============================================================================= 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 11 1.000 18.508 17.504 2.428 -99.200 -91.000 HIS 36 0.900 36.047 16.125 3.505 -99.200 -91.000 TYR 39 0.840 28.138 14.667 2.965 -99.200 -91.000 HIS 56 0.900 18.680 19.588 12.368 -99.200 -91.000 PHE 69 1.000 16.742 21.627 2.832 -99.200 -91.000 PHE 70 1.000 13.576 18.150 6.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5aA1 MET 1 HA 0.01 -0.11 0.22 -0.75 4.52 3.88 2b5aA1 MET 1 HB2 0.01 -0.01 0.04 -0.04 2.15 2.14 2b5aA1 MET 1 HB3 0.01 -0.02 0.01 -0.04 2.03 1.99 2b5aA1 MET 1 HG2 0.01 0.12 -0.28 -0.04 2.63 2.44 2b5aA1 MET 1 HG3 0.01 -0.07 0.01 -0.04 2.56 2.48 2b5aA1 MET 1 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 2b5aA1 ILE 2 H 0.01 0.07 0.08 -0.55 8.25 7.86 2b5aA1 ILE 2 HA 0.02 0.06 0.47 -0.75 4.18 3.98 2b5aA1 ILE 2 HB 0.01 -0.02 0.13 -0.04 1.89 1.97 2b5aA1 ILE 2 HG12 0.02 0.03 0.01 -0.04 1.49 1.50 2b5aA1 ILE 2 HG13 0.01 0.02 0.01 -0.04 1.21 1.21 2b5aA1 ILE 2 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.71 2b5aA1 ILE 2 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 2b5aA1 ASN 3 H 0.02 0.23 0.12 -0.55 8.53 8.35 2b5aA1 ASN 3 HA 0.01 0.15 0.82 -0.75 4.76 4.99 2b5aA1 ASN 3 HB2 0.01 0.20 0.06 -0.04 2.88 3.11 2b5aA1 ASN 3 HB3 0.02 0.01 0.24 -0.04 2.79 3.02 2b5aA1 ASN 3 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 2b5aA1 ASN 3 HD22 0.01 0.11 0.04 -0.04 7.74 7.87 2b5aA1 GLU 4 H 0.01 0.29 -0.01 -0.55 8.60 8.35 2b5aA1 GLU 4 HA 0.02 0.07 0.35 -0.75 4.29 3.98 2b5aA1 GLU 4 HB2 0.01 0.01 0.11 -0.04 2.09 2.17 2b5aA1 GLU 4 HB3 0.01 0.06 0.03 -0.04 1.99 2.04 2b5aA1 GLU 4 HG2 0.01 -0.01 0.00 -0.04 2.34 2.31 2b5aA1 GLU 4 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2b5aA1 ILE 5 H 0.01 0.09 -0.14 -0.55 8.25 7.67 2b5aA1 ILE 5 HA 0.02 0.15 0.31 -0.75 4.18 3.91 2b5aA1 ILE 5 HB 0.01 -0.05 0.08 -0.04 1.89 1.89 2b5aA1 ILE 5 HG12 0.01 0.09 0.03 -0.04 1.49 1.58 2b5aA1 ILE 5 HG13 0.01 -0.10 0.05 -0.04 1.21 1.13 2b5aA1 ILE 5 HG23 0.01 0.03 -0.12 -0.04 0.93 0.81 2b5aA1 ILE 5 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 2b5aA1 GLU 6 H 0.02 0.07 -0.20 -0.55 8.60 7.94 2b5aA1 GLU 6 HA 0.02 0.08 0.44 -0.75 4.29 4.08 2b5aA1 GLU 6 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 2b5aA1 GLU 6 HB3 0.02 0.05 0.12 -0.04 1.99 2.15 2b5aA1 GLU 6 HG2 0.02 0.03 -0.00 -0.04 2.34 2.35 2b5aA1 GLU 6 HG3 0.03 0.03 -0.20 -0.04 2.34 2.16 2b5aA1 ILE 7 H 0.04 0.46 -0.11 -0.55 8.25 8.09 2b5aA1 ILE 7 HA 0.07 0.05 0.47 -0.75 4.18 4.02 2b5aA1 ILE 7 HB 0.04 0.07 0.17 -0.04 1.89 2.13 2b5aA1 ILE 7 HG12 0.06 0.02 0.03 -0.04 1.49 1.56 2b5aA1 ILE 7 HG13 0.04 0.05 0.08 -0.04 1.21 1.34 2b5aA1 ILE 7 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.85 2b5aA1 ILE 7 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.76 2b5aA1 LYS 8 H 0.04 0.58 -0.02 -0.55 8.42 8.47 2b5aA1 LYS 8 HA 0.06 -0.02 0.56 -0.75 4.32 4.17 2b5aA1 LYS 8 HB2 0.02 0.12 0.21 -0.04 1.87 2.18 2b5aA1 LYS 8 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 2b5aA1 LYS 8 HG2 -0.02 -0.07 0.07 -0.04 1.46 1.40 2b5aA1 LYS 8 HG3 0.01 0.05 0.11 -0.04 1.46 1.59 2b5aA1 LYS 8 HD2 -0.00 0.17 -0.12 -0.04 1.69 1.69 2b5aA1 LYS 8 HD3 -0.01 -0.10 -0.06 -0.04 1.68 1.47 2b5aA1 LYS 8 HE2 0.01 -0.05 -0.17 -0.04 2.99 2.74 2b5aA1 LYS 8 HE3 0.01 0.05 -0.12 -0.04 2.99 2.89 2b5aA1 ARG 9 H 0.04 0.63 -0.03 -0.55 8.46 8.55 2b5aA1 ARG 9 HA 0.05 0.06 0.41 -0.75 4.34 4.10 2b5aA1 ARG 9 HB2 0.03 0.01 0.16 -0.04 1.90 2.06 2b5aA1 ARG 9 HB3 0.02 -0.05 0.00 -0.04 1.80 1.73 2b5aA1 ARG 9 HG2 0.02 0.15 -0.03 -0.04 1.67 1.76 2b5aA1 ARG 9 HG3 0.02 0.12 0.12 -0.04 1.67 1.89 2b5aA1 ARG 9 HD2 0.01 -0.08 -0.07 -0.04 3.22 3.04 2b5aA1 ARG 9 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2b5aA1 LYS 10 H 0.06 0.68 -0.11 -0.55 8.42 8.49 2b5aA1 LYS 10 HA 0.01 -0.00 0.49 -0.75 4.32 4.06 2b5aA1 LYS 10 HB2 0.03 0.05 0.16 -0.04 1.87 2.07 2b5aA1 LYS 10 HB3 0.07 0.07 0.18 -0.04 1.79 2.07 2b5aA1 LYS 10 HG2 -0.01 -0.07 -0.10 -0.04 1.46 1.24 2b5aA1 LYS 10 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.44 2b5aA1 LYS 10 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.62 2b5aA1 LYS 10 HD3 0.01 0.24 0.00 -0.04 1.68 1.90 2b5aA1 LYS 10 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2b5aA1 LYS 10 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 2b5aA1 PHE 11 H 0.21 0.53 -0.12 -0.55 8.34 8.41 2b5aA1 PHE 11 HA 0.07 -0.01 0.45 -0.75 4.62 4.38 2b5aA1 PHE 11 HB2 0.04 0.03 0.13 -0.04 3.15 3.30 2b5aA1 PHE 11 HB3 0.02 0.17 0.18 -0.04 3.06 3.38 2b5aA1 PHE 11 HD2 -0.07 0.07 -0.18 -0.04 7.28 7.06 2b5aA1 PHE 11 HE2 -0.42 -0.03 -0.08 -0.04 7.38 6.80 2b5aA1 PHE 11 HZ -0.51 -0.02 -0.04 -0.04 7.32 6.72 2b5aA1 GLY 12 H 0.18 0.50 -0.18 -0.55 8.43 8.38 2b5aA1 GLY 12 HA2 0.11 -0.12 0.36 -0.51 4.01 3.85 2b5aA1 GLY 12 HA3 0.08 0.21 0.39 -0.51 4.01 4.18 2b5aA1 ARG 13 H -0.00 0.69 -0.00 -0.55 8.46 8.59 2b5aA1 ARG 13 HA -0.04 0.01 0.51 -0.75 4.34 4.06 2b5aA1 ARG 13 HB2 -0.04 0.10 0.19 -0.04 1.90 2.10 2b5aA1 ARG 13 HB3 -0.05 -0.08 0.03 -0.04 1.80 1.66 2b5aA1 ARG 13 HG2 -0.02 -0.05 0.07 -0.04 1.67 1.63 2b5aA1 ARG 13 HG3 -0.01 0.21 0.08 -0.04 1.67 1.91 2b5aA1 ARG 13 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 2b5aA1 ARG 13 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2b5aA1 THR 14 H -0.15 0.58 -0.21 -0.55 8.28 7.95 2b5aA1 THR 14 HA -0.26 0.01 0.40 -0.75 4.39 3.79 2b5aA1 THR 14 HB -0.55 0.11 0.17 -0.04 4.32 4.01 2b5aA1 THR 14 HG23 -0.92 -0.02 -0.08 -0.04 1.22 0.16 2b5aA1 LEU 15 H -0.18 0.60 -0.09 -0.55 8.37 8.15 2b5aA1 LEU 15 HA 0.04 -0.01 0.41 -0.75 4.35 4.03 2b5aA1 LEU 15 HB2 -0.08 0.00 0.07 -0.04 1.64 1.59 2b5aA1 LEU 15 HB3 -0.02 0.15 0.16 -0.04 1.64 1.89 2b5aA1 LEU 15 HG 0.02 -0.01 -0.27 -0.04 1.64 1.33 2b5aA1 LEU 15 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 2b5aA1 LEU 15 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 2b5aA1 LYS 16 H -0.06 0.70 -0.06 -0.55 8.42 8.44 2b5aA1 LYS 16 HA -0.02 -0.06 0.39 -0.75 4.32 3.87 2b5aA1 LYS 16 HB2 -0.02 0.03 0.15 -0.04 1.87 1.99 2b5aA1 LYS 16 HB3 -0.04 0.15 0.16 -0.04 1.79 2.01 2b5aA1 LYS 16 HG2 -0.03 -0.01 -0.19 -0.04 1.46 1.19 2b5aA1 LYS 16 HG3 -0.02 -0.09 0.04 -0.04 1.46 1.36 2b5aA1 LYS 16 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2b5aA1 LYS 16 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.65 2b5aA1 LYS 16 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2b5aA1 LYS 16 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.87 2b5aA1 LYS 17 H -0.10 0.57 -0.21 -0.55 8.42 8.13 2b5aA1 LYS 17 HA -0.06 -0.02 0.45 -0.75 4.32 3.93 2b5aA1 LYS 17 HB2 -0.09 0.04 0.13 -0.04 1.87 1.91 2b5aA1 LYS 17 HB3 -0.15 0.11 0.19 -0.04 1.79 1.90 2b5aA1 LYS 17 HG2 -0.09 -0.01 -0.19 -0.04 1.46 1.12 2b5aA1 LYS 17 HG3 -0.07 -0.05 0.04 -0.04 1.46 1.34 2b5aA1 LYS 17 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.54 2b5aA1 LYS 17 HD3 -0.13 0.03 -0.02 -0.04 1.68 1.51 2b5aA1 LYS 17 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.85 2b5aA1 LYS 17 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.83 2b5aA1 ILE 18 H -0.14 0.63 -0.04 -0.55 8.25 8.14 2b5aA1 ILE 18 HA -0.08 0.02 0.41 -0.75 4.18 3.78 2b5aA1 ILE 18 HB -0.09 0.04 0.14 -0.04 1.89 1.95 2b5aA1 ILE 18 HG12 -0.17 -0.04 0.01 -0.04 1.49 1.25 2b5aA1 ILE 18 HG13 -0.28 0.14 0.10 -0.04 1.21 1.13 2b5aA1 ILE 18 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.73 2b5aA1 ILE 18 HD13 -0.51 -0.02 -0.04 -0.04 0.88 0.27 2b5aA1 ARG 19 H -0.03 0.77 -0.02 -0.55 8.46 8.62 2b5aA1 ARG 19 HA -0.00 0.02 0.42 -0.75 4.34 4.03 2b5aA1 ARG 19 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 2b5aA1 ARG 19 HB3 -0.01 0.06 0.11 -0.04 1.80 1.92 2b5aA1 ARG 19 HG2 0.00 0.23 -0.27 -0.04 1.67 1.58 2b5aA1 ARG 19 HG3 0.01 -0.09 -0.10 -0.04 1.67 1.46 2b5aA1 ARG 19 HD2 0.01 -0.12 -0.59 -0.04 3.22 2.48 2b5aA1 ARG 19 HD3 0.02 -0.05 -0.16 -0.04 3.22 2.98 2b5aA1 THR 20 H -0.03 0.61 -0.16 -0.55 8.28 8.16 2b5aA1 THR 20 HA -0.01 0.00 0.47 -0.75 4.39 4.10 2b5aA1 THR 20 HB -0.02 -0.08 0.06 -0.04 4.32 4.24 2b5aA1 THR 20 HG23 -0.02 0.07 0.08 -0.04 1.22 1.31 2b5aA1 GLN 21 H -0.03 0.61 -0.07 -0.55 8.47 8.43 2b5aA1 GLN 21 HA -0.02 -0.03 0.46 -0.75 4.36 4.01 2b5aA1 GLN 21 HB2 -0.04 0.14 0.23 -0.04 2.15 2.43 2b5aA1 GLN 21 HB3 -0.03 -0.06 0.02 -0.04 2.02 1.91 2b5aA1 GLN 21 HG2 -0.03 -0.08 0.07 -0.04 2.40 2.32 2b5aA1 GLN 21 HG3 -0.04 0.08 0.11 -0.04 2.39 2.50 2b5aA1 GLN 21 HE21 -0.06 -0.03 -0.03 -0.04 6.97 6.81 2b5aA1 GLN 21 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.57 2b5aA1 LYS 22 H -0.02 0.40 -0.36 -0.55 8.42 7.90 2b5aA1 LYS 22 HA -0.01 0.06 0.44 -0.75 4.32 4.06 2b5aA1 LYS 22 HB2 -0.00 0.07 0.15 -0.04 1.87 2.05 2b5aA1 LYS 22 HB3 0.00 -0.06 0.11 -0.04 1.79 1.79 2b5aA1 LYS 22 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 2b5aA1 LYS 22 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.38 2b5aA1 LYS 22 HD2 0.00 -0.07 -0.06 -0.04 1.69 1.53 2b5aA1 LYS 22 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 2b5aA1 LYS 22 HE2 -0.01 -0.11 -0.03 -0.04 2.99 2.81 2b5aA1 LYS 22 HE3 0.01 -0.08 -0.06 -0.04 2.99 2.82 2b5aA1 GLY 23 H -0.01 0.36 -0.51 -0.55 8.43 7.73 2b5aA1 GLY 23 HA2 -0.00 0.01 0.28 -0.51 4.01 3.79 2b5aA1 GLY 23 HA3 -0.00 0.01 0.39 -0.51 4.01 3.89 2b5aA1 VAL 24 H -0.00 0.56 -0.03 -0.55 8.24 8.22 2b5aA1 VAL 24 HA 0.01 0.06 0.75 -0.75 4.13 4.19 2b5aA1 VAL 24 HB 0.01 0.03 0.05 -0.04 2.12 2.16 2b5aA1 VAL 24 HG13 0.01 0.01 -0.13 -0.04 0.97 0.83 2b5aA1 VAL 24 HG23 0.01 0.05 -0.18 -0.04 0.95 0.78 2b5aA1 SER 25 H 0.01 0.11 0.14 -0.55 8.46 8.17 2b5aA1 SER 25 HA 0.01 0.24 0.68 -0.75 4.49 4.66 2b5aA1 SER 25 HB2 0.01 -0.07 0.16 -0.04 3.95 4.01 2b5aA1 SER 25 HB3 0.01 0.17 0.11 -0.04 3.93 4.18 2b5aA1 GLN 26 H 0.01 0.22 0.13 -0.55 8.47 8.28 2b5aA1 GLN 26 HA 0.02 0.16 0.41 -0.75 4.36 4.20 2b5aA1 GLN 26 HB2 0.02 -0.04 0.11 -0.04 2.15 2.20 2b5aA1 GLN 26 HB3 0.03 -0.01 -0.02 -0.04 2.02 1.97 2b5aA1 GLN 26 HG2 0.01 0.05 -0.04 -0.04 2.40 2.38 2b5aA1 GLN 26 HG3 0.01 0.04 0.06 -0.04 2.39 2.45 2b5aA1 GLN 26 HE21 0.00 0.03 0.00 -0.04 6.97 6.96 2b5aA1 GLN 26 HE22 0.00 0.06 -0.04 -0.04 7.69 7.68 2b5aA1 GLU 27 H 0.02 0.11 -0.13 -0.55 8.60 8.05 2b5aA1 GLU 27 HA 0.04 0.03 0.39 -0.75 4.29 3.99 2b5aA1 GLU 27 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 2b5aA1 GLU 27 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 2b5aA1 GLU 27 HG2 0.02 0.06 -0.02 -0.04 2.34 2.36 2b5aA1 GLU 27 HG3 0.03 0.03 -0.08 -0.04 2.34 2.28 2b5aA1 GLU 28 H 0.02 0.02 -0.26 -0.55 8.60 7.83 2b5aA1 GLU 28 HA 0.02 0.07 0.42 -0.75 4.29 4.05 2b5aA1 GLU 28 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 2b5aA1 GLU 28 HB3 0.01 0.07 0.13 -0.04 1.99 2.17 2b5aA1 GLU 28 HG2 0.02 0.07 -0.16 -0.04 2.34 2.22 2b5aA1 GLU 28 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 2b5aA1 LEU 29 H 0.02 0.60 -0.19 -0.55 8.37 8.26 2b5aA1 LEU 29 HA 0.03 0.10 0.33 -0.75 4.35 4.05 2b5aA1 LEU 29 HB2 0.02 0.07 -0.02 -0.04 1.64 1.67 2b5aA1 LEU 29 HB3 0.03 0.01 0.08 -0.04 1.64 1.72 2b5aA1 LEU 29 HG 0.05 -0.06 -0.34 -0.04 1.64 1.25 2b5aA1 LEU 29 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2b5aA1 LEU 29 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 2b5aA1 ALA 30 H 0.04 0.59 -0.21 -0.55 8.40 8.27 2b5aA1 ALA 30 HA 0.06 -0.07 0.27 -0.75 4.34 3.85 2b5aA1 ALA 30 HB3 0.07 0.05 -0.10 -0.04 1.41 1.40 2b5aA1 ASP 31 H 0.03 0.52 -0.18 -0.55 8.40 8.23 2b5aA1 ASP 31 HA 0.03 -0.01 0.42 -0.75 4.63 4.32 2b5aA1 ASP 31 HB2 0.03 -0.05 0.13 -0.04 2.71 2.77 2b5aA1 ASP 31 HB3 0.02 0.10 0.22 -0.04 2.70 3.01 2b5aA1 LEU 32 H 0.02 0.63 -0.02 -0.55 8.37 8.47 2b5aA1 LEU 32 HA 0.02 -0.00 0.34 -0.75 4.35 3.95 2b5aA1 LEU 32 HB2 0.02 0.05 0.13 -0.04 1.64 1.80 2b5aA1 LEU 32 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 2b5aA1 LEU 32 HG 0.02 0.05 0.08 -0.04 1.64 1.75 2b5aA1 LEU 32 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 2b5aA1 LEU 32 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 2b5aA1 ALA 33 H 0.03 0.47 -0.28 -0.55 8.40 8.07 2b5aA1 ALA 33 HA 0.02 0.15 0.67 -0.75 4.34 4.42 2b5aA1 ALA 33 HB3 0.04 -0.05 -0.06 -0.04 1.41 1.29 2b5aA1 GLY 34 H 0.01 0.40 -0.28 -0.55 8.43 8.01 2b5aA1 GLY 34 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 2b5aA1 GLY 34 HA3 -0.02 -0.01 0.46 -0.51 4.01 3.93 2b5aA1 LEU 35 H 0.01 0.63 0.07 -0.55 8.37 8.54 2b5aA1 LEU 35 HA -0.18 0.14 0.80 -0.75 4.35 4.35 2b5aA1 LEU 35 HB2 0.08 0.00 -0.07 -0.04 1.64 1.61 2b5aA1 LEU 35 HB3 0.07 -0.14 0.05 -0.04 1.64 1.59 2b5aA1 LEU 35 HG -0.01 0.22 -0.54 -0.04 1.64 1.27 2b5aA1 LEU 35 HD13 0.14 -0.02 -0.10 -0.04 0.93 0.90 2b5aA1 LEU 35 HD23 -0.20 0.01 -0.05 -0.04 0.89 0.61 2b5aA1 HIS 36 H -0.13 0.11 0.12 -0.55 8.41 7.97 2b5aA1 HIS 36 HA 0.04 0.20 0.70 -0.75 4.63 4.82 2b5aA1 HIS 36 HB2 0.09 -0.08 0.12 -0.04 3.26 3.35 2b5aA1 HIS 36 HB3 0.05 -0.09 0.07 -0.04 3.20 3.19 2b5aA1 HIS 36 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.93 2b5aA1 HIS 36 HE1 -0.01 0.06 -0.04 -0.04 7.75 7.72 2b5aA1 ARG 37 H 0.13 0.25 0.14 -0.55 8.46 8.42 2b5aA1 ARG 37 HA 0.09 0.14 0.41 -0.75 4.34 4.22 2b5aA1 ARG 37 HB2 0.06 0.08 0.10 -0.04 1.90 2.11 2b5aA1 ARG 37 HB3 0.05 0.02 0.06 -0.04 1.80 1.88 2b5aA1 ARG 37 HG2 0.04 -0.03 -0.12 -0.04 1.67 1.52 2b5aA1 ARG 37 HG3 0.04 -0.06 -0.39 -0.04 1.67 1.22 2b5aA1 ARG 37 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.13 2b5aA1 ARG 37 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 2b5aA1 THR 38 H 0.09 0.12 -0.14 -0.55 8.28 7.81 2b5aA1 THR 38 HA 0.05 0.10 0.33 -0.75 4.39 4.11 2b5aA1 THR 38 HB 0.05 0.07 -0.00 -0.04 4.32 4.40 2b5aA1 THR 38 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2b5aA1 TYR 39 H 0.26 0.08 -0.49 -0.55 8.29 7.59 2b5aA1 TYR 39 HA 0.05 0.06 0.38 -0.75 4.56 4.29 2b5aA1 TYR 39 HB2 0.08 -0.02 0.06 -0.04 3.06 3.14 2b5aA1 TYR 39 HB3 0.06 0.12 0.13 -0.04 2.98 3.25 2b5aA1 TYR 39 HD2 0.02 0.04 -0.10 -0.04 7.15 7.06 2b5aA1 TYR 39 HE2 -0.00 0.01 -0.09 -0.04 6.85 6.73 2b5aA1 ILE 40 H 0.16 0.49 -0.03 -0.55 8.25 8.31 2b5aA1 ILE 40 HA -0.06 0.03 0.43 -0.75 4.18 3.83 2b5aA1 ILE 40 HB 0.05 0.05 0.14 -0.04 1.89 2.09 2b5aA1 ILE 40 HG12 0.14 0.07 -0.08 -0.04 1.49 1.58 2b5aA1 ILE 40 HG13 0.07 0.03 -0.11 -0.04 1.21 1.16 2b5aA1 ILE 40 HG23 0.03 0.01 -0.13 -0.04 0.93 0.79 2b5aA1 ILE 40 HD13 0.11 0.00 -0.11 -0.04 0.88 0.84 2b5aA1 SER 41 H 0.02 0.58 -0.20 -0.55 8.46 8.31 2b5aA1 SER 41 HA -0.01 0.04 0.41 -0.75 4.49 4.17 2b5aA1 SER 41 HB2 0.01 -0.04 0.06 -0.04 3.95 3.93 2b5aA1 SER 41 HB3 0.01 0.10 0.11 -0.04 3.93 4.11 2b5aA1 GLU 42 H -0.04 0.57 -0.09 -0.55 8.60 8.50 2b5aA1 GLU 42 HA -0.03 0.05 0.47 -0.75 4.29 4.03 2b5aA1 GLU 42 HB2 -0.12 0.08 0.16 -0.04 2.09 2.17 2b5aA1 GLU 42 HB3 -0.06 -0.10 -0.09 -0.04 1.99 1.70 2b5aA1 GLU 42 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 2b5aA1 GLU 42 HG3 0.01 0.12 0.07 -0.04 2.34 2.50 2b5aA1 VAL 43 H -0.27 0.72 -0.10 -0.55 8.24 8.04 2b5aA1 VAL 43 HA -0.12 -0.11 0.50 -0.75 4.13 3.64 2b5aA1 VAL 43 HB -0.17 0.14 0.16 -0.04 2.12 2.21 2b5aA1 VAL 43 HG13 0.12 0.00 -0.12 -0.04 0.97 0.93 2b5aA1 VAL 43 HG23 -0.68 0.00 -0.02 -0.04 0.95 0.21 2b5aA1 GLU 44 H -0.04 0.58 -0.12 -0.55 8.60 8.47 2b5aA1 GLU 44 HA 0.03 0.03 0.50 -0.75 4.29 4.09 2b5aA1 GLU 44 HB2 -0.01 0.10 0.18 -0.04 2.09 2.31 2b5aA1 GLU 44 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.98 2b5aA1 GLU 44 HG2 0.00 0.01 0.06 -0.04 2.34 2.38 2b5aA1 GLU 44 HG3 0.00 0.09 0.05 -0.04 2.34 2.45 2b5aA1 ARG 45 H -0.02 0.27 -0.44 -0.55 8.46 7.72 2b5aA1 ARG 45 HA 0.00 0.14 0.76 -0.75 4.34 4.49 2b5aA1 ARG 45 HB2 -0.01 0.01 0.13 -0.04 1.90 2.00 2b5aA1 ARG 45 HB3 -0.00 -0.05 0.13 -0.04 1.80 1.84 2b5aA1 ARG 45 HG2 -0.00 0.01 0.01 -0.04 1.67 1.65 2b5aA1 ARG 45 HG3 -0.01 0.02 -0.11 -0.04 1.67 1.54 2b5aA1 ARG 45 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.15 2b5aA1 ARG 45 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2b5aA1 GLY 46 H 0.01 0.50 -0.25 -0.55 8.43 8.14 2b5aA1 GLY 46 HA2 0.03 0.07 0.23 -0.51 4.01 3.82 2b5aA1 GLY 46 HA3 0.02 0.03 0.36 -0.51 4.01 3.92 2b5aA1 ASP 47 H -0.02 0.55 -0.10 -0.55 8.40 8.28 2b5aA1 ASP 47 HA -0.00 0.15 0.57 -0.75 4.63 4.59 2b5aA1 ASP 47 HB2 -0.02 -0.06 0.01 -0.04 2.71 2.59 2b5aA1 ASP 47 HB3 0.00 -0.06 0.02 -0.04 2.70 2.62 2b5aA1 ARG 48 H -0.05 0.11 -0.25 -0.55 8.46 7.72 2b5aA1 ARG 48 HA 0.02 0.23 0.77 -0.75 4.34 4.61 2b5aA1 ARG 48 HB2 -0.19 -0.01 -0.05 -0.04 1.90 1.60 2b5aA1 ARG 48 HB3 0.09 -0.03 -0.09 -0.04 1.80 1.73 2b5aA1 ARG 48 HG2 -0.04 -0.04 -0.37 -0.04 1.67 1.18 2b5aA1 ARG 48 HG3 -0.22 -0.00 -0.10 -0.04 1.67 1.31 2b5aA1 ARG 48 HD2 0.34 -0.03 -0.06 -0.04 3.22 3.44 2b5aA1 ARG 48 HD3 0.11 0.06 -0.03 -0.04 3.22 3.31 2b5aA1 ASN 49 H 0.04 0.14 0.05 -0.55 8.53 8.21 2b5aA1 ASN 49 HA -0.01 0.19 0.58 -0.75 4.76 4.77 2b5aA1 ASN 49 HB2 0.01 0.03 0.08 -0.04 2.88 2.96 2b5aA1 ASN 49 HB3 0.02 -0.05 0.16 -0.04 2.79 2.88 2b5aA1 ASN 49 HD21 -0.00 -0.00 0.01 -0.04 7.03 6.99 2b5aA1 ASN 49 HD22 0.00 -0.03 0.04 -0.04 7.74 7.71 2b5aA1 ILE 50 H -0.09 0.42 -0.25 -0.55 8.25 7.79 2b5aA1 ILE 50 HA 0.02 -0.07 0.01 -0.75 4.18 3.39 2b5aA1 ILE 50 HB -0.18 0.01 0.00 -0.04 1.89 1.69 2b5aA1 ILE 50 HG12 -0.10 0.04 -0.01 -0.04 1.49 1.37 2b5aA1 ILE 50 HG13 0.09 -0.07 -0.02 -0.04 1.21 1.18 2b5aA1 ILE 50 HG23 -0.74 0.02 -0.12 -0.04 0.93 0.05 2b5aA1 ILE 50 HD13 -0.09 0.02 -0.21 -0.04 0.88 0.56 2b5aA1 SER 51 H -0.01 0.02 0.19 -0.55 8.46 8.11 2b5aA1 SER 51 HA -0.03 0.29 0.85 -0.75 4.49 4.84 2b5aA1 SER 51 HB2 -0.01 -0.08 0.09 -0.04 3.95 3.92 2b5aA1 SER 51 HB3 -0.01 -0.11 0.19 -0.04 3.93 3.96 2b5aA1 LEU 52 H 0.01 0.23 0.16 -0.55 8.37 8.22 2b5aA1 LEU 52 HA 0.11 0.09 0.26 -0.75 4.35 4.05 2b5aA1 LEU 52 HB2 0.01 0.06 0.16 -0.04 1.64 1.84 2b5aA1 LEU 52 HB3 0.00 -0.04 0.16 -0.04 1.64 1.72 2b5aA1 LEU 52 HG -0.05 -0.00 -0.19 -0.04 1.64 1.36 2b5aA1 LEU 52 HD13 0.07 0.01 0.03 -0.04 0.93 1.00 2b5aA1 LEU 52 HD23 -0.07 0.02 -0.00 -0.04 0.89 0.80 2b5aA1 ILE 53 H 0.02 0.09 -0.12 -0.55 8.25 7.69 2b5aA1 ILE 53 HA 0.04 0.11 0.35 -0.75 4.18 3.92 2b5aA1 ILE 53 HB -0.01 -0.06 0.12 -0.04 1.89 1.90 2b5aA1 ILE 53 HG12 -0.02 -0.04 0.05 -0.04 1.49 1.44 2b5aA1 ILE 53 HG13 -0.02 0.00 0.03 -0.04 1.21 1.18 2b5aA1 ILE 53 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 2b5aA1 ILE 53 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 2b5aA1 ASN 54 H 0.02 0.06 -0.09 -0.55 8.53 7.98 2b5aA1 ASN 54 HA 0.04 0.12 0.43 -0.75 4.76 4.59 2b5aA1 ASN 54 HB2 0.07 -0.08 0.10 -0.04 2.88 2.93 2b5aA1 ASN 54 HB3 0.15 0.04 -0.00 -0.04 2.79 2.93 2b5aA1 ASN 54 HD21 -0.29 0.04 -0.02 -0.04 7.03 6.72 2b5aA1 ASN 54 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.66 2b5aA1 ILE 55 H 0.03 0.56 -0.16 -0.55 8.25 8.13 2b5aA1 ILE 55 HA 0.01 0.04 0.47 -0.75 4.18 3.94 2b5aA1 ILE 55 HB 0.09 0.09 0.05 -0.04 1.89 2.09 2b5aA1 ILE 55 HG12 -0.34 0.01 -0.08 -0.04 1.49 1.04 2b5aA1 ILE 55 HG13 -0.14 0.02 -0.14 -0.04 1.21 0.91 2b5aA1 ILE 55 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2b5aA1 ILE 55 HD13 0.04 -0.01 -0.25 -0.04 0.88 0.62 2b5aA1 HIS 56 H 0.22 0.56 -0.09 -0.55 8.41 8.55 2b5aA1 HIS 56 HA 0.03 -0.01 0.58 -0.75 4.63 4.47 2b5aA1 HIS 56 HB2 0.01 0.11 0.21 -0.04 3.26 3.55 2b5aA1 HIS 56 HB3 0.01 -0.01 0.05 -0.04 3.20 3.21 2b5aA1 HIS 56 HD2 0.03 -0.00 0.05 -0.04 6.97 7.00 2b5aA1 HIS 56 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 2b5aA1 LYS 57 H 0.08 0.57 0.04 -0.55 8.42 8.56 2b5aA1 LYS 57 HA 0.05 0.04 0.51 -0.75 4.32 4.16 2b5aA1 LYS 57 HB2 0.04 -0.05 0.17 -0.04 1.87 1.99 2b5aA1 LYS 57 HB3 0.03 0.13 0.07 -0.04 1.79 1.97 2b5aA1 LYS 57 HG2 0.02 0.03 0.05 -0.04 1.46 1.52 2b5aA1 LYS 57 HG3 0.04 0.02 0.06 -0.04 1.46 1.53 2b5aA1 LYS 57 HD2 -0.01 -0.08 -0.05 -0.04 1.69 1.51 2b5aA1 LYS 57 HD3 -0.00 -0.15 -0.13 -0.04 1.68 1.35 2b5aA1 LYS 57 HE2 -0.05 -0.11 -0.03 -0.04 2.99 2.76 2b5aA1 LYS 57 HE3 -0.01 0.16 0.02 -0.04 2.99 3.12 2b5aA1 ILE 58 H 0.03 0.57 -0.21 -0.55 8.25 8.09 2b5aA1 ILE 58 HA 0.03 0.05 0.42 -0.75 4.18 3.93 2b5aA1 ILE 58 HB 0.02 0.12 0.18 -0.04 1.89 2.17 2b5aA1 ILE 58 HG12 0.07 -0.04 -0.05 -0.04 1.49 1.43 2b5aA1 ILE 58 HG13 0.08 0.01 -0.00 -0.04 1.21 1.26 2b5aA1 ILE 58 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 2b5aA1 ILE 58 HD13 0.13 -0.03 -0.10 -0.04 0.88 0.84 2b5aA1 CYS 59 H -0.05 0.55 -0.03 -0.55 8.50 8.42 2b5aA1 CYS 59 HA 0.01 0.01 0.34 -0.75 4.58 4.19 2b5aA1 CYS 59 HB2 -0.10 -0.01 0.16 -0.04 2.97 2.98 2b5aA1 CYS 59 HB3 -0.01 0.26 -0.04 -0.04 2.97 3.14 2b5aA1 ALA 60 H 0.02 0.59 -0.17 -0.55 8.40 8.31 2b5aA1 ALA 60 HA 0.03 -0.02 0.48 -0.75 4.34 4.08 2b5aA1 ALA 60 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 2b5aA1 ALA 61 H 0.03 0.46 -0.27 -0.55 8.40 8.07 2b5aA1 ALA 61 HA 0.02 0.04 0.37 -0.75 4.34 4.01 2b5aA1 ALA 61 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 2b5aA1 LEU 62 H 0.03 0.39 -0.29 -0.55 8.37 7.94 2b5aA1 LEU 62 HA 0.02 0.11 0.65 -0.75 4.35 4.38 2b5aA1 LEU 62 HB2 0.04 0.02 0.03 -0.04 1.64 1.69 2b5aA1 LEU 62 HB3 0.03 -0.02 0.06 -0.04 1.64 1.67 2b5aA1 LEU 62 HG 0.03 0.06 -0.07 -0.04 1.64 1.62 2b5aA1 LEU 62 HD13 0.05 -0.04 -0.10 -0.04 0.93 0.80 2b5aA1 LEU 62 HD23 0.02 0.01 -0.07 -0.04 0.89 0.80 2b5aA1 ASP 63 H 0.02 0.35 -0.58 -0.55 8.40 7.65 2b5aA1 ASP 63 HA 0.02 0.01 0.30 -0.75 4.63 4.21 2b5aA1 ASP 63 HB2 0.02 0.02 -0.11 -0.04 2.71 2.60 2b5aA1 ASP 63 HB3 0.02 0.11 0.03 -0.04 2.70 2.81 2b5aA1 ILE 64 H 0.04 0.61 -0.08 -0.55 8.25 8.26 2b5aA1 ILE 64 HA 0.03 0.16 0.80 -0.75 4.18 4.43 2b5aA1 ILE 64 HB 0.04 0.16 -0.21 -0.04 1.89 1.84 2b5aA1 ILE 64 HG12 0.07 0.01 -0.10 -0.04 1.49 1.43 2b5aA1 ILE 64 HG13 0.03 0.02 0.04 -0.04 1.21 1.25 2b5aA1 ILE 64 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.85 2b5aA1 ILE 64 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 2b5aA1 PRO 65 HA 0.06 0.12 0.61 -0.51 4.44 4.71 2b5aA1 PRO 65 HB2 0.07 -0.23 0.03 -0.04 2.28 2.10 2b5aA1 PRO 65 HB3 0.06 0.07 0.11 -0.04 2.02 2.22 2b5aA1 PRO 65 HG2 0.04 0.05 0.07 -0.04 2.03 2.15 2b5aA1 PRO 65 HG3 0.04 0.12 0.04 -0.04 2.03 2.19 2b5aA1 PRO 65 HD2 0.04 0.06 0.20 -0.04 3.68 3.94 2b5aA1 PRO 65 HD3 0.03 0.30 0.14 -0.04 3.65 4.08 2b5aA1 ALA 66 H 0.05 0.20 0.15 -0.55 8.40 8.25 2b5aA1 ALA 66 HA 0.10 0.12 0.42 -0.75 4.34 4.23 2b5aA1 ALA 66 HB3 -0.07 0.03 0.06 -0.04 1.41 1.39 2b5aA1 SER 67 H 0.11 0.10 -0.19 -0.55 8.46 7.93 2b5aA1 SER 67 HA 0.16 0.08 0.34 -0.75 4.49 4.31 2b5aA1 SER 67 HB2 0.07 0.07 -0.01 -0.04 3.95 4.03 2b5aA1 SER 67 HB3 0.07 0.02 0.06 -0.04 3.93 4.04 2b5aA1 THR 68 H 0.10 0.17 -0.37 -0.55 8.28 7.64 2b5aA1 THR 68 HA 0.05 0.06 0.43 -0.75 4.39 4.18 2b5aA1 THR 68 HB 0.06 0.16 0.08 -0.04 4.32 4.58 2b5aA1 THR 68 HG23 0.00 0.01 -0.07 -0.04 1.22 1.13 2b5aA1 PHE 69 H 0.20 0.43 -0.15 -0.55 8.34 8.27 2b5aA1 PHE 69 HA -0.12 0.06 0.41 -0.75 4.62 4.22 2b5aA1 PHE 69 HB2 -0.09 0.04 0.03 -0.04 3.15 3.10 2b5aA1 PHE 69 HB3 -0.06 0.06 0.14 -0.04 3.06 3.16 2b5aA1 PHE 69 HD2 -0.53 0.02 -0.24 -0.04 7.28 6.49 2b5aA1 PHE 69 HE2 -0.73 -0.02 -0.06 -0.04 7.38 6.53 2b5aA1 PHE 69 HZ -1.38 0.15 0.01 -0.04 7.32 6.06 2b5aA1 PHE 70 H 0.43 0.59 -0.14 -0.55 8.34 8.67 2b5aA1 PHE 70 HA 0.19 0.02 0.30 -0.75 4.62 4.37 2b5aA1 PHE 70 HB2 0.11 0.06 0.09 -0.04 3.15 3.37 2b5aA1 PHE 70 HB3 0.10 -0.01 -0.01 -0.04 3.06 3.10 2b5aA1 PHE 70 HD2 0.14 0.15 -0.00 -0.04 7.28 7.53 2b5aA1 PHE 70 HE2 0.08 -0.02 -0.05 -0.04 7.38 7.35 2b5aA1 PHE 70 HZ 0.10 -0.03 -0.07 -0.04 7.32 7.28 2b5aA1 ARG 71 H 0.14 0.48 -0.21 -0.55 8.46 8.32 2b5aA1 ARG 71 HA 0.07 0.02 0.52 -0.75 4.34 4.19 2b5aA1 ARG 71 HB2 0.06 0.04 0.12 -0.04 1.90 2.08 2b5aA1 ARG 71 HB3 0.02 0.08 0.14 -0.04 1.80 2.00 2b5aA1 ARG 71 HG2 0.01 -0.00 -0.07 -0.04 1.67 1.56 2b5aA1 ARG 71 HG3 0.03 -0.03 0.02 -0.04 1.67 1.65 2b5aA1 ARG 71 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.14 2b5aA1 ARG 71 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 2b5aA1 LYS 72 H -0.08 0.57 -0.16 -0.55 8.42 8.21 2b5aA1 LYS 72 HA -0.09 0.02 0.46 -0.75 4.32 3.96 2b5aA1 LYS 72 HB2 -0.33 0.15 0.19 -0.04 1.87 1.84 2b5aA1 LYS 72 HB3 -0.23 -0.05 0.02 -0.04 1.79 1.50 2b5aA1 LYS 72 HG2 -0.10 -0.05 0.02 -0.04 1.46 1.29 2b5aA1 LYS 72 HG3 -0.09 0.09 0.07 -0.04 1.46 1.49 2b5aA1 LYS 72 HD2 -0.18 -0.01 -0.05 -0.04 1.69 1.41 2b5aA1 LYS 72 HD3 -0.17 -0.02 -0.01 -0.04 1.68 1.43 2b5aA1 LYS 72 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 2b5aA1 LYS 72 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 2b5aA1 MET 73 H -0.22 0.48 -0.11 -0.55 8.47 8.07 2b5aA1 MET 73 HA -0.17 0.01 0.43 -0.75 4.52 4.04 2b5aA1 MET 73 HB2 -0.28 0.03 0.08 -0.04 2.15 1.94 2b5aA1 MET 73 HB3 -0.00 0.08 0.10 -0.04 2.03 2.17 2b5aA1 MET 73 HG2 0.02 0.01 -0.12 -0.04 2.63 2.50 2b5aA1 MET 73 HG3 -0.08 0.04 -0.12 -0.04 2.56 2.36 2b5aA1 MET 73 HE3 0.19 -0.02 -0.02 -0.04 2.10 2.21 2b5aA1 GLU 74 H 0.02 0.52 -0.22 -0.55 8.60 8.36 2b5aA1 GLU 74 HA 0.03 0.01 0.45 -0.75 4.29 4.03 2b5aA1 GLU 74 HB2 0.04 0.12 0.18 -0.04 2.09 2.39 2b5aA1 GLU 74 HB3 0.04 -0.07 0.04 -0.04 1.99 1.96 2b5aA1 GLU 74 HG2 0.09 -0.07 0.03 -0.04 2.34 2.34 2b5aA1 GLU 74 HG3 0.14 0.04 0.07 -0.04 2.34 2.54 2b5aA1 GLU 75 H -0.03 0.31 -0.36 -0.55 8.60 7.98 2b5aA1 GLU 75 HA -0.01 0.05 0.46 -0.75 4.29 4.03 2b5aA1 GLU 75 HB2 -0.04 0.07 0.10 -0.04 2.09 2.18 2b5aA1 GLU 75 HB3 -0.03 -0.10 0.07 -0.04 1.99 1.89 2b5aA1 GLU 75 HG2 -0.01 -0.06 -0.00 -0.04 2.34 2.22 2b5aA1 GLU 75 HG3 -0.01 0.14 0.01 -0.04 2.34 2.44 2b5aA1 GLU 76 H -0.04 0.31 -0.41 -0.55 8.60 7.91 2b5aA1 GLU 76 HA -0.04 -0.05 0.48 -0.75 4.29 3.92 2b5aA1 GLU 76 HB2 -0.07 0.10 0.15 -0.04 2.09 2.23 2b5aA1 GLU 76 HB3 -0.03 0.04 0.07 -0.04 1.99 2.02 2b5aA1 GLU 76 HG2 -0.03 -0.09 -0.05 -0.04 2.34 2.12 2b5aA1 GLU 76 HG3 -0.06 -0.01 0.02 -0.04 2.34 2.25 2b5aA1 ASN 77 H -0.03 0.07 0.10 -0.55 8.53 8.13 2b5aA1 ASN 77 HA -0.01 0.09 0.09 -0.75 4.76 4.18