============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 26 1.040 -5.689 3.947 -6.322 -99.200 -91.000 TRP6 26 1.020 -3.436 4.645 -6.301 -99.200 -91.000 TRP 27 1.040 -7.163 -3.458 -1.512 -99.200 -91.000 TRP6 27 1.020 -6.677 -5.706 -0.986 -99.200 -91.000 PHE 37 1.000 -6.806 6.043 0.602 -99.200 -91.000 TYR 42 0.840 2.708 -0.491 -8.457 -99.200 -91.000 TYR 59 0.840 3.919 -5.446 -9.341 -99.200 -91.000 TYR 61 0.840 2.278 4.121 -4.936 -99.200 -91.000 TYR 71 0.840 -3.721 9.581 -8.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmcA9 GLY 1 HA2 -0.01 -0.07 0.20 -0.51 4.01 3.61 2jmcA9 GLY 1 HA3 -0.00 -0.01 0.16 -0.51 4.01 3.65 2jmcA9 ALA 2 H -0.02 0.11 0.05 -0.55 8.40 8.00 2jmcA9 ALA 2 HA -0.00 0.12 0.65 -0.75 4.34 4.36 2jmcA9 ALA 2 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 2jmcA9 MET 3 H 0.00 0.31 0.07 -0.55 8.47 8.30 2jmcA9 MET 3 HA 0.02 0.19 0.49 -0.75 4.52 4.47 2jmcA9 MET 3 HB3 0.01 -0.04 0.15 -0.04 2.03 2.11 2jmcA9 MET 3 HG3 0.02 0.17 0.00 -0.04 2.56 2.71 2jmcA9 MET 3 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 2jmcA9 MET 3 HB2 0.01 0.03 0.12 -0.04 2.15 2.26 2jmcA9 MET 3 HG2 0.02 -0.04 -0.04 -0.04 2.63 2.52 2jmcA9 GLY 4 H 0.02 0.44 0.27 -0.55 8.43 8.62 2jmcA9 GLY 4 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 2jmcA9 GLY 4 HA3 0.02 -0.08 0.32 -0.51 4.01 3.77 2jmcA9 PRO 5 HA 0.02 0.14 0.41 -0.51 4.44 4.49 2jmcA9 PRO 5 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2jmcA9 PRO 5 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2jmcA9 PRO 5 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 2jmcA9 PRO 5 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 2jmcA9 PRO 5 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 2jmcA9 PRO 5 HD2 0.01 0.05 0.23 -0.04 3.68 3.94 2jmcA9 ARG 6 H 0.02 0.07 -0.17 -0.55 8.46 7.83 2jmcA9 ARG 6 HA 0.02 0.15 0.76 -0.75 4.34 4.52 2jmcA9 ARG 6 HB3 0.02 0.10 0.05 -0.04 1.80 1.93 2jmcA9 ARG 6 HG3 0.02 0.01 0.05 -0.04 1.67 1.71 2jmcA9 ARG 6 HD3 0.01 0.00 0.08 -0.04 3.22 3.27 2jmcA9 ARG 6 HB2 0.02 -0.16 0.06 -0.04 1.90 1.78 2jmcA9 ARG 6 HG2 0.02 -0.10 0.18 -0.04 1.67 1.73 2jmcA9 ARG 6 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 2jmcA9 GLU 7 H 0.03 0.24 0.21 -0.55 8.60 8.54 2jmcA9 GLU 7 HA 0.06 -0.05 0.99 -0.75 4.29 4.54 2jmcA9 GLU 7 HB3 0.04 -0.05 0.11 -0.04 1.99 2.05 2jmcA9 GLU 7 HG3 0.04 -0.00 0.04 -0.04 2.34 2.37 2jmcA9 GLU 7 HB2 0.06 0.17 0.07 -0.04 2.09 2.35 2jmcA9 GLU 7 HG2 0.04 -0.10 0.27 -0.04 2.34 2.50 2jmcA9 VAL 8 H 0.10 0.23 0.13 -0.55 8.24 8.14 2jmcA9 VAL 8 HA 0.07 0.08 0.79 -0.75 4.13 4.32 2jmcA9 VAL 8 HB 0.05 -0.19 -0.23 -0.04 2.12 1.71 2jmcA9 VAL 8 HG13 0.11 0.04 -0.31 -0.04 0.97 0.76 2jmcA9 VAL 8 HG23 0.06 0.03 -0.36 -0.04 0.95 0.64 2jmcA9 THR 9 H 0.09 0.22 0.07 -0.55 8.28 8.11 2jmcA9 THR 9 HA 0.22 0.07 0.76 -0.75 4.39 4.70 2jmcA9 THR 9 HB 0.09 0.26 0.07 -0.04 4.32 4.70 2jmcA9 THR 9 HG23 0.08 -0.04 -0.19 -0.04 1.22 1.02 2jmcA9 MET 10 H 0.24 0.09 -0.05 -0.55 8.47 8.21 2jmcA9 MET 10 HA 0.10 0.09 0.62 -0.75 4.52 4.57 2jmcA9 MET 10 HB3 0.10 0.05 -0.03 -0.04 2.03 2.12 2jmcA9 MET 10 HG3 0.11 -0.11 -0.27 -0.04 2.56 2.24 2jmcA9 MET 10 HE3 0.14 0.00 -0.26 -0.04 2.10 1.94 2jmcA9 MET 10 HB2 0.20 -0.02 -0.00 -0.04 2.15 2.28 2jmcA9 MET 10 HG2 0.06 0.04 -0.20 -0.04 2.63 2.49 2jmcA9 LYS 11 H 0.08 0.15 0.13 -0.55 8.42 8.22 2jmcA9 LYS 11 HA 0.10 0.11 0.87 -0.75 4.32 4.64 2jmcA9 LYS 11 HB3 0.05 0.06 -0.17 -0.04 1.79 1.69 2jmcA9 LYS 11 HG3 0.05 -0.01 -0.07 -0.04 1.46 1.38 2jmcA9 LYS 11 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 2jmcA9 LYS 11 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 2jmcA9 LYS 11 HB2 0.06 -0.01 -0.13 -0.04 1.87 1.76 2jmcA9 LYS 11 HG2 0.07 -0.01 0.05 -0.04 1.46 1.53 2jmcA9 LYS 11 HD2 0.04 0.04 -0.12 -0.04 1.69 1.61 2jmcA9 LYS 11 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 2jmcA9 LYS 12 H 0.08 0.06 -0.13 -0.55 8.42 7.87 2jmcA9 LYS 12 HA 0.04 0.35 0.21 -0.75 4.32 4.16 2jmcA9 LYS 12 HB3 0.04 -0.05 0.07 -0.04 1.79 1.81 2jmcA9 LYS 12 HG3 0.03 0.15 0.05 -0.04 1.46 1.65 2jmcA9 LYS 12 HD3 0.13 -0.16 0.14 -0.04 1.68 1.75 2jmcA9 LYS 12 HE3 0.04 -0.04 0.03 -0.04 2.99 2.98 2jmcA9 LYS 12 HB2 0.07 -0.09 0.03 -0.04 1.87 1.83 2jmcA9 LYS 12 HG2 0.03 -0.10 -0.01 -0.04 1.46 1.34 2jmcA9 LYS 12 HD2 0.12 0.10 0.18 -0.04 1.69 2.04 2jmcA9 LYS 12 HE2 0.05 -0.07 0.04 -0.04 2.99 2.97 2jmcA9 GLY 13 H 0.01 0.45 0.38 -0.55 8.43 8.72 2jmcA9 GLY 13 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 2jmcA9 GLY 13 HA3 0.02 0.12 0.77 -0.51 4.01 4.41 2jmcA9 ASP 14 H 0.02 0.07 0.34 -0.55 8.40 8.28 2jmcA9 ASP 14 HA 0.02 0.14 0.80 -0.75 4.63 4.84 2jmcA9 ASP 14 HB3 0.03 -0.09 -0.02 -0.04 2.70 2.58 2jmcA9 ASP 14 HB2 0.03 0.25 -0.15 -0.04 2.71 2.80 2jmcA9 ILE 15 H 0.02 0.21 0.13 -0.55 8.25 8.06 2jmcA9 ILE 15 HA 0.02 0.20 0.87 -0.75 4.18 4.51 2jmcA9 ILE 15 HB 0.01 0.01 0.11 -0.04 1.89 1.98 2jmcA9 ILE 15 HG13 0.01 -0.05 -0.27 -0.04 1.21 0.86 2jmcA9 ILE 15 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 2jmcA9 ILE 15 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 2jmcA9 ILE 15 HG12 0.01 0.01 -0.17 -0.04 1.49 1.30 2jmcA9 LEU 16 H 0.02 0.54 0.15 -0.55 8.37 8.54 2jmcA9 LEU 16 HA 0.01 0.15 1.03 -0.75 4.35 4.79 2jmcA9 LEU 16 HB3 0.02 0.24 -0.07 -0.04 1.64 1.79 2jmcA9 LEU 16 HG 0.03 -0.12 -0.49 -0.04 1.64 1.01 2jmcA9 LEU 16 HD13 0.04 0.03 -0.11 -0.04 0.93 0.85 2jmcA9 LEU 16 HD23 0.05 -0.01 -0.26 -0.04 0.89 0.62 2jmcA9 LEU 16 HB2 0.03 0.01 -0.05 -0.04 1.64 1.59 2jmcA9 THR 17 H -0.01 0.19 0.20 -0.55 8.28 8.11 2jmcA9 THR 17 HA -0.02 0.04 0.44 -0.75 4.39 4.09 2jmcA9 THR 17 HB -0.03 -0.16 0.18 -0.04 4.32 4.27 2jmcA9 THR 17 HG23 -0.04 0.02 -0.13 -0.04 1.22 1.03 2jmcA9 LEU 18 H -0.05 0.61 0.38 -0.55 8.37 8.77 2jmcA9 LEU 18 HA -0.06 0.14 0.43 -0.75 4.35 4.10 2jmcA9 LEU 18 HB3 -0.13 -0.07 0.04 -0.04 1.64 1.44 2jmcA9 LEU 18 HG -0.21 -0.04 -0.10 -0.04 1.64 1.25 2jmcA9 LEU 18 HD13 -0.43 0.01 0.02 -0.04 0.93 0.49 2jmcA9 LEU 18 HD23 -0.36 0.07 -0.14 -0.04 0.89 0.41 2jmcA9 LEU 18 HB2 -0.06 -0.16 -0.50 -0.04 1.64 0.88 2jmcA9 LEU 19 H -0.09 0.51 0.28 -0.55 8.37 8.53 2jmcA9 LEU 19 HA -0.12 -0.04 0.20 -0.75 4.35 3.64 2jmcA9 LEU 19 HB3 -0.17 -0.12 -0.12 -0.04 1.64 1.19 2jmcA9 LEU 19 HG -0.09 -0.01 -0.05 -0.04 1.64 1.44 2jmcA9 LEU 19 HD13 -0.06 0.04 -0.06 -0.04 0.93 0.81 2jmcA9 LEU 19 HD23 -0.10 -0.01 -0.31 -0.04 0.89 0.43 2jmcA9 LEU 19 HB2 -0.13 0.10 -0.82 -0.04 1.64 0.75 2jmcA9 ASN 20 H -0.15 0.04 0.06 -0.55 8.53 7.94 2jmcA9 ASN 20 HA -0.15 0.03 0.40 -0.75 4.76 4.28 2jmcA9 ASN 20 HB3 -0.07 -0.03 0.14 -0.04 2.79 2.78 2jmcA9 ASN 20 HD21 -0.04 0.03 0.03 -0.04 7.03 7.01 2jmcA9 ASN 20 HD22 -0.07 -0.01 0.06 -0.04 7.74 7.69 2jmcA9 ASN 20 HB2 -0.12 -0.00 0.18 -0.04 2.88 2.89 2jmcA9 SER 21 H -0.31 0.17 0.23 -0.55 8.46 8.00 2jmcA9 SER 21 HA -0.31 0.04 0.84 -0.75 4.49 4.30 2jmcA9 SER 21 HB3 -1.40 0.11 0.02 -0.04 3.93 2.62 2jmcA9 SER 21 HB2 -3.01 0.01 0.15 -0.04 3.95 1.05 2jmcA9 THR 22 H -0.06 -0.01 -0.42 -0.55 8.28 7.24 2jmcA9 THR 22 HA 0.03 0.05 0.32 -0.75 4.39 4.04 2jmcA9 THR 22 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 2jmcA9 THR 22 HG23 0.12 0.01 -0.01 -0.04 1.22 1.30 2jmcA9 ASN 23 H 0.23 0.04 -0.18 -0.55 8.53 8.08 2jmcA9 ASN 23 HA 0.20 -0.06 0.45 -0.75 4.76 4.60 2jmcA9 ASN 23 HB3 0.45 -0.20 0.17 -0.04 2.79 3.18 2jmcA9 ASN 23 HD21 -0.09 0.02 0.02 -0.04 7.03 6.94 2jmcA9 ASN 23 HD22 0.25 -0.04 0.04 -0.04 7.74 7.95 2jmcA9 ASN 23 HB2 0.45 0.05 0.22 -0.04 2.88 3.56 2jmcA9 LYS 24 H 0.18 0.12 0.30 -0.55 8.42 8.47 2jmcA9 LYS 24 HA 0.24 0.18 0.45 -0.75 4.32 4.43 2jmcA9 LYS 24 HB3 0.12 0.03 0.21 -0.04 1.79 2.10 2jmcA9 LYS 24 HG3 0.06 0.04 -0.40 -0.04 1.46 1.12 2jmcA9 LYS 24 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 2jmcA9 LYS 24 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.95 2jmcA9 LYS 24 HB2 0.10 0.01 0.14 -0.04 1.87 2.08 2jmcA9 LYS 24 HG2 0.10 -0.08 0.02 -0.04 1.46 1.46 2jmcA9 LYS 24 HD2 0.06 0.01 0.02 -0.04 1.69 1.74 2jmcA9 LYS 24 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2jmcA9 ASP 25 H 0.22 0.02 -0.20 -0.55 8.40 7.90 2jmcA9 ASP 25 HA -0.03 0.19 0.76 -0.75 4.63 4.79 2jmcA9 ASP 25 HB3 0.17 0.03 0.14 -0.04 2.70 3.00 2jmcA9 ASP 25 HB2 0.43 0.04 -0.00 -0.04 2.71 3.14 2jmcA9 TRP 26 H 0.36 0.25 -0.54 -0.55 7.97 7.49 2jmcA9 TRP 26 HA 0.09 -0.00 0.64 -0.75 4.62 4.60 2jmcA9 TRP 26 HB3 0.24 -0.04 -0.19 -0.04 3.23 3.20 2jmcA9 TRP 26 HD1 0.05 -0.25 -0.48 -0.04 7.22 6.50 2jmcA9 TRP 26 HE1 0.12 0.17 -0.06 -0.04 10.20 10.39 2jmcA9 TRP 26 HE3 0.03 -0.13 -0.91 -0.04 7.59 6.54 2jmcA9 TRP 26 HZ2 0.39 0.21 -0.42 -0.04 7.44 7.58 2jmcA9 TRP 26 HZ3 -0.03 0.06 0.02 -0.04 7.13 7.14 2jmcA9 TRP 26 HH2 0.38 0.01 -0.01 -0.04 7.19 7.52 2jmcA9 TRP 26 HB2 0.18 -0.11 -0.05 -0.04 3.23 3.22 2jmcA9 TRP 27 H 0.30 0.56 0.20 -0.55 7.97 8.48 2jmcA9 TRP 27 HA 0.08 0.15 1.00 -0.75 4.62 5.09 2jmcA9 TRP 27 HB3 -0.01 0.05 -0.11 -0.04 3.23 3.12 2jmcA9 TRP 27 HD1 0.07 0.39 -0.30 -0.04 7.22 7.34 2jmcA9 TRP 27 HE1 0.03 0.05 -0.04 -0.04 10.20 10.20 2jmcA9 TRP 27 HE3 -0.02 -0.02 -0.12 -0.04 7.59 7.39 2jmcA9 TRP 27 HZ2 0.00 -0.01 0.00 -0.04 7.44 7.39 2jmcA9 TRP 27 HZ3 -0.02 -0.12 -0.00 -0.04 7.13 6.95 2jmcA9 TRP 27 HH2 -0.01 -0.04 0.03 -0.04 7.19 7.13 2jmcA9 TRP 27 HB2 -0.01 -0.08 0.03 -0.04 3.23 3.13 2jmcA9 LYS 28 H 0.01 0.37 0.10 -0.55 8.42 8.35 2jmcA9 LYS 28 HA -0.20 0.04 0.42 -0.75 4.32 3.83 2jmcA9 LYS 28 HB3 -0.29 -0.16 -0.22 -0.04 1.79 1.08 2jmcA9 LYS 28 HG3 -1.04 -0.04 -0.25 -0.04 1.46 0.09 2jmcA9 LYS 28 HD3 -0.24 -0.11 -0.08 -0.04 1.68 1.20 2jmcA9 LYS 28 HE3 -0.42 0.00 -0.13 -0.04 2.99 2.40 2jmcA9 LYS 28 HB2 -0.65 0.08 0.09 -0.04 1.87 1.35 2jmcA9 LYS 28 HG2 -0.33 -0.01 -0.15 -0.04 1.46 0.93 2jmcA9 LYS 28 HD2 -0.43 0.03 -0.02 -0.04 1.69 1.22 2jmcA9 LYS 28 HE2 -0.18 -0.03 -0.11 -0.04 2.99 2.64 2jmcA9 VAL 29 H -0.08 0.46 0.27 -0.55 8.24 8.34 2jmcA9 VAL 29 HA -0.05 0.13 0.85 -0.75 4.13 4.31 2jmcA9 VAL 29 HB 0.01 0.02 -0.14 -0.04 2.12 1.97 2jmcA9 VAL 29 HG13 0.07 0.06 -0.41 -0.04 0.97 0.65 2jmcA9 VAL 29 HG23 0.02 -0.02 -0.17 -0.04 0.95 0.73 2jmcA9 GLU 30 H -0.03 0.35 0.19 -0.55 8.60 8.56 2jmcA9 GLU 30 HA -0.02 0.15 0.93 -0.75 4.29 4.60 2jmcA9 GLU 30 HB3 -0.03 -0.07 0.12 -0.04 1.99 1.97 2jmcA9 GLU 30 HG3 -0.01 0.27 -0.13 -0.04 2.34 2.43 2jmcA9 GLU 30 HB2 -0.04 -0.01 0.02 -0.04 2.09 2.02 2jmcA9 GLU 30 HG2 -0.01 -0.28 -0.24 -0.04 2.34 1.77 2jmcA9 VAL 31 H 0.01 0.79 -0.01 -0.55 8.24 8.47 2jmcA9 VAL 31 HA 0.02 0.24 0.87 -0.75 4.13 4.51 2jmcA9 VAL 31 HB 0.03 -0.13 0.16 -0.04 2.12 2.14 2jmcA9 VAL 31 HG13 0.03 0.03 0.12 -0.04 0.97 1.11 2jmcA9 VAL 31 HG23 0.04 0.01 -0.31 -0.04 0.95 0.65 2jmcA9 ASN 32 H 0.00 0.16 -0.34 -0.55 8.53 7.80 2jmcA9 ASN 32 HA -0.00 0.02 0.37 -0.75 4.76 4.39 2jmcA9 ASN 32 HB3 0.00 -0.01 0.08 -0.04 2.79 2.83 2jmcA9 ASN 32 HD21 0.02 0.45 -0.34 -0.04 7.03 7.11 2jmcA9 ASN 32 HD22 0.01 0.03 -0.12 -0.04 7.74 7.63 2jmcA9 ASN 32 HB2 0.01 0.15 0.37 -0.04 2.88 3.37 2jmcA9 ASP 33 H 0.01 0.51 -0.51 -0.55 8.40 7.87 2jmcA9 ASP 33 HA 0.00 0.21 0.93 -0.75 4.63 5.02 2jmcA9 ASP 33 HB3 0.01 -0.00 -0.03 -0.04 2.70 2.63 2jmcA9 ASP 33 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 2jmcA9 ARG 34 H 0.01 0.10 0.06 -0.55 8.46 8.09 2jmcA9 ARG 34 HA 0.01 0.18 0.61 -0.75 4.34 4.39 2jmcA9 ARG 34 HB3 0.03 -0.12 -0.23 -0.04 1.80 1.44 2jmcA9 ARG 34 HG3 0.02 -0.13 -0.00 -0.04 1.67 1.51 2jmcA9 ARG 34 HD3 0.04 0.09 0.20 -0.04 3.22 3.50 2jmcA9 ARG 34 HB2 0.03 0.01 -0.09 -0.04 1.90 1.81 2jmcA9 ARG 34 HG2 0.03 -0.05 0.11 -0.04 1.67 1.71 2jmcA9 ARG 34 HD2 0.02 -0.04 0.15 -0.04 3.22 3.31 2jmcA9 GLN 35 H 0.02 0.29 -0.03 -0.55 8.47 8.20 2jmcA9 GLN 35 HA 0.00 0.19 0.49 -0.75 4.36 4.29 2jmcA9 GLN 35 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 2jmcA9 GLN 35 HG3 -0.00 -0.11 -0.46 -0.04 2.39 1.77 2jmcA9 GLN 35 HE21 -0.01 -0.03 -0.15 -0.04 6.97 6.74 2jmcA9 GLN 35 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 2jmcA9 GLN 35 HB2 -0.04 -0.02 -0.05 -0.04 2.15 2.00 2jmcA9 GLN 35 HG2 -0.01 0.23 -0.72 -0.04 2.40 1.86 2jmcA9 GLY 36 H -0.06 0.26 0.14 -0.55 8.43 8.22 2jmcA9 GLY 36 HA2 0.03 -0.03 0.35 -0.51 4.01 3.85 2jmcA9 GLY 36 HA3 0.08 0.16 0.64 -0.51 4.01 4.38 2jmcA9 PHE 37 H 0.29 0.14 0.15 -0.55 8.34 8.38 2jmcA9 PHE 37 HA 0.11 0.01 0.50 -0.75 4.62 4.49 2jmcA9 PHE 37 HB3 -0.01 0.00 -0.08 -0.04 3.06 2.93 2jmcA9 PHE 37 HD2 0.02 0.03 -0.08 -0.04 7.28 7.21 2jmcA9 PHE 37 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.22 2jmcA9 PHE 37 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.19 2jmcA9 PHE 37 HB2 -0.18 0.23 0.20 -0.04 3.15 3.36 2jmcA9 VAL 38 H 0.27 0.25 -0.09 -0.55 8.24 8.11 2jmcA9 VAL 38 HA 0.01 0.23 0.82 -0.75 4.13 4.44 2jmcA9 VAL 38 HB -0.38 0.04 -0.11 -0.04 2.12 1.63 2jmcA9 VAL 38 HG13 -0.44 -0.00 -0.32 -0.04 0.97 0.17 2jmcA9 VAL 38 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 2jmcA9 PRO 39 HA -1.04 0.23 0.57 -0.51 4.44 3.69 2jmcA9 PRO 39 HB3 -1.10 0.11 0.19 -0.04 2.02 1.17 2jmcA9 PRO 39 HG3 -0.75 0.14 0.10 -0.04 2.03 1.47 2jmcA9 PRO 39 HD3 -0.76 0.21 0.17 -0.04 3.65 3.23 2jmcA9 PRO 39 HB2 -0.35 -0.06 0.07 -0.04 2.28 1.91 2jmcA9 PRO 39 HG2 -0.84 -0.06 0.10 -0.04 2.03 1.20 2jmcA9 PRO 39 HD2 -1.21 0.06 0.15 -0.04 3.68 2.64 2jmcA9 ALA 40 H -0.34 0.28 0.09 -0.55 8.40 7.88 2jmcA9 ALA 40 HA -0.23 0.06 0.30 -0.75 4.34 3.71 2jmcA9 ALA 40 HB3 -0.82 0.04 -0.02 -0.04 1.41 0.57 2jmcA9 ALA 41 H -0.19 -0.00 -0.67 -0.55 8.40 6.99 2jmcA9 ALA 41 HA -0.10 0.12 0.45 -0.75 4.34 4.05 2jmcA9 ALA 41 HB3 0.07 0.01 0.01 -0.04 1.41 1.46 2jmcA9 TYR 42 H 0.16 0.59 -0.24 -0.55 8.29 8.24 2jmcA9 TYR 42 HA -0.28 0.09 0.64 -0.75 4.56 4.25 2jmcA9 TYR 42 HB3 0.06 -0.07 -0.09 -0.04 2.98 2.84 2jmcA9 TYR 42 HD2 0.15 -0.13 -0.41 -0.04 7.15 6.73 2jmcA9 TYR 42 HE2 0.08 0.27 -0.14 -0.04 6.85 7.02 2jmcA9 TYR 42 HB2 -0.04 0.16 -0.00 -0.04 3.06 3.13 2jmcA9 VAL 43 H -0.10 0.26 -0.38 -0.55 8.24 7.48 2jmcA9 VAL 43 HA -0.08 0.12 1.02 -0.75 4.13 4.44 2jmcA9 VAL 43 HB 0.07 -0.05 -0.07 -0.04 2.12 2.03 2jmcA9 VAL 43 HG13 0.04 0.01 -0.31 -0.04 0.97 0.67 2jmcA9 VAL 43 HG23 0.05 0.04 -0.17 -0.04 0.95 0.83 2jmcA9 LYS 44 H 0.00 0.42 0.13 -0.55 8.42 8.42 2jmcA9 LYS 44 HA -0.08 0.06 0.59 -0.75 4.32 4.14 2jmcA9 LYS 44 HB3 -0.08 -0.08 -0.12 -0.04 1.79 1.47 2jmcA9 LYS 44 HG3 -0.05 -0.04 -0.00 -0.04 1.46 1.32 2jmcA9 LYS 44 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 2jmcA9 LYS 44 HE3 -0.04 -0.08 -0.09 -0.04 2.99 2.74 2jmcA9 LYS 44 HB2 -0.12 0.16 0.01 -0.04 1.87 1.88 2jmcA9 LYS 44 HG2 -0.01 0.05 -0.07 -0.04 1.46 1.40 2jmcA9 LYS 44 HD2 -0.01 -0.10 -0.29 -0.04 1.69 1.25 2jmcA9 LYS 44 HE2 -0.07 0.03 -0.08 -0.04 2.99 2.83 2jmcA9 LYS 45 H 0.15 0.13 0.16 -0.55 8.42 8.31 2jmcA9 LYS 45 HA 0.15 0.13 0.61 -0.75 4.32 4.46 2jmcA9 LYS 45 HB3 0.12 0.07 0.03 -0.04 1.79 1.96 2jmcA9 LYS 45 HG3 0.35 -0.01 0.08 -0.04 1.46 1.84 2jmcA9 LYS 45 HD3 0.02 -0.02 0.07 -0.04 1.68 1.71 2jmcA9 LYS 45 HE3 0.36 -0.01 0.04 -0.04 2.99 3.34 2jmcA9 LYS 45 HB2 0.25 -0.03 0.19 -0.04 1.87 2.25 2jmcA9 LYS 45 HG2 0.10 0.11 0.20 -0.04 1.46 1.82 2jmcA9 LYS 45 HD2 0.10 0.00 0.05 -0.04 1.69 1.81 2jmcA9 LYS 45 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 2jmcA9 LEU 46 H 0.05 0.24 0.26 -0.55 8.37 8.37 2jmcA9 LEU 46 HA 0.02 0.26 0.88 -0.75 4.35 4.76 2jmcA9 LEU 46 HB3 0.01 -0.06 0.09 -0.04 1.64 1.65 2jmcA9 LEU 46 HG 0.03 -0.03 -0.07 -0.04 1.64 1.52 2jmcA9 LEU 46 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2jmcA9 LEU 46 HD23 0.00 0.04 -0.03 -0.04 0.89 0.86 2jmcA9 LEU 46 HB2 0.02 -0.05 -0.07 -0.04 1.64 1.49 2jmcA9 ASP 47 H 0.01 0.19 0.08 -0.55 8.40 8.13 2jmcA9 ASP 47 HA 0.01 0.16 0.92 -0.75 4.63 4.96 2jmcA9 ASP 47 HB3 0.01 0.04 0.03 -0.04 2.70 2.73 2jmcA9 ASP 47 HB2 0.01 -0.00 0.13 -0.04 2.71 2.80 2jmcA9 SER 48 H 0.01 0.21 0.05 -0.55 8.46 8.18 2jmcA9 SER 48 HA 0.00 0.18 0.64 -0.75 4.49 4.56 2jmcA9 SER 48 HB3 -0.00 0.07 0.03 -0.04 3.93 4.00 2jmcA9 SER 48 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 2jmcA9 GLY 49 H -0.00 0.08 0.02 -0.55 8.43 7.98 2jmcA9 GLY 49 HA2 0.00 0.09 0.29 -0.51 4.01 3.88 2jmcA9 GLY 49 HA3 -0.00 0.24 0.83 -0.51 4.01 4.57 2jmcA9 THR 50 H -0.00 0.16 -0.04 -0.55 8.28 7.84 2jmcA9 THR 50 HA -0.00 0.13 0.41 -0.75 4.39 4.17 2jmcA9 THR 50 HB -0.00 0.04 0.09 -0.04 4.32 4.40 2jmcA9 THR 50 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 2jmcA9 GLY 51 H -0.01 -0.19 -0.06 -0.55 8.43 7.62 2jmcA9 GLY 51 HA2 -0.01 0.07 0.20 -0.51 4.01 3.76 2jmcA9 GLY 51 HA3 -0.01 0.23 0.75 -0.51 4.01 4.47 2jmcA9 LYS 52 H -0.01 -0.17 0.14 -0.55 8.42 7.82 2jmcA9 LYS 52 HA -0.02 0.20 0.65 -0.75 4.32 4.39 2jmcA9 LYS 52 HB3 -0.01 0.05 -0.02 -0.04 1.79 1.76 2jmcA9 LYS 52 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 2jmcA9 LYS 52 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2jmcA9 LYS 52 HE3 -0.01 -0.02 -0.16 -0.04 2.99 2.76 2jmcA9 LYS 52 HB2 -0.01 -0.06 0.05 -0.04 1.87 1.81 2jmcA9 LYS 52 HG2 -0.01 -0.10 -0.08 -0.04 1.46 1.23 2jmcA9 LYS 52 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.64 2jmcA9 LYS 52 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2jmcA9 GLU 53 H -0.03 0.16 0.09 -0.55 8.60 8.27 2jmcA9 GLU 53 HA -0.04 0.23 0.93 -0.75 4.29 4.65 2jmcA9 GLU 53 HB3 -0.11 0.13 0.13 -0.04 1.99 2.10 2jmcA9 GLU 53 HG3 -0.05 -0.01 -0.25 -0.04 2.34 1.99 2jmcA9 GLU 53 HB2 -0.07 -0.05 0.25 -0.04 2.09 2.17 2jmcA9 GLU 53 HG2 -0.08 0.05 -0.01 -0.04 2.34 2.26 2jmcA9 LEU 54 H -0.01 0.28 0.04 -0.55 8.37 8.13 2jmcA9 LEU 54 HA -0.01 0.12 0.91 -0.75 4.35 4.62 2jmcA9 LEU 54 HB3 -0.00 0.03 -0.13 -0.04 1.64 1.49 2jmcA9 LEU 54 HG -0.01 -0.12 -0.31 -0.04 1.64 1.17 2jmcA9 LEU 54 HD13 0.01 0.03 -0.15 -0.04 0.93 0.77 2jmcA9 LEU 54 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 2jmcA9 LEU 54 HB2 0.01 0.03 -0.14 -0.04 1.64 1.50 2jmcA9 VAL 55 H 0.02 0.30 0.05 -0.55 8.24 8.07 2jmcA9 VAL 55 HA 0.08 0.11 0.70 -0.75 4.13 4.26 2jmcA9 VAL 55 HB 0.15 0.02 -0.16 -0.04 2.12 2.08 2jmcA9 VAL 55 HG13 0.29 0.04 -0.21 -0.04 0.97 1.05 2jmcA9 VAL 55 HG23 0.08 0.03 -0.13 -0.04 0.95 0.89 2jmcA9 LEU 56 H 0.03 0.33 0.16 -0.55 8.37 8.35 2jmcA9 LEU 56 HA 0.01 0.26 0.72 -0.75 4.35 4.59 2jmcA9 LEU 56 HB3 -0.01 0.07 0.05 -0.04 1.64 1.71 2jmcA9 LEU 56 HG -0.00 -0.08 0.15 -0.04 1.64 1.67 2jmcA9 LEU 56 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 2jmcA9 LEU 56 HD23 -0.03 0.04 -0.26 -0.04 0.89 0.60 2jmcA9 LEU 56 HB2 0.00 -0.08 0.06 -0.04 1.64 1.59 2jmcA9 ALA 57 H 0.01 0.37 0.39 -0.55 8.40 8.62 2jmcA9 ALA 57 HA -0.01 0.18 0.86 -0.75 4.34 4.62 2jmcA9 ALA 57 HB3 0.05 0.08 0.02 -0.04 1.41 1.52 2jmcA9 LEU 58 H -0.18 0.54 0.29 -0.55 8.37 8.47 2jmcA9 LEU 58 HA -0.15 -0.01 0.49 -0.75 4.35 3.92 2jmcA9 LEU 58 HB3 -0.42 -0.06 0.01 -0.04 1.64 1.12 2jmcA9 LEU 58 HG -0.31 0.03 -0.52 -0.04 1.64 0.81 2jmcA9 LEU 58 HD13 -0.30 0.05 -0.21 -0.04 0.93 0.43 2jmcA9 LEU 58 HD23 -0.13 -0.02 -0.23 -0.04 0.89 0.47 2jmcA9 LEU 58 HB2 -1.33 0.07 -0.08 -0.04 1.64 0.26 2jmcA9 TYR 59 H -0.19 0.45 0.07 -0.55 8.29 8.08 2jmcA9 TYR 59 HA -0.05 0.19 0.87 -0.75 4.56 4.80 2jmcA9 TYR 59 HB3 -0.31 -0.03 0.14 -0.04 2.98 2.73 2jmcA9 TYR 59 HD2 -0.72 0.10 -0.21 -0.04 7.15 6.28 2jmcA9 TYR 59 HE2 -0.18 0.02 -0.05 -0.04 6.85 6.60 2jmcA9 TYR 59 HB2 -0.53 0.01 -0.06 -0.04 3.06 2.44 2jmcA9 ASP 60 H 0.19 0.16 0.12 -0.55 8.40 8.33 2jmcA9 ASP 60 HA 0.20 0.32 0.86 -0.75 4.63 5.25 2jmcA9 ASP 60 HB3 0.10 -0.12 0.11 -0.04 2.70 2.75 2jmcA9 ASP 60 HB2 0.11 0.09 0.04 -0.04 2.71 2.91 2jmcA9 TYR 61 H 0.28 0.64 0.29 -0.55 8.29 8.96 2jmcA9 TYR 61 HA 0.11 0.23 0.91 -0.75 4.56 5.05 2jmcA9 TYR 61 HB3 0.07 -0.15 0.00 -0.04 2.98 2.86 2jmcA9 TYR 61 HD2 -0.35 0.00 -0.15 -0.04 7.15 6.61 2jmcA9 TYR 61 HE2 0.08 -0.01 -0.17 -0.04 6.85 6.71 2jmcA9 TYR 61 HB2 0.01 0.04 -0.14 -0.04 3.06 2.93 2jmcA9 GLN 62 H -1.31 0.24 0.11 -0.55 8.47 6.96 2jmcA9 GLN 62 HA 0.09 0.06 0.75 -0.75 4.36 4.50 2jmcA9 GLN 62 HB3 -0.18 -0.01 -0.01 -0.04 2.02 1.78 2jmcA9 GLN 62 HG3 -0.05 -0.03 -0.43 -0.04 2.39 1.84 2jmcA9 GLN 62 HE21 0.03 -0.00 -0.11 -0.04 6.97 6.84 2jmcA9 GLN 62 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.55 2jmcA9 GLN 62 HB2 -0.03 0.08 -0.11 -0.04 2.15 2.05 2jmcA9 GLN 62 HG2 -0.04 -0.01 -0.12 -0.04 2.40 2.19 2jmcA9 GLU 63 H 0.19 0.36 -0.01 -0.55 8.60 8.60 2jmcA9 GLU 63 HA 0.23 0.18 0.96 -0.75 4.29 4.91 2jmcA9 GLU 63 HB3 0.20 -0.28 0.06 -0.04 1.99 1.93 2jmcA9 GLU 63 HG3 0.21 -0.21 -0.08 -0.04 2.34 2.21 2jmcA9 GLU 63 HB2 0.44 0.12 -0.02 -0.04 2.09 2.58 2jmcA9 GLU 63 HG2 0.44 0.20 -0.05 -0.04 2.34 2.90 2jmcA9 SER 64 H 0.10 0.25 0.02 -0.55 8.46 8.28 2jmcA9 SER 64 HA 0.06 0.12 0.87 -0.75 4.49 4.78 2jmcA9 SER 64 HB3 0.04 0.03 0.18 -0.04 3.93 4.14 2jmcA9 SER 64 HB2 0.04 -0.02 -0.04 -0.04 3.95 3.88 2jmcA9 GLY 65 H 0.06 0.16 -0.10 -0.55 8.43 8.00 2jmcA9 GLY 65 HA2 0.04 -0.03 0.32 -0.51 4.01 3.83 2jmcA9 GLY 65 HA3 0.04 0.03 0.84 -0.51 4.01 4.41 2jmcA9 ASP 66 H 0.05 0.27 0.20 -0.55 8.40 8.38 2jmcA9 ASP 66 HA 0.11 -0.14 0.49 -0.75 4.63 4.34 2jmcA9 ASP 66 HB3 0.05 -0.02 0.14 -0.04 2.70 2.83 2jmcA9 ASP 66 HB2 0.04 0.05 -0.15 -0.04 2.71 2.61 2jmcA9 ASN 67 H 0.12 0.03 0.32 -0.55 8.53 8.45 2jmcA9 ASN 67 HA -0.03 0.15 1.01 -0.75 4.76 5.14 2jmcA9 ASN 67 HB3 -0.13 -0.02 0.02 -0.04 2.79 2.62 2jmcA9 ASN 67 HD21 -0.04 0.18 0.20 -0.04 7.03 7.33 2jmcA9 ASN 67 HD22 -0.06 -0.12 0.15 -0.04 7.74 7.66 2jmcA9 ASN 67 HB2 -0.01 0.30 0.09 -0.04 2.88 3.21 2jmcA9 ALA 68 H -0.24 0.13 0.17 -0.55 8.40 7.91 2jmcA9 ALA 68 HA -1.25 0.10 0.51 -0.75 4.34 2.95 2jmcA9 ALA 68 HB3 -0.38 0.01 0.04 -0.04 1.41 1.04 2jmcA9 PRO 69 HA -1.39 0.10 0.38 -0.51 4.44 3.03 2jmcA9 PRO 69 HB3 -1.61 0.05 -0.00 -0.04 2.02 0.41 2jmcA9 PRO 69 HG3 -0.15 0.01 0.05 -0.04 2.03 1.91 2jmcA9 PRO 69 HD3 -1.93 0.15 0.20 -0.04 3.65 2.03 2jmcA9 PRO 69 HB2 -0.67 0.07 0.09 -0.04 2.28 1.73 2jmcA9 PRO 69 HG2 -0.34 0.01 0.09 -0.04 2.03 1.75 2jmcA9 PRO 69 HD2 -1.07 0.05 0.16 -0.04 3.68 2.77 2jmcA9 SER 70 H -0.86 0.45 0.30 -0.55 8.46 7.81 2jmcA9 SER 70 HA -0.25 0.11 0.58 -0.75 4.49 4.18 2jmcA9 SER 70 HB3 -0.16 -0.01 0.08 -0.04 3.93 3.80 2jmcA9 SER 70 HB2 -0.36 0.07 0.11 -0.04 3.95 3.72 2jmcA9 TYR 71 H -0.78 0.06 -0.23 -0.55 8.29 6.78 2jmcA9 TYR 71 HA 0.03 0.17 0.81 -0.75 4.56 4.82 2jmcA9 TYR 71 HB3 -0.00 0.01 -0.07 -0.04 2.98 2.89 2jmcA9 TYR 71 HD2 0.12 0.08 -0.32 -0.04 7.15 6.98 2jmcA9 TYR 71 HE2 -0.23 0.00 -0.06 -0.04 6.85 6.52 2jmcA9 TYR 71 HB2 0.08 0.01 0.09 -0.04 3.06 3.21 2jmcA9 SER 72 H 0.30 0.07 0.10 -0.55 8.46 8.38 2jmcA9 SER 72 HA 0.40 0.10 0.48 -0.75 4.49 4.71 2jmcA9 SER 72 HB3 0.16 -0.08 0.12 -0.04 3.93 4.08 2jmcA9 SER 72 HB2 0.15 0.01 0.10 -0.04 3.95 4.17 2jmcA9 PRO 73 HA -0.09 0.07 0.45 -0.51 4.44 4.36 2jmcA9 PRO 73 HB3 -1.11 0.07 0.21 -0.04 2.02 1.14 2jmcA9 PRO 73 HG3 -0.22 0.03 0.16 -0.04 2.03 1.96 2jmcA9 PRO 73 HD3 0.20 0.15 0.24 -0.04 3.65 4.20 2jmcA9 PRO 73 HB2 -0.34 0.06 0.03 -0.04 2.28 1.99 2jmcA9 PRO 73 HG2 -0.07 0.01 0.09 -0.04 2.03 2.02 2jmcA9 PRO 73 HD2 0.12 0.02 0.23 -0.04 3.68 4.01 2jmcA9 PRO 74 HA 0.06 0.09 0.43 -0.51 4.44 4.50 2jmcA9 PRO 74 HB3 0.05 0.00 0.11 -0.04 2.02 2.13 2jmcA9 PRO 74 HG3 0.13 0.02 0.08 -0.04 2.03 2.22 2jmcA9 PRO 74 HD3 0.31 0.17 0.20 -0.04 3.65 4.30 2jmcA9 PRO 74 HB2 0.11 0.11 -0.05 -0.04 2.28 2.41 2jmcA9 PRO 74 HG2 -0.33 -0.01 0.03 -0.04 2.03 1.68 2jmcA9 PRO 74 HD2 -0.46 -0.01 0.24 -0.04 3.68 3.41 2jmcA9 PRO 75 HA 0.05 0.08 0.45 -0.51 4.44 4.51 2jmcA9 PRO 75 HB3 0.01 -0.02 0.11 -0.04 2.02 2.09 2jmcA9 PRO 75 HG3 0.01 -0.00 0.09 -0.04 2.03 2.09 2jmcA9 PRO 75 HD3 0.04 0.14 0.20 -0.04 3.65 3.98 2jmcA9 PRO 75 HB2 -0.01 0.09 0.03 -0.04 2.28 2.34 2jmcA9 PRO 75 HG2 0.02 0.02 0.13 -0.04 2.03 2.16 2jmcA9 PRO 75 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 2jmcA9 PRO 76 HA -0.64 0.09 0.34 -0.51 4.44 3.71 2jmcA9 PRO 76 HB3 -0.40 0.05 -0.00 -0.04 2.02 1.63 2jmcA9 PRO 76 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 2jmcA9 PRO 76 HD3 0.07 0.24 0.20 -0.04 3.65 4.12 2jmcA9 PRO 76 HB2 -0.99 -0.01 -0.02 -0.04 2.28 1.22 2jmcA9 PRO 76 HG2 -0.16 -0.02 -0.01 -0.04 2.03 1.80 2jmcA9 PRO 76 HD2 -0.03 0.03 0.20 -0.04 3.68 3.85 2jmcA9 PRO 77 HA -0.21 0.13 0.25 -0.51 4.44 4.10 2jmcA9 PRO 77 HB3 -0.20 0.02 0.09 -0.04 2.02 1.89 2jmcA9 PRO 77 HG3 -0.36 -0.02 0.11 -0.04 2.03 1.72 2jmcA9 PRO 77 HD3 -0.77 0.12 0.15 -0.04 3.65 3.11 2jmcA9 PRO 77 HB2 -0.22 0.02 0.09 -0.04 2.28 2.13 2jmcA9 PRO 77 HG2 -0.79 0.06 0.06 -0.04 2.03 1.32 2jmcA9 PRO 77 HD2 -2.41 0.13 0.13 -0.04 3.68 1.48