============================================================================= 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. HIS 18 0.900 59.917 0.060 -36.714 -99.200 -91.000 HIS 37 0.900 78.260 13.935 -29.897 -99.200 -91.000 HIS 40 0.900 82.013 22.771 -26.441 -99.200 -91.000 HIS 41 0.900 87.692 19.073 -28.189 -99.200 -91.000 TYR 47 0.840 89.548 23.857 -29.124 -99.200 -91.000 TYR 48 0.840 83.992 24.825 -34.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j2801 ALA 1 HA 0.00 -0.04 0.20 -0.75 4.34 3.75 2j2801 ALA 1 HB3 0.00 -0.04 0.05 -0.04 1.41 1.38 2j2801 VAL 2 H 0.00 0.15 0.09 -0.55 8.24 7.93 2j2801 VAL 2 HA 0.00 0.22 0.98 -0.75 4.13 4.57 2j2801 VAL 2 HB 0.00 0.11 -0.13 -0.04 2.12 2.05 2j2801 VAL 2 HG13 0.00 -0.03 0.06 -0.04 0.97 0.96 2j2801 VAL 2 HG23 0.00 0.00 -0.13 -0.04 0.95 0.78 2j2801 GLN 3 H 0.00 0.12 0.13 -0.55 8.47 8.18 2j2801 GLN 3 HA 0.00 0.09 0.56 -0.75 4.36 4.26 2j2801 GLN 3 HB2 0.00 -0.03 0.03 -0.04 2.15 2.12 2j2801 GLN 3 HB3 0.00 0.07 0.01 -0.04 2.02 2.07 2j2801 GLN 3 HG2 0.00 0.01 0.03 -0.04 2.40 2.39 2j2801 GLN 3 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 2j2801 GLN 3 HE21 0.00 0.11 -0.04 -0.04 6.97 7.00 2j2801 GLN 3 HE22 0.00 0.04 -0.13 -0.04 7.69 7.56 2j2801 GLN 4 H 0.00 0.14 0.17 -0.55 8.47 8.24 2j2801 GLN 4 HA 0.00 0.14 0.57 -0.75 4.36 4.32 2j2801 GLN 4 HB2 0.00 0.01 0.13 -0.04 2.15 2.25 2j2801 GLN 4 HB3 0.00 -0.01 -0.00 -0.04 2.02 1.97 2j2801 GLN 4 HG2 0.00 0.00 0.10 -0.04 2.40 2.46 2j2801 GLN 4 HG3 0.00 0.03 -0.02 -0.04 2.39 2.36 2j2801 GLN 4 HE21 0.00 -0.01 0.01 -0.04 6.97 6.92 2j2801 GLN 4 HE22 0.00 0.04 0.01 -0.04 7.69 7.69 2j2801 ASN 5 H 0.00 0.24 -0.07 -0.55 8.53 8.16 2j2801 ASN 5 HA 0.00 0.10 0.34 -0.75 4.76 4.45 2j2801 ASN 5 HB2 0.00 0.00 0.00 -0.04 2.88 2.84 2j2801 ASN 5 HB3 0.00 0.12 0.15 -0.04 2.79 3.02 2j2801 ASN 5 HD21 0.00 -0.02 -0.09 -0.04 7.03 6.88 2j2801 ASN 5 HD22 0.00 0.03 -0.07 -0.04 7.74 7.66 2j2801 LYS 6 H 0.00 0.11 0.06 -0.55 8.42 8.04 2j2801 LYS 6 HA 0.00 0.11 0.35 -0.75 4.32 4.03 2j2801 LYS 6 HB2 0.00 -0.04 0.12 -0.04 1.87 1.91 2j2801 LYS 6 HB3 0.00 0.02 -0.11 -0.04 1.79 1.66 2j2801 LYS 6 HG2 0.00 0.08 0.02 -0.04 1.46 1.52 2j2801 LYS 6 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 2j2801 LYS 6 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2j2801 LYS 6 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2j2801 LYS 6 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 2j2801 LYS 6 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 2j2801 PRO 7 HA 0.00 -0.00 0.52 -0.51 4.44 4.45 2j2801 PRO 7 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 2j2801 PRO 7 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2j2801 PRO 7 HG2 0.00 0.01 0.14 -0.04 2.03 2.14 2j2801 PRO 7 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2j2801 PRO 7 HD2 0.00 0.04 0.20 -0.04 3.68 3.87 2j2801 PRO 7 HD3 0.00 0.19 0.17 -0.04 3.65 3.97 2j2801 THR 8 H 0.00 0.10 0.19 -0.55 8.28 8.03 2j2801 THR 8 HA 0.00 0.17 0.40 -0.75 4.39 4.21 2j2801 THR 8 HB 0.00 -0.18 0.04 -0.04 4.32 4.13 2j2801 THR 8 HG23 0.00 -0.03 0.14 -0.04 1.22 1.29 2j2801 ARG 9 H 0.00 0.20 0.21 -0.55 8.46 8.32 2j2801 ARG 9 HA 0.00 0.17 0.64 -0.75 4.34 4.39 2j2801 ARG 9 HB2 -0.00 0.02 0.06 -0.04 1.90 1.94 2j2801 ARG 9 HB3 -0.00 0.06 0.10 -0.04 1.80 1.92 2j2801 ARG 9 HG2 0.00 0.08 0.05 -0.04 1.67 1.76 2j2801 ARG 9 HG3 0.00 -0.07 0.15 -0.04 1.67 1.71 2j2801 ARG 9 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 2j2801 ARG 9 HD3 -0.00 0.05 0.03 -0.04 3.22 3.25 2j2801 SER 10 H 0.00 0.09 0.02 -0.55 8.46 8.03 2j2801 SER 10 HA -0.00 0.11 0.35 -0.75 4.49 4.20 2j2801 SER 10 HB2 -0.00 0.08 0.10 -0.04 3.95 4.08 2j2801 SER 10 HB3 -0.00 -0.01 0.12 -0.04 3.93 3.99 2j2801 LYS 11 H 0.00 -0.02 -1.21 -0.55 8.42 6.64 2j2801 LYS 11 HA 0.00 0.19 0.62 -0.75 4.32 4.37 2j2801 LYS 11 HB2 0.00 0.03 -0.03 -0.04 1.87 1.83 2j2801 LYS 11 HB3 0.00 0.08 -0.13 -0.04 1.79 1.70 2j2801 LYS 11 HG2 0.00 -0.06 -0.10 -0.04 1.46 1.27 2j2801 LYS 11 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 2j2801 LYS 11 HD2 0.01 0.03 -0.03 -0.04 1.69 1.65 2j2801 LYS 11 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 2j2801 LYS 11 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2j2801 LYS 11 HE3 0.01 0.05 -0.03 -0.04 2.99 2.97 2j2801 ARG 12 H 0.00 0.33 0.04 -0.55 8.46 8.28 2j2801 ARG 12 HA 0.01 0.09 0.38 -0.75 4.34 4.07 2j2801 ARG 12 HB2 0.00 0.03 0.09 -0.04 1.90 1.98 2j2801 ARG 12 HB3 0.00 0.06 0.20 -0.04 1.80 2.02 2j2801 ARG 12 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 2j2801 ARG 12 HG3 0.00 0.06 -0.65 -0.04 1.67 1.05 2j2801 ARG 12 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 2j2801 ARG 12 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2j2801 GLY 13 H 0.00 0.49 -0.10 -0.55 8.43 8.27 2j2801 GLY 13 HA2 -0.00 0.09 0.46 -0.51 4.01 4.05 2j2801 GLY 13 HA3 -0.01 0.07 0.24 -0.51 4.01 3.81 2j2801 MET 14 H -0.00 0.19 -0.41 -0.55 8.47 7.70 2j2801 MET 14 HA -0.01 0.01 0.34 -0.75 4.52 4.10 2j2801 MET 14 HB2 -0.00 0.16 0.21 -0.04 2.15 2.48 2j2801 MET 14 HB3 0.00 0.05 0.13 -0.04 2.03 2.17 2j2801 MET 14 HG2 0.01 -0.00 0.06 -0.04 2.63 2.66 2j2801 MET 14 HG3 -0.00 -0.05 0.11 -0.04 2.56 2.58 2j2801 MET 14 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2j2801 ARG 15 H 0.01 0.09 -1.20 -0.55 8.46 6.81 2j2801 ARG 15 HA 0.04 0.11 0.77 -0.75 4.34 4.50 2j2801 ARG 15 HB2 0.01 0.09 0.16 -0.04 1.90 2.12 2j2801 ARG 15 HB3 0.02 -0.04 -0.04 -0.04 1.80 1.70 2j2801 ARG 15 HG2 0.02 -0.00 -0.04 -0.04 1.67 1.61 2j2801 ARG 15 HG3 0.01 -0.07 -0.05 -0.04 1.67 1.52 2j2801 ARG 15 HD2 0.03 -0.00 0.05 -0.04 3.22 3.25 2j2801 ARG 15 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.15 2j2801 ARG 16 H 0.01 0.32 -0.02 -0.55 8.46 8.22 2j2801 ARG 16 HA 0.04 0.13 0.63 -0.75 4.34 4.38 2j2801 ARG 16 HB2 0.00 0.05 0.23 -0.04 1.90 2.14 2j2801 ARG 16 HB3 0.00 -0.08 0.20 -0.04 1.80 1.88 2j2801 ARG 16 HG2 0.01 0.10 0.04 -0.04 1.67 1.78 2j2801 ARG 16 HG3 0.01 -0.06 0.04 -0.04 1.67 1.61 2j2801 ARG 16 HD2 0.03 0.06 -0.07 -0.04 3.22 3.19 2j2801 ARG 16 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 2j2801 SER 17 H -0.01 0.20 -0.78 -0.55 8.46 7.33 2j2801 SER 17 HA -0.13 0.03 0.32 -0.75 4.49 3.96 2j2801 SER 17 HB2 -0.28 -0.06 0.16 -0.04 3.95 3.73 2j2801 SER 17 HB3 -0.10 -0.00 0.03 -0.04 3.93 3.82 2j2801 HIS 18 H 0.01 0.31 -1.19 -0.55 8.41 6.99 2j2801 HIS 18 HA 0.00 0.05 0.67 -0.75 4.63 4.59 2j2801 HIS 18 HB2 0.00 0.04 0.04 -0.04 3.26 3.31 2j2801 HIS 18 HB3 0.00 -0.03 0.07 -0.04 3.20 3.20 2j2801 HIS 18 HD2 0.00 0.08 -0.23 -0.04 6.97 6.78 2j2801 HIS 18 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65 2j2801 ASP 19 H -0.01 0.09 0.02 -0.55 8.40 7.95 2j2801 ASP 19 HA 0.02 0.11 0.60 -0.75 4.63 4.62 2j2801 ASP 19 HB2 0.01 0.00 0.09 -0.04 2.71 2.77 2j2801 ASP 19 HB3 -0.01 0.04 0.12 -0.04 2.70 2.81 2j2801 ALA 20 H 0.02 -0.07 -0.02 -0.55 8.40 7.79 2j2801 ALA 20 HA 0.02 -0.03 0.36 -0.75 4.34 3.94 2j2801 ALA 20 HB3 0.03 0.06 -0.15 -0.04 1.41 1.32 2j2801 LEU 21 H 0.02 0.23 0.18 -0.55 8.37 8.25 2j2801 LEU 21 HA 0.01 0.20 0.75 -0.75 4.35 4.57 2j2801 LEU 21 HB2 0.01 -0.07 -0.13 -0.04 1.64 1.41 2j2801 LEU 21 HB3 0.01 0.12 -0.07 -0.04 1.64 1.66 2j2801 LEU 21 HG 0.01 0.03 0.26 -0.04 1.64 1.90 2j2801 LEU 21 HD13 0.01 0.02 -0.14 -0.04 0.93 0.77 2j2801 LEU 21 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2j2801 THR 22 H 0.02 0.11 0.03 -0.55 8.28 7.89 2j2801 THR 22 HA 0.02 0.21 0.77 -0.75 4.39 4.64 2j2801 THR 22 HB 0.03 -0.12 0.23 -0.04 4.32 4.42 2j2801 THR 22 HG23 0.02 0.00 0.08 -0.04 1.22 1.28 2j2801 ALA 23 H 0.04 0.09 0.15 -0.55 8.40 8.14 2j2801 ALA 23 HA 0.04 -0.01 0.38 -0.75 4.34 4.00 2j2801 ALA 23 HB3 0.02 0.10 0.12 -0.04 1.41 1.60 2j2801 VAL 24 H 0.04 0.05 -0.00 -0.55 8.24 7.78 2j2801 VAL 24 HA 0.02 0.17 0.21 -0.75 4.13 3.78 2j2801 VAL 24 HB 0.03 -0.08 -0.02 -0.04 2.12 2.01 2j2801 VAL 24 HG13 0.01 0.03 0.04 -0.04 0.97 1.01 2j2801 VAL 24 HG23 0.02 -0.00 0.02 -0.04 0.95 0.95 2j2801 THR 25 H 0.02 -0.09 -1.05 -0.55 8.28 6.62 2j2801 THR 25 HA 0.01 -0.01 0.23 -0.75 4.39 3.87 2j2801 THR 25 HB 0.01 0.02 0.03 -0.04 4.32 4.33 2j2801 THR 25 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 2j2801 SER 26 H 0.03 -0.12 -0.36 -0.55 8.46 7.47 2j2801 SER 26 HA 0.02 0.20 0.60 -0.75 4.49 4.55 2j2801 SER 26 HB2 0.04 -0.02 -0.07 -0.04 3.95 3.86 2j2801 SER 26 HB3 0.02 -0.08 0.12 -0.04 3.93 3.96 2j2801 LEU 27 H 0.02 0.08 0.08 -0.55 8.37 8.00 2j2801 LEU 27 HA 0.02 -0.04 0.33 -0.75 4.35 3.90 2j2801 LEU 27 HB2 0.03 -0.03 0.12 -0.04 1.64 1.71 2j2801 LEU 27 HB3 0.03 0.07 -0.06 -0.04 1.64 1.64 2j2801 LEU 27 HG 0.02 0.02 0.03 -0.04 1.64 1.66 2j2801 LEU 27 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 2j2801 LEU 27 HD23 0.01 -0.04 0.10 -0.04 0.89 0.93 2j2801 SER 28 H 0.01 -0.03 0.21 -0.55 8.46 8.10 2j2801 SER 28 HA 0.02 0.25 0.81 -0.75 4.49 4.81 2j2801 SER 28 HB2 -0.01 -0.25 0.27 -0.04 3.95 3.93 2j2801 SER 28 HB3 -0.02 0.44 0.22 -0.04 3.93 4.54 2j2801 VAL 29 H -0.01 0.01 0.17 -0.55 8.24 7.86 2j2801 VAL 29 HA -0.08 0.22 0.91 -0.75 4.13 4.43 2j2801 VAL 29 HB -0.04 0.10 -0.05 -0.04 2.12 2.09 2j2801 VAL 29 HG13 -0.05 -0.06 -0.13 -0.04 0.97 0.69 2j2801 VAL 29 HG23 -0.15 -0.05 -0.29 -0.04 0.95 0.42 2j2801 ASP 30 H -0.11 -0.03 0.17 -0.55 8.40 7.88 2j2801 ASP 30 HA -0.00 0.20 0.74 -0.75 4.63 4.81 2j2801 ASP 30 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 2j2801 ASP 30 HB3 0.07 0.05 -0.10 -0.04 2.70 2.68 2j2801 LYS 31 H -0.10 -0.29 0.18 -0.55 8.42 7.66 2j2801 LYS 31 HA -0.02 0.12 0.33 -0.75 4.32 4.00 2j2801 LYS 31 HB2 -0.01 0.28 -0.37 -0.04 1.87 1.72 2j2801 LYS 31 HB3 0.11 -0.05 -0.06 -0.04 1.79 1.75 2j2801 LYS 31 HG2 0.00 -0.07 0.18 -0.04 1.46 1.53 2j2801 LYS 31 HG3 -0.02 0.02 0.18 -0.04 1.46 1.61 2j2801 LYS 31 HD2 -0.09 0.02 0.03 -0.04 1.69 1.60 2j2801 LYS 31 HD3 -0.08 -0.06 0.06 -0.04 1.68 1.56 2j2801 LYS 31 HE2 -0.06 -0.04 0.06 -0.04 2.99 2.91 2j2801 LYS 31 HE3 -0.03 -0.01 0.10 -0.04 2.99 3.01 2j2801 THR 32 H -0.10 -0.08 0.13 -0.55 8.28 7.68 2j2801 THR 32 HA 0.00 0.31 0.83 -0.75 4.39 4.78 2j2801 THR 32 HB 0.05 0.12 0.17 -0.04 4.32 4.62 2j2801 THR 32 HG23 -1.04 0.01 -0.21 -0.04 1.22 -0.06 2j2801 SER 33 H 0.03 0.16 0.14 -0.55 8.46 8.24 2j2801 SER 33 HA 0.00 0.25 0.60 -0.75 4.49 4.59 2j2801 SER 33 HB2 0.01 0.06 0.22 -0.04 3.95 4.20 2j2801 SER 33 HB3 0.02 0.06 0.12 -0.04 3.93 4.09 2j2801 GLY 34 H -0.03 -0.00 -0.58 -0.55 8.43 7.27 2j2801 GLY 34 HA2 -0.02 -0.00 0.28 -0.51 4.01 3.76 2j2801 GLY 34 HA3 -0.01 0.23 0.80 -0.51 4.01 4.52 2j2801 GLU 35 H 0.02 -0.15 -0.30 -0.55 8.60 7.62 2j2801 GLU 35 HA 0.01 0.13 0.24 -0.75 4.29 3.91 2j2801 GLU 35 HB2 0.29 -0.08 0.06 -0.04 2.09 2.32 2j2801 GLU 35 HB3 0.10 -0.15 0.18 -0.04 1.99 2.08 2j2801 GLU 35 HG2 0.06 -0.10 -0.04 -0.04 2.34 2.21 2j2801 GLU 35 HG3 0.07 0.04 0.03 -0.04 2.34 2.43 2j2801 LYS 36 H 0.12 -0.04 0.06 -0.55 8.42 8.00 2j2801 LYS 36 HA 0.14 -0.07 0.45 -0.75 4.32 4.09 2j2801 LYS 36 HB2 0.29 -0.36 0.02 -0.04 1.87 1.77 2j2801 LYS 36 HB3 -0.04 0.25 -0.19 -0.04 1.79 1.77 2j2801 LYS 36 HG2 0.07 0.63 -0.27 -0.04 1.46 1.85 2j2801 LYS 36 HG3 0.10 -0.08 -0.71 -0.04 1.46 0.73 2j2801 LYS 36 HD2 -0.10 -0.16 -0.16 -0.04 1.69 1.23 2j2801 LYS 36 HD3 -0.12 -0.13 -0.08 -0.04 1.68 1.30 2j2801 LYS 36 HE2 0.21 -0.13 -0.52 -0.04 2.99 2.51 2j2801 LYS 36 HE3 0.38 -0.01 -0.18 -0.04 2.99 3.14 2j2801 HIS 37 H 0.18 0.17 0.19 -0.55 8.41 8.41 2j2801 HIS 37 HA 0.03 0.13 0.46 -0.75 4.63 4.50 2j2801 HIS 37 HB2 0.06 0.03 0.22 -0.04 3.26 3.53 2j2801 HIS 37 HB3 0.04 -0.13 0.20 -0.04 3.20 3.27 2j2801 HIS 37 HD2 0.03 0.01 0.04 -0.04 6.97 7.00 2j2801 HIS 37 HE1 0.01 -0.04 0.03 -0.04 7.75 7.70 2j2801 LEU 38 H 0.24 0.03 0.10 -0.55 8.37 8.20 2j2801 LEU 38 HA 0.08 0.50 0.62 -0.75 4.35 4.79 2j2801 LEU 38 HB2 0.06 -0.10 0.13 -0.04 1.64 1.69 2j2801 LEU 38 HB3 0.03 -0.01 0.22 -0.04 1.64 1.84 2j2801 LEU 38 HG 0.05 -0.08 0.01 -0.04 1.64 1.57 2j2801 LEU 38 HD13 0.03 0.01 0.06 -0.04 0.93 0.99 2j2801 LEU 38 HD23 0.10 0.04 -0.32 -0.04 0.89 0.68 2j2801 ARG 39 H 0.14 0.08 -0.78 -0.55 8.46 7.34 2j2801 ARG 39 HA 0.03 0.15 0.52 -0.75 4.34 4.28 2j2801 ARG 39 HB2 0.02 0.03 -0.41 -0.04 1.90 1.50 2j2801 ARG 39 HB3 0.08 -0.07 -0.07 -0.04 1.80 1.69 2j2801 ARG 39 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.58 2j2801 ARG 39 HG3 0.06 -0.05 -0.11 -0.04 1.67 1.52 2j2801 ARG 39 HD2 -0.06 -0.05 0.05 -0.04 3.22 3.12 2j2801 ARG 39 HD3 -0.06 0.01 0.19 -0.04 3.22 3.31 2j2801 HIS 40 H 0.19 0.10 0.10 -0.55 8.41 8.26 2j2801 HIS 40 HA 0.14 0.22 0.99 -0.75 4.63 5.23 2j2801 HIS 40 HB2 0.06 0.02 -0.10 -0.04 3.26 3.20 2j2801 HIS 40 HB3 0.05 -0.01 0.07 -0.04 3.20 3.27 2j2801 HIS 40 HD2 0.07 0.03 -0.06 -0.04 6.97 6.97 2j2801 HIS 40 HE1 -0.04 -0.15 -0.33 -0.04 7.75 7.18 2j2801 HIS 41 H -0.59 0.13 0.05 -0.55 8.41 7.45 2j2801 HIS 41 HA -0.13 0.14 0.51 -0.75 4.63 4.39 2j2801 HIS 41 HB2 -0.57 0.32 0.21 -0.04 3.26 3.18 2j2801 HIS 41 HB3 -0.63 -0.36 0.27 -0.04 3.20 2.43 2j2801 HIS 41 HD2 -0.91 0.12 0.19 -0.04 6.97 6.34 2j2801 HIS 41 HE1 -0.08 -0.09 0.03 -0.04 7.75 7.57 2j2801 ILE 42 H -2.12 0.18 0.08 -0.55 8.25 5.84 2j2801 ILE 42 HA -0.13 0.09 0.52 -0.75 4.18 3.90 2j2801 ILE 42 HB -0.35 -0.08 0.09 -0.04 1.89 1.50 2j2801 ILE 42 HG12 -0.13 0.01 -0.06 -0.04 1.49 1.27 2j2801 ILE 42 HG13 -0.13 0.24 -0.35 -0.04 1.21 0.92 2j2801 ILE 42 HG23 -0.99 -0.06 -0.13 -0.04 0.93 -0.28 2j2801 ILE 42 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.74 2j2801 THR 43 H 0.05 0.24 0.18 -0.55 8.28 8.20 2j2801 THR 43 HA 0.19 -0.07 0.27 -0.75 4.39 4.03 2j2801 THR 43 HB -0.04 0.03 0.03 -0.04 4.32 4.30 2j2801 THR 43 HG23 -0.21 0.02 0.08 -0.04 1.22 1.07 2j2801 ALA 44 H 0.06 0.13 0.21 -0.55 8.40 8.26 2j2801 ALA 44 HA 0.03 0.03 0.39 -0.75 4.34 4.03 2j2801 ALA 44 HB3 0.00 0.06 0.08 -0.04 1.41 1.51 2j2801 ASP 45 H 0.01 -0.59 -0.04 -0.55 8.40 7.23 2j2801 ASP 45 HA 0.06 -0.05 0.26 -0.75 4.63 4.15 2j2801 ASP 45 HB2 -0.01 0.22 0.14 -0.04 2.71 3.03 2j2801 ASP 45 HB3 -0.09 0.06 -0.20 -0.04 2.70 2.43 2j2801 GLY 46 H 0.01 -0.37 0.06 -0.55 8.43 7.58 2j2801 GLY 46 HA2 -0.41 0.17 0.84 -0.51 4.01 4.10 2j2801 GLY 46 HA3 -0.29 -0.15 -0.20 -0.51 4.01 2.87 2j2801 TYR 47 H -0.62 0.34 0.17 -0.55 8.29 7.63 2j2801 TYR 47 HA -0.06 0.08 0.39 -0.75 4.56 4.21 2j2801 TYR 47 HB2 -0.08 0.03 -0.60 -0.04 3.06 2.36 2j2801 TYR 47 HB3 -0.02 -0.05 -0.28 -0.04 2.98 2.58 2j2801 TYR 47 HD2 -0.12 0.15 -0.82 -0.04 7.15 6.31 2j2801 TYR 47 HE2 -0.07 0.09 -0.18 -0.04 6.85 6.65 2j2801 TYR 48 H 0.11 0.14 0.07 -0.55 8.29 8.05 2j2801 TYR 48 HA -0.05 0.21 0.78 -0.75 4.56 4.75 2j2801 TYR 48 HB2 0.03 0.05 0.13 -0.04 3.06 3.23 2j2801 TYR 48 HB3 0.05 -0.16 0.21 -0.04 2.98 3.04 2j2801 TYR 48 HD2 0.00 0.03 -0.00 -0.04 7.15 7.14 2j2801 TYR 48 HE2 0.00 0.01 -0.13 -0.04 6.85 6.69 2j2801 ARG 49 H -0.02 0.05 0.10 -0.55 8.46 8.04 2j2801 ARG 49 HA -0.36 0.20 0.57 -0.75 4.34 3.99 2j2801 ARG 49 HB2 0.04 -0.05 0.11 -0.04 1.90 1.96 2j2801 ARG 49 HB3 -0.02 0.05 -0.03 -0.04 1.80 1.76 2j2801 ARG 49 HG2 0.26 0.05 -0.04 -0.04 1.67 1.90 2j2801 ARG 49 HG3 0.35 -0.03 0.02 -0.04 1.67 1.97 2j2801 ARG 49 HD2 0.08 -0.01 -0.00 -0.04 3.22 3.25 2j2801 ARG 49 HD3 0.07 0.02 -0.00 -0.04 3.22 3.27 2j2801 GLY 50 H -0.03 0.04 -0.05 -0.55 8.43 7.83 2j2801 GLY 50 HA2 -0.54 0.18 0.64 -0.51 4.01 3.78 2j2801 GLY 50 HA3 -0.19 0.07 0.17 -0.51 4.01 3.55 2j2801 ARG 51 H -0.76 0.16 -0.03 -0.55 8.46 7.27 2j2801 ARG 51 HA -0.00 0.04 0.13 -0.75 4.34 3.76 2j2801 ARG 51 HB2 -0.18 0.01 -0.02 -0.04 1.90 1.67 2j2801 ARG 51 HB3 -0.13 -0.00 -0.04 -0.04 1.80 1.59 2j2801 ARG 51 HG2 0.03 0.05 -0.78 -0.04 1.67 0.93 2j2801 ARG 51 HG3 0.01 -0.07 -0.35 -0.04 1.67 1.21 2j2801 ARG 51 HD2 -0.00 0.03 -0.26 -0.04 3.22 2.95 2j2801 ARG 51 HD3 -0.04 0.01 -0.14 -0.04 3.22 3.02 2j2801 LYS 52 H 0.26 0.43 0.08 -0.55 8.42 8.63 2j2801 LYS 52 HA 0.08 0.13 0.89 -0.75 4.32 4.67 2j2801 LYS 52 HB2 0.16 -0.09 0.15 -0.04 1.87 2.04 2j2801 LYS 52 HB3 0.18 0.29 0.37 -0.04 1.79 2.59 2j2801 LYS 52 HG2 0.10 0.04 -0.05 -0.04 1.46 1.51 2j2801 LYS 52 HG3 0.16 -0.04 0.03 -0.04 1.46 1.56 2j2801 LYS 52 HD2 0.25 -0.04 -0.02 -0.04 1.69 1.85 2j2801 LYS 52 HD3 0.19 0.05 0.10 -0.04 1.68 1.97 2j2801 LYS 52 HE2 0.08 0.05 -0.27 -0.04 2.99 2.80 2j2801 LYS 52 HE3 0.07 0.04 -0.05 -0.04 2.99 3.01 2j2801 VAL 53 H 0.04 0.25 0.07 -0.55 8.24 8.05 2j2801 VAL 53 HA 0.03 0.02 0.37 -0.75 4.13 3.80 2j2801 VAL 53 HB 0.05 -0.07 -0.20 -0.04 2.12 1.85 2j2801 VAL 53 HG13 0.04 0.08 0.02 -0.04 0.97 1.07 2j2801 VAL 53 HG23 0.02 -0.00 0.04 -0.04 0.95 0.97 2j2801 ILE 54 H 0.07 0.88 -0.30 -0.55 8.25 8.34 2j2801 ILE 54 HA 0.03 0.09 0.57 -0.75 4.18 4.11 2j2801 ILE 54 HB 0.04 -0.11 -0.09 -0.04 1.89 1.69 2j2801 ILE 54 HG12 0.02 0.09 -0.01 -0.04 1.49 1.54 2j2801 ILE 54 HG13 0.03 -0.14 -0.59 -0.04 1.21 0.47 2j2801 ILE 54 HG23 0.03 0.04 -0.03 -0.04 0.93 0.92 2j2801 ILE 54 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 2j2801 ALA 55 H 0.04 0.13 -0.10 -0.55 8.40 7.92 2j2801 ALA 55 HA 0.15 0.13 0.69 -0.75 4.34 4.56 2j2801 ALA 55 HB3 0.08 0.00 -0.00 -0.04 1.41 1.45 2j2801 LYS 56 H 0.05 0.14 0.05 -0.55 8.42 8.11 2j2801 LYS 56 HA 0.04 0.16 0.34 -0.75 4.32 4.11 2j2801 LYS 56 HB2 0.04 0.01 0.10 -0.04 1.87 1.98 2j2801 LYS 56 HB3 0.02 -0.00 0.11 -0.04 1.79 1.87 2j2801 LYS 56 HG2 0.02 0.02 0.07 -0.04 1.46 1.53 2j2801 LYS 56 HG3 0.03 0.02 0.06 -0.04 1.46 1.53 2j2801 LYS 56 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 2j2801 LYS 56 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2j2801 LYS 56 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 2j2801 LYS 56 HE3 0.01 0.01 0.02 -0.04 2.99 2.99