============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 5 1.000 44.440 6.128 18.413 -99.200 -91.000 TRP 24 1.040 28.927 22.447 24.333 -99.200 -91.000 TRP6 24 1.020 26.595 22.410 23.965 -99.200 -91.000 TYR 54 0.840 45.050 12.047 23.890 -99.200 -91.000 TRP 70 1.040 48.714 9.635 16.573 -99.200 -91.000 TRP6 70 1.020 47.049 10.365 18.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o82A1 MET 1 HA -0.04 0.02 0.13 -0.75 4.52 3.88 1o82A1 MET 1 HB2 0.10 0.12 0.03 -0.04 2.15 2.36 1o82A1 MET 1 HB3 0.02 -0.09 -0.08 -0.04 2.03 1.83 1o82A1 MET 1 HG2 -0.03 -0.04 -0.03 -0.04 2.63 2.49 1o82A1 MET 1 HG3 0.39 0.16 0.02 -0.04 2.56 3.09 1o82A1 MET 1 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.01 1o82A1 ALA 2 H 0.08 0.48 -0.10 -0.55 8.40 8.31 1o82A1 ALA 2 HA 0.02 0.07 0.56 -0.75 4.34 4.24 1o82A1 ALA 2 HB3 0.04 0.00 0.15 -0.04 1.41 1.55 1o82A1 LYS 3 H 0.03 0.71 0.31 -0.55 8.42 8.91 1o82A1 LYS 3 HA -0.03 0.03 0.43 -0.75 4.32 4.00 1o82A1 LYS 3 HB2 0.02 -0.03 0.12 -0.04 1.87 1.94 1o82A1 LYS 3 HB3 0.03 0.04 0.11 -0.04 1.79 1.93 1o82A1 LYS 3 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.27 1o82A1 LYS 3 HG3 -0.03 -0.02 0.08 -0.04 1.46 1.45 1o82A1 LYS 3 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1o82A1 LYS 3 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1o82A1 LYS 3 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1o82A1 LYS 3 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1o82A1 GLU 4 H -0.19 0.68 -0.18 -0.55 8.60 8.36 1o82A1 GLU 4 HA -0.32 0.16 0.73 -0.75 4.29 4.12 1o82A1 GLU 4 HB2 -0.93 0.17 -0.00 -0.04 2.09 1.29 1o82A1 GLU 4 HB3 -0.82 -0.05 0.06 -0.04 1.99 1.14 1o82A1 GLU 4 HG2 -0.11 -0.02 -0.04 -0.04 2.34 2.12 1o82A1 GLU 4 HG3 -0.10 -0.03 -0.02 -0.04 2.34 2.14 1o82A1 PHE 5 H -0.11 0.18 -0.31 -0.55 8.34 7.55 1o82A1 PHE 5 HA -0.15 0.16 0.83 -0.75 4.62 4.71 1o82A1 PHE 5 HB2 -0.22 0.14 0.06 -0.04 3.15 3.08 1o82A1 PHE 5 HB3 -0.14 0.01 0.14 -0.04 3.06 3.03 1o82A1 PHE 5 HD2 -0.47 0.03 -0.10 -0.04 7.28 6.69 1o82A1 PHE 5 HE2 -1.17 0.02 -0.15 -0.04 7.38 6.03 1o82A1 PHE 5 HZ -0.12 -0.02 -0.05 -0.04 7.32 7.08 1o82A1 GLY 6 H -0.03 0.29 -0.07 -0.55 8.43 8.06 1o82A1 GLY 6 HA2 -0.01 0.13 0.37 -0.51 4.01 3.99 1o82A1 GLY 6 HA3 -0.01 -0.03 0.42 -0.51 4.01 3.88 1o82A1 ILE 7 H 0.04 0.53 -0.15 -0.55 8.25 8.11 1o82A1 ILE 7 HA 0.01 0.13 0.72 -0.75 4.18 4.29 1o82A1 ILE 7 HB 0.02 0.02 -0.14 -0.04 1.89 1.75 1o82A1 ILE 7 HG12 0.00 -0.09 -0.27 -0.04 1.49 1.09 1o82A1 ILE 7 HG13 0.05 0.10 -0.36 -0.04 1.21 0.96 1o82A1 ILE 7 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 1o82A1 ILE 7 HD13 -0.09 0.02 -0.16 -0.04 0.88 0.60 1o82A1 PRO 8 HA 0.01 0.11 0.33 -0.51 4.44 4.38 1o82A1 PRO 8 HB2 0.01 -0.21 0.01 -0.04 2.28 2.05 1o82A1 PRO 8 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 1o82A1 PRO 8 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 1o82A1 PRO 8 HG3 0.01 0.14 0.12 -0.04 2.03 2.26 1o82A1 PRO 8 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 1o82A1 PRO 8 HD3 0.01 0.43 0.35 -0.04 3.65 4.40 1o82A1 ALA 9 H 0.02 0.19 0.17 -0.55 8.40 8.23 1o82A1 ALA 9 HA 0.03 0.14 0.32 -0.75 4.34 4.08 1o82A1 ALA 9 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1o82A1 ALA 10 H 0.01 0.10 -0.19 -0.55 8.40 7.78 1o82A1 ALA 10 HA 0.01 0.09 0.39 -0.75 4.34 4.08 1o82A1 ALA 10 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1o82A1 VAL 11 H 0.01 0.16 -0.23 -0.55 8.24 7.63 1o82A1 VAL 11 HA 0.01 0.08 0.50 -0.75 4.13 3.96 1o82A1 VAL 11 HB 0.01 0.13 0.06 -0.04 2.12 2.27 1o82A1 VAL 11 HG13 0.01 0.00 -0.16 -0.04 0.97 0.77 1o82A1 VAL 11 HG23 0.01 -0.00 0.01 -0.04 0.95 0.92 1o82A1 ALA 12 H 0.02 0.66 -0.13 -0.55 8.40 8.40 1o82A1 ALA 12 HA 0.02 0.02 0.27 -0.75 4.34 3.90 1o82A1 ALA 12 HB3 0.04 0.03 -0.06 -0.04 1.41 1.38 1o82A1 GLY 13 H 0.02 0.69 -0.15 -0.55 8.43 8.44 1o82A1 GLY 13 HA2 0.02 -0.00 0.40 -0.51 4.01 3.92 1o82A1 GLY 13 HA3 0.02 0.09 0.27 -0.51 4.01 3.87 1o82A1 THR 14 H 0.01 0.41 -0.34 -0.55 8.28 7.81 1o82A1 THR 14 HA 0.00 0.01 0.43 -0.75 4.39 4.08 1o82A1 THR 14 HB 0.01 0.14 0.16 -0.04 4.32 4.58 1o82A1 THR 14 HG23 -0.00 -0.03 -0.07 -0.04 1.22 1.08 1o82A1 VAL 15 H 0.01 0.62 -0.16 -0.55 8.24 8.16 1o82A1 VAL 15 HA 0.01 -0.03 0.34 -0.75 4.13 3.70 1o82A1 VAL 15 HB 0.02 0.18 0.13 -0.04 2.12 2.41 1o82A1 VAL 15 HG13 0.03 -0.03 -0.15 -0.04 0.97 0.78 1o82A1 VAL 15 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 1o82A1 LEU 16 H 0.02 0.61 -0.14 -0.55 8.37 8.32 1o82A1 LEU 16 HA 0.02 0.01 0.40 -0.75 4.35 4.03 1o82A1 LEU 16 HB2 0.02 0.06 0.07 -0.04 1.64 1.76 1o82A1 LEU 16 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 1o82A1 LEU 16 HG 0.05 0.23 -0.00 -0.04 1.64 1.87 1o82A1 LEU 16 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.82 1o82A1 LEU 16 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 1o82A1 ASN 17 H 0.01 0.57 -0.28 -0.55 8.53 8.28 1o82A1 ASN 17 HA -0.00 0.01 0.48 -0.75 4.76 4.49 1o82A1 ASN 17 HB2 -0.00 0.16 0.21 -0.04 2.88 3.20 1o82A1 ASN 17 HB3 -0.01 -0.06 0.01 -0.04 2.79 2.69 1o82A1 ASN 17 HD21 -0.00 -0.06 -0.05 -0.04 7.03 6.88 1o82A1 ASN 17 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.62 1o82A1 VAL 18 H -0.00 0.55 -0.18 -0.55 8.24 8.05 1o82A1 VAL 18 HA -0.03 0.02 0.37 -0.75 4.13 3.74 1o82A1 VAL 18 HB 0.01 0.17 0.11 -0.04 2.12 2.37 1o82A1 VAL 18 HG13 -0.01 -0.04 -0.17 -0.04 0.97 0.72 1o82A1 VAL 18 HG23 -0.02 0.06 -0.01 -0.04 0.95 0.94 1o82A1 VAL 19 H 0.01 0.53 -0.17 -0.55 8.24 8.06 1o82A1 VAL 19 HA 0.02 -0.02 0.37 -0.75 4.13 3.75 1o82A1 VAL 19 HB 0.02 0.14 0.16 -0.04 2.12 2.39 1o82A1 VAL 19 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1o82A1 VAL 19 HG23 0.04 0.03 -0.02 -0.04 0.95 0.96 1o82A1 GLU 20 H 0.00 0.60 -0.12 -0.55 8.60 8.54 1o82A1 GLU 20 HA -0.00 0.04 0.40 -0.75 4.29 3.97 1o82A1 GLU 20 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 1o82A1 GLU 20 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.94 1o82A1 GLU 20 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.30 1o82A1 GLU 20 HG3 -0.00 0.09 0.06 -0.04 2.34 2.44 1o82A1 ALA 21 H -0.01 0.47 -0.26 -0.55 8.40 8.04 1o82A1 ALA 21 HA -0.02 0.08 0.61 -0.75 4.34 4.25 1o82A1 ALA 21 HB3 -0.04 -0.03 0.10 -0.04 1.41 1.39 1o82A1 GLY 22 H -0.00 0.39 -0.53 -0.55 8.43 7.74 1o82A1 GLY 22 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 1o82A1 GLY 22 HA3 0.01 0.01 0.47 -0.51 4.01 3.99 1o82A1 GLY 23 H -0.02 0.60 -0.04 -0.55 8.43 8.42 1o82A1 GLY 23 HA2 -0.22 0.06 0.36 -0.51 4.01 3.70 1o82A1 GLY 23 HA3 -0.08 -0.04 0.26 -0.51 4.01 3.64 1o82A1 TRP 24 H -0.06 0.08 0.14 -0.55 7.97 7.58 1o82A1 TRP 24 HA 0.00 0.23 0.52 -0.75 4.62 4.61 1o82A1 TRP 24 HB2 0.00 -0.05 0.16 -0.04 3.23 3.29 1o82A1 TRP 24 HB3 0.00 -0.15 0.11 -0.04 3.23 3.15 1o82A1 TRP 24 HD1 0.00 0.11 -0.09 -0.04 7.22 7.21 1o82A1 TRP 24 HE1 0.00 0.07 0.01 -0.04 10.20 10.24 1o82A1 TRP 24 HE3 0.00 -0.08 0.02 -0.04 7.59 7.49 1o82A1 TRP 24 HZ2 0.00 0.04 0.01 -0.04 7.44 7.45 1o82A1 TRP 24 HZ3 0.00 0.02 0.01 -0.04 7.13 7.11 1o82A1 TRP 24 HH2 0.00 0.03 0.01 -0.04 7.19 7.18 1o82A1 VAL 25 H 0.18 0.26 0.19 -0.55 8.24 8.32 1o82A1 VAL 25 HA 0.09 0.06 0.51 -0.75 4.13 4.04 1o82A1 VAL 25 HB 0.04 0.04 0.17 -0.04 2.12 2.32 1o82A1 VAL 25 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 1o82A1 VAL 25 HG23 0.06 0.00 0.12 -0.04 0.95 1.09 1o82A1 THR 26 H 0.13 0.11 -0.18 -0.55 8.28 7.80 1o82A1 THR 26 HA 0.05 0.10 0.31 -0.75 4.39 4.10 1o82A1 THR 26 HB 0.08 0.07 -0.02 -0.04 4.32 4.40 1o82A1 THR 26 HG23 -0.03 0.02 0.03 -0.04 1.22 1.19 1o82A1 THR 27 H 0.22 0.12 -0.31 -0.55 8.28 7.76 1o82A1 THR 27 HA 0.09 0.08 0.46 -0.75 4.39 4.26 1o82A1 THR 27 HB 0.08 0.16 0.11 -0.04 4.32 4.63 1o82A1 THR 27 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 1o82A1 ILE 28 H 0.08 0.38 -0.16 -0.55 8.25 8.00 1o82A1 ILE 28 HA 0.03 0.05 0.38 -0.75 4.18 3.88 1o82A1 ILE 28 HB 0.06 0.01 0.11 -0.04 1.89 2.02 1o82A1 ILE 28 HG12 0.04 0.05 -0.05 -0.04 1.49 1.49 1o82A1 ILE 28 HG13 0.05 0.01 -0.08 -0.04 1.21 1.16 1o82A1 ILE 28 HG23 0.04 0.00 -0.17 -0.04 0.93 0.76 1o82A1 ILE 28 HD13 0.06 -0.01 -0.20 -0.04 0.88 0.69 1o82A1 VAL 29 H 0.05 0.61 -0.06 -0.55 8.24 8.28 1o82A1 VAL 29 HA 0.01 0.03 0.41 -0.75 4.13 3.83 1o82A1 VAL 29 HB 0.03 0.07 0.13 -0.04 2.12 2.30 1o82A1 VAL 29 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 1o82A1 VAL 29 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 1o82A1 SER 30 H 0.04 0.54 -0.22 -0.55 8.46 8.27 1o82A1 SER 30 HA 0.02 0.02 0.41 -0.75 4.49 4.18 1o82A1 SER 30 HB2 0.04 0.09 0.16 -0.04 3.95 4.20 1o82A1 SER 30 HB3 0.03 -0.04 0.00 -0.04 3.93 3.88 1o82A1 ILE 31 H 0.02 0.54 -0.11 -0.55 8.25 8.15 1o82A1 ILE 31 HA 0.01 0.03 0.44 -0.75 4.18 3.91 1o82A1 ILE 31 HB 0.01 0.06 0.13 -0.04 1.89 2.06 1o82A1 ILE 31 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 1o82A1 ILE 31 HG13 0.02 0.11 0.08 -0.04 1.21 1.38 1o82A1 ILE 31 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1o82A1 ILE 31 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 1o82A1 LEU 32 H 0.01 0.60 -0.10 -0.55 8.37 8.33 1o82A1 LEU 32 HA -0.01 -0.00 0.36 -0.75 4.35 3.94 1o82A1 LEU 32 HB2 -0.01 0.06 0.09 -0.04 1.64 1.74 1o82A1 LEU 32 HB3 -0.03 0.02 0.01 -0.04 1.64 1.60 1o82A1 LEU 32 HG 0.00 0.05 0.04 -0.04 1.64 1.69 1o82A1 LEU 32 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1o82A1 LEU 32 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 1o82A1 THR 33 H 0.00 0.64 -0.14 -0.55 8.28 8.24 1o82A1 THR 33 HA -0.00 0.01 0.39 -0.75 4.39 4.03 1o82A1 THR 33 HB 0.00 -0.05 0.03 -0.04 4.32 4.26 1o82A1 THR 33 HG23 -0.00 0.01 0.02 -0.04 1.22 1.20 1o82A1 ALA 34 H 0.01 0.53 -0.22 -0.55 8.40 8.16 1o82A1 ALA 34 HA 0.00 0.02 0.41 -0.75 4.34 4.02 1o82A1 ALA 34 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 1o82A1 VAL 35 H 0.00 0.37 -0.27 -0.55 8.24 7.80 1o82A1 VAL 35 HA 0.00 0.05 0.50 -0.75 4.13 3.93 1o82A1 VAL 35 HB 0.00 0.07 0.09 -0.04 2.12 2.24 1o82A1 VAL 35 HG13 -0.00 0.03 -0.06 -0.04 0.97 0.89 1o82A1 VAL 35 HG23 0.00 -0.03 0.11 -0.04 0.95 0.99 1o82A1 GLY 36 H 0.00 0.36 -0.39 -0.55 8.43 7.86 1o82A1 GLY 36 HA2 0.00 0.12 0.29 -0.51 4.01 3.91 1o82A1 GLY 36 HA3 0.00 0.10 0.67 -0.51 4.01 4.27 1o82A1 SER 37 H 0.00 0.22 0.22 -0.55 8.46 8.35 1o82A1 SER 37 HA 0.01 0.02 0.17 -0.75 4.49 3.94 1o82A1 SER 37 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 1o82A1 SER 37 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 1o82A1 GLY 38 H 0.01 0.15 -0.22 -0.55 8.43 7.83 1o82A1 GLY 38 HA2 0.07 0.11 0.46 -0.51 4.01 4.14 1o82A1 GLY 38 HA3 0.04 0.23 0.24 -0.51 4.01 4.01 1o82A1 GLY 39 H 0.00 0.20 -0.27 -0.55 8.43 7.82 1o82A1 GLY 39 HA2 -0.05 -0.01 0.51 -0.51 4.01 3.94 1o82A1 GLY 39 HA3 -0.02 0.34 0.35 -0.51 4.01 4.17 1o82A1 LEU 40 H -0.00 0.59 -0.12 -0.55 8.37 8.30 1o82A1 LEU 40 HA -0.01 -0.00 0.44 -0.75 4.35 4.02 1o82A1 LEU 40 HB2 0.01 0.09 0.05 -0.04 1.64 1.75 1o82A1 LEU 40 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.54 1o82A1 LEU 40 HG -0.00 0.17 -0.03 -0.04 1.64 1.74 1o82A1 LEU 40 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 1o82A1 LEU 40 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 1o82A1 SER 41 H 0.04 0.63 -0.14 -0.55 8.46 8.43 1o82A1 SER 41 HA 0.06 -0.01 0.47 -0.75 4.49 4.26 1o82A1 SER 41 HB2 0.21 0.15 0.21 -0.04 3.95 4.48 1o82A1 SER 41 HB3 0.21 -0.02 0.06 -0.04 3.93 4.13 1o82A1 LEU 42 H -0.08 0.46 -0.22 -0.55 8.37 7.98 1o82A1 LEU 42 HA -0.58 0.05 0.48 -0.75 4.35 3.54 1o82A1 LEU 42 HB2 -0.80 0.08 0.11 -0.04 1.64 0.98 1o82A1 LEU 42 HB3 -0.25 0.06 0.15 -0.04 1.64 1.55 1o82A1 LEU 42 HG -0.14 -0.05 -0.19 -0.04 1.64 1.22 1o82A1 LEU 42 HD13 -0.74 -0.00 0.00 -0.04 0.93 0.14 1o82A1 LEU 42 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 1o82A1 LEU 43 H -0.08 0.61 -0.12 -0.55 8.37 8.23 1o82A1 LEU 43 HA -0.09 -0.04 0.45 -0.75 4.35 3.91 1o82A1 LEU 43 HB2 -0.04 0.15 0.13 -0.04 1.64 1.84 1o82A1 LEU 43 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.53 1o82A1 LEU 43 HG -0.04 0.15 0.04 -0.04 1.64 1.75 1o82A1 LEU 43 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1o82A1 LEU 43 HD23 -0.02 -0.04 -0.01 -0.04 0.89 0.78 1o82A1 ALA 44 H -0.03 0.44 -0.34 -0.55 8.40 7.92 1o82A1 ALA 44 HA -0.04 0.02 0.43 -0.75 4.34 4.00 1o82A1 ALA 44 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1o82A1 ALA 45 H -0.03 0.49 -0.14 -0.55 8.40 8.18 1o82A1 ALA 45 HA 0.02 -0.01 0.38 -0.75 4.34 3.97 1o82A1 ALA 45 HB3 0.16 0.02 0.10 -0.04 1.41 1.65 1o82A1 ALA 46 H -0.32 0.33 -0.48 -0.55 8.40 7.39 1o82A1 ALA 46 HA -1.09 -0.01 0.43 -0.75 4.34 2.92 1o82A1 ALA 46 HB3 -0.37 0.03 -0.03 -0.04 1.41 1.00 1o82A1 GLY 47 H -0.12 0.46 -0.42 -0.55 8.43 7.80 1o82A1 GLY 47 HA2 -0.04 0.06 0.31 -0.51 4.01 3.84 1o82A1 GLY 47 HA3 -0.04 -0.06 0.39 -0.51 4.01 3.78 1o82A1 ARG 48 H -0.01 0.09 0.21 -0.55 8.46 8.19 1o82A1 ARG 48 HA -0.02 0.17 0.68 -0.75 4.34 4.42 1o82A1 ARG 48 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.96 1o82A1 ARG 48 HB3 -0.00 -0.04 0.08 -0.04 1.80 1.80 1o82A1 ARG 48 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.66 1o82A1 ARG 48 HG3 -0.00 -0.01 -0.00 -0.04 1.67 1.62 1o82A1 ARG 48 HD2 0.00 -0.01 0.02 -0.04 3.22 3.18 1o82A1 ARG 48 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.19 1o82A1 GLU 49 H -0.01 0.37 -0.08 -0.55 8.60 8.33 1o82A1 GLU 49 HA 0.02 -0.03 0.51 -0.75 4.29 4.05 1o82A1 GLU 49 HB2 0.05 -0.03 0.11 -0.04 2.09 2.18 1o82A1 GLU 49 HB3 0.04 0.20 0.08 -0.04 1.99 2.27 1o82A1 GLU 49 HG2 0.10 0.07 -0.11 -0.04 2.34 2.36 1o82A1 GLU 49 HG3 0.06 -0.08 0.05 -0.04 2.34 2.34 1o82A1 SER 50 H 0.03 0.08 0.18 -0.55 8.46 8.20 1o82A1 SER 50 HA 0.02 0.11 0.48 -0.75 4.49 4.35 1o82A1 SER 50 HB2 0.03 0.13 0.17 -0.04 3.95 4.23 1o82A1 SER 50 HB3 0.04 0.02 0.19 -0.04 3.93 4.14 1o82A1 ILE 51 H 0.03 0.16 0.19 -0.55 8.25 8.08 1o82A1 ILE 51 HA 0.08 0.19 0.30 -0.75 4.18 4.00 1o82A1 ILE 51 HB 0.00 0.15 0.10 -0.04 1.89 2.11 1o82A1 ILE 51 HG12 0.02 0.02 -0.09 -0.04 1.49 1.41 1o82A1 ILE 51 HG13 0.07 -0.06 -0.15 -0.04 1.21 1.03 1o82A1 ILE 51 HG23 0.03 -0.02 0.04 -0.04 0.93 0.94 1o82A1 ILE 51 HD13 0.08 0.02 -0.04 -0.04 0.88 0.90 1o82A1 LYS 52 H 0.06 0.01 -0.22 -0.55 8.42 7.73 1o82A1 LYS 52 HA 0.06 0.12 0.40 -0.75 4.32 4.15 1o82A1 LYS 52 HB2 0.07 -0.01 0.03 -0.04 1.87 1.92 1o82A1 LYS 52 HB3 0.06 -0.09 0.08 -0.04 1.79 1.80 1o82A1 LYS 52 HG2 0.05 0.01 -0.18 -0.04 1.46 1.29 1o82A1 LYS 52 HG3 0.05 0.04 -0.03 -0.04 1.46 1.48 1o82A1 LYS 52 HD2 0.09 -0.00 -0.08 -0.04 1.69 1.66 1o82A1 LYS 52 HD3 0.08 -0.09 0.00 -0.04 1.68 1.62 1o82A1 LYS 52 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 1o82A1 LYS 52 HE3 0.05 0.06 -0.02 -0.04 2.99 3.04 1o82A1 ALA 53 H 0.07 0.05 -0.23 -0.55 8.40 7.74 1o82A1 ALA 53 HA 0.04 0.08 0.38 -0.75 4.34 4.09 1o82A1 ALA 53 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 1o82A1 TYR 54 H 0.18 0.54 -0.24 -0.55 8.29 8.23 1o82A1 TYR 54 HA 0.01 0.04 0.41 -0.75 4.56 4.27 1o82A1 TYR 54 HB2 0.03 0.07 -0.00 -0.04 3.06 3.11 1o82A1 TYR 54 HB3 0.03 0.04 0.07 -0.04 2.98 3.08 1o82A1 TYR 54 HD2 0.05 -0.02 -0.07 -0.04 7.15 7.07 1o82A1 TYR 54 HE2 0.18 0.01 -0.08 -0.04 6.85 6.92 1o82A1 LEU 55 H 0.13 0.54 -0.15 -0.55 8.37 8.34 1o82A1 LEU 55 HA -0.11 0.06 0.46 -0.75 4.35 4.00 1o82A1 LEU 55 HB2 0.06 0.06 0.09 -0.04 1.64 1.80 1o82A1 LEU 55 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.56 1o82A1 LEU 55 HG 0.22 0.11 0.04 -0.04 1.64 1.97 1o82A1 LEU 55 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.84 1o82A1 LEU 55 HD23 0.18 0.00 -0.07 -0.04 0.89 0.96 1o82A1 LYS 56 H 0.01 0.58 -0.18 -0.55 8.42 8.26 1o82A1 LYS 56 HA -0.03 -0.00 0.45 -0.75 4.32 3.99 1o82A1 LYS 56 HB2 0.00 0.10 0.20 -0.04 1.87 2.13 1o82A1 LYS 56 HB3 -0.01 -0.03 -0.04 -0.04 1.79 1.66 1o82A1 LYS 56 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 1o82A1 LYS 56 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1o82A1 LYS 56 HD2 0.02 -0.08 -0.10 -0.04 1.69 1.49 1o82A1 LYS 56 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1o82A1 LYS 56 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 1o82A1 LYS 56 HE3 0.02 0.09 -0.01 -0.04 2.99 3.06 1o82A1 LYS 57 H -0.07 0.56 -0.21 -0.55 8.42 8.14 1o82A1 LYS 57 HA -0.07 0.01 0.46 -0.75 4.32 3.97 1o82A1 LYS 57 HB2 -0.04 0.06 0.12 -0.04 1.87 1.96 1o82A1 LYS 57 HB3 -0.13 0.12 0.11 -0.04 1.79 1.84 1o82A1 LYS 57 HG2 -0.10 -0.02 -0.05 -0.04 1.46 1.26 1o82A1 LYS 57 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.38 1o82A1 LYS 57 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1o82A1 LYS 57 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 1o82A1 LYS 57 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.91 1o82A1 LYS 57 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1o82A1 GLU 58 H -0.26 0.46 -0.17 -0.55 8.60 8.09 1o82A1 GLU 58 HA -0.34 0.04 0.46 -0.75 4.29 3.69 1o82A1 GLU 58 HB2 -0.32 0.07 0.15 -0.04 2.09 1.95 1o82A1 GLU 58 HB3 -0.50 -0.05 -0.03 -0.04 1.99 1.37 1o82A1 GLU 58 HG2 -0.87 0.00 0.00 -0.04 2.34 1.43 1o82A1 GLU 58 HG3 -0.92 -0.00 -0.02 -0.04 2.34 1.35 1o82A1 ILE 59 H -0.12 0.60 -0.21 -0.55 8.25 7.96 1o82A1 ILE 59 HA -0.09 -0.03 0.23 -0.75 4.18 3.54 1o82A1 ILE 59 HB -0.05 0.20 0.15 -0.04 1.89 2.15 1o82A1 ILE 59 HG12 -0.03 -0.13 -0.04 -0.04 1.49 1.26 1o82A1 ILE 59 HG13 -0.05 0.17 0.03 -0.04 1.21 1.32 1o82A1 ILE 59 HG23 -0.03 -0.05 -0.12 -0.04 0.93 0.69 1o82A1 ILE 59 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 1o82A1 LYS 60 H -0.08 0.49 -0.19 -0.55 8.42 8.09 1o82A1 LYS 60 HA -0.05 -0.01 0.42 -0.75 4.32 3.93 1o82A1 LYS 60 HB2 -0.05 0.01 0.11 -0.04 1.87 1.90 1o82A1 LYS 60 HB3 -0.07 0.11 0.16 -0.04 1.79 1.95 1o82A1 LYS 60 HG2 -0.05 0.02 -0.13 -0.04 1.46 1.27 1o82A1 LYS 60 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.39 1o82A1 LYS 60 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1o82A1 LYS 60 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 1o82A1 LYS 60 HE2 -0.04 0.04 0.02 -0.04 2.99 2.96 1o82A1 LYS 60 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1o82A1 LYS 61 H -0.12 0.48 -0.23 -0.55 8.42 7.99 1o82A1 LYS 61 HA -0.08 0.03 0.41 -0.75 4.32 3.92 1o82A1 LYS 61 HB2 -0.19 0.07 0.18 -0.04 1.87 1.89 1o82A1 LYS 61 HB3 -0.14 -0.06 -0.01 -0.04 1.79 1.54 1o82A1 LYS 61 HG2 -0.08 -0.06 0.01 -0.04 1.46 1.29 1o82A1 LYS 61 HG3 -0.11 0.18 0.06 -0.04 1.46 1.55 1o82A1 LYS 61 HD2 -0.10 -0.03 -0.01 -0.04 1.69 1.51 1o82A1 LYS 61 HD3 -0.08 -0.05 -0.02 -0.04 1.68 1.48 1o82A1 LYS 61 HE2 -0.17 -0.03 -0.15 -0.04 2.99 2.60 1o82A1 LYS 61 HE3 -0.24 0.04 -0.04 -0.04 2.99 2.71 1o82A1 LYS 62 H -0.14 0.45 -0.08 -0.55 8.42 8.09 1o82A1 LYS 62 HA -0.09 0.17 0.83 -0.75 4.32 4.47 1o82A1 LYS 62 HB2 -0.18 0.08 -0.04 -0.04 1.87 1.69 1o82A1 LYS 62 HB3 -0.13 -0.12 0.01 -0.04 1.79 1.51 1o82A1 LYS 62 HG2 -0.19 0.01 -0.14 -0.04 1.46 1.09 1o82A1 LYS 62 HG3 -0.28 0.01 -0.08 -0.04 1.46 1.07 1o82A1 LYS 62 HD2 -0.65 -0.00 -0.09 -0.04 1.69 0.91 1o82A1 LYS 62 HD3 -0.33 -0.03 -0.12 -0.04 1.68 1.16 1o82A1 LYS 62 HE2 -0.29 -0.01 -0.05 -0.04 2.99 2.59 1o82A1 LYS 62 HE3 -0.53 -0.00 -0.04 -0.04 2.99 2.38 1o82A1 GLY 63 H -0.08 0.48 -0.04 -0.55 8.43 8.25 1o82A1 GLY 63 HA2 -0.04 0.10 0.45 -0.51 4.01 4.01 1o82A1 GLY 63 HA3 -0.03 0.10 0.76 -0.51 4.01 4.33 1o82A1 LYS 64 H -0.02 0.19 0.16 -0.55 8.42 8.19 1o82A1 LYS 64 HA -0.01 0.08 0.29 -0.75 4.32 3.93 1o82A1 LYS 64 HB2 -0.01 0.07 0.12 -0.04 1.87 2.01 1o82A1 LYS 64 HB3 -0.00 -0.02 0.13 -0.04 1.79 1.85 1o82A1 LYS 64 HG2 0.02 -0.04 -0.18 -0.04 1.46 1.22 1o82A1 LYS 64 HG3 0.01 0.03 -0.01 -0.04 1.46 1.44 1o82A1 LYS 64 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1o82A1 LYS 64 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.56 1o82A1 LYS 64 HE2 0.01 -0.02 -0.18 -0.04 2.99 2.75 1o82A1 LYS 64 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.93 1o82A1 ARG 65 H 0.00 0.12 -0.09 -0.55 8.46 7.94 1o82A1 ARG 65 HA 0.02 0.05 0.39 -0.75 4.34 4.04 1o82A1 ARG 65 HB2 0.01 0.00 0.10 -0.04 1.90 1.97 1o82A1 ARG 65 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 1o82A1 ARG 65 HG2 0.02 0.02 -0.18 -0.04 1.67 1.49 1o82A1 ARG 65 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1o82A1 ARG 65 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 1o82A1 ARG 65 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 1o82A1 ALA 66 H 0.00 0.22 -0.34 -0.55 8.40 7.74 1o82A1 ALA 66 HA 0.05 0.01 0.43 -0.75 4.34 4.08 1o82A1 ALA 66 HB3 -0.01 0.06 0.02 -0.04 1.41 1.44 1o82A1 VAL 67 H 0.01 0.42 -0.26 -0.55 8.24 7.86 1o82A1 VAL 67 HA 0.13 0.05 0.42 -0.75 4.13 3.97 1o82A1 VAL 67 HB 0.04 0.04 0.04 -0.04 2.12 2.19 1o82A1 VAL 67 HG13 0.15 -0.01 -0.12 -0.04 0.97 0.95 1o82A1 VAL 67 HG23 -0.15 0.05 -0.30 -0.04 0.95 0.50 1o82A1 ILE 68 H 0.08 0.51 -0.15 -0.55 8.25 8.14 1o82A1 ILE 68 HA 0.11 0.00 0.35 -0.75 4.18 3.89 1o82A1 ILE 68 HB 0.06 0.15 0.14 -0.04 1.89 2.19 1o82A1 ILE 68 HG12 0.05 -0.06 -0.19 -0.04 1.49 1.26 1o82A1 ILE 68 HG13 0.05 0.14 -0.01 -0.04 1.21 1.35 1o82A1 ILE 68 HG23 0.05 -0.03 -0.15 -0.04 0.93 0.76 1o82A1 ILE 68 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 1o82A1 ALA 69 H 0.11 0.46 -0.14 -0.55 8.40 8.28 1o82A1 ALA 69 HA 0.08 -0.05 0.46 -0.75 4.34 4.08 1o82A1 ALA 69 HB3 0.09 0.01 0.11 -0.04 1.41 1.58 1o82A1 TRP 70 H 0.34 0.50 -0.34 -0.55 7.97 7.93 1o82A1 TRP 70 HA 0.06 -0.13 0.22 -0.75 4.62 4.02 1o82A1 TRP 70 HB2 0.05 -0.04 0.05 -0.04 3.23 3.25 1o82A1 TRP 70 HB3 0.06 0.15 0.16 -0.04 3.23 3.56 1o82A1 TRP 70 HD1 0.06 -0.04 -0.02 -0.04 7.22 7.18 1o82A1 TRP 70 HE1 0.12 -0.01 -0.02 -0.04 10.20 10.24 1o82A1 TRP 70 HE3 0.06 0.22 0.05 -0.04 7.59 7.89 1o82A1 TRP 70 HZ2 0.32 -0.00 -0.04 -0.04 7.44 7.68 1o82A1 TRP 70 HZ3 -0.03 -0.05 -0.04 -0.04 7.13 6.97 1o82A1 TRP 70 HH2 0.22 -0.01 -0.06 -0.04 7.19 7.30