============================================================================= 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 -5.677 4.021 -6.295 -99.200 -91.000 TRP6 26 1.020 -3.434 4.752 -6.341 -99.200 -91.000 TRP 27 1.040 -7.209 -3.299 -1.284 -99.200 -91.000 TRP6 27 1.020 -6.770 -5.566 -0.802 -99.200 -91.000 PHE 37 1.000 -6.959 6.072 0.579 -99.200 -91.000 TYR 42 0.840 2.773 -0.538 -8.546 -99.200 -91.000 TYR 59 0.840 3.659 -5.630 -9.277 -99.200 -91.000 TYR 61 0.840 2.441 3.982 -5.003 -99.200 -91.000 TYR 71 0.840 -3.724 9.630 -8.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmcA16 GLY 1 HA2 0.00 -0.06 0.12 -0.51 4.01 3.56 2jmcA16 GLY 1 HA3 0.01 -0.14 0.20 -0.51 4.01 3.57 2jmcA16 ALA 2 H 0.01 0.01 0.02 -0.55 8.40 7.89 2jmcA16 ALA 2 HA 0.00 0.00 0.28 -0.75 4.34 3.87 2jmcA16 ALA 2 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 2jmcA16 MET 3 H 0.01 0.12 0.16 -0.55 8.47 8.22 2jmcA16 MET 3 HA 0.01 0.24 0.87 -0.75 4.52 4.88 2jmcA16 MET 3 HB3 0.01 -0.04 -0.05 -0.04 2.03 1.91 2jmcA16 MET 3 HG3 0.01 0.16 -0.09 -0.04 2.56 2.60 2jmcA16 MET 3 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.03 2jmcA16 MET 3 HB2 0.01 -0.03 0.02 -0.04 2.15 2.11 2jmcA16 MET 3 HG2 0.01 -0.02 0.08 -0.04 2.63 2.66 2jmcA16 GLY 4 H 0.01 0.14 0.04 -0.55 8.43 8.08 2jmcA16 GLY 4 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 2jmcA16 GLY 4 HA3 0.02 0.20 0.80 -0.51 4.01 4.52 2jmcA16 PRO 5 HA 0.01 0.12 0.44 -0.51 4.44 4.49 2jmcA16 PRO 5 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 2jmcA16 PRO 5 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 2jmcA16 PRO 5 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 2jmcA16 PRO 5 HB2 0.00 0.04 0.00 -0.04 2.28 2.29 2jmcA16 PRO 5 HG2 0.01 0.02 0.09 -0.04 2.03 2.10 2jmcA16 PRO 5 HD2 0.01 0.14 0.20 -0.04 3.68 3.99 2jmcA16 ARG 6 H 0.01 0.14 -0.22 -0.55 8.46 7.83 2jmcA16 ARG 6 HA 0.01 0.20 0.93 -0.75 4.34 4.73 2jmcA16 ARG 6 HB3 0.00 -0.02 0.12 -0.04 1.80 1.86 2jmcA16 ARG 6 HG3 0.00 -0.09 -0.15 -0.04 1.67 1.39 2jmcA16 ARG 6 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.22 2jmcA16 ARG 6 HB2 0.01 -0.09 0.26 -0.04 1.90 2.03 2jmcA16 ARG 6 HG2 0.00 0.13 -0.17 -0.04 1.67 1.59 2jmcA16 ARG 6 HD2 -0.00 -0.06 0.05 -0.04 3.22 3.17 2jmcA16 GLU 7 H 0.02 0.28 -0.01 -0.55 8.60 8.35 2jmcA16 GLU 7 HA 0.05 -0.00 0.89 -0.75 4.29 4.47 2jmcA16 GLU 7 HB3 0.05 0.16 -0.03 -0.04 1.99 2.13 2jmcA16 GLU 7 HG3 0.02 0.15 -0.43 -0.04 2.34 2.04 2jmcA16 GLU 7 HB2 0.03 -0.01 -0.01 -0.04 2.09 2.06 2jmcA16 GLU 7 HG2 0.03 -0.12 -0.25 -0.04 2.34 1.97 2jmcA16 VAL 8 H 0.08 0.18 -0.07 -0.55 8.24 7.88 2jmcA16 VAL 8 HA 0.06 0.12 0.79 -0.75 4.13 4.34 2jmcA16 VAL 8 HB 0.03 -0.12 -0.27 -0.04 2.12 1.73 2jmcA16 VAL 8 HG13 0.10 -0.01 -0.32 -0.04 0.97 0.70 2jmcA16 VAL 8 HG23 0.03 0.10 -0.21 -0.04 0.95 0.83 2jmcA16 THR 9 H 0.08 0.21 0.09 -0.55 8.28 8.11 2jmcA16 THR 9 HA 0.22 0.13 0.77 -0.75 4.39 4.75 2jmcA16 THR 9 HB 0.10 0.22 0.07 -0.04 4.32 4.66 2jmcA16 THR 9 HG23 0.07 -0.01 -0.23 -0.04 1.22 1.01 2jmcA16 MET 10 H 0.22 0.27 0.03 -0.55 8.47 8.44 2jmcA16 MET 10 HA 0.08 0.15 0.86 -0.75 4.52 4.86 2jmcA16 MET 10 HB3 0.08 0.05 -0.08 -0.04 2.03 2.04 2jmcA16 MET 10 HG3 0.02 0.05 -0.20 -0.04 2.56 2.39 2jmcA16 MET 10 HE3 0.09 0.03 -0.64 -0.04 2.10 1.53 2jmcA16 MET 10 HB2 0.16 0.10 0.08 -0.04 2.15 2.45 2jmcA16 MET 10 HG2 0.14 -0.10 -0.20 -0.04 2.63 2.44 2jmcA16 LYS 11 H 0.07 0.18 0.02 -0.55 8.42 8.13 2jmcA16 LYS 11 HA 0.08 0.06 0.68 -0.75 4.32 4.38 2jmcA16 LYS 11 HB3 0.04 0.05 -0.07 -0.04 1.79 1.77 2jmcA16 LYS 11 HG3 0.05 -0.03 -0.02 -0.04 1.46 1.42 2jmcA16 LYS 11 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2jmcA16 LYS 11 HE3 0.03 0.08 -0.06 -0.04 2.99 3.00 2jmcA16 LYS 11 HB2 0.05 -0.03 -0.01 -0.04 1.87 1.84 2jmcA16 LYS 11 HG2 0.04 0.11 -0.10 -0.04 1.46 1.47 2jmcA16 LYS 11 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2jmcA16 LYS 11 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2jmcA16 LYS 12 H 0.08 0.07 -0.03 -0.55 8.42 7.98 2jmcA16 LYS 12 HA 0.05 0.18 0.06 -0.75 4.32 3.85 2jmcA16 LYS 12 HB3 0.05 -0.05 0.05 -0.04 1.79 1.80 2jmcA16 LYS 12 HG3 0.05 0.22 -0.07 -0.04 1.46 1.62 2jmcA16 LYS 12 HD3 0.06 -0.13 0.05 -0.04 1.68 1.62 2jmcA16 LYS 12 HE3 0.11 -0.01 0.11 -0.04 2.99 3.16 2jmcA16 LYS 12 HB2 0.07 -0.09 -0.01 -0.04 1.87 1.81 2jmcA16 LYS 12 HG2 0.04 -0.09 -0.05 -0.04 1.46 1.32 2jmcA16 LYS 12 HD2 0.14 0.02 0.22 -0.04 1.69 2.02 2jmcA16 LYS 12 HE2 0.06 -0.02 0.08 -0.04 2.99 3.07 2jmcA16 GLY 13 H 0.02 0.54 0.35 -0.55 8.43 8.78 2jmcA16 GLY 13 HA2 0.01 -0.05 0.38 -0.51 4.01 3.84 2jmcA16 GLY 13 HA3 0.02 0.10 0.77 -0.51 4.01 4.40 2jmcA16 ASP 14 H 0.02 0.06 0.31 -0.55 8.40 8.25 2jmcA16 ASP 14 HA 0.02 0.11 0.70 -0.75 4.63 4.70 2jmcA16 ASP 14 HB3 0.03 -0.08 -0.06 -0.04 2.70 2.56 2jmcA16 ASP 14 HB2 0.03 0.24 -0.26 -0.04 2.71 2.68 2jmcA16 ILE 15 H 0.02 0.20 0.13 -0.55 8.25 8.05 2jmcA16 ILE 15 HA 0.02 0.18 0.83 -0.75 4.18 4.46 2jmcA16 ILE 15 HB 0.01 0.02 0.12 -0.04 1.89 2.00 2jmcA16 ILE 15 HG13 0.01 -0.08 -0.26 -0.04 1.21 0.85 2jmcA16 ILE 15 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.68 2jmcA16 ILE 15 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 2jmcA16 ILE 15 HG12 0.01 -0.01 -0.14 -0.04 1.49 1.31 2jmcA16 LEU 16 H 0.03 0.69 0.21 -0.55 8.37 8.75 2jmcA16 LEU 16 HA 0.01 0.17 1.01 -0.75 4.35 4.79 2jmcA16 LEU 16 HB3 0.02 0.29 0.03 -0.04 1.64 1.95 2jmcA16 LEU 16 HG 0.03 -0.14 -0.38 -0.04 1.64 1.10 2jmcA16 LEU 16 HD13 0.04 0.02 -0.12 -0.04 0.93 0.83 2jmcA16 LEU 16 HD23 0.04 -0.03 -0.14 -0.04 0.89 0.71 2jmcA16 LEU 16 HB2 0.03 -0.01 -0.01 -0.04 1.64 1.60 2jmcA16 THR 17 H -0.00 0.23 0.14 -0.55 8.28 8.09 2jmcA16 THR 17 HA -0.02 0.03 0.41 -0.75 4.39 4.06 2jmcA16 THR 17 HB -0.03 -0.20 0.12 -0.04 4.32 4.17 2jmcA16 THR 17 HG23 -0.04 0.03 -0.12 -0.04 1.22 1.04 2jmcA16 LEU 18 H -0.04 0.61 0.38 -0.55 8.37 8.76 2jmcA16 LEU 18 HA -0.06 0.16 0.43 -0.75 4.35 4.12 2jmcA16 LEU 18 HB3 -0.13 -0.08 0.03 -0.04 1.64 1.42 2jmcA16 LEU 18 HG -0.24 -0.04 -0.08 -0.04 1.64 1.24 2jmcA16 LEU 18 HD13 -0.46 0.03 0.04 -0.04 0.93 0.49 2jmcA16 LEU 18 HD23 -0.38 0.05 -0.14 -0.04 0.89 0.38 2jmcA16 LEU 18 HB2 -0.07 -0.17 -0.66 -0.04 1.64 0.70 2jmcA16 LEU 19 H -0.07 0.54 0.01 -0.55 8.37 8.30 2jmcA16 LEU 19 HA -0.09 -0.05 0.17 -0.75 4.35 3.63 2jmcA16 LEU 19 HB3 -0.12 -0.12 -0.12 -0.04 1.64 1.24 2jmcA16 LEU 19 HG -0.08 -0.01 -0.07 -0.04 1.64 1.45 2jmcA16 LEU 19 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.79 2jmcA16 LEU 19 HD23 -0.08 -0.01 -0.32 -0.04 0.89 0.44 2jmcA16 LEU 19 HB2 -0.08 0.11 -0.85 -0.04 1.64 0.78 2jmcA16 ASN 20 H -0.10 0.04 0.05 -0.55 8.53 7.98 2jmcA16 ASN 20 HA -0.10 0.03 0.39 -0.75 4.76 4.33 2jmcA16 ASN 20 HB3 0.03 -0.03 0.16 -0.04 2.79 2.91 2jmcA16 ASN 20 HD21 -0.02 0.03 0.02 -0.04 7.03 7.03 2jmcA16 ASN 20 HD22 -0.04 -0.00 0.05 -0.04 7.74 7.71 2jmcA16 ASN 20 HB2 -0.07 -0.00 0.17 -0.04 2.88 2.94 2jmcA16 SER 21 H -0.28 0.18 0.24 -0.55 8.46 8.06 2jmcA16 SER 21 HA -0.19 -0.01 0.84 -0.75 4.49 4.38 2jmcA16 SER 21 HB3 -2.60 -0.00 0.16 -0.04 3.93 1.45 2jmcA16 SER 21 HB2 -1.04 0.01 0.12 -0.04 3.95 3.01 2jmcA16 THR 22 H 0.02 0.02 -0.53 -0.55 8.28 7.24 2jmcA16 THR 22 HA 0.05 0.05 0.33 -0.75 4.39 4.07 2jmcA16 THR 22 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 2jmcA16 THR 22 HG23 0.14 0.01 0.01 -0.04 1.22 1.34 2jmcA16 ASN 23 H 0.22 0.05 -0.10 -0.55 8.53 8.16 2jmcA16 ASN 23 HA 0.13 -0.05 0.44 -0.75 4.76 4.52 2jmcA16 ASN 23 HB3 0.33 -0.14 0.16 -0.04 2.79 3.10 2jmcA16 ASN 23 HD21 -0.29 0.04 0.02 -0.04 7.03 6.75 2jmcA16 ASN 23 HD22 -0.23 -0.05 0.04 -0.04 7.74 7.45 2jmcA16 ASN 23 HB2 0.22 0.03 0.21 -0.04 2.88 3.30 2jmcA16 LYS 24 H 0.15 0.12 0.29 -0.55 8.42 8.43 2jmcA16 LYS 24 HA 0.21 0.17 0.41 -0.75 4.32 4.36 2jmcA16 LYS 24 HB3 0.10 0.04 0.20 -0.04 1.79 2.09 2jmcA16 LYS 24 HG3 0.03 0.03 -0.24 -0.04 1.46 1.24 2jmcA16 LYS 24 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 2jmcA16 LYS 24 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2jmcA16 LYS 24 HB2 0.07 0.01 0.13 -0.04 1.87 2.03 2jmcA16 LYS 24 HG2 0.08 -0.14 0.04 -0.04 1.46 1.40 2jmcA16 LYS 24 HD2 0.05 0.01 0.05 -0.04 1.69 1.76 2jmcA16 LYS 24 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2jmcA16 ASP 25 H 0.17 0.03 -0.23 -0.55 8.40 7.82 2jmcA16 ASP 25 HA -0.08 0.17 0.72 -0.75 4.63 4.69 2jmcA16 ASP 25 HB3 0.11 0.03 0.15 -0.04 2.70 2.95 2jmcA16 ASP 25 HB2 0.39 0.04 0.00 -0.04 2.71 3.10 2jmcA16 TRP 26 H 0.29 0.30 -0.63 -0.55 7.97 7.39 2jmcA16 TRP 26 HA 0.07 0.06 0.63 -0.75 4.62 4.63 2jmcA16 TRP 26 HB3 0.16 -0.07 -0.21 -0.04 3.23 3.07 2jmcA16 TRP 26 HD1 -0.01 -0.25 -0.47 -0.04 7.22 6.45 2jmcA16 TRP 26 HE1 0.09 0.15 -0.04 -0.04 10.20 10.36 2jmcA16 TRP 26 HE3 0.04 -0.13 -0.95 -0.04 7.59 6.50 2jmcA16 TRP 26 HZ2 0.40 0.20 -0.44 -0.04 7.44 7.57 2jmcA16 TRP 26 HZ3 0.10 0.03 0.04 -0.04 7.13 7.26 2jmcA16 TRP 26 HH2 0.38 0.00 0.00 -0.04 7.19 7.53 2jmcA16 TRP 26 HB2 0.01 -0.12 -0.05 -0.04 3.23 3.04 2jmcA16 TRP 27 H 0.30 0.51 0.20 -0.55 7.97 8.43 2jmcA16 TRP 27 HA 0.15 0.13 0.96 -0.75 4.62 5.10 2jmcA16 TRP 27 HB3 0.02 0.06 -0.14 -0.04 3.23 3.13 2jmcA16 TRP 27 HD1 0.09 0.35 -0.33 -0.04 7.22 7.28 2jmcA16 TRP 27 HE1 0.03 0.05 -0.05 -0.04 10.20 10.20 2jmcA16 TRP 27 HE3 -0.01 -0.02 -0.12 -0.04 7.59 7.41 2jmcA16 TRP 27 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.40 2jmcA16 TRP 27 HZ3 -0.01 -0.12 0.01 -0.04 7.13 6.97 2jmcA16 TRP 27 HH2 -0.00 -0.05 0.03 -0.04 7.19 7.13 2jmcA16 TRP 27 HB2 0.01 -0.08 0.03 -0.04 3.23 3.15 2jmcA16 LYS 28 H 0.20 0.37 0.10 -0.55 8.42 8.53 2jmcA16 LYS 28 HA -0.01 0.19 0.59 -0.75 4.32 4.33 2jmcA16 LYS 28 HB3 -0.14 -0.24 -0.26 -0.04 1.79 1.11 2jmcA16 LYS 28 HG3 -0.92 -0.10 -0.35 -0.04 1.46 0.05 2jmcA16 LYS 28 HD3 -0.21 -0.10 -0.10 -0.04 1.68 1.23 2jmcA16 LYS 28 HE3 -0.62 -0.00 -0.15 -0.04 2.99 2.18 2jmcA16 LYS 28 HB2 -0.16 0.15 0.10 -0.04 1.87 1.92 2jmcA16 LYS 28 HG2 -0.27 0.02 0.01 -0.04 1.46 1.18 2jmcA16 LYS 28 HD2 -0.34 0.00 -0.04 -0.04 1.69 1.28 2jmcA16 LYS 28 HE2 -0.27 -0.06 -0.14 -0.04 2.99 2.49 2jmcA16 VAL 29 H -0.03 0.33 0.24 -0.55 8.24 8.24 2jmcA16 VAL 29 HA -0.03 0.16 0.83 -0.75 4.13 4.34 2jmcA16 VAL 29 HB 0.02 0.04 -0.12 -0.04 2.12 2.01 2jmcA16 VAL 29 HG13 0.09 0.09 -0.34 -0.04 0.97 0.76 2jmcA16 VAL 29 HG23 0.03 -0.03 -0.19 -0.04 0.95 0.72 2jmcA16 GLU 30 H -0.02 0.28 0.16 -0.55 8.60 8.47 2jmcA16 GLU 30 HA -0.02 0.19 0.91 -0.75 4.29 4.61 2jmcA16 GLU 30 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 2jmcA16 GLU 30 HG3 -0.02 0.32 0.13 -0.04 2.34 2.73 2jmcA16 GLU 30 HB2 -0.04 -0.01 0.00 -0.04 2.09 2.01 2jmcA16 GLU 30 HG2 -0.01 -0.05 -0.15 -0.04 2.34 2.09 2jmcA16 VAL 31 H -0.00 0.15 0.19 -0.55 8.24 8.02 2jmcA16 VAL 31 HA 0.01 0.26 0.98 -0.75 4.13 4.63 2jmcA16 VAL 31 HB 0.02 -0.03 0.03 -0.04 2.12 2.09 2jmcA16 VAL 31 HG13 0.03 0.05 0.05 -0.04 0.97 1.06 2jmcA16 VAL 31 HG23 0.02 -0.04 -0.10 -0.04 0.95 0.79 2jmcA16 ASN 32 H 0.00 -0.13 0.26 -0.55 8.53 8.11 2jmcA16 ASN 32 HA -0.00 0.11 0.43 -0.75 4.76 4.55 2jmcA16 ASN 32 HB3 0.01 0.19 -0.28 -0.04 2.79 2.67 2jmcA16 ASN 32 HD21 0.01 -0.04 -0.13 -0.04 7.03 6.84 2jmcA16 ASN 32 HD22 0.01 0.05 -0.02 -0.04 7.74 7.74 2jmcA16 ASN 32 HB2 0.00 0.03 0.17 -0.04 2.88 3.04 2jmcA16 ASP 33 H 0.00 -0.22 0.30 -0.55 8.40 7.94 2jmcA16 ASP 33 HA -0.00 0.22 0.83 -0.75 4.63 4.92 2jmcA16 ASP 33 HB3 0.00 0.02 0.03 -0.04 2.70 2.71 2jmcA16 ASP 33 HB2 0.00 0.00 -0.15 -0.04 2.71 2.53 2jmcA16 ARG 34 H 0.00 -0.16 0.25 -0.55 8.46 8.00 2jmcA16 ARG 34 HA -0.00 0.26 0.80 -0.75 4.34 4.64 2jmcA16 ARG 34 HB3 0.01 -0.14 -0.07 -0.04 1.80 1.56 2jmcA16 ARG 34 HG3 0.01 -0.14 0.00 -0.04 1.67 1.50 2jmcA16 ARG 34 HD3 0.02 -0.09 0.15 -0.04 3.22 3.26 2jmcA16 ARG 34 HB2 0.02 0.09 -0.10 -0.04 1.90 1.87 2jmcA16 ARG 34 HG2 0.01 0.09 0.14 -0.04 1.67 1.87 2jmcA16 ARG 34 HD2 0.02 0.10 0.15 -0.04 3.22 3.45 2jmcA16 GLN 35 H -0.00 0.23 0.05 -0.55 8.47 8.20 2jmcA16 GLN 35 HA -0.01 0.19 0.36 -0.75 4.36 4.14 2jmcA16 GLN 35 HB3 -0.04 0.02 0.20 -0.04 2.02 2.15 2jmcA16 GLN 35 HG3 -0.04 -0.13 -0.52 -0.04 2.39 1.66 2jmcA16 GLN 35 HE21 -0.04 0.04 -0.15 -0.04 6.97 6.78 2jmcA16 GLN 35 HE22 -0.05 -0.01 -0.10 -0.04 7.69 7.49 2jmcA16 GLN 35 HB2 -0.09 -0.04 -0.02 -0.04 2.15 1.96 2jmcA16 GLN 35 HG2 -0.03 0.18 -0.62 -0.04 2.40 1.89 2jmcA16 GLY 36 H -0.10 0.34 0.15 -0.55 8.43 8.27 2jmcA16 GLY 36 HA2 -0.21 0.02 0.27 -0.51 4.01 3.57 2jmcA16 GLY 36 HA3 -0.02 0.11 0.52 -0.51 4.01 4.10 2jmcA16 PHE 37 H 0.08 0.12 0.09 -0.55 8.34 8.08 2jmcA16 PHE 37 HA 0.13 0.10 0.62 -0.75 4.62 4.71 2jmcA16 PHE 37 HB3 0.06 0.04 -0.11 -0.04 3.06 3.00 2jmcA16 PHE 37 HD2 0.01 0.11 -0.32 -0.04 7.28 7.04 2jmcA16 PHE 37 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.23 2jmcA16 PHE 37 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 2jmcA16 PHE 37 HB2 -0.16 0.21 0.12 -0.04 3.15 3.28 2jmcA16 VAL 38 H 0.35 0.30 -0.17 -0.55 8.24 8.17 2jmcA16 VAL 38 HA 0.14 0.23 0.82 -0.75 4.13 4.57 2jmcA16 VAL 38 HB -0.40 0.06 -0.13 -0.04 2.12 1.61 2jmcA16 VAL 38 HG13 -0.42 -0.01 -0.34 -0.04 0.97 0.16 2jmcA16 VAL 38 HG23 0.04 -0.03 -0.12 -0.04 0.95 0.81 2jmcA16 PRO 39 HA -1.02 0.26 0.57 -0.51 4.44 3.75 2jmcA16 PRO 39 HB3 -1.05 0.10 0.20 -0.04 2.02 1.23 2jmcA16 PRO 39 HG3 -0.69 0.13 0.11 -0.04 2.03 1.55 2jmcA16 PRO 39 HD3 -0.72 0.20 0.18 -0.04 3.65 3.26 2jmcA16 PRO 39 HB2 -0.32 -0.05 0.10 -0.04 2.28 1.97 2jmcA16 PRO 39 HG2 -0.79 -0.05 0.12 -0.04 2.03 1.28 2jmcA16 PRO 39 HD2 -1.29 0.07 0.15 -0.04 3.68 2.56 2jmcA16 ALA 40 H -0.34 0.28 0.08 -0.55 8.40 7.88 2jmcA16 ALA 40 HA -0.20 0.05 0.26 -0.75 4.34 3.69 2jmcA16 ALA 40 HB3 -0.75 0.03 -0.00 -0.04 1.41 0.65 2jmcA16 ALA 41 H -0.19 -0.02 -0.75 -0.55 8.40 6.90 2jmcA16 ALA 41 HA -0.10 0.11 0.44 -0.75 4.34 4.03 2jmcA16 ALA 41 HB3 0.08 0.01 0.02 -0.04 1.41 1.47 2jmcA16 TYR 42 H 0.16 0.60 -0.15 -0.55 8.29 8.34 2jmcA16 TYR 42 HA -0.47 0.07 0.65 -0.75 4.56 4.05 2jmcA16 TYR 42 HB3 0.03 -0.02 -0.05 -0.04 2.98 2.90 2jmcA16 TYR 42 HD2 0.14 -0.11 -0.37 -0.04 7.15 6.78 2jmcA16 TYR 42 HE2 0.10 0.27 -0.08 -0.04 6.85 7.10 2jmcA16 TYR 42 HB2 -0.08 0.12 0.01 -0.04 3.06 3.06 2jmcA16 VAL 43 H -0.11 0.24 -0.43 -0.55 8.24 7.38 2jmcA16 VAL 43 HA -0.09 0.14 1.03 -0.75 4.13 4.46 2jmcA16 VAL 43 HB 0.07 -0.08 -0.05 -0.04 2.12 2.02 2jmcA16 VAL 43 HG13 0.03 -0.00 -0.34 -0.04 0.97 0.62 2jmcA16 VAL 43 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 2jmcA16 LYS 44 H 0.02 0.38 0.13 -0.55 8.42 8.39 2jmcA16 LYS 44 HA -0.05 0.03 0.52 -0.75 4.32 4.06 2jmcA16 LYS 44 HB3 -0.07 -0.08 -0.13 -0.04 1.79 1.47 2jmcA16 LYS 44 HG3 -0.05 -0.05 0.08 -0.04 1.46 1.40 2jmcA16 LYS 44 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.55 2jmcA16 LYS 44 HE3 -0.02 -0.01 -0.12 -0.04 2.99 2.79 2jmcA16 LYS 44 HB2 -0.12 0.24 0.03 -0.04 1.87 1.98 2jmcA16 LYS 44 HG2 0.01 0.25 -0.18 -0.04 1.46 1.50 2jmcA16 LYS 44 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 2jmcA16 LYS 44 HE2 -0.05 -0.01 -0.09 -0.04 2.99 2.80 2jmcA16 LYS 45 H 0.17 0.12 0.18 -0.55 8.42 8.34 2jmcA16 LYS 45 HA 0.15 0.22 0.66 -0.75 4.32 4.60 2jmcA16 LYS 45 HB3 0.11 0.02 0.01 -0.04 1.79 1.89 2jmcA16 LYS 45 HG3 0.25 -0.01 0.11 -0.04 1.46 1.78 2jmcA16 LYS 45 HD3 0.02 -0.03 0.12 -0.04 1.68 1.75 2jmcA16 LYS 45 HE3 0.23 0.03 0.05 -0.04 2.99 3.26 2jmcA16 LYS 45 HB2 0.25 -0.02 0.20 -0.04 1.87 2.25 2jmcA16 LYS 45 HG2 0.09 0.22 0.28 -0.04 1.46 2.01 2jmcA16 LYS 45 HD2 0.08 -0.00 0.07 -0.04 1.69 1.79 2jmcA16 LYS 45 HE2 0.05 -0.02 0.04 -0.04 2.99 3.02 2jmcA16 LEU 46 H 0.05 0.25 0.22 -0.55 8.37 8.34 2jmcA16 LEU 46 HA 0.02 0.26 0.90 -0.75 4.35 4.77 2jmcA16 LEU 46 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 2jmcA16 LEU 46 HG 0.03 -0.07 -0.14 -0.04 1.64 1.42 2jmcA16 LEU 46 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.72 2jmcA16 LEU 46 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2jmcA16 LEU 46 HB2 0.02 -0.07 -0.07 -0.04 1.64 1.47 2jmcA16 ASP 47 H 0.01 0.22 0.09 -0.55 8.40 8.17 2jmcA16 ASP 47 HA 0.01 0.10 0.94 -0.75 4.63 4.93 2jmcA16 ASP 47 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 2jmcA16 ASP 47 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 2jmcA16 SER 48 H 0.01 0.08 0.14 -0.55 8.46 8.14 2jmcA16 SER 48 HA 0.00 0.29 0.90 -0.75 4.49 4.93 2jmcA16 SER 48 HB3 0.00 -0.21 0.08 -0.04 3.93 3.76 2jmcA16 SER 48 HB2 0.00 0.02 -0.08 -0.04 3.95 3.85 2jmcA16 GLY 49 H 0.00 -0.05 0.21 -0.55 8.43 8.05 2jmcA16 GLY 49 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 2jmcA16 GLY 49 HA3 0.00 0.24 0.65 -0.51 4.01 4.39 2jmcA16 THR 50 H -0.00 -0.20 0.14 -0.55 8.28 7.67 2jmcA16 THR 50 HA -0.00 0.31 0.89 -0.75 4.39 4.84 2jmcA16 THR 50 HB -0.00 0.07 0.03 -0.04 4.32 4.37 2jmcA16 THR 50 HG23 -0.00 0.06 -0.29 -0.04 1.22 0.94 2jmcA16 GLY 51 H -0.00 -0.20 0.21 -0.55 8.43 7.89 2jmcA16 GLY 51 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 2jmcA16 GLY 51 HA3 -0.01 0.25 0.79 -0.51 4.01 4.53 2jmcA16 LYS 52 H -0.01 -0.17 0.10 -0.55 8.42 7.79 2jmcA16 LYS 52 HA -0.02 0.26 0.79 -0.75 4.32 4.60 2jmcA16 LYS 52 HB3 -0.02 0.02 -0.04 -0.04 1.79 1.71 2jmcA16 LYS 52 HG3 -0.01 -0.03 -0.16 -0.04 1.46 1.22 2jmcA16 LYS 52 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.54 2jmcA16 LYS 52 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.92 2jmcA16 LYS 52 HB2 -0.01 -0.08 -0.01 -0.04 1.87 1.73 2jmcA16 LYS 52 HG2 -0.01 0.11 -0.24 -0.04 1.46 1.28 2jmcA16 LYS 52 HD2 -0.01 0.03 -0.07 -0.04 1.69 1.59 2jmcA16 LYS 52 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2jmcA16 GLU 53 H -0.03 0.18 0.08 -0.55 8.60 8.28 2jmcA16 GLU 53 HA -0.05 0.20 0.97 -0.75 4.29 4.66 2jmcA16 GLU 53 HB3 -0.12 0.11 0.12 -0.04 1.99 2.07 2jmcA16 GLU 53 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.24 2jmcA16 GLU 53 HB2 -0.08 -0.02 0.23 -0.04 2.09 2.18 2jmcA16 GLU 53 HG2 -0.06 0.04 -0.20 -0.04 2.34 2.08 2jmcA16 LEU 54 H -0.01 0.26 0.12 -0.55 8.37 8.19 2jmcA16 LEU 54 HA -0.01 0.11 0.92 -0.75 4.35 4.61 2jmcA16 LEU 54 HB3 -0.00 0.04 -0.14 -0.04 1.64 1.50 2jmcA16 LEU 54 HG -0.00 -0.09 -0.27 -0.04 1.64 1.23 2jmcA16 LEU 54 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2jmcA16 LEU 54 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 2jmcA16 LEU 54 HB2 0.01 0.03 -0.13 -0.04 1.64 1.51 2jmcA16 VAL 55 H 0.03 0.35 0.04 -0.55 8.24 8.10 2jmcA16 VAL 55 HA 0.09 0.10 0.66 -0.75 4.13 4.22 2jmcA16 VAL 55 HB 0.15 -0.00 -0.17 -0.04 2.12 2.06 2jmcA16 VAL 55 HG13 0.34 0.00 -0.29 -0.04 0.97 0.97 2jmcA16 VAL 55 HG23 0.08 -0.02 -0.16 -0.04 0.95 0.81 2jmcA16 LEU 56 H 0.04 0.50 0.19 -0.55 8.37 8.55 2jmcA16 LEU 56 HA 0.02 0.23 0.76 -0.75 4.35 4.60 2jmcA16 LEU 56 HB3 -0.00 0.09 0.03 -0.04 1.64 1.71 2jmcA16 LEU 56 HG 0.00 -0.11 0.13 -0.04 1.64 1.62 2jmcA16 LEU 56 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 2jmcA16 LEU 56 HD23 -0.03 0.07 -0.32 -0.04 0.89 0.57 2jmcA16 LEU 56 HB2 0.01 -0.10 0.02 -0.04 1.64 1.53 2jmcA16 ALA 57 H 0.01 0.36 0.37 -0.55 8.40 8.59 2jmcA16 ALA 57 HA -0.02 0.19 0.87 -0.75 4.34 4.63 2jmcA16 ALA 57 HB3 0.04 0.03 -0.12 -0.04 1.41 1.32 2jmcA16 LEU 58 H -0.19 0.63 0.31 -0.55 8.37 8.57 2jmcA16 LEU 58 HA -0.11 0.01 0.59 -0.75 4.35 4.09 2jmcA16 LEU 58 HB3 -0.36 -0.07 0.01 -0.04 1.64 1.18 2jmcA16 LEU 58 HG -0.29 0.02 -0.39 -0.04 1.64 0.94 2jmcA16 LEU 58 HD13 -0.30 0.04 -0.16 -0.04 0.93 0.47 2jmcA16 LEU 58 HD23 -0.11 -0.02 -0.25 -0.04 0.89 0.47 2jmcA16 LEU 58 HB2 -1.34 0.08 -0.02 -0.04 1.64 0.31 2jmcA16 TYR 59 H -0.26 0.46 0.22 -0.55 8.29 8.16 2jmcA16 TYR 59 HA -0.05 0.17 0.93 -0.75 4.56 4.86 2jmcA16 TYR 59 HB3 -0.30 -0.05 0.18 -0.04 2.98 2.77 2jmcA16 TYR 59 HD2 -0.72 0.11 -0.32 -0.04 7.15 6.18 2jmcA16 TYR 59 HE2 -0.17 -0.02 -0.05 -0.04 6.85 6.56 2jmcA16 TYR 59 HB2 -0.58 0.03 -0.00 -0.04 3.06 2.47 2jmcA16 ASP 60 H 0.19 0.11 0.19 -0.55 8.40 8.34 2jmcA16 ASP 60 HA 0.20 0.43 0.92 -0.75 4.63 5.42 2jmcA16 ASP 60 HB3 0.11 -0.07 0.13 -0.04 2.70 2.83 2jmcA16 ASP 60 HB2 0.12 0.03 0.02 -0.04 2.71 2.84 2jmcA16 TYR 61 H 0.26 0.43 0.33 -0.55 8.29 8.75 2jmcA16 TYR 61 HA 0.08 0.21 0.80 -0.75 4.56 4.90 2jmcA16 TYR 61 HB3 0.06 -0.10 -0.02 -0.04 2.98 2.88 2jmcA16 TYR 61 HD2 -0.39 0.01 -0.16 -0.04 7.15 6.57 2jmcA16 TYR 61 HE2 0.05 -0.01 -0.16 -0.04 6.85 6.68 2jmcA16 TYR 61 HB2 -0.02 0.09 -0.20 -0.04 3.06 2.89 2jmcA16 GLN 62 H -1.19 0.26 0.11 -0.55 8.47 7.10 2jmcA16 GLN 62 HA 0.11 0.06 0.71 -0.75 4.36 4.49 2jmcA16 GLN 62 HB3 -0.14 -0.01 -0.02 -0.04 2.02 1.80 2jmcA16 GLN 62 HG3 -0.04 0.01 -0.44 -0.04 2.39 1.88 2jmcA16 GLN 62 HE21 0.03 0.02 -0.11 -0.04 6.97 6.87 2jmcA16 GLN 62 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.56 2jmcA16 GLN 62 HB2 -0.01 0.06 -0.09 -0.04 2.15 2.07 2jmcA16 GLN 62 HG2 -0.03 -0.05 -0.09 -0.04 2.40 2.19 2jmcA16 GLU 63 H 0.20 0.45 0.11 -0.55 8.60 8.82 2jmcA16 GLU 63 HA 0.20 0.22 0.94 -0.75 4.29 4.91 2jmcA16 GLU 63 HB3 0.18 -0.21 -0.11 -0.04 1.99 1.82 2jmcA16 GLU 63 HG3 0.30 0.11 -0.09 -0.04 2.34 2.61 2jmcA16 GLU 63 HB2 0.40 0.16 -0.00 -0.04 2.09 2.61 2jmcA16 GLU 63 HG2 0.57 0.07 0.03 -0.04 2.34 2.97 2jmcA16 SER 64 H 0.11 0.24 0.07 -0.55 8.46 8.33 2jmcA16 SER 64 HA 0.05 0.13 0.96 -0.75 4.49 4.87 2jmcA16 SER 64 HB3 0.03 -0.05 -0.06 -0.04 3.93 3.82 2jmcA16 SER 64 HB2 0.03 0.20 0.17 -0.04 3.95 4.31 2jmcA16 GLY 65 H 0.04 0.36 0.29 -0.55 8.43 8.58 2jmcA16 GLY 65 HA2 0.02 -0.00 0.55 -0.51 4.01 4.07 2jmcA16 GLY 65 HA3 0.02 0.07 0.56 -0.51 4.01 4.16 2jmcA16 ASP 66 H 0.00 0.12 0.16 -0.55 8.40 8.14 2jmcA16 ASP 66 HA 0.00 -0.16 0.47 -0.75 4.63 4.19 2jmcA16 ASP 66 HB3 -0.03 -0.00 0.13 -0.04 2.70 2.75 2jmcA16 ASP 66 HB2 -0.08 0.04 -0.06 -0.04 2.71 2.56 2jmcA16 ASN 67 H 0.09 0.04 0.28 -0.55 8.53 8.39 2jmcA16 ASN 67 HA 0.03 0.11 1.01 -0.75 4.76 5.15 2jmcA16 ASN 67 HB3 0.00 0.13 0.07 -0.04 2.79 2.95 2jmcA16 ASN 67 HD21 0.10 -0.16 0.06 -0.04 7.03 6.98 2jmcA16 ASN 67 HD22 0.05 0.34 0.09 -0.04 7.74 8.18 2jmcA16 ASN 67 HB2 -0.08 -0.01 0.07 -0.04 2.88 2.82 2jmcA16 ALA 68 H -0.04 0.13 0.13 -0.55 8.40 8.07 2jmcA16 ALA 68 HA -0.58 0.05 0.36 -0.75 4.34 3.41 2jmcA16 ALA 68 HB3 -0.21 0.01 0.03 -0.04 1.41 1.20 2jmcA16 PRO 69 HA -1.34 0.11 0.42 -0.51 4.44 3.11 2jmcA16 PRO 69 HB3 -1.90 0.05 0.01 -0.04 2.02 0.15 2jmcA16 PRO 69 HG3 -0.51 0.01 0.05 -0.04 2.03 1.54 2jmcA16 PRO 69 HD3 -1.69 0.12 0.16 -0.04 3.65 2.20 2jmcA16 PRO 69 HB2 -0.78 0.08 0.10 -0.04 2.28 1.64 2jmcA16 PRO 69 HG2 -0.46 0.00 0.09 -0.04 2.03 1.62 2jmcA16 PRO 69 HD2 -1.01 0.03 0.15 -0.04 3.68 2.81 2jmcA16 SER 70 H -0.78 0.46 0.30 -0.55 8.46 7.89 2jmcA16 SER 70 HA -0.23 0.10 0.53 -0.75 4.49 4.13 2jmcA16 SER 70 HB3 -0.14 -0.02 0.08 -0.04 3.93 3.81 2jmcA16 SER 70 HB2 -0.32 0.06 0.10 -0.04 3.95 3.76 2jmcA16 TYR 71 H -0.77 0.06 -0.27 -0.55 8.29 6.76 2jmcA16 TYR 71 HA 0.03 0.17 0.81 -0.75 4.56 4.82 2jmcA16 TYR 71 HB3 0.01 0.01 -0.07 -0.04 2.98 2.88 2jmcA16 TYR 71 HD2 0.13 0.08 -0.33 -0.04 7.15 6.99 2jmcA16 TYR 71 HE2 -0.13 -0.00 -0.05 -0.04 6.85 6.63 2jmcA16 TYR 71 HB2 0.08 0.01 0.10 -0.04 3.06 3.21 2jmcA16 SER 72 H 0.30 0.06 0.10 -0.55 8.46 8.38 2jmcA16 SER 72 HA 0.40 0.10 0.49 -0.75 4.49 4.72 2jmcA16 SER 72 HB3 0.15 -0.05 0.09 -0.04 3.93 4.07 2jmcA16 SER 72 HB2 0.14 0.13 0.07 -0.04 3.95 4.24 2jmcA16 PRO 73 HA -0.08 0.07 0.45 -0.51 4.44 4.38 2jmcA16 PRO 73 HB3 -1.15 0.07 0.22 -0.04 2.02 1.12 2jmcA16 PRO 73 HG3 -0.25 0.02 0.17 -0.04 2.03 1.93 2jmcA16 PRO 73 HD3 0.19 0.15 0.24 -0.04 3.65 4.18 2jmcA16 PRO 73 HB2 -0.35 0.07 0.05 -0.04 2.28 2.01 2jmcA16 PRO 73 HG2 -0.08 0.02 0.09 -0.04 2.03 2.02 2jmcA16 PRO 73 HD2 0.11 0.02 0.23 -0.04 3.68 4.00 2jmcA16 PRO 74 HA 0.06 0.08 0.44 -0.51 4.44 4.51 2jmcA16 PRO 74 HB3 0.05 -0.01 0.12 -0.04 2.02 2.14 2jmcA16 PRO 74 HG3 0.12 0.01 0.09 -0.04 2.03 2.21 2jmcA16 PRO 74 HD3 0.29 0.16 0.21 -0.04 3.65 4.27 2jmcA16 PRO 74 HB2 0.11 0.12 -0.03 -0.04 2.28 2.43 2jmcA16 PRO 74 HG2 -0.31 0.01 0.05 -0.04 2.03 1.73 2jmcA16 PRO 74 HD2 -0.44 0.00 0.25 -0.04 3.68 3.45 2jmcA16 PRO 75 HA 0.05 0.08 0.46 -0.51 4.44 4.53 2jmcA16 PRO 75 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 2jmcA16 PRO 75 HG3 0.02 -0.01 0.10 -0.04 2.03 2.10 2jmcA16 PRO 75 HD3 0.04 0.13 0.20 -0.04 3.65 3.99 2jmcA16 PRO 75 HB2 -0.00 0.11 0.03 -0.04 2.28 2.38 2jmcA16 PRO 75 HG2 0.04 0.01 0.13 -0.04 2.03 2.17 2jmcA16 PRO 75 HD2 0.06 0.04 0.22 -0.04 3.68 3.96 2jmcA16 PRO 76 HA -0.61 0.04 0.36 -0.51 4.44 3.72 2jmcA16 PRO 76 HB3 -0.31 -0.00 0.01 -0.04 2.02 1.67 2jmcA16 PRO 76 HG3 -0.01 -0.00 0.05 -0.04 2.03 2.02 2jmcA16 PRO 76 HD3 0.08 0.21 0.22 -0.04 3.65 4.11 2jmcA16 PRO 76 HB2 -0.99 0.04 -0.01 -0.04 2.28 1.28 2jmcA16 PRO 76 HG2 -0.17 0.05 0.00 -0.04 2.03 1.88 2jmcA16 PRO 76 HD2 -0.02 0.02 0.21 -0.04 3.68 3.85 2jmcA16 PRO 77 HA -0.20 0.13 0.26 -0.51 4.44 4.12 2jmcA16 PRO 77 HB3 -0.18 0.02 0.10 -0.04 2.02 1.92 2jmcA16 PRO 77 HG3 -0.31 -0.03 0.13 -0.04 2.03 1.78 2jmcA16 PRO 77 HD3 -0.64 0.13 0.17 -0.04 3.65 3.27 2jmcA16 PRO 77 HB2 -0.22 0.02 0.10 -0.04 2.28 2.14 2jmcA16 PRO 77 HG2 -0.80 0.06 0.07 -0.04 2.03 1.32 2jmcA16 PRO 77 HD2 -2.12 0.13 0.15 -0.04 3.68 1.80