============================================================================= 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. TYR 3 0.840 1.123 -9.010 -3.570 -99.200 -91.000 PHE 30 1.000 -1.984 -2.405 -1.791 -99.200 -91.000 TYR 33 0.840 -6.359 2.755 -0.296 -99.200 -91.000 TRP 43 1.040 4.514 4.542 -1.013 -99.200 -91.000 TRP6 43 1.020 2.565 3.170 -1.145 -99.200 -91.000 TYR 45 0.840 6.737 -6.228 -1.432 -99.200 -91.000 PHE 52 1.000 3.433 -3.288 -1.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oedA1 MET 1 HA -0.07 -0.08 0.22 -0.75 4.52 3.84 2oedA1 MET 1 HB2 -0.19 -0.03 -0.08 -0.04 2.15 1.81 2oedA1 MET 1 HB3 -0.35 0.04 -0.07 -0.04 2.03 1.61 2oedA1 MET 1 HG2 -0.02 -0.02 0.05 -0.04 2.63 2.61 2oedA1 MET 1 HG3 0.04 0.02 0.01 -0.04 2.56 2.59 2oedA1 MET 1 HE3 -0.07 0.01 0.02 -0.04 2.10 2.02 2oedA1 GLN 2 H -0.12 0.11 0.12 -0.55 8.47 8.03 2oedA1 GLN 2 HA 0.05 0.15 0.90 -0.75 4.36 4.70 2oedA1 GLN 2 HB2 -0.01 0.01 0.03 -0.04 2.15 2.14 2oedA1 GLN 2 HB3 0.03 -0.00 0.03 -0.04 2.02 2.04 2oedA1 GLN 2 HG2 -0.00 0.00 0.01 -0.04 2.40 2.36 2oedA1 GLN 2 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.29 2oedA1 GLN 2 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2oedA1 GLN 2 HE22 -0.03 0.00 0.03 -0.04 7.69 7.65 2oedA1 TYR 3 H 0.26 0.72 0.48 -0.55 8.29 9.20 2oedA1 TYR 3 HA 0.24 0.33 1.01 -0.75 4.56 5.38 2oedA1 TYR 3 HB2 0.22 -0.03 0.05 -0.04 3.06 3.25 2oedA1 TYR 3 HB3 0.64 -0.01 0.02 -0.04 2.98 3.59 2oedA1 TYR 3 HD2 0.24 0.05 -0.06 -0.04 7.15 7.34 2oedA1 TYR 3 HE2 0.12 0.10 -0.15 -0.04 6.85 6.88 2oedA1 LYS 4 H 0.42 0.58 0.45 -0.55 8.42 9.32 2oedA1 LYS 4 HA 0.20 0.19 1.15 -0.75 4.32 5.11 2oedA1 LYS 4 HB2 0.10 0.02 -0.02 -0.04 1.87 1.93 2oedA1 LYS 4 HB3 0.12 -0.00 0.14 -0.04 1.79 2.01 2oedA1 LYS 4 HG2 0.03 -0.06 -0.29 -0.04 1.46 1.09 2oedA1 LYS 4 HG3 0.04 0.11 0.08 -0.04 1.46 1.64 2oedA1 LYS 4 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.62 2oedA1 LYS 4 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 2oedA1 LYS 4 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.90 2oedA1 LYS 4 HE3 0.04 0.03 -0.06 -0.04 2.99 2.95 2oedA1 LEU 5 H -0.10 0.78 0.38 -0.55 8.37 8.88 2oedA1 LEU 5 HA -0.19 0.22 0.98 -0.75 4.35 4.61 2oedA1 LEU 5 HB2 -2.08 -0.02 -0.13 -0.04 1.64 -0.63 2oedA1 LEU 5 HB3 -0.64 -0.04 0.02 -0.04 1.64 0.94 2oedA1 LEU 5 HG -0.25 -0.00 -0.55 -0.04 1.64 0.79 2oedA1 LEU 5 HD13 -0.28 0.01 -0.20 -0.04 0.93 0.43 2oedA1 LEU 5 HD23 -0.17 -0.01 -0.17 -0.04 0.89 0.50 2oedA1 VAL 6 H -0.08 0.67 0.34 -0.55 8.24 8.63 2oedA1 VAL 6 HA -0.06 0.20 1.05 -0.75 4.13 4.57 2oedA1 VAL 6 HB -0.04 -0.03 0.24 -0.04 2.12 2.24 2oedA1 VAL 6 HG13 -0.04 0.00 -0.07 -0.04 0.97 0.81 2oedA1 VAL 6 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 2oedA1 ILE 7 H -0.06 0.74 0.31 -0.55 8.25 8.69 2oedA1 ILE 7 HA -0.15 0.12 0.95 -0.75 4.18 4.34 2oedA1 ILE 7 HB -0.01 -0.08 -0.00 -0.04 1.89 1.75 2oedA1 ILE 7 HG12 0.06 0.02 -0.21 -0.04 1.49 1.31 2oedA1 ILE 7 HG13 -0.07 -0.08 -0.50 -0.04 1.21 0.52 2oedA1 ILE 7 HG23 -0.06 0.00 -0.18 -0.04 0.93 0.65 2oedA1 ILE 7 HD13 0.13 -0.00 -0.28 -0.04 0.88 0.69 2oedA1 ASN 8 H -0.13 0.72 0.23 -0.55 8.53 8.80 2oedA1 ASN 8 HA -0.05 0.19 1.05 -0.75 4.76 5.19 2oedA1 ASN 8 HB2 -0.08 0.02 0.26 -0.04 2.88 3.03 2oedA1 ASN 8 HB3 -0.05 -0.00 0.19 -0.04 2.79 2.88 2oedA1 ASN 8 HD21 -0.04 0.08 0.06 -0.04 7.03 7.09 2oedA1 ASN 8 HD22 -0.04 -0.02 -0.08 -0.04 7.74 7.57 2oedA1 GLY 9 H -0.05 0.48 0.04 -0.55 8.43 8.36 2oedA1 GLY 9 HA2 -0.06 -0.03 0.70 -0.51 4.01 4.12 2oedA1 GLY 9 HA3 -0.05 0.05 0.36 -0.51 4.01 3.86 2oedA1 LYS 10 H -0.03 0.13 0.18 -0.55 8.42 8.15 2oedA1 LYS 10 HA -0.02 0.11 0.42 -0.75 4.32 4.08 2oedA1 LYS 10 HB2 -0.02 -0.06 0.15 -0.04 1.87 1.91 2oedA1 LYS 10 HB3 -0.01 0.06 -0.04 -0.04 1.79 1.75 2oedA1 LYS 10 HG2 -0.01 0.04 0.06 -0.04 1.46 1.51 2oedA1 LYS 10 HG3 -0.02 -0.09 0.10 -0.04 1.46 1.41 2oedA1 LYS 10 HD2 -0.01 0.05 0.09 -0.04 1.69 1.78 2oedA1 LYS 10 HD3 -0.01 -0.00 0.08 -0.04 1.68 1.70 2oedA1 LYS 10 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 2oedA1 LYS 10 HE3 -0.01 0.02 0.04 -0.04 2.99 3.01 2oedA1 THR 11 H -0.02 -0.08 -0.06 -0.55 8.28 7.57 2oedA1 THR 11 HA -0.01 0.26 0.90 -0.75 4.39 4.79 2oedA1 THR 11 HB -0.02 -0.07 0.01 -0.04 4.32 4.21 2oedA1 THR 11 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.06 2oedA1 LEU 12 H -0.02 -0.09 -0.03 -0.55 8.37 7.68 2oedA1 LEU 12 HA -0.01 0.22 0.89 -0.75 4.35 4.70 2oedA1 LEU 12 HB2 -0.02 0.08 -0.04 -0.04 1.64 1.62 2oedA1 LEU 12 HB3 -0.03 -0.08 0.09 -0.04 1.64 1.57 2oedA1 LEU 12 HG -0.00 -0.05 -0.35 -0.04 1.64 1.20 2oedA1 LEU 12 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2oedA1 LEU 12 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.73 2oedA1 LYS 13 H -0.01 0.27 0.15 -0.55 8.42 8.28 2oedA1 LYS 13 HA -0.02 0.26 0.95 -0.75 4.32 4.75 2oedA1 LYS 13 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 2oedA1 LYS 13 HB3 -0.02 0.01 0.09 -0.04 1.79 1.83 2oedA1 LYS 13 HG2 -0.03 0.01 -0.11 -0.04 1.46 1.29 2oedA1 LYS 13 HG3 -0.02 -0.07 -0.68 -0.04 1.46 0.65 2oedA1 LYS 13 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 2oedA1 LYS 13 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 2oedA1 LYS 13 HE2 -0.02 0.08 -0.08 -0.04 2.99 2.93 2oedA1 LYS 13 HE3 -0.02 0.06 -0.22 -0.04 2.99 2.77 2oedA1 GLY 14 H -0.02 0.59 0.37 -0.55 8.43 8.83 2oedA1 GLY 14 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 2oedA1 GLY 14 HA3 0.01 0.11 0.72 -0.51 4.01 4.34 2oedA1 GLU 15 H 0.01 0.27 0.26 -0.55 8.60 8.59 2oedA1 GLU 15 HA -0.04 0.27 1.05 -0.75 4.29 4.82 2oedA1 GLU 15 HB2 -0.00 -0.04 0.03 -0.04 2.09 2.04 2oedA1 GLU 15 HB3 -0.01 0.07 0.05 -0.04 1.99 2.06 2oedA1 GLU 15 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 2oedA1 GLU 15 HG3 -0.01 -0.10 -0.35 -0.04 2.34 1.85 2oedA1 THR 16 H -0.08 0.67 0.44 -0.55 8.28 8.77 2oedA1 THR 16 HA -0.01 0.14 0.67 -0.75 4.39 4.44 2oedA1 THR 16 HB -0.05 0.06 -0.12 -0.04 4.32 4.17 2oedA1 THR 16 HG23 -0.49 -0.00 -0.13 -0.04 1.22 0.55 2oedA1 THR 17 H 0.04 0.23 0.24 -0.55 8.28 8.24 2oedA1 THR 17 HA 0.25 0.19 1.02 -0.75 4.39 5.10 2oedA1 THR 17 HB 0.12 0.10 0.12 -0.04 4.32 4.63 2oedA1 THR 17 HG23 0.06 -0.03 -0.21 -0.04 1.22 1.00 2oedA1 THR 18 H 0.27 0.73 0.38 -0.55 8.28 9.11 2oedA1 THR 18 HA 0.02 0.10 0.66 -0.75 4.39 4.42 2oedA1 THR 18 HB -0.17 0.03 -0.27 -0.04 4.32 3.87 2oedA1 THR 18 HG23 -0.68 0.00 -0.18 -0.04 1.22 0.32 2oedA1 LYS 19 H -0.00 0.16 0.19 -0.55 8.42 8.21 2oedA1 LYS 19 HA 0.12 0.33 1.06 -0.75 4.32 5.08 2oedA1 LYS 19 HB2 0.02 -0.04 0.02 -0.04 1.87 1.83 2oedA1 LYS 19 HB3 0.04 0.10 0.01 -0.04 1.79 1.90 2oedA1 LYS 19 HG2 0.03 -0.13 -0.03 -0.04 1.46 1.29 2oedA1 LYS 19 HG3 0.02 0.01 -0.00 -0.04 1.46 1.44 2oedA1 LYS 19 HD2 0.04 0.00 -0.14 -0.04 1.69 1.55 2oedA1 LYS 19 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.58 2oedA1 LYS 19 HE2 0.02 0.01 -0.06 -0.04 2.99 2.91 2oedA1 LYS 19 HE3 0.02 0.03 -0.13 -0.04 2.99 2.87 2oedA1 ALA 20 H 0.21 0.81 0.31 -0.55 8.40 9.19 2oedA1 ALA 20 HA 0.01 0.06 0.61 -0.75 4.34 4.26 2oedA1 ALA 20 HB3 -0.10 -0.01 -0.13 -0.04 1.41 1.13 2oedA1 VAL 21 H 0.01 0.11 0.15 -0.55 8.24 7.96 2oedA1 VAL 21 HA 0.07 0.23 0.58 -0.75 4.13 4.25 2oedA1 VAL 21 HB 0.02 0.02 0.09 -0.04 2.12 2.22 2oedA1 VAL 21 HG13 0.01 0.01 0.03 -0.04 0.97 0.99 2oedA1 VAL 21 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.91 2oedA1 ASP 22 H -0.00 0.09 -0.06 -0.55 8.40 7.88 2oedA1 ASP 22 HA 0.12 0.25 0.51 -0.75 4.63 4.76 2oedA1 ASP 22 HB2 0.00 -0.08 0.16 -0.04 2.71 2.75 2oedA1 ASP 22 HB3 0.02 0.23 -0.10 -0.04 2.70 2.81 2oedA1 ALA 23 H -0.00 0.25 0.12 -0.55 8.40 8.23 2oedA1 ALA 23 HA -0.57 0.16 0.42 -0.75 4.34 3.60 2oedA1 ALA 23 HB3 -0.22 0.05 0.04 -0.04 1.41 1.24 2oedA1 GLU 24 H -0.10 0.13 -0.11 -0.55 8.60 7.97 2oedA1 GLU 24 HA -0.13 0.14 0.47 -0.75 4.29 4.02 2oedA1 GLU 24 HB2 -0.08 0.08 0.07 -0.04 2.09 2.11 2oedA1 GLU 24 HB3 -0.07 -0.00 0.09 -0.04 1.99 1.97 2oedA1 GLU 24 HG2 -0.07 -0.06 -0.04 -0.04 2.34 2.13 2oedA1 GLU 24 HG3 -0.09 0.04 -0.32 -0.04 2.34 1.94 2oedA1 THR 25 H -0.14 0.07 -0.37 -0.55 8.28 7.30 2oedA1 THR 25 HA -0.14 0.12 0.41 -0.75 4.39 4.02 2oedA1 THR 25 HB -0.13 0.00 0.11 -0.04 4.32 4.27 2oedA1 THR 25 HG23 -0.11 0.03 -0.02 -0.04 1.22 1.08 2oedA1 ALA 26 H -0.34 0.30 -0.26 -0.55 8.40 7.55 2oedA1 ALA 26 HA -0.50 0.08 0.35 -0.75 4.34 3.51 2oedA1 ALA 26 HB3 -0.65 0.04 -0.02 -0.04 1.41 0.74 2oedA1 GLU 27 H -0.33 0.55 -0.23 -0.55 8.60 8.04 2oedA1 GLU 27 HA -0.63 0.02 0.34 -0.75 4.29 3.26 2oedA1 GLU 27 HB2 -0.12 0.02 0.06 -0.04 2.09 2.01 2oedA1 GLU 27 HB3 -0.20 0.10 0.12 -0.04 1.99 1.97 2oedA1 GLU 27 HG2 -0.35 -0.01 -0.27 -0.04 2.34 1.67 2oedA1 GLU 27 HG3 -0.39 -0.02 -0.03 -0.04 2.34 1.86 2oedA1 LYS 28 H -0.24 0.47 -0.24 -0.55 8.42 7.86 2oedA1 LYS 28 HA -0.18 0.02 0.43 -0.75 4.32 3.84 2oedA1 LYS 28 HB2 -0.15 0.11 0.16 -0.04 1.87 1.95 2oedA1 LYS 28 HB3 -0.11 -0.01 -0.01 -0.04 1.79 1.61 2oedA1 LYS 28 HG2 -0.11 -0.02 0.03 -0.04 1.46 1.32 2oedA1 LYS 28 HG3 -0.14 0.03 0.05 -0.04 1.46 1.36 2oedA1 LYS 28 HD2 -0.10 -0.02 -0.03 -0.04 1.69 1.50 2oedA1 LYS 28 HD3 -0.08 0.00 -0.01 -0.04 1.68 1.55 2oedA1 LYS 28 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 2oedA1 LYS 28 HE3 -0.09 -0.01 -0.03 -0.04 2.99 2.83 2oedA1 ALA 29 H -0.27 0.41 -0.28 -0.55 8.40 7.71 2oedA1 ALA 29 HA -0.10 0.03 0.45 -0.75 4.34 3.96 2oedA1 ALA 29 HB3 -0.31 0.03 0.08 -0.04 1.41 1.16 2oedA1 PHE 30 H -0.32 0.64 -0.14 -0.55 8.34 7.96 2oedA1 PHE 30 HA 0.06 0.03 0.43 -0.75 4.62 4.37 2oedA1 PHE 30 HB2 -0.35 0.09 0.06 -0.04 3.15 2.91 2oedA1 PHE 30 HB3 0.24 -0.05 -0.10 -0.04 3.06 3.11 2oedA1 PHE 30 HD2 -0.58 -0.02 -0.19 -0.04 7.28 6.45 2oedA1 PHE 30 HE2 0.02 0.01 -0.34 -0.04 7.38 7.03 2oedA1 PHE 30 HZ 0.08 0.07 -0.36 -0.04 7.32 7.07 2oedA1 LYS 31 H -0.14 0.73 -0.11 -0.55 8.42 8.35 2oedA1 LYS 31 HA 0.02 0.02 0.45 -0.75 4.32 4.05 2oedA1 LYS 31 HB2 -0.18 0.08 0.13 -0.04 1.87 1.85 2oedA1 LYS 31 HB3 -0.17 -0.03 0.03 -0.04 1.79 1.57 2oedA1 LYS 31 HG2 -0.85 -0.03 0.00 -0.04 1.46 0.54 2oedA1 LYS 31 HG3 -0.45 -0.04 -0.08 -0.04 1.46 0.85 2oedA1 LYS 31 HD2 -0.41 -0.00 -0.02 -0.04 1.69 1.21 2oedA1 LYS 31 HD3 -0.68 -0.00 -0.01 -0.04 1.68 0.94 2oedA1 LYS 31 HE2 -1.98 -0.00 -0.06 -0.04 2.99 0.91 2oedA1 LYS 31 HE3 -1.40 -0.02 -0.07 -0.04 2.99 1.47 2oedA1 GLN 32 H 0.00 0.52 -0.24 -0.55 8.47 8.21 2oedA1 GLN 32 HA 0.03 0.02 0.49 -0.75 4.36 4.14 2oedA1 GLN 32 HB2 -0.01 0.03 0.11 -0.04 2.15 2.24 2oedA1 GLN 32 HB3 0.04 0.13 0.15 -0.04 2.02 2.29 2oedA1 GLN 32 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 2oedA1 GLN 32 HG3 0.04 -0.02 -0.16 -0.04 2.39 2.21 2oedA1 GLN 32 HE21 0.01 -0.06 0.07 -0.04 6.97 6.95 2oedA1 GLN 32 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2oedA1 TYR 33 H 0.24 0.50 -0.18 -0.55 8.29 8.30 2oedA1 TYR 33 HA 0.07 0.01 0.39 -0.75 4.56 4.28 2oedA1 TYR 33 HB2 0.13 0.01 0.08 -0.04 3.06 3.23 2oedA1 TYR 33 HB3 0.23 0.08 0.18 -0.04 2.98 3.43 2oedA1 TYR 33 HD2 0.12 0.03 -0.10 -0.04 7.15 7.15 2oedA1 TYR 33 HE2 0.03 -0.02 -0.12 -0.04 6.85 6.69 2oedA1 ALA 34 H 0.36 0.65 -0.19 -0.55 8.40 8.68 2oedA1 ALA 34 HA -0.03 -0.03 0.38 -0.75 4.34 3.90 2oedA1 ALA 34 HB3 0.37 0.03 0.04 -0.04 1.41 1.81 2oedA1 ASN 35 H 0.09 0.54 -0.17 -0.55 8.53 8.44 2oedA1 ASN 35 HA 0.03 0.04 0.42 -0.75 4.76 4.51 2oedA1 ASN 35 HB2 0.03 0.09 0.18 -0.04 2.88 3.14 2oedA1 ASN 35 HB3 0.02 -0.05 -0.00 -0.04 2.79 2.71 2oedA1 ASN 35 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.95 2oedA1 ASN 35 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.63 2oedA1 ASP 36 H -0.01 0.66 -0.12 -0.55 8.40 8.38 2oedA1 ASP 36 HA -0.02 0.01 0.44 -0.75 4.63 4.30 2oedA1 ASP 36 HB2 -0.05 0.11 0.12 -0.04 2.71 2.85 2oedA1 ASP 36 HB3 -0.03 -0.06 0.04 -0.04 2.70 2.60 2oedA1 ASN 37 H -0.14 0.35 -0.50 -0.55 8.53 7.69 2oedA1 ASN 37 HA -0.10 0.11 0.69 -0.75 4.76 4.70 2oedA1 ASN 37 HB2 -0.34 0.07 0.08 -0.04 2.88 2.66 2oedA1 ASN 37 HB3 -0.18 -0.10 0.12 -0.04 2.79 2.59 2oedA1 ASN 37 HD21 -1.05 0.37 -0.01 -0.04 7.03 6.30 2oedA1 ASN 37 HD22 -0.47 -0.09 -0.06 -0.04 7.74 7.08 2oedA1 GLY 38 H -0.04 0.44 -0.36 -0.55 8.43 7.92 2oedA1 GLY 38 HA2 -0.01 0.05 0.28 -0.51 4.01 3.81 2oedA1 GLY 38 HA3 -0.02 0.01 0.41 -0.51 4.01 3.89 2oedA1 VAL 39 H -0.02 0.57 -0.16 -0.55 8.24 8.08 2oedA1 VAL 39 HA -0.01 0.03 0.67 -0.75 4.13 4.07 2oedA1 VAL 39 HB 0.01 0.00 0.04 -0.04 2.12 2.13 2oedA1 VAL 39 HG13 -0.07 -0.04 -0.27 -0.04 0.97 0.55 2oedA1 VAL 39 HG23 -0.05 0.01 -0.13 -0.04 0.95 0.73 2oedA1 ASP 40 H 0.01 0.17 0.02 -0.55 8.40 8.05 2oedA1 ASP 40 HA 0.11 0.15 0.76 -0.75 4.63 4.89 2oedA1 ASP 40 HB2 0.04 0.05 -0.12 -0.04 2.71 2.64 2oedA1 ASP 40 HB3 0.03 -0.01 0.17 -0.04 2.70 2.84 2oedA1 GLY 41 H 0.11 0.16 -0.09 -0.55 8.43 8.07 2oedA1 GLY 41 HA2 0.00 0.24 0.90 -0.51 4.01 4.64 2oedA1 GLY 41 HA3 -0.10 -0.00 0.10 -0.51 4.01 3.49 2oedA1 VAL 42 H -0.06 0.53 0.36 -0.55 8.24 8.52 2oedA1 VAL 42 HA 0.22 0.20 0.96 -0.75 4.13 4.76 2oedA1 VAL 42 HB 0.09 0.02 0.11 -0.04 2.12 2.31 2oedA1 VAL 42 HG13 0.07 0.01 -0.04 -0.04 0.97 0.96 2oedA1 VAL 42 HG23 0.00 0.03 0.09 -0.04 0.95 1.03 2oedA1 TRP 43 H 0.45 0.16 0.21 -0.55 7.97 8.23 2oedA1 TRP 43 HA 0.09 0.40 1.06 -0.75 4.62 5.42 2oedA1 TRP 43 HB2 0.10 -0.04 0.06 -0.04 3.23 3.30 2oedA1 TRP 43 HB3 0.18 0.02 -0.09 -0.04 3.23 3.30 2oedA1 TRP 43 HD1 0.05 0.03 -0.09 -0.04 7.22 7.16 2oedA1 TRP 43 HE1 0.03 0.04 -0.13 -0.04 10.20 10.10 2oedA1 TRP 43 HE3 0.25 0.03 -0.10 -0.04 7.59 7.72 2oedA1 TRP 43 HZ2 0.04 0.04 -0.12 -0.04 7.44 7.36 2oedA1 TRP 43 HZ3 -0.11 -0.03 -0.17 -0.04 7.13 6.78 2oedA1 TRP 43 HH2 0.05 0.07 -0.32 -0.04 7.19 6.95 2oedA1 THR 44 H 0.24 0.54 0.41 -0.55 8.28 8.93 2oedA1 THR 44 HA 0.20 0.15 0.83 -0.75 4.39 4.81 2oedA1 THR 44 HB 0.06 -0.01 0.06 -0.04 4.32 4.39 2oedA1 THR 44 HG23 0.06 0.01 -0.15 -0.04 1.22 1.09 2oedA1 TYR 45 H 0.14 0.25 0.18 -0.55 8.29 8.31 2oedA1 TYR 45 HA -0.22 0.29 0.87 -0.75 4.56 4.74 2oedA1 TYR 45 HB2 -0.23 0.06 -0.13 -0.04 3.06 2.71 2oedA1 TYR 45 HB3 -0.08 -0.02 0.03 -0.04 2.98 2.88 2oedA1 TYR 45 HD2 -0.84 0.04 -0.22 -0.04 7.15 6.09 2oedA1 TYR 45 HE2 -0.09 0.01 -0.18 -0.04 6.85 6.54 2oedA1 ASP 46 H -0.60 0.67 0.18 -0.55 8.40 8.09 2oedA1 ASP 46 HA -0.34 0.17 1.00 -0.75 4.63 4.71 2oedA1 ASP 46 HB2 -0.16 0.09 0.02 -0.04 2.71 2.62 2oedA1 ASP 46 HB3 -0.22 -0.00 0.21 -0.04 2.70 2.64 2oedA1 ASP 47 H -0.39 0.27 0.11 -0.55 8.40 7.84 2oedA1 ASP 47 HA -0.36 0.09 0.46 -0.75 4.63 4.07 2oedA1 ASP 47 HB2 -0.02 0.02 0.10 -0.04 2.71 2.78 2oedA1 ASP 47 HB3 -0.05 0.04 0.03 -0.04 2.70 2.68 2oedA1 ALA 48 H -0.15 0.05 -0.18 -0.55 8.40 7.57 2oedA1 ALA 48 HA -0.05 0.15 0.52 -0.75 4.34 4.21 2oedA1 ALA 48 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 2oedA1 THR 49 H -0.14 0.03 -0.23 -0.55 8.28 7.40 2oedA1 THR 49 HA -0.04 0.26 0.83 -0.75 4.39 4.68 2oedA1 THR 49 HB -0.03 0.05 0.09 -0.04 4.32 4.39 2oedA1 THR 49 HG23 -0.05 -0.02 -0.12 -0.04 1.22 1.00 2oedA1 LYS 50 H -0.12 0.12 -0.20 -0.55 8.42 7.67 2oedA1 LYS 50 HA 0.17 -0.04 0.33 -0.75 4.32 4.03 2oedA1 LYS 50 HB2 -0.03 0.19 0.15 -0.04 1.87 2.13 2oedA1 LYS 50 HB3 -0.10 -0.07 0.15 -0.04 1.79 1.72 2oedA1 LYS 50 HG2 -0.04 -0.04 -0.43 -0.04 1.46 0.91 2oedA1 LYS 50 HG3 -0.13 0.02 -0.09 -0.04 1.46 1.22 2oedA1 LYS 50 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.59 2oedA1 LYS 50 HD3 0.14 -0.04 0.08 -0.04 1.68 1.82 2oedA1 LYS 50 HE2 -0.00 0.16 0.03 -0.04 2.99 3.13 2oedA1 LYS 50 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2oedA1 THR 51 H -0.14 0.20 -0.08 -0.55 8.28 7.72 2oedA1 THR 51 HA 0.24 0.29 1.11 -0.75 4.39 5.27 2oedA1 THR 51 HB -0.03 -0.14 -0.02 -0.04 4.32 4.10 2oedA1 THR 51 HG23 0.04 -0.00 -0.22 -0.04 1.22 0.99 2oedA1 PHE 52 H 0.41 0.78 0.43 -0.55 8.34 9.40 2oedA1 PHE 52 HA 0.30 0.25 0.99 -0.75 4.62 5.41 2oedA1 PHE 52 HB2 0.08 0.01 0.15 -0.04 3.15 3.35 2oedA1 PHE 52 HB3 0.43 0.03 0.02 -0.04 3.06 3.50 2oedA1 PHE 52 HD2 0.47 0.12 -0.06 -0.04 7.28 7.76 2oedA1 PHE 52 HE2 -0.05 -0.01 -0.12 -0.04 7.38 7.17 2oedA1 PHE 52 HZ -0.50 0.01 -0.06 -0.04 7.32 6.73 2oedA1 THR 53 H 0.22 0.50 0.36 -0.55 8.28 8.80 2oedA1 THR 53 HA -0.08 0.29 1.06 -0.75 4.39 4.91 2oedA1 THR 53 HB -0.01 -0.08 0.04 -0.04 4.32 4.24 2oedA1 THR 53 HG23 -0.07 0.01 -0.12 -0.04 1.22 1.00 2oedA1 VAL 54 H -0.29 0.60 0.33 -0.55 8.24 8.34 2oedA1 VAL 54 HA -0.66 0.41 1.08 -0.75 4.13 4.20 2oedA1 VAL 54 HB -2.04 0.00 -0.16 -0.04 2.12 -0.12 2oedA1 VAL 54 HG13 -0.40 0.01 -0.02 -0.04 0.97 0.51 2oedA1 VAL 54 HG23 -0.70 0.01 -0.30 -0.04 0.95 -0.08 2oedA1 THR 55 H -0.27 0.58 0.28 -0.55 8.28 8.32 2oedA1 THR 55 HA -0.12 0.34 1.01 -0.75 4.39 4.86 2oedA1 THR 55 HB -0.08 0.01 -0.03 -0.04 4.32 4.17 2oedA1 THR 55 HG23 -0.06 0.03 0.07 -0.04 1.22 1.22 2oedA1 GLU 56 H -0.07 0.58 0.19 -0.55 8.60 8.74 2oedA1 GLU 56 HA -0.04 0.25 0.75 -0.75 4.29 4.50 2oedA1 GLU 56 HB2 -0.04 -0.05 0.19 -0.04 2.09 2.15 2oedA1 GLU 56 HB3 -0.02 0.07 0.14 -0.04 1.99 2.14 2oedA1 GLU 56 HG2 -0.03 0.27 -0.26 -0.04 2.34 2.27 2oedA1 GLU 56 HG3 -0.07 -0.03 -0.19 -0.04 2.34 2.01