.05 0.12 -0.07 -0.04 1.79 1.75 1n27A13 LYS 38 HG2 -0.08 -0.10 0.09 -0.04 1.46 1.33 1n27A13 LYS 38 HG3 -0.09 0.06 -0.12 -0.04 1.46 1.27 1n27A13 LYS 38 HD2 -0.04 0.02 -0.04 -0.04 1.69 1.58 1n27A13 LYS 38 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.57 1n27A13 LYS 38 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 1n27A13 LYS 38 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1n27A13 PRO 39 HA -0.82 0.05 0.10 -0.51 4.44 3.26 1n27A13 PRO 39 HB2 -0.15 0.13 -0.17 -0.04 2.28 2.06 1n27A13 PRO 39 HB3 -0.23 -0.04 -0.09 -0.04 2.02 1.61 1n27A13 PRO 39 HG2 -0.10 0.04 -0.03 -0.04 2.03 1.90 1n27A13 PRO 39 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.98 1n27A13 PRO 39 HD2 -0.09 0.08 0.15 -0.04 3.68 3.78 1n27A13 PRO 39 HD3 -0.09 0.17 0.15 -0.04 3.65 3.83 1n27A13 PRO 40 HA -0.12 0.10 0.35 -0.51 4.44 4.27 1n27A13 PRO 40 HB2 -0.05 0.06 0.04 -0.04 2.28 2.28 1n27A13 PRO 40 HB3 -0.10 0.01 0.06 -0.04 2.02 1.96 1n27A13 PRO 40 HG2 -0.01 0.06 -0.16 -0.04 2.03 1.87 1n27A13 PRO 40 HG3 -0.01 0.03 0.00 -0.04 2.03 2.02 1n27A13 PRO 40 HD2 -0.18 0.07 -0.01 -0.04 3.68 3.51 1n27A13 PRO 40 HD3 -0.64 0.11 0.11 -0.04 3.65 3.19 1n27A13 ALA 41 H -0.06 0.08 0.13 -0.55 8.40 8.01 1n27A13 ALA 41 HA -0.06 0.05 0.41 -0.75 4.34 3.98 1n27A13 ALA 41 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1n27A13 ASN 42 H -0.08 0.13 0.21 -0.55 8.53 8.25 1n27A13 ASN 42 HA -0.10 0.02 0.33 -0.75 4.76 4.25 1n27A13 ASN 42 HB2 -0.03 0.13 -0.05 -0.04 2.88 2.89 1n27A13 ASN 42 HB3 -0.03 -0.05 0.22 -0.04 2.79 2.89 1n27A13 ASN 42 HD21 -0.02 -0.00 -0.18 -0.04 7.03 6.78 1n27A13 ASN 42 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 1n27A13 LYS 43 H -0.19 0.29 -0.11 -0.55 8.42 7.86 1n27A13 LYS 43 HA -0.22 0.11 0.55 -0.75 4.32 4.00 1n27A13 LYS 43 HB2 -0.00 0.05 -0.30 -0.04 1.87 1.58 1n27A13 LYS 43 HB3 0.07 -0.08 -0.37 -0.04 1.79 1.37 1n27A13 LYS 43 HG2 -0.01 0.08 -0.57 -0.04 1.46 0.92 1n27A13 LYS 43 HG3 -0.02 0.16 -0.62 -0.04 1.46 0.94 1n27A13 LYS 43 HD2 0.09 -0.01 -0.24 -0.04 1.69 1.50 1n27A13 LYS 43 HD3 0.08 -0.09 -0.36 -0.04 1.68 1.27 1n27A13 LYS 43 HE2 0.02 -0.03 -0.09 -0.04 2.99 2.85 1n27A13 LYS 43 HE3 0.02 0.01 -0.10 -0.04 2.99 2.87 1n27A13 TYR 44 H 0.03 0.65 0.24 -0.55 8.29 8.66 1n27A13 TYR 44 HA 0.10 0.16 0.66 -0.75 4.56 4.72 1n27A13 TYR 44 HB2 0.03 0.02 -0.04 -0.04 3.06 3.03 1n27A13 TYR 44 HB3 0.03 0.03 -0.12 -0.04 2.98 2.88 1n27A13 TYR 44 HD2 0.07 0.05 -0.08 -0.04 7.15 7.15 1n27A13 TYR 44 HE2 0.14 0.01 -0.02 -0.04 6.85 6.94 1n27A13 PRO 45 HA -0.06 0.10 0.58 -0.51 4.44 4.54 1n27A13 PRO 45 HB2 0.03 -0.01 -0.04 -0.04 2.28 2.22 1n27A13 PRO 45 HB3 0.26 0.05 -0.04 -0.04 2.02 2.26 1n27A13 PRO 45 HG2 0.07 -0.05 -0.04 -0.04 2.03 1.97 1n27A13 PRO 45 HG3 0.11 0.04 -0.24 -0.04 2.03 1.90 1n27A13 PRO 45 HD2 0.25 0.10 0.13 -0.04 3.68 4.13 1n27A13 PRO 45 HD3 0.20 0.16 0.08 -0.04 3.65 4.05 1n27A13 ILE 46 H -0.08 0.63 0.24 -0.55 8.25 8.50 1n27A13 ILE 46 HA -0.08 0.25 0.86 -0.75 4.18 4.46 1n27A13 ILE 46 HB -0.03 0.08 0.17 -0.04 1.89 2.07 1n27A13 ILE 46 HG12 0.08 0.09 -0.19 -0.04 1.49 1.43 1n27A13 ILE 46 HG13 -0.01 -0.02 -0.13 -0.04 1.21 1.01 1n27A13 ILE 46 HG23 -0.43 -0.02 -0.20 -0.04 0.93 0.24 1n27A13 ILE 46 HD13 -0.07 0.02 -0.27 -0.04 0.88 0.52 1n27A13 PHE 47 H -0.02 0.38 0.19 -0.55 8.34 8.33 1n27A13 PHE 47 HA -0.05 0.28 0.75 -0.75 4.62 4.84 1n27A13 PHE 47 HB2 -0.18 0.00 0.01 -0.04 3.15 2.94 1n27A13 PHE 47 HB3 -0.33 -0.05 0.15 -0.04 3.06 2.79 1n27A13 PHE 47 HD2 -0.44 0.03 -0.11 -0.04 7.28 6.72 1n27A13 PHE 47 HE2 -0.26 0.05 -0.04 -0.04 7.38 7.09 1n27A13 PHE 47 HZ -1.02 -0.00 -0.05 -0.04 7.32 6.20 1n27A13 PHE 48 H 0.06 0.80 0.09 -0.55 8.34 8.74 1n27A13 PHE 48 HA -0.11 0.17 0.53 -0.75 4.62 4.46 1n27A13 PHE 48 HB2 -0.34 -0.10 0.05 -0.04 3.15 2.72 1n27A13 PHE 48 HB3 -0.40 0.02 -0.03 -0.04 3.06 2.61 1n27A13 PHE 48 HD2 -0.42 0.10 -0.17 -0.04 7.28 6.74 1n27A13 PHE 48 HE2 -0.18 -0.00 -0.14 -0.04 7.38 7.01 1n27A13 PHE 48 HZ -0.12 -0.02 -0.18 -0.04 7.32 6.96 1n27A13 PHE 49 H -0.00 0.41 0.27 -0.55 8.34 8.46 1n27A13 PHE 49 HA -0.20 -0.03 0.16 -0.75 4.62 3.81 1n27A13 PHE 49 HB2 -0.05 0.12 -0.08 -0.04 3.15 3.11 1n27A13 PHE 49 HB3 0.00 0.00 0.04 -0.04 3.06 3.06 1n27A13 PHE 49 HD2 -0.06 -0.06 -0.15 -0.04 7.28 6.97 1n27A13 PHE 49 HE2 0.01 0.04 -0.14 -0.04 7.38 7.25 1n27A13 PHE 49 HZ 0.02 0.04 -0.09 -0.04 7.32 7.25 1n27A13 GLY 50 H 0.40 0.16 0.06 -0.55 8.43 8.51 1n27A13 GLY 50 HA2 0.20 0.03 0.31 -0.51 4.01 4.04 1n27A13 GLY 50 HA3 0.22 0.05 0.52 -0.51 4.01 4.28 1n27A13 THR 51 H 0.26 0.59 -0.34 -0.55 8.28 8.23 1n27A13 THR 51 HA 0.00 0.04 0.40 -0.75 4.39 4.08 1n27A13 THR 51 HB -0.24 -0.09 0.06 -0.04 4.32 4.00 1n27A13 THR 51 HG23 -0.06 -0.02 0.02 -0.04 1.22 1.12 1n27A13 HIS 52 H -0.06 0.32 -0.31 -0.55 8.41 7.81 1n27A13 HIS 52 HA -0.89 -0.03 0.13 -0.75 4.63 3.09 1n27A13 HIS 52 HB2 -0.00 0.14 -0.12 -0.04 3.26 3.23 1n27A13 HIS 52 HB3 0.17 -0.03 0.11 -0.04 3.20 3.40 1n27A13 HIS 52 HD2 -0.12 -0.15 -0.29 -0.04 6.97 6.36 1n27A13 HIS 52 HE1 0.16 -0.01 -0.03 -0.04 7.75 7.83 1n27A13 GLU 53 H -0.15 0.00 -0.83 -0.55 8.60 7.08 1n27A13 GLU 53 HA -0.09 0.10 0.51 -0.75 4.29 4.05 1n27A13 GLU 53 HB2 -0.53 -0.04 -0.03 -0.04 2.09 1.45 1n27A13 GLU 53 HB3 -0.41 0.01 0.07 -0.04 1.99 1.62 1n27A13 GLU 53 HG2 -0.17 0.04 0.02 -0.04 2.34 2.19 1n27A13 GLU 53 HG3 -0.27 0.03 0.00 -0.04 2.34 2.07 1n27A13 THR 54 H -0.15 0.23 0.20 -0.55 8.28 8.00 1n27A13 THR 54 HA 0.07 0.29 0.86 -0.75 4.39 4.86 1n27A13 THR 54 HB -0.16 -0.01 -0.09 -0.04 4.32 4.02 1n27A13 THR 54 HG23 0.14 0.05 -0.22 -0.04 1.22 1.14 1n27A13 ALA 55 H -0.04 0.53 0.27 -0.55 8.40 8.62 1n27A13 ALA 55 HA -0.26 0.08 0.38 -0.75 4.34 3.80 1n27A13 ALA 55 HB3 0.02 0.02 -0.04 -0.04 1.41 1.38 1n27A13 PHE 56 H -0.11 0.17 0.09 -0.55 8.34 7.93 1n27A13 PHE 56 HA 0.04 0.38 0.88 -0.75 4.62 5.17 1n27A13 PHE 56 HB2 0.00 -0.03 0.15 -0.04 3.15 3.24 1n27A13 PHE 56 HB3 -0.01 0.05 -0.04 -0.04 3.06 3.02 1n27A13 PHE 56 HD2 0.01 0.04 -0.18 -0.04 7.28 7.10 1n27A13 PHE 56 HE2 0.00 0.02 -0.14 -0.04 7.38 7.22 1n27A13 PHE 56 HZ 0.00 0.02 -0.16 -0.04 7.32 7.14 1n27A13 LEU 57 H 0.12 0.50 0.30 -0.55 8.37 8.75 1n27A13 LEU 57 HA 0.09 0.14 0.82 -0.75 4.35 4.65 1n27A13 LEU 57 HB2 0.08 -0.00 -0.05 -0.04 1.64 1.62 1n27A13 LEU 57 HB3 0.08 0.04 0.05 -0.04 1.64 1.77 1n27A13 LEU 57 HG 0.09 -0.08 -0.58 -0.04 1.64 1.04 1n27A13 LEU 57 HD13 0.16 0.00 -0.15 -0.04 0.93 0.90 1n27A13 LEU 57 HD23 0.09 0.02 -0.03 -0.04 0.89 0.93 1n27A13 GLY 58 H 0.07 0.11 0.16 -0.55 8.43 8.23 1n27A13 GLY 58 HA2 0.05 0.14 0.85 -0.51 4.01 4.54 1n27A13 GLY 58 HA3 0.05 0.17 0.44 -0.51 4.01 4.16 1n27A13 PRO 59 HA 0.32 0.07 0.08 -0.51 4.44 4.40 1n27A13 PRO 59 HB2 0.21 0.06 0.03 -0.04 2.28 2.54 1n27A13 PRO 59 HB3 0.51 0.02 0.12 -0.04 2.02 2.63 1n27A13 PRO 59 HG2 0.13 0.02 0.08 -0.04 2.03 2.22 1n27A13 PRO 59 HG3 0.26 0.04 0.07 -0.04 2.03 2.36 1n27A13 PRO 59 HD2 0.09 0.17 0.23 -0.04 3.68 4.13 1n27A13 PRO 59 HD3 0.20 0.18 0.18 -0.04 3.65 4.18 1n27A13 LYS 60 H 0.08 0.12 -0.14 -0.55 8.42 7.92 1n27A13 LYS 60 HA -0.02 0.08 0.42 -0.75 4.32 4.05 1n27A13 LYS 60 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 1n27A13 LYS 60 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 1n27A13 LYS 60 HG2 0.04 -0.06 -0.07 -0.04 1.46 1.33 1n27A13 LYS 60 HG3 0.03 0.09 -0.26 -0.04 1.46 1.28 1n27A13 LYS 60 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1n27A13 LYS 60 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 1n27A13 LYS 60 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1n27A13 LYS 60 HE3 0.03 0.03 -0.07 -0.04 2.99 2.94 1n27A13 ASP 61 H 0.04 0.32 -0.44 -0.55 8.40 7.77 1n27A13 ASP 61 HA 0.01 0.15 0.75 -0.75 4.63 4.80 1n27A13 ASP 61 HB2 0.06 0.05 0.05 -0.04 2.71 2.83 1n27A13 ASP 61 HB3 0.07 0.03 0.15 -0.04 2.70 2.91 1n27A13 LEU 62 H -0.08 0.52 -0.13 -0.55 8.37 8.14 1n27A13 LEU 62 HA 0.07 0.22 0.79 -0.75 4.35 4.68 1n27A13 LEU 62 HB2 -0.05 0.04 -0.01 -0.04 1.64 1.58 1n27A13 LEU 62 HB3 -0.47 -0.06 -0.04 -0.04 1.64 1.04 1n27A13 LEU 62 HG 0.02 0.03 -0.36 -0.04 1.64 1.29 1n27A13 LEU 62 HD13 -0.32 -0.02 -0.22 -0.04 0.93 0.34 1n27A13 LEU 62 HD23 -0.09 0.02 -0.22 -0.04 0.89 0.56 1n27A13 PHE 63 H 0.17 0.30 0.21 -0.55 8.34 8.47 1n27A13 PHE 63 HA 0.21 0.17 0.59 -0.75 4.62 4.83 1n27A13 PHE 63 HB2 0.13 -0.05 -0.02 -0.04 3.15 3.17 1n27A13 PHE 63 HB3 -0.29 -0.00 0.06 -0.04 3.06 2.79 1n27A13 PHE 63 HD2 -0.04 0.01 -0.17 -0.04 7.28 7.03 1n27A13 PHE 63 HE2 0.09 -0.01 -0.12 -0.04 7.38 7.30 1n27A13 PHE 63 HZ 0.14 -0.03 -0.07 -0.04 7.32 7.32 1n27A13 PRO 64 HA 0.31 0.15 0.60 -0.51 4.44 4.98 1n27A13 PRO 64 HB2 0.22 -0.14 0.04 -0.04 2.28 2.36 1n27A13 PRO 64 HB3 0.28 0.07 0.10 -0.04 2.02 2.42 1n27A13 PRO 64 HG2 0.28 -0.03 0.17 -0.04 2.03 2.41 1n27A13 PRO 64 HG3 0.23 0.27 0.13 -0.04 2.03 2.63 1n27A13 PRO 64 HD2 0.56 0.08 0.26 -0.04 3.68 4.53 1n27A13 PRO 64 HD3 0.39 0.22 0.23 -0.04 3.65 4.45 1n27A13 TYR 65 H 0.23 0.61 0.38 -0.55 8.29 8.97 1n27A13 TYR 65 HA 0.14 0.05 0.26 -0.75 4.56 4.26 1n27A13 TYR 65 HB2 -0.22 -0.03 -0.47 -0.04 3.06 2.30 1n27A13 TYR 65 HB3 -0.04 0.01 -0.01 -0.04 2.98 2.90 1n27A13 TYR 65 HD2 -0.59 -0.03 -0.15 -0.04 7.15 6.34 1n27A13 TYR 65 HE2 -0.05 0.04 -0.08 -0.04 6.85 6.72 1n27A13 LYS 66 H 0.21 0.15 -0.05 -0.55 8.42 8.18 1n27A13 LYS 66 HA -0.14 0.11 0.20 -0.75 4.32 3.74 1n27A13 LYS 66 HB2 0.13 -0.04 0.13 -0.04 1.87 2.05 1n27A13 LYS 66 HB3 0.05 0.02 -0.02 -0.04 1.79 1.80 1n27A13 LYS 66 HG2 0.10 0.04 0.06 -0.04 1.46 1.62 1n27A13 LYS 66 HG3 0.08 0.01 0.05 -0.04 1.46 1.57 1n27A13 LYS 66 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1n27A13 LYS 66 HD3 -0.00 0.02 0.07 -0.04 1.68 1.73 1n27A13 LYS 66 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1n27A13 LYS 66 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1n27A13 GLU 67 H 0.09 0.09 -0.75 -0.55 8.60 7.48 1n27A13 GLU 67 HA -0.11 0.11 0.74 -0.75 4.29 4.27 1n27A13 GLU 67 HB2 0.16 0.03 0.15 -0.04 2.09 2.39 1n27A13 GLU 67 HB3 -0.20 0.02 0.12 -0.04 1.99 1.89 1n27A13 GLU 67 HG2 -0.07 0.01 0.09 -0.04 2.34 2.32 1n27A13 GLU 67 HG3 0.04 -0.04 0.08 -0.04 2.34 2.38 1n27A13 TYR 68 H 0.27 0.45 0.09 -0.55 8.29 8.55 1n27A13 TYR 68 HA -0.35 -0.00 0.23 -0.75 4.56 3.69 1n27A13 TYR 68 HB2 -0.00 0.10 0.06 -0.04 3.06 3.18 1n27A13 TYR 68 HB3 -1.06 -0.16 0.20 -0.04 2.98 1.92 1n27A13 TYR 68 HD2 -1.06 0.10 0.05 -0.04 7.15 6.20 1n27A13 TYR 68 HE2 -0.15 0.02 0.03 -0.04 6.85 6.70 1n27A13 LYS 69 H -0.13 0.37 -0.70 -0.55 8.42 7.40 1n27A13 LYS 69 HA -0.01 -0.01 0.32 -0.75 4.32 3.86 1n27A13 LYS 69 HB2 -0.75 -0.01 -0.06 -0.04 1.87 1.01 1n27A13 LYS 69 HB3 -0.23 0.11 0.00 -0.04 1.79 1.62 1n27A13 LYS 69 HG2 -0.11 -0.01 -0.18 -0.04 1.46 1.12 1n27A13 LYS 69 HG3 -0.11 -0.00 0.00 -0.04 1.46 1.31 1n27A13 LYS 69 HD2 -0.14 -0.01 -0.04 -0.04 1.69 1.45 1n27A13 LYS 69 HD3 -0.13 0.03 -0.01 -0.04 1.68 1.53 1n27A13 LYS 69 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1n27A13 LYS 69 HE3 0.01 0.04 -0.00 -0.04 2.99 2.99 1n27A13 ASP 70 H -0.14 0.03 -0.27 -0.55 8.40 7.48 1n27A13 ASP 70 HA -0.06 0.33 0.81 -0.75 4.63 4.95 1n27A13 ASP 70 HB2 -0.11 -0.03 0.05 -0.04 2.71 2.58 1n27A13 ASP 70 HB3 -0.08 0.01 -0.09 -0.04 2.70 2.49 1n27A13 LYS 71 H -0.20 -0.06 -0.07 -0.55 8.42 7.53 1n27A13 LYS 71 HA -0.14 0.07 0.39 -0.75 4.32 3.89 1n27A13 LYS 71 HB2 -0.38 -0.03 0.10 -0.04 1.87 1.53 1n27A13 LYS 71 HB3 -0.49 -0.05 0.12 -0.04 1.79 1.33 1n27A13 LYS 71 HG2 -0.19 -0.01 0.01 -0.04 1.46 1.24 1n27A13 LYS 71 HG3 -0.35 -0.02 -0.01 -0.04 1.46 1.04 1n27A13 LYS 71 HD2 -0.22 -0.00 -0.15 -0.04 1.69 1.28 1n27A13 LYS 71 HD3 -0.05 0.06 -0.12 -0.04 1.68 1.53 1n27A13 LYS 71 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1n27A13 LYS 71 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 1n27A13 PHE 72 H -0.23 0.38 0.04 -0.55 8.34 7.98 1n27A13 PHE 72 HA -0.35 0.08 0.63 -0.75 4.62 4.23 1n27A13 PHE 72 HB2 -0.90 0.03 0.08 -0.04 3.15 2.32 1n27A13 PHE 72 HB3 -0.75 0.04 -0.02 -0.04 3.06 2.29 1n27A13 PHE 72 HD2 -0.39 0.03 -0.12 -0.04 7.28 6.76 1n27A13 PHE 72 HE2 -1.18 0.00 -0.07 -0.04 7.38 6.09 1n27A13 PHE 72 HZ -1.58 0.02 -0.06 -0.04 7.32 5.65 1n27A13 GLY 73 H -0.30 0.32 -0.14 -0.55 8.43 7.77 1n27A13 GLY 73 HA2 -0.09 -0.04 0.21 -0.51 4.01 3.58 1n27A13 GLY 73 HA3 0.11 0.16 0.32 -0.51 4.01 4.08 1n27A13 LYS 74 H 0.06 0.33 0.39 -0.55 8.42 8.65 1n27A13 LYS 74 HA 0.02 0.02 0.71 -0.75 4.32 4.32 1n27A13 LYS 74 HB2 -0.05 0.10 -0.04 -0.04 1.87 1.84 1n27A13 LYS 74 HB3 -0.04 -0.12 0.03 -0.04 1.79 1.61 1n27A13 LYS 74 HG2 -0.03 -0.02 -0.07 -0.04 1.46 1.31 1n27A13 LYS 74 HG3 -0.04 0.11 -0.79 -0.04 1.46 0.69 1n27A13 LYS 74 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 1n27A13 LYS 74 HD3 -0.04 -0.14 -0.01 -0.04 1.68 1.46 1n27A13 LYS 74 HE2 -0.05 0.35 0.01 -0.04 2.99 3.26 1n27A13 LYS 74 HE3 -0.03 -0.12 0.01 -0.04 2.99 2.81 1n27A13 SER 75 H -0.02 0.09 0.14 -0.55 8.46 8.13 1n27A13 SER 75 HA -0.00 0.02 0.24 -0.75 4.49 3.99 1n27A13 SER 75 HB2 -0.05 0.01 0.02 -0.04 3.95 3.89 1n27A13 SER 75 HB3 -0.03 -0.01 0.06 -0.04 3.93 3.91 1n27A13 ASN 76 H -0.21 0.14 0.18 -0.55 8.53 8.11 1n27A13 ASN 76 HA -0.33 0.16 0.76 -0.75 4.76 4.60 1n27A13 ASN 76 HB2 -1.85 0.21 -0.09 -0.04 2.88 1.11 1n27A13 ASN 76 HB3 -1.08 -0.01 0.01 -0.04 2.79 1.67 1n27A13 ASN 76 HD21 -0.54 0.18 0.04 -0.04 7.03 6.66 1n27A13 ASN 76 HD22 -0.23 -0.02 0.07 -0.04 7.74 7.52 1n27A13 LYS 77 H -0.15 0.17 0.15 -0.55 8.42 8.03 1n27A13 LYS 77 HA -0.04 0.14 0.52 -0.75 4.32 4.18 1n27A13 LYS 77 HB2 -0.05 0.02 0.06 -0.04 1.87 1.85 1n27A13 LYS 77 HB3 -0.04 0.02 0.06 -0.04 1.79 1.79 1n27A13 LYS 77 HG2 -0.01 0.00 0.09 -0.04 1.46 1.50 1n27A13 LYS 77 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 1n27A13 LYS 77 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1n27A13 LYS 77 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 1n27A13 LYS 77 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1n27A13 LYS 77 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1n27A13 ARG 78 H -0.07 0.02 -0.11 -0.55 8.46 7.75 1n27A13 ARG 78 HA 0.14 0.04 0.69 -0.75 4.34 4.46 1n27A13 ARG 78 HB2 0.19 -0.03 0.11 -0.04 1.90 2.13 1n27A13 ARG 78 HB3 0.65 0.11 0.03 -0.04 1.80 2.56 1n27A13 ARG 78 HG2 0.12 -0.04 0.07 -0.04 1.67 1.78 1n27A13 ARG 78 HG3 0.40 0.04 0.06 -0.04 1.67 2.14 1n27A13 ARG 78 HD2 0.41 0.03 0.05 -0.04 3.22 3.66 1n27A13 ARG 78 HD3 0.21 -0.04 0.12 -0.04 3.22 3.48 1n27A13 LYS 79 H 0.17 0.11 0.21 -0.55 8.42 8.36 1n27A13 LYS 79 HA 0.12 0.09 0.53 -0.75 4.32 4.31 1n27A13 LYS 79 HB2 0.12 0.03 0.13 -0.04 1.87 2.11 1n27A13 LYS 79 HB3 0.11 -0.05 0.12 -0.04 1.79 1.93 1n27A13 LYS 79 HG2 0.06 -0.00 0.08 -0.04 1.46 1.56 1n27A13 LYS 79 HG3 0.07 0.10 0.12 -0.04 1.46 1.71 1n27A13 LYS 79 HD2 0.04 0.03 0.05 -0.04 1.69 1.77 1n27A13 LYS 79 HD3 0.05 0.00 0.06 -0.04 1.68 1.75 1n27A13 LYS 79 HE2 0.05 -0.06 0.06 -0.04 2.99 3.00 1n27A13 LYS 79 HE3 0.03 0.01 0.04 -0.04 2.99 3.04 1n27A13 GLY 80 H 0.14 0.15 0.12 -0.55 8.43 8.30 1n27A13 GLY 80 HA2 0.17 0.02 0.40 -0.51 4.01 4.09 1n27A13 GLY 80 HA3 0.35 0.22 0.57 -0.51 4.01 4.64 1n27A13 PHE 81 H 0.29 0.55 -0.80 -0.55 8.34 7.83 1n27A13 PHE 81 HA -0.56 0.07 0.20 -0.75 4.62 3.58 1n27A13 PHE 81 HB2 -0.85 0.07 0.02 -0.04 3.15 2.35 1n27A13 PHE 81 HB3 -0.29 0.10 0.02 -0.04 3.06 2.84 1n27A13 PHE 81 HD2 -1.06 -0.06 -0.15 -0.04 7.28 5.97 1n27A13 PHE 81 HE2 -0.14 0.04 -0.20 -0.04 7.38 7.04 1n27A13 PHE 81 HZ -0.13 0.22 -0.01 -0.04 7.32 7.36 1n27A13 ASN 82 H 0.13 0.08 -0.35 -0.55 8.53 7.85 1n27A13 ASN 82 HA 0.15 0.14 0.53 -0.75 4.76 4.82 1n27A13 ASN 82 HB2 0.08 0.02 0.08 -0.04 2.88 3.03 1n27A13 ASN 82 HB3 0.08 0.01 -0.04 -0.04 2.79 2.80 1n27A13 ASN 82 HD21 0.05 0.06 0.03 -0.04 7.03 7.12 1n27A13 ASN 82 HD22 0.05 0.02 0.01 -0.04 7.74 7.78 1n27A13 GLU 83 H 0.09 0.13 -0.09 -0.55 8.60 8.19 1n27A13 GLU 83 HA 0.09 0.07 0.51 -0.75 4.29 4.20 1n27A13 GLU 83 HB2 0.10 0.14 0.23 -0.04 2.09 2.51 1n27A13 GLU 83 HB3 0.06 0.01 0.09 -0.04 1.99 2.11 1n27A13 GLU 83 HG2 0.02 -0.06 0.07 -0.04 2.34 2.32 1n27A13 GLU 83 HG3 0.03 -0.00 0.09 -0.04 2.34 2.42 1n27A13 GLY 84 H 0.09 0.59 -0.15 -0.55 8.43 8.41 1n27A13 GLY 84 HA2 0.15 -0.15 0.01 -0.51 4.01 3.51 1n27A13 GLY 84 HA3 0.03 0.26 0.06 -0.51 4.01 3.85 1n27A13 LEU 85 H -0.01 0.41 -0.33 -0.55 8.37 7.89 1n27A13 LEU 85 HA 0.00 0.03 0.52 -0.75 4.35 4.15 1n27A13 LEU 85 HB2 0.12 0.06 0.16 -0.04 1.64 1.94 1n27A13 LEU 85 HB3 0.11 -0.03 -0.01 -0.04 1.64 1.67 1n27A13 LEU 85 HG 0.01 0.09 0.01 -0.04 1.64 1.71 1n27A13 LEU 85 HD13 0.25 0.01 -0.24 -0.04 0.93 0.92 1n27A13 LEU 85 HD23 0.25 -0.01 -0.02 -0.04 0.89 1.07 1n27A13 TRP 86 H 0.22 0.27 -0.44 -0.55 7.97 7.47 1n27A13 TRP 86 HA -0.04 0.11 0.74 -0.75 4.62 4.68 1n27A13 TRP 86 HB2 -0.01 0.04 0.14 -0.04 3.23 3.37 1n27A13 TRP 86 HB3 -0.02 0.06 0.20 -0.04 3.23 3.42 1n27A13 TRP 86 HD1 0.00 0.00 0.01 -0.04 7.22 7.19 1n27A13 TRP 86 HE1 0.00 -0.01 -0.01 -0.04 10.20 10.14 1n27A13 TRP 86 HE3 -0.04 0.02 -0.29 -0.04 7.59 7.24 1n27A13 TRP 86 HZ2 -0.00 -0.00 -0.02 -0.04 7.44 7.38 1n27A13 TRP 86 HZ3 -0.01 0.01 -0.07 -0.04 7.13 7.02 1n27A13 TRP 86 HH2 -0.00 0.02 -0.03 -0.04 7.19 7.14 1n27A13 GLU 87 H 0.21 0.55 0.06 -0.55 8.60 8.87 1n27A13 GLU 87 HA 0.10 0.05 0.27 -0.75 4.29 3.95 1n27A13 GLU 87 HB2 0.01 0.03 0.15 -0.04 2.09 2.23 1n27A13 GLU 87 HB3 -0.46 0.00 -0.04 -0.04 1.99 1.45 1n27A13 GLU 87 HG2 0.26 0.03 0.02 -0.04 2.34 2.61 1n27A13 GLU 87 HG3 0.33 0.03 0.03 -0.04 2.34 2.69 1n27A13 ILE 88 H -0.49 0.55 -0.10 -0.55 8.25 7.66 1n27A13 ILE 88 HA -1.02 0.03 0.34 -0.75 4.18 2.78 1n27A13 ILE 88 HB -0.43 -0.01 0.06 -0.04 1.89 1.48 1n27A13 ILE 88 HG12 -1.14 0.01 -0.08 -0.04 1.49 0.23 1n27A13 ILE 88 HG13 -0.43 -0.02 0.04 -0.04 1.21 0.76 1n27A13 ILE 88 HG23 -0.12 0.00 -0.05 -0.04 0.93 0.72 1n27A13 ILE 88 HD13 -0.45 -0.04 0.05 -0.04 0.88 0.40 1n27A13 GLU 89 H -0.29 0.19 -0.57 -0.55 8.60 7.39 1n27A13 GLU 89 HA -0.13 0.06 0.51 -0.75 4.29 3.98 1n27A13 GLU 89 HB2 -0.27 0.16 0.16 -0.04 2.09 2.10 1n27A13 GLU 89 HB3 -0.26 -0.04 -0.05 -0.04 1.99 1.59 1n27A13 GLU 89 HG2 0.06 -0.03 0.01 -0.04 2.34 2.34 1n27A13 GLU 89 HG3 0.01 0.10 0.05 -0.04 2.34 2.46 1n27A13 ASN 90 H -0.49 0.53 -0.03 -0.55 8.53 8.00 1n27A13 ASN 90 HA -0.37 0.06 0.22 -0.75 4.76 3.92 1n27A13 ASN 90 HB2 -0.70 0.00 0.03 -0.04 2.88 2.17 1n27A13 ASN 90 HB3 -0.45 -0.04 0.01 -0.04 2.79 2.27 1n27A13 ASN 90 HD21 -1.74 0.41 0.09 -0.04 7.03 5.76 1n27A13 ASN 90 HD22 -1.84 -0.08 0.01 -0.04 7.74 5.79 1n27A13 SER 91 H -0.29 0.46 -0.26 -0.55 8.46 7.82 1n27A13 SER 91 HA -0.06 -0.05 0.53 -0.75 4.49 4.16 1n27A13 SER 91 HB2 -0.29 0.11 0.09 -0.04 3.95 3.82 1n27A13 SER 91 HB3 -0.06 -0.05 -0.07 -0.04 3.93 3.72 1n27A13 GLY 92 H -0.18 0.27 -0.24 -0.55 8.43 7.74 1n27A13 GLY 92 HA2 -0.05 0.03 0.29 -0.51 4.01 3.77 1n27A13 GLY 92 HA3 -0.08 -0.04 0.29 -0.51 4.01 3.67 1n27A13 PRO 93 HA -0.03 0.05 0.25 -0.51 4.44 4.20 1n27A13 PRO 93 HB2 -0.00 0.02 0.06 -0.04 2.28 2.31 1n27A13 PRO 93 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 1n27A13 PRO 93 HG2 0.02 0.01 0.14 -0.04 2.03 2.16 1n27A13 PRO 93 HG3 0.02 0.00 0.11 -0.04 2.03 2.12 1n27A13 PRO 93 HD2 0.02 0.06 0.18 -0.04 3.68 3.91 1n27A13 PRO 93 HD3 -0.01 0.12 0.23 -0.04 3.65 3.95 1n27A13 SER 94 H -0.04 0.27 0.26 -0.55 8.46 8.40 1n27A13 SER 94 HA -0.04 0.03 0.69 -0.75 4.49 4.42 1n27A13 SER 94 HB2 -0.09 -0.13 0.01 -0.04 3.95 3.69 1n27A13 SER 94 HB3 -0.09 0.13 -0.13 -0.04 3.93 3.80 1n27A13 SER 95 H -0.04 0.16 0.12 -0.55 8.46 8.15 1n27A13 SER 95 HA -0.03 -0.00 0.31 -0.75 4.49 4.02 1n27A13 SER 95 HB2 -0.04 -0.02 -0.26 -0.04 3.95 3.59 1n27A13 SER 95 HB3 -0.02 0.12 0.06 -0.04 3.93 4.05 1n27A13 GLY 96 H -0.02 0.01 -0.46 -0.55 8.43 7.41 1n27A13 GLY 96 HA2 -0.01 0.05 0.15 -0.51 4.01 3.69 1n27A13 GLY 96 HA3 -0.01 0.13 0.20 -0.51 4.01 3.82