============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 21 1.000 6.491 -5.059 -3.271 -99.200 -91.000 TRP 49 1.040 4.052 2.571 0.555 -99.200 -91.000 TRP6 49 1.020 4.482 0.283 0.265 -99.200 -91.000 PHE 50 1.000 0.714 -2.235 -3.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pogA12 ARG 1 H -0.01 0.00 0.12 -0.55 8.46 8.02 1pogA12 ARG 1 HA -0.01 0.09 0.22 -0.75 4.34 3.89 1pogA12 ARG 1 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.87 1pogA12 ARG 1 HB3 -0.01 -0.07 0.03 -0.04 1.80 1.71 1pogA12 ARG 1 HG2 -0.01 -0.02 -0.09 -0.04 1.67 1.51 1pogA12 ARG 1 HG3 -0.01 0.07 0.12 -0.04 1.67 1.81 1pogA12 ARG 1 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1pogA12 ARG 1 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1pogA12 ARG 2 H -0.01 -0.05 0.06 -0.55 8.46 7.91 1pogA12 ARG 2 HA -0.01 -0.02 0.35 -0.75 4.34 3.92 1pogA12 ARG 2 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 1pogA12 ARG 2 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.84 1pogA12 ARG 2 HG2 -0.00 -0.06 0.08 -0.04 1.67 1.64 1pogA12 ARG 2 HG3 -0.00 0.07 -0.09 -0.04 1.67 1.61 1pogA12 ARG 2 HD2 -0.00 0.02 0.00 -0.04 3.22 3.19 1pogA12 ARG 2 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.18 1pogA12 ARG 3 H -0.01 0.05 0.16 -0.55 8.46 8.11 1pogA12 ARG 3 HA -0.01 0.03 0.46 -0.75 4.34 4.07 1pogA12 ARG 3 HB2 -0.00 0.14 0.12 -0.04 1.90 2.11 1pogA12 ARG 3 HB3 -0.00 0.02 0.09 -0.04 1.80 1.86 1pogA12 ARG 3 HG2 -0.00 0.01 0.01 -0.04 1.67 1.64 1pogA12 ARG 3 HG3 -0.00 0.04 0.07 -0.04 1.67 1.74 1pogA12 ARG 3 HD2 -0.01 -0.13 -0.13 -0.04 3.22 2.91 1pogA12 ARG 3 HD3 -0.00 0.03 -0.14 -0.04 3.22 3.07 1pogA12 LYS 4 H -0.01 0.13 0.14 -0.55 8.42 8.13 1pogA12 LYS 4 HA -0.01 -0.21 0.30 -0.75 4.32 3.64 1pogA12 LYS 4 HB2 -0.01 0.09 0.06 -0.04 1.87 1.96 1pogA12 LYS 4 HB3 -0.01 0.14 -0.11 -0.04 1.79 1.77 1pogA12 LYS 4 HG2 -0.00 0.12 -0.04 -0.04 1.46 1.50 1pogA12 LYS 4 HG3 -0.00 -0.06 -0.04 -0.04 1.46 1.32 1pogA12 LYS 4 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.59 1pogA12 LYS 4 HD3 -0.00 -0.12 -0.31 -0.04 1.68 1.20 1pogA12 LYS 4 HE2 -0.00 0.05 -0.07 -0.04 2.99 2.93 1pogA12 LYS 4 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 1pogA12 LYS 5 H -0.01 0.05 -0.44 -0.55 8.42 7.47 1pogA12 LYS 5 HA -0.01 -0.05 0.35 -0.75 4.32 3.86 1pogA12 LYS 5 HB2 -0.00 0.20 -0.26 -0.04 1.87 1.76 1pogA12 LYS 5 HB3 -0.01 0.14 -0.13 -0.04 1.79 1.75 1pogA12 LYS 5 HG2 -0.00 0.02 -0.04 -0.04 1.46 1.39 1pogA12 LYS 5 HG3 -0.00 -0.08 -0.10 -0.04 1.46 1.24 1pogA12 LYS 5 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.57 1pogA12 LYS 5 HD3 -0.00 -0.13 -0.03 -0.04 1.68 1.48 1pogA12 LYS 5 HE2 0.00 -0.12 0.04 -0.04 2.99 2.88 1pogA12 LYS 5 HE3 -0.00 0.23 0.11 -0.04 2.99 3.29 1pogA12 ARG 6 H -0.01 0.13 -0.11 -0.55 8.46 7.92 1pogA12 ARG 6 HA -0.01 0.14 0.52 -0.75 4.34 4.24 1pogA12 ARG 6 HB2 -0.02 0.20 0.01 -0.04 1.90 2.04 1pogA12 ARG 6 HB3 -0.03 0.10 0.06 -0.04 1.80 1.89 1pogA12 ARG 6 HG2 -0.03 -0.22 -0.23 -0.04 1.67 1.15 1pogA12 ARG 6 HG3 -0.02 0.02 0.03 -0.04 1.67 1.65 1pogA12 ARG 6 HD2 -0.05 0.02 0.07 -0.04 3.22 3.22 1pogA12 ARG 6 HD3 -0.04 -0.01 0.06 -0.04 3.22 3.19 1pogA12 THR 7 H -0.01 0.23 -0.00 -0.55 8.28 7.95 1pogA12 THR 7 HA -0.01 0.09 0.59 -0.75 4.39 4.32 1pogA12 THR 7 HB 0.00 0.05 0.06 -0.04 4.32 4.39 1pogA12 THR 7 HG23 0.01 0.01 0.03 -0.04 1.22 1.24 1pogA12 SER 8 H -0.02 0.21 -0.22 -0.55 8.46 7.89 1pogA12 SER 8 HA -0.00 0.11 0.34 -0.75 4.49 4.18 1pogA12 SER 8 HB2 -0.01 0.14 0.08 -0.04 3.95 4.13 1pogA12 SER 8 HB3 -0.01 -0.04 0.10 -0.04 3.93 3.93 1pogA12 ILE 9 H 0.00 0.24 -0.06 -0.55 8.25 7.88 1pogA12 ILE 9 HA -0.06 0.02 0.50 -0.75 4.18 3.89 1pogA12 ILE 9 HB 0.03 0.08 0.14 -0.04 1.89 2.10 1pogA12 ILE 9 HG12 -0.02 -0.03 -0.15 -0.04 1.49 1.25 1pogA12 ILE 9 HG13 0.03 -0.06 -0.06 -0.04 1.21 1.08 1pogA12 ILE 9 HG23 -0.18 0.03 -0.22 -0.04 0.93 0.52 1pogA12 ILE 9 HD13 0.17 0.03 -0.03 -0.04 0.88 1.01 1pogA12 GLU 10 H -0.04 0.12 -0.02 -0.55 8.60 8.11 1pogA12 GLU 10 HA -0.01 0.24 0.58 -0.75 4.29 4.35 1pogA12 GLU 10 HB2 -0.03 -0.07 0.14 -0.04 2.09 2.09 1pogA12 GLU 10 HB3 -0.02 0.06 0.10 -0.04 1.99 2.09 1pogA12 GLU 10 HG2 -0.01 0.08 -0.11 -0.04 2.34 2.26 1pogA12 GLU 10 HG3 -0.01 -0.07 -0.32 -0.04 2.34 1.89 1pogA12 THR 11 H -0.03 0.07 0.10 -0.55 8.28 7.87 1pogA12 THR 11 HA -0.03 0.28 0.87 -0.75 4.39 4.75 1pogA12 THR 11 HB -0.03 -0.08 0.20 -0.04 4.32 4.37 1pogA12 THR 11 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.18 1pogA12 ASN 12 H -0.04 0.15 0.14 -0.55 8.53 8.23 1pogA12 ASN 12 HA -0.07 0.11 0.33 -0.75 4.76 4.38 1pogA12 ASN 12 HB2 -0.04 0.05 0.15 -0.04 2.88 3.01 1pogA12 ASN 12 HB3 -0.05 -0.01 0.15 -0.04 2.79 2.84 1pogA12 ASN 12 HD21 -0.04 -0.01 0.04 -0.04 7.03 6.98 1pogA12 ASN 12 HD22 -0.04 0.08 0.01 -0.04 7.74 7.74 1pogA12 ILE 13 H -0.09 0.10 -0.05 -0.55 8.25 7.66 1pogA12 ILE 13 HA -0.16 0.18 0.78 -0.75 4.18 4.22 1pogA12 ILE 13 HB -0.10 0.04 0.07 -0.04 1.89 1.85 1pogA12 ILE 13 HG12 -0.11 0.03 -0.02 -0.04 1.49 1.34 1pogA12 ILE 13 HG13 -0.18 0.01 0.02 -0.04 1.21 1.02 1pogA12 ILE 13 HG23 -0.11 -0.00 -0.05 -0.04 0.93 0.73 1pogA12 ILE 13 HD13 -0.19 0.00 -0.05 -0.04 0.88 0.60 1pogA12 ARG 14 H -0.16 0.16 -0.60 -0.55 8.46 7.31 1pogA12 ARG 14 HA -0.54 0.15 0.74 -0.75 4.34 3.94 1pogA12 ARG 14 HB2 -0.09 0.04 -0.18 -0.04 1.90 1.63 1pogA12 ARG 14 HB3 -0.09 0.13 0.03 -0.04 1.80 1.83 1pogA12 ARG 14 HG2 0.04 0.04 -0.01 -0.04 1.67 1.70 1pogA12 ARG 14 HG3 0.04 -0.04 -0.04 -0.04 1.67 1.60 1pogA12 ARG 14 HD2 0.09 -0.05 -0.00 -0.04 3.22 3.21 1pogA12 ARG 14 HD3 0.04 0.12 -0.03 -0.04 3.22 3.30 1pogA12 VAL 15 H -0.16 0.28 -0.02 -0.55 8.24 7.80 1pogA12 VAL 15 HA -0.12 0.14 0.62 -0.75 4.13 4.02 1pogA12 VAL 15 HB -0.06 0.03 -0.07 -0.04 2.12 1.99 1pogA12 VAL 15 HG13 -0.04 0.02 -0.00 -0.04 0.97 0.91 1pogA12 VAL 15 HG23 -0.07 0.05 -0.03 -0.04 0.95 0.86 1pogA12 ALA 16 H -0.15 0.47 0.09 -0.55 8.40 8.27 1pogA12 ALA 16 HA -0.09 0.08 0.54 -0.75 4.34 4.11 1pogA12 ALA 16 HB3 -0.11 0.01 0.08 -0.04 1.41 1.35 1pogA12 LEU 17 H -0.41 0.04 -0.67 -0.55 8.37 6.78 1pogA12 LEU 17 HA -0.40 0.08 0.63 -0.75 4.35 3.91 1pogA12 LEU 17 HB2 -1.20 0.11 0.11 -0.04 1.64 0.63 1pogA12 LEU 17 HB3 -1.46 0.01 -0.00 -0.04 1.64 0.14 1pogA12 LEU 17 HG -0.42 0.14 0.08 -0.04 1.64 1.39 1pogA12 LEU 17 HD13 -0.27 -0.04 -0.00 -0.04 0.93 0.57 1pogA12 LEU 17 HD23 -0.41 -0.01 -0.06 -0.04 0.89 0.37 1pogA12 GLU 18 H -0.51 0.11 -0.42 -0.55 8.60 7.23 1pogA12 GLU 18 HA -0.06 0.17 0.73 -0.75 4.29 4.38 1pogA12 GLU 18 HB2 0.15 0.05 0.11 -0.04 2.09 2.36 1pogA12 GLU 18 HB3 -0.13 0.14 0.23 -0.04 1.99 2.19 1pogA12 GLU 18 HG2 0.04 0.01 -0.15 -0.04 2.34 2.20 1pogA12 GLU 18 HG3 0.06 -0.00 -0.06 -0.04 2.34 2.30 1pogA12 LYS 19 H -0.08 0.64 -0.03 -0.55 8.42 8.40 1pogA12 LYS 19 HA 0.08 0.09 0.40 -0.75 4.32 4.14 1pogA12 LYS 19 HB2 -0.01 0.02 0.08 -0.04 1.87 1.93 1pogA12 LYS 19 HB3 -0.02 0.02 0.13 -0.04 1.79 1.88 1pogA12 LYS 19 HG2 0.02 0.00 -0.04 -0.04 1.46 1.40 1pogA12 LYS 19 HG3 0.03 0.00 0.01 -0.04 1.46 1.46 1pogA12 LYS 19 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1pogA12 LYS 19 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 1pogA12 LYS 19 HE2 0.00 0.01 -0.03 -0.04 2.99 2.92 1pogA12 LYS 19 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1pogA12 SER 20 H 0.06 0.24 -0.40 -0.55 8.46 7.81 1pogA12 SER 20 HA 0.14 -0.00 0.47 -0.75 4.49 4.34 1pogA12 SER 20 HB2 0.40 -0.03 0.01 -0.04 3.95 4.29 1pogA12 SER 20 HB3 0.08 0.12 0.15 -0.04 3.93 4.23 1pogA12 PHE 21 H 0.45 0.24 -0.28 -0.55 8.34 8.20 1pogA12 PHE 21 HA -0.03 0.19 0.45 -0.75 4.62 4.47 1pogA12 PHE 21 HB2 0.45 0.07 0.14 -0.04 3.15 3.77 1pogA12 PHE 21 HB3 0.23 0.21 0.11 -0.04 3.06 3.57 1pogA12 PHE 21 HD2 0.00 -0.03 -0.09 -0.04 7.28 7.12 1pogA12 PHE 21 HE2 -0.01 -0.05 -0.07 -0.04 7.38 7.21 1pogA12 PHE 21 HZ -0.02 0.11 -0.12 -0.04 7.32 7.25 1pogA12 LEU 22 H 0.30 0.22 -0.29 -0.55 8.37 8.04 1pogA12 LEU 22 HA 0.16 0.03 0.34 -0.75 4.35 4.13 1pogA12 LEU 22 HB2 0.11 0.08 0.04 -0.04 1.64 1.83 1pogA12 LEU 22 HB3 0.09 -0.06 0.06 -0.04 1.64 1.69 1pogA12 LEU 22 HG 0.20 0.24 0.03 -0.04 1.64 2.07 1pogA12 LEU 22 HD13 0.08 -0.04 -0.06 -0.04 0.93 0.87 1pogA12 LEU 22 HD23 0.22 0.01 -0.06 -0.04 0.89 1.02 1pogA12 GLU 23 H 0.10 0.23 -0.60 -0.55 8.60 7.78 1pogA12 GLU 23 HA 0.03 0.06 0.63 -0.75 4.29 4.25 1pogA12 GLU 23 HB2 0.05 0.05 0.09 -0.04 2.09 2.23 1pogA12 GLU 23 HB3 0.05 0.09 0.17 -0.04 1.99 2.26 1pogA12 GLU 23 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 1pogA12 GLU 23 HG3 0.03 -0.04 0.01 -0.04 2.34 2.31 1pogA12 ASN 24 H 0.02 0.39 0.05 -0.55 8.53 8.44 1pogA12 ASN 24 HA -0.06 0.12 0.63 -0.75 4.76 4.69 1pogA12 ASN 24 HB2 -0.04 -0.00 -0.08 -0.04 2.88 2.72 1pogA12 ASN 24 HB3 -0.06 -0.10 -0.04 -0.04 2.79 2.55 1pogA12 ASN 24 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.89 1pogA12 ASN 24 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1pogA12 GLN 25 H -0.16 0.00 0.09 -0.55 8.47 7.86 1pogA12 GLN 25 HA -0.68 0.24 0.62 -0.75 4.36 3.79 1pogA12 GLN 25 HB2 -0.28 -0.03 0.11 -0.04 2.15 1.91 1pogA12 GLN 25 HB3 -0.37 -0.05 -0.01 -0.04 2.02 1.55 1pogA12 GLN 25 HG2 -1.62 0.01 0.08 -0.04 2.40 0.82 1pogA12 GLN 25 HG3 -0.77 0.12 -0.02 -0.04 2.39 1.68 1pogA12 GLN 25 HE21 -0.11 0.04 -0.02 -0.04 6.97 6.84 1pogA12 GLN 25 HE22 -0.06 -0.05 -0.00 -0.04 7.69 7.54 1pogA12 LYS 26 H -0.19 -0.02 -0.11 -0.55 8.42 7.55 1pogA12 LYS 26 HA -0.19 0.18 0.58 -0.75 4.32 4.13 1pogA12 LYS 26 HB2 -0.13 0.06 0.00 -0.04 1.87 1.76 1pogA12 LYS 26 HB3 -0.10 -0.02 0.16 -0.04 1.79 1.80 1pogA12 LYS 26 HG2 -0.06 -0.16 0.03 -0.04 1.46 1.23 1pogA12 LYS 26 HG3 -0.08 0.06 0.03 -0.04 1.46 1.43 1pogA12 LYS 26 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1pogA12 LYS 26 HD3 -0.06 0.05 0.02 -0.04 1.68 1.65 1pogA12 LYS 26 HE2 -0.05 0.02 0.05 -0.04 2.99 2.97 1pogA12 LYS 26 HE3 -0.04 -0.06 0.05 -0.04 2.99 2.90 1pogA12 PRO 27 HA -0.02 0.09 0.66 -0.51 4.44 4.65 1pogA12 PRO 27 HB2 0.11 -0.03 0.06 -0.04 2.28 2.37 1pogA12 PRO 27 HB3 -0.01 0.08 -0.01 -0.04 2.02 2.05 1pogA12 PRO 27 HG2 -0.45 -0.06 -0.01 -0.04 2.03 1.48 1pogA12 PRO 27 HG3 -0.25 0.13 -0.11 -0.04 2.03 1.76 1pogA12 PRO 27 HD2 -0.49 0.15 -0.17 -0.04 3.68 3.12 1pogA12 PRO 27 HD3 -0.33 0.31 -0.50 -0.04 3.65 3.09 1pogA12 THR 28 H -0.03 0.27 -0.40 -0.55 8.28 7.58 1pogA12 THR 28 HA 0.06 0.32 0.46 -0.75 4.39 4.47 1pogA12 THR 28 HB 0.02 -0.08 0.13 -0.04 4.32 4.35 1pogA12 THR 28 HG23 -0.05 0.03 -0.14 -0.04 1.22 1.03 1pogA12 SER 29 H 0.04 0.21 0.11 -0.55 8.46 8.27 1pogA12 SER 29 HA 0.06 0.08 0.26 -0.75 4.49 4.13 1pogA12 SER 29 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 1pogA12 SER 29 HB3 0.03 0.06 -0.00 -0.04 3.93 3.97 1pogA12 GLU 30 H 0.03 0.06 -0.41 -0.55 8.60 7.74 1pogA12 GLU 30 HA 0.03 0.14 0.70 -0.75 4.29 4.40 1pogA12 GLU 30 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 1pogA12 GLU 30 HB3 0.02 0.05 0.00 -0.04 1.99 2.03 1pogA12 GLU 30 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 1pogA12 GLU 30 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 1pogA12 GLU 31 H 0.04 0.05 -0.12 -0.55 8.60 8.03 1pogA12 GLU 31 HA 0.05 0.01 0.45 -0.75 4.29 4.05 1pogA12 GLU 31 HB2 0.04 -0.10 -0.07 -0.04 2.09 1.92 1pogA12 GLU 31 HB3 0.09 0.38 -0.40 -0.04 1.99 2.03 1pogA12 GLU 31 HG2 0.05 -0.00 0.01 -0.04 2.34 2.36 1pogA12 GLU 31 HG3 0.10 0.03 -0.02 -0.04 2.34 2.41 1pogA12 ILE 32 H 0.10 0.40 -0.30 -0.55 8.25 7.89 1pogA12 ILE 32 HA 0.14 0.08 0.40 -0.75 4.18 4.05 1pogA12 ILE 32 HB 0.10 0.04 -0.02 -0.04 1.89 1.97 1pogA12 ILE 32 HG12 0.16 -0.05 -0.04 -0.04 1.49 1.52 1pogA12 ILE 32 HG13 0.19 -0.03 -0.07 -0.04 1.21 1.27 1pogA12 ILE 32 HG23 0.06 -0.01 -0.07 -0.04 0.93 0.87 1pogA12 ILE 32 HD13 0.32 0.01 -0.14 -0.04 0.88 1.03 1pogA12 THR 33 H 0.05 0.23 -0.24 -0.55 8.28 7.78 1pogA12 THR 33 HA 0.02 0.02 0.46 -0.75 4.39 4.14 1pogA12 THR 33 HB 0.03 0.21 0.17 -0.04 4.32 4.69 1pogA12 THR 33 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 1pogA12 MET 34 H 0.04 0.31 -0.11 -0.55 8.47 8.16 1pogA12 MET 34 HA 0.02 0.03 0.40 -0.75 4.52 4.22 1pogA12 MET 34 HB2 0.04 0.06 0.14 -0.04 2.15 2.35 1pogA12 MET 34 HB3 0.03 0.01 0.02 -0.04 2.03 2.05 1pogA12 MET 34 HG2 0.02 -0.01 0.01 -0.04 2.63 2.61 1pogA12 MET 34 HG3 0.03 0.12 0.05 -0.04 2.56 2.71 1pogA12 MET 34 HE3 0.02 -0.01 -0.10 -0.04 2.10 1.97 1pogA12 ILE 35 H 0.05 0.57 -0.15 -0.55 8.25 8.17 1pogA12 ILE 35 HA 0.02 0.05 0.48 -0.75 4.18 3.98 1pogA12 ILE 35 HB 0.04 0.10 0.12 -0.04 1.89 2.11 1pogA12 ILE 35 HG12 0.10 -0.03 0.01 -0.04 1.49 1.52 1pogA12 ILE 35 HG13 0.10 0.05 0.05 -0.04 1.21 1.37 1pogA12 ILE 35 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 1pogA12 ILE 35 HD13 0.32 -0.01 -0.10 -0.04 0.88 1.04 1pogA12 ALA 36 H 0.01 0.44 -0.16 -0.55 8.40 8.14 1pogA12 ALA 36 HA -0.03 -0.09 0.33 -0.75 4.34 3.80 1pogA12 ALA 36 HB3 -0.01 0.07 0.02 -0.04 1.41 1.46 1pogA12 ASP 37 H 0.00 0.39 -0.31 -0.55 8.40 7.93 1pogA12 ASP 37 HA -0.00 0.02 0.53 -0.75 4.63 4.43 1pogA12 ASP 37 HB2 0.01 0.14 0.11 -0.04 2.71 2.93 1pogA12 ASP 37 HB3 0.00 0.06 0.06 -0.04 2.70 2.78 1pogA12 GLN 38 H 0.00 0.39 -0.18 -0.55 8.47 8.14 1pogA12 GLN 38 HA -0.00 0.05 0.58 -0.75 4.36 4.22 1pogA12 GLN 38 HB2 0.00 0.04 0.16 -0.04 2.15 2.31 1pogA12 GLN 38 HB3 0.00 0.06 0.16 -0.04 2.02 2.19 1pogA12 GLN 38 HG2 -0.00 -0.03 0.16 -0.04 2.40 2.49 1pogA12 GLN 38 HG3 -0.00 -0.03 0.09 -0.04 2.39 2.41 1pogA12 GLN 38 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1pogA12 GLN 38 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 1pogA12 LEU 39 H -0.01 0.29 -0.96 -0.55 8.37 7.14 1pogA12 LEU 39 HA -0.03 0.07 0.55 -0.75 4.35 4.20 1pogA12 LEU 39 HB2 -0.03 0.29 -0.41 -0.04 1.64 1.45 1pogA12 LEU 39 HB3 -0.04 0.00 -0.01 -0.04 1.64 1.55 1pogA12 LEU 39 HG -0.05 0.07 -0.04 -0.04 1.64 1.59 1pogA12 LEU 39 HD13 -0.09 0.01 -0.17 -0.04 0.93 0.64 1pogA12 LEU 39 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.69 1pogA12 ASN 40 H -0.04 0.15 -0.09 -0.55 8.53 8.01 1pogA12 ASN 40 HA -0.02 -0.02 0.48 -0.75 4.76 4.45 1pogA12 ASN 40 HB2 -0.02 0.10 0.07 -0.04 2.88 2.99 1pogA12 ASN 40 HB3 -0.03 -0.02 0.14 -0.04 2.79 2.84 1pogA12 ASN 40 HD21 -0.01 0.55 0.03 -0.04 7.03 7.56 1pogA12 ASN 40 HD22 -0.01 -0.17 0.02 -0.04 7.74 7.54 1pogA12 MET 41 H -0.03 0.40 0.06 -0.55 8.47 8.36 1pogA12 MET 41 HA -0.04 0.12 0.82 -0.75 4.52 4.67 1pogA12 MET 41 HB2 -0.06 -0.06 -0.08 -0.04 2.15 1.92 1pogA12 MET 41 HB3 -0.05 0.07 -0.01 -0.04 2.03 2.00 1pogA12 MET 41 HG2 -0.09 -0.05 -0.02 -0.04 2.63 2.43 1pogA12 MET 41 HG3 -0.11 0.04 -0.06 -0.04 2.56 2.38 1pogA12 MET 41 HE3 -0.07 -0.00 -0.00 -0.04 2.10 1.99 1pogA12 GLU 42 H -0.03 0.45 0.28 -0.55 8.60 8.75 1pogA12 GLU 42 HA -0.01 0.35 0.67 -0.75 4.29 4.54 1pogA12 GLU 42 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 1pogA12 GLU 42 HB3 -0.00 0.15 0.03 -0.04 1.99 2.12 1pogA12 GLU 42 HG2 0.01 -0.33 0.15 -0.04 2.34 2.12 1pogA12 GLU 42 HG3 0.00 0.15 0.15 -0.04 2.34 2.60 1pogA12 LYS 43 H 0.00 0.11 0.15 -0.55 8.42 8.14 1pogA12 LYS 43 HA 0.01 0.18 0.79 -0.75 4.32 4.54 1pogA12 LYS 43 HB2 0.02 0.05 0.06 -0.04 1.87 1.95 1pogA12 LYS 43 HB3 0.03 0.01 -0.02 -0.04 1.79 1.76 1pogA12 LYS 43 HG2 0.02 0.01 -0.04 -0.04 1.46 1.40 1pogA12 LYS 43 HG3 -0.00 0.13 -0.28 -0.04 1.46 1.26 1pogA12 LYS 43 HD2 0.02 -0.06 -0.17 -0.04 1.69 1.44 1pogA12 LYS 43 HD3 0.02 0.16 -0.18 -0.04 1.68 1.63 1pogA12 LYS 43 HE2 0.00 0.11 -0.09 -0.04 2.99 2.97 1pogA12 LYS 43 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1pogA12 GLU 44 H 0.02 0.02 0.09 -0.55 8.60 8.19 1pogA12 GLU 44 HA 0.03 0.15 0.54 -0.75 4.29 4.26 1pogA12 GLU 44 HB2 0.02 0.06 0.15 -0.04 2.09 2.28 1pogA12 GLU 44 HB3 0.02 -0.06 0.14 -0.04 1.99 2.04 1pogA12 GLU 44 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 1pogA12 GLU 44 HG3 0.02 0.02 -0.10 -0.04 2.34 2.25 1pogA12 VAL 45 H 0.02 0.03 -0.15 -0.55 8.24 7.59 1pogA12 VAL 45 HA 0.05 0.12 0.32 -0.75 4.13 3.87 1pogA12 VAL 45 HB 0.02 0.03 0.07 -0.04 2.12 2.20 1pogA12 VAL 45 HG13 -0.00 0.05 -0.12 -0.04 0.97 0.86 1pogA12 VAL 45 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 1pogA12 ILE 46 H 0.01 0.08 -0.39 -0.55 8.25 7.40 1pogA12 ILE 46 HA -0.03 0.10 0.39 -0.75 4.18 3.88 1pogA12 ILE 46 HB -0.03 0.04 0.07 -0.04 1.89 1.93 1pogA12 ILE 46 HG12 -0.15 -0.04 0.00 -0.04 1.49 1.26 1pogA12 ILE 46 HG13 -0.05 0.09 0.09 -0.04 1.21 1.29 1pogA12 ILE 46 HG23 -0.49 0.01 -0.07 -0.04 0.93 0.34 1pogA12 ILE 46 HD13 -0.07 0.01 -0.01 -0.04 0.88 0.76 1pogA12 ARG 47 H 0.07 0.38 -0.16 -0.55 8.46 8.20 1pogA12 ARG 47 HA 0.23 0.06 0.42 -0.75 4.34 4.29 1pogA12 ARG 47 HB2 0.09 0.01 0.13 -0.04 1.90 2.09 1pogA12 ARG 47 HB3 0.07 0.07 0.13 -0.04 1.80 2.03 1pogA12 ARG 47 HG2 0.08 0.02 -0.07 -0.04 1.67 1.67 1pogA12 ARG 47 HG3 0.12 -0.03 0.04 -0.04 1.67 1.75 1pogA12 ARG 47 HD2 0.06 -0.02 0.01 -0.04 3.22 3.23 1pogA12 ARG 47 HD3 0.05 0.01 -0.01 -0.04 3.22 3.24 1pogA12 VAL 48 H 0.08 0.30 -0.26 -0.55 8.24 7.82 1pogA12 VAL 48 HA 0.04 0.04 0.52 -0.75 4.13 3.98 1pogA12 VAL 48 HB 0.06 0.08 0.13 -0.04 2.12 2.35 1pogA12 VAL 48 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 1pogA12 VAL 48 HG23 0.03 -0.03 0.00 -0.04 0.95 0.92 1pogA12 TRP 49 H 0.18 0.49 -0.09 -0.55 7.97 8.01 1pogA12 TRP 49 HA 0.01 -0.00 0.49 -0.75 4.62 4.36 1pogA12 TRP 49 HB2 -0.06 0.03 0.17 -0.04 3.23 3.33 1pogA12 TRP 49 HB3 -0.12 0.06 0.18 -0.04 3.23 3.31 1pogA12 TRP 49 HD1 -0.04 -0.05 0.01 -0.04 7.22 7.10 1pogA12 TRP 49 HE1 -0.04 -0.05 -0.06 -0.04 10.20 10.00 1pogA12 TRP 49 HE3 -0.05 -0.00 -0.20 -0.04 7.59 7.29 1pogA12 TRP 49 HZ2 -0.08 -0.07 0.02 -0.04 7.44 7.27 1pogA12 TRP 49 HZ3 0.14 0.05 -0.01 -0.04 7.13 7.27 1pogA12 TRP 49 HH2 -0.26 0.10 0.07 -0.04 7.19 7.06 1pogA12 PHE 50 H 0.37 0.63 -0.09 -0.55 8.34 8.70 1pogA12 PHE 50 HA 0.09 0.09 0.47 -0.75 4.62 4.52 1pogA12 PHE 50 HB2 0.17 0.03 0.14 -0.04 3.15 3.45 1pogA12 PHE 50 HB3 0.18 -0.02 -0.02 -0.04 3.06 3.16 1pogA12 PHE 50 HD2 0.44 -0.03 -0.04 -0.04 7.28 7.60 1pogA12 PHE 50 HE2 0.23 0.05 -0.01 -0.04 7.38 7.61 1pogA12 PHE 50 HZ 0.15 -0.05 -0.12 -0.04 7.32 7.26 1pogA12 CYS 51 H 0.13 0.38 -0.22 -0.55 8.50 8.24 1pogA12 CYS 51 HA 0.04 0.01 0.48 -0.75 4.58 4.35 1pogA12 CYS 51 HB2 0.05 0.15 0.19 -0.04 2.97 3.32 1pogA12 CYS 51 HB3 -0.00 0.04 0.13 -0.04 2.97 3.10 1pogA12 ASN 52 H -0.13 0.43 -0.18 -0.55 8.53 8.11 1pogA12 ASN 52 HA -0.12 0.02 0.49 -0.75 4.76 4.40 1pogA12 ASN 52 HB2 -0.16 0.03 0.11 -0.04 2.88 2.82 1pogA12 ASN 52 HB3 -0.41 0.09 0.20 -0.04 2.79 2.62 1pogA12 ASN 52 HD21 -0.09 -0.00 -0.00 -0.04 7.03 6.89 1pogA12 ASN 52 HD22 -0.09 -0.03 -0.02 -0.04 7.74 7.56 1pogA12 ARG 53 H -0.69 0.57 0.12 -0.55 8.46 7.91 1pogA12 ARG 53 HA -0.35 0.05 0.47 -0.75 4.34 3.75 1pogA12 ARG 53 HB2 -1.62 -0.00 0.21 -0.04 1.90 0.44 1pogA12 ARG 53 HB3 -0.86 -0.02 0.10 -0.04 1.80 0.98 1pogA12 ARG 53 HG2 -0.34 0.15 0.24 -0.04 1.67 1.68 1pogA12 ARG 53 HG3 -0.25 -0.09 0.25 -0.04 1.67 1.54 1pogA12 ARG 53 HD2 -1.72 -0.09 0.02 -0.04 3.22 1.39 1pogA12 ARG 53 HD3 -0.64 -0.12 0.04 -0.04 3.22 2.46 1pogA12 ARG 54 H -0.04 0.20 -0.71 -0.55 8.46 7.35 1pogA12 ARG 54 HA 0.40 0.05 0.29 -0.75 4.34 4.33 1pogA12 ARG 54 HB2 0.06 0.16 0.15 -0.04 1.90 2.23 1pogA12 ARG 54 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 1pogA12 ARG 54 HG2 0.00 -0.08 0.01 -0.04 1.67 1.57 1pogA12 ARG 54 HG3 0.01 -0.05 0.00 -0.04 1.67 1.59 1pogA12 ARG 54 HD2 -0.09 -0.09 0.00 -0.04 3.22 3.01 1pogA12 ARG 54 HD3 0.03 0.10 0.05 -0.04 3.22 3.36 1pogA12 GLN 55 H -0.00 0.27 -0.19 -0.55 8.47 8.00 1pogA12 GLN 55 HA 0.03 0.10 0.62 -0.75 4.36 4.35 1pogA12 GLN 55 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.16 1pogA12 GLN 55 HB3 -0.02 0.05 0.06 -0.04 2.02 2.08 1pogA12 GLN 55 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.38 1pogA12 GLN 55 HG3 -0.00 -0.03 0.13 -0.04 2.39 2.45 1pogA12 GLN 55 HE21 0.01 -0.02 0.09 -0.04 6.97 7.01 1pogA12 GLN 55 HE22 0.00 -0.02 0.04 -0.04 7.69 7.67 1pogA12 LYS 56 H 0.04 0.59 -0.56 -0.55 8.42 7.93 1pogA12 LYS 56 HA 0.02 -0.03 0.53 -0.75 4.32 4.08 1pogA12 LYS 56 HB2 -0.02 -0.09 -0.04 -0.04 1.87 1.67 1pogA12 LYS 56 HB3 -0.02 0.12 0.05 -0.04 1.79 1.90 1pogA12 LYS 56 HG2 -0.10 0.18 -0.07 -0.04 1.46 1.43 1pogA12 LYS 56 HG3 -0.05 -0.19 -0.14 -0.04 1.46 1.04 1pogA12 LYS 56 HD2 -0.05 0.00 -0.17 -0.04 1.69 1.43 1pogA12 LYS 56 HD3 -0.07 0.03 -0.23 -0.04 1.68 1.36 1pogA12 LYS 56 HE2 -0.16 0.14 -0.16 -0.04 2.99 2.77 1pogA12 LYS 56 HE3 -0.09 -0.47 -0.04 -0.04 2.99 2.35 1pogA12 GLU 57 H 0.06 0.12 -0.02 -0.55 8.60 8.22 1pogA12 GLU 57 HA 0.17 0.24 0.43 -0.75 4.29 4.38 1pogA12 GLU 57 HB2 0.11 -0.09 0.11 -0.04 2.09 2.18 1pogA12 GLU 57 HB3 0.20 0.03 -0.02 -0.04 1.99 2.16 1pogA12 GLU 57 HG2 0.27 0.01 0.01 -0.04 2.34 2.59 1pogA12 GLU 57 HG3 0.41 0.15 0.00 -0.04 2.34 2.86 1pogA12 LYS 58 H 0.05 0.05 -0.03 -0.55 8.42 7.94 1pogA12 LYS 58 HA 0.05 0.20 0.65 -0.75 4.32 4.47 1pogA12 LYS 58 HB2 0.03 0.01 0.15 -0.04 1.87 2.02 1pogA12 LYS 58 HB3 0.04 0.01 0.05 -0.04 1.79 1.86 1pogA12 LYS 58 HG2 0.03 -0.05 0.02 -0.04 1.46 1.42 1pogA12 LYS 58 HG3 0.02 0.01 -0.04 -0.04 1.46 1.40 1pogA12 LYS 58 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1pogA12 LYS 58 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1pogA12 LYS 58 HE2 0.02 0.02 0.03 -0.04 2.99 3.01 1pogA12 LYS 58 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 1pogA12 ARG 59 H 0.01 0.31 -0.81 -0.55 8.46 7.42 1pogA12 ARG 59 HA 0.02 0.07 0.55 -0.75 4.34 4.23 1pogA12 ARG 59 HB2 -0.02 0.08 -0.21 -0.04 1.90 1.70 1pogA12 ARG 59 HB3 -0.01 -0.14 -0.10 -0.04 1.80 1.51 1pogA12 ARG 59 HG2 0.01 -0.06 -0.49 -0.04 1.67 1.09 1pogA12 ARG 59 HG3 -0.00 -0.03 -0.15 -0.04 1.67 1.45 1pogA12 ARG 59 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 1pogA12 ARG 59 HD3 0.01 0.14 0.06 -0.04 3.22 3.39 1pogA12 ILE 60 H 0.03 0.03 -0.01 -0.55 8.25 7.75 1pogA12 ILE 60 HA 0.25 0.24 0.72 -0.75 4.18 4.63 1pogA12 ILE 60 HB 0.10 -0.06 0.14 -0.04 1.89 2.03 1pogA12 ILE 60 HG12 0.16 0.08 -0.06 -0.04 1.49 1.63 1pogA12 ILE 60 HG13 0.09 -0.04 -0.13 -0.04 1.21 1.09 1pogA12 ILE 60 HG23 0.36 0.02 -0.03 -0.04 0.93 1.24 1pogA12 ILE 60 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.85 1pogA12 ASP 61 H 0.03 0.10 0.02 -0.55 8.40 8.00 1pogA12 ASP 61 HA -0.16 0.15 0.55 -0.75 4.63 4.42 1pogA12 ASP 61 HB2 -0.01 -0.04 0.08 -0.04 2.71 2.70 1pogA12 ASP 61 HB3 -0.10 0.02 -0.01 -0.04 2.70 2.56 1pogA12 ILE 62 H -0.07 0.21 -0.09 -0.55 8.25 7.74 1pogA12 ILE 62 HA -0.02 0.17 0.42 -0.75 4.18 3.99 1pogA12 ILE 62 HB -0.01 0.04 -0.19 -0.04 1.89 1.70 1pogA12 ILE 62 HG12 -0.00 -0.00 -0.01 -0.04 1.49 1.43 1pogA12 ILE 62 HG13 -0.01 0.01 0.02 -0.04 1.21 1.18 1pogA12 ILE 62 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.78 1pogA12 ILE 62 HD13 -0.00 0.00 0.04 -0.04 0.88 0.88