============================================================================= 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. TYR 2 0.840 26.222 13.917 30.437 -99.200 -91.000 PHE 41 1.000 28.090 19.625 32.814 -99.200 -91.000 HIS 49 0.900 27.578 39.664 29.792 -99.200 -91.000 TYR 50 0.840 17.847 36.386 31.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2opaA1 PRO 1 HA 0.00 -0.12 0.24 -0.51 4.44 4.05 2opaA1 PRO 1 HB2 -0.08 -0.04 -0.06 -0.04 2.28 2.06 2opaA1 PRO 1 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.92 2opaA1 PRO 1 HG2 -0.04 -0.03 -0.06 -0.04 2.03 1.86 2opaA1 PRO 1 HG3 -0.02 -0.00 0.00 -0.04 2.03 1.97 2opaA1 PRO 1 HD2 -0.11 -0.02 -0.20 -0.04 3.68 3.31 2opaA1 PRO 1 HD3 -0.06 -0.06 -0.02 -0.04 3.65 3.46 2opaA1 TYR 2 H 0.21 0.13 0.11 -0.55 8.29 8.19 2opaA1 TYR 2 HA 0.01 0.25 1.00 -0.75 4.56 5.07 2opaA1 TYR 2 HB2 0.12 -0.04 0.14 -0.04 3.06 3.24 2opaA1 TYR 2 HB3 0.31 -0.01 -0.05 -0.04 2.98 3.19 2opaA1 TYR 2 HD2 0.16 -0.03 -0.03 -0.04 7.15 7.21 2opaA1 TYR 2 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.82 2opaA1 VAL 3 H -0.00 0.90 0.35 -0.55 8.24 8.94 2opaA1 VAL 3 HA 0.10 0.15 0.99 -0.75 4.13 4.62 2opaA1 VAL 3 HB -0.02 0.00 0.13 -0.04 2.12 2.20 2opaA1 VAL 3 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 2opaA1 VAL 3 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.72 2opaA1 THR 4 H 0.12 0.25 0.15 -0.55 8.28 8.25 2opaA1 THR 4 HA 0.23 0.21 0.98 -0.75 4.39 5.05 2opaA1 THR 4 HB 0.08 -0.00 0.12 -0.04 4.32 4.47 2opaA1 THR 4 HG23 0.05 -0.01 -0.21 -0.04 1.22 1.00 2opaA1 VAL 5 H 0.08 0.79 0.30 -0.55 8.24 8.87 2opaA1 VAL 5 HA 0.02 0.17 0.94 -0.75 4.13 4.51 2opaA1 VAL 5 HB 0.02 -0.04 0.17 -0.04 2.12 2.23 2opaA1 VAL 5 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 2opaA1 VAL 5 HG23 0.02 0.01 -0.16 -0.04 0.95 0.79 2opaA1 LYS 6 H -0.00 0.24 0.09 -0.55 8.42 8.20 2opaA1 LYS 6 HA -0.02 0.35 0.98 -0.75 4.32 4.88 2opaA1 LYS 6 HB2 -0.01 -0.02 -0.04 -0.04 1.87 1.76 2opaA1 LYS 6 HB3 -0.03 -0.01 0.14 -0.04 1.79 1.85 2opaA1 LYS 6 HG2 -0.10 -0.03 -0.25 -0.04 1.46 1.03 2opaA1 LYS 6 HG3 -0.04 0.05 -0.10 -0.04 1.46 1.32 2opaA1 LYS 6 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.57 2opaA1 LYS 6 HD3 -0.05 -0.01 -0.08 -0.04 1.68 1.49 2opaA1 LYS 6 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2opaA1 LYS 6 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 2opaA1 MET 7 H -0.04 0.62 0.32 -0.55 8.47 8.82 2opaA1 MET 7 HA -0.10 0.13 0.72 -0.75 4.52 4.51 2opaA1 MET 7 HB2 -0.04 -0.02 0.07 -0.04 2.15 2.13 2opaA1 MET 7 HB3 -0.03 0.04 -0.18 -0.04 2.03 1.82 2opaA1 MET 7 HG2 -0.01 0.02 -0.15 -0.04 2.63 2.44 2opaA1 MET 7 HG3 -0.02 0.07 -0.24 -0.04 2.56 2.33 2opaA1 MET 7 HE3 -0.00 -0.02 -0.11 -0.04 2.10 1.93 2opaA1 LEU 8 H -0.08 0.13 0.13 -0.55 8.37 8.00 2opaA1 LEU 8 HA -0.06 0.08 0.57 -0.75 4.35 4.18 2opaA1 LEU 8 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.66 2opaA1 LEU 8 HB3 -0.01 0.13 0.08 -0.04 1.64 1.80 2opaA1 LEU 8 HG -0.11 -0.03 0.01 -0.04 1.64 1.46 2opaA1 LEU 8 HD13 0.08 0.01 -0.00 -0.04 0.93 0.98 2opaA1 LEU 8 HD23 0.04 -0.02 -0.18 -0.04 0.89 0.69 2opaA1 GLU 9 H -0.02 0.42 0.32 -0.55 8.60 8.77 2opaA1 GLU 9 HA -0.01 0.02 0.47 -0.75 4.29 4.01 2opaA1 GLU 9 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 2opaA1 GLU 9 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 2opaA1 GLU 9 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2opaA1 GLU 9 HG3 -0.02 0.28 -0.06 -0.04 2.34 2.50 2opaA1 GLY 10 H -0.00 0.12 0.16 -0.55 8.43 8.16 2opaA1 GLY 10 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.79 2opaA1 GLY 10 HA3 -0.00 0.26 0.90 -0.51 4.01 4.65 2opaA1 ARG 11 H -0.00 0.11 0.05 -0.55 8.46 8.07 2opaA1 ARG 11 HA -0.00 0.13 0.71 -0.75 4.34 4.42 2opaA1 ARG 11 HB2 -0.00 0.02 0.05 -0.04 1.90 1.92 2opaA1 ARG 11 HB3 -0.00 0.01 -0.04 -0.04 1.80 1.72 2opaA1 ARG 11 HG2 -0.00 0.01 -0.07 -0.04 1.67 1.57 2opaA1 ARG 11 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.61 2opaA1 ARG 11 HD2 -0.00 -0.08 -0.27 -0.04 3.22 2.82 2opaA1 ARG 11 HD3 -0.01 0.11 -0.09 -0.04 3.22 3.19 2opaA1 THR 12 H -0.00 0.09 0.19 -0.55 8.28 8.01 2opaA1 THR 12 HA -0.00 0.21 0.54 -0.75 4.39 4.39 2opaA1 THR 12 HB -0.00 -0.04 0.18 -0.04 4.32 4.42 2opaA1 THR 12 HG23 -0.00 0.06 0.07 -0.04 1.22 1.31 2opaA1 ASP 13 H -0.00 0.22 0.19 -0.55 8.40 8.26 2opaA1 ASP 13 HA 0.00 0.14 0.43 -0.75 4.63 4.44 2opaA1 ASP 13 HB2 0.00 0.06 0.15 -0.04 2.71 2.88 2opaA1 ASP 13 HB3 -0.00 0.00 0.10 -0.04 2.70 2.76 2opaA1 GLU 14 H -0.00 0.07 -0.17 -0.55 8.60 7.95 2opaA1 GLU 14 HA -0.00 0.14 0.45 -0.75 4.29 4.12 2opaA1 GLU 14 HB2 -0.00 -0.05 0.07 -0.04 2.09 2.07 2opaA1 GLU 14 HB3 -0.00 0.07 -0.02 -0.04 1.99 2.00 2opaA1 GLU 14 HG2 -0.00 0.08 0.02 -0.04 2.34 2.39 2opaA1 GLU 14 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 2opaA1 GLN 15 H -0.00 0.06 -0.22 -0.55 8.47 7.76 2opaA1 GLN 15 HA -0.00 0.09 0.43 -0.75 4.36 4.12 2opaA1 GLN 15 HB2 -0.00 0.05 0.11 -0.04 2.15 2.27 2opaA1 GLN 15 HB3 -0.00 0.06 -0.01 -0.04 2.02 2.03 2opaA1 GLN 15 HG2 -0.00 0.07 0.04 -0.04 2.40 2.47 2opaA1 GLN 15 HG3 -0.00 -0.08 0.06 -0.04 2.39 2.34 2opaA1 GLN 15 HE21 0.00 0.06 0.01 -0.04 6.97 7.01 2opaA1 GLN 15 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 2opaA1 LYS 16 H -0.00 0.36 -0.36 -0.55 8.42 7.86 2opaA1 LYS 16 HA -0.00 0.05 0.40 -0.75 4.32 4.01 2opaA1 LYS 16 HB2 -0.00 0.13 0.12 -0.04 1.87 2.08 2opaA1 LYS 16 HB3 0.00 0.00 -0.02 -0.04 1.79 1.73 2opaA1 LYS 16 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 2opaA1 LYS 16 HG3 -0.00 0.13 -0.10 -0.04 1.46 1.44 2opaA1 LYS 16 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.53 2opaA1 LYS 16 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 2opaA1 LYS 16 HE2 0.00 -0.03 -0.09 -0.04 2.99 2.84 2opaA1 LYS 16 HE3 0.00 0.14 -0.19 -0.04 2.99 2.90 2opaA1 ARG 17 H -0.00 0.43 -0.14 -0.55 8.46 8.19 2opaA1 ARG 17 HA -0.01 0.05 0.44 -0.75 4.34 4.07 2opaA1 ARG 17 HB2 -0.01 0.03 0.13 -0.04 1.90 2.02 2opaA1 ARG 17 HB3 -0.01 0.07 0.18 -0.04 1.80 2.01 2opaA1 ARG 17 HG2 -0.01 -0.01 -0.19 -0.04 1.67 1.42 2opaA1 ARG 17 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.66 2opaA1 ARG 17 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2opaA1 ARG 17 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 2opaA1 ASN 18 H -0.01 0.50 -0.16 -0.55 8.53 8.31 2opaA1 ASN 18 HA -0.01 0.02 0.43 -0.75 4.76 4.45 2opaA1 ASN 18 HB2 -0.01 0.07 0.13 -0.04 2.88 3.04 2opaA1 ASN 18 HB3 -0.01 -0.03 0.02 -0.04 2.79 2.73 2opaA1 ASN 18 HD21 -0.00 -0.06 -0.08 -0.04 7.03 6.85 2opaA1 ASN 18 HD22 -0.00 -0.06 -0.07 -0.04 7.74 7.57 2opaA1 LEU 19 H -0.01 0.57 -0.18 -0.55 8.37 8.21 2opaA1 LEU 19 HA -0.01 -0.02 0.36 -0.75 4.35 3.94 2opaA1 LEU 19 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 2opaA1 LEU 19 HB3 -0.01 0.14 0.18 -0.04 1.64 1.92 2opaA1 LEU 19 HG -0.01 0.01 -0.33 -0.04 1.64 1.27 2opaA1 LEU 19 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2opaA1 LEU 19 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 2opaA1 VAL 20 H -0.01 0.52 -0.21 -0.55 8.24 7.99 2opaA1 VAL 20 HA -0.03 -0.01 0.34 -0.75 4.13 3.68 2opaA1 VAL 20 HB -0.02 0.14 0.16 -0.04 2.12 2.36 2opaA1 VAL 20 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 2opaA1 VAL 20 HG23 -0.02 0.02 0.01 -0.04 0.95 0.91 2opaA1 GLU 21 H -0.02 0.46 -0.17 -0.55 8.60 8.33 2opaA1 GLU 21 HA -0.02 0.02 0.41 -0.75 4.29 3.95 2opaA1 LYS 22 H -0.01 0.67 0.04 -0.55 8.42 8.57 2opaA1 LYS 22 HA -0.01 -0.01 0.39 -0.75 4.32 3.94 2opaA1 LYS 22 HB2 -0.01 0.16 0.14 -0.04 1.87 2.12 2opaA1 LYS 22 HB3 -0.01 -0.02 -0.06 -0.04 1.79 1.66 2opaA1 LYS 22 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 2opaA1 LYS 22 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2opaA1 LYS 22 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.54 2opaA1 LYS 22 HD3 -0.01 0.10 0.07 -0.04 1.68 1.80 2opaA1 LYS 22 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2opaA1 LYS 22 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 2opaA1 VAL 23 H -0.01 0.74 -0.08 -0.55 8.24 8.34 2opaA1 VAL 23 HA -0.01 -0.01 0.44 -0.75 4.13 3.79 2opaA1 VAL 23 HB -0.02 0.13 0.08 -0.04 2.12 2.27 2opaA1 VAL 23 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.71 2opaA1 VAL 23 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.89 2opaA1 THR 24 H -0.03 0.60 -0.16 -0.55 8.28 8.14 2opaA1 THR 24 HA -0.05 0.00 0.37 -0.75 4.39 3.97 2opaA1 THR 24 HB -0.04 0.13 0.20 -0.04 4.32 4.57 2opaA1 THR 24 HG23 -0.05 -0.03 -0.03 -0.04 1.22 1.07 2opaA1 GLU 25 H -0.02 0.53 -0.16 -0.55 8.60 8.40 2opaA1 GLU 25 HA -0.02 0.00 0.45 -0.75 4.29 3.97 2opaA1 GLU 25 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 2opaA1 GLU 25 HB3 -0.01 0.11 0.15 -0.04 1.99 2.20 2opaA1 GLU 25 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.23 2opaA1 GLU 25 HG3 -0.01 0.00 -0.21 -0.04 2.34 2.08 2opaA1 ALA 26 H -0.01 0.59 -0.09 -0.55 8.40 8.34 2opaA1 ALA 26 HA -0.01 -0.00 0.37 -0.75 4.34 3.95 2opaA1 ALA 26 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2opaA1 VAL 27 H -0.02 0.54 -0.23 -0.55 8.24 7.99 2opaA1 VAL 27 HA -0.01 0.01 0.41 -0.75 4.13 3.78 2opaA1 VAL 27 HB -0.03 0.15 0.12 -0.04 2.12 2.31 2opaA1 VAL 27 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 2opaA1 VAL 27 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 2opaA1 LYS 28 H -0.02 0.57 -0.10 -0.55 8.42 8.32 2opaA1 LYS 28 HA -0.02 0.05 0.41 -0.75 4.32 4.01 2opaA1 LYS 28 HB2 -0.03 0.04 0.11 -0.04 1.87 1.95 2opaA1 LYS 28 HB3 -0.02 0.08 0.20 -0.04 1.79 2.01 2opaA1 LYS 28 HG2 -0.02 -0.02 -0.25 -0.04 1.46 1.13 2opaA1 LYS 28 HG3 -0.02 0.12 0.04 -0.04 1.46 1.56 2opaA1 LYS 28 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 2opaA1 LYS 28 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 2opaA1 LYS 28 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 2opaA1 LYS 28 HE3 -0.02 -0.08 0.03 -0.04 2.99 2.87 2opaA1 GLU 29 H -0.01 0.57 -0.17 -0.55 8.60 8.44 2opaA1 GLU 29 HA -0.01 0.10 0.63 -0.75 4.29 4.26 2opaA1 GLU 29 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.13 2opaA1 GLU 29 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 2opaA1 GLU 29 HG2 -0.01 0.19 0.08 -0.04 2.34 2.56 2opaA1 GLU 29 HG3 -0.01 -0.02 -0.17 -0.04 2.34 2.10 2opaA1 THR 30 H -0.01 0.28 -0.34 -0.55 8.28 7.66 2opaA1 THR 30 HA -0.00 0.21 1.07 -0.75 4.39 4.91 2opaA1 THR 30 HB -0.00 -0.07 0.11 -0.04 4.32 4.32 2opaA1 THR 30 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.12 2opaA1 THR 31 H -0.01 0.30 0.08 -0.55 8.28 8.10 2opaA1 THR 31 HA -0.00 0.24 1.05 -0.75 4.39 4.93 2opaA1 THR 31 HB -0.00 -0.04 0.12 -0.04 4.32 4.36 2opaA1 THR 31 HG23 -0.00 -0.00 -0.08 -0.04 1.22 1.10 2opaA1 GLY 32 H -0.01 0.25 0.02 -0.55 8.43 8.14 2opaA1 GLY 32 HA2 -0.01 0.06 0.31 -0.51 4.01 3.86 2opaA1 GLY 32 HA3 -0.01 0.04 0.41 -0.51 4.01 3.94 2opaA1 ALA 33 H -0.02 0.04 -0.28 -0.55 8.40 7.60 2opaA1 ALA 33 HA -0.02 0.06 0.56 -0.75 4.34 4.19 2opaA1 ALA 33 HB3 -0.03 0.02 -0.06 -0.04 1.41 1.29 2opaA1 SER 34 H -0.02 0.11 0.14 -0.55 8.46 8.14 2opaA1 SER 34 HA -0.02 0.10 0.46 -0.75 4.49 4.28 2opaA1 SER 34 HB2 -0.02 0.09 0.12 -0.04 3.95 4.10 2opaA1 SER 34 HB3 -0.03 -0.01 0.06 -0.04 3.93 3.91 2opaA1 GLU 35 H -0.03 0.14 0.17 -0.55 8.60 8.34 2opaA1 GLU 35 HA -0.04 0.15 0.38 -0.75 4.29 4.03 2opaA1 GLU 35 HB2 -0.03 0.02 0.18 -0.04 2.09 2.22 2opaA1 GLU 35 HB3 -0.03 -0.03 0.08 -0.04 1.99 1.98 2opaA1 GLU 35 HG2 -0.04 0.03 -0.02 -0.04 2.34 2.26 2opaA1 GLU 35 HG3 -0.03 0.04 0.05 -0.04 2.34 2.36 2opaA1 GLU 36 H -0.03 0.06 -0.12 -0.55 8.60 7.96 2opaA1 GLU 36 HA -0.05 0.15 0.45 -0.75 4.29 4.09 2opaA1 GLU 36 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 2opaA1 GLU 36 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.96 2opaA1 GLU 36 HG2 -0.03 0.07 -0.28 -0.04 2.34 2.06 2opaA1 GLU 36 HG3 -0.02 -0.00 -0.03 -0.04 2.34 2.25 2opaA1 LYS 37 H -0.06 0.37 -0.75 -0.55 8.42 7.42 2opaA1 LYS 37 HA -0.09 0.14 0.77 -0.75 4.32 4.38 2opaA1 LYS 37 HB2 -0.06 0.16 0.01 -0.04 1.87 1.94 2opaA1 LYS 37 HB3 -0.08 0.00 0.10 -0.04 1.79 1.78 2opaA1 LYS 37 HG2 -0.03 -0.15 -0.20 -0.04 1.46 1.04 2opaA1 LYS 37 HG3 -0.03 -0.06 0.01 -0.04 1.46 1.34 2opaA1 LYS 37 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 2opaA1 LYS 37 HD3 -0.03 0.09 -0.09 -0.04 1.68 1.61 2opaA1 LYS 37 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.82 2opaA1 LYS 37 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2opaA1 ILE 38 H -0.10 0.34 -0.12 -0.55 8.25 7.82 2opaA1 ILE 38 HA -0.20 0.32 0.91 -0.75 4.18 4.45 2opaA1 ILE 38 HB -0.09 0.02 0.19 -0.04 1.89 1.97 2opaA1 ILE 38 HG12 -0.08 -0.01 -0.14 -0.04 1.49 1.22 2opaA1 ILE 38 HG13 -0.08 0.11 -0.14 -0.04 1.21 1.06 2opaA1 ILE 38 HG23 -0.09 -0.02 -0.11 -0.04 0.93 0.67 2opaA1 ILE 38 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.69 2opaA1 VAL 39 H -0.35 0.72 0.37 -0.55 8.24 8.43 2opaA1 VAL 39 HA -0.24 0.13 0.89 -0.75 4.13 4.16 2opaA1 VAL 39 HB -0.47 -0.01 0.11 -0.04 2.12 1.70 2opaA1 VAL 39 HG13 -0.59 -0.03 -0.16 -0.04 0.97 0.15 2opaA1 VAL 39 HG23 -0.20 0.02 -0.19 -0.04 0.95 0.54 2opaA1 VAL 40 H -0.29 0.21 0.18 -0.55 8.24 7.79 2opaA1 VAL 40 HA -0.16 0.33 1.14 -0.75 4.13 4.69 2opaA1 VAL 40 HB -0.11 -0.04 0.08 -0.04 2.12 2.01 2opaA1 VAL 40 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.69 2opaA1 VAL 40 HG23 -0.08 0.02 -0.21 -0.04 0.95 0.63 2opaA1 PHE 41 H 0.08 0.89 0.44 -0.55 8.34 9.19 2opaA1 PHE 41 HA 0.02 0.16 0.95 -0.75 4.62 5.00 2opaA1 PHE 41 HB2 0.03 -0.07 0.07 -0.04 3.15 3.14 2opaA1 PHE 41 HB3 0.02 0.02 -0.03 -0.04 3.06 3.03 2opaA1 PHE 41 HD2 0.06 0.01 -0.15 -0.04 7.28 7.16 2opaA1 PHE 41 HE2 0.16 -0.00 -0.10 -0.04 7.38 7.39 2opaA1 PHE 41 HZ 0.15 0.01 -0.09 -0.04 7.32 7.35 2opaA1 ILE 42 H 0.13 0.21 0.15 -0.55 8.25 8.20 2opaA1 ILE 42 HA 0.06 0.25 1.06 -0.75 4.18 4.80 2opaA1 ILE 42 HB 0.04 -0.03 0.12 -0.04 1.89 1.98 2opaA1 ILE 42 HG12 0.02 0.04 -0.05 -0.04 1.49 1.46 2opaA1 ILE 42 HG13 0.02 -0.02 -0.25 -0.04 1.21 0.92 2opaA1 ILE 42 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 2opaA1 ILE 42 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 2opaA1 GLU 43 H 0.03 0.79 0.27 -0.55 8.60 9.15 2opaA1 GLU 43 HA 0.02 0.13 0.92 -0.75 4.29 4.60 2opaA1 GLU 43 HB2 0.01 -0.01 0.00 -0.04 2.09 2.05 2opaA1 GLU 43 HB3 -0.00 0.03 -0.06 -0.04 1.99 1.92 2opaA1 GLU 43 HG2 -0.00 0.03 -0.03 -0.04 2.34 2.29 2opaA1 GLU 43 HG3 0.03 -0.04 -0.39 -0.04 2.34 1.91 2opaA1 GLU 44 H 0.01 0.14 0.11 -0.55 8.60 8.32 2opaA1 GLU 44 HA -0.02 0.40 0.89 -0.75 4.29 4.82 2opaA1 GLU 44 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 2opaA1 GLU 44 HB3 -0.01 -0.03 -0.07 -0.04 1.99 1.84 2opaA1 GLU 44 HG2 -0.01 0.12 -0.15 -0.04 2.34 2.26 2opaA1 GLU 44 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.10 2opaA1 MET 45 H -0.04 0.59 0.31 -0.55 8.47 8.78 2opaA1 MET 45 HA 0.01 0.19 0.89 -0.75 4.52 4.86 2opaA1 MET 45 HB2 -0.13 -0.09 -0.20 -0.04 2.15 1.69 2opaA1 MET 45 HB3 -0.04 0.06 -0.13 -0.04 2.03 1.87 2opaA1 MET 45 HG2 -0.04 0.05 -0.18 -0.04 2.63 2.41 2opaA1 MET 45 HG3 -0.09 0.05 -0.29 -0.04 2.56 2.18 2opaA1 MET 45 HE3 -0.47 0.00 -0.29 -0.04 2.10 1.30 2opaA1 ARG 46 H 0.04 0.22 0.13 -0.55 8.46 8.29 2opaA1 ARG 46 HA -0.03 0.13 0.76 -0.75 4.34 4.44 2opaA1 ARG 46 HB2 -0.27 0.03 0.10 -0.04 1.90 1.73 2opaA1 ARG 46 HB3 -0.20 -0.07 0.05 -0.04 1.80 1.54 2opaA1 ARG 46 HG2 -0.08 0.03 0.00 -0.04 1.67 1.58 2opaA1 ARG 46 HG3 -0.05 0.03 -0.10 -0.04 1.67 1.51 2opaA1 ARG 46 HD2 -0.08 0.04 -0.01 -0.04 3.22 3.13 2opaA1 ARG 46 HD3 -0.15 0.04 -0.00 -0.04 3.22 3.06 2opaA1 LYS 47 H -0.00 0.23 0.17 -0.55 8.42 8.26 2opaA1 LYS 47 HA 0.12 0.12 0.42 -0.75 4.32 4.23 2opaA1 LYS 47 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 2opaA1 LYS 47 HB3 0.04 0.00 -0.13 -0.04 1.79 1.66 2opaA1 LYS 47 HG2 0.07 0.03 0.02 -0.04 1.46 1.53 2opaA1 LYS 47 HG3 0.03 -0.04 0.10 -0.04 1.46 1.50 2opaA1 LYS 47 HD2 0.02 0.04 0.00 -0.04 1.69 1.71 2opaA1 LYS 47 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2opaA1 LYS 47 HE2 0.02 0.01 -0.25 -0.04 2.99 2.73 2opaA1 LYS 47 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.91 2opaA1 ASP 48 H -0.05 0.10 -0.24 -0.55 8.40 7.66 2opaA1 ASP 48 HA 0.04 0.08 0.65 -0.75 4.63 4.64 2opaA1 ASP 48 HB2 0.03 0.07 0.14 -0.04 2.71 2.90 2opaA1 ASP 48 HB3 -0.02 0.03 0.06 -0.04 2.70 2.73 2opaA1 HIS 49 H 0.12 0.43 -0.52 -0.55 8.41 7.90 2opaA1 HIS 49 HA 0.04 0.20 0.79 -0.75 4.63 4.91 2opaA1 HIS 49 HB2 0.04 -0.07 0.09 -0.04 3.26 3.28 2opaA1 HIS 49 HB3 0.04 0.02 0.18 -0.04 3.20 3.40 2opaA1 HIS 49 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 2opaA1 HIS 49 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 2opaA1 TYR 50 H 0.18 0.25 -0.14 -0.55 8.29 8.04 2opaA1 TYR 50 HA 0.04 0.17 0.86 -0.75 4.56 4.88 2opaA1 TYR 50 HB2 0.04 0.03 -0.18 -0.04 3.06 2.91 2opaA1 TYR 50 HB3 0.03 -0.05 0.08 -0.04 2.98 2.99 2opaA1 TYR 50 HD2 0.02 -0.01 0.00 -0.04 7.15 7.12 2opaA1 TYR 50 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 2opaA1 ALA 51 H -0.14 0.27 0.11 -0.55 8.40 8.10 2opaA1 ALA 51 HA -0.26 0.24 0.90 -0.75 4.34 4.47 2opaA1 ALA 51 HB3 -0.07 -0.02 -0.38 -0.04 1.41 0.90 2opaA1 VAL 52 H -0.18 0.69 0.17 -0.55 8.24 8.37 2opaA1 VAL 52 HA -0.13 0.13 0.79 -0.75 4.13 4.18 2opaA1 VAL 52 HB -0.12 0.05 0.05 -0.04 2.12 2.06 2opaA1 VAL 52 HG13 -0.05 0.01 -0.01 -0.04 0.97 0.88 2opaA1 VAL 52 HG23 -0.30 0.00 -0.20 -0.04 0.95 0.41 2opaA1 ALA 53 H -0.05 0.18 0.11 -0.55 8.40 8.10 2opaA1 ALA 53 HA -0.03 0.05 0.33 -0.75 4.34 3.94 2opaA1 ALA 53 HB3 -0.03 0.07 0.03 -0.04 1.41 1.44 2opaA1 GLY 54 H -0.04 0.03 -0.36 -0.55 8.43 7.51 2opaA1 GLY 54 HA2 -0.03 -0.02 0.19 -0.51 4.01 3.65 2opaA1 GLY 54 HA3 -0.02 0.13 0.39 -0.51 4.01 3.99 2opaA1 LYS 55 H -0.06 0.44 -0.49 -0.55 8.42 7.76 2opaA1 LYS 55 HA -0.03 0.16 0.98 -0.75 4.32 4.68 2opaA1 ARG 56 H -0.02 0.17 0.07 -0.55 8.46 8.13 2opaA1 ARG 56 HA -0.06 0.16 0.54 -0.75 4.34 4.22 2opaA1 ARG 56 HB2 0.00 -0.05 0.09 -0.04 1.90 1.90 2opaA1 ARG 56 HB3 0.02 0.03 0.10 -0.04 1.80 1.92 2opaA1 ARG 56 HG2 0.01 -0.02 -0.22 -0.04 1.67 1.40 2opaA1 ARG 56 HG3 0.00 0.00 -0.02 -0.04 1.67 1.61 2opaA1 ARG 56 HD2 0.07 0.15 -0.05 -0.04 3.22 3.34 2opaA1 ARG 56 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 2opaA1 LEU 57 H -0.04 0.71 0.47 -0.55 8.37 8.96 2opaA1 LEU 57 HA -0.02 0.09 0.42 -0.75 4.35 4.08 2opaA1 LEU 57 HB2 0.09 0.08 0.29 -0.04 1.64 2.06 2opaA1 LEU 57 HB3 0.06 -0.04 0.04 -0.04 1.64 1.66 2opaA1 LEU 57 HG 0.03 0.03 0.06 -0.04 1.64 1.71 2opaA1 LEU 57 HD13 -0.22 0.02 -0.05 -0.04 0.93 0.64 2opaA1 LEU 57 HD23 0.29 -0.01 -0.01 -0.04 0.89 1.12 2opaA1 SER 58 H 0.02 0.27 -0.32 -0.55 8.46 7.88 2opaA1 SER 58 HA 0.01 0.10 0.43 -0.75 4.49 4.28 2opaA1 SER 58 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 2opaA1 SER 58 HB3 0.01 -0.21 -0.33 -0.04 3.93 3.36 2opaA1 ASP 59 H -0.00 0.44 -0.52 -0.55 8.40 7.77 2opaA1 ASP 59 HA 0.00 0.14 0.75 -0.75 4.63 4.77 2opaA1 ASP 59 HB2 -0.01 0.10 0.06 -0.04 2.71 2.82 2opaA1 ASP 59 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.79 2opaA1 MET 60 H -0.00 0.35 -0.33 -0.55 8.47 7.94 2opaA1 MET 60 HA -0.01 0.12 0.83 -0.75 4.52 4.71 2opaA1 MET 60 HB2 -0.00 0.11 0.08 -0.04 2.15 2.29 2opaA1 MET 60 HB3 -0.00 -0.06 0.06 -0.04 2.03 1.99 2opaA1 MET 60 HG2 -0.02 -0.03 -0.05 -0.04 2.63 2.50 2opaA1 MET 60 HG3 -0.02 0.03 -0.32 -0.04 2.56 2.20 2opaA1 MET 60 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 2opaA1 GLU 61 H -0.00 0.06 0.04 -0.55 8.60 8.14 2opaA1 GLU 61 HA 0.00 0.13 0.22 -0.75 4.29 3.89