============================================================================= 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 -5.707 3.800 -6.473 -99.200 -91.000 TRP6 26 1.020 -3.531 4.695 -6.313 -99.200 -91.000 TRP 27 1.040 -7.167 -3.508 -1.368 -99.200 -91.000 TRP6 27 1.020 -6.659 -5.753 -0.853 -99.200 -91.000 PHE 37 1.000 -6.848 5.984 0.685 -99.200 -91.000 TYR 42 0.840 2.784 -0.402 -8.481 -99.200 -91.000 TYR 59 0.840 3.900 -5.404 -9.386 -99.200 -91.000 TYR 61 0.840 2.364 4.108 -4.932 -99.200 -91.000 TYR 71 0.840 -3.885 9.622 -8.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmcA4 GLY 1 HA2 0.01 -0.07 0.15 -0.51 4.01 3.59 2jmcA4 GLY 1 HA3 0.01 -0.03 0.17 -0.51 4.01 3.65 2jmcA4 ALA 2 H 0.01 0.18 -0.03 -0.55 8.40 8.01 2jmcA4 ALA 2 HA 0.01 0.07 0.64 -0.75 4.34 4.31 2jmcA4 ALA 2 HB3 0.01 0.02 -0.11 -0.04 1.41 1.29 2jmcA4 MET 3 H 0.02 0.13 -0.01 -0.55 8.47 8.06 2jmcA4 MET 3 HA 0.01 0.15 0.69 -0.75 4.52 4.62 2jmcA4 MET 3 HB3 0.03 -0.11 0.10 -0.04 2.03 2.00 2jmcA4 MET 3 HG3 0.02 -0.00 0.01 -0.04 2.56 2.56 2jmcA4 MET 3 HE3 0.01 -0.02 -0.04 -0.04 2.10 2.01 2jmcA4 MET 3 HB2 0.02 -0.02 0.04 -0.04 2.15 2.16 2jmcA4 MET 3 HG2 0.02 -0.02 0.01 -0.04 2.63 2.60 2jmcA4 GLY 4 H 0.03 0.09 -0.03 -0.55 8.43 7.97 2jmcA4 GLY 4 HA2 0.02 0.29 0.91 -0.51 4.01 4.72 2jmcA4 GLY 4 HA3 0.03 -0.03 0.21 -0.51 4.01 3.70 2jmcA4 PRO 5 HA 0.02 0.12 0.40 -0.51 4.44 4.47 2jmcA4 PRO 5 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2jmcA4 PRO 5 HG3 0.01 0.07 0.08 -0.04 2.03 2.16 2jmcA4 PRO 5 HD3 0.01 0.24 0.16 -0.04 3.65 4.02 2jmcA4 PRO 5 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 2jmcA4 PRO 5 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 2jmcA4 PRO 5 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 2jmcA4 ARG 6 H 0.02 0.08 -0.18 -0.55 8.46 7.83 2jmcA4 ARG 6 HA 0.02 0.21 0.87 -0.75 4.34 4.69 2jmcA4 ARG 6 HB3 0.02 -0.02 0.13 -0.04 1.80 1.89 2jmcA4 ARG 6 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 2jmcA4 ARG 6 HD3 0.01 0.03 0.10 -0.04 3.22 3.32 2jmcA4 ARG 6 HB2 0.02 -0.11 0.26 -0.04 1.90 2.04 2jmcA4 ARG 6 HG2 0.01 -0.06 -0.02 -0.04 1.67 1.56 2jmcA4 ARG 6 HD2 0.01 0.03 0.04 -0.04 3.22 3.26 2jmcA4 GLU 7 H 0.03 0.31 0.09 -0.55 8.60 8.48 2jmcA4 GLU 7 HA 0.07 -0.03 0.86 -0.75 4.29 4.43 2jmcA4 GLU 7 HB3 0.05 -0.04 0.13 -0.04 1.99 2.09 2jmcA4 GLU 7 HG3 0.03 -0.03 0.15 -0.04 2.34 2.45 2jmcA4 GLU 7 HB2 0.06 0.06 0.01 -0.04 2.09 2.17 2jmcA4 GLU 7 HG2 0.03 0.03 -0.00 -0.04 2.34 2.36 2jmcA4 VAL 8 H 0.10 0.14 -0.10 -0.55 8.24 7.82 2jmcA4 VAL 8 HA 0.06 0.15 0.67 -0.75 4.13 4.26 2jmcA4 VAL 8 HB 0.05 -0.06 -0.69 -0.04 2.12 1.39 2jmcA4 VAL 8 HG13 0.11 -0.02 -0.31 -0.04 0.97 0.71 2jmcA4 VAL 8 HG23 0.03 0.11 -0.13 -0.04 0.95 0.92 2jmcA4 THR 9 H 0.08 0.23 0.15 -0.55 8.28 8.19 2jmcA4 THR 9 HA 0.23 0.11 0.80 -0.75 4.39 4.77 2jmcA4 THR 9 HB 0.10 0.22 0.13 -0.04 4.32 4.73 2jmcA4 THR 9 HG23 0.08 -0.03 -0.19 -0.04 1.22 1.04 2jmcA4 MET 10 H 0.22 0.45 0.19 -0.55 8.47 8.79 2jmcA4 MET 10 HA 0.09 0.15 0.88 -0.75 4.52 4.88 2jmcA4 MET 10 HB3 0.11 0.06 -0.04 -0.04 2.03 2.12 2jmcA4 MET 10 HG3 0.06 0.04 -0.21 -0.04 2.56 2.41 2jmcA4 MET 10 HE3 0.08 0.07 -0.83 -0.04 2.10 1.38 2jmcA4 MET 10 HB2 0.22 -0.07 0.12 -0.04 2.15 2.38 2jmcA4 MET 10 HG2 0.05 0.05 -0.19 -0.04 2.63 2.50 2jmcA4 LYS 11 H 0.07 0.16 0.08 -0.55 8.42 8.17 2jmcA4 LYS 11 HA 0.08 0.14 0.92 -0.75 4.32 4.70 2jmcA4 LYS 11 HB3 0.04 0.09 -0.09 -0.04 1.79 1.79 2jmcA4 LYS 11 HG3 0.04 -0.01 -0.11 -0.04 1.46 1.34 2jmcA4 LYS 11 HD3 0.04 0.03 -0.04 -0.04 1.68 1.67 2jmcA4 LYS 11 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 2jmcA4 LYS 11 HB2 0.04 -0.05 0.04 -0.04 1.87 1.86 2jmcA4 LYS 11 HG2 0.06 0.02 -0.45 -0.04 1.46 1.05 2jmcA4 LYS 11 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.61 2jmcA4 LYS 11 HE2 0.05 0.00 -0.12 -0.04 2.99 2.88 2jmcA4 LYS 12 H 0.07 0.10 -0.08 -0.55 8.42 7.95 2jmcA4 LYS 12 HA 0.04 0.29 0.12 -0.75 4.32 4.01 2jmcA4 LYS 12 HB3 0.04 -0.05 0.10 -0.04 1.79 1.83 2jmcA4 LYS 12 HG3 0.04 0.22 0.05 -0.04 1.46 1.73 2jmcA4 LYS 12 HD3 0.11 -0.19 0.16 -0.04 1.68 1.71 2jmcA4 LYS 12 HE3 0.04 -0.02 0.06 -0.04 2.99 3.03 2jmcA4 LYS 12 HB2 0.07 -0.10 0.03 -0.04 1.87 1.83 2jmcA4 LYS 12 HG2 0.04 -0.10 -0.03 -0.04 1.46 1.33 2jmcA4 LYS 12 HD2 0.11 0.11 0.19 -0.04 1.69 2.05 2jmcA4 LYS 12 HE2 0.04 -0.03 0.03 -0.04 2.99 2.99 2jmcA4 GLY 13 H 0.01 0.65 0.43 -0.55 8.43 8.98 2jmcA4 GLY 13 HA2 0.01 -0.05 0.37 -0.51 4.01 3.82 2jmcA4 GLY 13 HA3 0.01 0.12 0.80 -0.51 4.01 4.43 2jmcA4 ASP 14 H 0.02 0.09 0.34 -0.55 8.40 8.30 2jmcA4 ASP 14 HA 0.02 0.19 0.97 -0.75 4.63 5.06 2jmcA4 ASP 14 HB3 0.03 -0.11 0.06 -0.04 2.70 2.65 2jmcA4 ASP 14 HB2 0.03 0.23 0.04 -0.04 2.71 2.97 2jmcA4 ILE 15 H 0.01 0.19 0.12 -0.55 8.25 8.02 2jmcA4 ILE 15 HA 0.01 0.23 0.88 -0.75 4.18 4.54 2jmcA4 ILE 15 HB 0.01 0.00 0.17 -0.04 1.89 2.03 2jmcA4 ILE 15 HG13 0.01 -0.02 -0.30 -0.04 1.21 0.86 2jmcA4 ILE 15 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 2jmcA4 ILE 15 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81 2jmcA4 ILE 15 HG12 0.01 0.01 -0.16 -0.04 1.49 1.30 2jmcA4 LEU 16 H 0.02 0.57 0.13 -0.55 8.37 8.54 2jmcA4 LEU 16 HA 0.01 0.09 0.91 -0.75 4.35 4.60 2jmcA4 LEU 16 HB3 0.02 0.36 0.08 -0.04 1.64 2.05 2jmcA4 LEU 16 HG 0.03 -0.18 -0.20 -0.04 1.64 1.24 2jmcA4 LEU 16 HD13 0.04 0.03 -0.08 -0.04 0.93 0.88 2jmcA4 LEU 16 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 2jmcA4 LEU 16 HB2 0.02 -0.00 0.01 -0.04 1.64 1.64 2jmcA4 THR 17 H -0.01 0.15 0.18 -0.55 8.28 8.04 2jmcA4 THR 17 HA -0.02 0.03 0.43 -0.75 4.39 4.08 2jmcA4 THR 17 HB -0.03 -0.14 0.14 -0.04 4.32 4.24 2jmcA4 THR 17 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.95 2jmcA4 LEU 18 H -0.05 0.56 0.34 -0.55 8.37 8.67 2jmcA4 LEU 18 HA -0.08 0.14 0.38 -0.75 4.35 4.04 2jmcA4 LEU 18 HB3 -0.14 -0.09 0.02 -0.04 1.64 1.38 2jmcA4 LEU 18 HG -0.27 -0.03 -0.07 -0.04 1.64 1.23 2jmcA4 LEU 18 HD13 -0.48 0.04 -0.00 -0.04 0.93 0.44 2jmcA4 LEU 18 HD23 -0.43 0.06 -0.15 -0.04 0.89 0.33 2jmcA4 LEU 18 HB2 -0.07 -0.14 -0.53 -0.04 1.64 0.86 2jmcA4 LEU 19 H -0.09 0.51 0.36 -0.55 8.37 8.61 2jmcA4 LEU 19 HA -0.12 -0.04 0.20 -0.75 4.35 3.63 2jmcA4 LEU 19 HB3 -0.17 -0.11 -0.15 -0.04 1.64 1.16 2jmcA4 LEU 19 HG -0.10 -0.02 -0.07 -0.04 1.64 1.41 2jmcA4 LEU 19 HD13 -0.06 0.05 -0.08 -0.04 0.93 0.80 2jmcA4 LEU 19 HD23 -0.10 -0.02 -0.36 -0.04 0.89 0.37 2jmcA4 LEU 19 HB2 -0.12 0.11 -0.77 -0.04 1.64 0.81 2jmcA4 ASN 20 H -0.15 0.04 0.04 -0.55 8.53 7.92 2jmcA4 ASN 20 HA -0.14 0.03 0.40 -0.75 4.76 4.29 2jmcA4 ASN 20 HB3 -0.07 -0.03 0.12 -0.04 2.79 2.77 2jmcA4 ASN 20 HD21 -0.01 -0.12 0.01 -0.04 7.03 6.88 2jmcA4 ASN 20 HD22 -0.02 0.05 0.02 -0.04 7.74 7.76 2jmcA4 ASN 20 HB2 -0.12 -0.01 0.16 -0.04 2.88 2.86 2jmcA4 SER 21 H -0.29 0.16 0.24 -0.55 8.46 8.03 2jmcA4 SER 21 HA -0.30 -0.02 0.78 -0.75 4.49 4.20 2jmcA4 SER 21 HB3 -1.57 0.07 0.06 -0.04 3.93 2.45 2jmcA4 SER 21 HB2 -2.06 0.06 0.18 -0.04 3.95 2.09 2jmcA4 THR 22 H -0.04 -0.05 -0.47 -0.55 8.28 7.17 2jmcA4 THR 22 HA 0.04 0.01 0.31 -0.75 4.39 4.00 2jmcA4 THR 22 HB 0.04 -0.03 0.07 -0.04 4.32 4.36 2jmcA4 THR 22 HG23 0.16 0.01 -0.04 -0.04 1.22 1.31 2jmcA4 ASN 23 H 0.25 -0.02 -0.27 -0.55 8.53 7.95 2jmcA4 ASN 23 HA 0.19 -0.04 0.45 -0.75 4.76 4.60 2jmcA4 ASN 23 HB3 0.40 -0.17 0.06 -0.04 2.79 3.04 2jmcA4 ASN 23 HD21 -0.07 0.02 -0.00 -0.04 7.03 6.94 2jmcA4 ASN 23 HD22 0.12 -0.07 -0.01 -0.04 7.74 7.74 2jmcA4 ASN 23 HB2 0.41 0.03 0.13 -0.04 2.88 3.41 2jmcA4 LYS 24 H 0.20 0.01 0.21 -0.55 8.42 8.29 2jmcA4 LYS 24 HA 0.23 0.28 0.75 -0.75 4.32 4.83 2jmcA4 LYS 24 HB3 0.06 0.01 0.03 -0.04 1.79 1.85 2jmcA4 LYS 24 HG3 0.12 0.05 0.03 -0.04 1.46 1.62 2jmcA4 LYS 24 HD3 0.05 -0.03 0.02 -0.04 1.68 1.68 2jmcA4 LYS 24 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 2jmcA4 LYS 24 HB2 0.11 -0.05 0.22 -0.04 1.87 2.11 2jmcA4 LYS 24 HG2 0.12 0.05 0.05 -0.04 1.46 1.64 2jmcA4 LYS 24 HD2 0.06 -0.00 0.02 -0.04 1.69 1.73 2jmcA4 LYS 24 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 2jmcA4 ASP 25 H 0.16 0.09 0.15 -0.55 8.40 8.25 2jmcA4 ASP 25 HA -0.09 0.12 0.48 -0.75 4.63 4.39 2jmcA4 ASP 25 HB3 -0.01 0.03 0.18 -0.04 2.70 2.86 2jmcA4 ASP 25 HB2 0.35 0.05 0.05 -0.04 2.71 3.11 2jmcA4 TRP 26 H 0.34 0.04 -0.77 -0.55 7.97 7.03 2jmcA4 TRP 26 HA 0.09 0.05 0.85 -0.75 4.62 4.85 2jmcA4 TRP 26 HB3 0.21 -0.00 -0.21 -0.04 3.23 3.19 2jmcA4 TRP 26 HD1 0.04 -0.17 -0.29 -0.04 7.22 6.76 2jmcA4 TRP 26 HE1 0.12 0.11 -0.12 -0.04 10.20 10.28 2jmcA4 TRP 26 HE3 0.06 -0.09 -0.72 -0.04 7.59 6.80 2jmcA4 TRP 26 HZ2 0.37 0.22 -0.37 -0.04 7.44 7.61 2jmcA4 TRP 26 HZ3 0.07 0.10 -0.07 -0.04 7.13 7.19 2jmcA4 TRP 26 HH2 0.38 0.02 -0.03 -0.04 7.19 7.52 2jmcA4 TRP 26 HB2 0.13 -0.09 -0.03 -0.04 3.23 3.20 2jmcA4 TRP 27 H 0.29 0.50 0.19 -0.55 7.97 8.40 2jmcA4 TRP 27 HA 0.11 0.18 0.95 -0.75 4.62 5.10 2jmcA4 TRP 27 HB3 -0.00 0.05 -0.15 -0.04 3.23 3.09 2jmcA4 TRP 27 HD1 0.09 0.29 -0.21 -0.04 7.22 7.35 2jmcA4 TRP 27 HE1 0.04 0.09 0.10 -0.04 10.20 10.39 2jmcA4 TRP 27 HE3 -0.02 -0.02 -0.13 -0.04 7.59 7.37 2jmcA4 TRP 27 HZ2 0.01 -0.02 0.02 -0.04 7.44 7.41 2jmcA4 TRP 27 HZ3 -0.02 -0.09 -0.05 -0.04 7.13 6.93 2jmcA4 TRP 27 HH2 -0.01 -0.06 0.02 -0.04 7.19 7.11 2jmcA4 TRP 27 HB2 -0.01 -0.10 0.01 -0.04 3.23 3.10 2jmcA4 LYS 28 H 0.06 0.32 0.08 -0.55 8.42 8.32 2jmcA4 LYS 28 HA -0.15 0.02 0.43 -0.75 4.32 3.87 2jmcA4 LYS 28 HB3 -0.26 -0.18 -0.28 -0.04 1.79 1.03 2jmcA4 LYS 28 HG3 -1.13 -0.05 -0.27 -0.04 1.46 -0.03 2jmcA4 LYS 28 HD3 -0.25 -0.15 -0.09 -0.04 1.68 1.14 2jmcA4 LYS 28 HE3 -0.49 -0.01 -0.17 -0.04 2.99 2.28 2jmcA4 LYS 28 HB2 -0.47 0.12 0.10 -0.04 1.87 1.58 2jmcA4 LYS 28 HG2 -0.34 0.02 -0.19 -0.04 1.46 0.90 2jmcA4 LYS 28 HD2 -0.44 0.03 -0.04 -0.04 1.69 1.20 2jmcA4 LYS 28 HE2 -0.21 -0.03 -0.16 -0.04 2.99 2.55 2jmcA4 VAL 29 H -0.08 0.50 0.28 -0.55 8.24 8.39 2jmcA4 VAL 29 HA -0.05 0.12 0.84 -0.75 4.13 4.28 2jmcA4 VAL 29 HB 0.01 0.02 -0.10 -0.04 2.12 2.01 2jmcA4 VAL 29 HG13 0.07 0.12 -0.37 -0.04 0.97 0.74 2jmcA4 VAL 29 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 2jmcA4 GLU 30 H -0.04 0.31 0.15 -0.55 8.60 8.48 2jmcA4 GLU 30 HA -0.02 0.08 0.75 -0.75 4.29 4.33 2jmcA4 GLU 30 HB3 -0.03 -0.02 0.07 -0.04 1.99 1.97 2jmcA4 GLU 30 HG3 -0.01 -0.08 -0.36 -0.04 2.34 1.85 2jmcA4 GLU 30 HB2 -0.04 -0.01 -0.05 -0.04 2.09 1.95 2jmcA4 GLU 30 HG2 -0.01 -0.09 -0.37 -0.04 2.34 1.83 2jmcA4 VAL 31 H 0.00 0.33 -0.03 -0.55 8.24 7.99 2jmcA4 VAL 31 HA 0.01 0.12 0.85 -0.75 4.13 4.36 2jmcA4 VAL 31 HB 0.03 0.15 0.30 -0.04 2.12 2.56 2jmcA4 VAL 31 HG13 0.03 0.01 0.07 -0.04 0.97 1.05 2jmcA4 VAL 31 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.71 2jmcA4 ASN 32 H 0.01 0.19 0.01 -0.55 8.53 8.18 2jmcA4 ASN 32 HA 0.00 0.05 0.42 -0.75 4.76 4.48 2jmcA4 ASN 32 HB3 0.01 0.03 0.09 -0.04 2.79 2.88 2jmcA4 ASN 32 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 2jmcA4 ASN 32 HD22 0.01 0.01 0.01 -0.04 7.74 7.74 2jmcA4 ASN 32 HB2 0.01 0.13 0.25 -0.04 2.88 3.23 2jmcA4 ASP 33 H 0.01 0.57 0.53 -0.55 8.40 8.96 2jmcA4 ASP 33 HA 0.00 0.16 0.76 -0.75 4.63 4.80 2jmcA4 ASP 33 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 2jmcA4 ASP 33 HB2 0.01 -0.03 -0.01 -0.04 2.71 2.64 2jmcA4 ARG 34 H 0.01 0.53 0.15 -0.55 8.46 8.60 2jmcA4 ARG 34 HA 0.01 0.15 0.95 -0.75 4.34 4.70 2jmcA4 ARG 34 HB3 0.03 -0.12 -0.09 -0.04 1.80 1.58 2jmcA4 ARG 34 HG3 0.02 -0.03 0.19 -0.04 1.67 1.81 2jmcA4 ARG 34 HD3 0.03 0.07 0.17 -0.04 3.22 3.45 2jmcA4 ARG 34 HB2 0.03 0.06 -0.11 -0.04 1.90 1.84 2jmcA4 ARG 34 HG2 0.02 0.01 -0.10 -0.04 1.67 1.56 2jmcA4 ARG 34 HD2 0.03 -0.01 0.18 -0.04 3.22 3.39 2jmcA4 GLN 35 H 0.00 0.21 0.09 -0.55 8.47 8.22 2jmcA4 GLN 35 HA -0.01 0.30 0.99 -0.75 4.36 4.88 2jmcA4 GLN 35 HB3 -0.05 -0.00 -0.10 -0.04 2.02 1.83 2jmcA4 GLN 35 HG3 -0.02 0.06 -0.09 -0.04 2.39 2.30 2jmcA4 GLN 35 HE21 -0.02 -0.01 -0.26 -0.04 6.97 6.65 2jmcA4 GLN 35 HE22 -0.03 0.03 -0.11 -0.04 7.69 7.53 2jmcA4 GLN 35 HB2 -0.06 0.03 -0.14 -0.04 2.15 1.93 2jmcA4 GLN 35 HG2 -0.02 -0.13 -0.52 -0.04 2.40 1.70 2jmcA4 GLY 36 H -0.06 0.47 0.15 -0.55 8.43 8.45 2jmcA4 GLY 36 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 2jmcA4 GLY 36 HA3 0.06 0.09 0.31 -0.51 4.01 3.97 2jmcA4 PHE 37 H 0.24 0.09 0.10 -0.55 8.34 8.23 2jmcA4 PHE 37 HA 0.11 0.02 0.49 -0.75 4.62 4.49 2jmcA4 PHE 37 HB3 0.03 0.01 -0.10 -0.04 3.06 2.95 2jmcA4 PHE 37 HD2 0.04 0.01 -0.20 -0.04 7.28 7.09 2jmcA4 PHE 37 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.23 2jmcA4 PHE 37 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 2jmcA4 PHE 37 HB2 -0.08 0.31 0.18 -0.04 3.15 3.52 2jmcA4 VAL 38 H 0.30 0.25 -0.10 -0.55 8.24 8.15 2jmcA4 VAL 38 HA -0.00 0.21 0.75 -0.75 4.13 4.34 2jmcA4 VAL 38 HB -0.46 0.03 -0.11 -0.04 2.12 1.54 2jmcA4 VAL 38 HG13 -0.30 0.02 -0.42 -0.04 0.97 0.23 2jmcA4 VAL 38 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.80 2jmcA4 PRO 39 HA -1.06 0.29 0.69 -0.51 4.44 3.84 2jmcA4 PRO 39 HB3 -1.31 0.08 0.20 -0.04 2.02 0.95 2jmcA4 PRO 39 HG3 -0.69 0.12 0.11 -0.04 2.03 1.52 2jmcA4 PRO 39 HD3 -0.83 0.19 0.15 -0.04 3.65 3.12 2jmcA4 PRO 39 HB2 -0.43 -0.05 0.11 -0.04 2.28 1.87 2jmcA4 PRO 39 HG2 -0.85 -0.04 0.12 -0.04 2.03 1.22 2jmcA4 PRO 39 HD2 -1.37 0.08 0.15 -0.04 3.68 2.50 2jmcA4 ALA 40 H -0.30 0.32 0.07 -0.55 8.40 7.96 2jmcA4 ALA 40 HA -0.15 0.05 0.28 -0.75 4.34 3.77 2jmcA4 ALA 40 HB3 -0.70 0.05 -0.01 -0.04 1.41 0.71 2jmcA4 ALA 41 H -0.20 0.03 -0.66 -0.55 8.40 7.03 2jmcA4 ALA 41 HA -0.09 0.10 0.42 -0.75 4.34 4.02 2jmcA4 ALA 41 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 2jmcA4 TYR 42 H 0.13 0.62 -0.25 -0.55 8.29 8.24 2jmcA4 TYR 42 HA -0.34 0.08 0.71 -0.75 4.56 4.26 2jmcA4 TYR 42 HB3 0.04 -0.01 -0.04 -0.04 2.98 2.93 2jmcA4 TYR 42 HD2 0.15 -0.11 -0.44 -0.04 7.15 6.70 2jmcA4 TYR 42 HE2 0.08 0.26 -0.12 -0.04 6.85 7.03 2jmcA4 TYR 42 HB2 -0.07 0.14 0.01 -0.04 3.06 3.10 2jmcA4 VAL 43 H -0.09 0.26 -0.33 -0.55 8.24 7.53 2jmcA4 VAL 43 HA -0.08 0.14 1.07 -0.75 4.13 4.49 2jmcA4 VAL 43 HB 0.07 -0.05 -0.03 -0.04 2.12 2.06 2jmcA4 VAL 43 HG13 0.03 -0.02 -0.33 -0.04 0.97 0.61 2jmcA4 VAL 43 HG23 0.06 0.05 -0.16 -0.04 0.95 0.85 2jmcA4 LYS 44 H 0.01 0.40 0.19 -0.55 8.42 8.47 2jmcA4 LYS 44 HA -0.08 0.10 0.60 -0.75 4.32 4.18 2jmcA4 LYS 44 HB3 -0.04 -0.03 -0.07 -0.04 1.79 1.61 2jmcA4 LYS 44 HG3 -0.12 0.05 0.19 -0.04 1.46 1.55 2jmcA4 LYS 44 HD3 -0.11 0.08 -0.03 -0.04 1.68 1.57 2jmcA4 LYS 44 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.80 2jmcA4 LYS 44 HB2 -0.11 0.02 -0.38 -0.04 1.87 1.36 2jmcA4 LYS 44 HG2 -0.04 0.01 0.08 -0.04 1.46 1.46 2jmcA4 LYS 44 HD2 -0.07 -0.04 0.01 -0.04 1.69 1.55 2jmcA4 LYS 44 HE2 -0.07 -0.01 -0.05 -0.04 2.99 2.82 2jmcA4 LYS 45 H 0.09 0.14 0.18 -0.55 8.42 8.27 2jmcA4 LYS 45 HA 0.17 0.21 0.70 -0.75 4.32 4.64 2jmcA4 LYS 45 HB3 0.12 0.03 0.00 -0.04 1.79 1.90 2jmcA4 LYS 45 HG3 0.56 0.01 0.07 -0.04 1.46 2.06 2jmcA4 LYS 45 HD3 0.03 -0.01 0.09 -0.04 1.68 1.76 2jmcA4 LYS 45 HE3 0.41 0.01 0.04 -0.04 2.99 3.41 2jmcA4 LYS 45 HB2 0.22 -0.02 0.19 -0.04 1.87 2.22 2jmcA4 LYS 45 HG2 0.17 0.14 0.18 -0.04 1.46 1.91 2jmcA4 LYS 45 HD2 0.10 0.00 0.06 -0.04 1.69 1.80 2jmcA4 LYS 45 HE2 0.06 0.00 0.03 -0.04 2.99 3.05 2jmcA4 LEU 46 H 0.06 0.26 0.22 -0.55 8.37 8.36 2jmcA4 LEU 46 HA 0.02 0.24 0.87 -0.75 4.35 4.73 2jmcA4 LEU 46 HB3 0.01 -0.01 0.04 -0.04 1.64 1.65 2jmcA4 LEU 46 HG 0.03 -0.06 -0.19 -0.04 1.64 1.38 2jmcA4 LEU 46 HD13 0.01 0.01 -0.12 -0.04 0.93 0.78 2jmcA4 LEU 46 HD23 0.01 0.05 -0.16 -0.04 0.89 0.75 2jmcA4 LEU 46 HB2 0.02 -0.06 -0.14 -0.04 1.64 1.42 2jmcA4 ASP 47 H 0.01 0.20 0.09 -0.55 8.40 8.15 2jmcA4 ASP 47 HA 0.01 0.11 0.81 -0.75 4.63 4.81 2jmcA4 ASP 47 HB3 0.01 0.01 0.14 -0.04 2.70 2.82 2jmcA4 ASP 47 HB2 0.01 0.05 0.01 -0.04 2.71 2.74 2jmcA4 SER 48 H 0.01 0.19 0.12 -0.55 8.46 8.23 2jmcA4 SER 48 HA 0.00 0.21 0.67 -0.75 4.49 4.62 2jmcA4 SER 48 HB3 -0.00 0.09 -0.01 -0.04 3.93 3.96 2jmcA4 SER 48 HB2 -0.00 -0.00 0.05 -0.04 3.95 3.96 2jmcA4 GLY 49 H 0.00 0.09 0.02 -0.55 8.43 7.99 2jmcA4 GLY 49 HA2 0.00 0.07 0.31 -0.51 4.01 3.88 2jmcA4 GLY 49 HA3 0.00 0.28 0.87 -0.51 4.01 4.65 2jmcA4 THR 50 H -0.00 0.12 -0.26 -0.55 8.28 7.59 2jmcA4 THR 50 HA -0.00 0.17 0.51 -0.75 4.39 4.31 2jmcA4 THR 50 HB -0.00 0.05 0.05 -0.04 4.32 4.38 2jmcA4 THR 50 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 2jmcA4 GLY 51 H -0.01 -0.21 0.05 -0.55 8.43 7.71 2jmcA4 GLY 51 HA2 -0.01 0.06 0.23 -0.51 4.01 3.78 2jmcA4 GLY 51 HA3 -0.01 0.22 0.74 -0.51 4.01 4.45 2jmcA4 LYS 52 H -0.01 -0.23 0.14 -0.55 8.42 7.76 2jmcA4 LYS 52 HA -0.02 0.24 0.62 -0.75 4.32 4.40 2jmcA4 LYS 52 HB3 -0.02 -0.06 0.10 -0.04 1.79 1.78 2jmcA4 LYS 52 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.42 2jmcA4 LYS 52 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 2jmcA4 LYS 52 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 2jmcA4 LYS 52 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.81 2jmcA4 LYS 52 HG2 -0.01 -0.03 -0.10 -0.04 1.46 1.27 2jmcA4 LYS 52 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 2jmcA4 LYS 52 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 2jmcA4 GLU 53 H -0.03 0.14 0.05 -0.55 8.60 8.21 2jmcA4 GLU 53 HA -0.05 0.19 0.90 -0.75 4.29 4.58 2jmcA4 GLU 53 HB3 -0.12 0.12 0.12 -0.04 1.99 2.07 2jmcA4 GLU 53 HG3 -0.08 0.01 -0.05 -0.04 2.34 2.19 2jmcA4 GLU 53 HB2 -0.08 -0.03 0.20 -0.04 2.09 2.14 2jmcA4 GLU 53 HG2 -0.05 -0.19 -0.45 -0.04 2.34 1.61 2jmcA4 LEU 54 H -0.01 0.21 0.10 -0.55 8.37 8.12 2jmcA4 LEU 54 HA -0.01 0.10 0.93 -0.75 4.35 4.61 2jmcA4 LEU 54 HB3 -0.00 0.03 -0.10 -0.04 1.64 1.53 2jmcA4 LEU 54 HG 0.00 0.01 -0.07 -0.04 1.64 1.54 2jmcA4 LEU 54 HD13 0.01 0.02 -0.21 -0.04 0.93 0.71 2jmcA4 LEU 54 HD23 -0.01 -0.03 -0.21 -0.04 0.89 0.60 2jmcA4 LEU 54 HB2 0.01 0.04 -0.10 -0.04 1.64 1.55 2jmcA4 VAL 55 H 0.02 0.23 0.01 -0.55 8.24 7.95 2jmcA4 VAL 55 HA 0.08 0.20 0.79 -0.75 4.13 4.45 2jmcA4 VAL 55 HB 0.15 -0.02 -0.10 -0.04 2.12 2.10 2jmcA4 VAL 55 HG13 0.33 -0.00 -0.31 -0.04 0.97 0.94 2jmcA4 VAL 55 HG23 0.07 -0.05 -0.13 -0.04 0.95 0.80 2jmcA4 LEU 56 H 0.03 0.40 0.20 -0.55 8.37 8.46 2jmcA4 LEU 56 HA 0.01 0.27 0.69 -0.75 4.35 4.58 2jmcA4 LEU 56 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 2jmcA4 LEU 56 HG -0.01 -0.01 -0.07 -0.04 1.64 1.50 2jmcA4 LEU 56 HD13 -0.03 -0.02 -0.41 -0.04 0.93 0.42 2jmcA4 LEU 56 HD23 0.00 -0.05 -0.07 -0.04 0.89 0.73 2jmcA4 LEU 56 HB2 0.00 -0.07 0.04 -0.04 1.64 1.57 2jmcA4 ALA 57 H 0.00 0.40 0.36 -0.55 8.40 8.62 2jmcA4 ALA 57 HA -0.02 0.22 0.86 -0.75 4.34 4.65 2jmcA4 ALA 57 HB3 0.04 -0.02 -0.05 -0.04 1.41 1.34 2jmcA4 LEU 58 H -0.20 0.53 0.29 -0.55 8.37 8.45 2jmcA4 LEU 58 HA -0.14 -0.01 0.50 -0.75 4.35 3.95 2jmcA4 LEU 58 HB3 -0.46 -0.06 0.00 -0.04 1.64 1.08 2jmcA4 LEU 58 HG -0.25 0.02 -0.27 -0.04 1.64 1.10 2jmcA4 LEU 58 HD13 -0.35 0.09 -0.21 -0.04 0.93 0.42 2jmcA4 LEU 58 HD23 -0.12 -0.04 -0.17 -0.04 0.89 0.52 2jmcA4 LEU 58 HB2 -1.29 0.07 -0.02 -0.04 1.64 0.37 2jmcA4 TYR 59 H -0.28 0.50 0.18 -0.55 8.29 8.13 2jmcA4 TYR 59 HA -0.06 0.17 0.93 -0.75 4.56 4.85 2jmcA4 TYR 59 HB3 -0.32 -0.02 0.14 -0.04 2.98 2.75 2jmcA4 TYR 59 HD2 -0.71 0.10 -0.26 -0.04 7.15 6.23 2jmcA4 TYR 59 HE2 -0.17 0.03 -0.02 -0.04 6.85 6.65 2jmcA4 TYR 59 HB2 -0.65 0.03 -0.04 -0.04 3.06 2.36 2jmcA4 ASP 60 H 0.18 0.13 0.15 -0.55 8.40 8.31 2jmcA4 ASP 60 HA 0.19 0.23 0.66 -0.75 4.63 4.95 2jmcA4 ASP 60 HB3 0.11 -0.03 0.19 -0.04 2.70 2.93 2jmcA4 ASP 60 HB2 0.10 -0.08 0.15 -0.04 2.71 2.84 2jmcA4 TYR 61 H 0.26 0.40 0.37 -0.55 8.29 8.77 2jmcA4 TYR 61 HA 0.10 0.22 0.86 -0.75 4.56 4.98 2jmcA4 TYR 61 HB3 0.06 -0.08 -0.01 -0.04 2.98 2.90 2jmcA4 TYR 61 HD2 -0.40 0.00 -0.20 -0.04 7.15 6.51 2jmcA4 TYR 61 HE2 0.02 -0.01 -0.18 -0.04 6.85 6.63 2jmcA4 TYR 61 HB2 -0.00 0.07 -0.19 -0.04 3.06 2.90 2jmcA4 GLN 62 H -1.09 0.25 0.12 -0.55 8.47 7.21 2jmcA4 GLN 62 HA 0.13 0.08 0.78 -0.75 4.36 4.60 2jmcA4 GLN 62 HB3 -0.13 -0.02 -0.01 -0.04 2.02 1.82 2jmcA4 GLN 62 HG3 -0.03 -0.02 -0.48 -0.04 2.39 1.83 2jmcA4 GLN 62 HE21 0.04 -0.00 -0.09 -0.04 6.97 6.87 2jmcA4 GLN 62 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.57 2jmcA4 GLN 62 HB2 -0.00 0.06 -0.09 -0.04 2.15 2.07 2jmcA4 GLN 62 HG2 -0.02 -0.02 -0.12 -0.04 2.40 2.20 2jmcA4 GLU 63 H 0.22 0.51 0.09 -0.55 8.60 8.87 2jmcA4 GLU 63 HA 0.23 0.19 0.95 -0.75 4.29 4.90 2jmcA4 GLU 63 HB3 0.21 -0.22 -0.11 -0.04 1.99 1.83 2jmcA4 GLU 63 HG3 0.33 0.27 -0.02 -0.04 2.34 2.88 2jmcA4 GLU 63 HB2 0.42 0.17 -0.01 -0.04 2.09 2.63 2jmcA4 GLU 63 HG2 0.60 0.03 0.03 -0.04 2.34 2.95 2jmcA4 SER 64 H 0.13 0.24 0.08 -0.55 8.46 8.36 2jmcA4 SER 64 HA 0.06 0.14 0.94 -0.75 4.49 4.88 2jmcA4 SER 64 HB3 0.04 0.05 -0.06 -0.04 3.93 3.92 2jmcA4 SER 64 HB2 0.04 -0.12 0.07 -0.04 3.95 3.90 2jmcA4 GLY 65 H 0.06 0.25 -0.07 -0.55 8.43 8.12 2jmcA4 GLY 65 HA2 0.04 0.03 0.43 -0.51 4.01 4.00 2jmcA4 GLY 65 HA3 0.04 0.04 0.40 -0.51 4.01 3.98 2jmcA4 ASP 66 H 0.05 0.15 0.19 -0.55 8.40 8.24 2jmcA4 ASP 66 HA 0.11 -0.13 0.43 -0.75 4.63 4.29 2jmcA4 ASP 66 HB3 0.03 0.10 0.13 -0.04 2.70 2.93 2jmcA4 ASP 66 HB2 0.09 -0.03 -0.00 -0.04 2.71 2.72 2jmcA4 ASN 67 H 0.14 0.04 0.26 -0.55 8.53 8.42 2jmcA4 ASN 67 HA -0.02 0.12 1.00 -0.75 4.76 5.10 2jmcA4 ASN 67 HB3 -0.11 -0.02 0.07 -0.04 2.79 2.70 2jmcA4 ASN 67 HD21 0.04 0.16 0.21 -0.04 7.03 7.40 2jmcA4 ASN 67 HD22 0.07 -0.24 0.08 -0.04 7.74 7.61 2jmcA4 ASN 67 HB2 -0.02 -0.06 0.11 -0.04 2.88 2.88 2jmcA4 ALA 68 H -0.20 0.14 0.13 -0.55 8.40 7.92 2jmcA4 ALA 68 HA -1.13 0.08 0.43 -0.75 4.34 2.95 2jmcA4 ALA 68 HB3 -0.38 0.01 0.01 -0.04 1.41 1.01 2jmcA4 PRO 69 HA -1.44 0.10 0.38 -0.51 4.44 2.97 2jmcA4 PRO 69 HB3 -1.69 0.04 -0.00 -0.04 2.02 0.33 2jmcA4 PRO 69 HG3 -0.25 0.02 0.03 -0.04 2.03 1.80 2jmcA4 PRO 69 HD3 -1.76 0.14 0.16 -0.04 3.65 2.15 2jmcA4 PRO 69 HB2 -0.89 0.06 0.11 -0.04 2.28 1.52 2jmcA4 PRO 69 HG2 -0.42 0.01 0.09 -0.04 2.03 1.67 2jmcA4 PRO 69 HD2 -1.14 0.05 0.14 -0.04 3.68 2.68 2jmcA4 SER 70 H -0.90 0.46 0.29 -0.55 8.46 7.76 2jmcA4 SER 70 HA -0.28 0.11 0.58 -0.75 4.49 4.15 2jmcA4 SER 70 HB3 -0.18 -0.02 0.07 -0.04 3.93 3.76 2jmcA4 SER 70 HB2 -0.39 0.07 0.09 -0.04 3.95 3.68 2jmcA4 TYR 71 H -0.83 0.06 -0.23 -0.55 8.29 6.75 2jmcA4 TYR 71 HA 0.01 0.17 0.81 -0.75 4.56 4.79 2jmcA4 TYR 71 HB3 -0.01 0.01 -0.07 -0.04 2.98 2.88 2jmcA4 TYR 71 HD2 0.08 0.07 -0.31 -0.04 7.15 6.95 2jmcA4 TYR 71 HE2 -0.15 -0.00 -0.06 -0.04 6.85 6.59 2jmcA4 TYR 71 HB2 0.07 0.01 0.09 -0.04 3.06 3.19 2jmcA4 SER 72 H 0.28 0.07 0.09 -0.55 8.46 8.36 2jmcA4 SER 72 HA 0.41 0.07 0.44 -0.75 4.49 4.66 2jmcA4 SER 72 HB3 0.16 -0.04 0.09 -0.04 3.93 4.09 2jmcA4 SER 72 HB2 0.16 0.15 0.02 -0.04 3.95 4.24 2jmcA4 PRO 73 HA -0.02 0.08 0.43 -0.51 4.44 4.42 2jmcA4 PRO 73 HB3 -1.05 0.06 0.19 -0.04 2.02 1.18 2jmcA4 PRO 73 HG3 -0.17 -0.00 0.16 -0.04 2.03 1.98 2jmcA4 PRO 73 HD3 0.31 0.10 0.19 -0.04 3.65 4.21 2jmcA4 PRO 73 HB2 -0.32 0.09 0.04 -0.04 2.28 2.06 2jmcA4 PRO 73 HG2 -0.04 0.03 0.08 -0.04 2.03 2.07 2jmcA4 PRO 73 HD2 0.15 0.04 0.22 -0.04 3.68 4.05 2jmcA4 PRO 74 HA 0.06 0.09 0.42 -0.51 4.44 4.50 2jmcA4 PRO 74 HB3 0.04 -0.00 0.10 -0.04 2.02 2.12 2jmcA4 PRO 74 HG3 0.09 0.02 0.08 -0.04 2.03 2.18 2jmcA4 PRO 74 HD3 0.24 0.16 0.19 -0.04 3.65 4.21 2jmcA4 PRO 74 HB2 0.09 0.11 -0.05 -0.04 2.28 2.40 2jmcA4 PRO 74 HG2 -0.35 0.01 0.03 -0.04 2.03 1.68 2jmcA4 PRO 74 HD2 -0.50 0.00 0.24 -0.04 3.68 3.38 2jmcA4 PRO 75 HA 0.05 0.08 0.46 -0.51 4.44 4.51 2jmcA4 PRO 75 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 2jmcA4 PRO 75 HG3 0.01 -0.00 0.10 -0.04 2.03 2.09 2jmcA4 PRO 75 HD3 0.04 0.14 0.20 -0.04 3.65 3.98 2jmcA4 PRO 75 HB2 -0.01 0.10 0.03 -0.04 2.28 2.36 2jmcA4 PRO 75 HG2 0.03 0.02 0.13 -0.04 2.03 2.17 2jmcA4 PRO 75 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 2jmcA4 PRO 76 HA -0.62 0.09 0.35 -0.51 4.44 3.74 2jmcA4 PRO 76 HB3 -0.41 0.06 0.02 -0.04 2.02 1.65 2jmcA4 PRO 76 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 2jmcA4 PRO 76 HD3 0.07 0.24 0.21 -0.04 3.65 4.13 2jmcA4 PRO 76 HB2 -1.08 -0.03 -0.00 -0.04 2.28 1.13 2jmcA4 PRO 76 HG2 -0.18 -0.02 0.00 -0.04 2.03 1.79 2jmcA4 PRO 76 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 2jmcA4 PRO 77 HA -0.20 0.13 0.25 -0.51 4.44 4.11 2jmcA4 PRO 77 HB3 -0.18 0.02 0.10 -0.04 2.02 1.92 2jmcA4 PRO 77 HG3 -0.29 -0.02 0.12 -0.04 2.03 1.79 2jmcA4 PRO 77 HD3 -0.67 0.14 0.16 -0.04 3.65 3.23 2jmcA4 PRO 77 HB2 -0.21 0.02 0.09 -0.04 2.28 2.14 2jmcA4 PRO 77 HG2 -0.75 0.06 0.06 -0.04 2.03 1.36 2jmcA4 PRO 77 HD2 -2.23 0.12 0.14 -0.04 3.68 1.68