============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 9 0.840 29.195 -11.353 -30.794 -99.200 -91.000 TYR 11 0.840 23.257 -2.364 -28.462 -99.200 -91.000 HIS 15 0.900 16.735 2.494 -31.238 -99.200 -91.000 PHE 21 1.000 24.636 -5.599 -24.921 -99.200 -91.000 HIS 33 0.900 9.578 -6.482 -24.395 -99.200 -91.000 TRP 36 1.040 15.244 -6.171 -30.338 -99.200 -91.000 TRP6 36 1.020 17.002 -4.639 -29.783 -99.200 -91.000 TRP 37 1.040 14.860 -10.924 -24.990 -99.200 -91.000 TRP6 37 1.020 16.800 -12.249 -24.517 -99.200 -91.000 PHE 49 1.000 12.996 -3.895 -25.447 -99.200 -91.000 TYR 54 0.840 23.918 -7.139 -31.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w1fA4 GLN 9 H -0.00 0.11 0.15 -0.55 8.47 8.18 1w1fA4 GLN 9 HA -0.02 -0.02 0.22 -0.75 4.36 3.78 1w1fA4 GLN 9 HB2 -0.05 0.04 0.07 -0.04 2.15 2.16 1w1fA4 GLN 9 HB3 -0.05 -0.04 -0.08 -0.04 2.02 1.80 1w1fA4 GLN 9 HG2 -0.03 -0.01 0.09 -0.04 2.40 2.40 1w1fA4 GLN 9 HG3 -0.03 0.04 0.09 -0.04 2.39 2.45 1w1fA4 GLN 9 HE21 -0.05 0.01 -0.00 -0.04 6.97 6.89 1w1fA4 GLN 9 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 1w1fA4 GLY 10 H -0.02 0.23 0.13 -0.55 8.43 8.23 1w1fA4 GLY 10 HA2 -0.02 0.23 0.89 -0.51 4.01 4.60 1w1fA4 GLY 10 HA3 -0.01 -0.01 0.24 -0.51 4.01 3.72 1w1fA4 ASP 11 H -0.04 0.08 0.08 -0.55 8.40 7.98 1w1fA4 ASP 11 HA -0.05 0.11 0.50 -0.75 4.63 4.44 1w1fA4 ASP 11 HB2 -0.10 0.11 0.16 -0.04 2.71 2.84 1w1fA4 ASP 11 HB3 -0.10 -0.07 -0.05 -0.04 2.70 2.44 1w1fA4 ILE 12 H -0.02 0.23 0.20 -0.55 8.25 8.11 1w1fA4 ILE 12 HA 0.01 0.13 1.02 -0.75 4.18 4.58 1w1fA4 ILE 12 HB -0.01 0.03 0.16 -0.04 1.89 2.03 1w1fA4 ILE 12 HG12 -0.01 0.05 -0.30 -0.04 1.49 1.20 1w1fA4 ILE 12 HG13 -0.00 0.00 -0.04 -0.04 1.21 1.13 1w1fA4 ILE 12 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.80 1w1fA4 ILE 12 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 1w1fA4 VAL 13 H 0.01 1.01 0.48 -0.55 8.24 9.19 1w1fA4 VAL 13 HA 0.01 0.12 1.09 -0.75 4.13 4.61 1w1fA4 VAL 13 HB -0.00 -0.05 -0.30 -0.04 2.12 1.73 1w1fA4 VAL 13 HG13 0.20 -0.01 -0.46 -0.04 0.97 0.66 1w1fA4 VAL 13 HG23 0.05 -0.04 -0.22 -0.04 0.95 0.70 1w1fA4 VAL 14 H -0.02 0.72 0.38 -0.55 8.24 8.77 1w1fA4 VAL 14 HA -0.03 0.10 1.22 -0.75 4.13 4.66 1w1fA4 VAL 14 HB -0.02 -0.02 -0.01 -0.04 2.12 2.03 1w1fA4 VAL 14 HG13 -0.03 -0.00 0.03 -0.04 0.97 0.93 1w1fA4 VAL 14 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.70 1w1fA4 ALA 15 H -0.03 1.05 0.33 -0.55 8.40 9.20 1w1fA4 ALA 15 HA -0.11 -0.06 0.34 -0.75 4.34 3.76 1w1fA4 ALA 15 HB3 0.19 -0.01 -0.22 -0.04 1.41 1.34 1w1fA4 LEU 16 H 0.01 0.34 0.50 -0.55 8.37 8.67 1w1fA4 LEU 16 HA -0.19 0.06 0.72 -0.75 4.35 4.19 1w1fA4 LEU 16 HB2 -0.01 0.21 -0.01 -0.04 1.64 1.79 1w1fA4 LEU 16 HB3 -0.51 -0.01 -0.01 -0.04 1.64 1.07 1w1fA4 LEU 16 HG -0.07 0.01 -0.06 -0.04 1.64 1.48 1w1fA4 LEU 16 HD13 -0.00 -0.01 -0.34 -0.04 0.93 0.54 1w1fA4 LEU 16 HD23 -0.14 -0.01 0.01 -0.04 0.89 0.71 1w1fA4 TYR 17 H 0.24 0.25 0.15 -0.55 8.29 8.38 1w1fA4 TYR 17 HA 0.08 0.17 0.87 -0.75 4.56 4.92 1w1fA4 TYR 17 HB2 0.13 -0.04 0.10 -0.04 3.06 3.21 1w1fA4 TYR 17 HB3 0.07 0.05 0.06 -0.04 2.98 3.13 1w1fA4 TYR 17 HD2 -0.05 0.03 0.04 -0.04 7.15 7.12 1w1fA4 TYR 17 HE2 -0.06 -0.02 -0.03 -0.04 6.85 6.71 1w1fA4 PRO 18 HA 0.09 0.06 0.64 -0.51 4.44 4.72 1w1fA4 PRO 18 HB2 0.01 0.07 0.00 -0.04 2.28 2.32 1w1fA4 PRO 18 HB3 0.05 -0.08 0.21 -0.04 2.02 2.17 1w1fA4 PRO 18 HG2 0.09 0.06 0.13 -0.04 2.03 2.27 1w1fA4 PRO 18 HG3 0.07 0.07 0.12 -0.04 2.03 2.24 1w1fA4 PRO 18 HD2 0.24 0.15 0.28 -0.04 3.68 4.32 1w1fA4 PRO 18 HD3 0.10 0.11 0.21 -0.04 3.65 4.03 1w1fA4 TYR 19 H -0.27 1.05 0.47 -0.55 8.29 8.99 1w1fA4 TYR 19 HA -0.28 0.15 0.89 -0.75 4.56 4.57 1w1fA4 TYR 19 HB2 -1.73 0.09 -0.08 -0.04 3.06 1.31 1w1fA4 TYR 19 HB3 -2.03 -0.24 0.23 -0.04 2.98 0.90 1w1fA4 TYR 19 HD2 -0.46 -0.03 -0.29 -0.04 7.15 6.33 1w1fA4 TYR 19 HE2 -0.24 -0.10 -0.11 -0.04 6.85 6.35 1w1fA4 ASP 20 H -0.55 0.21 0.05 -0.55 8.40 7.57 1w1fA4 ASP 20 HA -0.09 0.12 0.87 -0.75 4.63 4.77 1w1fA4 ASP 20 HB2 -0.16 -0.02 0.04 -0.04 2.71 2.53 1w1fA4 ASP 20 HB3 -0.13 0.06 -0.02 -0.04 2.70 2.57 1w1fA4 GLY 21 H 0.04 0.12 0.04 -0.55 8.43 8.09 1w1fA4 GLY 21 HA2 0.09 0.08 0.33 -0.51 4.01 4.00 1w1fA4 GLY 21 HA3 0.26 0.02 0.16 -0.51 4.01 3.95 1w1fA4 ILE 22 H 0.14 -0.02 0.18 -0.55 8.25 8.00 1w1fA4 ILE 22 HA 0.00 0.15 0.74 -0.75 4.18 4.32 1w1fA4 ILE 22 HB 0.06 -0.08 0.05 -0.04 1.89 1.88 1w1fA4 ILE 22 HG12 -0.20 0.07 0.06 -0.04 1.49 1.38 1w1fA4 ILE 22 HG13 -0.50 -0.03 0.12 -0.04 1.21 0.75 1w1fA4 ILE 22 HG23 0.00 -0.01 0.10 -0.04 0.93 0.98 1w1fA4 ILE 22 HD13 -0.24 -0.04 0.04 -0.04 0.88 0.60 1w1fA4 HIS 23 H 0.26 -0.03 -0.03 -0.55 8.41 8.06 1w1fA4 HIS 23 HA 0.00 0.28 0.86 -0.75 4.63 5.02 1w1fA4 HIS 23 HB2 0.10 -0.03 0.08 -0.04 3.26 3.38 1w1fA4 HIS 23 HB3 0.01 -0.25 0.10 -0.04 3.20 3.02 1w1fA4 HIS 23 HD2 -0.00 0.06 -0.30 -0.04 6.97 6.68 1w1fA4 HIS 23 HE1 -0.13 0.00 0.01 -0.04 7.75 7.59 1w1fA4 PRO 24 HA -0.00 0.16 0.43 -0.51 4.44 4.52 1w1fA4 PRO 24 HB2 -0.03 0.05 -0.02 -0.04 2.28 2.24 1w1fA4 PRO 24 HB3 -0.06 0.06 0.10 -0.04 2.02 2.08 1w1fA4 PRO 24 HG2 -0.04 -0.03 0.10 -0.04 2.03 2.02 1w1fA4 PRO 24 HG3 -0.13 0.08 0.08 -0.04 2.03 2.03 1w1fA4 PRO 24 HD2 -0.09 0.03 0.24 -0.04 3.68 3.82 1w1fA4 PRO 24 HD3 -0.39 0.22 0.20 -0.04 3.65 3.63 1w1fA4 ASP 25 H 0.08 0.03 -0.06 -0.55 8.40 7.91 1w1fA4 ASP 25 HA 0.05 0.31 0.86 -0.75 4.63 5.10 1w1fA4 ASP 25 HB2 -0.04 0.05 -0.03 -0.04 2.71 2.66 1w1fA4 ASP 25 HB3 -0.02 -0.03 0.02 -0.04 2.70 2.62 1w1fA4 ASP 26 H 0.19 -0.08 -0.24 -0.55 8.40 7.73 1w1fA4 ASP 26 HA 0.24 0.19 0.47 -0.75 4.63 4.78 1w1fA4 ASP 26 HB2 0.31 -0.18 0.11 -0.04 2.71 2.91 1w1fA4 ASP 26 HB3 0.37 0.07 -0.09 -0.04 2.70 3.01 1w1fA4 LEU 27 H 0.14 0.12 -0.09 -0.55 8.37 7.99 1w1fA4 LEU 27 HA 0.12 0.11 0.37 -0.75 4.35 4.19 1w1fA4 LEU 27 HB2 0.12 0.06 -0.58 -0.04 1.64 1.19 1w1fA4 LEU 27 HB3 0.13 0.03 -0.08 -0.04 1.64 1.68 1w1fA4 LEU 27 HG 0.11 0.04 -0.28 -0.04 1.64 1.48 1w1fA4 LEU 27 HD13 0.29 -0.04 -0.76 -0.04 0.93 0.38 1w1fA4 LEU 27 HD23 0.12 0.08 -0.06 -0.04 0.89 0.99 1w1fA4 SER 28 H 0.12 0.13 0.11 -0.55 8.46 8.27 1w1fA4 SER 28 HA 0.07 0.11 0.52 -0.75 4.49 4.44 1w1fA4 SER 28 HB2 0.01 0.12 0.32 -0.04 3.95 4.36 1w1fA4 SER 28 HB3 0.07 -0.01 0.20 -0.04 3.93 4.16 1w1fA4 PHE 29 H -0.58 0.32 0.33 -0.55 8.34 7.85 1w1fA4 PHE 29 HA 0.05 0.11 0.79 -0.75 4.62 4.82 1w1fA4 PHE 29 HB2 0.03 0.00 -0.13 -0.04 3.15 3.02 1w1fA4 PHE 29 HB3 0.01 0.04 -0.24 -0.04 3.06 2.83 1w1fA4 PHE 29 HD2 0.00 0.06 -0.36 -0.04 7.28 6.94 1w1fA4 PHE 29 HE2 -0.21 0.13 -0.05 -0.04 7.38 7.21 1w1fA4 PHE 29 HZ -0.36 -0.06 -0.03 -0.04 7.32 6.83 1w1fA4 LYS 30 H 0.17 0.14 0.13 -0.55 8.42 8.31 1w1fA4 LYS 30 HA 0.08 0.04 0.95 -0.75 4.32 4.63 1w1fA4 LYS 30 HB2 0.07 -0.05 0.11 -0.04 1.87 1.95 1w1fA4 LYS 30 HB3 0.05 0.18 -0.02 -0.04 1.79 1.97 1w1fA4 LYS 30 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1w1fA4 LYS 30 HG3 0.03 -0.00 -0.08 -0.04 1.46 1.36 1w1fA4 LYS 30 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1w1fA4 LYS 30 HD3 0.03 0.06 0.00 -0.04 1.68 1.73 1w1fA4 LYS 30 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1w1fA4 LYS 30 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1w1fA4 LYS 31 H 0.10 0.07 -0.02 -0.55 8.42 8.01 1w1fA4 LYS 31 HA 0.07 0.09 -0.18 -0.75 4.32 3.55 1w1fA4 LYS 31 HB2 -0.05 0.10 -0.06 -0.04 1.87 1.82 1w1fA4 LYS 31 HB3 0.01 0.01 -0.11 -0.04 1.79 1.65 1w1fA4 LYS 31 HG2 0.03 0.02 0.04 -0.04 1.46 1.51 1w1fA4 LYS 31 HG3 0.03 -0.15 -0.01 -0.04 1.46 1.30 1w1fA4 LYS 31 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 1w1fA4 LYS 31 HD3 -0.01 0.05 -0.32 -0.04 1.68 1.35 1w1fA4 LYS 31 HE2 -0.05 0.08 -0.00 -0.04 2.99 2.98 1w1fA4 LYS 31 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1w1fA4 GLY 32 H -0.01 0.57 0.21 -0.55 8.43 8.66 1w1fA4 GLY 32 HA2 0.00 0.06 0.49 -0.51 4.01 4.06 1w1fA4 GLY 32 HA3 -0.01 -0.03 0.37 -0.51 4.01 3.84 1w1fA4 GLU 33 H 0.06 0.50 -0.66 -0.55 8.60 7.95 1w1fA4 GLU 33 HA 0.03 0.06 0.66 -0.75 4.29 4.29 1w1fA4 GLU 33 HB2 0.09 0.21 0.20 -0.04 2.09 2.55 1w1fA4 GLU 33 HB3 0.12 -0.13 0.03 -0.04 1.99 1.98 1w1fA4 GLU 33 HG2 0.08 -0.05 0.12 -0.04 2.34 2.45 1w1fA4 GLU 33 HG3 0.05 -0.06 0.23 -0.04 2.34 2.52 1w1fA4 LYS 34 H 0.02 0.10 0.27 -0.55 8.42 8.26 1w1fA4 LYS 34 HA -0.01 0.12 1.08 -0.75 4.32 4.76 1w1fA4 LYS 34 HB2 0.01 -0.08 0.18 -0.04 1.87 1.94 1w1fA4 LYS 34 HB3 -0.00 0.08 0.05 -0.04 1.79 1.87 1w1fA4 LYS 34 HG2 -0.00 0.02 -0.04 -0.04 1.46 1.40 1w1fA4 LYS 34 HG3 0.00 0.03 -0.22 -0.04 1.46 1.23 1w1fA4 LYS 34 HD2 0.00 -0.01 0.01 -0.04 1.69 1.66 1w1fA4 LYS 34 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1w1fA4 LYS 34 HE2 0.01 0.12 0.08 -0.04 2.99 3.15 1w1fA4 LYS 34 HE3 0.01 -0.09 0.09 -0.04 2.99 2.96 1w1fA4 MET 35 H -0.03 1.12 0.53 -0.55 8.47 9.54 1w1fA4 MET 35 HA -0.00 0.32 1.00 -0.75 4.52 5.08 1w1fA4 MET 35 HB2 -0.16 -0.04 -0.15 -0.04 2.15 1.75 1w1fA4 MET 35 HB3 -0.09 -0.05 -0.16 -0.04 2.03 1.70 1w1fA4 MET 35 HG2 -0.00 0.08 -0.37 -0.04 2.63 2.30 1w1fA4 MET 35 HG3 -0.00 -0.02 -0.33 -0.04 2.56 2.16 1w1fA4 MET 35 HE3 -0.95 -0.01 -0.27 -0.04 2.10 0.83 1w1fA4 LYS 36 H 0.02 0.32 0.35 -0.55 8.42 8.56 1w1fA4 LYS 36 HA 0.02 0.25 1.15 -0.75 4.32 4.99 1w1fA4 LYS 36 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.78 1w1fA4 LYS 36 HB3 0.03 -0.05 0.02 -0.04 1.79 1.75 1w1fA4 LYS 36 HG2 0.01 -0.05 -0.20 -0.04 1.46 1.18 1w1fA4 LYS 36 HG3 0.01 0.18 -0.19 -0.04 1.46 1.41 1w1fA4 LYS 36 HD2 0.00 0.04 -0.20 -0.04 1.69 1.50 1w1fA4 LYS 36 HD3 0.01 -0.02 -0.11 -0.04 1.68 1.52 1w1fA4 LYS 36 HE2 0.02 -0.03 -0.13 -0.04 2.99 2.81 1w1fA4 LYS 36 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.80 1w1fA4 VAL 37 H 0.04 0.64 0.20 -0.55 8.24 8.58 1w1fA4 VAL 37 HA 0.13 0.21 0.86 -0.75 4.13 4.58 1w1fA4 VAL 37 HB 0.43 -0.02 -0.20 -0.04 2.12 2.29 1w1fA4 VAL 37 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 1w1fA4 VAL 37 HG23 0.04 -0.02 -0.35 -0.04 0.95 0.59 1w1fA4 LEU 38 H 0.11 0.53 0.32 -0.55 8.37 8.78 1w1fA4 LEU 38 HA 0.02 0.05 0.66 -0.75 4.35 4.34 1w1fA4 LEU 38 HB2 0.08 0.02 0.03 -0.04 1.64 1.74 1w1fA4 LEU 38 HB3 0.04 -0.03 0.09 -0.04 1.64 1.70 1w1fA4 LEU 38 HG 0.06 -0.07 -0.06 -0.04 1.64 1.53 1w1fA4 LEU 38 HD13 0.11 0.00 0.06 -0.04 0.93 1.06 1w1fA4 LEU 38 HD23 0.05 0.00 -0.05 -0.04 0.89 0.85 1w1fA4 GLU 39 H 0.14 0.18 0.13 -0.55 8.60 8.51 1w1fA4 GLU 39 HA -0.00 0.18 0.79 -0.75 4.29 4.50 1w1fA4 GLU 39 HB2 0.17 -0.05 -0.02 -0.04 2.09 2.15 1w1fA4 GLU 39 HB3 0.10 0.03 -0.07 -0.04 1.99 2.00 1w1fA4 GLU 39 HG2 -0.00 0.00 0.01 -0.04 2.34 2.31 1w1fA4 GLU 39 HG3 -0.01 0.07 0.17 -0.04 2.34 2.54 1w1fA4 GLU 40 H -0.09 0.24 0.14 -0.55 8.60 8.34 1w1fA4 GLU 40 HA 0.20 0.10 0.89 -0.75 4.29 4.73 1w1fA4 GLU 40 HB2 -0.70 0.06 -0.09 -0.04 2.09 1.32 1w1fA4 GLU 40 HB3 -0.30 0.06 0.05 -0.04 1.99 1.76 1w1fA4 GLU 40 HG2 -0.07 -0.20 -0.09 -0.04 2.34 1.94 1w1fA4 GLU 40 HG3 -2.09 0.08 -0.10 -0.04 2.34 0.19 1w1fA4 HIS 41 H 0.66 0.17 -0.16 -0.55 8.41 8.53 1w1fA4 HIS 41 HA 0.16 0.25 0.86 -0.75 4.63 5.14 1w1fA4 HIS 41 HB2 0.33 0.06 0.28 -0.04 3.26 3.89 1w1fA4 HIS 41 HB3 0.27 0.00 0.19 -0.04 3.20 3.61 1w1fA4 HIS 41 HD2 0.26 -0.01 -0.01 -0.04 6.97 7.17 1w1fA4 HIS 41 HE1 0.44 -0.04 -0.12 -0.04 7.75 7.99 1w1fA4 GLY 42 H 0.10 0.14 -0.36 -0.55 8.43 7.76 1w1fA4 GLY 42 HA2 0.12 0.10 0.33 -0.51 4.01 4.05 1w1fA4 GLY 42 HA3 0.10 0.03 0.25 -0.51 4.01 3.88 1w1fA4 GLU 43 H 0.48 -0.09 -0.46 -0.55 8.60 7.98 1w1fA4 GLU 43 HA 0.20 0.02 0.32 -0.75 4.29 4.07 1w1fA4 GLU 43 HB2 0.26 0.19 -0.42 -0.04 2.09 2.08 1w1fA4 GLU 43 HB3 0.40 -0.08 -0.06 -0.04 1.99 2.22 1w1fA4 GLU 43 HG2 0.15 -0.13 0.17 -0.04 2.34 2.49 1w1fA4 GLU 43 HG3 0.16 0.20 0.29 -0.04 2.34 2.94 1w1fA4 TRP 44 H 0.39 0.31 -0.10 -0.55 7.97 8.02 1w1fA4 TRP 44 HA -0.64 0.22 0.98 -0.75 4.62 4.42 1w1fA4 TRP 44 HB2 -0.08 0.02 0.05 -0.04 3.23 3.17 1w1fA4 TRP 44 HB3 -1.04 0.02 -0.08 -0.04 3.23 2.10 1w1fA4 TRP 44 HD1 -0.05 -0.04 -0.34 -0.04 7.22 6.75 1w1fA4 TRP 44 HE1 -0.07 0.02 -0.05 -0.04 10.20 10.06 1w1fA4 TRP 44 HE3 -0.33 -0.01 -0.34 -0.04 7.59 6.86 1w1fA4 TRP 44 HZ2 -0.11 0.02 -0.03 -0.04 7.44 7.27 1w1fA4 TRP 44 HZ3 -0.18 0.14 -0.28 -0.04 7.13 6.77 1w1fA4 TRP 44 HH2 -0.17 0.01 -0.05 -0.04 7.19 6.94 1w1fA4 TRP 45 H -1.11 0.52 0.22 -0.55 7.97 7.06 1w1fA4 TRP 45 HA -0.00 0.19 1.03 -0.75 4.62 5.08 1w1fA4 TRP 45 HB2 -0.13 -0.00 -0.13 -0.04 3.23 2.93 1w1fA4 TRP 45 HB3 -0.00 0.25 0.20 -0.04 3.23 3.64 1w1fA4 TRP 45 HD1 -0.04 -0.31 -0.75 -0.04 7.22 6.07 1w1fA4 TRP 45 HE1 -0.10 -0.04 -0.26 -0.04 10.20 9.77 1w1fA4 TRP 45 HE3 -0.14 -0.01 -0.21 -0.04 7.59 7.19 1w1fA4 TRP 45 HZ2 -0.11 0.06 -0.03 -0.04 7.44 7.33 1w1fA4 TRP 45 HZ3 -0.13 -0.01 -0.23 -0.04 7.13 6.72 1w1fA4 TRP 45 HH2 -0.11 0.04 -0.11 -0.04 7.19 6.98 1w1fA4 LYS 46 H 0.37 0.46 0.28 -0.55 8.42 8.97 1w1fA4 LYS 46 HA 0.29 0.22 0.93 -0.75 4.32 5.01 1w1fA4 LYS 46 HB2 0.62 -0.02 -0.01 -0.04 1.87 2.43 1w1fA4 LYS 46 HB3 0.29 -0.05 0.14 -0.04 1.79 2.13 1w1fA4 LYS 46 HG2 0.19 0.03 -0.15 -0.04 1.46 1.49 1w1fA4 LYS 46 HG3 0.30 0.07 -0.48 -0.04 1.46 1.31 1w1fA4 LYS 46 HD2 0.25 -0.08 -0.16 -0.04 1.69 1.65 1w1fA4 LYS 46 HD3 0.18 -0.01 -0.10 -0.04 1.68 1.71 1w1fA4 LYS 46 HE2 0.10 0.02 -0.10 -0.04 2.99 2.96 1w1fA4 LYS 46 HE3 0.06 0.06 -0.06 -0.04 2.99 3.01 1w1fA4 ALA 47 H 0.09 0.49 0.28 -0.55 8.40 8.71 1w1fA4 ALA 47 HA 0.09 0.27 1.23 -0.75 4.34 5.18 1w1fA4 ALA 47 HB3 0.00 -0.05 -0.25 -0.04 1.41 1.07 1w1fA4 LYS 48 H 0.04 0.19 0.38 -0.55 8.42 8.47 1w1fA4 LYS 48 HA 0.06 0.40 1.06 -0.75 4.32 5.09 1w1fA4 LYS 48 HB2 0.06 0.01 -0.19 -0.04 1.87 1.70 1w1fA4 LYS 48 HB3 0.04 -0.09 -0.00 -0.04 1.79 1.70 1w1fA4 LYS 48 HG2 0.04 -0.05 -0.44 -0.04 1.46 0.97 1w1fA4 LYS 48 HG3 0.05 0.11 -0.63 -0.04 1.46 0.95 1w1fA4 LYS 48 HD2 0.03 -0.10 -0.11 -0.04 1.69 1.48 1w1fA4 LYS 48 HD3 0.03 0.02 -0.02 -0.04 1.68 1.68 1w1fA4 LYS 48 HE2 0.05 -0.03 -0.27 -0.04 2.99 2.70 1w1fA4 LYS 48 HE3 0.04 -0.11 -0.10 -0.04 2.99 2.78 1w1fA4 SER 49 H 0.06 0.69 0.20 -0.55 8.46 8.87 1w1fA4 SER 49 HA 0.05 0.25 0.86 -0.75 4.49 4.90 1w1fA4 SER 49 HB2 0.06 -0.48 0.20 -0.04 3.95 3.69 1w1fA4 SER 49 HB3 0.09 0.11 0.18 -0.04 3.93 4.27 1w1fA4 LEU 50 H 0.03 0.50 0.35 -0.55 8.37 8.70 1w1fA4 LEU 50 HA 0.02 0.13 0.43 -0.75 4.35 4.18 1w1fA4 LEU 50 HB2 0.02 -0.04 0.15 -0.04 1.64 1.73 1w1fA4 LEU 50 HB3 0.02 0.04 0.08 -0.04 1.64 1.74 1w1fA4 LEU 50 HG 0.02 0.00 -0.01 -0.04 1.64 1.60 1w1fA4 LEU 50 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 1w1fA4 LEU 50 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1w1fA4 LEU 51 H 0.04 -0.02 -0.13 -0.55 8.37 7.71 1w1fA4 LEU 51 HA 0.02 0.20 0.64 -0.75 4.35 4.46 1w1fA4 LEU 51 HB2 0.03 0.01 0.11 -0.04 1.64 1.74 1w1fA4 LEU 51 HB3 0.04 -0.09 0.13 -0.04 1.64 1.69 1w1fA4 LEU 51 HG 0.03 0.04 -0.21 -0.04 1.64 1.46 1w1fA4 LEU 51 HD13 0.02 0.02 0.06 -0.04 0.93 0.99 1w1fA4 LEU 51 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 1w1fA4 THR 52 H 0.04 -0.09 -0.03 -0.55 8.28 7.66 1w1fA4 THR 52 HA 0.03 0.23 0.75 -0.75 4.39 4.65 1w1fA4 THR 52 HB 0.04 0.07 0.14 -0.04 4.32 4.53 1w1fA4 THR 52 HG23 0.05 0.00 0.03 -0.04 1.22 1.26 1w1fA4 LYS 53 H 0.04 0.22 -0.10 -0.55 8.42 8.02 1w1fA4 LYS 53 HA 0.03 0.10 0.32 -0.75 4.32 4.02 1w1fA4 LYS 53 HB2 0.03 0.21 -0.07 -0.04 1.87 1.99 1w1fA4 LYS 53 HB3 0.03 -0.08 0.14 -0.04 1.79 1.83 1w1fA4 LYS 53 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.35 1w1fA4 LYS 53 HG3 0.03 0.01 -0.42 -0.04 1.46 1.04 1w1fA4 LYS 53 HD2 0.02 0.06 -0.24 -0.04 1.69 1.49 1w1fA4 LYS 53 HD3 0.02 -0.04 -0.10 -0.04 1.68 1.52 1w1fA4 LYS 53 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.91 1w1fA4 LYS 53 HE3 0.02 0.05 -0.03 -0.04 2.99 2.99 1w1fA4 LYS 54 H 0.05 -0.17 -0.67 -0.55 8.42 7.08 1w1fA4 LYS 54 HA 0.05 0.16 0.62 -0.75 4.32 4.39 1w1fA4 LYS 54 HB2 0.05 -0.00 0.05 -0.04 1.87 1.93 1w1fA4 LYS 54 HB3 0.07 -0.05 -0.04 -0.04 1.79 1.72 1w1fA4 LYS 54 HG2 0.05 -0.01 0.04 -0.04 1.46 1.49 1w1fA4 LYS 54 HG3 0.05 0.02 0.13 -0.04 1.46 1.62 1w1fA4 LYS 54 HD2 0.03 -0.00 0.05 -0.04 1.69 1.73 1w1fA4 LYS 54 HD3 0.04 0.07 0.02 -0.04 1.68 1.76 1w1fA4 LYS 54 HE2 0.03 0.17 0.03 -0.04 2.99 3.18 1w1fA4 LYS 54 HE3 0.04 -0.07 0.04 -0.04 2.99 2.95 1w1fA4 GLU 55 H 0.06 0.19 0.23 -0.55 8.60 8.53 1w1fA4 GLU 55 HA 0.08 0.30 1.27 -0.75 4.29 5.19 1w1fA4 GLU 55 HB2 0.09 0.03 0.00 -0.04 2.09 2.17 1w1fA4 GLU 55 HB3 0.06 -0.01 -0.06 -0.04 1.99 1.93 1w1fA4 GLU 55 HG2 0.06 -0.04 0.16 -0.04 2.34 2.48 1w1fA4 GLU 55 HG3 0.07 0.01 -0.09 -0.04 2.34 2.29 1w1fA4 GLY 56 H 0.12 0.60 0.35 -0.55 8.43 8.95 1w1fA4 GLY 56 HA2 0.14 0.05 0.38 -0.51 4.01 4.07 1w1fA4 GLY 56 HA3 0.14 0.10 0.58 -0.51 4.01 4.32 1w1fA4 PHE 57 H 0.29 0.39 -0.00 -0.55 8.34 8.46 1w1fA4 PHE 57 HA 0.10 0.16 0.58 -0.75 4.62 4.71 1w1fA4 PHE 57 HB2 0.09 -0.06 -0.04 -0.04 3.15 3.10 1w1fA4 PHE 57 HB3 0.37 -0.02 -0.13 -0.04 3.06 3.24 1w1fA4 PHE 57 HD2 0.00 -0.05 -0.21 -0.04 7.28 6.98 1w1fA4 PHE 57 HE2 -0.13 -0.02 -0.13 -0.04 7.38 7.06 1w1fA4 PHE 57 HZ -1.98 0.02 -0.06 -0.04 7.32 5.25 1w1fA4 ILE 58 H -0.32 1.06 0.52 -0.55 8.25 8.96 1w1fA4 ILE 58 HA -0.46 0.20 0.91 -0.75 4.18 4.08 1w1fA4 ILE 58 HB -0.69 0.02 -0.03 -0.04 1.89 1.15 1w1fA4 ILE 58 HG12 -0.18 -0.07 -0.05 -0.04 1.49 1.15 1w1fA4 ILE 58 HG13 -0.67 -0.10 0.04 -0.04 1.21 0.43 1w1fA4 ILE 58 HG23 -0.22 0.01 -0.25 -0.04 0.93 0.43 1w1fA4 ILE 58 HD13 -0.32 -0.01 -0.24 -0.04 0.88 0.27 1w1fA4 PRO 59 HA -2.72 0.16 0.55 -0.51 4.44 1.93 1w1fA4 PRO 59 HB2 -0.50 -0.07 0.04 -0.04 2.28 1.72 1w1fA4 PRO 59 HB3 -1.39 0.10 0.10 -0.04 2.02 0.79 1w1fA4 PRO 59 HG2 -0.34 -0.12 0.10 -0.04 2.03 1.63 1w1fA4 PRO 59 HG3 -1.08 0.13 0.06 -0.04 2.03 1.09 1w1fA4 PRO 59 HD2 -0.61 0.10 0.21 -0.04 3.68 3.34 1w1fA4 PRO 59 HD3 -1.05 0.21 0.17 -0.04 3.65 2.94 1w1fA4 SER 60 H -0.93 0.41 0.26 -0.55 8.46 7.65 1w1fA4 SER 60 HA -1.23 0.12 0.61 -0.75 4.49 3.24 1w1fA4 SER 60 HB2 0.37 -0.01 0.17 -0.04 3.95 4.43 1w1fA4 SER 60 HB3 -0.24 -0.05 0.03 -0.04 3.93 3.63 1w1fA4 ASN 61 H -0.32 -0.04 -0.75 -0.55 8.53 6.88 1w1fA4 ASN 61 HA -0.07 0.24 0.74 -0.75 4.76 4.91 1w1fA4 ASN 61 HB2 -0.07 0.03 -0.17 -0.04 2.88 2.64 1w1fA4 ASN 61 HB3 -0.03 -0.04 -0.07 -0.04 2.79 2.61 1w1fA4 ASN 61 HD21 -0.34 -0.02 -0.10 -0.04 7.03 6.53 1w1fA4 ASN 61 HD22 -0.23 0.01 0.02 -0.04 7.74 7.49 1w1fA4 TYR 62 H -0.06 0.04 0.00 -0.55 8.29 7.72 1w1fA4 TYR 62 HA 0.15 0.23 0.81 -0.75 4.56 4.99 1w1fA4 TYR 62 HB2 -0.09 -0.00 0.10 -0.04 3.06 3.03 1w1fA4 TYR 62 HB3 0.42 0.06 0.00 -0.04 2.98 3.42 1w1fA4 TYR 62 HD2 0.08 -0.06 -0.13 -0.04 7.15 6.99 1w1fA4 TYR 62 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 1w1fA4 VAL 63 H -0.17 0.08 -0.00 -0.55 8.24 7.60 1w1fA4 VAL 63 HA -0.06 -0.09 1.05 -0.75 4.13 4.27 1w1fA4 VAL 63 HB -0.20 0.04 -0.37 -0.04 2.12 1.56 1w1fA4 VAL 63 HG13 -0.71 -0.03 -0.32 -0.04 0.97 -0.14 1w1fA4 VAL 63 HG23 -0.28 0.02 -0.28 -0.04 0.95 0.36 1w1fA4 ALA 64 H -0.05 0.79 0.26 -0.55 8.40 8.85 1w1fA4 ALA 64 HA 0.02 0.19 0.83 -0.75 4.34 4.63 1w1fA4 ALA 64 HB3 -0.02 0.02 0.01 -0.04 1.41 1.39 1w1fA4 LYS 65 H 0.06 0.22 0.05 -0.55 8.42 8.19 1w1fA4 LYS 65 HA 0.04 0.19 0.82 -0.75 4.32 4.62 1w1fA4 LYS 65 HB2 0.02 -0.02 0.19 -0.04 1.87 2.01 1w1fA4 LYS 65 HB3 0.00 0.06 -0.04 -0.04 1.79 1.77 1w1fA4 LYS 65 HG2 0.24 -0.00 -0.14 -0.04 1.46 1.52 1w1fA4 LYS 65 HG3 0.21 -0.09 -0.22 -0.04 1.46 1.32 1w1fA4 LYS 65 HD2 0.28 0.09 -0.01 -0.04 1.69 2.00 1w1fA4 LYS 65 HD3 0.08 -0.02 0.06 -0.04 1.68 1.76 1w1fA4 LYS 65 HE2 -0.18 -0.03 -0.06 -0.04 2.99 2.68 1w1fA4 LYS 65 HE3 0.09 0.02 -0.02 -0.04 2.99 3.03 1w1fA4 LEU 66 H 0.00 0.27 0.10 -0.55 8.37 8.19 1w1fA4 LEU 66 HA -0.01 -0.02 0.42 -0.75 4.35 4.00 1w1fA4 LEU 66 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.69 1w1fA4 LEU 66 HB3 -0.01 0.06 0.22 -0.04 1.64 1.88 1w1fA4 LEU 66 HG -0.01 -0.05 -0.07 -0.04 1.64 1.47 1w1fA4 LEU 66 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 1w1fA4 LEU 66 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1w1fA4 ASN 67 H -0.01 0.42 0.34 -0.55 8.53 8.74 1w1fA4 ASN 67 HA -0.02 0.21 0.84 -0.75 4.76 5.04 1w1fA4 ASN 67 HB2 -0.03 -0.03 -0.16 -0.04 2.88 2.61 1w1fA4 ASN 67 HB3 -0.03 -0.01 0.08 -0.04 2.79 2.79 1w1fA4 ASN 67 HD21 -0.02 0.16 0.04 -0.04 7.03 7.17 1w1fA4 ASN 67 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.70 1w1fA4 THR 68 H -0.01 0.01 -0.09 -0.55 8.28 7.65 1w1fA4 THR 68 HA -0.01 0.18 0.46 -0.75 4.39 4.26 1w1fA4 THR 68 HB -0.01 0.04 0.06 -0.04 4.32 4.37 1w1fA4 THR 68 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.18