============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 11 1.000 17.789 12.569 20.361 -99.200 -91.000 TYR 21 0.840 23.972 8.448 2.316 -99.200 -91.000 TYR 24 0.840 28.493 5.426 -2.620 -99.200 -91.000 TRP 26 1.040 34.395 -0.061 4.762 -99.200 -91.000 TRP6 26 1.020 36.397 -1.209 5.305 -99.200 -91.000 PHE 42 1.000 61.430 2.842 -5.212 -99.200 -91.000 PHE 45 1.000 62.803 -5.565 -4.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpsA6 ALA 1 HA 0.00 -0.04 0.15 -0.75 4.34 3.71 2cpsA6 ALA 1 HB3 0.01 -0.03 0.05 -0.04 1.41 1.40 2cpsA6 GLU 2 H 0.01 0.13 0.04 -0.55 8.60 8.23 2cpsA6 GLU 2 HA 0.00 -0.01 0.42 -0.75 4.29 3.95 2cpsA6 GLU 2 HB2 0.00 -0.06 0.01 -0.04 2.09 2.01 2cpsA6 GLU 2 HB3 0.00 0.28 0.24 -0.04 1.99 2.47 2cpsA6 GLU 2 HG2 0.00 -0.12 -0.47 -0.04 2.34 1.71 2cpsA6 GLU 2 HG3 0.01 -0.04 -0.06 -0.04 2.34 2.21 2cpsA6 GLY 3 H 0.01 0.12 0.11 -0.55 8.43 8.12 2cpsA6 GLY 3 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 2cpsA6 GLY 3 HA3 0.01 0.12 0.44 -0.51 4.01 4.07 2cpsA6 ASP 4 H 0.01 0.17 0.07 -0.55 8.40 8.10 2cpsA6 ASP 4 HA 0.01 0.21 0.80 -0.75 4.63 4.89 2cpsA6 ASP 4 HB2 0.01 -0.01 0.04 -0.04 2.71 2.70 2cpsA6 ASP 4 HB3 0.01 0.02 0.18 -0.04 2.70 2.87 2cpsA6 ASP 5 H 0.01 0.27 -0.54 -0.55 8.40 7.59 2cpsA6 ASP 5 HA 0.02 0.01 0.40 -0.75 4.63 4.31 2cpsA6 ASP 5 HB2 0.01 0.26 0.00 -0.04 2.71 2.94 2cpsA6 ASP 5 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 2cpsA6 PRO 6 HA 0.01 0.28 0.58 -0.51 4.44 4.80 2cpsA6 PRO 6 HB2 0.01 -0.04 0.12 -0.04 2.28 2.33 2cpsA6 PRO 6 HB3 0.01 0.15 0.13 -0.04 2.02 2.27 2cpsA6 PRO 6 HG2 0.02 -0.27 0.04 -0.04 2.03 1.78 2cpsA6 PRO 6 HG3 0.01 0.18 0.05 -0.04 2.03 2.23 2cpsA6 PRO 6 HD2 0.02 -0.02 0.10 -0.04 3.68 3.74 2cpsA6 PRO 6 HD3 0.02 0.22 0.03 -0.04 3.65 3.87 2cpsA6 ALA 7 H 0.03 0.11 -0.30 -0.55 8.40 7.69 2cpsA6 ALA 7 HA 0.05 0.06 0.33 -0.75 4.34 4.03 2cpsA6 ALA 7 HB3 0.03 0.06 0.02 -0.04 1.41 1.47 2cpsA6 LYS 8 H 0.03 0.52 -0.60 -0.55 8.42 7.82 2cpsA6 LYS 8 HA 0.05 0.12 0.43 -0.75 4.32 4.17 2cpsA6 LYS 8 HB2 0.01 0.05 0.05 -0.04 1.87 1.93 2cpsA6 LYS 8 HB3 0.00 0.12 0.10 -0.04 1.79 1.97 2cpsA6 LYS 8 HG2 0.02 -0.06 -0.01 -0.04 1.46 1.37 2cpsA6 LYS 8 HG3 0.03 0.02 -0.27 -0.04 1.46 1.20 2cpsA6 LYS 8 HD2 0.00 0.06 0.01 -0.04 1.69 1.72 2cpsA6 LYS 8 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 2cpsA6 LYS 8 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2cpsA6 LYS 8 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 2cpsA6 ALA 9 H 0.04 0.08 -0.25 -0.55 8.40 7.72 2cpsA6 ALA 9 HA 0.04 0.14 0.36 -0.75 4.34 4.12 2cpsA6 ALA 9 HB3 0.03 0.03 -0.00 -0.04 1.41 1.42 2cpsA6 ALA 10 H 0.06 0.03 -0.58 -0.55 8.40 7.36 2cpsA6 ALA 10 HA 0.03 0.12 0.45 -0.75 4.34 4.18 2cpsA6 ALA 10 HB3 0.04 0.06 0.08 -0.04 1.41 1.55 2cpsA6 PHE 11 H 0.19 0.45 -0.05 -0.55 8.34 8.38 2cpsA6 PHE 11 HA 0.01 0.07 0.42 -0.75 4.62 4.36 2cpsA6 PHE 11 HB2 0.00 0.06 0.16 -0.04 3.15 3.33 2cpsA6 PHE 11 HB3 0.00 0.07 0.04 -0.04 3.06 3.13 2cpsA6 PHE 11 HD2 0.00 -0.00 -0.03 -0.04 7.28 7.21 2cpsA6 PHE 11 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 2cpsA6 PHE 11 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 2cpsA6 ASN 12 H 0.14 0.38 -0.40 -0.55 8.53 8.10 2cpsA6 ASN 12 HA 0.11 0.07 0.58 -0.75 4.76 4.77 2cpsA6 ASN 12 HB2 0.08 0.20 0.11 -0.04 2.88 3.23 2cpsA6 ASN 12 HB3 0.05 0.03 -0.05 -0.04 2.79 2.77 2cpsA6 ASN 12 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.99 2cpsA6 ASN 12 HD22 0.03 0.01 -0.02 -0.04 7.74 7.71 2cpsA6 SER 13 H 0.04 0.28 -0.41 -0.55 8.46 7.82 2cpsA6 SER 13 HA 0.02 0.02 0.35 -0.75 4.49 4.13 2cpsA6 SER 13 HB2 0.02 0.15 0.27 -0.04 3.95 4.34 2cpsA6 SER 13 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 2cpsA6 LEU 14 H -0.02 0.25 -0.59 -0.55 8.37 7.45 2cpsA6 LEU 14 HA -0.03 0.09 0.49 -0.75 4.35 4.14 2cpsA6 LEU 14 HB2 -0.11 0.06 0.03 -0.04 1.64 1.58 2cpsA6 LEU 14 HB3 -0.10 -0.03 0.05 -0.04 1.64 1.53 2cpsA6 LEU 14 HG -0.15 0.14 0.10 -0.04 1.64 1.69 2cpsA6 LEU 14 HD13 -0.41 -0.02 0.03 -0.04 0.93 0.49 2cpsA6 LEU 14 HD23 -0.08 -0.04 -0.09 -0.04 0.89 0.64 2cpsA6 GLN 15 H 0.01 0.21 -0.16 -0.55 8.47 7.98 2cpsA6 GLN 15 HA 0.02 0.10 0.56 -0.75 4.36 4.28 2cpsA6 GLN 15 HB2 0.05 0.01 0.11 -0.04 2.15 2.27 2cpsA6 GLN 15 HB3 0.05 0.07 0.14 -0.04 2.02 2.24 2cpsA6 GLN 15 HG2 0.03 -0.01 0.01 -0.04 2.40 2.38 2cpsA6 GLN 15 HG3 0.02 -0.01 -0.10 -0.04 2.39 2.25 2cpsA6 GLN 15 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.95 2cpsA6 GLN 15 HE22 0.00 -0.01 0.04 -0.04 7.69 7.69 2cpsA6 ALA 16 H 0.02 0.56 -0.16 -0.55 8.40 8.28 2cpsA6 ALA 16 HA 0.03 0.08 0.58 -0.75 4.34 4.28 2cpsA6 ALA 16 HB3 0.03 0.06 0.08 -0.04 1.41 1.53 2cpsA6 SER 17 H 0.03 0.23 -0.98 -0.55 8.46 7.20 2cpsA6 SER 17 HA 0.04 0.12 0.68 -0.75 4.49 4.57 2cpsA6 SER 17 HB2 0.01 0.31 0.15 -0.04 3.95 4.39 2cpsA6 SER 17 HB3 0.02 0.11 0.12 -0.04 3.93 4.13 2cpsA6 ALA 18 H 0.06 0.22 -0.73 -0.55 8.40 7.40 2cpsA6 ALA 18 HA 0.11 0.17 0.80 -0.75 4.34 4.66 2cpsA6 ALA 18 HB3 0.15 0.04 0.13 -0.04 1.41 1.70 2cpsA6 THR 19 H 0.08 0.45 -0.29 -0.55 8.28 7.97 2cpsA6 THR 19 HA 0.11 0.09 0.48 -0.75 4.39 4.33 2cpsA6 THR 19 HB 0.11 -0.02 0.11 -0.04 4.32 4.48 2cpsA6 THR 19 HG23 0.08 0.03 -0.02 -0.04 1.22 1.26 2cpsA6 GLU 20 H 0.09 0.13 -0.48 -0.55 8.60 7.80 2cpsA6 GLU 20 HA -0.02 0.12 0.50 -0.75 4.29 4.13 2cpsA6 GLU 20 HB2 -0.00 0.01 0.08 -0.04 2.09 2.13 2cpsA6 GLU 20 HB3 -0.17 0.06 -0.05 -0.04 1.99 1.80 2cpsA6 GLU 20 HG2 -0.07 0.04 0.04 -0.04 2.34 2.31 2cpsA6 GLU 20 HG3 -0.12 0.00 0.11 -0.04 2.34 2.29 2cpsA6 TYR 21 H 0.22 0.27 -0.40 -0.55 8.29 7.83 2cpsA6 TYR 21 HA 0.24 0.20 0.81 -0.75 4.56 5.06 2cpsA6 TYR 21 HB2 0.07 0.16 0.11 -0.04 3.06 3.37 2cpsA6 TYR 21 HB3 0.08 0.01 0.03 -0.04 2.98 3.06 2cpsA6 TYR 21 HD2 0.06 -0.01 0.02 -0.04 7.15 7.18 2cpsA6 TYR 21 HE2 0.04 0.01 -0.00 -0.04 6.85 6.85 2cpsA6 ILE 22 H 0.19 0.13 -0.11 -0.55 8.25 7.91 2cpsA6 ILE 22 HA 0.14 0.17 0.65 -0.75 4.18 4.38 2cpsA6 ILE 22 HB 0.13 0.06 0.12 -0.04 1.89 2.16 2cpsA6 ILE 22 HG12 0.12 -0.03 -0.03 -0.04 1.49 1.52 2cpsA6 ILE 22 HG13 0.07 0.05 0.01 -0.04 1.21 1.30 2cpsA6 ILE 22 HG23 0.00 -0.00 0.01 -0.04 0.93 0.91 2cpsA6 ILE 22 HD13 0.04 0.01 -0.00 -0.04 0.88 0.88 2cpsA6 GLY 23 H 0.13 0.23 -0.30 -0.55 8.43 7.94 2cpsA6 GLY 23 HA2 0.39 0.06 0.42 -0.51 4.01 4.37 2cpsA6 GLY 23 HA3 0.07 0.14 0.26 -0.51 4.01 3.98 2cpsA6 TYR 24 H 0.17 0.23 -0.52 -0.55 8.29 7.62 2cpsA6 TYR 24 HA 0.06 0.06 0.33 -0.75 4.56 4.25 2cpsA6 TYR 24 HB2 0.06 0.17 0.04 -0.04 3.06 3.30 2cpsA6 TYR 24 HB3 0.04 0.00 -0.01 -0.04 2.98 2.98 2cpsA6 TYR 24 HD2 0.03 0.05 0.08 -0.04 7.15 7.27 2cpsA6 TYR 24 HE2 -0.05 0.01 0.04 -0.04 6.85 6.81 2cpsA6 ALA 25 H 0.16 0.39 -0.60 -0.55 8.40 7.80 2cpsA6 ALA 25 HA 0.07 0.08 0.64 -0.75 4.34 4.37 2cpsA6 ALA 25 HB3 -0.03 0.07 0.07 -0.04 1.41 1.48 2cpsA6 TRP 26 H 0.21 0.31 -0.11 -0.55 7.97 7.83 2cpsA6 TRP 26 HA 0.01 0.02 0.39 -0.75 4.62 4.29 2cpsA6 TRP 26 HB2 -0.01 0.13 0.29 -0.04 3.23 3.60 2cpsA6 TRP 26 HB3 -0.01 0.00 -0.01 -0.04 3.23 3.16 2cpsA6 TRP 26 HD1 -0.00 -0.03 -0.02 -0.04 7.22 7.12 2cpsA6 TRP 26 HE1 0.00 0.00 -0.01 -0.04 10.20 10.15 2cpsA6 TRP 26 HE3 0.00 -0.02 0.10 -0.04 7.59 7.62 2cpsA6 TRP 26 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.41 2cpsA6 TRP 26 HZ3 0.00 -0.00 -0.01 -0.04 7.13 7.08 2cpsA6 TRP 26 HH2 0.00 0.01 -0.01 -0.04 7.19 7.16 2cpsA6 ALA 27 H 0.19 0.30 -0.46 -0.55 8.40 7.89 2cpsA6 ALA 27 HA 0.13 0.09 0.49 -0.75 4.34 4.30 2cpsA6 ALA 27 HB3 0.08 0.05 0.04 -0.04 1.41 1.54 2cpsA6 MET 28 H 0.09 0.24 -0.09 -0.55 8.47 8.17 2cpsA6 MET 28 HA 0.05 0.06 0.46 -0.75 4.52 4.33 2cpsA6 MET 28 HB2 0.06 0.08 0.20 -0.04 2.15 2.45 2cpsA6 MET 28 HB3 0.02 0.07 0.12 -0.04 2.03 2.20 2cpsA6 MET 28 HG2 0.02 0.02 0.02 -0.04 2.63 2.65 2cpsA6 MET 28 HG3 0.01 -0.03 -0.02 -0.04 2.56 2.48 2cpsA6 MET 28 HE3 0.03 0.01 0.02 -0.04 2.10 2.12 2cpsA6 VAL 29 H 0.03 0.92 -0.09 -0.55 8.24 8.55 2cpsA6 VAL 29 HA -0.04 0.00 0.37 -0.75 4.13 3.71 2cpsA6 VAL 29 HB -0.06 0.12 0.10 -0.04 2.12 2.24 2cpsA6 VAL 29 HG13 -0.22 -0.02 -0.07 -0.04 0.97 0.63 2cpsA6 VAL 29 HG23 -0.24 -0.04 -0.07 -0.04 0.95 0.56 2cpsA6 VAL 30 H 0.11 0.35 -0.65 -0.55 8.24 7.50 2cpsA6 VAL 30 HA 0.10 0.02 0.50 -0.75 4.13 4.00 2cpsA6 VAL 30 HB 0.09 0.31 0.18 -0.04 2.12 2.65 2cpsA6 VAL 30 HG13 0.06 -0.03 0.01 -0.04 0.97 0.98 2cpsA6 VAL 30 HG23 0.20 -0.00 0.11 -0.04 0.95 1.22 2cpsA6 VAL 31 H 0.05 0.41 -0.24 -0.55 8.24 7.91 2cpsA6 VAL 31 HA 0.03 0.04 0.56 -0.75 4.13 4.01 2cpsA6 VAL 31 HB 0.03 0.18 0.17 -0.04 2.12 2.46 2cpsA6 VAL 31 HG13 0.02 -0.02 0.05 -0.04 0.97 0.97 2cpsA6 VAL 31 HG23 0.03 0.02 0.05 -0.04 0.95 1.00 2cpsA6 ILE 32 H 0.02 0.30 -0.43 -0.55 8.25 7.59 2cpsA6 ILE 32 HA 0.00 0.10 0.59 -0.75 4.18 4.12 2cpsA6 ILE 32 HB -0.01 0.17 0.12 -0.04 1.89 2.13 2cpsA6 ILE 32 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.37 2cpsA6 ILE 32 HG13 -0.00 0.26 -0.06 -0.04 1.21 1.37 2cpsA6 ILE 32 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2cpsA6 ILE 32 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 2cpsA6 VAL 33 H 0.03 0.30 -0.23 -0.55 8.24 7.79 2cpsA6 VAL 33 HA 0.02 0.08 0.51 -0.75 4.13 3.99 2cpsA6 VAL 33 HB 0.04 0.16 0.24 -0.04 2.12 2.52 2cpsA6 VAL 33 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.90 2cpsA6 VAL 33 HG23 0.04 0.05 0.08 -0.04 0.95 1.08 2cpsA6 GLY 34 H 0.03 0.39 -0.00 -0.55 8.43 8.31 2cpsA6 GLY 34 HA2 0.03 0.01 0.35 -0.51 4.01 3.88 2cpsA6 GLY 34 HA3 0.02 0.12 0.29 -0.51 4.01 3.93 2cpsA6 ALA 35 H 0.01 0.13 -1.06 -0.55 8.40 6.95 2cpsA6 ALA 35 HA 0.01 0.03 0.40 -0.75 4.34 4.02 2cpsA6 ALA 35 HB3 0.00 0.08 0.08 -0.04 1.41 1.53 2cpsA6 THR 36 H 0.02 0.78 -0.16 -0.55 8.28 8.36 2cpsA6 THR 36 HA 0.02 0.06 0.61 -0.75 4.39 4.32 2cpsA6 THR 36 HB 0.01 0.12 0.23 -0.04 4.32 4.64 2cpsA6 THR 36 HG23 0.03 0.03 0.01 -0.04 1.22 1.24 2cpsA6 ILE 37 H 0.03 0.35 0.01 -0.55 8.25 8.09 2cpsA6 ILE 37 HA 0.05 0.01 0.32 -0.75 4.18 3.80 2cpsA6 ILE 37 HB 0.03 0.14 0.09 -0.04 1.89 2.11 2cpsA6 ILE 37 HG12 0.03 -0.01 0.04 -0.04 1.49 1.52 2cpsA6 ILE 37 HG13 0.03 0.04 0.03 -0.04 1.21 1.27 2cpsA6 ILE 37 HG23 0.04 -0.00 -0.01 -0.04 0.93 0.93 2cpsA6 ILE 37 HD13 0.03 -0.00 -0.00 -0.04 0.88 0.87 2cpsA6 GLY 38 H 0.03 0.22 -0.91 -0.55 8.43 7.23 2cpsA6 GLY 38 HA2 0.05 0.07 0.53 -0.51 4.01 4.15 2cpsA6 GLY 38 HA3 0.02 0.10 0.28 -0.51 4.01 3.90 2cpsA6 ILE 39 H 0.02 0.44 0.12 -0.55 8.25 8.29 2cpsA6 ILE 39 HA 0.04 0.03 0.48 -0.75 4.18 3.98 2cpsA6 ILE 39 HB 0.02 0.07 0.16 -0.04 1.89 2.10 2cpsA6 ILE 39 HG12 -0.05 -0.03 0.08 -0.04 1.49 1.44 2cpsA6 ILE 39 HG13 -0.03 -0.08 0.12 -0.04 1.21 1.18 2cpsA6 ILE 39 HG23 0.01 -0.02 0.05 -0.04 0.93 0.94 2cpsA6 ILE 39 HD13 -0.01 -0.00 0.11 -0.04 0.88 0.93 2cpsA6 LYS 40 H 0.06 0.73 -0.26 -0.55 8.42 8.40 2cpsA6 LYS 40 HA 0.07 0.05 0.46 -0.75 4.32 4.15 2cpsA6 LYS 40 HB2 0.05 0.22 -0.11 -0.04 1.87 1.98 2cpsA6 LYS 40 HB3 0.06 0.02 -0.07 -0.04 1.79 1.76 2cpsA6 LYS 40 HG2 0.04 -0.01 -0.06 -0.04 1.46 1.38 2cpsA6 LYS 40 HG3 0.04 -0.02 0.03 -0.04 1.46 1.48 2cpsA6 LYS 40 HD2 0.03 0.00 -0.04 -0.04 1.69 1.65 2cpsA6 LYS 40 HD3 0.03 -0.00 -0.09 -0.04 1.68 1.58 2cpsA6 LYS 40 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2cpsA6 LYS 40 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 2cpsA6 LEU 41 H 0.11 0.39 -0.26 -0.55 8.37 8.07 2cpsA6 LEU 41 HA 0.17 0.01 0.43 -0.75 4.35 4.20 2cpsA6 LEU 41 HB2 0.14 0.24 0.29 -0.04 1.64 2.26 2cpsA6 LEU 41 HB3 0.21 -0.07 0.04 -0.04 1.64 1.78 2cpsA6 LEU 41 HG 0.11 0.05 0.15 -0.04 1.64 1.91 2cpsA6 LEU 41 HD13 0.09 -0.01 0.05 -0.04 0.93 1.02 2cpsA6 LEU 41 HD23 0.20 -0.03 0.06 -0.04 0.89 1.09 2cpsA6 PHE 42 H 0.26 0.37 -0.35 -0.55 8.34 8.08 2cpsA6 PHE 42 HA 0.10 0.01 0.41 -0.75 4.62 4.39 2cpsA6 PHE 42 HB2 0.03 0.11 0.15 -0.04 3.15 3.40 2cpsA6 PHE 42 HB3 0.04 0.10 0.05 -0.04 3.06 3.20 2cpsA6 PHE 42 HD2 0.01 0.02 -0.06 -0.04 7.28 7.20 2cpsA6 PHE 42 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.32 2cpsA6 PHE 42 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 2cpsA6 LYS 43 H 0.20 0.41 -0.22 -0.55 8.42 8.25 2cpsA6 LYS 43 HA 0.11 0.02 0.33 -0.75 4.32 4.04 2cpsA6 LYS 43 HB2 0.08 0.19 0.16 -0.04 1.87 2.26 2cpsA6 LYS 43 HB3 0.06 -0.03 -0.00 -0.04 1.79 1.77 2cpsA6 LYS 43 HG2 0.14 0.05 0.11 -0.04 1.46 1.72 2cpsA6 LYS 43 HG3 0.07 -0.03 0.06 -0.04 1.46 1.52 2cpsA6 LYS 43 HD2 0.05 -0.03 0.01 -0.04 1.69 1.69 2cpsA6 LYS 43 HD3 0.07 0.00 0.03 -0.04 1.68 1.74 2cpsA6 LYS 43 HE2 0.07 -0.02 -0.00 -0.04 2.99 2.99 2cpsA6 LYS 43 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.02 2cpsA6 LYS 44 H 0.08 0.31 -0.36 -0.55 8.42 7.89 2cpsA6 LYS 44 HA -0.03 0.10 0.56 -0.75 4.32 4.20 2cpsA6 LYS 44 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 2cpsA6 LYS 44 HB3 -0.09 0.04 0.11 -0.04 1.79 1.80 2cpsA6 LYS 44 HG2 -0.08 0.00 0.04 -0.04 1.46 1.38 2cpsA6 LYS 44 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.35 2cpsA6 LYS 44 HD2 -0.15 -0.02 -0.03 -0.04 1.69 1.45 2cpsA6 LYS 44 HD3 -0.18 -0.02 -0.02 -0.04 1.68 1.43 2cpsA6 LYS 44 HE2 -0.49 -0.02 -0.09 -0.04 2.99 2.35 2cpsA6 LYS 44 HE3 -0.52 0.06 -0.32 -0.04 2.99 2.17 2cpsA6 PHE 45 H 0.15 0.57 0.09 -0.55 8.34 8.60 2cpsA6 PHE 45 HA -0.07 0.03 0.44 -0.75 4.62 4.26 2cpsA6 PHE 45 HB2 -0.17 0.12 0.21 -0.04 3.15 3.28 2cpsA6 PHE 45 HB3 -0.19 -0.02 -0.01 -0.04 3.06 2.80 2cpsA6 PHE 45 HD2 -0.04 0.13 0.08 -0.04 7.28 7.40 2cpsA6 PHE 45 HE2 -0.01 -0.02 0.02 -0.04 7.38 7.33 2cpsA6 PHE 45 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 2cpsA6 THR 46 H -0.07 0.67 -0.18 -0.55 8.28 8.14 2cpsA6 THR 46 HA -0.10 0.05 0.58 -0.75 4.39 4.16 2cpsA6 THR 46 HB -0.10 -0.08 0.10 -0.04 4.32 4.20 2cpsA6 THR 46 HG23 -0.88 -0.02 0.01 -0.04 1.22 0.28 2cpsA6 SER 47 H -0.03 0.21 -0.70 -0.55 8.46 7.40 2cpsA6 SER 47 HA -0.01 -0.00 0.48 -0.75 4.49 4.21 2cpsA6 SER 47 HB2 -0.00 0.07 0.21 -0.04 3.95 4.19 2cpsA6 SER 47 HB3 -0.03 0.14 0.31 -0.04 3.93 4.31 2cpsA6 LYS 48 H -0.04 0.23 -0.38 -0.55 8.42 7.67 2cpsA6 LYS 48 HA -0.04 -0.04 0.34 -0.75 4.32 3.83 2cpsA6 LYS 48 HB2 -0.02 0.09 0.14 -0.04 1.87 2.03 2cpsA6 LYS 48 HB3 -0.02 0.13 0.00 -0.04 1.79 1.86 2cpsA6 LYS 48 HG2 -0.04 -0.04 0.07 -0.04 1.46 1.40 2cpsA6 LYS 48 HG3 -0.08 0.00 0.10 -0.04 1.46 1.44 2cpsA6 LYS 48 HD2 -0.05 -0.09 0.06 -0.04 1.69 1.57 2cpsA6 LYS 48 HD3 0.00 0.11 0.11 -0.04 1.68 1.86 2cpsA6 LYS 48 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 2cpsA6 LYS 48 HE3 -0.01 0.12 0.01 -0.04 2.99 3.07 2cpsA6 ALA 49 H -0.02 0.05 -0.26 -0.55 8.40 7.62 2cpsA6 ALA 49 HA -0.01 -0.05 0.27 -0.75 4.34 3.80 2cpsA6 ALA 49 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.39 2cpsA6 SER 50 H -0.00 0.05 0.05 -0.55 8.46 8.02 2cpsA6 SER 50 HA -0.00 0.08 0.20 -0.75 4.49 4.01 2cpsA6 SER 50 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 2cpsA6 SER 50 HB3 -0.00 0.01 0.07 -0.04 3.93 3.98