============================================================================= 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 2 1.000 52.941 -22.544 8.393 -99.200 -91.000 HIS 15 0.900 64.628 -44.068 22.036 -99.200 -91.000 PHE 22 1.000 56.039 -33.253 18.755 -99.200 -91.000 PHE 29 1.000 51.616 -24.217 20.600 -99.200 -91.000 PHE 48 1.000 47.626 -46.094 21.382 -99.200 -91.000 HIS 76 0.900 56.259 -21.901 20.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jelP1 MET 1 HA 0.06 0.05 0.43 -0.75 4.52 4.31 2jelP1 MET 1 HB2 0.02 -0.06 0.07 -0.04 2.15 2.14 2jelP1 MET 1 HB3 0.02 -0.03 0.03 -0.04 2.03 2.01 2jelP1 MET 1 HG2 0.03 0.18 -0.02 -0.04 2.63 2.78 2jelP1 MET 1 HG3 0.01 -0.04 -0.09 -0.04 2.56 2.40 2jelP1 MET 1 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.94 2jelP1 PHE 2 H 0.14 0.50 0.31 -0.55 8.34 8.74 2jelP1 PHE 2 HA -0.01 0.16 0.84 -0.75 4.62 4.85 2jelP1 PHE 2 HB2 -0.02 -0.02 -0.15 -0.04 3.15 2.93 2jelP1 PHE 2 HB3 -0.03 -0.04 -0.06 -0.04 3.06 2.88 2jelP1 PHE 2 HD2 -0.02 0.01 -0.12 -0.04 7.28 7.10 2jelP1 PHE 2 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 2jelP1 PHE 2 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2jelP1 GLN 3 H -0.63 0.27 0.20 -0.55 8.47 7.76 2jelP1 GLN 3 HA -0.03 0.32 0.99 -0.75 4.36 4.88 2jelP1 GLN 3 HB2 -0.07 0.02 -0.06 -0.04 2.15 2.00 2jelP1 GLN 3 HB3 -0.06 -0.02 -0.13 -0.04 2.02 1.76 2jelP1 GLN 3 HG2 -0.18 -0.03 -0.03 -0.04 2.40 2.13 2jelP1 GLN 3 HG3 -0.15 -0.00 -0.19 -0.04 2.39 2.01 2jelP1 GLN 3 HE21 -0.05 -0.00 -0.08 -0.04 6.97 6.80 2jelP1 GLN 3 HE22 -0.08 0.00 -0.07 -0.04 7.69 7.50 2jelP1 GLN 4 H -0.02 0.63 0.30 -0.55 8.47 8.83 2jelP1 GLN 4 HA -0.09 0.06 0.73 -0.75 4.36 4.30 2jelP1 GLN 4 HB2 0.06 0.01 -0.24 -0.04 2.15 1.94 2jelP1 GLN 4 HB3 0.08 0.00 0.01 -0.04 2.02 2.07 2jelP1 GLN 4 HG2 0.03 0.21 -0.07 -0.04 2.40 2.53 2jelP1 GLN 4 HG3 0.01 -0.05 0.13 -0.04 2.39 2.43 2jelP1 GLN 4 HE21 0.07 -0.04 -0.03 -0.04 6.97 6.93 2jelP1 GLN 4 HE22 0.05 0.08 -0.02 -0.04 7.69 7.76 2jelP1 GLU 5 H -0.03 0.11 0.17 -0.55 8.60 8.31 2jelP1 GLU 5 HA -0.01 0.22 0.85 -0.75 4.29 4.60 2jelP1 GLU 5 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.10 2jelP1 GLU 5 HB3 -0.01 0.03 -0.07 -0.04 1.99 1.89 2jelP1 GLU 5 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.18 2jelP1 GLU 5 HG3 -0.03 -0.03 -0.06 -0.04 2.34 2.18 2jelP1 VAL 6 H -0.00 0.45 0.34 -0.55 8.24 8.48 2jelP1 VAL 6 HA 0.01 0.08 0.61 -0.75 4.13 4.08 2jelP1 VAL 6 HB 0.03 0.07 -0.19 -0.04 2.12 1.99 2jelP1 VAL 6 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 2jelP1 VAL 6 HG23 0.03 0.05 -0.03 -0.04 0.95 0.96 2jelP1 THR 7 H 0.00 0.21 0.14 -0.55 8.28 8.09 2jelP1 THR 7 HA -0.01 0.43 1.11 -0.75 4.39 5.17 2jelP1 THR 7 HB -0.00 -0.02 0.01 -0.04 4.32 4.27 2jelP1 THR 7 HG23 -0.01 0.03 -0.31 -0.04 1.22 0.89 2jelP1 ILE 8 H -0.03 0.50 0.22 -0.55 8.25 8.40 2jelP1 ILE 8 HA -0.02 0.22 0.55 -0.75 4.18 4.18 2jelP1 ILE 8 HB -0.04 -0.09 0.23 -0.04 1.89 1.94 2jelP1 ILE 8 HG12 -0.08 -0.00 0.00 -0.04 1.49 1.36 2jelP1 ILE 8 HG13 -0.06 0.07 0.01 -0.04 1.21 1.18 2jelP1 ILE 8 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.73 2jelP1 ILE 8 HD13 -0.06 -0.04 -0.11 -0.04 0.88 0.63 2jelP1 THR 9 H -0.00 0.38 0.26 -0.55 8.28 8.36 2jelP1 THR 9 HA -0.00 0.09 0.86 -0.75 4.39 4.58 2jelP1 THR 9 HB 0.00 -0.02 0.21 -0.04 4.32 4.48 2jelP1 THR 9 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 2jelP1 ALA 10 H -0.01 0.27 -0.19 -0.55 8.40 7.92 2jelP1 ALA 10 HA 0.01 0.27 0.84 -0.75 4.34 4.71 2jelP1 ALA 10 HB3 -0.01 -0.00 -0.14 -0.04 1.41 1.22 2jelP1 PRO 11 HA 0.01 0.10 0.47 -0.51 4.44 4.51 2jelP1 PRO 11 HB2 0.03 0.03 0.02 -0.04 2.28 2.32 2jelP1 PRO 11 HB3 0.02 0.04 0.11 -0.04 2.02 2.14 2jelP1 PRO 11 HG2 0.05 -0.01 0.08 -0.04 2.03 2.11 2jelP1 PRO 11 HG3 0.03 0.06 0.07 -0.04 2.03 2.16 2jelP1 PRO 11 HD2 0.03 0.11 0.20 -0.04 3.68 3.98 2jelP1 PRO 11 HD3 0.02 0.20 0.17 -0.04 3.65 3.99 2jelP1 ASN 12 H 0.04 0.13 -0.22 -0.55 8.53 7.94 2jelP1 ASN 12 HA 0.02 0.17 0.73 -0.75 4.76 4.93 2jelP1 ASN 12 HB2 0.20 -0.00 0.16 -0.04 2.88 3.20 2jelP1 ASN 12 HB3 0.08 0.06 -0.09 -0.04 2.79 2.79 2jelP1 ASN 12 HD21 0.06 0.01 -0.03 -0.04 7.03 7.03 2jelP1 ASN 12 HD22 0.05 0.02 -0.17 -0.04 7.74 7.61 2jelP1 GLY 13 H -0.05 0.14 -0.28 -0.55 8.43 7.69 2jelP1 GLY 13 HA2 -0.12 0.20 0.30 -0.51 4.01 3.88 2jelP1 GLY 13 HA3 -0.23 0.14 0.35 -0.51 4.01 3.76 2jelP1 LEU 14 H -0.17 0.52 0.21 -0.55 8.37 8.39 2jelP1 LEU 14 HA -0.09 0.00 0.63 -0.75 4.35 4.14 2jelP1 LEU 14 HB2 -0.11 0.01 0.08 -0.04 1.64 1.58 2jelP1 LEU 14 HB3 -0.14 0.05 0.21 -0.04 1.64 1.71 2jelP1 LEU 14 HG -0.07 0.03 -0.20 -0.04 1.64 1.37 2jelP1 LEU 14 HD13 -0.04 0.00 -0.18 -0.04 0.93 0.67 2jelP1 LEU 14 HD23 -0.24 -0.01 -0.06 -0.04 0.89 0.54 2jelP1 HIS 15 H -0.01 0.16 0.14 -0.55 8.41 8.15 2jelP1 HIS 15 HA -0.01 0.23 0.62 -0.75 4.63 4.71 2jelP1 HIS 15 HB2 0.00 -0.05 0.09 -0.04 3.26 3.26 2jelP1 HIS 15 HB3 0.00 -0.15 0.17 -0.04 3.20 3.18 2jelP1 HIS 15 HD2 0.00 -0.06 0.01 -0.04 6.97 6.87 2jelP1 HIS 15 HE1 -0.00 -0.05 0.02 -0.04 7.75 7.67 2jelP1 THR 16 H 0.14 0.19 0.13 -0.55 8.28 8.19 2jelP1 THR 16 HA 0.05 0.08 0.29 -0.75 4.39 4.07 2jelP1 THR 16 HB 0.05 -0.00 0.07 -0.04 4.32 4.39 2jelP1 THR 16 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 2jelP1 ARG 17 H 0.07 0.09 -0.17 -0.55 8.46 7.90 2jelP1 ARG 17 HA 0.04 0.08 0.39 -0.75 4.34 4.10 2jelP1 ARG 17 HB2 0.03 -0.01 0.08 -0.04 1.90 1.97 2jelP1 ARG 17 HB3 0.05 0.04 0.08 -0.04 1.80 1.93 2jelP1 ARG 17 HG2 0.03 -0.01 0.00 -0.04 1.67 1.66 2jelP1 ARG 17 HG3 0.02 0.03 -0.01 -0.04 1.67 1.67 2jelP1 ARG 17 HD2 0.05 -0.03 -0.45 -0.04 3.22 2.74 2jelP1 ARG 17 HD3 0.03 0.02 -0.09 -0.04 3.22 3.14 2jelP1 PRO 18 HA 0.07 0.08 0.49 -0.51 4.44 4.56 2jelP1 PRO 18 HB2 0.05 0.08 -0.04 -0.04 2.28 2.33 2jelP1 PRO 18 HB3 0.06 0.02 0.04 -0.04 2.02 2.10 2jelP1 PRO 18 HG2 0.04 0.22 0.05 -0.04 2.03 2.30 2jelP1 PRO 18 HG3 0.07 0.05 0.10 -0.04 2.03 2.20 2jelP1 PRO 18 HD2 0.11 -0.12 -0.23 -0.04 3.68 3.40 2jelP1 PRO 18 HD3 0.08 0.13 0.05 -0.04 3.65 3.87 2jelP1 ALA 19 H 0.05 0.69 -0.23 -0.55 8.40 8.36 2jelP1 ALA 19 HA 0.03 0.03 0.32 -0.75 4.34 3.96 2jelP1 ALA 19 HB3 0.00 0.03 -0.09 -0.04 1.41 1.31 2jelP1 ALA 20 H 0.07 0.60 -0.28 -0.55 8.40 8.25 2jelP1 ALA 20 HA 0.08 -0.06 0.42 -0.75 4.34 4.03 2jelP1 ALA 20 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 2jelP1 GLN 21 H 0.09 0.32 -0.33 -0.55 8.47 8.01 2jelP1 GLN 21 HA 0.06 0.03 0.45 -0.75 4.36 4.14 2jelP1 GLN 21 HB2 0.07 0.05 0.16 -0.04 2.15 2.38 2jelP1 GLN 21 HB3 0.10 0.13 0.11 -0.04 2.02 2.31 2jelP1 GLN 21 HG2 0.05 -0.02 -0.00 -0.04 2.40 2.39 2jelP1 GLN 21 HG3 0.05 -0.01 -0.03 -0.04 2.39 2.36 2jelP1 GLN 21 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 2jelP1 GLN 21 HE22 0.03 -0.02 0.07 -0.04 7.69 7.72 2jelP1 PHE 22 H 0.23 0.50 -0.20 -0.55 8.34 8.32 2jelP1 PHE 22 HA 0.05 0.01 0.35 -0.75 4.62 4.28 2jelP1 PHE 22 HB2 0.03 0.04 0.06 -0.04 3.15 3.24 2jelP1 PHE 22 HB3 0.03 0.17 0.20 -0.04 3.06 3.42 2jelP1 PHE 22 HD2 0.03 0.05 -0.14 -0.04 7.28 7.17 2jelP1 PHE 22 HE2 0.03 0.03 -0.05 -0.04 7.38 7.35 2jelP1 PHE 22 HZ 0.02 -0.02 -0.10 -0.04 7.32 7.18 2jelP1 VAL 23 H 0.25 0.60 -0.00 -0.55 8.24 8.54 2jelP1 VAL 23 HA 0.16 0.24 0.41 -0.75 4.13 4.19 2jelP1 VAL 23 HB 0.10 0.06 0.09 -0.04 2.12 2.33 2jelP1 VAL 23 HG13 0.08 -0.08 -0.22 -0.04 0.97 0.71 2jelP1 VAL 23 HG23 0.16 0.05 -0.08 -0.04 0.95 1.04 2jelP1 LYS 24 H 0.06 0.42 -0.43 -0.55 8.42 7.92 2jelP1 LYS 24 HA 0.01 -0.02 0.35 -0.75 4.32 3.91 2jelP1 LYS 24 HB2 0.03 0.24 0.19 -0.04 1.87 2.28 2jelP1 LYS 24 HB3 0.02 0.13 0.09 -0.04 1.79 1.99 2jelP1 LYS 24 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 2jelP1 LYS 24 HG3 0.01 -0.03 0.01 -0.04 1.46 1.40 2jelP1 LYS 24 HD2 -0.01 0.03 -0.17 -0.04 1.69 1.50 2jelP1 LYS 24 HD3 -0.03 -0.02 -0.07 -0.04 1.68 1.53 2jelP1 LYS 24 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2jelP1 LYS 24 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2jelP1 GLU 25 H -0.02 0.47 -0.22 -0.55 8.60 8.28 2jelP1 GLU 25 HA -0.06 0.01 0.42 -0.75 4.29 3.90 2jelP1 GLU 25 HB2 -0.05 0.20 0.18 -0.04 2.09 2.38 2jelP1 GLU 25 HB3 -0.12 -0.01 -0.02 -0.04 1.99 1.79 2jelP1 GLU 25 HG2 0.03 -0.03 -0.06 -0.04 2.34 2.24 2jelP1 GLU 25 HG3 0.05 -0.05 -0.02 -0.04 2.34 2.28 2jelP1 ALA 26 H -0.10 0.60 -0.09 -0.55 8.40 8.26 2jelP1 ALA 26 HA 0.13 -0.03 0.32 -0.75 4.34 4.01 2jelP1 ALA 26 HB3 -0.05 0.00 -0.07 -0.04 1.41 1.26 2jelP1 LYS 27 H -0.00 0.53 -0.21 -0.55 8.42 8.19 2jelP1 LYS 27 HA 0.02 0.03 0.36 -0.75 4.32 3.97 2jelP1 LYS 27 HB2 -0.02 0.16 0.08 -0.04 1.87 2.05 2jelP1 LYS 27 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.77 2jelP1 LYS 27 HG2 0.02 -0.07 0.09 -0.04 1.46 1.46 2jelP1 LYS 27 HG3 0.03 0.27 0.11 -0.04 1.46 1.83 2jelP1 LYS 27 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2jelP1 LYS 27 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 2jelP1 LYS 27 HE2 0.04 0.08 0.08 -0.04 2.99 3.14 2jelP1 LYS 27 HE3 0.04 -0.05 -0.08 -0.04 2.99 2.86 2jelP1 GLY 28 H -0.15 0.38 -0.76 -0.55 8.43 7.35 2jelP1 GLY 28 HA2 -0.23 0.01 0.40 -0.51 4.01 3.67 2jelP1 GLY 28 HA3 -0.46 0.01 0.30 -0.51 4.01 3.35 2jelP1 PHE 29 H -0.01 0.51 -0.48 -0.55 8.34 7.81 2jelP1 PHE 29 HA -0.07 0.07 0.89 -0.75 4.62 4.76 2jelP1 PHE 29 HB2 -0.06 0.16 0.03 -0.04 3.15 3.24 2jelP1 PHE 29 HB3 -0.06 -0.25 0.02 -0.04 3.06 2.73 2jelP1 PHE 29 HD2 -0.12 0.02 0.02 -0.04 7.28 7.17 2jelP1 PHE 29 HE2 -0.27 -0.02 -0.13 -0.04 7.38 6.91 2jelP1 PHE 29 HZ -0.79 -0.02 -0.09 -0.04 7.32 6.37 2jelP1 THR 30 H 0.10 0.04 0.13 -0.55 8.28 8.00 2jelP1 THR 30 HA 0.03 0.23 0.57 -0.75 4.39 4.47 2jelP1 THR 30 HB 0.02 0.01 0.10 -0.04 4.32 4.41 2jelP1 THR 30 HG23 0.00 0.03 0.02 -0.04 1.22 1.23 2jelP1 SER 31 H 0.09 -0.08 -0.25 -0.55 8.46 7.68 2jelP1 SER 31 HA 0.03 0.10 0.39 -0.75 4.49 4.25 2jelP1 SER 31 HB2 0.01 0.06 -0.27 -0.04 3.95 3.72 2jelP1 SER 31 HB3 0.01 -0.05 -0.33 -0.04 3.93 3.52 2jelP1 GLU 32 H 0.02 0.60 0.30 -0.55 8.60 8.98 2jelP1 GLU 32 HA 0.03 0.14 0.74 -0.75 4.29 4.44 2jelP1 GLU 32 HB2 0.02 0.05 0.21 -0.04 2.09 2.33 2jelP1 GLU 32 HB3 0.02 -0.05 0.21 -0.04 1.99 2.13 2jelP1 GLU 32 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 2jelP1 GLU 32 HG3 0.03 0.03 0.09 -0.04 2.34 2.45 2jelP1 ILE 33 H 0.04 0.22 0.13 -0.55 8.25 8.09 2jelP1 ILE 33 HA 0.03 0.34 1.12 -0.75 4.18 4.92 2jelP1 ILE 33 HB 0.06 -0.12 0.03 -0.04 1.89 1.81 2jelP1 ILE 33 HG12 -0.01 -0.07 -0.25 -0.04 1.49 1.12 2jelP1 ILE 33 HG13 0.04 0.09 -0.34 -0.04 1.21 0.95 2jelP1 ILE 33 HG23 0.04 0.02 -0.13 -0.04 0.93 0.82 2jelP1 ILE 33 HD13 0.04 0.00 -0.10 -0.04 0.88 0.78 2jelP1 THR 34 H 0.04 0.85 0.45 -0.55 8.28 9.07 2jelP1 THR 34 HA 0.05 0.15 1.03 -0.75 4.39 4.86 2jelP1 THR 34 HB 0.02 -0.01 -0.00 -0.04 4.32 4.29 2jelP1 THR 34 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 2jelP1 VAL 35 H 0.03 0.62 0.32 -0.55 8.24 8.66 2jelP1 VAL 35 HA 0.03 0.29 0.98 -0.75 4.13 4.68 2jelP1 VAL 35 HB -0.01 -0.00 0.05 -0.04 2.12 2.11 2jelP1 VAL 35 HG13 -0.07 0.00 -0.21 -0.04 0.97 0.66 2jelP1 VAL 35 HG23 0.11 -0.02 -0.18 -0.04 0.95 0.82 2jelP1 THR 36 H -0.00 0.49 0.25 -0.55 8.28 8.47 2jelP1 THR 36 HA -0.02 0.36 1.13 -0.75 4.39 5.11 2jelP1 THR 36 HB -0.01 -0.08 0.12 -0.04 4.32 4.30 2jelP1 THR 36 HG23 -0.02 0.02 -0.28 -0.04 1.22 0.90 2jelP1 SER 37 H -0.03 0.95 0.21 -0.55 8.46 9.05 2jelP1 SER 37 HA -0.03 0.14 0.84 -0.75 4.49 4.69 2jelP1 SER 37 HB2 -0.05 -0.02 -0.19 -0.04 3.95 3.64 2jelP1 SER 37 HB3 -0.05 0.07 0.05 -0.04 3.93 3.96 2jelP1 ASN 38 H -0.02 0.20 0.16 -0.55 8.53 8.33 2jelP1 ASN 38 HA -0.02 0.02 0.37 -0.75 4.76 4.38 2jelP1 ASN 38 HB2 -0.03 0.13 -0.09 -0.04 2.88 2.85 2jelP1 ASN 38 HB3 -0.02 0.01 0.26 -0.04 2.79 3.00 2jelP1 ASN 38 HD21 -0.02 0.01 0.05 -0.04 7.03 7.03 2jelP1 ASN 38 HD22 -0.02 0.01 0.08 -0.04 7.74 7.77 2jelP1 GLY 39 H -0.02 0.03 -0.44 -0.55 8.43 7.46 2jelP1 GLY 39 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.74 2jelP1 GLY 39 HA3 -0.02 0.17 0.71 -0.51 4.01 4.37 2jelP1 LYS 40 H -0.02 0.34 -0.26 -0.55 8.42 7.92 2jelP1 LYS 40 HA -0.02 0.00 0.50 -0.75 4.32 4.05 2jelP1 LYS 40 HB2 -0.03 0.10 0.14 -0.04 1.87 2.04 2jelP1 LYS 40 HB3 -0.04 0.04 0.03 -0.04 1.79 1.79 2jelP1 LYS 40 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.42 2jelP1 LYS 40 HG3 -0.02 0.01 0.09 -0.04 1.46 1.49 2jelP1 LYS 40 HD2 -0.03 -0.06 0.05 -0.04 1.69 1.62 2jelP1 LYS 40 HD3 -0.03 0.06 0.08 -0.04 1.68 1.74 2jelP1 LYS 40 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 2jelP1 LYS 40 HE3 -0.04 -0.08 0.04 -0.04 2.99 2.87 2jelP1 SER 41 H -0.02 0.17 0.26 -0.55 8.46 8.32 2jelP1 SER 41 HA -0.02 0.34 1.07 -0.75 4.49 5.13 2jelP1 SER 41 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.89 2jelP1 SER 41 HB3 -0.00 -0.05 -0.02 -0.04 3.93 3.81 2jelP1 ALA 42 H -0.01 0.46 0.32 -0.55 8.40 8.62 2jelP1 ALA 42 HA -0.01 0.07 0.62 -0.75 4.34 4.26 2jelP1 ALA 42 HB3 -0.05 0.01 -0.25 -0.04 1.41 1.08 2jelP1 SER 43 H 0.02 0.12 0.12 -0.55 8.46 8.17 2jelP1 SER 43 HA 0.04 0.22 0.64 -0.75 4.49 4.64 2jelP1 SER 43 HB2 0.04 0.06 0.12 -0.04 3.95 4.13 2jelP1 SER 43 HB3 0.05 -0.05 0.11 -0.04 3.93 4.00 2jelP1 ALA 44 H 0.08 0.62 0.21 -0.55 8.40 8.77 2jelP1 ALA 44 HA 0.21 0.09 0.32 -0.75 4.34 4.20 2jelP1 ALA 44 HB3 0.18 0.01 -0.10 -0.04 1.41 1.46 2jelP1 LYS 45 H 0.08 0.07 -0.32 -0.55 8.42 7.69 2jelP1 LYS 45 HA 0.08 0.22 0.63 -0.75 4.32 4.50 2jelP1 LYS 45 HB2 0.05 -0.03 0.06 -0.04 1.87 1.91 2jelP1 LYS 45 HB3 0.05 0.03 0.17 -0.04 1.79 2.01 2jelP1 LYS 45 HG2 0.05 0.04 -0.27 -0.04 1.46 1.25 2jelP1 LYS 45 HG3 0.06 -0.14 -0.12 -0.04 1.46 1.22 2jelP1 LYS 45 HD2 0.04 -0.08 0.04 -0.04 1.69 1.66 2jelP1 LYS 45 HD3 0.04 0.01 0.03 -0.04 1.68 1.71 2jelP1 LYS 45 HE2 0.07 0.16 -0.12 -0.04 2.99 3.05 2jelP1 LYS 45 HE3 0.07 -0.19 -0.02 -0.04 2.99 2.81 2jelP1 SER 46 H 0.09 0.41 -0.65 -0.55 8.46 7.76 2jelP1 SER 46 HA 0.09 0.15 0.81 -0.75 4.49 4.78 2jelP1 SER 46 HB2 0.09 0.13 -0.11 -0.04 3.95 4.02 2jelP1 SER 46 HB3 0.07 0.05 0.07 -0.04 3.93 4.08 2jelP1 LEU 47 H 0.09 0.24 0.04 -0.55 8.37 8.20 2jelP1 LEU 47 HA 0.06 0.12 0.28 -0.75 4.35 4.06 2jelP1 LEU 47 HB2 0.08 0.07 0.07 -0.04 1.64 1.81 2jelP1 LEU 47 HB3 0.09 -0.04 0.09 -0.04 1.64 1.75 2jelP1 LEU 47 HG 0.07 0.01 -0.23 -0.04 1.64 1.44 2jelP1 LEU 47 HD13 0.05 0.01 -0.16 -0.04 0.93 0.79 2jelP1 LEU 47 HD23 0.06 0.01 -0.03 -0.04 0.89 0.89 2jelP1 PHE 48 H 0.21 0.09 -0.14 -0.55 8.34 7.95 2jelP1 PHE 48 HA 0.01 0.10 0.36 -0.75 4.62 4.33 2jelP1 PHE 48 HB2 0.01 0.03 0.07 -0.04 3.15 3.23 2jelP1 PHE 48 HB3 0.02 -0.07 0.08 -0.04 3.06 3.05 2jelP1 PHE 48 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.19 2jelP1 PHE 48 HE2 0.01 0.02 -0.04 -0.04 7.38 7.32 2jelP1 PHE 48 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 2jelP1 LYS 49 H 0.02 0.04 -0.21 -0.55 8.42 7.72 2jelP1 LYS 49 HA -0.55 0.08 0.35 -0.75 4.32 3.45 2jelP1 LYS 49 HB2 -0.02 0.12 0.14 -0.04 1.87 2.07 2jelP1 LYS 49 HB3 -0.08 -0.00 0.09 -0.04 1.79 1.75 2jelP1 LYS 49 HG2 0.20 -0.09 0.05 -0.04 1.46 1.58 2jelP1 LYS 49 HG3 0.08 -0.01 0.06 -0.04 1.46 1.54 2jelP1 LYS 49 HD2 -0.26 0.02 -0.01 -0.04 1.69 1.40 2jelP1 LYS 49 HD3 0.24 0.01 0.00 -0.04 1.68 1.89 2jelP1 LYS 49 HE2 0.03 -0.03 0.05 -0.04 2.99 2.99 2jelP1 LYS 49 HE3 -0.05 0.04 0.08 -0.04 2.99 3.01 2jelP1 LEU 50 H -0.04 0.66 -0.11 -0.55 8.37 8.33 2jelP1 LEU 50 HA -0.07 0.00 0.25 -0.75 4.35 3.78 2jelP1 LEU 50 HB2 0.01 0.17 0.01 -0.04 1.64 1.79 2jelP1 LEU 50 HB3 -0.04 0.01 -0.03 -0.04 1.64 1.55 2jelP1 LEU 50 HG -0.01 0.01 -0.10 -0.04 1.64 1.50 2jelP1 LEU 50 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.74 2jelP1 LEU 50 HD23 -0.20 -0.01 -0.08 -0.04 0.89 0.56 2jelP1 GLN 51 H -0.09 0.60 -0.24 -0.55 8.47 8.21 2jelP1 GLN 51 HA -0.07 0.02 0.39 -0.75 4.36 3.95 2jelP1 GLN 51 HB2 -0.04 0.14 0.11 -0.04 2.15 2.32 2jelP1 GLN 51 HB3 -0.03 -0.06 0.08 -0.04 2.02 1.98 2jelP1 GLN 51 HG2 -0.02 0.00 -0.05 -0.04 2.40 2.29 2jelP1 GLN 51 HG3 -0.00 0.10 0.00 -0.04 2.39 2.45 2jelP1 GLN 51 HE21 0.06 -0.06 -0.06 -0.04 6.97 6.88 2jelP1 GLN 51 HE22 0.06 0.06 -0.17 -0.04 7.69 7.61 2jelP1 THR 52 H -0.20 0.45 -0.52 -0.55 8.28 7.47 2jelP1 THR 52 HA -0.11 0.07 0.53 -0.75 4.39 4.13 2jelP1 THR 52 HB -0.14 -0.06 0.15 -0.04 4.32 4.23 2jelP1 THR 52 HG23 -0.46 0.05 0.02 -0.04 1.22 0.78 2jelP1 LEU 53 H -0.10 0.29 -0.55 -0.55 8.37 7.46 2jelP1 LEU 53 HA -0.07 0.19 0.79 -0.75 4.35 4.50 2jelP1 LEU 53 HB2 -0.09 0.17 0.06 -0.04 1.64 1.74 2jelP1 LEU 53 HB3 -0.07 -0.14 -0.05 -0.04 1.64 1.34 2jelP1 LEU 53 HG -0.08 0.11 -0.13 -0.04 1.64 1.49 2jelP1 LEU 53 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 2jelP1 LEU 53 HD23 -0.06 0.01 -0.28 -0.04 0.89 0.53 2jelP1 GLY 54 H -0.07 0.23 -0.14 -0.55 8.43 7.91 2jelP1 GLY 54 HA2 -0.05 0.04 0.28 -0.51 4.01 3.78 2jelP1 GLY 54 HA3 -0.05 0.19 0.77 -0.51 4.01 4.41 2jelP1 LEU 55 H -0.07 0.19 -0.39 -0.55 8.37 7.54 2jelP1 LEU 55 HA -0.08 -0.02 0.25 -0.75 4.35 3.75 2jelP1 LEU 55 HB2 -0.12 0.08 -0.01 -0.04 1.64 1.55 2jelP1 LEU 55 HB3 -0.12 -0.02 0.15 -0.04 1.64 1.61 2jelP1 LEU 55 HG -0.17 -0.00 -0.05 -0.04 1.64 1.37 2jelP1 LEU 55 HD13 -0.10 0.00 -0.10 -0.04 0.93 0.69 2jelP1 LEU 55 HD23 -0.12 -0.02 -0.11 -0.04 0.89 0.60 2jelP1 THR 56 H -0.06 0.01 -0.20 -0.55 8.28 7.49 2jelP1 THR 56 HA -0.08 0.15 0.51 -0.75 4.39 4.22 2jelP1 THR 56 HB -0.03 -0.20 0.23 -0.04 4.32 4.27 2jelP1 THR 56 HG23 -0.04 0.03 -0.04 -0.04 1.22 1.12 2jelP1 GLN 57 H -0.03 0.16 0.15 -0.55 8.47 8.20 2jelP1 GLN 57 HA -0.03 0.20 0.88 -0.75 4.36 4.66 2jelP1 GLN 57 HB2 -0.02 -0.03 0.05 -0.04 2.15 2.10 2jelP1 GLN 57 HB3 -0.02 -0.00 0.04 -0.04 2.02 2.01 2jelP1 GLN 57 HG2 -0.02 0.01 0.21 -0.04 2.40 2.56 2jelP1 GLN 57 HG3 -0.01 0.14 0.07 -0.04 2.39 2.54 2jelP1 GLN 57 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.89 2jelP1 GLN 57 HE22 -0.00 0.07 0.05 -0.04 7.69 7.77 2jelP1 GLY 58 H -0.02 0.39 0.25 -0.55 8.43 8.50 2jelP1 GLY 58 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 2jelP1 GLY 58 HA3 -0.01 0.04 0.37 -0.51 4.01 3.90 2jelP1 THR 59 H -0.03 0.09 -0.44 -0.55 8.28 7.36 2jelP1 THR 59 HA -0.03 0.13 0.54 -0.75 4.39 4.28 2jelP1 THR 59 HB -0.05 -0.01 -0.10 -0.04 4.32 4.12 2jelP1 THR 59 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 2jelP1 VAL 60 H -0.02 0.17 0.20 -0.55 8.24 8.03 2jelP1 VAL 60 HA -0.02 0.38 1.08 -0.75 4.13 4.82 2jelP1 VAL 60 HB -0.02 -0.01 -0.01 -0.04 2.12 2.05 2jelP1 VAL 60 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.79 2jelP1 VAL 60 HG23 -0.02 -0.01 0.13 -0.04 0.95 1.01 2jelP1 VAL 61 H -0.02 0.73 0.36 -0.55 8.24 8.76 2jelP1 VAL 61 HA -0.03 0.30 1.09 -0.75 4.13 4.73 2jelP1 VAL 61 HB -0.04 0.01 -0.05 -0.04 2.12 2.00 2jelP1 VAL 61 HG13 -0.06 -0.03 -0.24 -0.04 0.97 0.60 2jelP1 VAL 61 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.80 2jelP1 THR 62 H -0.01 0.51 0.28 -0.55 8.28 8.52 2jelP1 THR 62 HA -0.00 0.25 0.92 -0.75 4.39 4.80 2jelP1 THR 62 HB -0.01 -0.06 0.14 -0.04 4.32 4.35 2jelP1 THR 62 HG23 -0.03 -0.00 -0.25 -0.04 1.22 0.90 2jelP1 ILE 63 H 0.03 0.60 0.30 -0.55 8.25 8.63 2jelP1 ILE 63 HA 0.07 0.21 0.92 -0.75 4.18 4.63 2jelP1 ILE 63 HB 0.08 -0.01 0.16 -0.04 1.89 2.08 2jelP1 ILE 63 HG12 0.08 0.07 -0.04 -0.04 1.49 1.56 2jelP1 ILE 63 HG13 0.16 0.00 -0.14 -0.04 1.21 1.19 2jelP1 ILE 63 HG23 0.10 -0.02 -0.11 -0.04 0.93 0.86 2jelP1 ILE 63 HD13 0.20 -0.01 -0.14 -0.04 0.88 0.89 2jelP1 SER 64 H 0.04 0.69 0.41 -0.55 8.46 9.06 2jelP1 SER 64 HA 0.04 0.29 1.15 -0.75 4.49 5.21 2jelP1 SER 64 HB2 0.01 0.05 0.00 -0.04 3.95 3.97 2jelP1 SER 64 HB3 -0.00 -0.05 -0.14 -0.04 3.93 3.70 2jelP1 ALA 65 H 0.07 0.69 0.41 -0.55 8.40 9.02 2jelP1 ALA 65 HA 0.02 0.36 0.94 -0.75 4.34 4.92 2jelP1 ALA 65 HB3 -0.00 -0.02 -0.07 -0.04 1.41 1.27 2jelP1 GLU 66 H 0.02 0.34 0.15 -0.55 8.60 8.57 2jelP1 GLU 66 HA 0.03 0.16 0.85 -0.75 4.29 4.58 2jelP1 GLU 66 HB2 0.02 0.07 -0.06 -0.04 2.09 2.08 2jelP1 GLU 66 HB3 0.02 -0.02 0.20 -0.04 1.99 2.15 2jelP1 GLU 66 HG2 0.02 -0.05 -0.12 -0.04 2.34 2.15 2jelP1 GLU 66 HG3 0.02 0.11 0.09 -0.04 2.34 2.52 2jelP1 GLY 67 H 0.02 0.37 0.18 -0.55 8.43 8.45 2jelP1 GLY 67 HA2 0.02 0.14 0.29 -0.51 4.01 3.94 2jelP1 GLY 67 HA3 0.02 0.07 0.64 -0.51 4.01 4.23 2jelP1 GLU 68 H 0.01 0.21 0.11 -0.55 8.60 8.39 2jelP1 GLU 68 HA 0.00 0.13 0.39 -0.75 4.29 4.06 2jelP1 GLU 68 HB2 0.01 -0.05 0.12 -0.04 2.09 2.13 2jelP1 GLU 68 HB3 0.01 0.07 0.05 -0.04 1.99 2.07 2jelP1 GLU 68 HG2 0.01 -0.05 0.11 -0.04 2.34 2.37 2jelP1 GLU 68 HG3 0.01 0.06 0.06 -0.04 2.34 2.43 2jelP1 ASP 69 H 0.02 0.04 -0.19 -0.55 8.40 7.73 2jelP1 ASP 69 HA -0.02 0.26 0.92 -0.75 4.63 5.04 2jelP1 ASP 69 HB2 0.07 -0.01 0.19 -0.04 2.71 2.92 2jelP1 ASP 69 HB3 0.05 0.10 0.04 -0.04 2.70 2.86 2jelP1 GLU 70 H -0.03 0.50 -0.43 -0.55 8.60 8.09 2jelP1 GLU 70 HA -0.08 0.02 0.21 -0.75 4.29 3.69 2jelP1 GLU 70 HB2 0.05 0.08 -0.13 -0.04 2.09 2.06 2jelP1 GLU 70 HB3 0.01 -0.14 -0.19 -0.04 1.99 1.63 2jelP1 GLU 70 HG2 -0.01 0.12 0.05 -0.04 2.34 2.46 2jelP1 GLU 70 HG3 -0.00 -0.01 -0.10 -0.04 2.34 2.18 2jelP1 GLN 71 H -0.16 0.15 -0.16 -0.55 8.47 7.76 2jelP1 GLN 71 HA -0.71 0.13 0.37 -0.75 4.36 3.39 2jelP1 GLN 71 HB2 -0.21 -0.06 0.09 -0.04 2.15 1.93 2jelP1 GLN 71 HB3 -0.38 0.06 -0.06 -0.04 2.02 1.60 2jelP1 GLN 71 HG2 -0.80 0.04 -0.00 -0.04 2.40 1.59 2jelP1 GLN 71 HG3 -0.22 0.00 0.02 -0.04 2.39 2.15 2jelP1 GLN 71 HE21 -0.09 0.03 0.00 -0.04 6.97 6.87 2jelP1 GLN 71 HE22 -0.12 -0.04 0.02 -0.04 7.69 7.50 2jelP1 LYS 72 H -0.14 0.08 -0.14 -0.55 8.42 7.66 2jelP1 LYS 72 HA -0.00 0.07 0.35 -0.75 4.32 3.98 2jelP1 LYS 72 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 2jelP1 LYS 72 HB3 -0.06 0.04 0.08 -0.04 1.79 1.80 2jelP1 LYS 72 HG2 0.01 0.03 -0.14 -0.04 1.46 1.33 2jelP1 LYS 72 HG3 0.19 0.01 0.02 -0.04 1.46 1.63 2jelP1 LYS 72 HD2 0.06 -0.03 0.02 -0.04 1.69 1.69 2jelP1 LYS 72 HD3 0.14 0.02 -0.01 -0.04 1.68 1.80 2jelP1 LYS 72 HE2 0.11 -0.01 -0.00 -0.04 2.99 3.05 2jelP1 LYS 72 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 2jelP1 ALA 73 H -0.38 0.51 -0.22 -0.55 8.40 7.78 2jelP1 ALA 73 HA -2.14 0.05 0.29 -0.75 4.34 1.79 2jelP1 ALA 73 HB3 -0.54 0.00 -0.00 -0.04 1.41 0.83 2jelP1 VAL 74 H -0.18 0.53 -0.19 -0.55 8.24 7.86 2jelP1 VAL 74 HA -0.04 -0.02 0.24 -0.75 4.13 3.56 2jelP1 VAL 74 HB 0.12 0.09 0.05 -0.04 2.12 2.34 2jelP1 VAL 74 HG13 0.19 -0.02 -0.19 -0.04 0.97 0.91 2jelP1 VAL 74 HG23 0.11 0.03 -0.12 -0.04 0.95 0.93 2jelP1 GLU 75 H -0.09 0.53 -0.24 -0.55 8.60 8.26 2jelP1 GLU 75 HA 0.01 0.01 0.38 -0.75 4.29 3.93 2jelP1 GLU 75 HB2 -0.06 -0.02 0.06 -0.04 2.09 2.03 2jelP1 GLU 75 HB3 -0.02 0.11 0.16 -0.04 1.99 2.19 2jelP1 GLU 75 HG2 -0.08 -0.04 -0.04 -0.04 2.34 2.14 2jelP1 GLU 75 HG3 -0.15 0.01 -0.26 -0.04 2.34 1.90 2jelP1 HIS 76 H 0.10 0.59 -0.15 -0.55 8.41 8.41 2jelP1 HIS 76 HA 0.01 0.00 0.40 -0.75 4.63 4.28 2jelP1 HIS 76 HB2 -0.09 0.15 0.14 -0.04 3.26 3.42 2jelP1 HIS 76 HB3 0.12 -0.04 -0.05 -0.04 3.20 3.20 2jelP1 HIS 76 HD2 -0.05 0.45 0.10 -0.04 6.97 7.43 2jelP1 HIS 76 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.74 2jelP1 LEU 77 H -0.04 0.59 -0.03 -0.55 8.37 8.35 2jelP1 LEU 77 HA -0.09 0.01 0.38 -0.75 4.35 3.89 2jelP1 LEU 77 HB2 -0.04 0.07 0.02 -0.04 1.64 1.65 2jelP1 LEU 77 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.50 2jelP1 LEU 77 HG -0.40 -0.05 -0.08 -0.04 1.64 1.07 2jelP1 LEU 77 HD13 -0.57 -0.02 -0.13 -0.04 0.93 0.17 2jelP1 LEU 77 HD23 -0.16 0.01 -0.11 -0.04 0.89 0.59 2jelP1 VAL 78 H 0.04 0.53 -0.38 -0.55 8.24 7.87 2jelP1 VAL 78 HA 0.09 -0.01 0.36 -0.75 4.13 3.83 2jelP1 VAL 78 HB 0.04 0.13 0.14 -0.04 2.12 2.38 2jelP1 VAL 78 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.78 2jelP1 VAL 78 HG23 0.07 -0.01 -0.06 -0.04 0.95 0.91 2jelP1 LYS 79 H 0.01 0.52 -0.11 -0.55 8.42 8.29 2jelP1 LYS 79 HA 0.01 0.02 0.36 -0.75 4.32 3.95 2jelP1 LYS 79 HB2 -0.02 0.11 0.17 -0.04 1.87 2.09 2jelP1 LYS 79 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.67 2jelP1 LYS 79 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.37 2jelP1 LYS 79 HG3 -0.07 0.25 0.07 -0.04 1.46 1.67 2jelP1 LYS 79 HD2 -0.11 -0.01 -0.01 -0.04 1.69 1.52 2jelP1 LYS 79 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 2jelP1 LYS 79 HE2 -0.09 -0.03 -0.03 -0.04 2.99 2.80 2jelP1 LYS 79 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.84 2jelP1 LEU 80 H 0.05 0.54 -0.17 -0.55 8.37 8.24 2jelP1 LEU 80 HA 0.07 0.00 0.27 -0.75 4.35 3.94 2jelP1 LEU 80 HB2 0.05 0.12 0.09 -0.04 1.64 1.86 2jelP1 LEU 80 HB3 0.15 0.10 0.11 -0.04 1.64 1.95 2jelP1 LEU 80 HG 0.16 -0.05 -0.16 -0.04 1.64 1.55 2jelP1 LEU 80 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 2jelP1 LEU 80 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 2jelP1 MET 81 H 0.18 0.64 -0.14 -0.55 8.47 8.60 2jelP1 MET 81 HA 0.12 -0.07 0.22 -0.75 4.52 4.03 2jelP1 MET 81 HB2 0.12 0.18 0.08 -0.04 2.15 2.49 2jelP1 MET 81 HB3 0.05 -0.07 -0.07 -0.04 2.03 1.90 2jelP1 MET 81 HG2 0.50 0.06 0.02 -0.04 2.63 3.17 2jelP1 MET 81 HG3 0.14 -0.04 -0.08 -0.04 2.56 2.54 2jelP1 MET 81 HE3 -0.47 -0.01 -0.09 -0.04 2.10 1.48 2jelP1 ALA 82 H 0.06 0.38 -0.72 -0.55 8.40 7.57 2jelP1 ALA 82 HA 0.02 0.08 1.05 -0.75 4.34 4.74 2jelP1 ALA 82 HB3 0.02 0.00 0.08 -0.04 1.41 1.48 2jelP1 GLU 83 H 0.05 0.49 0.12 -0.55 8.60 8.71 2jelP1 GLU 83 HA 0.02 0.20 0.94 -0.75 4.29 4.70 2jelP1 GLU 83 HB2 0.02 0.08 0.02 -0.04 2.09 2.18 2jelP1 GLU 83 HB3 0.02 -0.10 0.18 -0.04 1.99 2.04 2jelP1 GLU 83 HG2 0.02 0.02 -0.30 -0.04 2.34 2.03 2jelP1 GLU 83 HG3 0.01 -0.10 -0.03 -0.04 2.34 2.19 2jelP1 LEU 84 H 0.04 0.19 -0.05 -0.55 8.37 8.01 2jelP1 LEU 84 HA 0.04 0.06 0.68 -0.75 4.35 4.38 2jelP1 LEU 84 HB2 0.05 0.04 0.06 -0.04 1.64 1.74 2jelP1 LEU 84 HB3 0.05 -0.10 -0.02 -0.04 1.64 1.53 2jelP1 LEU 84 HG 0.08 0.23 -0.06 -0.04 1.64 1.85 2jelP1 LEU 84 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.85 2jelP1 LEU 84 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 2jelP1 GLU 85 H 0.03 0.14 0.05 -0.55 8.60 8.27 2jelP1 GLU 85 HA 0.02 0.27 0.64 -0.75 4.29 4.48 2jelP1 GLU 85 HB2 0.02 0.06 -0.03 -0.04 2.09 2.11 2jelP1 GLU 85 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 2jelP1 GLU 85 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 2jelP1 GLU 85 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32