============================================================================= 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 13.553 49.991 51.365 -99.200 -91.000 TRP6 6 1.020 14.122 48.184 49.960 -99.200 -91.000 HIS 30 0.900 23.932 47.058 26.832 -99.200 -91.000 HIS 36 0.900 16.577 39.317 17.614 -99.200 -91.000 TRP 39 1.040 21.886 49.108 14.445 -99.200 -91.000 TRP6 39 1.020 22.402 49.687 16.688 -99.200 -91.000 PHE 40 1.000 25.741 46.354 20.549 -99.200 -91.000 TYR 43 0.840 30.518 50.802 18.435 -99.200 -91.000 TRP 44 1.040 30.950 45.678 19.902 -99.200 -91.000 TRP6 44 1.020 30.001 43.848 21.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fkwM1 ASN 2 HA -0.00 -0.03 0.17 -0.75 4.76 4.15 2fkwM1 ASN 2 HB2 -0.01 0.00 0.13 -0.04 2.88 2.96 2fkwM1 ASN 2 HB3 -0.00 0.03 0.07 -0.04 2.79 2.84 2fkwM1 ASN 2 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.96 2fkwM1 ASN 2 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 2fkwM1 GLN 3 H -0.02 0.28 0.09 -0.55 8.47 8.28 2fkwM1 GLN 3 HA -0.06 0.19 0.76 -0.75 4.36 4.49 2fkwM1 GLN 3 HB2 -0.07 0.02 0.12 -0.04 2.15 2.18 2fkwM1 GLN 3 HB3 -0.13 -0.05 0.22 -0.04 2.02 2.02 2fkwM1 GLN 3 HG2 -0.03 0.05 -0.01 -0.04 2.40 2.37 2fkwM1 GLN 3 HG3 -0.06 0.01 0.02 -0.04 2.39 2.32 2fkwM1 GLN 3 HE21 -0.03 0.02 -0.10 -0.04 6.97 6.83 2fkwM1 GLN 3 HE22 -0.03 0.02 -0.12 -0.04 7.69 7.52 2fkwM1 GLY 4 H -0.02 0.24 -0.48 -0.55 8.43 7.62 2fkwM1 GLY 4 HA2 0.02 0.07 0.03 -0.51 4.01 3.62 2fkwM1 GLY 4 HA3 0.03 0.10 0.26 -0.51 4.01 3.89 2fkwM1 LYS 5 H -0.06 0.16 -0.47 -0.55 8.42 7.50 2fkwM1 LYS 5 HA 0.01 0.20 0.82 -0.75 4.32 4.59 2fkwM1 LYS 5 HB2 -0.04 0.04 -0.00 -0.04 1.87 1.82 2fkwM1 LYS 5 HB3 -0.03 0.00 0.07 -0.04 1.79 1.79 2fkwM1 LYS 5 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.43 2fkwM1 LYS 5 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 2fkwM1 LYS 5 HD2 0.02 0.10 -0.37 -0.04 1.69 1.40 2fkwM1 LYS 5 HD3 -0.00 -0.08 -0.21 -0.04 1.68 1.34 2fkwM1 LYS 5 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 2fkwM1 LYS 5 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 2fkwM1 ILE 6 H -0.25 0.55 0.03 -0.55 8.25 8.04 2fkwM1 ILE 6 HA -0.25 0.05 0.39 -0.75 4.18 3.62 2fkwM1 ILE 6 HB -0.41 0.13 0.21 -0.04 1.89 1.77 2fkwM1 ILE 6 HG12 -0.67 0.02 0.00 -0.04 1.49 0.80 2fkwM1 ILE 6 HG13 -0.69 -0.07 -0.07 -0.04 1.21 0.34 2fkwM1 ILE 6 HG23 -1.54 0.01 -0.03 -0.04 0.93 -0.67 2fkwM1 ILE 6 HD13 -0.23 0.00 0.07 -0.04 0.88 0.68 2fkwM1 TRP 7 H -0.27 0.16 -0.34 -0.55 7.97 6.98 2fkwM1 TRP 7 HA 0.00 0.28 0.54 -0.75 4.62 4.69 2fkwM1 TRP 7 HB2 0.00 0.05 0.05 -0.04 3.23 3.29 2fkwM1 TRP 7 HB3 0.00 0.00 0.21 -0.04 3.23 3.40 2fkwM1 TRP 7 HD1 0.00 0.09 0.01 -0.04 7.22 7.28 2fkwM1 TRP 7 HE1 0.00 0.02 -0.03 -0.04 10.20 10.15 2fkwM1 TRP 7 HE3 0.00 0.23 -0.15 -0.04 7.59 7.63 2fkwM1 TRP 7 HZ2 0.01 0.03 -0.06 -0.04 7.44 7.38 2fkwM1 TRP 7 HZ3 0.00 -0.09 -0.18 -0.04 7.13 6.83 2fkwM1 TRP 7 HH2 0.01 0.03 -0.19 -0.04 7.19 6.99 2fkwM1 THR 8 H 0.02 0.50 -0.49 -0.55 8.28 7.77 2fkwM1 THR 8 HA 0.08 0.15 0.85 -0.75 4.39 4.72 2fkwM1 THR 8 HB 0.03 -0.04 0.11 -0.04 4.32 4.38 2fkwM1 THR 8 HG23 0.05 -0.03 0.01 -0.04 1.22 1.21 2fkwM1 VAL 9 H -0.01 0.31 -0.01 -0.55 8.24 7.97 2fkwM1 VAL 9 HA 0.01 0.21 1.00 -0.75 4.13 4.60 2fkwM1 VAL 9 HB -0.01 -0.02 0.09 -0.04 2.12 2.13 2fkwM1 VAL 9 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.83 2fkwM1 VAL 9 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.82 2fkwM1 VAL 10 H -0.02 0.61 0.30 -0.55 8.24 8.58 2fkwM1 VAL 10 HA 0.06 0.14 0.87 -0.75 4.13 4.44 2fkwM1 VAL 10 HB -0.11 0.02 0.04 -0.04 2.12 2.02 2fkwM1 VAL 10 HG13 0.20 -0.02 -0.16 -0.04 0.97 0.95 2fkwM1 VAL 10 HG23 -0.07 0.00 -0.03 -0.04 0.95 0.81 2fkwM1 ASN 11 H 0.12 0.16 0.12 -0.55 8.53 8.38 2fkwM1 ASN 11 HA 0.14 0.26 0.54 -0.75 4.76 4.94 2fkwM1 ASN 11 HB2 0.07 0.14 0.10 -0.04 2.88 3.14 2fkwM1 ASN 11 HB3 0.07 -0.05 0.22 -0.04 2.79 2.99 2fkwM1 ASN 11 HD21 0.02 0.04 -0.01 -0.04 7.03 7.04 2fkwM1 ASN 11 HD22 0.03 0.06 0.01 -0.04 7.74 7.80 2fkwM1 PRO 12 HA -0.14 -0.05 0.43 -0.51 4.44 4.17 2fkwM1 PRO 12 HB2 -0.42 0.04 0.02 -0.04 2.28 1.88 2fkwM1 PRO 12 HB3 -0.94 0.04 0.13 -0.04 2.02 1.22 2fkwM1 PRO 12 HG2 -0.08 -0.00 0.12 -0.04 2.03 2.03 2fkwM1 PRO 12 HG3 -0.07 0.11 0.15 -0.04 2.03 2.18 2fkwM1 PRO 12 HD2 0.10 0.08 0.32 -0.04 3.68 4.13 2fkwM1 PRO 12 HD3 0.32 0.49 0.41 -0.04 3.65 4.83 2fkwM1 ALA 13 H -0.02 0.15 -0.27 -0.55 8.40 7.72 2fkwM1 ALA 13 HA -0.06 0.09 0.43 -0.75 4.34 4.05 2fkwM1 ALA 13 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2fkwM1 ILE 14 H 0.04 0.30 -0.32 -0.55 8.25 7.72 2fkwM1 ILE 14 HA 0.02 0.17 0.84 -0.75 4.18 4.47 2fkwM1 ILE 14 HB 0.08 0.06 0.11 -0.04 1.89 2.09 2fkwM1 ILE 14 HG12 0.04 -0.09 -0.00 -0.04 1.49 1.40 2fkwM1 ILE 14 HG13 0.04 0.01 0.03 -0.04 1.21 1.25 2fkwM1 ILE 14 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.85 2fkwM1 ILE 14 HD13 0.02 0.03 -0.12 -0.04 0.88 0.77 2fkwM1 GLY 15 H 0.13 0.50 0.14 -0.55 8.43 8.65 2fkwM1 GLY 15 HA2 0.18 0.04 0.25 -0.51 4.01 3.96 2fkwM1 GLY 15 HA3 0.46 0.04 0.24 -0.51 4.01 4.24 2fkwM1 ILE 16 H -0.10 0.46 0.00 -0.55 8.25 8.07 2fkwM1 ILE 16 HA 0.01 0.02 0.43 -0.75 4.18 3.88 2fkwM1 ILE 16 HB -0.19 0.23 0.14 -0.04 1.89 2.02 2fkwM1 ILE 16 HG12 -0.32 -0.02 0.03 -0.04 1.49 1.14 2fkwM1 ILE 16 HG13 -0.86 -0.07 0.07 -0.04 1.21 0.32 2fkwM1 ILE 16 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.66 2fkwM1 ILE 16 HD13 -0.41 0.01 0.00 -0.04 0.88 0.44 2fkwM1 PRO 17 HA 0.00 0.03 0.60 -0.51 4.44 4.56 2fkwM1 PRO 17 HB2 0.01 0.10 0.03 -0.04 2.28 2.38 2fkwM1 PRO 17 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.06 2fkwM1 PRO 17 HG2 -0.01 0.31 0.10 -0.04 2.03 2.38 2fkwM1 PRO 17 HG3 -0.03 -0.02 0.04 -0.04 2.03 1.98 2fkwM1 PRO 17 HD2 -0.01 0.04 -0.66 -0.04 3.68 3.01 2fkwM1 PRO 17 HD3 -0.07 0.11 0.01 -0.04 3.65 3.66 2fkwM1 ALA 18 H 0.04 0.58 -0.22 -0.55 8.40 8.25 2fkwM1 ALA 18 HA 0.04 0.02 0.48 -0.75 4.34 4.12 2fkwM1 ALA 18 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 2fkwM1 LEU 19 H 0.09 0.62 -0.07 -0.55 8.37 8.46 2fkwM1 LEU 19 HA 0.07 0.01 0.57 -0.75 4.35 4.25 2fkwM1 LEU 19 HB2 0.16 0.06 0.14 -0.04 1.64 1.97 2fkwM1 LEU 19 HB3 0.09 0.10 0.23 -0.04 1.64 2.02 2fkwM1 LEU 19 HG 0.07 -0.02 -0.18 -0.04 1.64 1.48 2fkwM1 LEU 19 HD13 0.08 -0.02 0.04 -0.04 0.93 0.99 2fkwM1 LEU 19 HD23 0.16 -0.01 -0.01 -0.04 0.89 0.99 2fkwM1 LEU 20 H 0.04 0.66 0.02 -0.55 8.37 8.54 2fkwM1 LEU 20 HA 0.03 0.01 0.34 -0.75 4.35 3.97 2fkwM1 LEU 20 HB2 0.01 0.07 0.17 -0.04 1.64 1.86 2fkwM1 LEU 20 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 2fkwM1 LEU 20 HG 0.01 0.19 0.12 -0.04 1.64 1.91 2fkwM1 LEU 20 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2fkwM1 LEU 20 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 2fkwM1 GLY 21 H 0.03 0.70 -0.14 -0.55 8.43 8.47 2fkwM1 GLY 21 HA2 0.02 0.00 0.45 -0.51 4.01 3.97 2fkwM1 GLY 21 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 2fkwM1 SER 22 H 0.04 0.52 -0.22 -0.55 8.46 8.24 2fkwM1 SER 22 HA 0.03 -0.01 0.40 -0.75 4.49 4.16 2fkwM1 SER 22 HB2 0.04 0.09 0.23 -0.04 3.95 4.28 2fkwM1 SER 22 HB3 0.03 -0.08 0.01 -0.04 3.93 3.86 2fkwM1 VAL 23 H 0.04 0.66 -0.05 -0.55 8.24 8.34 2fkwM1 VAL 23 HA 0.04 0.00 0.53 -0.75 4.13 3.95 2fkwM1 VAL 23 HB 0.04 0.13 0.16 -0.04 2.12 2.41 2fkwM1 VAL 23 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 2fkwM1 VAL 23 HG23 0.04 0.03 0.07 -0.04 0.95 1.05 2fkwM1 THR 24 H 0.03 0.51 -0.21 -0.55 8.28 8.06 2fkwM1 THR 24 HA 0.04 -0.01 0.41 -0.75 4.39 4.08 2fkwM1 THR 24 HB 0.03 0.14 0.15 -0.04 4.32 4.60 2fkwM1 THR 24 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.13 2fkwM1 VAL 25 H 0.03 0.57 -0.10 -0.55 8.24 8.20 2fkwM1 VAL 25 HA 0.03 0.01 0.51 -0.75 4.13 3.93 2fkwM1 VAL 25 HB 0.03 0.11 0.22 -0.04 2.12 2.45 2fkwM1 VAL 25 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.85 2fkwM1 VAL 25 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 2fkwM1 ILE 26 H 0.04 0.59 -0.14 -0.55 8.25 8.18 2fkwM1 ILE 26 HA 0.05 -0.01 0.40 -0.75 4.18 3.86 2fkwM1 ILE 26 HB 0.04 0.13 0.24 -0.04 1.89 2.27 2fkwM1 ILE 26 HG12 0.03 -0.06 0.04 -0.04 1.49 1.46 2fkwM1 ILE 26 HG13 0.03 0.16 0.11 -0.04 1.21 1.48 2fkwM1 ILE 26 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 2fkwM1 ILE 26 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.82 2fkwM1 ALA 27 H 0.07 0.66 0.04 -0.55 8.40 8.63 2fkwM1 ALA 27 HA 0.14 -0.03 0.47 -0.75 4.34 4.17 2fkwM1 ALA 27 HB3 0.12 0.03 0.11 -0.04 1.41 1.63 2fkwM1 ILE 28 H 0.08 0.69 -0.19 -0.55 8.25 8.28 2fkwM1 ILE 28 HA 0.08 -0.02 0.44 -0.75 4.18 3.92 2fkwM1 ILE 28 HB 0.05 0.21 0.22 -0.04 1.89 2.34 2fkwM1 ILE 28 HG12 0.01 -0.07 0.05 -0.04 1.49 1.44 2fkwM1 ILE 28 HG13 0.03 0.16 0.10 -0.04 1.21 1.46 2fkwM1 ILE 28 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.79 2fkwM1 ILE 28 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 2fkwM1 LEU 29 H 0.08 0.51 -0.13 -0.55 8.37 8.29 2fkwM1 LEU 29 HA 0.07 -0.02 0.32 -0.75 4.35 3.97 2fkwM1 LEU 29 HB2 0.05 0.11 0.24 -0.04 1.64 2.00 2fkwM1 LEU 29 HB3 0.05 -0.07 0.03 -0.04 1.64 1.61 2fkwM1 LEU 29 HG 0.04 0.20 0.07 -0.04 1.64 1.91 2fkwM1 LEU 29 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 2fkwM1 LEU 29 HD23 0.04 -0.02 0.01 -0.04 0.89 0.87 2fkwM1 VAL 30 H 0.10 0.79 0.00 -0.55 8.24 8.57 2fkwM1 VAL 30 HA 0.04 -0.01 0.40 -0.75 4.13 3.80 2fkwM1 VAL 30 HB 0.06 0.11 0.20 -0.04 2.12 2.45 2fkwM1 VAL 30 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.78 2fkwM1 VAL 30 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 2fkwM1 HIS 31 H 0.28 0.67 -0.06 -0.55 8.41 8.75 2fkwM1 HIS 31 HA 0.18 -0.05 0.37 -0.75 4.63 4.38 2fkwM1 HIS 31 HB2 0.13 0.20 0.20 -0.04 3.26 3.75 2fkwM1 HIS 31 HB3 0.24 -0.05 -0.05 -0.04 3.20 3.29 2fkwM1 HIS 31 HD2 0.41 -0.02 0.01 -0.04 6.97 7.32 2fkwM1 HIS 31 HE1 0.08 -0.05 -0.01 -0.04 7.75 7.73 2fkwM1 LEU 32 H 0.16 0.60 -0.16 -0.55 8.37 8.42 2fkwM1 LEU 32 HA 0.04 -0.00 0.42 -0.75 4.35 4.06 2fkwM1 LEU 32 HB2 0.06 0.07 0.15 -0.04 1.64 1.88 2fkwM1 LEU 32 HB3 0.03 -0.06 0.05 -0.04 1.64 1.62 2fkwM1 LEU 32 HG 0.11 0.23 0.10 -0.04 1.64 2.04 2fkwM1 LEU 32 HD13 0.05 -0.04 -0.08 -0.04 0.93 0.82 2fkwM1 LEU 32 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.88 2fkwM1 ALA 33 H 0.07 0.73 -0.05 -0.55 8.40 8.61 2fkwM1 ALA 33 HA 0.09 0.02 0.40 -0.75 4.34 4.10 2fkwM1 ALA 33 HB3 0.07 0.00 0.12 -0.04 1.41 1.56 2fkwM1 ILE 34 H 0.05 0.65 -0.05 -0.55 8.25 8.34 2fkwM1 ILE 34 HA -0.03 -0.01 0.21 -0.75 4.18 3.60 2fkwM1 ILE 34 HB 0.03 0.12 0.16 -0.04 1.89 2.16 2fkwM1 ILE 34 HG12 -0.03 -0.06 0.02 -0.04 1.49 1.38 2fkwM1 ILE 34 HG13 -0.01 0.08 0.09 -0.04 1.21 1.32 2fkwM1 ILE 34 HG23 -0.30 -0.03 -0.06 -0.04 0.93 0.49 2fkwM1 ILE 34 HD13 -0.08 -0.02 -0.06 -0.04 0.88 0.68 2fkwM1 LEU 35 H 0.03 0.59 -0.22 -0.55 8.37 8.23 2fkwM1 LEU 35 HA -0.35 -0.11 0.37 -0.75 4.35 3.51 2fkwM1 LEU 35 HB2 -0.53 0.06 0.13 -0.04 1.64 1.26 2fkwM1 LEU 35 HB3 -0.21 0.17 0.14 -0.04 1.64 1.69 2fkwM1 LEU 35 HG -0.42 0.01 -0.08 -0.04 1.64 1.11 2fkwM1 LEU 35 HD13 -1.85 -0.03 -0.06 -0.04 0.93 -1.06 2fkwM1 LEU 35 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.66 2fkwM1 SER 36 H -0.11 0.48 -0.26 -0.55 8.46 8.03 2fkwM1 SER 36 HA -0.20 0.05 0.58 -0.75 4.49 4.17 2fkwM1 SER 36 HB2 -0.27 0.04 0.06 -0.04 3.95 3.74 2fkwM1 SER 36 HB3 -0.26 -0.10 0.12 -0.04 3.93 3.65 2fkwM1 HIS 37 H -0.09 0.35 -0.25 -0.55 8.41 7.87 2fkwM1 HIS 37 HA -0.07 0.16 0.94 -0.75 4.63 4.89 2fkwM1 HIS 37 HB2 -0.08 0.09 -0.00 -0.04 3.26 3.24 2fkwM1 HIS 37 HB3 -0.06 -0.09 0.16 -0.04 3.20 3.17 2fkwM1 HIS 37 HD2 -0.04 0.06 -0.00 -0.04 6.97 6.95 2fkwM1 HIS 37 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.64 2fkwM1 THR 38 H -0.20 0.36 -0.01 -0.55 8.28 7.88 2fkwM1 THR 38 HA -0.14 0.15 0.56 -0.75 4.39 4.21 2fkwM1 THR 38 HB -1.01 -0.23 0.21 -0.04 4.32 3.23 2fkwM1 THR 38 HG23 -0.40 0.04 -0.00 -0.04 1.22 0.82 2fkwM1 THR 39 H -0.08 0.12 0.17 -0.55 8.28 7.93 2fkwM1 THR 39 HA -0.07 0.29 0.88 -0.75 4.39 4.73 2fkwM1 THR 39 HB 0.04 0.03 0.07 -0.04 4.32 4.41 2fkwM1 THR 39 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 2fkwM1 TRP 40 H -0.20 0.04 0.08 -0.55 7.97 7.34 2fkwM1 TRP 40 HA 0.03 0.14 0.32 -0.75 4.62 4.36 2fkwM1 TRP 40 HB2 -0.01 0.06 0.05 -0.04 3.23 3.29 2fkwM1 TRP 40 HB3 -0.00 0.02 0.07 -0.04 3.23 3.28 2fkwM1 TRP 40 HD1 -0.01 -0.01 0.09 -0.04 7.22 7.24 2fkwM1 TRP 40 HE1 -0.03 0.04 0.05 -0.04 10.20 10.21 2fkwM1 TRP 40 HE3 -0.11 0.01 -0.51 -0.04 7.59 6.94 2fkwM1 TRP 40 HZ2 -0.10 0.02 -0.00 -0.04 7.44 7.31 2fkwM1 TRP 40 HZ3 -0.48 0.02 -0.06 -0.04 7.13 6.57 2fkwM1 TRP 40 HH2 -0.28 0.01 -0.02 -0.04 7.19 6.86 2fkwM1 PHE 41 H -0.66 0.08 -0.17 -0.55 8.34 7.03 2fkwM1 PHE 41 HA -0.06 0.06 0.43 -0.75 4.62 4.30 2fkwM1 PHE 41 HB2 -1.11 -0.04 0.00 -0.04 3.15 1.97 2fkwM1 PHE 41 HB3 -0.60 0.18 0.06 -0.04 3.06 2.66 2fkwM1 PHE 41 HD2 -0.41 -0.04 -0.07 -0.04 7.28 6.72 2fkwM1 PHE 41 HE2 0.03 0.03 0.02 -0.04 7.38 7.42 2fkwM1 PHE 41 HZ 0.32 -0.01 -0.02 -0.04 7.32 7.57 2fkwM1 PRO 42 HA -0.31 0.04 0.43 -0.51 4.44 4.10 2fkwM1 PRO 42 HB2 -0.05 0.07 0.06 -0.04 2.28 2.32 2fkwM1 PRO 42 HB3 -0.10 0.01 0.09 -0.04 2.02 1.98 2fkwM1 PRO 42 HG2 -0.16 0.16 0.17 -0.04 2.03 2.16 2fkwM1 PRO 42 HG3 -0.28 0.14 0.16 -0.04 2.03 2.00 2fkwM1 PRO 42 HD2 -0.18 -0.15 -0.64 -0.04 3.68 2.67 2fkwM1 PRO 42 HD3 -0.31 0.12 0.07 -0.04 3.65 3.49 2fkwM1 ALA 43 H 0.07 0.45 -0.24 -0.55 8.40 8.12 2fkwM1 ALA 43 HA 0.10 0.02 0.39 -0.75 4.34 4.10 2fkwM1 ALA 43 HB3 0.14 0.01 0.09 -0.04 1.41 1.61 2fkwM1 TYR 44 H 0.31 0.53 -0.27 -0.55 8.29 8.31 2fkwM1 TYR 44 HA 0.17 -0.01 0.54 -0.75 4.56 4.51 2fkwM1 TYR 44 HB2 0.24 -0.01 0.17 -0.04 3.06 3.43 2fkwM1 TYR 44 HB3 0.16 0.30 0.24 -0.04 2.98 3.64 2fkwM1 TYR 44 HD2 0.26 0.01 0.04 -0.04 7.15 7.42 2fkwM1 TYR 44 HE2 0.26 -0.03 -0.01 -0.04 6.85 7.03 2fkwM1 TRP 45 H 0.21 0.36 -0.12 -0.55 7.97 7.88 2fkwM1 TRP 45 HA -0.24 0.02 0.47 -0.75 4.62 4.11 2fkwM1 TRP 45 HB2 -0.03 0.13 0.15 -0.04 3.23 3.44 2fkwM1 TRP 45 HB3 -0.07 -0.05 0.02 -0.04 3.23 3.09 2fkwM1 TRP 45 HD1 -0.35 -0.00 -0.13 -0.04 7.22 6.70 2fkwM1 TRP 45 HE1 0.35 -0.04 -0.03 -0.04 10.20 10.44 2fkwM1 TRP 45 HE3 -0.13 0.02 -0.00 -0.04 7.59 7.44 2fkwM1 TRP 45 HZ2 0.07 -0.03 -0.03 -0.04 7.44 7.41 2fkwM1 TRP 45 HZ3 -0.19 -0.01 -0.02 -0.04 7.13 6.87 2fkwM1 TRP 45 HH2 -0.21 -0.02 -0.03 -0.04 7.19 6.89 2fkwM1 GLN 46 H 0.19 0.45 -0.12 -0.55 8.47 8.44 2fkwM1 GLN 46 HA 0.10 -0.03 0.41 -0.75 4.36 4.08 2fkwM1 GLN 46 HB2 0.09 -0.01 0.05 -0.04 2.15 2.25 2fkwM1 GLN 46 HB3 0.10 0.10 0.16 -0.04 2.02 2.34 2fkwM1 GLN 46 HG2 0.06 -0.08 -0.03 -0.04 2.40 2.31 2fkwM1 GLN 46 HG3 0.06 0.11 -0.19 -0.04 2.39 2.33 2fkwM1 GLN 46 HE21 0.03 -0.05 0.01 -0.04 6.97 6.91 2fkwM1 GLN 46 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.64 2fkwM1 GLY 47 H 0.12 0.41 -0.27 -0.55 8.43 8.14 2fkwM1 GLY 47 HA2 0.09 0.02 0.29 -0.51 4.01 3.91 2fkwM1 GLY 47 HA3 0.05 0.02 0.38 -0.51 4.01 3.95 2fkwM1 GLY 48 H 0.04 0.10 0.11 -0.55 8.43 8.14 2fkwM1 GLY 48 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 2fkwM1 GLY 48 HA3 0.04 0.14 0.16 -0.51 4.01 3.84 2fkwM1 VAL 49 H 0.06 0.21 -0.51 -0.55 8.24 7.44 2fkwM1 VAL 49 HA 0.05 0.05 0.34 -0.75 4.13 3.81 2fkwM1 VAL 49 HB 0.03 0.10 -0.17 -0.04 2.12 2.04 2fkwM1 VAL 49 HG13 0.04 0.02 -0.05 -0.04 0.97 0.94 2fkwM1 VAL 49 HG23 0.03 -0.03 -0.21 -0.04 0.95 0.69 2fkwM1 LYS 50 H 0.03 0.20 0.16 -0.55 8.42 8.25 2fkwM1 LYS 50 HA 0.03 0.08 0.32 -0.75 4.32 4.00 2fkwM1 LYS 50 HB2 0.02 -0.03 0.20 -0.04 1.87 2.02 2fkwM1 LYS 50 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 2fkwM1 LYS 50 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 2fkwM1 LYS 50 HG3 0.02 0.01 -0.03 -0.04 1.46 1.42 2fkwM1 LYS 50 HD2 0.03 -0.15 -0.43 -0.04 1.69 1.10 2fkwM1 LYS 50 HD3 0.02 0.20 0.10 -0.04 1.68 1.96 2fkwM1 LYS 50 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 2fkwM1 LYS 50 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 2fkwM1 LYS 51 H 0.02 0.00 0.07 -0.55 8.42 7.96 2fkwM1 LYS 51 HA 0.01 -0.06 0.45 -0.75 4.32 3.97 2fkwM1 LYS 51 HB2 0.01 0.11 -0.07 -0.04 1.87 1.88 2fkwM1 LYS 51 HB3 0.01 -0.06 0.11 -0.04 1.79 1.82 2fkwM1 LYS 51 HG2 0.01 0.80 0.15 -0.04 1.46 2.37 2fkwM1 LYS 51 HG3 0.01 -0.08 -0.18 -0.04 1.46 1.17 2fkwM1 LYS 51 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 2fkwM1 LYS 51 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2fkwM1 LYS 51 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 2fkwM1 LYS 51 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2fkwM1 ALA 52 H 0.01 0.05 -0.02 -0.55 8.40 7.89 2fkwM1 ALA 52 HA 0.01 -0.02 0.36 -0.75 4.34 3.94 2fkwM1 ALA 52 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 2fkwM1 ALA 53 H 0.01 0.11 0.01 -0.55 8.40 7.98 2fkwM1 ALA 53 HA 0.01 0.18 0.17 -0.75 4.34 3.94 2fkwM1 ALA 53 HB3 0.00 0.05 -0.01 -0.04 1.41 1.41