============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 6 1.040 4.417 9.522 53.904 -99.200 -91.000 TRP6 6 1.020 5.585 10.818 52.345 -99.200 -91.000 HIS 30 0.900 0.895 16.849 28.196 -99.200 -91.000 HIS 36 0.900 11.200 13.553 19.365 -99.200 -91.000 TRP 39 1.040 0.072 12.668 16.292 -99.200 -91.000 TRP6 39 1.020 -0.642 12.938 18.516 -99.200 -91.000 PHE 40 1.000 0.407 18.108 21.884 -99.200 -91.000 TYR 43 0.840 -6.007 19.496 19.743 -99.200 -91.000 TRP 44 1.040 -1.583 22.765 20.620 -99.200 -91.000 TRP6 44 1.020 0.552 23.032 21.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fkwA1 ASN 2 HA 0.00 -0.03 0.19 -0.75 4.76 4.17 2fkwA1 ASN 2 HB2 -0.01 -0.00 0.12 -0.04 2.88 2.95 2fkwA1 ASN 2 HB3 -0.00 0.03 0.07 -0.04 2.79 2.84 2fkwA1 ASN 2 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 2fkwA1 ASN 2 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 2fkwA1 GLN 3 H -0.02 0.28 0.09 -0.55 8.47 8.28 2fkwA1 GLN 3 HA -0.06 0.20 0.82 -0.75 4.36 4.56 2fkwA1 GLN 3 HB2 -0.07 0.02 0.13 -0.04 2.15 2.18 2fkwA1 GLN 3 HB3 -0.12 -0.03 0.20 -0.04 2.02 2.03 2fkwA1 GLN 3 HG2 -0.03 0.06 -0.03 -0.04 2.40 2.35 2fkwA1 GLN 3 HG3 -0.05 0.01 0.02 -0.04 2.39 2.33 2fkwA1 GLN 3 HE21 -0.03 0.01 -0.07 -0.04 6.97 6.84 2fkwA1 GLN 3 HE22 -0.02 0.02 -0.09 -0.04 7.69 7.55 2fkwA1 GLY 4 H -0.01 0.25 -0.47 -0.55 8.43 7.65 2fkwA1 GLY 4 HA2 0.04 0.08 0.05 -0.51 4.01 3.67 2fkwA1 GLY 4 HA3 0.04 0.10 0.25 -0.51 4.01 3.89 2fkwA1 LYS 5 H -0.04 0.15 -0.41 -0.55 8.42 7.56 2fkwA1 LYS 5 HA 0.02 0.20 0.77 -0.75 4.32 4.56 2fkwA1 LYS 5 HB2 -0.03 0.02 0.02 -0.04 1.87 1.84 2fkwA1 LYS 5 HB3 -0.03 0.02 0.01 -0.04 1.79 1.75 2fkwA1 LYS 5 HG2 -0.00 0.04 -0.00 -0.04 1.46 1.45 2fkwA1 LYS 5 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 2fkwA1 LYS 5 HD2 0.03 0.07 -0.15 -0.04 1.69 1.61 2fkwA1 LYS 5 HD3 0.01 -0.09 -0.18 -0.04 1.68 1.38 2fkwA1 LYS 5 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2fkwA1 LYS 5 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2fkwA1 ILE 6 H -0.23 0.54 -0.12 -0.55 8.25 7.89 2fkwA1 ILE 6 HA -0.23 0.04 0.32 -0.75 4.18 3.55 2fkwA1 ILE 6 HB -0.37 0.12 0.20 -0.04 1.89 1.80 2fkwA1 ILE 6 HG12 -0.52 0.02 0.04 -0.04 1.49 0.99 2fkwA1 ILE 6 HG13 -0.88 -0.03 -0.06 -0.04 1.21 0.20 2fkwA1 ILE 6 HG23 -1.30 0.01 0.02 -0.04 0.93 -0.38 2fkwA1 ILE 6 HD13 -0.23 -0.02 0.10 -0.04 0.88 0.69 2fkwA1 TRP 7 H -0.19 0.19 -0.38 -0.55 7.97 7.05 2fkwA1 TRP 7 HA 0.00 0.30 0.48 -0.75 4.62 4.64 2fkwA1 TRP 7 HB2 0.00 0.05 0.04 -0.04 3.23 3.28 2fkwA1 TRP 7 HB3 0.00 -0.00 0.21 -0.04 3.23 3.40 2fkwA1 TRP 7 HD1 0.00 0.11 0.02 -0.04 7.22 7.31 2fkwA1 TRP 7 HE1 0.00 0.01 -0.02 -0.04 10.20 10.16 2fkwA1 TRP 7 HE3 0.00 0.34 -0.10 -0.04 7.59 7.79 2fkwA1 TRP 7 HZ2 0.00 0.03 -0.05 -0.04 7.44 7.38 2fkwA1 TRP 7 HZ3 0.00 -0.12 -0.22 -0.04 7.13 6.76 2fkwA1 TRP 7 HH2 0.01 0.03 -0.21 -0.04 7.19 6.98 2fkwA1 THR 8 H 0.04 0.53 -0.42 -0.55 8.28 7.88 2fkwA1 THR 8 HA 0.09 0.14 0.85 -0.75 4.39 4.71 2fkwA1 THR 8 HB 0.03 -0.04 0.06 -0.04 4.32 4.33 2fkwA1 THR 8 HG23 0.05 -0.03 0.02 -0.04 1.22 1.23 2fkwA1 VAL 9 H -0.00 0.30 -0.00 -0.55 8.24 7.98 2fkwA1 VAL 9 HA 0.02 0.21 0.95 -0.75 4.13 4.56 2fkwA1 VAL 9 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 2fkwA1 VAL 9 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.78 2fkwA1 VAL 9 HG23 -0.07 0.00 0.07 -0.04 0.95 0.92 2fkwA1 VAL 10 H -0.01 0.64 0.33 -0.55 8.24 8.65 2fkwA1 VAL 10 HA 0.06 0.13 0.87 -0.75 4.13 4.43 2fkwA1 VAL 10 HB -0.12 -0.00 0.01 -0.04 2.12 1.97 2fkwA1 VAL 10 HG13 0.14 -0.02 -0.16 -0.04 0.97 0.90 2fkwA1 VAL 10 HG23 -0.10 0.01 -0.02 -0.04 0.95 0.80 2fkwA1 ASN 11 H 0.12 0.16 0.13 -0.55 8.53 8.39 2fkwA1 ASN 11 HA 0.15 0.26 0.40 -0.75 4.76 4.81 2fkwA1 ASN 11 HB2 0.07 0.14 0.08 -0.04 2.88 3.12 2fkwA1 ASN 11 HB3 0.08 -0.04 0.20 -0.04 2.79 2.99 2fkwA1 ASN 11 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 2fkwA1 ASN 11 HD22 0.03 0.06 0.00 -0.04 7.74 7.80 2fkwA1 PRO 12 HA -0.14 -0.02 0.28 -0.51 4.44 4.06 2fkwA1 PRO 12 HB2 -0.32 0.05 -0.04 -0.04 2.28 1.92 2fkwA1 PRO 12 HB3 -0.99 0.04 0.12 -0.04 2.02 1.15 2fkwA1 PRO 12 HG2 -0.12 0.06 0.12 -0.04 2.03 2.05 2fkwA1 PRO 12 HG3 -0.03 0.13 0.20 -0.04 2.03 2.29 2fkwA1 PRO 12 HD2 0.02 0.02 0.20 -0.04 3.68 3.88 2fkwA1 PRO 12 HD3 0.16 0.37 0.36 -0.04 3.65 4.50 2fkwA1 ALA 13 H -0.01 0.16 -0.26 -0.55 8.40 7.74 2fkwA1 ALA 13 HA -0.05 0.10 0.46 -0.75 4.34 4.10 2fkwA1 ALA 13 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2fkwA1 ILE 14 H 0.05 0.34 -0.28 -0.55 8.25 7.80 2fkwA1 ILE 14 HA 0.03 0.18 0.83 -0.75 4.18 4.46 2fkwA1 ILE 14 HB 0.07 0.03 0.14 -0.04 1.89 2.09 2fkwA1 ILE 14 HG12 0.03 0.02 0.02 -0.04 1.49 1.52 2fkwA1 ILE 14 HG13 0.02 -0.01 -0.17 -0.04 1.21 1.02 2fkwA1 ILE 14 HG23 0.06 -0.00 -0.11 -0.04 0.93 0.83 2fkwA1 ILE 14 HD13 0.03 0.00 -0.00 -0.04 0.88 0.87 2fkwA1 GLY 15 H 0.15 0.47 0.15 -0.55 8.43 8.67 2fkwA1 GLY 15 HA2 0.19 0.05 0.19 -0.51 4.01 3.93 2fkwA1 GLY 15 HA3 0.49 0.05 0.18 -0.51 4.01 4.21 2fkwA1 ILE 16 H -0.03 0.52 0.00 -0.55 8.25 8.19 2fkwA1 ILE 16 HA 0.08 0.02 0.50 -0.75 4.18 4.03 2fkwA1 ILE 16 HB -0.13 0.20 0.12 -0.04 1.89 2.04 2fkwA1 ILE 16 HG12 -0.25 -0.02 0.04 -0.04 1.49 1.21 2fkwA1 ILE 16 HG13 -0.62 -0.10 0.06 -0.04 1.21 0.51 2fkwA1 ILE 16 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 2fkwA1 ILE 16 HD13 -0.46 0.02 0.00 -0.04 0.88 0.40 2fkwA1 PRO 17 HA 0.01 0.03 0.56 -0.51 4.44 4.54 2fkwA1 PRO 17 HB2 0.02 0.08 -0.01 -0.04 2.28 2.33 2fkwA1 PRO 17 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 2fkwA1 PRO 17 HG2 0.00 0.28 0.07 -0.04 2.03 2.34 2fkwA1 PRO 17 HG3 -0.02 -0.00 0.06 -0.04 2.03 2.03 2fkwA1 PRO 17 HD2 0.01 -0.02 -0.66 -0.04 3.68 2.98 2fkwA1 PRO 17 HD3 -0.05 0.13 0.03 -0.04 3.65 3.72 2fkwA1 ALA 18 H 0.05 0.54 -0.29 -0.55 8.40 8.16 2fkwA1 ALA 18 HA 0.04 0.02 0.42 -0.75 4.34 4.07 2fkwA1 ALA 18 HB3 0.06 0.04 0.06 -0.04 1.41 1.52 2fkwA1 LEU 19 H 0.09 0.48 -0.14 -0.55 8.37 8.25 2fkwA1 LEU 19 HA 0.07 0.02 0.56 -0.75 4.35 4.25 2fkwA1 LEU 19 HB2 0.16 0.05 0.18 -0.04 1.64 1.99 2fkwA1 LEU 19 HB3 0.11 0.14 0.28 -0.04 1.64 2.13 2fkwA1 LEU 19 HG 0.08 -0.01 -0.14 -0.04 1.64 1.52 2fkwA1 LEU 19 HD13 0.07 -0.02 0.06 -0.04 0.93 1.00 2fkwA1 LEU 19 HD23 0.16 -0.01 0.01 -0.04 0.89 1.01 2fkwA1 LEU 20 H 0.04 0.64 -0.02 -0.55 8.37 8.48 2fkwA1 LEU 20 HA 0.04 0.01 0.25 -0.75 4.35 3.89 2fkwA1 LEU 20 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 2fkwA1 LEU 20 HB3 0.02 -0.03 0.02 -0.04 1.64 1.60 2fkwA1 LEU 20 HG 0.03 0.16 0.11 -0.04 1.64 1.90 2fkwA1 LEU 20 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2fkwA1 LEU 20 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2fkwA1 GLY 21 H 0.03 0.67 -0.12 -0.55 8.43 8.47 2fkwA1 GLY 21 HA2 0.02 0.01 0.57 -0.51 4.01 4.10 2fkwA1 GLY 21 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 2fkwA1 SER 22 H 0.04 0.61 -0.23 -0.55 8.46 8.33 2fkwA1 SER 22 HA 0.03 -0.00 0.40 -0.75 4.49 4.16 2fkwA1 SER 22 HB2 0.04 0.12 0.30 -0.04 3.95 4.37 2fkwA1 SER 22 HB3 0.03 -0.09 0.06 -0.04 3.93 3.89 2fkwA1 VAL 23 H 0.04 0.67 0.03 -0.55 8.24 8.43 2fkwA1 VAL 23 HA 0.04 -0.00 0.38 -0.75 4.13 3.79 2fkwA1 VAL 23 HB 0.04 0.11 0.14 -0.04 2.12 2.36 2fkwA1 VAL 23 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.84 2fkwA1 VAL 23 HG23 0.04 0.04 0.07 -0.04 0.95 1.06 2fkwA1 THR 24 H 0.04 0.46 -0.27 -0.55 8.28 7.96 2fkwA1 THR 24 HA 0.05 -0.02 0.45 -0.75 4.39 4.12 2fkwA1 THR 24 HB 0.03 0.13 0.17 -0.04 4.32 4.61 2fkwA1 THR 24 HG23 0.03 -0.03 -0.02 -0.04 1.22 1.16 2fkwA1 VAL 25 H 0.03 0.59 -0.13 -0.55 8.24 8.19 2fkwA1 VAL 25 HA 0.04 -0.01 0.49 -0.75 4.13 3.89 2fkwA1 VAL 25 HB 0.03 0.14 0.22 -0.04 2.12 2.46 2fkwA1 VAL 25 HG13 0.03 -0.03 -0.10 -0.04 0.97 0.83 2fkwA1 VAL 25 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 2fkwA1 ILE 26 H 0.04 0.66 -0.08 -0.55 8.25 8.32 2fkwA1 ILE 26 HA 0.04 -0.01 0.50 -0.75 4.18 3.96 2fkwA1 ILE 26 HB 0.04 0.12 0.24 -0.04 1.89 2.25 2fkwA1 ILE 26 HG12 0.03 -0.05 0.03 -0.04 1.49 1.46 2fkwA1 ILE 26 HG13 0.03 0.08 0.05 -0.04 1.21 1.33 2fkwA1 ILE 26 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.85 2fkwA1 ILE 26 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.78 2fkwA1 ALA 27 H 0.07 0.69 0.03 -0.55 8.40 8.64 2fkwA1 ALA 27 HA 0.13 -0.05 0.31 -0.75 4.34 3.97 2fkwA1 ALA 27 HB3 0.13 0.03 0.10 -0.04 1.41 1.63 2fkwA1 ILE 28 H 0.08 0.59 -0.20 -0.55 8.25 8.17 2fkwA1 ILE 28 HA 0.10 -0.01 0.55 -0.75 4.18 4.06 2fkwA1 ILE 28 HB 0.05 0.14 0.21 -0.04 1.89 2.26 2fkwA1 ILE 28 HG12 0.02 -0.06 0.05 -0.04 1.49 1.46 2fkwA1 ILE 28 HG13 0.04 0.14 0.11 -0.04 1.21 1.45 2fkwA1 ILE 28 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.84 2fkwA1 ILE 28 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 2fkwA1 LEU 29 H 0.07 0.67 -0.01 -0.55 8.37 8.55 2fkwA1 LEU 29 HA 0.06 -0.03 0.31 -0.75 4.35 3.94 2fkwA1 LEU 29 HB2 0.05 0.12 0.24 -0.04 1.64 2.00 2fkwA1 LEU 29 HB3 0.04 -0.08 0.04 -0.04 1.64 1.59 2fkwA1 LEU 29 HG 0.04 0.28 0.14 -0.04 1.64 2.06 2fkwA1 LEU 29 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 2fkwA1 LEU 29 HD23 0.03 -0.03 0.01 -0.04 0.89 0.87 2fkwA1 VAL 30 H 0.09 0.63 -0.14 -0.55 8.24 8.28 2fkwA1 VAL 30 HA 0.04 0.00 0.38 -0.75 4.13 3.79 2fkwA1 VAL 30 HB 0.05 0.10 0.13 -0.04 2.12 2.36 2fkwA1 VAL 30 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.78 2fkwA1 VAL 30 HG23 0.02 0.00 -0.00 -0.04 0.95 0.93 2fkwA1 HIS 31 H 0.27 0.61 -0.03 -0.55 8.41 8.72 2fkwA1 HIS 31 HA 0.20 -0.04 0.33 -0.75 4.63 4.36 2fkwA1 HIS 31 HB2 0.13 0.18 0.23 -0.04 3.26 3.77 2fkwA1 HIS 31 HB3 0.24 -0.05 -0.03 -0.04 3.20 3.32 2fkwA1 HIS 31 HD2 0.39 -0.02 0.02 -0.04 6.97 7.31 2fkwA1 HIS 31 HE1 0.08 -0.04 -0.00 -0.04 7.75 7.75 2fkwA1 LEU 32 H 0.16 0.64 -0.19 -0.55 8.37 8.44 2fkwA1 LEU 32 HA 0.02 -0.00 0.48 -0.75 4.35 4.10 2fkwA1 LEU 32 HB2 0.07 0.10 0.13 -0.04 1.64 1.90 2fkwA1 LEU 32 HB3 0.03 -0.05 0.03 -0.04 1.64 1.61 2fkwA1 LEU 32 HG 0.10 0.01 0.03 -0.04 1.64 1.73 2fkwA1 LEU 32 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 2fkwA1 LEU 32 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2fkwA1 ALA 33 H 0.07 0.66 -0.06 -0.55 8.40 8.52 2fkwA1 ALA 33 HA 0.12 0.01 0.43 -0.75 4.34 4.16 2fkwA1 ALA 33 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 2fkwA1 ILE 34 H 0.05 0.71 -0.01 -0.55 8.25 8.45 2fkwA1 ILE 34 HA -0.02 -0.00 0.29 -0.75 4.18 3.69 2fkwA1 ILE 34 HB 0.09 0.11 0.15 -0.04 1.89 2.19 2fkwA1 ILE 34 HG12 0.01 -0.05 0.02 -0.04 1.49 1.42 2fkwA1 ILE 34 HG13 0.01 0.10 0.10 -0.04 1.21 1.38 2fkwA1 ILE 34 HG23 -0.18 -0.03 -0.07 -0.04 0.93 0.61 2fkwA1 ILE 34 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.72 2fkwA1 LEU 35 H -0.03 0.63 -0.19 -0.55 8.37 8.23 2fkwA1 LEU 35 HA -0.49 -0.11 0.29 -0.75 4.35 3.29 2fkwA1 LEU 35 HB2 -0.93 -0.01 0.11 -0.04 1.64 0.77 2fkwA1 LEU 35 HB3 -0.27 0.13 0.18 -0.04 1.64 1.63 2fkwA1 LEU 35 HG -0.42 0.03 -0.11 -0.04 1.64 1.10 2fkwA1 LEU 35 HD13 -1.68 -0.04 -0.06 -0.04 0.93 -0.89 2fkwA1 LEU 35 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.67 2fkwA1 SER 36 H -0.10 0.45 -0.33 -0.55 8.46 7.94 2fkwA1 SER 36 HA -0.20 0.04 0.51 -0.75 4.49 4.09 2fkwA1 SER 36 HB2 -0.05 0.14 0.15 -0.04 3.95 4.14 2fkwA1 SER 36 HB3 -0.30 -0.10 0.06 -0.04 3.93 3.54 2fkwA1 HIS 37 H -0.05 0.39 -0.18 -0.55 8.41 8.02 2fkwA1 HIS 37 HA -0.07 0.14 0.90 -0.75 4.63 4.84 2fkwA1 HIS 37 HB2 -0.06 0.05 0.06 -0.04 3.26 3.26 2fkwA1 HIS 37 HB3 -0.04 -0.10 0.20 -0.04 3.20 3.22 2fkwA1 HIS 37 HD2 -0.04 0.20 0.03 -0.04 6.97 7.12 2fkwA1 HIS 37 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 2fkwA1 THR 38 H -0.22 0.44 -0.02 -0.55 8.28 7.93 2fkwA1 THR 38 HA -0.12 0.16 0.66 -0.75 4.39 4.33 2fkwA1 THR 38 HB -0.83 -0.21 0.19 -0.04 4.32 3.43 2fkwA1 THR 38 HG23 -0.30 0.06 -0.10 -0.04 1.22 0.84 2fkwA1 THR 39 H -0.05 0.13 0.17 -0.55 8.28 7.98 2fkwA1 THR 39 HA -0.08 0.26 0.76 -0.75 4.39 4.57 2fkwA1 THR 39 HB 0.04 0.02 0.08 -0.04 4.32 4.41 2fkwA1 THR 39 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 2fkwA1 TRP 40 H -0.28 0.05 0.01 -0.55 7.97 7.19 2fkwA1 TRP 40 HA 0.02 0.12 0.19 -0.75 4.62 4.20 2fkwA1 TRP 40 HB2 -0.01 0.05 0.01 -0.04 3.23 3.23 2fkwA1 TRP 40 HB3 -0.00 0.02 0.05 -0.04 3.23 3.26 2fkwA1 TRP 40 HD1 -0.01 -0.02 0.09 -0.04 7.22 7.24 2fkwA1 TRP 40 HE1 -0.02 0.05 0.04 -0.04 10.20 10.23 2fkwA1 TRP 40 HE3 -0.10 0.00 -0.41 -0.04 7.59 7.04 2fkwA1 TRP 40 HZ2 -0.06 0.02 -0.01 -0.04 7.44 7.35 2fkwA1 TRP 40 HZ3 -0.39 0.02 -0.06 -0.04 7.13 6.66 2fkwA1 TRP 40 HH2 -0.19 0.01 -0.03 -0.04 7.19 6.94 2fkwA1 PHE 41 H -0.75 0.11 -0.16 -0.55 8.34 6.99 2fkwA1 PHE 41 HA -0.11 0.06 0.47 -0.75 4.62 4.29 2fkwA1 PHE 41 HB2 -1.17 -0.04 -0.00 -0.04 3.15 1.89 2fkwA1 PHE 41 HB3 -0.65 0.18 0.04 -0.04 3.06 2.59 2fkwA1 PHE 41 HD2 -0.50 -0.05 -0.03 -0.04 7.28 6.66 2fkwA1 PHE 41 HE2 -0.04 0.01 0.02 -0.04 7.38 7.33 2fkwA1 PHE 41 HZ 0.33 -0.01 -0.01 -0.04 7.32 7.58 2fkwA1 PRO 42 HA -0.30 0.04 0.44 -0.51 4.44 4.10 2fkwA1 PRO 42 HB2 -0.06 0.08 0.07 -0.04 2.28 2.32 2fkwA1 PRO 42 HB3 -0.09 0.00 0.09 -0.04 2.02 1.98 2fkwA1 PRO 42 HG2 -0.18 0.15 0.19 -0.04 2.03 2.15 2fkwA1 PRO 42 HG3 -0.29 0.13 0.17 -0.04 2.03 2.00 2fkwA1 PRO 42 HD2 -0.26 -0.16 -0.51 -0.04 3.68 2.70 2fkwA1 PRO 42 HD3 -0.41 0.13 0.12 -0.04 3.65 3.45 2fkwA1 ALA 43 H 0.04 0.36 -0.29 -0.55 8.40 7.97 2fkwA1 ALA 43 HA 0.10 0.02 0.35 -0.75 4.34 4.06 2fkwA1 ALA 43 HB3 0.13 0.01 0.09 -0.04 1.41 1.60 2fkwA1 TYR 44 H 0.28 0.51 -0.18 -0.55 8.29 8.35 2fkwA1 TYR 44 HA 0.16 -0.01 0.50 -0.75 4.56 4.45 2fkwA1 TYR 44 HB2 0.19 -0.02 0.17 -0.04 3.06 3.36 2fkwA1 TYR 44 HB3 0.13 0.21 0.25 -0.04 2.98 3.53 2fkwA1 TYR 44 HD2 0.17 0.00 0.05 -0.04 7.15 7.33 2fkwA1 TYR 44 HE2 0.21 -0.03 -0.01 -0.04 6.85 6.98 2fkwA1 TRP 45 H 0.19 0.38 -0.13 -0.55 7.97 7.87 2fkwA1 TRP 45 HA -0.19 -0.00 0.43 -0.75 4.62 4.10 2fkwA1 TRP 45 HB2 -0.01 0.16 0.13 -0.04 3.23 3.46 2fkwA1 TRP 45 HB3 -0.05 -0.06 -0.02 -0.04 3.23 3.07 2fkwA1 TRP 45 HD1 -0.26 -0.01 -0.14 -0.04 7.22 6.77 2fkwA1 TRP 45 HE1 0.38 -0.04 -0.03 -0.04 10.20 10.47 2fkwA1 TRP 45 HE3 -0.10 0.03 -0.00 -0.04 7.59 7.47 2fkwA1 TRP 45 HZ2 0.10 -0.03 -0.03 -0.04 7.44 7.44 2fkwA1 TRP 45 HZ3 -0.18 -0.01 -0.02 -0.04 7.13 6.88 2fkwA1 TRP 45 HH2 -0.21 -0.02 -0.03 -0.04 7.19 6.89 2fkwA1 GLN 46 H 0.21 0.48 -0.08 -0.55 8.47 8.54 2fkwA1 GLN 46 HA 0.11 -0.04 0.43 -0.75 4.36 4.10 2fkwA1 GLN 46 HB2 0.10 -0.04 0.05 -0.04 2.15 2.22 2fkwA1 GLN 46 HB3 0.10 0.05 0.15 -0.04 2.02 2.28 2fkwA1 GLN 46 HG2 0.06 -0.08 -0.04 -0.04 2.40 2.29 2fkwA1 GLN 46 HG3 0.06 0.11 -0.27 -0.04 2.39 2.26 2fkwA1 GLN 46 HE21 0.03 -0.05 -0.00 -0.04 6.97 6.91 2fkwA1 GLN 46 HE22 0.04 0.00 -0.05 -0.04 7.69 7.64 2fkwA1 GLY 47 H 0.13 0.46 -0.30 -0.55 8.43 8.17 2fkwA1 GLY 47 HA2 0.09 0.01 0.28 -0.51 4.01 3.88 2fkwA1 GLY 47 HA3 0.06 0.01 0.43 -0.51 4.01 4.00 2fkwA1 GLY 48 H 0.05 0.11 0.12 -0.55 8.43 8.16 2fkwA1 GLY 48 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 2fkwA1 GLY 48 HA3 0.04 0.13 0.18 -0.51 4.01 3.84 2fkwA1 VAL 49 H 0.06 0.17 -0.70 -0.55 8.24 7.22 2fkwA1 VAL 49 HA 0.04 0.05 0.55 -0.75 4.13 4.02 2fkwA1 VAL 49 HB 0.06 0.05 -0.00 -0.04 2.12 2.18 2fkwA1 VAL 49 HG13 0.07 0.00 -0.00 -0.04 0.97 1.01 2fkwA1 VAL 49 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.82 2fkwA1 LYS 50 H 0.03 0.29 0.06 -0.55 8.42 8.24 2fkwA1 LYS 50 HA 0.03 0.10 0.51 -0.75 4.32 4.21 2fkwA1 LYS 50 HB2 0.02 0.01 0.23 -0.04 1.87 2.09 2fkwA1 LYS 50 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 2fkwA1 LYS 50 HG2 0.03 -0.06 -0.22 -0.04 1.46 1.17 2fkwA1 LYS 50 HG3 0.02 0.11 0.01 -0.04 1.46 1.56 2fkwA1 LYS 50 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 2fkwA1 LYS 50 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 2fkwA1 LYS 50 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2fkwA1 LYS 50 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2fkwA1 LYS 51 H 0.02 0.15 0.05 -0.55 8.42 8.08 2fkwA1 LYS 51 HA 0.01 0.12 0.57 -0.75 4.32 4.27 2fkwA1 LYS 51 HB2 0.01 -0.10 -0.20 -0.04 1.87 1.55 2fkwA1 LYS 51 HB3 0.01 0.00 -0.10 -0.04 1.79 1.66 2fkwA1 LYS 51 HG2 0.01 0.06 0.01 -0.04 1.46 1.49 2fkwA1 LYS 51 HG3 0.01 0.09 -0.20 -0.04 1.46 1.32 2fkwA1 LYS 51 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.56 2fkwA1 LYS 51 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 2fkwA1 LYS 51 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2fkwA1 LYS 51 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 2fkwA1 ALA 52 H 0.01 0.20 0.11 -0.55 8.40 8.18 2fkwA1 ALA 52 HA 0.01 0.10 -0.11 -0.75 4.34 3.58 2fkwA1 ALA 52 HB3 0.01 0.01 0.22 -0.04 1.41 1.60 2fkwA1 ALA 53 H 0.01 0.10 0.04 -0.55 8.40 8.00 2fkwA1 ALA 53 HA 0.01 0.10 0.12 -0.75 4.34 3.82 2fkwA1 ALA 53 HB3 0.01 0.07 0.05 -0.04 1.41 1.50