============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 11 1.000 -15.850 -4.032 1.635 -99.200 -91.000 TRP 20 1.040 14.750 4.281 -2.379 -99.200 -91.000 TRP6 20 1.020 14.571 1.975 -1.758 -99.200 -91.000 PHE 30 1.000 -0.481 -1.670 -10.798 -99.200 -91.000 HIS 37 0.900 -14.253 5.152 1.062 -99.200 -91.000 HIS 44 0.900 -4.794 6.355 4.118 -99.200 -91.000 PHE 45 1.000 0.893 7.880 -1.532 -99.200 -91.000 TYR 47 0.840 6.109 11.401 4.238 -99.200 -91.000 PHE 58 1.000 -1.056 0.337 4.360 -99.200 -91.000 HIS 80 0.900 11.077 2.420 -17.527 -99.200 -91.000 TYR 82 0.840 7.990 -6.466 -8.505 -99.200 -91.000 PHE 86 1.000 -0.352 -9.660 1.090 -99.200 -91.000 HIS 89 0.900 -5.885 -6.554 8.271 -99.200 -91.000 TRP 95 1.040 1.315 -1.081 14.255 -99.200 -91.000 TRP6 95 1.020 3.337 -1.549 13.059 -99.200 -91.000 HIS 99 0.900 4.642 1.774 16.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kfyA13 MET 1 H 0.01 0.00 0.06 -0.55 8.47 7.99 2kfyA13 MET 1 HA 0.02 -0.09 0.23 -0.75 4.52 3.92 2kfyA13 MET 1 HB2 -0.02 -0.03 0.05 -0.04 2.15 2.11 2kfyA13 MET 1 HB3 -0.03 0.01 0.03 -0.04 2.03 2.00 2kfyA13 MET 1 HG2 -0.02 0.01 -0.05 -0.04 2.63 2.53 2kfyA13 MET 1 HG3 0.02 0.00 -0.28 -0.04 2.56 2.26 2kfyA13 MET 1 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01 2kfyA13 MET 2 H 0.02 0.24 0.15 -0.55 8.47 8.33 2kfyA13 MET 2 HA 0.09 0.10 0.56 -0.75 4.52 4.52 2kfyA13 MET 2 HB2 0.00 -0.11 0.14 -0.04 2.15 2.14 2kfyA13 MET 2 HB3 0.00 0.10 -0.15 -0.04 2.03 1.94 2kfyA13 MET 2 HG2 0.00 -0.10 -0.07 -0.04 2.63 2.41 2kfyA13 MET 2 HG3 -0.00 0.28 -0.16 -0.04 2.56 2.64 2kfyA13 MET 2 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 2kfyA13 LEU 3 H 0.02 0.05 0.14 -0.55 8.37 8.04 2kfyA13 LEU 3 HA 0.00 0.06 0.46 -0.75 4.35 4.12 2kfyA13 LEU 3 HB2 0.00 -0.04 0.10 -0.04 1.64 1.66 2kfyA13 LEU 3 HB3 -0.01 0.13 0.12 -0.04 1.64 1.84 2kfyA13 LEU 3 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 2kfyA13 LEU 3 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2kfyA13 LEU 3 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 2kfyA13 GLY 4 H -0.01 -0.01 0.20 -0.55 8.43 8.07 2kfyA13 GLY 4 HA2 -0.01 0.07 0.45 -0.51 4.01 4.01 2kfyA13 GLY 4 HA3 -0.01 0.08 0.36 -0.51 4.01 3.94 2kfyA13 PRO 5 HA -0.01 0.10 0.49 -0.51 4.44 4.51 2kfyA13 PRO 5 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 2kfyA13 PRO 5 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 2kfyA13 PRO 5 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 2kfyA13 PRO 5 HG3 -0.01 0.06 0.09 -0.04 2.03 2.14 2kfyA13 PRO 5 HD2 -0.01 -0.04 0.27 -0.04 3.68 3.86 2kfyA13 PRO 5 HD3 -0.01 0.20 0.17 -0.04 3.65 3.97 2kfyA13 GLU 6 H -0.01 0.01 -0.38 -0.55 8.60 7.68 2kfyA13 GLU 6 HA -0.01 0.15 0.50 -0.75 4.29 4.18 2kfyA13 GLU 6 HB2 -0.01 0.08 -0.28 -0.04 2.09 1.84 2kfyA13 GLU 6 HB3 -0.02 -0.05 -0.09 -0.04 1.99 1.79 2kfyA13 GLU 6 HG2 -0.02 -0.01 0.15 -0.04 2.34 2.41 2kfyA13 GLU 6 HG3 -0.01 0.06 0.15 -0.04 2.34 2.49 2kfyA13 GLY 7 H -0.02 0.29 0.18 -0.55 8.43 8.33 2kfyA13 GLY 7 HA2 -0.01 0.04 0.48 -0.51 4.01 4.01 2kfyA13 GLY 7 HA3 -0.02 0.08 0.31 -0.51 4.01 3.87 2kfyA13 GLY 8 H -0.01 0.28 0.27 -0.55 8.43 8.43 2kfyA13 GLY 8 HA2 -0.09 0.09 0.53 -0.51 4.01 4.02 2kfyA13 GLY 8 HA3 -0.06 0.06 0.38 -0.51 4.01 3.89 2kfyA13 GLU 9 H -0.12 0.00 0.29 -0.55 8.60 8.22 2kfyA13 GLU 9 HA 0.04 0.11 0.72 -0.75 4.29 4.40 2kfyA13 GLU 9 HB2 -0.03 0.02 0.15 -0.04 2.09 2.19 2kfyA13 GLU 9 HB3 -0.05 0.10 -0.15 -0.04 1.99 1.85 2kfyA13 GLU 9 HG2 -0.12 -0.04 -0.07 -0.04 2.34 2.07 2kfyA13 GLU 9 HG3 -0.10 0.00 -0.20 -0.04 2.34 2.00 2kfyA13 GLY 10 H -0.11 0.02 0.31 -0.55 8.43 8.11 2kfyA13 GLY 10 HA2 0.10 0.36 0.62 -0.51 4.01 4.58 2kfyA13 GLY 10 HA3 0.11 0.05 0.45 -0.51 4.01 4.11 2kfyA13 PHE 11 H 0.37 0.19 0.20 -0.55 8.34 8.54 2kfyA13 PHE 11 HA 0.05 -0.00 0.23 -0.75 4.62 4.14 2kfyA13 PHE 11 HB2 0.06 0.24 0.23 -0.04 3.15 3.63 2kfyA13 PHE 11 HB3 0.07 -0.07 -0.14 -0.04 3.06 2.88 2kfyA13 PHE 11 HD2 0.04 0.04 -0.18 -0.04 7.28 7.15 2kfyA13 PHE 11 HE2 0.02 0.08 -0.01 -0.04 7.38 7.44 2kfyA13 PHE 11 HZ 0.02 0.07 0.01 -0.04 7.32 7.38 2kfyA13 VAL 12 H 0.16 0.16 -0.09 -0.55 8.24 7.92 2kfyA13 VAL 12 HA 0.12 0.26 0.79 -0.75 4.13 4.55 2kfyA13 VAL 12 HB 0.04 -0.17 -0.39 -0.04 2.12 1.56 2kfyA13 VAL 12 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 2kfyA13 VAL 12 HG23 0.03 0.07 -0.39 -0.04 0.95 0.62 2kfyA13 VAL 13 H 0.14 0.68 0.28 -0.55 8.24 8.79 2kfyA13 VAL 13 HA 0.16 0.10 0.77 -0.75 4.13 4.41 2kfyA13 VAL 13 HB 0.14 0.15 0.13 -0.04 2.12 2.49 2kfyA13 VAL 13 HG13 0.10 -0.06 -0.19 -0.04 0.97 0.78 2kfyA13 VAL 13 HG23 0.12 -0.01 -0.10 -0.04 0.95 0.92 2kfyA13 LYS 14 H 0.23 0.69 0.23 -0.55 8.42 9.01 2kfyA13 LYS 14 HA 0.06 0.13 0.82 -0.75 4.32 4.58 2kfyA13 LYS 14 HB2 0.12 -0.05 -0.05 -0.04 1.87 1.84 2kfyA13 LYS 14 HB3 -0.14 0.11 0.06 -0.04 1.79 1.78 2kfyA13 LYS 14 HG2 0.42 -0.12 -0.13 -0.04 1.46 1.59 2kfyA13 LYS 14 HG3 0.33 0.13 -0.23 -0.04 1.46 1.65 2kfyA13 LYS 14 HD2 0.01 -0.00 -0.09 -0.04 1.69 1.57 2kfyA13 LYS 14 HD3 0.09 0.03 -0.07 -0.04 1.68 1.69 2kfyA13 LYS 14 HE2 0.24 -0.20 -0.03 -0.04 2.99 2.96 2kfyA13 LYS 14 HE3 0.48 0.31 -0.00 -0.04 2.99 3.74 2kfyA13 LEU 15 H -0.21 0.70 0.15 -0.55 8.37 8.47 2kfyA13 LEU 15 HA -0.01 0.34 0.77 -0.75 4.35 4.70 2kfyA13 LEU 15 HB2 0.01 -0.05 -0.42 -0.04 1.64 1.13 2kfyA13 LEU 15 HB3 -0.05 -0.06 -0.17 -0.04 1.64 1.32 2kfyA13 LEU 15 HG 0.03 -0.09 -0.13 -0.04 1.64 1.41 2kfyA13 LEU 15 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.73 2kfyA13 LEU 15 HD23 0.09 0.05 -0.00 -0.04 0.89 0.99 2kfyA13 ARG 16 H -0.08 0.51 0.19 -0.55 8.46 8.53 2kfyA13 ARG 16 HA -0.05 0.07 0.64 -0.75 4.34 4.25 2kfyA13 ARG 16 HB2 -0.07 -0.01 0.05 -0.04 1.90 1.82 2kfyA13 ARG 16 HB3 -0.10 0.04 -0.19 -0.04 1.80 1.51 2kfyA13 ARG 16 HG2 -0.07 -0.03 -0.23 -0.04 1.67 1.30 2kfyA13 ARG 16 HG3 -0.14 0.04 -0.23 -0.04 1.67 1.29 2kfyA13 ARG 16 HD2 -0.08 0.03 -0.14 -0.04 3.22 2.99 2kfyA13 ARG 16 HD3 -0.08 -0.00 -0.12 -0.04 3.22 2.98 2kfyA13 GLY 17 H -0.03 0.19 0.17 -0.55 8.43 8.21 2kfyA13 GLY 17 HA2 -0.17 0.02 0.29 -0.51 4.01 3.64 2kfyA13 GLY 17 HA3 -0.17 0.21 0.89 -0.51 4.01 4.43 2kfyA13 LEU 18 H -0.10 0.32 0.18 -0.55 8.37 8.22 2kfyA13 LEU 18 HA -0.06 0.02 0.38 -0.75 4.35 3.93 2kfyA13 LEU 18 HB2 -0.02 0.20 -0.08 -0.04 1.64 1.71 2kfyA13 LEU 18 HB3 -0.03 0.05 0.12 -0.04 1.64 1.74 2kfyA13 LEU 18 HG -0.07 -0.06 -0.31 -0.04 1.64 1.16 2kfyA13 LEU 18 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2kfyA13 LEU 18 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 2kfyA13 PRO 19 HA -0.43 0.04 0.44 -0.51 4.44 3.98 2kfyA13 PRO 19 HB2 -0.08 0.03 0.24 -0.04 2.28 2.43 2kfyA13 PRO 19 HB3 -0.20 0.05 0.14 -0.04 2.02 1.97 2kfyA13 PRO 19 HG2 -0.06 0.05 0.11 -0.04 2.03 2.08 2kfyA13 PRO 19 HG3 -0.13 0.04 0.11 -0.04 2.03 2.00 2kfyA13 PRO 19 HD2 -0.05 0.16 0.20 -0.04 3.68 3.95 2kfyA13 PRO 19 HD3 -0.07 0.06 0.21 -0.04 3.65 3.81 2kfyA13 TRP 20 H -0.07 0.37 0.46 -0.55 7.97 8.18 2kfyA13 TRP 20 HA -0.02 -0.05 0.39 -0.75 4.62 4.18 2kfyA13 TRP 20 HB2 -0.02 0.18 -0.08 -0.04 3.23 3.26 2kfyA13 TRP 20 HB3 -0.02 -0.07 0.21 -0.04 3.23 3.31 2kfyA13 TRP 20 HD1 -0.01 0.07 -0.02 -0.04 7.22 7.21 2kfyA13 TRP 20 HE1 -0.01 0.01 0.02 -0.04 10.20 10.18 2kfyA13 TRP 20 HE3 -0.02 0.03 0.15 -0.04 7.59 7.70 2kfyA13 TRP 20 HZ2 -0.00 0.01 0.03 -0.04 7.44 7.43 2kfyA13 TRP 20 HZ3 -0.02 -0.01 0.04 -0.04 7.13 7.10 2kfyA13 TRP 20 HH2 -0.01 0.00 0.02 -0.04 7.19 7.17 2kfyA13 SER 21 H 0.08 0.14 -0.88 -0.55 8.46 7.26 2kfyA13 SER 21 HA 0.03 0.07 0.66 -0.75 4.49 4.49 2kfyA13 SER 21 HB2 0.04 0.10 -0.32 -0.04 3.95 3.73 2kfyA13 SER 21 HB3 0.01 0.01 -0.11 -0.04 3.93 3.80 2kfyA13 CYS 22 H -0.10 0.33 0.17 -0.55 8.50 8.34 2kfyA13 CYS 22 HA -0.03 0.08 0.40 -0.75 4.58 4.28 2kfyA13 CYS 22 HB2 0.08 -0.11 0.05 -0.04 2.97 2.95 2kfyA13 CYS 22 HB3 0.03 0.17 -0.15 -0.04 2.97 2.98 2kfyA13 SER 23 H 0.02 0.16 0.18 -0.55 8.46 8.27 2kfyA13 SER 23 HA -0.34 0.27 0.69 -0.75 4.49 4.36 2kfyA13 SER 23 HB2 -0.05 -0.01 0.16 -0.04 3.95 4.01 2kfyA13 SER 23 HB3 -0.11 0.18 -0.16 -0.04 3.93 3.81 2kfyA13 VAL 24 H 0.13 0.28 0.16 -0.55 8.24 8.25 2kfyA13 VAL 24 HA 0.27 0.10 0.40 -0.75 4.13 4.15 2kfyA13 VAL 24 HB 0.17 -0.01 0.15 -0.04 2.12 2.38 2kfyA13 VAL 24 HG13 0.22 0.04 0.10 -0.04 0.97 1.28 2kfyA13 VAL 24 HG23 0.08 0.05 -0.01 -0.04 0.95 1.03 2kfyA13 GLU 25 H 0.07 0.04 -0.32 -0.55 8.60 7.85 2kfyA13 GLU 25 HA 0.06 0.19 0.54 -0.75 4.29 4.33 2kfyA13 GLU 25 HB2 0.03 -0.03 0.00 -0.04 2.09 2.06 2kfyA13 GLU 25 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 2kfyA13 GLU 25 HG2 0.04 0.07 -0.03 -0.04 2.34 2.38 2kfyA13 GLU 25 HG3 0.04 -0.10 -0.01 -0.04 2.34 2.23 2kfyA13 ASP 26 H 0.07 0.12 -0.19 -0.55 8.40 7.85 2kfyA13 ASP 26 HA 0.07 0.18 0.55 -0.75 4.63 4.67 2kfyA13 ASP 26 HB2 0.06 -0.03 0.14 -0.04 2.71 2.84 2kfyA13 ASP 26 HB3 0.05 0.07 0.01 -0.04 2.70 2.78 2kfyA13 VAL 27 H 0.13 0.31 -0.11 -0.55 8.24 8.03 2kfyA13 VAL 27 HA 0.15 0.11 0.40 -0.75 4.13 4.04 2kfyA13 VAL 27 HB 0.14 0.02 0.01 -0.04 2.12 2.26 2kfyA13 VAL 27 HG13 0.12 0.00 0.03 -0.04 0.97 1.08 2kfyA13 VAL 27 HG23 0.10 0.01 -0.11 -0.04 0.95 0.91 2kfyA13 GLN 28 H 0.10 0.33 -0.24 -0.55 8.47 8.12 2kfyA13 GLN 28 HA 0.08 0.05 0.47 -0.75 4.36 4.21 2kfyA13 GLN 28 HB2 0.05 -0.00 0.04 -0.04 2.15 2.20 2kfyA13 GLN 28 HB3 0.07 0.11 0.15 -0.04 2.02 2.30 2kfyA13 GLN 28 HG2 0.07 -0.06 0.18 -0.04 2.40 2.55 2kfyA13 GLN 28 HG3 0.06 0.04 -0.17 -0.04 2.39 2.28 2kfyA13 GLN 28 HE21 0.04 -0.05 -0.06 -0.04 6.97 6.86 2kfyA13 GLN 28 HE22 0.04 0.02 -0.04 -0.04 7.69 7.67 2kfyA13 ASN 29 H 0.10 0.15 -0.59 -0.55 8.53 7.64 2kfyA13 ASN 29 HA 0.06 0.08 0.52 -0.75 4.76 4.66 2kfyA13 ASN 29 HB2 0.06 -0.03 0.11 -0.04 2.88 2.98 2kfyA13 ASN 29 HB3 0.09 0.07 0.22 -0.04 2.79 3.13 2kfyA13 ASN 29 HD21 0.15 0.50 0.05 -0.04 7.03 7.69 2kfyA13 ASN 29 HD22 0.16 -0.11 -0.09 -0.04 7.74 7.65 2kfyA13 PHE 30 H 0.22 0.16 -0.55 -0.55 8.34 7.61 2kfyA13 PHE 30 HA 0.04 0.15 0.63 -0.75 4.62 4.68 2kfyA13 PHE 30 HB2 0.04 0.00 -0.02 -0.04 3.15 3.13 2kfyA13 PHE 30 HB3 0.05 0.03 0.08 -0.04 3.06 3.17 2kfyA13 PHE 30 HD2 0.05 0.00 -0.21 -0.04 7.28 7.07 2kfyA13 PHE 30 HE2 0.06 -0.04 -0.31 -0.04 7.38 7.04 2kfyA13 PHE 30 HZ 0.07 0.12 -0.11 -0.04 7.32 7.36 2kfyA13 LEU 31 H 0.14 0.42 -0.13 -0.55 8.37 8.25 2kfyA13 LEU 31 HA -0.09 0.20 0.79 -0.75 4.35 4.49 2kfyA13 LEU 31 HB2 0.09 0.06 0.13 -0.04 1.64 1.87 2kfyA13 LEU 31 HB3 0.04 -0.16 0.14 -0.04 1.64 1.62 2kfyA13 LEU 31 HG 0.12 -0.09 -0.04 -0.04 1.64 1.59 2kfyA13 LEU 31 HD13 0.08 0.05 -0.12 -0.04 0.93 0.89 2kfyA13 LEU 31 HD23 0.30 -0.02 -0.10 -0.04 0.89 1.03 2kfyA13 SER 32 H -0.08 0.33 -0.65 -0.55 8.46 7.51 2kfyA13 SER 32 HA -0.00 0.18 0.24 -0.75 4.49 4.15 2kfyA13 SER 32 HB2 -0.02 -0.03 0.13 -0.04 3.95 4.00 2kfyA13 SER 32 HB3 -0.02 0.17 -0.02 -0.04 3.93 4.02 2kfyA13 ASP 33 H -0.03 0.04 -1.04 -0.55 8.40 6.82 2kfyA13 ASP 33 HA -0.02 0.21 0.79 -0.75 4.63 4.85 2kfyA13 ASP 33 HB2 -0.03 -0.02 -0.11 -0.04 2.71 2.51 2kfyA13 ASP 33 HB3 -0.03 -0.03 0.09 -0.04 2.70 2.69 2kfyA13 CYS 34 H -0.00 0.56 0.09 -0.55 8.50 8.60 2kfyA13 CYS 34 HA -0.00 0.08 0.76 -0.75 4.58 4.67 2kfyA13 CYS 34 HB2 0.03 0.25 0.11 -0.04 2.97 3.32 2kfyA13 CYS 34 HB3 0.03 -0.33 0.16 -0.04 2.97 2.79 2kfyA13 THR 35 H 0.02 -0.12 0.21 -0.55 8.28 7.84 2kfyA13 THR 35 HA 0.01 0.37 0.80 -0.75 4.39 4.81 2kfyA13 THR 35 HB -0.01 -0.19 0.06 -0.04 4.32 4.14 2kfyA13 THR 35 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 2kfyA13 ILE 36 H 0.05 -0.08 0.16 -0.55 8.25 7.82 2kfyA13 ILE 36 HA 0.08 0.32 0.38 -0.75 4.18 4.21 2kfyA13 ILE 36 HB 0.05 0.06 -0.24 -0.04 1.89 1.72 2kfyA13 ILE 36 HG12 0.07 0.04 -0.09 -0.04 1.49 1.47 2kfyA13 ILE 36 HG13 0.06 -0.14 -0.11 -0.04 1.21 0.98 2kfyA13 ILE 36 HG23 0.05 -0.03 -0.04 -0.04 0.93 0.87 2kfyA13 ILE 36 HD13 0.05 0.08 -0.13 -0.04 0.88 0.85 2kfyA13 HIS 37 H 0.09 -0.17 -0.53 -0.55 8.41 7.26 2kfyA13 HIS 37 HA 0.03 -0.02 0.02 -0.75 4.63 3.91 2kfyA13 HIS 37 HB2 0.05 -0.03 -0.63 -0.04 3.26 2.62 2kfyA13 HIS 37 HB3 0.03 0.11 -0.08 -0.04 3.20 3.21 2kfyA13 HIS 37 HD2 0.03 0.01 -0.09 -0.04 6.97 6.87 2kfyA13 HIS 37 HE1 0.07 -0.02 0.05 -0.04 7.75 7.81 2kfyA13 ASP 38 H 0.09 0.10 -1.04 -0.55 8.40 7.00 2kfyA13 ASP 38 HA 0.02 0.14 0.48 -0.75 4.63 4.52 2kfyA13 ASP 38 HB2 0.07 -0.28 -0.07 -0.04 2.71 2.39 2kfyA13 ASP 38 HB3 0.05 -0.01 -0.01 -0.04 2.70 2.69 2kfyA13 GLY 39 H 0.05 0.12 0.07 -0.55 8.43 8.13 2kfyA13 GLY 39 HA2 0.04 0.07 0.22 -0.51 4.01 3.83 2kfyA13 GLY 39 HA3 0.03 0.26 0.77 -0.51 4.01 4.56 2kfyA13 ALA 40 H 0.04 0.09 -0.11 -0.55 8.40 7.86 2kfyA13 ALA 40 HA 0.05 0.13 0.67 -0.75 4.34 4.43 2kfyA13 ALA 40 HB3 0.04 0.05 -0.05 -0.04 1.41 1.41 2kfyA13 ALA 41 H 0.03 -0.08 0.12 -0.55 8.40 7.92 2kfyA13 ALA 41 HA 0.00 0.27 0.85 -0.75 4.34 4.71 2kfyA13 ALA 41 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 2kfyA13 GLY 42 H -0.00 -0.09 0.07 -0.55 8.43 7.86 2kfyA13 GLY 42 HA2 -0.10 0.23 0.76 -0.51 4.01 4.39 2kfyA13 GLY 42 HA3 0.03 0.21 0.36 -0.51 4.01 4.10 2kfyA13 VAL 43 H -0.08 -0.10 -0.07 -0.55 8.24 7.45 2kfyA13 VAL 43 HA -0.12 0.12 0.60 -0.75 4.13 3.97 2kfyA13 VAL 43 HB 0.00 -0.06 0.07 -0.04 2.12 2.09 2kfyA13 VAL 43 HG13 0.06 0.00 -0.18 -0.04 0.97 0.81 2kfyA13 VAL 43 HG23 -0.27 0.01 0.04 -0.04 0.95 0.69 2kfyA13 HIS 44 H -0.39 0.44 0.30 -0.55 8.41 8.22 2kfyA13 HIS 44 HA -0.06 0.13 0.49 -0.75 4.63 4.44 2kfyA13 HIS 44 HB2 0.05 -0.12 -0.08 -0.04 3.26 3.07 2kfyA13 HIS 44 HB3 0.08 0.07 -0.01 -0.04 3.20 3.30 2kfyA13 HIS 44 HD2 -0.02 -0.13 -0.31 -0.04 6.97 6.47 2kfyA13 HIS 44 HE1 -0.03 -0.00 -0.05 -0.04 7.75 7.62 2kfyA13 PHE 45 H 0.24 0.34 0.20 -0.55 8.34 8.57 2kfyA13 PHE 45 HA 0.12 0.12 0.70 -0.75 4.62 4.81 2kfyA13 PHE 45 HB2 0.19 -0.02 -0.06 -0.04 3.15 3.22 2kfyA13 PHE 45 HB3 0.17 0.08 0.04 -0.04 3.06 3.31 2kfyA13 PHE 45 HD2 0.07 0.03 -0.12 -0.04 7.28 7.22 2kfyA13 PHE 45 HE2 0.03 -0.06 -0.17 -0.04 7.38 7.14 2kfyA13 PHE 45 HZ 0.04 -0.14 -0.48 -0.04 7.32 6.70 2kfyA13 ILE 46 H 0.27 0.42 0.26 -0.55 8.25 8.65 2kfyA13 ILE 46 HA -0.02 0.11 0.82 -0.75 4.18 4.34 2kfyA13 ILE 46 HB 0.06 0.02 -0.11 -0.04 1.89 1.81 2kfyA13 ILE 46 HG12 0.12 0.00 -0.36 -0.04 1.49 1.21 2kfyA13 ILE 46 HG13 0.11 0.13 -0.40 -0.04 1.21 1.02 2kfyA13 ILE 46 HG23 -0.05 0.03 -0.02 -0.04 0.93 0.85 2kfyA13 ILE 46 HD13 0.19 0.00 -0.34 -0.04 0.88 0.69 2kfyA13 TYR 47 H -0.33 0.27 0.22 -0.55 8.29 7.90 2kfyA13 TYR 47 HA -0.03 0.13 0.76 -0.75 4.56 4.66 2kfyA13 TYR 47 HB2 -0.03 -0.01 0.16 -0.04 3.06 3.14 2kfyA13 TYR 47 HB3 0.00 0.08 -0.09 -0.04 2.98 2.93 2kfyA13 TYR 47 HD2 0.02 -0.07 -0.37 -0.04 7.15 6.69 2kfyA13 TYR 47 HE2 0.02 -0.02 -0.11 -0.04 6.85 6.71 2kfyA13 THR 48 H 0.12 0.60 0.34 -0.55 8.28 8.79 2kfyA13 THR 48 HA 0.01 0.14 0.68 -0.75 4.39 4.46 2kfyA13 THR 48 HB -0.04 -0.03 0.08 -0.04 4.32 4.28 2kfyA13 THR 48 HG23 -0.09 0.04 -0.25 -0.04 1.22 0.88 2kfyA13 ARG 49 H 0.02 0.22 0.13 -0.55 8.46 8.28 2kfyA13 ARG 49 HA 0.02 0.07 0.30 -0.75 4.34 3.97 2kfyA13 ARG 49 HB2 -0.01 0.05 0.16 -0.04 1.90 2.05 2kfyA13 ARG 49 HB3 -0.02 0.02 0.08 -0.04 1.80 1.84 2kfyA13 ARG 49 HG2 -0.04 0.03 -0.08 -0.04 1.67 1.54 2kfyA13 ARG 49 HG3 -0.03 -0.08 -0.54 -0.04 1.67 0.97 2kfyA13 ARG 49 HD2 -0.03 -0.02 -0.12 -0.04 3.22 3.01 2kfyA13 ARG 49 HD3 -0.03 0.04 -0.00 -0.04 3.22 3.18 2kfyA13 GLU 50 H 0.13 0.00 -0.57 -0.55 8.60 7.62 2kfyA13 GLU 50 HA -0.05 -0.00 0.19 -0.75 4.29 3.68 2kfyA13 GLU 50 HB2 -0.02 0.09 -0.05 -0.04 2.09 2.07 2kfyA13 GLU 50 HB3 -0.08 0.01 0.16 -0.04 1.99 2.04 2kfyA13 GLU 50 HG2 -0.03 0.02 -0.01 -0.04 2.34 2.28 2kfyA13 GLU 50 HG3 0.07 -0.10 -0.10 -0.04 2.34 2.17 2kfyA13 GLY 51 H -0.00 0.36 -0.05 -0.55 8.43 8.19 2kfyA13 GLY 51 HA2 -0.04 0.13 0.76 -0.51 4.01 4.35 2kfyA13 GLY 51 HA3 -0.05 0.03 0.25 -0.51 4.01 3.74 2kfyA13 ARG 52 H -0.04 0.25 0.31 -0.55 8.46 8.43 2kfyA13 ARG 52 HA -0.25 0.17 0.64 -0.75 4.34 4.15 2kfyA13 ARG 52 HB2 -0.37 -0.13 0.16 -0.04 1.90 1.52 2kfyA13 ARG 52 HB3 -0.35 0.16 -0.06 -0.04 1.80 1.51 2kfyA13 ARG 52 HG2 -0.11 0.03 -0.07 -0.04 1.67 1.49 2kfyA13 ARG 52 HG3 -0.11 -0.04 -0.20 -0.04 1.67 1.28 2kfyA13 ARG 52 HD2 -0.19 -0.03 -0.03 -0.04 3.22 2.93 2kfyA13 ARG 52 HD3 -0.18 0.04 -0.07 -0.04 3.22 2.98 2kfyA13 GLN 53 H -0.14 0.13 0.26 -0.55 8.47 8.18 2kfyA13 GLN 53 HA 0.10 0.30 0.92 -0.75 4.36 4.92 2kfyA13 GLN 53 HB2 0.03 -0.18 0.23 -0.04 2.15 2.19 2kfyA13 GLN 53 HB3 0.08 0.18 0.25 -0.04 2.02 2.49 2kfyA13 GLN 53 HG2 0.08 0.06 0.15 -0.04 2.40 2.65 2kfyA13 GLN 53 HG3 0.11 -0.07 0.01 -0.04 2.39 2.41 2kfyA13 GLN 53 HE21 0.03 -0.07 -0.20 -0.04 6.97 6.69 2kfyA13 GLN 53 HE22 -0.01 -0.07 -0.07 -0.04 7.69 7.51 2kfyA13 SER 54 H -0.12 0.02 0.06 -0.55 8.46 7.88 2kfyA13 SER 54 HA -0.08 0.00 0.29 -0.75 4.49 3.96 2kfyA13 SER 54 HB2 -0.06 0.17 -0.22 -0.04 3.95 3.80 2kfyA13 SER 54 HB3 -0.06 0.06 0.16 -0.04 3.93 4.04 2kfyA13 GLY 55 H -0.01 -0.26 -0.71 -0.55 8.43 6.91 2kfyA13 GLY 55 HA2 0.02 0.02 0.33 -0.51 4.01 3.88 2kfyA13 GLY 55 HA3 0.02 0.11 0.25 -0.51 4.01 3.88 2kfyA13 GLU 56 H 0.00 -0.22 0.03 -0.55 8.60 7.86 2kfyA13 GLU 56 HA 0.02 -0.02 0.39 -0.75 4.29 3.92 2kfyA13 GLU 56 HB2 -0.18 0.16 0.02 -0.04 2.09 2.05 2kfyA13 GLU 56 HB3 -0.09 0.14 0.37 -0.04 1.99 2.37 2kfyA13 GLU 56 HG2 -0.04 -0.06 -0.21 -0.04 2.34 1.99 2kfyA13 GLU 56 HG3 -0.06 0.02 -0.06 -0.04 2.34 2.20 2kfyA13 ALA 57 H -0.25 0.41 0.41 -0.55 8.40 8.42 2kfyA13 ALA 57 HA -0.12 0.07 0.66 -0.75 4.34 4.20 2kfyA13 ALA 57 HB3 -0.05 0.07 0.04 -0.04 1.41 1.43 2kfyA13 PHE 58 H -0.07 0.43 0.17 -0.55 8.34 8.32 2kfyA13 PHE 58 HA 0.00 0.12 0.83 -0.75 4.62 4.81 2kfyA13 PHE 58 HB2 -0.01 -0.00 -0.11 -0.04 3.15 2.99 2kfyA13 PHE 58 HB3 0.00 -0.07 0.02 -0.04 3.06 2.97 2kfyA13 PHE 58 HD2 -0.03 -0.01 -0.23 -0.04 7.28 6.97 2kfyA13 PHE 58 HE2 -0.01 0.01 -0.17 -0.04 7.38 7.17 2kfyA13 PHE 58 HZ 0.04 0.04 -0.21 -0.04 7.32 7.16 2kfyA13 VAL 59 H 0.23 0.58 0.22 -0.55 8.24 8.72 2kfyA13 VAL 59 HA 0.07 0.15 0.73 -0.75 4.13 4.33 2kfyA13 VAL 59 HB 0.10 -0.05 0.03 -0.04 2.12 2.16 2kfyA13 VAL 59 HG13 0.07 0.01 -0.17 -0.04 0.97 0.85 2kfyA13 VAL 59 HG23 0.04 -0.00 -0.31 -0.04 0.95 0.64 2kfyA13 GLU 60 H 0.10 0.64 0.17 -0.55 8.60 8.97 2kfyA13 GLU 60 HA 0.10 0.01 0.82 -0.75 4.29 4.46 2kfyA13 GLU 60 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 2kfyA13 GLU 60 HB3 -0.01 0.08 0.07 -0.04 1.99 2.09 2kfyA13 GLU 60 HG2 0.04 -0.11 -0.02 -0.04 2.34 2.21 2kfyA13 GLU 60 HG3 0.21 0.06 -0.02 -0.04 2.34 2.55 2kfyA13 LEU 61 H 0.17 0.71 0.36 -0.55 8.37 9.07 2kfyA13 LEU 61 HA 0.13 -0.09 0.82 -0.75 4.35 4.45 2kfyA13 LEU 61 HB2 0.12 0.07 -0.01 -0.04 1.64 1.78 2kfyA13 LEU 61 HB3 0.06 -0.27 0.15 -0.04 1.64 1.54 2kfyA13 LEU 61 HG 0.12 0.11 -0.47 -0.04 1.64 1.35 2kfyA13 LEU 61 HD13 0.09 -0.04 -0.50 -0.04 0.93 0.43 2kfyA13 LEU 61 HD23 0.08 0.02 -0.17 -0.04 0.89 0.78 2kfyA13 GLY 62 H 0.03 -0.04 0.21 -0.55 8.43 8.07 2kfyA13 GLY 62 HA2 0.02 0.29 0.76 -0.51 4.01 4.56 2kfyA13 GLY 62 HA3 -0.06 0.04 0.32 -0.51 4.01 3.80 2kfyA13 SER 63 H -0.14 -0.02 0.21 -0.55 8.46 7.96 2kfyA13 SER 63 HA -0.95 0.30 0.75 -0.75 4.49 3.84 2kfyA13 SER 63 HB2 -0.21 -0.09 0.03 -0.04 3.95 3.64 2kfyA13 SER 63 HB3 -0.34 -0.05 0.19 -0.04 3.93 3.69 2kfyA13 GLU 64 H -0.97 0.32 0.19 -0.55 8.60 7.58 2kfyA13 GLU 64 HA -0.14 0.02 0.52 -0.75 4.29 3.94 2kfyA13 GLU 64 HB2 0.03 0.08 0.14 -0.04 2.09 2.30 2kfyA13 GLU 64 HB3 -0.14 0.04 0.12 -0.04 1.99 1.98 2kfyA13 GLU 64 HG2 0.00 0.01 -0.14 -0.04 2.34 2.17 2kfyA13 GLU 64 HG3 0.12 -0.02 0.10 -0.04 2.34 2.50 2kfyA13 ASP 65 H -0.21 0.10 -0.18 -0.55 8.40 7.57 2kfyA13 ASP 65 HA -0.05 0.16 0.44 -0.75 4.63 4.42 2kfyA13 ASP 65 HB2 -0.08 0.03 0.09 -0.04 2.71 2.71 2kfyA13 ASP 65 HB3 -0.09 -0.01 0.02 -0.04 2.70 2.58 2kfyA13 ASP 66 H -0.12 0.11 -0.35 -0.55 8.40 7.49 2kfyA13 ASP 66 HA -0.02 0.24 0.50 -0.75 4.63 4.60 2kfyA13 ASP 66 HB2 -0.04 0.07 0.21 -0.04 2.71 2.90 2kfyA13 ASP 66 HB3 0.00 -0.04 0.10 -0.04 2.70 2.72 2kfyA13 VAL 67 H -0.02 0.25 -0.10 -0.55 8.24 7.83 2kfyA13 VAL 67 HA 0.06 0.11 0.41 -0.75 4.13 3.96 2kfyA13 VAL 67 HB 0.14 -0.13 0.08 -0.04 2.12 2.17 2kfyA13 VAL 67 HG13 0.14 0.02 0.24 -0.04 0.97 1.32 2kfyA13 VAL 67 HG23 0.09 0.03 0.01 -0.04 0.95 1.04 2kfyA13 LYS 68 H 0.00 0.41 -0.14 -0.55 8.42 8.13 2kfyA13 LYS 68 HA 0.01 0.07 0.48 -0.75 4.32 4.12 2kfyA13 LYS 68 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 2kfyA13 LYS 68 HB3 -0.00 0.03 0.00 -0.04 1.79 1.78 2kfyA13 LYS 68 HG2 0.01 0.00 0.06 -0.04 1.46 1.49 2kfyA13 LYS 68 HG3 0.02 0.04 0.12 -0.04 1.46 1.59 2kfyA13 LYS 68 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 2kfyA13 LYS 68 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 2kfyA13 LYS 68 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2kfyA13 LYS 68 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.92 2kfyA13 MET 69 H -0.01 0.35 -0.28 -0.55 8.47 7.99 2kfyA13 MET 69 HA -0.01 0.06 0.35 -0.75 4.52 4.17 2kfyA13 MET 69 HB2 -0.01 0.02 0.12 -0.04 2.15 2.24 2kfyA13 MET 69 HB3 -0.02 -0.02 -0.04 -0.04 2.03 1.91 2kfyA13 MET 69 HG2 -0.02 -0.03 0.03 -0.04 2.63 2.57 2kfyA13 MET 69 HG3 -0.02 0.10 0.11 -0.04 2.56 2.70 2kfyA13 MET 69 HE3 -0.03 -0.02 -0.07 -0.04 2.10 1.94 2kfyA13 ALA 70 H 0.02 0.33 -0.42 -0.55 8.40 7.77 2kfyA13 ALA 70 HA 0.02 0.08 0.46 -0.75 4.34 4.15 2kfyA13 ALA 70 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 2kfyA13 LEU 71 H 0.02 0.38 -0.30 -0.55 8.37 7.93 2kfyA13 LEU 71 HA 0.05 0.04 0.45 -0.75 4.35 4.14 2kfyA13 LEU 71 HB2 0.00 0.17 0.13 -0.04 1.64 1.91 2kfyA13 LEU 71 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.63 2kfyA13 LEU 71 HG 0.03 0.18 0.04 -0.04 1.64 1.85 2kfyA13 LEU 71 HD13 -0.02 -0.04 -0.00 -0.04 0.93 0.82 2kfyA13 LEU 71 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.61 2kfyA13 LYS 72 H 0.01 0.25 -0.46 -0.55 8.42 7.66 2kfyA13 LYS 72 HA 0.01 0.05 0.44 -0.75 4.32 4.06 2kfyA13 LYS 72 HB2 -0.02 0.18 0.03 -0.04 1.87 2.02 2kfyA13 LYS 72 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.82 2kfyA13 LYS 72 HG2 -0.01 0.17 0.09 -0.04 1.46 1.68 2kfyA13 LYS 72 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 2kfyA13 LYS 72 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 2kfyA13 LYS 72 HD3 -0.00 -0.02 -0.08 -0.04 1.68 1.54 2kfyA13 LYS 72 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2kfyA13 LYS 72 HE3 -0.00 0.05 -0.11 -0.04 2.99 2.87 2kfyA13 LYS 73 H 0.03 0.26 -0.71 -0.55 8.42 7.44 2kfyA13 LYS 73 HA 0.04 0.16 0.76 -0.75 4.32 4.53 2kfyA13 LYS 73 HB2 -0.13 -0.09 0.18 -0.04 1.87 1.80 2kfyA13 LYS 73 HB3 -0.12 0.05 -0.11 -0.04 1.79 1.57 2kfyA13 LYS 73 HG2 0.03 0.07 -0.17 -0.04 1.46 1.35 2kfyA13 LYS 73 HG3 -0.74 0.08 0.00 -0.04 1.46 0.76 2kfyA13 LYS 73 HD2 -0.05 -0.06 -0.09 -0.04 1.69 1.44 2kfyA13 LYS 73 HD3 -0.08 -0.08 0.06 -0.04 1.68 1.53 2kfyA13 LYS 73 HE2 -0.31 0.10 0.05 -0.04 2.99 2.79 2kfyA13 LYS 73 HE3 -0.16 -0.03 -0.08 -0.04 2.99 2.69 2kfyA13 ASP 74 H 0.09 0.39 -0.20 -0.55 8.40 8.14 2kfyA13 ASP 74 HA 0.18 -0.02 0.38 -0.75 4.63 4.42 2kfyA13 ASP 74 HB2 0.13 0.15 0.27 -0.04 2.71 3.23 2kfyA13 ASP 74 HB3 0.08 -0.01 0.20 -0.04 2.70 2.93 2kfyA13 ARG 75 H 0.18 -0.03 -0.70 -0.55 8.46 7.36 2kfyA13 ARG 75 HA 0.29 0.35 0.64 -0.75 4.34 4.87 2kfyA13 ARG 75 HB2 0.22 -0.03 0.27 -0.04 1.90 2.32 2kfyA13 ARG 75 HB3 0.25 0.08 0.19 -0.04 1.80 2.28 2kfyA13 ARG 75 HG2 0.12 -0.08 -0.27 -0.04 1.67 1.40 2kfyA13 ARG 75 HG3 0.09 0.00 -0.12 -0.04 1.67 1.61 2kfyA13 ARG 75 HD2 0.05 -0.01 0.01 -0.04 3.22 3.23 2kfyA13 ARG 75 HD3 0.12 0.01 -0.02 -0.04 3.22 3.29 2kfyA13 GLU 76 H 0.33 0.41 0.08 -0.55 8.60 8.86 2kfyA13 GLU 76 HA 0.14 0.07 0.54 -0.75 4.29 4.29 2kfyA13 GLU 76 HB2 0.32 0.09 0.13 -0.04 2.09 2.59 2kfyA13 GLU 76 HB3 0.15 -0.10 0.27 -0.04 1.99 2.27 2kfyA13 GLU 76 HG2 0.11 -0.11 0.16 -0.04 2.34 2.46 2kfyA13 GLU 76 HG3 0.01 0.05 0.12 -0.04 2.34 2.48 2kfyA13 SER 77 H 0.23 0.25 0.22 -0.55 8.46 8.62 2kfyA13 SER 77 HA 0.17 0.21 0.87 -0.75 4.49 4.99 2kfyA13 SER 77 HB2 0.09 0.12 -0.22 -0.04 3.95 3.90 2kfyA13 SER 77 HB3 0.09 0.03 -0.01 -0.04 3.93 4.00 2kfyA13 MET 78 H 0.13 0.29 0.23 -0.55 8.47 8.58 2kfyA13 MET 78 HA 0.23 0.21 0.61 -0.75 4.52 4.81 2kfyA13 MET 78 HB2 0.09 -0.11 0.10 -0.04 2.15 2.20 2kfyA13 MET 78 HB3 0.11 0.06 0.10 -0.04 2.03 2.26 2kfyA13 MET 78 HG2 0.27 0.09 -0.02 -0.04 2.63 2.93 2kfyA13 MET 78 HG3 0.07 -0.02 -0.00 -0.04 2.56 2.57 2kfyA13 MET 78 HE3 -0.04 0.03 -0.14 -0.04 2.10 1.91 2kfyA13 GLY 79 H 0.11 -0.08 -0.21 -0.55 8.43 7.71 2kfyA13 GLY 79 HA2 0.07 0.06 0.21 -0.51 4.01 3.84 2kfyA13 GLY 79 HA3 0.08 0.25 0.80 -0.51 4.01 4.63 2kfyA13 HIS 80 H 0.13 -0.23 0.14 -0.55 8.41 7.90 2kfyA13 HIS 80 HA 0.01 0.21 0.72 -0.75 4.63 4.82 2kfyA13 HIS 80 HB2 0.01 0.09 -0.31 -0.04 3.26 3.01 2kfyA13 HIS 80 HB3 0.01 -0.03 -0.07 -0.04 3.20 3.06 2kfyA13 HIS 80 HD2 0.00 0.05 0.04 -0.04 6.97 7.02 2kfyA13 HIS 80 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.71 2kfyA13 ARG 81 H 0.10 -0.14 0.25 -0.55 8.46 8.11 2kfyA13 ARG 81 HA 0.03 0.18 0.69 -0.75 4.34 4.49 2kfyA13 ARG 81 HB2 0.12 0.13 -0.17 -0.04 1.90 1.94 2kfyA13 ARG 81 HB3 0.06 -0.04 -0.00 -0.04 1.80 1.77 2kfyA13 ARG 81 HG2 -0.01 -0.03 0.08 -0.04 1.67 1.68 2kfyA13 ARG 81 HG3 0.02 0.15 0.04 -0.04 1.67 1.84 2kfyA13 ARG 81 HD2 0.03 -0.06 0.24 -0.04 3.22 3.39 2kfyA13 ARG 81 HD3 -0.00 0.07 0.12 -0.04 3.22 3.36 2kfyA13 TYR 82 H 0.14 0.13 0.18 -0.55 8.29 8.20 2kfyA13 TYR 82 HA -0.01 0.18 0.51 -0.75 4.56 4.49 2kfyA13 TYR 82 HB2 -0.03 -0.01 0.15 -0.04 3.06 3.14 2kfyA13 TYR 82 HB3 -0.04 -0.10 0.21 -0.04 2.98 3.01 2kfyA13 TYR 82 HD2 -0.01 0.09 0.07 -0.04 7.15 7.26 2kfyA13 TYR 82 HE2 0.01 0.01 0.06 -0.04 6.85 6.90 2kfyA13 ILE 83 H 0.21 0.67 0.39 -0.55 8.25 8.98 2kfyA13 ILE 83 HA -0.23 0.11 0.91 -0.75 4.18 4.22 2kfyA13 ILE 83 HB -0.68 0.06 -0.16 -0.04 1.89 1.08 2kfyA13 ILE 83 HG12 -0.11 0.01 -0.01 -0.04 1.49 1.34 2kfyA13 ILE 83 HG13 -0.61 -0.02 -0.11 -0.04 1.21 0.43 2kfyA13 ILE 83 HG23 -0.88 0.01 -0.03 -0.04 0.93 -0.01 2kfyA13 ILE 83 HD13 -0.17 0.01 -0.19 -0.04 0.88 0.49 2kfyA13 GLU 84 H -0.20 0.32 0.30 -0.55 8.60 8.48 2kfyA13 GLU 84 HA 0.10 0.26 0.57 -0.75 4.29 4.47 2kfyA13 GLU 84 HB2 -0.15 -0.02 -0.05 -0.04 2.09 1.83 2kfyA13 GLU 84 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.93 2kfyA13 GLU 84 HG2 0.16 0.22 0.31 -0.04 2.34 2.98 2kfyA13 GLU 84 HG3 -0.27 0.01 -0.28 -0.04 2.34 1.76 2kfyA13 VAL 85 H 0.15 0.64 0.35 -0.55 8.24 8.82 2kfyA13 VAL 85 HA 0.12 0.31 0.76 -0.75 4.13 4.57 2kfyA13 VAL 85 HB 0.16 -0.07 -0.04 -0.04 2.12 2.14 2kfyA13 VAL 85 HG13 0.14 0.01 -0.05 -0.04 0.97 1.03 2kfyA13 VAL 85 HG23 0.32 0.04 -0.32 -0.04 0.95 0.94 2kfyA13 PHE 86 H 0.20 0.40 0.27 -0.55 8.34 8.66 2kfyA13 PHE 86 HA 0.07 0.12 0.62 -0.75 4.62 4.68 2kfyA13 PHE 86 HB2 0.04 0.12 -0.27 -0.04 3.15 3.00 2kfyA13 PHE 86 HB3 0.05 -0.06 -0.04 -0.04 3.06 2.96 2kfyA13 PHE 86 HD2 0.07 0.17 0.03 -0.04 7.28 7.50 2kfyA13 PHE 86 HE2 0.06 0.00 0.03 -0.04 7.38 7.43 2kfyA13 PHE 86 HZ 0.04 -0.00 0.02 -0.04 7.32 7.34 2kfyA13 LYS 87 H -0.61 0.15 0.19 -0.55 8.42 7.60 2kfyA13 LYS 87 HA 0.06 0.10 0.55 -0.75 4.32 4.28 2kfyA13 LYS 87 HB2 -0.15 0.01 0.17 -0.04 1.87 1.86 2kfyA13 LYS 87 HB3 -0.12 0.01 0.11 -0.04 1.79 1.75 2kfyA13 LYS 87 HG2 0.09 0.11 0.10 -0.04 1.46 1.72 2kfyA13 LYS 87 HG3 0.04 -0.05 0.19 -0.04 1.46 1.60 2kfyA13 LYS 87 HD2 -0.02 -0.01 0.07 -0.04 1.69 1.68 2kfyA13 LYS 87 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 2kfyA13 LYS 87 HE2 0.07 0.27 0.21 -0.04 2.99 3.50 2kfyA13 LYS 87 HE3 0.07 -0.15 0.14 -0.04 2.99 3.01 2kfyA13 SER 88 H 0.12 0.42 0.34 -0.55 8.46 8.79 2kfyA13 SER 88 HA 0.09 0.17 0.65 -0.75 4.49 4.64 2kfyA13 SER 88 HB2 0.20 0.13 -0.38 -0.04 3.95 3.86 2kfyA13 SER 88 HB3 0.09 -0.02 -0.56 -0.04 3.93 3.39 2kfyA13 HIS 89 H -0.48 -0.07 0.07 -0.55 8.41 7.39 2kfyA13 HIS 89 HA -0.03 0.11 0.48 -0.75 4.63 4.44 2kfyA13 HIS 89 HB2 -0.04 0.20 -0.16 -0.04 3.26 3.23 2kfyA13 HIS 89 HB3 -0.01 0.21 -0.29 -0.04 3.20 3.07 2kfyA13 HIS 89 HD2 0.06 0.10 -0.29 -0.04 6.97 6.79 2kfyA13 HIS 89 HE1 -0.03 0.09 -0.05 -0.04 7.75 7.71 2kfyA13 ARG 90 H -0.26 -0.01 0.02 -0.55 8.46 7.65 2kfyA13 ARG 90 HA -0.24 0.05 0.28 -0.75 4.34 3.68 2kfyA13 ARG 90 HB2 -0.06 0.22 0.07 -0.04 1.90 2.09 2kfyA13 ARG 90 HB3 -0.11 0.06 -0.01 -0.04 1.80 1.70 2kfyA13 ARG 90 HG2 -0.10 -0.02 -0.12 -0.04 1.67 1.39 2kfyA13 ARG 90 HG3 -0.06 -0.06 -0.45 -0.04 1.67 1.06 2kfyA13 ARG 90 HD2 -0.07 0.03 -0.08 -0.04 3.22 3.06 2kfyA13 ARG 90 HD3 -0.05 0.05 -0.09 -0.04 3.22 3.10 2kfyA13 THR 91 H -0.01 0.27 -0.72 -0.55 8.28 7.27 2kfyA13 THR 91 HA -0.01 0.14 0.44 -0.75 4.39 4.21 2kfyA13 THR 91 HB 0.31 -0.03 0.02 -0.04 4.32 4.57 2kfyA13 THR 91 HG23 0.03 0.01 -0.00 -0.04 1.22 1.22 2kfyA13 GLU 92 H -0.40 -0.02 -0.16 -0.55 8.60 7.47 2kfyA13 GLU 92 HA 0.01 0.21 0.49 -0.75 4.29 4.24 2kfyA13 GLU 92 HB2 -0.11 0.06 0.05 -0.04 2.09 2.04 2kfyA13 GLU 92 HB3 -0.25 -0.16 0.02 -0.04 1.99 1.55 2kfyA13 GLU 92 HG2 0.15 0.05 -0.07 -0.04 2.34 2.43 2kfyA13 GLU 92 HG3 0.24 0.03 -0.25 -0.04 2.34 2.31 2kfyA13 MET 93 H -0.43 -0.16 -0.36 -0.55 8.47 6.98 2kfyA13 MET 93 HA -1.50 0.13 0.20 -0.75 4.52 2.60 2kfyA13 MET 93 HB2 -1.07 -0.08 -0.03 -0.04 2.15 0.92 2kfyA13 MET 93 HB3 -0.51 -0.01 0.03 -0.04 2.03 1.49 2kfyA13 MET 93 HG2 -1.19 0.04 -0.10 -0.04 2.63 1.34 2kfyA13 MET 93 HG3 -0.63 -0.04 -0.14 -0.04 2.56 1.72 2kfyA13 MET 93 HE3 -0.24 -0.02 -0.08 -0.04 2.10 1.72 2kfyA13 ASP 94 H -0.20 0.51 -0.28 -0.55 8.40 7.88 2kfyA13 ASP 94 HA -0.15 0.06 0.30 -0.75 4.63 4.08 2kfyA13 ASP 94 HB2 -0.10 0.02 0.07 -0.04 2.71 2.66 2kfyA13 ASP 94 HB3 -0.02 0.04 0.04 -0.04 2.70 2.72 2kfyA13 TRP 95 H 0.14 0.19 -0.53 -0.55 7.97 7.21 2kfyA13 TRP 95 HA -0.05 0.10 0.31 -0.75 4.62 4.23 2kfyA13 TRP 95 HB2 -0.05 0.06 0.15 -0.04 3.23 3.36 2kfyA13 TRP 95 HB3 -0.03 0.05 0.20 -0.04 3.23 3.41 2kfyA13 TRP 95 HD1 -0.11 0.25 0.09 -0.04 7.22 7.42 2kfyA13 TRP 95 HE1 -0.24 0.01 0.01 -0.04 10.20 9.95 2kfyA13 TRP 95 HE3 0.06 -0.02 -0.06 -0.04 7.59 7.53 2kfyA13 TRP 95 HZ2 0.18 -0.00 -0.03 -0.04 7.44 7.55 2kfyA13 TRP 95 HZ3 0.06 -0.00 -0.04 -0.04 7.13 7.10 2kfyA13 TRP 95 HH2 0.09 -0.00 -0.04 -0.04 7.19 7.20 2kfyA13 VAL 96 H 0.30 0.43 -0.02 -0.55 8.24 8.40 2kfyA13 VAL 96 HA -0.36 0.06 0.38 -0.75 4.13 3.46 2kfyA13 VAL 96 HB 0.50 -0.01 0.05 -0.04 2.12 2.62 2kfyA13 VAL 96 HG13 0.46 0.09 -0.04 -0.04 0.97 1.43 2kfyA13 VAL 96 HG23 0.09 0.01 -0.02 -0.04 0.95 0.99 2kfyA13 LEU 97 H -0.03 0.38 -0.30 -0.55 8.37 7.88 2kfyA13 LEU 97 HA -0.02 0.07 0.50 -0.75 4.35 4.14 2kfyA13 LEU 97 HB2 -0.15 0.22 0.09 -0.04 1.64 1.76 2kfyA13 LEU 97 HB3 -0.08 -0.02 -0.00 -0.04 1.64 1.50 2kfyA13 LEU 97 HG -0.27 -0.07 -0.03 -0.04 1.64 1.23 2kfyA13 LEU 97 HD13 0.09 -0.02 0.10 -0.04 0.93 1.05 2kfyA13 LEU 97 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 2kfyA13 LYS 98 H -0.16 0.19 -0.78 -0.55 8.42 7.12 2kfyA13 LYS 98 HA -0.10 0.13 0.79 -0.75 4.32 4.38 2kfyA13 LYS 98 HB2 -0.10 0.17 0.04 -0.04 1.87 1.94 2kfyA13 LYS 98 HB3 -0.08 -0.08 0.14 -0.04 1.79 1.73 2kfyA13 LYS 98 HG2 -0.06 0.03 -0.14 -0.04 1.46 1.25 2kfyA13 LYS 98 HG3 -0.08 -0.08 -0.48 -0.04 1.46 0.78 2kfyA13 LYS 98 HD2 -0.05 0.07 -0.04 -0.04 1.69 1.63 2kfyA13 LYS 98 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 2kfyA13 LYS 98 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2kfyA13 LYS 98 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.81 2kfyA13 HIS 99 H -0.27 0.05 0.08 -0.55 8.41 7.72 2kfyA13 HIS 99 HA -0.31 0.19 0.80 -0.75 4.63 4.55 2kfyA13 HIS 99 HB2 -0.63 0.05 -0.18 -0.04 3.26 2.46 2kfyA13 HIS 99 HB3 -1.47 0.01 -0.03 -0.04 3.20 1.66 2kfyA13 HIS 99 HD2 -0.19 0.06 0.12 -0.04 6.97 6.92 2kfyA13 HIS 99 HE1 0.12 -0.04 0.01 -0.04 7.75 7.79 2kfyA13 SER 100 H -0.27 0.16 0.14 -0.55 8.46 7.95 2kfyA13 SER 100 HA -0.29 0.06 0.50 -0.75 4.49 4.01 2kfyA13 SER 100 HB2 -0.14 0.13 0.19 -0.04 3.95 4.09 2kfyA13 SER 100 HB3 -0.16 -0.00 0.05 -0.04 3.93 3.77 2kfyA13 GLY 101 H -0.29 0.14 -0.69 -0.55 8.43 7.04 2kfyA13 GLY 101 HA2 -0.19 0.04 0.29 -0.51 4.01 3.63 2kfyA13 GLY 101 HA3 -0.15 0.03 0.29 -0.51 4.01 3.67 2kfyA13 PRO 102 HA -0.09 0.10 0.18 -0.51 4.44 4.12 2kfyA13 PRO 102 HB2 -0.06 0.01 0.06 -0.04 2.28 2.25 2kfyA13 PRO 102 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 2kfyA13 PRO 102 HG2 -0.06 0.02 0.06 -0.04 2.03 2.01 2kfyA13 PRO 102 HG3 -0.07 0.05 0.05 -0.04 2.03 2.02 2kfyA13 PRO 102 HD2 -0.09 0.09 0.14 -0.04 3.68 3.78 2kfyA13 PRO 102 HD3 -0.11 0.14 0.16 -0.04 3.65 3.80