============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 5 1.000 -5.576 0.562 -3.293 -99.200 -91.000 TYR 27 0.840 -5.938 -10.158 3.754 -99.200 -91.000 TYR 35 0.840 6.606 6.565 -5.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jemA9 ALA 2 HA -0.01 -0.03 0.11 -0.75 4.34 3.66 1jemA9 ALA 2 HB3 -0.01 0.06 -0.02 -0.04 1.41 1.40 1jemA9 GLN 3 H -0.00 0.23 0.13 -0.55 8.47 8.28 1jemA9 GLN 3 HA 0.03 -0.09 0.86 -0.75 4.36 4.41 1jemA9 GLN 3 HB2 0.02 0.29 0.19 -0.04 2.15 2.61 1jemA9 GLN 3 HB3 0.01 -0.08 0.11 -0.04 2.02 2.03 1jemA9 GLN 3 HG2 -0.00 0.04 0.09 -0.04 2.40 2.49 1jemA9 GLN 3 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.32 1jemA9 GLN 3 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 1jemA9 GLN 3 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.58 1jemA9 LYS 4 H 0.08 0.30 0.10 -0.55 8.42 8.34 1jemA9 LYS 4 HA -0.11 0.14 0.80 -0.75 4.32 4.39 1jemA9 LYS 4 HB2 0.14 -0.07 -0.05 -0.04 1.87 1.85 1jemA9 LYS 4 HB3 -0.54 0.04 -0.11 -0.04 1.79 1.14 1jemA9 LYS 4 HG2 -0.09 0.12 0.00 -0.04 1.46 1.45 1jemA9 LYS 4 HG3 -0.01 -0.03 -0.45 -0.04 1.46 0.93 1jemA9 LYS 4 HD2 -0.02 -0.03 -0.14 -0.04 1.69 1.46 1jemA9 LYS 4 HD3 -0.02 -0.01 -0.14 -0.04 1.68 1.48 1jemA9 LYS 4 HE2 -0.11 -0.02 -0.04 -0.04 2.99 2.78 1jemA9 LYS 4 HE3 -0.26 0.03 -0.01 -0.04 2.99 2.71 1jemA9 THR 5 H -0.20 0.17 0.14 -0.55 8.28 7.84 1jemA9 THR 5 HA 0.01 0.05 0.91 -0.75 4.39 4.60 1jemA9 THR 5 HB -0.10 -0.02 0.12 -0.04 4.32 4.28 1jemA9 THR 5 HG23 0.00 0.03 -0.00 -0.04 1.22 1.21 1jemA9 PHE 6 H 0.20 0.41 0.33 -0.55 8.34 8.73 1jemA9 PHE 6 HA -0.00 0.16 0.87 -0.75 4.62 4.90 1jemA9 PHE 6 HB2 -0.01 -0.04 -0.01 -0.04 3.15 3.05 1jemA9 PHE 6 HB3 -0.01 0.01 -0.10 -0.04 3.06 2.92 1jemA9 PHE 6 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 1jemA9 PHE 6 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 1jemA9 PHE 6 HZ -0.02 0.09 -0.07 -0.04 7.32 7.27 1jemA9 LYS 7 H 0.13 0.07 0.06 -0.55 8.42 8.12 1jemA9 LYS 7 HA 0.07 0.20 1.02 -0.75 4.32 4.85 1jemA9 LYS 7 HB2 0.04 -0.10 0.13 -0.04 1.87 1.90 1jemA9 LYS 7 HB3 0.04 0.05 -0.03 -0.04 1.79 1.80 1jemA9 LYS 7 HG2 0.03 0.01 -0.06 -0.04 1.46 1.40 1jemA9 LYS 7 HG3 0.01 0.02 -0.03 -0.04 1.46 1.43 1jemA9 LYS 7 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 1jemA9 LYS 7 HD3 0.03 0.12 0.06 -0.04 1.68 1.85 1jemA9 LYS 7 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1jemA9 LYS 7 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1jemA9 VAL 8 H 0.05 0.48 0.22 -0.55 8.24 8.44 1jemA9 VAL 8 HA 0.01 0.06 0.66 -0.75 4.13 4.11 1jemA9 VAL 8 HB 0.00 -0.02 0.19 -0.04 2.12 2.25 1jemA9 VAL 8 HG13 -0.04 0.06 -0.15 -0.04 0.97 0.80 1jemA9 VAL 8 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.67 1jemA9 THR 9 H 0.01 0.35 0.46 -0.55 8.28 8.55 1jemA9 THR 9 HA 0.01 0.08 0.96 -0.75 4.39 4.69 1jemA9 THR 9 HB 0.01 0.07 -0.04 -0.04 4.32 4.33 1jemA9 THR 9 HG23 0.01 0.00 0.08 -0.04 1.22 1.28 1jemA9 ALA 10 H -0.00 0.12 0.24 -0.55 8.40 8.22 1jemA9 ALA 10 HA -0.00 0.12 0.51 -0.75 4.34 4.21 1jemA9 ALA 10 HB3 -0.02 0.00 0.20 -0.04 1.41 1.55 1jemA9 ASP 11 H -0.00 0.15 0.21 -0.55 8.40 8.20 1jemA9 ASP 11 HA -0.00 0.13 0.43 -0.75 4.63 4.43 1jemA9 ASP 11 HB2 -0.00 0.05 0.18 -0.04 2.71 2.90 1jemA9 ASP 11 HB3 -0.00 -0.11 0.18 -0.04 2.70 2.73 1jemA9 SER 12 H -0.01 0.06 -0.00 -0.55 8.46 7.96 1jemA9 SER 12 HA -0.01 0.11 0.40 -0.75 4.49 4.24 1jemA9 SER 12 HB2 -0.02 -0.00 -0.10 -0.04 3.95 3.79 1jemA9 SER 12 HB3 -0.01 0.01 0.06 -0.04 3.93 3.96 1jemA9 GLY 13 H -0.02 -0.07 -0.57 -0.55 8.43 7.22 1jemA9 GLY 13 HA2 -0.04 0.08 -0.12 -0.51 4.01 3.43 1jemA9 GLY 13 HA3 -0.05 0.17 0.39 -0.51 4.01 4.02 1jemA9 ILE 14 H -0.10 0.26 -0.20 -0.55 8.25 7.65 1jemA9 ILE 14 HA -0.06 0.18 0.65 -0.75 4.18 4.19 1jemA9 ILE 14 HB -0.16 0.03 0.02 -0.04 1.89 1.74 1jemA9 ILE 14 HG12 -0.08 0.03 -0.25 -0.04 1.49 1.15 1jemA9 ILE 14 HG13 -0.11 -0.05 -0.37 -0.04 1.21 0.64 1jemA9 ILE 14 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.70 1jemA9 ILE 14 HD13 -0.15 0.00 -0.13 -0.04 0.88 0.57 1jemA9 ALA 16 H -0.02 0.18 0.06 -0.55 8.40 8.07 1jemA9 ALA 16 HA -0.02 0.00 0.21 -0.75 4.34 3.78 1jemA9 ALA 16 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 1jemA9 ARG 17 H -0.02 0.16 0.12 -0.55 8.46 8.17 1jemA9 ARG 17 HA -0.01 0.08 0.40 -0.75 4.34 4.05 1jemA9 ARG 17 HB2 -0.01 -0.00 0.17 -0.04 1.90 2.02 1jemA9 ARG 17 HB3 -0.02 0.06 0.04 -0.04 1.80 1.84 1jemA9 ARG 17 HG2 -0.01 0.00 0.02 -0.04 1.67 1.64 1jemA9 ARG 17 HG3 -0.01 -0.00 0.06 -0.04 1.67 1.67 1jemA9 ARG 17 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1jemA9 ARG 17 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1jemA9 PRO 18 HA -0.03 0.13 0.46 -0.51 4.44 4.49 1jemA9 PRO 18 HB2 -0.05 0.03 -0.04 -0.04 2.28 2.18 1jemA9 PRO 18 HB3 -0.04 0.09 0.08 -0.04 2.02 2.12 1jemA9 PRO 18 HG2 -0.04 -0.12 0.02 -0.04 2.03 1.85 1jemA9 PRO 18 HG3 -0.04 0.30 0.08 -0.04 2.03 2.34 1jemA9 PRO 18 HD2 -0.03 0.05 -0.02 -0.04 3.68 3.64 1jemA9 PRO 18 HD3 -0.02 0.16 0.13 -0.04 3.65 3.88 1jemA9 ALA 19 H -0.03 0.16 -0.58 -0.55 8.40 7.40 1jemA9 ALA 19 HA -0.04 0.08 0.40 -0.75 4.34 4.03 1jemA9 ALA 19 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.36 1jemA9 THR 20 H -0.02 0.40 -0.42 -0.55 8.28 7.68 1jemA9 THR 20 HA -0.01 0.05 0.56 -0.75 4.39 4.24 1jemA9 THR 20 HB -0.01 0.08 0.02 -0.04 4.32 4.36 1jemA9 THR 20 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 1jemA9 VAL 21 H -0.02 0.24 -0.17 -0.55 8.24 7.74 1jemA9 VAL 21 HA -0.01 0.09 0.44 -0.75 4.13 3.89 1jemA9 VAL 21 HB -0.03 0.05 0.10 -0.04 2.12 2.20 1jemA9 VAL 21 HG13 -0.02 -0.00 0.00 -0.04 0.97 0.91 1jemA9 VAL 21 HG23 -0.02 0.03 0.08 -0.04 0.95 1.00 1jemA9 LEU 22 H -0.03 0.39 -0.23 -0.55 8.37 7.95 1jemA9 LEU 22 HA -0.03 0.03 0.50 -0.75 4.35 4.10 1jemA9 LEU 22 HB2 -0.04 0.07 0.14 -0.04 1.64 1.77 1jemA9 LEU 22 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.50 1jemA9 LEU 22 HG -0.07 0.08 0.05 -0.04 1.64 1.66 1jemA9 LEU 22 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 1jemA9 LEU 22 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.69 1jemA9 VAL 23 H -0.02 0.42 -0.13 -0.55 8.24 7.96 1jemA9 VAL 23 HA 0.00 0.02 0.19 -0.75 4.13 3.59 1jemA9 VAL 23 HB -0.01 0.07 0.20 -0.04 2.12 2.35 1jemA9 VAL 23 HG13 -0.01 -0.04 0.01 -0.04 0.97 0.89 1jemA9 VAL 23 HG23 -0.00 -0.04 -0.02 -0.04 0.95 0.85 1jemA9 GLN 24 H -0.01 0.21 -0.84 -0.55 8.47 7.29 1jemA9 GLN 24 HA -0.01 0.05 0.46 -0.75 4.36 4.10 1jemA9 GLN 24 HB2 -0.01 0.14 0.10 -0.04 2.15 2.35 1jemA9 GLN 24 HB3 -0.01 -0.05 -0.02 -0.04 2.02 1.91 1jemA9 GLN 24 HG2 -0.01 -0.09 -0.04 -0.04 2.40 2.23 1jemA9 GLN 24 HG3 -0.01 0.19 0.05 -0.04 2.39 2.58 1jemA9 GLN 24 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 1jemA9 GLN 24 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.60 1jemA9 THR 25 H 0.01 0.34 -0.09 -0.55 8.28 8.00 1jemA9 THR 25 HA 0.05 0.06 0.46 -0.75 4.39 4.20 1jemA9 THR 25 HB 0.05 -0.05 0.23 -0.04 4.32 4.51 1jemA9 THR 25 HG23 0.22 -0.01 -0.17 -0.04 1.22 1.21 1jemA9 ALA 26 H 0.07 0.40 0.05 -0.55 8.40 8.38 1jemA9 ALA 26 HA 0.29 -0.06 0.33 -0.75 4.34 4.15 1jemA9 ALA 26 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 1jemA9 SER 27 H 0.04 0.15 -0.98 -0.55 8.46 7.12 1jemA9 SER 27 HA 0.02 -0.00 0.36 -0.75 4.49 4.11 1jemA9 SER 27 HB2 -0.00 0.14 0.19 -0.04 3.95 4.24 1jemA9 SER 27 HB3 -0.02 -0.09 -0.03 -0.04 3.93 3.75 1jemA9 LYS 28 H -0.06 0.43 -0.10 -0.55 8.42 8.13 1jemA9 LYS 28 HA -0.12 -0.01 0.38 -0.75 4.32 3.82 1jemA9 LYS 28 HB2 -0.43 0.12 0.13 -0.04 1.87 1.65 1jemA9 LYS 28 HB3 -0.34 -0.11 0.06 -0.04 1.79 1.36 1jemA9 LYS 28 HG2 -0.12 -0.07 0.06 -0.04 1.46 1.28 1jemA9 LYS 28 HG3 -0.10 0.04 0.10 -0.04 1.46 1.46 1jemA9 LYS 28 HD2 -0.08 0.19 0.09 -0.04 1.69 1.85 1jemA9 LYS 28 HD3 -0.16 -0.07 0.05 -0.04 1.68 1.45 1jemA9 LYS 28 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.89 1jemA9 LYS 28 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.86 1jemA9 TYR 29 H -0.01 0.25 -0.59 -0.55 8.29 7.40 1jemA9 TYR 29 HA 0.00 -0.03 0.68 -0.75 4.56 4.46 1jemA9 TYR 29 HB2 -0.00 0.15 0.13 -0.04 3.06 3.29 1jemA9 TYR 29 HB3 0.00 -0.22 -0.03 -0.04 2.98 2.70 1jemA9 TYR 29 HD2 -0.00 -0.01 -0.15 -0.04 7.15 6.94 1jemA9 TYR 29 HE2 -0.00 -0.06 -0.12 -0.04 6.85 6.63 1jemA9 ASP 30 H 0.09 0.07 0.18 -0.55 8.40 8.19 1jemA9 ASP 30 HA 0.04 0.21 0.40 -0.75 4.63 4.53 1jemA9 ASP 30 HB2 0.04 -0.15 0.16 -0.04 2.71 2.72 1jemA9 ASP 30 HB3 0.03 -0.03 0.05 -0.04 2.70 2.71 1jemA9 ALA 31 H 0.11 -0.09 -0.40 -0.55 8.40 7.47 1jemA9 ALA 31 HA 0.03 -0.04 0.27 -0.75 4.34 3.85 1jemA9 ALA 31 HB3 0.03 -0.05 -0.33 -0.04 1.41 1.02 1jemA9 ASP 32 H 0.02 0.39 0.07 -0.55 8.40 8.34 1jemA9 ASP 32 HA 0.02 0.19 0.68 -0.75 4.63 4.77 1jemA9 ASP 32 HB2 0.01 0.05 0.33 -0.04 2.71 3.06 1jemA9 ASP 32 HB3 0.02 -0.02 0.10 -0.04 2.70 2.75 1jemA9 VAL 33 H 0.02 0.38 0.06 -0.55 8.24 8.16 1jemA9 VAL 33 HA 0.01 0.31 0.69 -0.75 4.13 4.39 1jemA9 VAL 33 HB -0.00 -0.03 -0.14 -0.04 2.12 1.91 1jemA9 VAL 33 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 1jemA9 VAL 33 HG23 0.02 -0.00 0.05 -0.04 0.95 0.98 1jemA9 ASN 34 H 0.02 0.39 0.23 -0.55 8.53 8.62 1jemA9 ASN 34 HA 0.01 -0.05 1.01 -0.75 4.76 4.98 1jemA9 ASN 34 HB2 0.02 0.01 0.01 -0.04 2.88 2.88 1jemA9 ASN 34 HB3 0.02 0.13 -0.16 -0.04 2.79 2.74 1jemA9 ASN 34 HD21 0.02 0.13 -0.04 -0.04 7.03 7.09 1jemA9 ASN 34 HD22 0.01 -0.01 -0.24 -0.04 7.74 7.46 1jemA9 LEU 35 H 0.02 0.38 0.17 -0.55 8.37 8.39 1jemA9 LEU 35 HA 0.04 0.09 0.64 -0.75 4.35 4.37 1jemA9 LEU 35 HB2 -0.01 -0.05 -0.03 -0.04 1.64 1.51 1jemA9 LEU 35 HB3 0.01 0.03 -0.03 -0.04 1.64 1.61 1jemA9 LEU 35 HG 0.04 -0.09 -0.06 -0.04 1.64 1.49 1jemA9 LEU 35 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1jemA9 LEU 35 HD23 0.03 0.01 -0.28 -0.04 0.89 0.61 1jemA9 GLU 36 H 0.07 0.08 0.13 -0.55 8.60 8.33 1jemA9 GLU 36 HA 0.07 0.23 0.90 -0.75 4.29 4.73 1jemA9 GLU 36 HB2 0.05 0.25 0.06 -0.04 2.09 2.41 1jemA9 GLU 36 HB3 0.07 -0.17 0.11 -0.04 1.99 1.96 1jemA9 GLU 36 HG2 0.04 -0.16 -0.16 -0.04 2.34 2.01 1jemA9 GLU 36 HG3 0.04 0.06 -0.16 -0.04 2.34 2.24 1jemA9 TYR 37 H 0.11 0.43 0.01 -0.55 8.29 8.28 1jemA9 TYR 37 HA 0.01 0.12 0.69 -0.75 4.56 4.63 1jemA9 TYR 37 HB2 0.01 0.03 -0.23 -0.04 3.06 2.83 1jemA9 TYR 37 HB3 0.01 0.05 0.04 -0.04 2.98 3.04 1jemA9 TYR 37 HD2 0.01 0.09 0.02 -0.04 7.15 7.23 1jemA9 TYR 37 HE2 0.01 0.02 -0.16 -0.04 6.85 6.68 1jemA9 ASN 38 H -0.25 0.22 0.15 -0.55 8.53 8.09 1jemA9 ASN 38 HA -0.23 0.05 0.35 -0.75 4.76 4.17 1jemA9 ASN 38 HB2 -0.76 -0.02 -0.25 -0.04 2.88 1.80 1jemA9 ASN 38 HB3 -0.22 0.10 0.24 -0.04 2.79 2.88 1jemA9 ASN 38 HD21 -0.11 0.04 0.05 -0.04 7.03 6.97 1jemA9 ASN 38 HD22 -0.09 -0.00 0.05 -0.04 7.74 7.65 1jemA9 GLY 39 H -0.05 -0.00 -0.39 -0.55 8.43 7.44 1jemA9 GLY 39 HA2 -0.01 -0.02 0.24 -0.51 4.01 3.71 1jemA9 GLY 39 HA3 -0.03 0.19 0.59 -0.51 4.01 4.25 1jemA9 LYS 40 H -0.02 0.36 -0.63 -0.55 8.42 7.57 1jemA9 LYS 40 HA 0.01 0.09 0.65 -0.75 4.32 4.31 1jemA9 LYS 40 HB2 0.04 0.10 0.13 -0.04 1.87 2.10 1jemA9 LYS 40 HB3 0.03 -0.01 -0.06 -0.04 1.79 1.71 1jemA9 LYS 40 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.37 1jemA9 LYS 40 HG3 -0.01 -0.00 -0.15 -0.04 1.46 1.25 1jemA9 LYS 40 HD2 -0.02 0.05 0.03 -0.04 1.69 1.71 1jemA9 LYS 40 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1jemA9 LYS 40 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1jemA9 LYS 40 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1jemA9 THR 41 H 0.02 0.19 0.14 -0.55 8.28 8.09 1jemA9 THR 41 HA 0.04 0.21 0.84 -0.75 4.39 4.73 1jemA9 THR 41 HB 0.02 -0.04 0.10 -0.04 4.32 4.36 1jemA9 THR 41 HG23 0.03 0.03 -0.20 -0.04 1.22 1.04 1jemA9 VAL 42 H 0.04 0.46 0.22 -0.55 8.24 8.41 1jemA9 VAL 42 HA 0.02 0.15 0.83 -0.75 4.13 4.37 1jemA9 VAL 42 HB 0.02 0.02 -0.13 -0.04 2.12 1.98 1jemA9 VAL 42 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 1jemA9 VAL 42 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 1jemA9 ASN 43 H 0.01 0.13 0.08 -0.55 8.53 8.20 1jemA9 ASN 43 HA 0.01 0.10 0.48 -0.75 4.76 4.59 1jemA9 ASN 43 HB2 0.01 0.05 0.09 -0.04 2.88 2.98 1jemA9 ASN 43 HB3 0.01 0.01 -0.10 -0.04 2.79 2.67 1jemA9 ASN 43 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 1jemA9 ASN 43 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1jemA9 LEU 44 H 0.01 0.50 0.36 -0.55 8.37 8.69 1jemA9 LEU 44 HA -0.01 0.00 0.29 -0.75 4.35 3.88 1jemA9 LEU 44 HB2 -0.00 0.13 -0.02 -0.04 1.64 1.71 1jemA9 LEU 44 HB3 0.01 0.04 -0.00 -0.04 1.64 1.64 1jemA9 LEU 44 HG -0.02 -0.02 -0.10 -0.04 1.64 1.45 1jemA9 LEU 44 HD13 -0.01 0.02 -0.40 -0.04 0.93 0.50 1jemA9 LEU 44 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1jemA9 LYS 45 H 0.01 0.07 -0.53 -0.55 8.42 7.41 1jemA9 LYS 45 HA 0.00 0.10 0.63 -0.75 4.32 4.30 1jemA9 LYS 45 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 1jemA9 LYS 45 HB3 0.00 0.01 0.13 -0.04 1.79 1.90 1jemA9 LYS 45 HG2 0.01 0.09 -0.04 -0.04 1.46 1.49 1jemA9 LYS 45 HG3 0.01 -0.01 -0.18 -0.04 1.46 1.24 1jemA9 LYS 45 HD2 0.02 -0.14 -0.05 -0.04 1.69 1.48 1jemA9 LYS 45 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1jemA9 LYS 45 HE2 0.04 0.13 -0.32 -0.04 2.99 2.80 1jemA9 LYS 45 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 1jemA9 SER 46 H -0.00 0.47 -0.45 -0.55 8.46 7.92 1jemA9 SER 46 HA 0.00 0.09 0.71 -0.75 4.49 4.54 1jemA9 SER 46 HB2 0.00 0.11 -0.23 -0.04 3.95 3.79 1jemA9 SER 46 HB3 0.00 -0.04 0.13 -0.04 3.93 3.98 1jemA9 ILE 47 H -0.00 0.24 0.04 -0.55 8.25 7.98 1jemA9 ILE 47 HA -0.01 0.11 0.47 -0.75 4.18 4.00 1jemA9 ILE 47 HB -0.01 -0.00 0.06 -0.04 1.89 1.90 1jemA9 ILE 47 HG12 -0.01 0.17 -0.22 -0.04 1.49 1.39 1jemA9 ILE 47 HG13 -0.01 -0.04 0.01 -0.04 1.21 1.13 1jemA9 ILE 47 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.81 1jemA9 ILE 47 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1jemA9 MET 48 H -0.00 0.10 -0.04 -0.55 8.47 7.99 1jemA9 MET 48 HA -0.00 0.14 0.51 -0.75 4.52 4.42 1jemA9 MET 48 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.19 1jemA9 MET 48 HB3 0.00 0.04 -0.04 -0.04 2.03 2.00 1jemA9 MET 48 HG2 0.00 0.04 -0.01 -0.04 2.63 2.62 1jemA9 MET 48 HG3 0.00 0.01 0.07 -0.04 2.56 2.60 1jemA9 MET 48 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 1jemA9 GLY 49 H 0.00 -0.00 -0.39 -0.55 8.43 7.50 1jemA9 GLY 49 HA2 0.01 0.14 0.46 -0.51 4.01 4.11 1jemA9 GLY 49 HA3 0.01 0.06 0.24 -0.51 4.01 3.80 1jemA9 VAL 50 H -0.00 0.34 -0.25 -0.55 8.24 7.78 1jemA9 VAL 50 HA -0.00 0.06 0.40 -0.75 4.13 3.83 1jemA9 VAL 50 HB -0.02 0.03 0.08 -0.04 2.12 2.17 1jemA9 VAL 50 HG13 -0.05 -0.01 -0.03 -0.04 0.97 0.83 1jemA9 VAL 50 HG23 -0.02 -0.03 0.04 -0.04 0.95 0.90 1jemA9 VAL 51 H -0.00 0.19 -0.40 -0.55 8.24 7.48 1jemA9 VAL 51 HA -0.01 0.08 0.50 -0.75 4.13 3.95 1jemA9 VAL 51 HB -0.00 0.09 0.07 -0.04 2.12 2.23 1jemA9 VAL 51 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.90 1jemA9 VAL 51 HG23 -0.01 0.03 0.15 -0.04 0.95 1.07 1jemA9 SER 52 H 0.01 0.20 -0.36 -0.55 8.46 7.76 1jemA9 SER 52 HA 0.01 0.02 0.35 -0.75 4.49 4.12 1jemA9 SER 52 HB2 0.02 -0.04 0.07 -0.04 3.95 3.95 1jemA9 SER 52 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 1jemA9 LEU 53 H 0.03 0.16 -0.58 -0.55 8.37 7.43 1jemA9 LEU 53 HA 0.08 0.04 0.41 -0.75 4.35 4.12 1jemA9 LEU 53 HB2 0.07 0.14 0.16 -0.04 1.64 1.97 1jemA9 LEU 53 HB3 0.24 -0.04 -0.04 -0.04 1.64 1.76 1jemA9 LEU 53 HG 0.11 0.01 -0.02 -0.04 1.64 1.69 1jemA9 LEU 53 HD13 0.05 -0.05 -0.05 -0.04 0.93 0.84 1jemA9 LEU 53 HD23 0.23 0.00 -0.03 -0.04 0.89 1.05 1jemA9 GLY 54 H 0.04 0.08 0.06 -0.55 8.43 8.07 1jemA9 GLY 54 HA2 0.03 0.04 0.28 -0.51 4.01 3.84 1jemA9 GLY 54 HA3 0.07 0.20 0.89 -0.51 4.01 4.66 1jemA9 ILE 55 H -0.06 0.07 0.19 -0.55 8.25 7.90 1jemA9 ILE 55 HA -0.12 0.11 0.53 -0.75 4.18 3.95 1jemA9 ILE 55 HB -0.23 -0.05 0.12 -0.04 1.89 1.69 1jemA9 ILE 55 HG12 -1.90 0.00 -0.01 -0.04 1.49 -0.46 1jemA9 ILE 55 HG13 -0.36 -0.08 0.02 -0.04 1.21 0.76 1jemA9 ILE 55 HG23 -0.41 -0.03 0.02 -0.04 0.93 0.46 1jemA9 ILE 55 HD13 -0.25 0.05 0.02 -0.04 0.88 0.65 1jemA9 ALA 56 H -0.05 0.15 0.12 -0.55 8.40 8.08 1jemA9 ALA 56 HA -0.02 0.36 0.55 -0.75 4.34 4.48 1jemA9 ALA 56 HB3 0.02 0.05 -0.07 -0.04 1.41 1.37 1jemA9 LYS 57 H 0.00 0.20 0.05 -0.55 8.42 8.12 1jemA9 LYS 57 HA 0.00 0.01 0.33 -0.75 4.32 3.90 1jemA9 LYS 57 HB2 0.00 0.19 0.22 -0.04 1.87 2.24 1jemA9 LYS 57 HB3 0.01 -0.09 0.05 -0.04 1.79 1.72 1jemA9 LYS 57 HG2 0.01 -0.19 0.03 -0.04 1.46 1.26 1jemA9 LYS 57 HG3 0.00 0.21 -0.50 -0.04 1.46 1.14 1jemA9 LYS 57 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1jemA9 LYS 57 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1jemA9 LYS 57 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.81 1jemA9 LYS 57 HE3 0.01 0.00 -0.16 -0.04 2.99 2.80 1jemA9 GLY 58 H 0.02 0.29 0.24 -0.55 8.43 8.42 1jemA9 GLY 58 HA2 0.03 -0.01 0.42 -0.51 4.01 3.93 1jemA9 GLY 58 HA3 0.03 0.06 0.58 -0.51 4.01 4.17 1jemA9 ALA 59 H 0.04 0.32 0.28 -0.55 8.40 8.50 1jemA9 ALA 59 HA 0.11 0.18 0.77 -0.75 4.34 4.64 1jemA9 ALA 59 HB3 0.15 0.03 -0.02 -0.04 1.41 1.52 1jemA9 GLU 60 H 0.18 0.21 0.19 -0.55 8.60 8.64 1jemA9 GLU 60 HA 0.08 0.13 1.09 -0.75 4.29 4.83 1jemA9 GLU 60 HB2 0.07 -0.04 0.12 -0.04 2.09 2.20 1jemA9 GLU 60 HB3 0.06 0.05 0.02 -0.04 1.99 2.07 1jemA9 GLU 60 HG2 0.03 0.02 -0.06 -0.04 2.34 2.29 1jemA9 GLU 60 HG3 0.05 0.11 -0.22 -0.04 2.34 2.24 1jemA9 ILE 61 H 0.10 0.50 0.33 -0.55 8.25 8.63 1jemA9 ILE 61 HA 0.16 0.38 1.09 -0.75 4.18 5.05 1jemA9 ILE 61 HB 0.07 -0.05 0.03 -0.04 1.89 1.90 1jemA9 ILE 61 HG12 0.10 0.03 -0.06 -0.04 1.49 1.53 1jemA9 ILE 61 HG13 0.20 -0.13 0.05 -0.04 1.21 1.29 1jemA9 ILE 61 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1jemA9 ILE 61 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 1jemA9 THR 62 H 0.10 0.37 0.27 -0.55 8.28 8.48 1jemA9 THR 62 HA 0.09 0.13 1.04 -0.75 4.39 4.90 1jemA9 THR 62 HB 0.05 -0.02 0.13 -0.04 4.32 4.44 1jemA9 THR 62 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1jemA9 ILE 63 H 0.19 0.37 0.24 -0.55 8.25 8.50 1jemA9 ILE 63 HA 0.07 0.33 0.86 -0.75 4.18 4.68 1jemA9 ILE 63 HB 0.30 0.12 0.15 -0.04 1.89 2.41 1jemA9 ILE 63 HG12 0.02 -0.03 -0.12 -0.04 1.49 1.32 1jemA9 ILE 63 HG13 0.20 -0.07 -0.08 -0.04 1.21 1.22 1jemA9 ILE 63 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.77 1jemA9 ILE 63 HD13 -0.30 0.00 -0.09 -0.04 0.88 0.46 1jemA9 SER 64 H 0.04 0.27 0.17 -0.55 8.46 8.40 1jemA9 SER 64 HA 0.03 0.03 0.73 -0.75 4.49 4.53 1jemA9 SER 64 HB2 0.02 0.03 -0.06 -0.04 3.95 3.89 1jemA9 SER 64 HB3 0.02 0.06 -0.10 -0.04 3.93 3.87 1jemA9 ALA 65 H 0.02 0.38 0.03 -0.55 8.40 8.28 1jemA9 ALA 65 HA 0.00 0.07 0.52 -0.75 4.34 4.17 1jemA9 ALA 65 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.40 1jemA9 SER 66 H 0.01 0.34 -0.10 -0.55 8.46 8.16 1jemA9 SER 66 HA 0.01 0.16 0.83 -0.75 4.49 4.73 1jemA9 SER 66 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 1jemA9 SER 66 HB3 0.01 0.03 0.03 -0.04 3.93 3.95 1jemA9 GLY 67 H 0.01 0.27 0.03 -0.55 8.43 8.19 1jemA9 GLY 67 HA2 0.01 0.18 0.35 -0.51 4.01 4.04 1jemA9 GLY 67 HA3 0.02 -0.09 0.44 -0.51 4.01 3.87 1jemA9 ALA 68 H 0.03 0.13 0.04 -0.55 8.40 8.06 1jemA9 ALA 68 HA 0.02 0.24 0.70 -0.75 4.34 4.55 1jemA9 ALA 68 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1jemA9 ASP 69 H 0.05 0.10 0.05 -0.55 8.40 8.06 1jemA9 ASP 69 HA 0.04 0.25 0.73 -0.75 4.63 4.89 1jemA9 ASP 69 HB2 0.15 -0.02 0.21 -0.04 2.71 3.01 1jemA9 ASP 69 HB3 0.09 0.12 0.10 -0.04 2.70 2.97 1jemA9 GLU 70 H 0.01 0.38 -0.89 -0.55 8.60 7.56 1jemA9 GLU 70 HA -0.03 0.01 0.19 -0.75 4.29 3.70 1jemA9 GLU 70 HB2 -0.01 0.28 -0.37 -0.04 2.09 1.94 1jemA9 GLU 70 HB3 0.00 -0.25 -0.32 -0.04 1.99 1.38 1jemA9 GLU 70 HG2 -0.00 -0.00 -0.08 -0.04 2.34 2.22 1jemA9 GLU 70 HG3 -0.01 0.08 -0.18 -0.04 2.34 2.18 1jemA9 ASN 71 H -0.02 0.13 -0.35 -0.55 8.53 7.74 1jemA9 ASN 71 HA -0.04 0.17 0.48 -0.75 4.76 4.62 1jemA9 ASN 71 HB2 -0.01 -0.03 0.05 -0.04 2.88 2.85 1jemA9 ASN 71 HB3 -0.02 0.05 0.00 -0.04 2.79 2.79 1jemA9 ASN 71 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 1jemA9 ASN 71 HD22 -0.01 0.07 0.01 -0.04 7.74 7.77 1jemA9 ASP 72 H -0.05 0.09 -0.26 -0.55 8.40 7.64 1jemA9 ASP 72 HA -0.06 0.10 0.44 -0.75 4.63 4.37 1jemA9 ASP 72 HB2 0.11 0.06 0.09 -0.04 2.71 2.93 1jemA9 ASP 72 HB3 0.23 0.04 0.05 -0.04 2.70 2.98 1jemA9 ALA 73 H -0.36 0.29 -0.37 -0.55 8.40 7.41 1jemA9 ALA 73 HA -2.00 0.11 0.50 -0.75 4.34 2.20 1jemA9 ALA 73 HB3 -0.31 0.01 0.01 -0.04 1.41 1.08 1jemA9 LEU 74 H -0.17 0.47 -0.09 -0.55 8.37 8.04 1jemA9 LEU 74 HA -0.02 -0.00 0.36 -0.75 4.35 3.94 1jemA9 LEU 74 HB2 0.07 -0.05 -0.05 -0.04 1.64 1.57 1jemA9 LEU 74 HB3 -0.01 0.14 0.15 -0.04 1.64 1.88 1jemA9 LEU 74 HG -0.06 0.03 0.15 -0.04 1.64 1.72 1jemA9 LEU 74 HD13 0.02 -0.02 -0.27 -0.04 0.93 0.62 1jemA9 LEU 74 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.80 1jemA9 ASN 75 H -0.08 0.36 -0.30 -0.55 8.53 7.97 1jemA9 ASN 75 HA 0.05 0.06 0.46 -0.75 4.76 4.58 1jemA9 ASN 75 HB2 0.01 -0.02 0.05 -0.04 2.88 2.87 1jemA9 ASN 75 HB3 -0.00 0.04 0.07 -0.04 2.79 2.85 1jemA9 ASN 75 HD21 0.02 -0.03 -0.08 -0.04 7.03 6.89 1jemA9 ASN 75 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 1jemA9 ALA 76 H -0.14 0.22 -0.53 -0.55 8.40 7.40 1jemA9 ALA 76 HA 0.05 0.04 0.42 -0.75 4.34 4.10 1jemA9 ALA 76 HB3 0.08 0.09 0.14 -0.04 1.41 1.67 1jemA9 LEU 77 H -0.07 0.52 -0.05 -0.55 8.37 8.22 1jemA9 LEU 77 HA -0.05 0.03 0.39 -0.75 4.35 3.96 1jemA9 LEU 77 HB2 -0.19 0.09 0.01 -0.04 1.64 1.51 1jemA9 LEU 77 HB3 -0.19 -0.05 0.04 -0.04 1.64 1.40 1jemA9 LEU 77 HG -0.01 -0.05 0.05 -0.04 1.64 1.58 1jemA9 LEU 77 HD13 -0.08 -0.00 -0.05 -0.04 0.93 0.75 1jemA9 LEU 77 HD23 -0.04 -0.04 0.06 -0.04 0.89 0.82 1jemA9 GLU 78 H 0.01 0.29 -0.63 -0.55 8.60 7.73 1jemA9 GLU 78 HA 0.14 0.01 0.40 -0.75 4.29 4.08 1jemA9 GLU 78 HB2 0.39 0.11 0.10 -0.04 2.09 2.65 1jemA9 GLU 78 HB3 0.12 0.11 0.20 -0.04 1.99 2.38 1jemA9 GLU 78 HG2 0.12 0.00 -0.18 -0.04 2.34 2.25 1jemA9 GLU 78 HG3 0.36 -0.05 -0.02 -0.04 2.34 2.59 1jemA9 GLU 79 H 0.05 0.58 -0.01 -0.55 8.60 8.67 1jemA9 GLU 79 HA 0.04 0.02 0.40 -0.75 4.29 4.00 1jemA9 GLU 79 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 1jemA9 GLU 79 HB3 0.03 0.01 0.14 -0.04 1.99 2.13 1jemA9 GLU 79 HG2 0.03 0.25 0.27 -0.04 2.34 2.85 1jemA9 GLU 79 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 1jemA9 THR 80 H -0.00 0.33 -0.59 -0.55 8.28 7.48 1jemA9 THR 80 HA -0.00 0.04 0.50 -0.75 4.39 4.18 1jemA9 THR 80 HB -0.05 0.13 0.11 -0.04 4.32 4.46 1jemA9 THR 80 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.13 1jemA9 MET 81 H -0.04 0.55 -0.13 -0.55 8.47 8.31 1jemA9 MET 81 HA -0.04 -0.09 0.56 -0.75 4.52 4.20 1jemA9 MET 81 HB2 -0.02 0.23 0.29 -0.04 2.15 2.61 1jemA9 MET 81 HB3 0.02 0.22 0.20 -0.04 2.03 2.43 1jemA9 MET 81 HG2 -0.15 -0.04 0.04 -0.04 2.63 2.43 1jemA9 MET 81 HG3 -0.41 0.02 0.01 -0.04 2.56 2.13 1jemA9 MET 81 HE3 -0.19 -0.00 -0.11 -0.04 2.10 1.76 1jemA9 LYS 82 H 0.03 0.36 -0.25 -0.55 8.42 7.99 1jemA9 LYS 82 HA 0.03 0.08 0.56 -0.75 4.32 4.24 1jemA9 LYS 82 HB2 0.04 0.04 0.12 -0.04 1.87 2.04 1jemA9 LYS 82 HB3 0.03 0.00 0.01 -0.04 1.79 1.79 1jemA9 LYS 82 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 1jemA9 LYS 82 HG3 0.07 0.02 -0.02 -0.04 1.46 1.49 1jemA9 LYS 82 HD2 0.07 -0.00 -0.05 -0.04 1.69 1.66 1jemA9 LYS 82 HD3 0.03 0.00 -0.01 -0.04 1.68 1.67 1jemA9 LYS 82 HE2 0.02 0.01 0.00 -0.04 2.99 2.99 1jemA9 LYS 82 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 1jemA9 SER 83 H 0.01 0.24 -0.29 -0.55 8.46 7.87 1jemA9 SER 83 HA 0.01 0.10 0.57 -0.75 4.49 4.41 1jemA9 SER 83 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 1jemA9 SER 83 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 1jemA9 GLU 84 H -0.00 0.41 0.07 -0.55 8.60 8.53 1jemA9 GLU 84 HA -0.00 0.09 0.46 -0.75 4.29 4.08 1jemA9 GLU 84 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.12 1jemA9 GLU 84 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.92 1jemA9 GLU 84 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1jemA9 GLU 84 HG3 -0.01 0.08 0.11 -0.04 2.34 2.48 1jemA9 GLY 85 H 0.00 0.11 -0.47 -0.55 8.43 7.52 1jemA9 GLY 85 HA2 0.01 0.07 0.17 -0.51 4.01 3.75 1jemA9 GLY 85 HA3 0.00 0.13 0.57 -0.51 4.01 4.21 1jemA9 LEU 86 H -0.01 0.24 0.15 -0.55 8.37 8.21 1jemA9 LEU 86 HA -0.01 0.08 0.59 -0.75 4.35 4.25 1jemA9 LEU 86 HB2 -0.03 -0.02 0.23 -0.04 1.64 1.78 1jemA9 LEU 86 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.55 1jemA9 LEU 86 HG -0.02 -0.01 -0.09 -0.04 1.64 1.48 1jemA9 LEU 86 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 1jemA9 LEU 86 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 1jemA9 GLY 87 H 0.01 0.28 0.17 -0.55 8.43 8.34 1jemA9 GLY 87 HA2 0.03 -0.05 0.72 -0.51 4.01 4.20 1jemA9 GLY 87 HA3 0.05 0.04 0.35 -0.51 4.01 3.93 1jemA9 GLU 88 H 0.05 0.26 0.11 -0.55 8.60 8.47 1jemA9 GLU 88 HA 0.11 0.20 0.61 -0.75 4.29 4.44 1jemA9 GLU 88 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 1jemA9 GLU 88 HB3 0.04 0.09 -0.17 -0.04 1.99 1.91 1jemA9 GLU 88 HG2 0.03 -0.02 0.04 -0.04 2.34 2.34 1jemA9 GLU 88 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34