============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 6 1.040 23.326 6.537 43.286 -99.200 -91.000 TRP6 6 1.020 21.550 5.891 41.873 -99.200 -91.000 PHE 13 1.000 13.323 5.356 41.347 -99.200 -91.000 HIS 30 0.900 21.908 -3.387 18.138 -99.200 -91.000 HIS 36 0.900 15.088 3.859 8.992 -99.200 -91.000 TRP 39 1.040 25.005 -1.002 6.177 -99.200 -91.000 TRP6 39 1.020 25.540 -1.827 8.322 -99.200 -91.000 TYR 40 0.840 21.404 -4.985 11.814 -99.200 -91.000 PHE 43 1.000 26.075 -10.003 10.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijdA1 ASN 2 HA -0.00 -0.02 0.17 -0.75 4.76 4.16 1ijdA1 ASN 2 HB2 -0.01 -0.00 0.09 -0.04 2.88 2.91 1ijdA1 ASN 2 HB3 -0.01 0.02 0.08 -0.04 2.79 2.84 1ijdA1 ASN 2 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 1ijdA1 ASN 2 HD22 -0.01 -0.06 0.06 -0.04 7.74 7.69 1ijdA1 GLN 3 H -0.02 0.22 0.10 -0.55 8.47 8.22 1ijdA1 GLN 3 HA -0.06 0.23 0.51 -0.75 4.36 4.28 1ijdA1 GLN 3 HB2 -0.08 0.02 0.07 -0.04 2.15 2.12 1ijdA1 GLN 3 HB3 -0.11 -0.02 0.15 -0.04 2.02 1.99 1ijdA1 GLN 3 HG2 -0.04 0.04 -0.08 -0.04 2.40 2.28 1ijdA1 GLN 3 HG3 -0.05 0.01 -0.01 -0.04 2.39 2.30 1ijdA1 GLN 3 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.84 1ijdA1 GLN 3 HE22 -0.03 0.02 -0.08 -0.04 7.69 7.56 1ijdA1 GLY 4 H -0.01 0.22 -0.14 -0.55 8.43 7.96 1ijdA1 GLY 4 HA2 0.01 0.07 0.24 -0.51 4.01 3.82 1ijdA1 GLY 4 HA3 0.07 0.09 0.32 -0.51 4.01 3.97 1ijdA1 LYS 5 H -0.04 0.18 -0.34 -0.55 8.42 7.66 1ijdA1 LYS 5 HA 0.03 0.08 0.36 -0.75 4.32 4.02 1ijdA1 LYS 5 HB2 -0.03 0.06 -0.00 -0.04 1.87 1.85 1ijdA1 LYS 5 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 1ijdA1 LYS 5 HG2 0.01 -0.09 -0.01 -0.04 1.46 1.33 1ijdA1 LYS 5 HG3 -0.01 0.07 0.01 -0.04 1.46 1.49 1ijdA1 LYS 5 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1ijdA1 LYS 5 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 1ijdA1 LYS 5 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1ijdA1 LYS 5 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1ijdA1 ILE 6 H -0.28 0.38 -0.61 -0.55 8.25 7.19 1ijdA1 ILE 6 HA -0.19 0.08 0.40 -0.75 4.18 3.71 1ijdA1 ILE 6 HB -0.35 0.09 0.12 -0.04 1.89 1.71 1ijdA1 ILE 6 HG12 -0.62 -0.01 -0.06 -0.04 1.49 0.76 1ijdA1 ILE 6 HG13 -0.28 -0.05 0.12 -0.04 1.21 0.96 1ijdA1 ILE 6 HG23 -1.26 0.02 -0.02 -0.04 0.93 -0.38 1ijdA1 ILE 6 HD13 -0.21 0.00 0.01 -0.04 0.88 0.64 1ijdA1 TRP 7 H -0.36 0.39 -0.08 -0.55 7.97 7.37 1ijdA1 TRP 7 HA 0.01 0.32 0.65 -0.75 4.62 4.85 1ijdA1 TRP 7 HB2 0.00 0.05 0.07 -0.04 3.23 3.31 1ijdA1 TRP 7 HB3 0.01 -0.03 0.19 -0.04 3.23 3.35 1ijdA1 TRP 7 HD1 -0.01 0.08 0.14 -0.04 7.22 7.39 1ijdA1 TRP 7 HE1 -0.02 -0.02 0.03 -0.04 10.20 10.16 1ijdA1 TRP 7 HE3 -0.01 0.54 0.22 -0.04 7.59 8.30 1ijdA1 TRP 7 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.35 1ijdA1 TRP 7 HZ3 -0.15 -0.15 -0.17 -0.04 7.13 6.62 1ijdA1 TRP 7 HH2 -0.10 0.05 -0.25 -0.04 7.19 6.85 1ijdA1 THR 8 H 0.07 0.37 -0.52 -0.55 8.28 7.65 1ijdA1 THR 8 HA 0.11 0.11 0.71 -0.75 4.39 4.57 1ijdA1 THR 8 HB 0.05 -0.04 0.14 -0.04 4.32 4.44 1ijdA1 THR 8 HG23 0.07 -0.03 0.03 -0.04 1.22 1.25 1ijdA1 VAL 9 H 0.05 0.37 -0.35 -0.55 8.24 7.76 1ijdA1 VAL 9 HA 0.04 0.15 0.79 -0.75 4.13 4.36 1ijdA1 VAL 9 HB -0.01 -0.00 -0.03 -0.04 2.12 2.04 1ijdA1 VAL 9 HG13 0.00 -0.02 0.03 -0.04 0.97 0.94 1ijdA1 VAL 9 HG23 -0.04 0.03 0.04 -0.04 0.95 0.94 1ijdA1 VAL 10 H 0.13 0.12 0.04 -0.55 8.24 7.98 1ijdA1 VAL 10 HA 0.27 0.19 0.89 -0.75 4.13 4.73 1ijdA1 VAL 10 HB -0.03 0.04 0.05 -0.04 2.12 2.14 1ijdA1 VAL 10 HG13 0.35 -0.04 -0.19 -0.04 0.97 1.05 1ijdA1 VAL 10 HG23 0.08 -0.00 -0.20 -0.04 0.95 0.78 1ijdA1 PRO 11 HA 0.21 0.21 0.39 -0.51 4.44 4.74 1ijdA1 PRO 11 HB2 0.35 -0.16 0.28 -0.04 2.28 2.71 1ijdA1 PRO 11 HB3 0.15 0.10 0.14 -0.04 2.02 2.37 1ijdA1 PRO 11 HG2 0.13 0.02 0.13 -0.04 2.03 2.27 1ijdA1 PRO 11 HG3 0.10 0.11 0.08 -0.04 2.03 2.28 1ijdA1 PRO 11 HD2 0.33 0.14 0.27 -0.04 3.68 4.38 1ijdA1 PRO 11 HD3 0.18 0.27 -0.03 -0.04 3.65 4.03 1ijdA1 PRO 12 HA -0.25 -0.06 0.41 -0.51 4.44 4.03 1ijdA1 PRO 12 HB2 -0.59 0.02 0.07 -0.04 2.28 1.75 1ijdA1 PRO 12 HB3 -1.47 0.05 0.20 -0.04 2.02 0.75 1ijdA1 PRO 12 HG2 -0.14 0.02 0.00 -0.04 2.03 1.87 1ijdA1 PRO 12 HG3 -0.22 0.07 0.11 -0.04 2.03 1.94 1ijdA1 PRO 12 HD2 0.11 0.05 0.23 -0.04 3.68 4.04 1ijdA1 PRO 12 HD3 0.30 0.33 0.38 -0.04 3.65 4.62 1ijdA1 ALA 13 H 0.08 0.03 -0.79 -0.55 8.40 7.17 1ijdA1 ALA 13 HA -0.04 0.10 0.41 -0.75 4.34 4.05 1ijdA1 ALA 13 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1ijdA1 PHE 14 H 0.24 0.68 0.06 -0.55 8.34 8.77 1ijdA1 PHE 14 HA 0.03 0.18 0.84 -0.75 4.62 4.91 1ijdA1 PHE 14 HB2 0.03 0.02 0.08 -0.04 3.15 3.24 1ijdA1 PHE 14 HB3 0.04 -0.02 0.08 -0.04 3.06 3.13 1ijdA1 PHE 14 HD2 0.07 0.03 -0.01 -0.04 7.28 7.33 1ijdA1 PHE 14 HE2 0.06 -0.01 -0.06 -0.04 7.38 7.34 1ijdA1 PHE 14 HZ 0.04 0.02 -0.05 -0.04 7.32 7.29 1ijdA1 GLY 15 H -0.26 0.32 -0.07 -0.55 8.43 7.87 1ijdA1 GLY 15 HA2 -0.83 0.07 0.31 -0.51 4.01 3.04 1ijdA1 GLY 15 HA3 -0.15 0.07 0.14 -0.51 4.01 3.56 1ijdA1 LEU 16 H -0.15 0.48 -0.14 -0.55 8.37 8.02 1ijdA1 LEU 16 HA 0.05 0.05 0.48 -0.75 4.35 4.17 1ijdA1 LEU 16 HB2 -0.37 0.05 0.19 -0.04 1.64 1.46 1ijdA1 LEU 16 HB3 -0.15 0.09 0.11 -0.04 1.64 1.66 1ijdA1 LEU 16 HG -0.08 -0.04 -0.07 -0.04 1.64 1.41 1ijdA1 LEU 16 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.87 1ijdA1 LEU 16 HD23 -0.23 0.00 0.01 -0.04 0.89 0.64 1ijdA1 PRO 17 HA -0.02 0.00 0.41 -0.51 4.44 4.32 1ijdA1 PRO 17 HB2 0.01 0.05 -0.07 -0.04 2.28 2.23 1ijdA1 PRO 17 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1ijdA1 PRO 17 HG2 0.02 0.15 -0.01 -0.04 2.03 2.14 1ijdA1 PRO 17 HG3 -0.02 0.07 0.03 -0.04 2.03 2.06 1ijdA1 PRO 17 HD2 -0.09 0.30 -0.89 -0.04 3.68 2.96 1ijdA1 PRO 17 HD3 -0.09 0.12 -0.14 -0.04 3.65 3.50 1ijdA1 LEU 18 H -0.07 0.33 -0.60 -0.55 8.37 7.48 1ijdA1 LEU 18 HA 0.00 0.04 0.62 -0.75 4.35 4.26 1ijdA1 LEU 18 HB2 -0.11 0.20 0.11 -0.04 1.64 1.80 1ijdA1 LEU 18 HB3 -0.13 0.07 0.14 -0.04 1.64 1.68 1ijdA1 LEU 18 HG -0.01 -0.03 -0.15 -0.04 1.64 1.42 1ijdA1 LEU 18 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 1ijdA1 LEU 18 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.85 1ijdA1 MET 19 H -0.00 0.52 0.06 -0.55 8.47 8.50 1ijdA1 MET 19 HA 0.01 -0.02 0.44 -0.75 4.52 4.19 1ijdA1 MET 19 HB2 0.06 0.14 0.24 -0.04 2.15 2.55 1ijdA1 MET 19 HB3 0.05 -0.06 0.01 -0.04 2.03 1.99 1ijdA1 MET 19 HG2 0.03 -0.05 0.08 -0.04 2.63 2.65 1ijdA1 MET 19 HG3 0.12 0.17 0.14 -0.04 2.56 2.94 1ijdA1 MET 19 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1ijdA1 LEU 20 H 0.00 0.65 -0.13 -0.55 8.37 8.34 1ijdA1 LEU 20 HA 0.01 -0.00 0.25 -0.75 4.35 3.85 1ijdA1 LEU 20 HB2 -0.01 0.04 0.08 -0.04 1.64 1.70 1ijdA1 LEU 20 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.58 1ijdA1 LEU 20 HG -0.01 0.08 -0.08 -0.04 1.64 1.59 1ijdA1 LEU 20 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1ijdA1 LEU 20 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 1ijdA1 GLY 21 H 0.00 0.58 -0.21 -0.55 8.43 8.26 1ijdA1 GLY 21 HA2 0.00 -0.03 0.55 -0.51 4.01 4.03 1ijdA1 GLY 21 HA3 0.01 0.13 0.37 -0.51 4.01 4.01 1ijdA1 ALA 22 H 0.01 0.58 -0.10 -0.55 8.40 8.34 1ijdA1 ALA 22 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 1ijdA1 ALA 22 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 1ijdA1 VAL 23 H 0.01 0.57 -0.10 -0.55 8.24 8.17 1ijdA1 VAL 23 HA 0.01 0.01 0.63 -0.75 4.13 4.03 1ijdA1 VAL 23 HB 0.01 0.18 0.18 -0.04 2.12 2.45 1ijdA1 VAL 23 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.80 1ijdA1 VAL 23 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1ijdA1 ALA 24 H 0.00 0.55 -0.03 -0.55 8.40 8.38 1ijdA1 ALA 24 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 1ijdA1 ALA 24 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 1ijdA1 ILE 25 H 0.01 0.62 -0.17 -0.55 8.25 8.16 1ijdA1 ILE 25 HA 0.00 0.00 0.39 -0.75 4.18 3.82 1ijdA1 ILE 25 HB 0.01 0.08 0.20 -0.04 1.89 2.14 1ijdA1 ILE 25 HG12 0.01 -0.00 -0.05 -0.04 1.49 1.41 1ijdA1 ILE 25 HG13 0.01 -0.05 0.02 -0.04 1.21 1.15 1ijdA1 ILE 25 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 1ijdA1 ILE 25 HD13 0.00 0.05 0.02 -0.04 0.88 0.92 1ijdA1 THR 26 H 0.01 0.69 0.01 -0.55 8.28 8.45 1ijdA1 THR 26 HA 0.02 -0.06 0.46 -0.75 4.39 4.05 1ijdA1 THR 26 HB 0.02 0.15 0.26 -0.04 4.32 4.70 1ijdA1 THR 26 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.10 1ijdA1 ALA 27 H 0.02 0.58 -0.30 -0.55 8.40 8.15 1ijdA1 ALA 27 HA 0.09 -0.00 0.42 -0.75 4.34 4.09 1ijdA1 ALA 27 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1ijdA1 LEU 28 H -0.00 0.50 -0.11 -0.55 8.37 8.21 1ijdA1 LEU 28 HA -0.05 0.00 0.47 -0.75 4.35 4.02 1ijdA1 LEU 28 HB2 0.00 0.11 0.21 -0.04 1.64 1.92 1ijdA1 LEU 28 HB3 -0.00 -0.07 0.06 -0.04 1.64 1.60 1ijdA1 LEU 28 HG -0.04 0.27 0.16 -0.04 1.64 1.99 1ijdA1 LEU 28 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 1ijdA1 LEU 28 HD23 -0.09 -0.02 0.00 -0.04 0.89 0.74 1ijdA1 LEU 29 H 0.03 0.60 -0.00 -0.55 8.37 8.46 1ijdA1 LEU 29 HA 0.04 -0.01 0.45 -0.75 4.35 4.07 1ijdA1 LEU 29 HB2 0.03 0.11 0.18 -0.04 1.64 1.92 1ijdA1 LEU 29 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 1ijdA1 LEU 29 HG 0.02 0.15 -0.03 -0.04 1.64 1.74 1ijdA1 LEU 29 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1ijdA1 LEU 29 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1ijdA1 VAL 30 H 0.07 0.68 -0.05 -0.55 8.24 8.39 1ijdA1 VAL 30 HA 0.03 -0.04 0.36 -0.75 4.13 3.73 1ijdA1 VAL 30 HB 0.11 0.11 0.14 -0.04 2.12 2.43 1ijdA1 VAL 30 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 1ijdA1 VAL 30 HG23 0.03 0.02 0.07 -0.04 0.95 1.03 1ijdA1 HIS 31 H 0.31 0.56 -0.27 -0.55 8.41 8.46 1ijdA1 HIS 31 HA 0.08 -0.02 0.55 -0.75 4.63 4.48 1ijdA1 HIS 31 HB2 0.07 0.14 0.27 -0.04 3.26 3.71 1ijdA1 HIS 31 HB3 0.17 -0.06 0.01 -0.04 3.20 3.28 1ijdA1 HIS 31 HD2 0.16 -0.02 -0.01 -0.04 6.97 7.06 1ijdA1 HIS 31 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.66 1ijdA1 ALA 32 H 0.16 0.67 0.12 -0.55 8.40 8.80 1ijdA1 ALA 32 HA 0.07 -0.06 0.41 -0.75 4.34 4.01 1ijdA1 ALA 32 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1ijdA1 ALA 33 H 0.06 0.66 -0.30 -0.55 8.40 8.27 1ijdA1 ALA 33 HA 0.04 0.01 0.35 -0.75 4.34 3.99 1ijdA1 ALA 33 HB3 -0.05 0.00 0.09 -0.04 1.41 1.41 1ijdA1 VAL 34 H 0.01 0.48 0.10 -0.55 8.24 8.28 1ijdA1 VAL 34 HA -0.03 -0.04 0.33 -0.75 4.13 3.63 1ijdA1 VAL 34 HB -0.07 0.20 0.21 -0.04 2.12 2.41 1ijdA1 VAL 34 HG13 -0.31 -0.04 -0.14 -0.04 0.97 0.44 1ijdA1 VAL 34 HG23 -0.04 -0.01 0.10 -0.04 0.95 0.95 1ijdA1 LEU 35 H 0.13 0.64 -0.49 -0.55 8.37 8.11 1ijdA1 LEU 35 HA -0.00 -0.13 0.38 -0.75 4.35 3.84 1ijdA1 LEU 35 HB2 -0.19 -0.03 -0.05 -0.04 1.64 1.33 1ijdA1 LEU 35 HB3 -0.04 0.18 0.06 -0.04 1.64 1.79 1ijdA1 LEU 35 HG -0.23 0.02 -0.10 -0.04 1.64 1.29 1ijdA1 LEU 35 HD13 -0.91 -0.04 -0.04 -0.04 0.93 -0.11 1ijdA1 LEU 35 HD23 -0.16 -0.00 -0.05 -0.04 0.89 0.64 1ijdA1 THR 36 H 0.09 0.74 -0.13 -0.55 8.28 8.43 1ijdA1 THR 36 HA -0.10 0.13 0.76 -0.75 4.39 4.43 1ijdA1 THR 36 HB -0.10 -0.09 0.19 -0.04 4.32 4.28 1ijdA1 THR 36 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 1ijdA1 HIS 37 H 0.09 0.20 -0.17 -0.55 8.41 7.98 1ijdA1 HIS 37 HA -0.04 0.14 0.59 -0.75 4.63 4.56 1ijdA1 HIS 37 HB2 -0.03 -0.02 -0.01 -0.04 3.26 3.16 1ijdA1 HIS 37 HB3 -0.01 -0.07 0.19 -0.04 3.20 3.27 1ijdA1 HIS 37 HD2 -0.00 -0.06 0.03 -0.04 6.97 6.89 1ijdA1 HIS 37 HE1 -0.01 -0.04 -0.05 -0.04 7.75 7.61 1ijdA1 THR 38 H -0.12 0.31 0.04 -0.55 8.28 7.95 1ijdA1 THR 38 HA -0.06 0.18 0.30 -0.75 4.39 4.05 1ijdA1 THR 38 HB -0.83 -0.20 0.26 -0.04 4.32 3.51 1ijdA1 THR 38 HG23 -0.21 0.05 0.01 -0.04 1.22 1.04 1ijdA1 THR 39 H 0.01 0.16 0.15 -0.55 8.28 8.06 1ijdA1 THR 39 HA -0.03 0.27 0.87 -0.75 4.39 4.74 1ijdA1 THR 39 HB 0.05 0.04 0.10 -0.04 4.32 4.47 1ijdA1 THR 39 HG23 0.04 0.02 -0.02 -0.04 1.22 1.22 1ijdA1 TRP 40 H -0.31 0.04 0.06 -0.55 7.97 7.21 1ijdA1 TRP 40 HA 0.08 0.17 0.08 -0.75 4.62 4.20 1ijdA1 TRP 40 HB2 0.05 0.08 0.03 -0.04 3.23 3.35 1ijdA1 TRP 40 HB3 0.04 0.01 0.05 -0.04 3.23 3.30 1ijdA1 TRP 40 HD1 0.03 -0.01 0.10 -0.04 7.22 7.30 1ijdA1 TRP 40 HE1 0.00 0.06 0.06 -0.04 10.20 10.29 1ijdA1 TRP 40 HE3 0.03 0.03 -0.74 -0.04 7.59 6.86 1ijdA1 TRP 40 HZ2 -0.08 0.03 0.01 -0.04 7.44 7.37 1ijdA1 TRP 40 HZ3 -0.26 0.03 -0.05 -0.04 7.13 6.81 1ijdA1 TRP 40 HH2 -0.24 0.03 -0.01 -0.04 7.19 6.92 1ijdA1 TYR 41 H -1.27 0.06 0.00 -0.55 8.29 6.53 1ijdA1 TYR 41 HA -0.08 0.10 0.60 -0.75 4.56 4.42 1ijdA1 TYR 41 HB2 -1.10 0.02 0.04 -0.04 3.06 1.99 1ijdA1 TYR 41 HB3 -0.41 0.04 0.08 -0.04 2.98 2.65 1ijdA1 TYR 41 HD2 -0.08 -0.01 -0.24 -0.04 7.15 6.78 1ijdA1 TYR 41 HE2 0.06 0.03 -0.07 -0.04 6.85 6.84 1ijdA1 ALA 42 H -0.09 0.21 -0.22 -0.55 8.40 7.75 1ijdA1 ALA 42 HA -0.09 0.02 0.30 -0.75 4.34 3.82 1ijdA1 ALA 42 HB3 -0.08 0.05 0.06 -0.04 1.41 1.40 1ijdA1 ALA 43 H 0.11 0.38 -0.33 -0.55 8.40 8.01 1ijdA1 ALA 43 HA 0.08 -0.01 0.40 -0.75 4.34 4.05 1ijdA1 ALA 43 HB3 0.19 0.06 0.09 -0.04 1.41 1.71 1ijdA1 PHE 44 H 0.39 0.46 -0.22 -0.55 8.34 8.42 1ijdA1 PHE 44 HA 0.13 -0.02 0.41 -0.75 4.62 4.39 1ijdA1 PHE 44 HB2 0.29 -0.04 0.21 -0.04 3.15 3.57 1ijdA1 PHE 44 HB3 0.29 0.33 0.26 -0.04 3.06 3.90 1ijdA1 PHE 44 HD2 0.19 -0.00 -0.02 -0.04 7.28 7.41 1ijdA1 PHE 44 HE2 0.11 -0.03 -0.03 -0.04 7.38 7.38 1ijdA1 PHE 44 HZ 0.08 -0.03 -0.03 -0.04 7.32 7.30 1ijdA1 LEU 45 H 0.14 0.27 -0.19 -0.55 8.37 8.04 1ijdA1 LEU 45 HA -0.24 0.01 0.48 -0.75 4.35 3.84 1ijdA1 LEU 45 HB2 -0.03 0.11 0.03 -0.04 1.64 1.71 1ijdA1 LEU 45 HB3 -0.05 -0.07 0.12 -0.04 1.64 1.59 1ijdA1 LEU 45 HG 0.13 0.08 0.00 -0.04 1.64 1.81 1ijdA1 LEU 45 HD13 -0.14 -0.02 -0.03 -0.04 0.93 0.69 1ijdA1 LEU 45 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.91 1ijdA1 GLN 46 H -0.01 0.55 -0.57 -0.55 8.47 7.89 1ijdA1 GLN 46 HA -0.05 0.23 0.98 -0.75 4.36 4.77 1ijdA1 GLN 46 HB2 0.00 0.08 0.08 -0.04 2.15 2.27 1ijdA1 GLN 46 HB3 -0.01 -0.08 0.08 -0.04 2.02 1.98 1ijdA1 GLN 46 HG2 -0.03 0.10 -0.03 -0.04 2.40 2.40 1ijdA1 GLN 46 HG3 -0.02 -0.01 -0.10 -0.04 2.39 2.22 1ijdA1 GLN 46 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.88 1ijdA1 GLN 46 HE22 -0.01 0.03 0.05 -0.04 7.69 7.72