============================================================================= 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 -5.764 3.861 -6.499 -99.200 -91.000 TRP6 26 1.020 -3.568 4.720 -6.410 -99.200 -91.000 TRP 27 1.040 -7.174 -3.399 -1.359 -99.200 -91.000 TRP6 27 1.020 -6.709 -5.652 -0.837 -99.200 -91.000 PHE 37 1.000 -6.755 5.990 0.737 -99.200 -91.000 TYR 42 0.840 2.805 -0.352 -8.489 -99.200 -91.000 TYR 59 0.840 3.802 -5.309 -9.403 -99.200 -91.000 TYR 61 0.840 2.259 4.190 -4.849 -99.200 -91.000 TYR 71 0.840 -4.108 9.561 -8.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmcA17 GLY 1 HA2 0.01 -0.08 0.15 -0.51 4.01 3.59 2jmcA17 GLY 1 HA3 0.01 -0.14 0.20 -0.51 4.01 3.56 2jmcA17 ALA 2 H 0.01 0.01 0.02 -0.55 8.40 7.90 2jmcA17 ALA 2 HA 0.01 -0.00 0.28 -0.75 4.34 3.88 2jmcA17 ALA 2 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2jmcA17 MET 3 H 0.02 0.01 0.12 -0.55 8.47 8.07 2jmcA17 MET 3 HA 0.02 0.06 0.54 -0.75 4.52 4.38 2jmcA17 MET 3 HB3 0.03 0.38 0.08 -0.04 2.03 2.48 2jmcA17 MET 3 HG3 0.02 -0.03 0.04 -0.04 2.56 2.55 2jmcA17 MET 3 HE3 0.02 -0.01 0.02 -0.04 2.10 2.08 2jmcA17 MET 3 HB2 0.03 -0.11 0.20 -0.04 2.15 2.23 2jmcA17 MET 3 HG2 0.02 -0.03 0.08 -0.04 2.63 2.66 2jmcA17 GLY 4 H 0.02 0.06 0.07 -0.55 8.43 8.03 2jmcA17 GLY 4 HA2 0.02 0.00 0.35 -0.51 4.01 3.87 2jmcA17 GLY 4 HA3 0.03 0.04 0.24 -0.51 4.01 3.81 2jmcA17 PRO 5 HA 0.02 0.16 0.36 -0.51 4.44 4.47 2jmcA17 PRO 5 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2jmcA17 PRO 5 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2jmcA17 PRO 5 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 2jmcA17 PRO 5 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 2jmcA17 PRO 5 HG2 0.02 0.00 0.08 -0.04 2.03 2.09 2jmcA17 PRO 5 HD2 0.02 0.09 0.22 -0.04 3.68 3.96 2jmcA17 ARG 6 H 0.03 0.08 -0.20 -0.55 8.46 7.81 2jmcA17 ARG 6 HA 0.02 0.22 0.95 -0.75 4.34 4.78 2jmcA17 ARG 6 HB3 0.02 0.02 0.01 -0.04 1.80 1.81 2jmcA17 ARG 6 HG3 0.03 0.08 0.18 -0.04 1.67 1.92 2jmcA17 ARG 6 HD3 0.01 0.02 0.06 -0.04 3.22 3.27 2jmcA17 ARG 6 HB2 0.02 0.00 0.11 -0.04 1.90 1.99 2jmcA17 ARG 6 HG2 0.03 -0.09 0.29 -0.04 1.67 1.86 2jmcA17 ARG 6 HD2 0.02 0.01 0.09 -0.04 3.22 3.30 2jmcA17 GLU 7 H 0.04 0.25 0.05 -0.55 8.60 8.39 2jmcA17 GLU 7 HA 0.07 -0.09 0.99 -0.75 4.29 4.50 2jmcA17 GLU 7 HB3 0.05 0.03 0.10 -0.04 1.99 2.13 2jmcA17 GLU 7 HG3 0.04 -0.07 0.16 -0.04 2.34 2.43 2jmcA17 GLU 7 HB2 0.06 0.11 0.04 -0.04 2.09 2.26 2jmcA17 GLU 7 HG2 0.03 0.09 -0.05 -0.04 2.34 2.37 2jmcA17 VAL 8 H 0.10 0.12 0.01 -0.55 8.24 7.92 2jmcA17 VAL 8 HA 0.06 0.12 0.66 -0.75 4.13 4.22 2jmcA17 VAL 8 HB 0.05 -0.09 -0.63 -0.04 2.12 1.40 2jmcA17 VAL 8 HG13 0.10 -0.00 -0.28 -0.04 0.97 0.75 2jmcA17 VAL 8 HG23 0.04 0.13 -0.17 -0.04 0.95 0.91 2jmcA17 THR 9 H 0.08 0.21 0.15 -0.55 8.28 8.17 2jmcA17 THR 9 HA 0.20 0.12 0.80 -0.75 4.39 4.75 2jmcA17 THR 9 HB 0.10 0.16 0.08 -0.04 4.32 4.62 2jmcA17 THR 9 HG23 0.07 0.00 -0.19 -0.04 1.22 1.07 2jmcA17 MET 10 H 0.20 0.33 0.11 -0.55 8.47 8.57 2jmcA17 MET 10 HA 0.08 0.15 0.94 -0.75 4.52 4.94 2jmcA17 MET 10 HB3 0.09 0.07 -0.03 -0.04 2.03 2.11 2jmcA17 MET 10 HG3 0.02 0.06 -0.21 -0.04 2.56 2.39 2jmcA17 MET 10 HE3 0.03 0.04 -0.38 -0.04 2.10 1.75 2jmcA17 MET 10 HB2 0.19 0.00 0.06 -0.04 2.15 2.37 2jmcA17 MET 10 HG2 0.11 -0.07 -0.22 -0.04 2.63 2.42 2jmcA17 LYS 11 H 0.06 0.15 0.11 -0.55 8.42 8.19 2jmcA17 LYS 11 HA 0.08 0.13 0.84 -0.75 4.32 4.61 2jmcA17 LYS 11 HB3 0.04 0.04 -0.16 -0.04 1.79 1.67 2jmcA17 LYS 11 HG3 0.04 -0.01 -0.05 -0.04 1.46 1.39 2jmcA17 LYS 11 HD3 0.03 0.11 -0.09 -0.04 1.68 1.69 2jmcA17 LYS 11 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2jmcA17 LYS 11 HB2 0.05 -0.03 -0.01 -0.04 1.87 1.83 2jmcA17 LYS 11 HG2 0.05 -0.02 0.04 -0.04 1.46 1.49 2jmcA17 LYS 11 HD2 0.03 -0.02 -0.09 -0.04 1.69 1.56 2jmcA17 LYS 11 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.94 2jmcA17 LYS 12 H 0.06 0.07 -0.01 -0.55 8.42 7.99 2jmcA17 LYS 12 HA 0.03 0.32 0.19 -0.75 4.32 4.12 2jmcA17 LYS 12 HB3 0.04 -0.06 0.11 -0.04 1.79 1.83 2jmcA17 LYS 12 HG3 0.03 0.22 0.01 -0.04 1.46 1.68 2jmcA17 LYS 12 HD3 0.06 -0.13 0.06 -0.04 1.68 1.62 2jmcA17 LYS 12 HE3 0.12 0.19 0.15 -0.04 2.99 3.42 2jmcA17 LYS 12 HB2 0.06 -0.08 0.02 -0.04 1.87 1.83 2jmcA17 LYS 12 HG2 0.03 -0.10 -0.04 -0.04 1.46 1.31 2jmcA17 LYS 12 HD2 0.13 0.01 0.20 -0.04 1.69 1.99 2jmcA17 LYS 12 HE2 0.05 -0.10 0.05 -0.04 2.99 2.95 2jmcA17 GLY 13 H 0.01 0.67 0.45 -0.55 8.43 9.02 2jmcA17 GLY 13 HA2 0.00 -0.05 0.34 -0.51 4.01 3.79 2jmcA17 GLY 13 HA3 0.01 0.12 0.75 -0.51 4.01 4.38 2jmcA17 ASP 14 H 0.01 0.12 0.33 -0.55 8.40 8.32 2jmcA17 ASP 14 HA 0.02 0.16 0.96 -0.75 4.63 5.02 2jmcA17 ASP 14 HB3 0.03 -0.05 0.03 -0.04 2.70 2.67 2jmcA17 ASP 14 HB2 0.03 0.20 -0.02 -0.04 2.71 2.88 2jmcA17 ILE 15 H 0.01 0.18 0.11 -0.55 8.25 8.01 2jmcA17 ILE 15 HA 0.01 0.15 0.63 -0.75 4.18 4.22 2jmcA17 ILE 15 HB 0.01 0.00 0.18 -0.04 1.89 2.04 2jmcA17 ILE 15 HG13 0.01 -0.03 -0.12 -0.04 1.21 1.03 2jmcA17 ILE 15 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 2jmcA17 ILE 15 HD13 0.01 0.01 -0.01 -0.04 0.88 0.84 2jmcA17 ILE 15 HG12 0.01 -0.00 -0.12 -0.04 1.49 1.34 2jmcA17 LEU 16 H 0.02 0.63 0.22 -0.55 8.37 8.70 2jmcA17 LEU 16 HA 0.01 0.09 0.94 -0.75 4.35 4.63 2jmcA17 LEU 16 HB3 0.01 0.35 0.09 -0.04 1.64 2.05 2jmcA17 LEU 16 HG 0.03 -0.17 -0.30 -0.04 1.64 1.16 2jmcA17 LEU 16 HD13 0.03 0.04 -0.01 -0.04 0.93 0.95 2jmcA17 LEU 16 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.81 2jmcA17 LEU 16 HB2 0.02 0.00 0.03 -0.04 1.64 1.65 2jmcA17 THR 17 H -0.01 0.15 0.17 -0.55 8.28 8.04 2jmcA17 THR 17 HA -0.02 0.03 0.43 -0.75 4.39 4.07 2jmcA17 THR 17 HB -0.03 -0.14 0.15 -0.04 4.32 4.25 2jmcA17 THR 17 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.95 2jmcA17 LEU 18 H -0.05 0.57 0.36 -0.55 8.37 8.70 2jmcA17 LEU 18 HA -0.07 0.14 0.39 -0.75 4.35 4.05 2jmcA17 LEU 18 HB3 -0.13 -0.08 0.00 -0.04 1.64 1.38 2jmcA17 LEU 18 HG -0.23 -0.03 -0.09 -0.04 1.64 1.24 2jmcA17 LEU 18 HD13 -0.45 0.02 0.01 -0.04 0.93 0.47 2jmcA17 LEU 18 HD23 -0.41 0.06 -0.15 -0.04 0.89 0.35 2jmcA17 LEU 18 HB2 -0.06 -0.15 -0.56 -0.04 1.64 0.83 2jmcA17 LEU 19 H -0.09 0.51 0.34 -0.55 8.37 8.59 2jmcA17 LEU 19 HA -0.12 -0.05 0.19 -0.75 4.35 3.62 2jmcA17 LEU 19 HB3 -0.17 -0.11 -0.14 -0.04 1.64 1.18 2jmcA17 LEU 19 HG -0.09 -0.02 -0.07 -0.04 1.64 1.42 2jmcA17 LEU 19 HD13 -0.06 0.05 -0.07 -0.04 0.93 0.80 2jmcA17 LEU 19 HD23 -0.10 -0.02 -0.35 -0.04 0.89 0.38 2jmcA17 LEU 19 HB2 -0.12 0.11 -0.78 -0.04 1.64 0.80 2jmcA17 ASN 20 H -0.15 0.03 0.05 -0.55 8.53 7.92 2jmcA17 ASN 20 HA -0.15 0.02 0.40 -0.75 4.76 4.28 2jmcA17 ASN 20 HB3 -0.08 -0.03 0.10 -0.04 2.79 2.73 2jmcA17 ASN 20 HD21 -0.04 0.03 0.02 -0.04 7.03 7.00 2jmcA17 ASN 20 HD22 -0.07 -0.01 0.05 -0.04 7.74 7.67 2jmcA17 ASN 20 HB2 -0.13 -0.01 0.16 -0.04 2.88 2.86 2jmcA17 SER 21 H -0.29 0.15 0.22 -0.55 8.46 7.99 2jmcA17 SER 21 HA -0.33 0.01 0.83 -0.75 4.49 4.24 2jmcA17 SER 21 HB3 -1.52 0.09 0.05 -0.04 3.93 2.51 2jmcA17 SER 21 HB2 -2.18 0.06 0.17 -0.04 3.95 1.96 2jmcA17 THR 22 H -0.04 -0.04 -0.43 -0.55 8.28 7.23 2jmcA17 THR 22 HA 0.04 0.01 0.32 -0.75 4.39 4.00 2jmcA17 THR 22 HB 0.10 0.03 -0.04 -0.04 4.32 4.36 2jmcA17 THR 22 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23 2jmcA17 ASN 23 H 0.26 -0.00 -0.17 -0.55 8.53 8.07 2jmcA17 ASN 23 HA 0.19 -0.03 0.45 -0.75 4.76 4.61 2jmcA17 ASN 23 HB3 0.41 -0.24 0.07 -0.04 2.79 2.99 2jmcA17 ASN 23 HD21 0.37 -0.20 0.07 -0.04 7.03 7.24 2jmcA17 ASN 23 HD22 0.08 0.16 0.06 -0.04 7.74 8.00 2jmcA17 ASN 23 HB2 0.38 0.05 0.17 -0.04 2.88 3.43 2jmcA17 LYS 24 H 0.20 0.02 0.22 -0.55 8.42 8.30 2jmcA17 LYS 24 HA 0.26 0.29 0.73 -0.75 4.32 4.85 2jmcA17 LYS 24 HB3 0.12 0.02 0.15 -0.04 1.79 2.03 2jmcA17 LYS 24 HG3 0.02 0.06 -0.30 -0.04 1.46 1.20 2jmcA17 LYS 24 HD3 0.06 0.02 0.03 -0.04 1.68 1.74 2jmcA17 LYS 24 HE3 0.07 -0.03 0.03 -0.04 2.99 3.01 2jmcA17 LYS 24 HB2 0.08 0.04 0.09 -0.04 1.87 2.04 2jmcA17 LYS 24 HG2 0.10 -0.17 0.14 -0.04 1.46 1.48 2jmcA17 LYS 24 HD2 0.03 0.02 -0.02 -0.04 1.69 1.67 2jmcA17 LYS 24 HE2 0.06 0.01 0.02 -0.04 2.99 3.04 2jmcA17 ASP 25 H 0.16 0.04 0.13 -0.55 8.40 8.19 2jmcA17 ASP 25 HA -0.13 0.16 0.60 -0.75 4.63 4.50 2jmcA17 ASP 25 HB3 -0.09 0.03 0.12 -0.04 2.70 2.72 2jmcA17 ASP 25 HB2 0.25 0.02 0.09 -0.04 2.71 3.02 2jmcA17 TRP 26 H 0.35 0.01 -0.40 -0.55 7.97 7.39 2jmcA17 TRP 26 HA 0.09 0.14 0.91 -0.75 4.62 5.01 2jmcA17 TRP 26 HB3 0.22 0.00 -0.19 -0.04 3.23 3.22 2jmcA17 TRP 26 HD1 0.04 -0.13 -0.19 -0.04 7.22 6.90 2jmcA17 TRP 26 HE1 0.13 0.18 -0.12 -0.04 10.20 10.35 2jmcA17 TRP 26 HE3 0.06 -0.07 -0.65 -0.04 7.59 6.89 2jmcA17 TRP 26 HZ2 0.37 0.27 -0.37 -0.04 7.44 7.66 2jmcA17 TRP 26 HZ3 0.12 0.09 -0.09 -0.04 7.13 7.20 2jmcA17 TRP 26 HH2 0.36 0.02 -0.03 -0.04 7.19 7.50 2jmcA17 TRP 26 HB2 0.13 -0.07 0.04 -0.04 3.23 3.28 2jmcA17 TRP 27 H 0.27 0.48 0.19 -0.55 7.97 8.36 2jmcA17 TRP 27 HA 0.10 0.16 0.91 -0.75 4.62 5.04 2jmcA17 TRP 27 HB3 -0.01 0.07 -0.17 -0.04 3.23 3.08 2jmcA17 TRP 27 HD1 0.09 0.20 -0.35 -0.04 7.22 7.11 2jmcA17 TRP 27 HE1 0.03 0.10 0.10 -0.04 10.20 10.40 2jmcA17 TRP 27 HE3 -0.02 -0.02 -0.14 -0.04 7.59 7.37 2jmcA17 TRP 27 HZ2 0.01 -0.02 0.02 -0.04 7.44 7.41 2jmcA17 TRP 27 HZ3 -0.02 -0.09 -0.05 -0.04 7.13 6.94 2jmcA17 TRP 27 HH2 -0.01 -0.06 0.02 -0.04 7.19 7.11 2jmcA17 TRP 27 HB2 -0.01 -0.09 -0.01 -0.04 3.23 3.09 2jmcA17 LYS 28 H 0.03 0.36 0.12 -0.55 8.42 8.38 2jmcA17 LYS 28 HA -0.17 0.05 0.48 -0.75 4.32 3.93 2jmcA17 LYS 28 HB3 -0.27 -0.17 -0.22 -0.04 1.79 1.08 2jmcA17 LYS 28 HG3 -1.13 -0.05 -0.29 -0.04 1.46 -0.05 2jmcA17 LYS 28 HD3 -0.26 -0.14 -0.10 -0.04 1.68 1.15 2jmcA17 LYS 28 HE3 -0.42 -0.02 -0.18 -0.04 2.99 2.33 2jmcA17 LYS 28 HB2 -0.53 0.09 0.10 -0.04 1.87 1.49 2jmcA17 LYS 28 HG2 -0.34 0.01 -0.18 -0.04 1.46 0.92 2jmcA17 LYS 28 HD2 -0.46 0.02 -0.04 -0.04 1.69 1.17 2jmcA17 LYS 28 HE2 -0.19 -0.03 -0.15 -0.04 2.99 2.58 2jmcA17 VAL 29 H -0.08 0.52 0.28 -0.55 8.24 8.41 2jmcA17 VAL 29 HA -0.05 0.11 0.84 -0.75 4.13 4.28 2jmcA17 VAL 29 HB 0.01 0.03 -0.10 -0.04 2.12 2.02 2jmcA17 VAL 29 HG13 0.06 0.11 -0.38 -0.04 0.97 0.73 2jmcA17 VAL 29 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.75 2jmcA17 GLU 30 H -0.04 0.31 0.17 -0.55 8.60 8.50 2jmcA17 GLU 30 HA -0.02 0.09 0.79 -0.75 4.29 4.39 2jmcA17 GLU 30 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.96 2jmcA17 GLU 30 HG3 -0.01 -0.08 -0.36 -0.04 2.34 1.85 2jmcA17 GLU 30 HB2 -0.04 -0.01 -0.05 -0.04 2.09 1.95 2jmcA17 GLU 30 HG2 -0.01 -0.09 -0.36 -0.04 2.34 1.84 2jmcA17 VAL 31 H 0.00 0.34 -0.02 -0.55 8.24 8.01 2jmcA17 VAL 31 HA 0.01 0.11 0.85 -0.75 4.13 4.35 2jmcA17 VAL 31 HB 0.03 0.07 0.32 -0.04 2.12 2.49 2jmcA17 VAL 31 HG13 0.03 -0.02 0.07 -0.04 0.97 1.01 2jmcA17 VAL 31 HG23 0.04 0.01 -0.24 -0.04 0.95 0.72 2jmcA17 ASN 32 H 0.00 0.19 0.02 -0.55 8.53 8.19 2jmcA17 ASN 32 HA 0.00 0.04 0.42 -0.75 4.76 4.47 2jmcA17 ASN 32 HB3 0.01 0.03 0.09 -0.04 2.79 2.87 2jmcA17 ASN 32 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 2jmcA17 ASN 32 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2jmcA17 ASN 32 HB2 0.01 0.13 0.25 -0.04 2.88 3.22 2jmcA17 ASP 33 H 0.01 0.57 0.53 -0.55 8.40 8.95 2jmcA17 ASP 33 HA 0.00 0.15 0.74 -0.75 4.63 4.76 2jmcA17 ASP 33 HB3 0.01 -0.00 0.15 -0.04 2.70 2.81 2jmcA17 ASP 33 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 2jmcA17 ARG 34 H 0.01 0.52 0.15 -0.55 8.46 8.59 2jmcA17 ARG 34 HA 0.01 0.17 0.95 -0.75 4.34 4.72 2jmcA17 ARG 34 HB3 0.03 -0.01 -0.25 -0.04 1.80 1.53 2jmcA17 ARG 34 HG3 0.02 -0.20 -0.15 -0.04 1.67 1.30 2jmcA17 ARG 34 HD3 0.03 0.31 0.14 -0.04 3.22 3.67 2jmcA17 ARG 34 HB2 0.03 -0.01 0.11 -0.04 1.90 1.99 2jmcA17 ARG 34 HG2 0.02 0.04 -0.07 -0.04 1.67 1.62 2jmcA17 ARG 34 HD2 0.03 -0.05 0.10 -0.04 3.22 3.25 2jmcA17 GLN 35 H 0.01 0.23 0.10 -0.55 8.47 8.26 2jmcA17 GLN 35 HA -0.01 0.31 1.01 -0.75 4.36 4.93 2jmcA17 GLN 35 HB3 -0.05 0.00 -0.10 -0.04 2.02 1.83 2jmcA17 GLN 35 HG3 -0.02 0.06 -0.11 -0.04 2.39 2.28 2jmcA17 GLN 35 HE21 -0.06 0.01 -0.13 -0.04 6.97 6.75 2jmcA17 GLN 35 HE22 -0.05 0.00 -0.09 -0.04 7.69 7.51 2jmcA17 GLN 35 HB2 -0.05 0.03 -0.13 -0.04 2.15 1.95 2jmcA17 GLN 35 HG2 -0.02 -0.11 -0.51 -0.04 2.40 1.72 2jmcA17 GLY 36 H -0.06 0.45 0.17 -0.55 8.43 8.45 2jmcA17 GLY 36 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2jmcA17 GLY 36 HA3 0.06 0.09 0.40 -0.51 4.01 4.05 2jmcA17 PHE 37 H 0.26 0.08 0.14 -0.55 8.34 8.27 2jmcA17 PHE 37 HA 0.11 0.04 0.48 -0.75 4.62 4.50 2jmcA17 PHE 37 HB3 0.07 -0.02 -0.10 -0.04 3.06 2.96 2jmcA17 PHE 37 HD2 0.04 0.02 -0.14 -0.04 7.28 7.16 2jmcA17 PHE 37 HE2 -0.00 -0.03 -0.11 -0.04 7.38 7.20 2jmcA17 PHE 37 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.18 2jmcA17 PHE 37 HB2 -0.06 0.23 0.19 -0.04 3.15 3.46 2jmcA17 VAL 38 H 0.30 0.29 -0.10 -0.55 8.24 8.19 2jmcA17 VAL 38 HA -0.04 0.18 0.70 -0.75 4.13 4.21 2jmcA17 VAL 38 HB -0.49 0.03 -0.11 -0.04 2.12 1.51 2jmcA17 VAL 38 HG13 -0.38 0.01 -0.32 -0.04 0.97 0.24 2jmcA17 VAL 38 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 2jmcA17 PRO 39 HA -0.98 0.32 0.72 -0.51 4.44 3.99 2jmcA17 PRO 39 HB3 -1.24 0.05 0.20 -0.04 2.02 0.99 2jmcA17 PRO 39 HG3 -0.66 0.12 0.11 -0.04 2.03 1.56 2jmcA17 PRO 39 HD3 -0.71 0.17 0.15 -0.04 3.65 3.22 2jmcA17 PRO 39 HB2 -0.39 -0.05 0.12 -0.04 2.28 1.91 2jmcA17 PRO 39 HG2 -0.77 -0.04 0.12 -0.04 2.03 1.30 2jmcA17 PRO 39 HD2 -1.26 0.09 0.15 -0.04 3.68 2.62 2jmcA17 ALA 40 H -0.31 0.42 0.13 -0.55 8.40 8.09 2jmcA17 ALA 40 HA -0.18 0.05 0.26 -0.75 4.34 3.71 2jmcA17 ALA 40 HB3 -0.75 0.04 0.00 -0.04 1.41 0.66 2jmcA17 ALA 41 H -0.19 0.03 -0.65 -0.55 8.40 7.04 2jmcA17 ALA 41 HA -0.10 0.09 0.43 -0.75 4.34 4.01 2jmcA17 ALA 41 HB3 0.08 -0.00 0.03 -0.04 1.41 1.48 2jmcA17 TYR 42 H 0.15 0.62 -0.20 -0.55 8.29 8.31 2jmcA17 TYR 42 HA -0.42 0.07 0.63 -0.75 4.56 4.09 2jmcA17 TYR 42 HB3 0.04 -0.02 -0.08 -0.04 2.98 2.88 2jmcA17 TYR 42 HD2 0.15 -0.11 -0.42 -0.04 7.15 6.73 2jmcA17 TYR 42 HE2 0.09 0.28 -0.08 -0.04 6.85 7.09 2jmcA17 TYR 42 HB2 -0.06 0.14 -0.00 -0.04 3.06 3.10 2jmcA17 VAL 43 H -0.11 0.31 -0.44 -0.55 8.24 7.44 2jmcA17 VAL 43 HA -0.09 0.08 1.06 -0.75 4.13 4.43 2jmcA17 VAL 43 HB 0.06 -0.07 -0.01 -0.04 2.12 2.05 2jmcA17 VAL 43 HG13 0.03 0.01 -0.31 -0.04 0.97 0.65 2jmcA17 VAL 43 HG23 0.02 0.00 -0.17 -0.04 0.95 0.76 2jmcA17 LYS 44 H 0.00 0.42 0.19 -0.55 8.42 8.48 2jmcA17 LYS 44 HA -0.09 0.08 0.56 -0.75 4.32 4.12 2jmcA17 LYS 44 HB3 -0.04 -0.05 -0.09 -0.04 1.79 1.57 2jmcA17 LYS 44 HG3 -0.11 0.07 0.17 -0.04 1.46 1.55 2jmcA17 LYS 44 HD3 -0.09 0.04 -0.01 -0.04 1.68 1.58 2jmcA17 LYS 44 HE3 -0.03 0.05 -0.06 -0.04 2.99 2.90 2jmcA17 LYS 44 HB2 -0.12 0.07 -0.40 -0.04 1.87 1.39 2jmcA17 LYS 44 HG2 -0.04 -0.01 0.11 -0.04 1.46 1.48 2jmcA17 LYS 44 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.57 2jmcA17 LYS 44 HE2 -0.07 -0.01 -0.09 -0.04 2.99 2.78 2jmcA17 LYS 45 H 0.08 0.13 0.18 -0.55 8.42 8.26 2jmcA17 LYS 45 HA 0.16 0.21 0.71 -0.75 4.32 4.64 2jmcA17 LYS 45 HB3 0.11 0.04 0.02 -0.04 1.79 1.92 2jmcA17 LYS 45 HG3 0.49 0.00 0.07 -0.04 1.46 1.99 2jmcA17 LYS 45 HD3 0.04 -0.01 0.09 -0.04 1.68 1.76 2jmcA17 LYS 45 HE3 0.41 0.01 0.04 -0.04 2.99 3.41 2jmcA17 LYS 45 HB2 0.20 -0.03 0.19 -0.04 1.87 2.20 2jmcA17 LYS 45 HG2 0.15 0.14 0.19 -0.04 1.46 1.91 2jmcA17 LYS 45 HD2 0.09 0.00 0.06 -0.04 1.69 1.81 2jmcA17 LYS 45 HE2 0.08 0.01 0.04 -0.04 2.99 3.07 2jmcA17 LEU 46 H 0.05 0.25 0.19 -0.55 8.37 8.32 2jmcA17 LEU 46 HA 0.02 0.25 0.87 -0.75 4.35 4.73 2jmcA17 LEU 46 HB3 0.01 -0.04 0.09 -0.04 1.64 1.66 2jmcA17 LEU 46 HG 0.03 -0.01 -0.23 -0.04 1.64 1.38 2jmcA17 LEU 46 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 2jmcA17 LEU 46 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 2jmcA17 LEU 46 HB2 0.02 -0.04 -0.13 -0.04 1.64 1.45 2jmcA17 ASP 47 H 0.01 0.19 0.10 -0.55 8.40 8.15 2jmcA17 ASP 47 HA 0.01 0.14 0.90 -0.75 4.63 4.92 2jmcA17 ASP 47 HB3 0.01 0.03 -0.02 -0.04 2.70 2.68 2jmcA17 ASP 47 HB2 0.01 0.02 0.10 -0.04 2.71 2.79 2jmcA17 SER 48 H 0.01 0.13 0.15 -0.55 8.46 8.20 2jmcA17 SER 48 HA 0.00 0.28 0.91 -0.75 4.49 4.93 2jmcA17 SER 48 HB3 -0.00 0.07 -0.06 -0.04 3.93 3.89 2jmcA17 SER 48 HB2 -0.00 -0.18 -0.04 -0.04 3.95 3.68 2jmcA17 GLY 49 H 0.00 0.07 0.09 -0.55 8.43 8.05 2jmcA17 GLY 49 HA2 0.00 0.08 0.36 -0.51 4.01 3.95 2jmcA17 GLY 49 HA3 0.00 0.22 0.71 -0.51 4.01 4.43 2jmcA17 THR 50 H -0.00 0.37 -0.16 -0.55 8.28 7.94 2jmcA17 THR 50 HA -0.00 0.09 0.35 -0.75 4.39 4.08 2jmcA17 THR 50 HB -0.00 0.05 0.10 -0.04 4.32 4.43 2jmcA17 THR 50 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 2jmcA17 GLY 51 H -0.01 -0.21 -0.35 -0.55 8.43 7.32 2jmcA17 GLY 51 HA2 -0.01 0.05 0.22 -0.51 4.01 3.76 2jmcA17 GLY 51 HA3 -0.01 0.24 0.89 -0.51 4.01 4.62 2jmcA17 LYS 52 H -0.01 -0.25 0.01 -0.55 8.42 7.62 2jmcA17 LYS 52 HA -0.02 0.16 0.36 -0.75 4.32 4.07 2jmcA17 LYS 52 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.72 2jmcA17 LYS 52 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 2jmcA17 LYS 52 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 2jmcA17 LYS 52 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 2jmcA17 LYS 52 HB2 -0.01 -0.08 0.02 -0.04 1.87 1.76 2jmcA17 LYS 52 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.33 2jmcA17 LYS 52 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 2jmcA17 LYS 52 HE2 -0.02 0.03 -0.11 -0.04 2.99 2.86 2jmcA17 GLU 53 H -0.03 0.13 0.03 -0.55 8.60 8.18 2jmcA17 GLU 53 HA -0.04 0.21 0.90 -0.75 4.29 4.60 2jmcA17 GLU 53 HB3 -0.11 0.11 0.11 -0.04 1.99 2.06 2jmcA17 GLU 53 HG3 -0.05 -0.10 -0.07 -0.04 2.34 2.08 2jmcA17 GLU 53 HB2 -0.08 -0.03 0.21 -0.04 2.09 2.15 2jmcA17 GLU 53 HG2 -0.06 0.20 -0.48 -0.04 2.34 1.96 2jmcA17 LEU 54 H -0.01 0.21 0.06 -0.55 8.37 8.08 2jmcA17 LEU 54 HA -0.01 0.10 0.92 -0.75 4.35 4.61 2jmcA17 LEU 54 HB3 -0.00 0.03 -0.11 -0.04 1.64 1.52 2jmcA17 LEU 54 HG 0.00 0.00 -0.13 -0.04 1.64 1.48 2jmcA17 LEU 54 HD13 0.00 0.02 -0.20 -0.04 0.93 0.71 2jmcA17 LEU 54 HD23 -0.01 -0.02 -0.27 -0.04 0.89 0.55 2jmcA17 LEU 54 HB2 0.01 0.03 -0.14 -0.04 1.64 1.51 2jmcA17 VAL 55 H 0.02 0.27 0.04 -0.55 8.24 8.02 2jmcA17 VAL 55 HA 0.08 0.18 0.80 -0.75 4.13 4.44 2jmcA17 VAL 55 HB 0.15 -0.01 -0.09 -0.04 2.12 2.12 2jmcA17 VAL 55 HG13 0.34 -0.00 -0.33 -0.04 0.97 0.94 2jmcA17 VAL 55 HG23 0.07 -0.03 -0.14 -0.04 0.95 0.81 2jmcA17 LEU 56 H 0.03 0.38 0.19 -0.55 8.37 8.43 2jmcA17 LEU 56 HA 0.01 0.22 0.59 -0.75 4.35 4.43 2jmcA17 LEU 56 HB3 -0.02 0.04 -0.04 -0.04 1.64 1.58 2jmcA17 LEU 56 HG -0.01 0.01 -0.09 -0.04 1.64 1.51 2jmcA17 LEU 56 HD13 -0.02 -0.06 -0.28 -0.04 0.93 0.52 2jmcA17 LEU 56 HD23 0.00 -0.01 -0.24 -0.04 0.89 0.60 2jmcA17 LEU 56 HB2 0.00 -0.07 0.01 -0.04 1.64 1.54 2jmcA17 ALA 57 H 0.00 0.14 0.35 -0.55 8.40 8.34 2jmcA17 ALA 57 HA -0.02 0.21 0.90 -0.75 4.34 4.67 2jmcA17 ALA 57 HB3 0.04 -0.02 0.00 -0.04 1.41 1.39 2jmcA17 LEU 58 H -0.20 0.51 0.25 -0.55 8.37 8.39 2jmcA17 LEU 58 HA -0.15 -0.02 0.47 -0.75 4.35 3.88 2jmcA17 LEU 58 HB3 -0.54 -0.07 -0.00 -0.04 1.64 0.99 2jmcA17 LEU 58 HG -0.27 -0.02 -0.43 -0.04 1.64 0.88 2jmcA17 LEU 58 HD13 -0.31 0.09 -0.13 -0.04 0.93 0.55 2jmcA17 LEU 58 HD23 -0.12 -0.04 -0.23 -0.04 0.89 0.45 2jmcA17 LEU 58 HB2 -1.28 0.08 -0.06 -0.04 1.64 0.34 2jmcA17 TYR 59 H -0.25 0.50 0.14 -0.55 8.29 8.13 2jmcA17 TYR 59 HA -0.07 0.17 0.89 -0.75 4.56 4.80 2jmcA17 TYR 59 HB3 -0.34 -0.05 0.18 -0.04 2.98 2.73 2jmcA17 TYR 59 HD2 -0.76 0.11 -0.25 -0.04 7.15 6.22 2jmcA17 TYR 59 HE2 -0.17 -0.01 -0.06 -0.04 6.85 6.57 2jmcA17 TYR 59 HB2 -0.71 0.04 -0.03 -0.04 3.06 2.32 2jmcA17 ASP 60 H 0.18 0.12 0.16 -0.55 8.40 8.32 2jmcA17 ASP 60 HA 0.20 0.42 0.89 -0.75 4.63 5.38 2jmcA17 ASP 60 HB3 0.10 -0.08 0.13 -0.04 2.70 2.81 2jmcA17 ASP 60 HB2 0.12 0.05 0.05 -0.04 2.71 2.88 2jmcA17 TYR 61 H 0.26 0.49 0.37 -0.55 8.29 8.87 2jmcA17 TYR 61 HA 0.09 0.22 0.85 -0.75 4.56 4.97 2jmcA17 TYR 61 HB3 0.06 -0.07 -0.02 -0.04 2.98 2.91 2jmcA17 TYR 61 HD2 -0.37 0.02 -0.15 -0.04 7.15 6.61 2jmcA17 TYR 61 HE2 0.04 -0.01 -0.15 -0.04 6.85 6.68 2jmcA17 TYR 61 HB2 0.00 0.06 -0.19 -0.04 3.06 2.90 2jmcA17 GLN 62 H -1.22 0.23 0.07 -0.55 8.47 7.00 2jmcA17 GLN 62 HA 0.11 0.10 0.72 -0.75 4.36 4.54 2jmcA17 GLN 62 HB3 -0.09 -0.01 0.00 -0.04 2.02 1.89 2jmcA17 GLN 62 HG3 0.00 -0.03 -0.08 -0.04 2.39 2.25 2jmcA17 GLN 62 HE21 0.02 -0.00 -0.11 -0.04 6.97 6.84 2jmcA17 GLN 62 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.56 2jmcA17 GLN 62 HB2 -0.10 -0.04 -0.22 -0.04 2.15 1.76 2jmcA17 GLN 62 HG2 0.04 0.07 0.06 -0.04 2.40 2.53 2jmcA17 GLU 63 H 0.25 0.73 0.18 -0.55 8.60 9.21 2jmcA17 GLU 63 HA 0.27 0.14 0.89 -0.75 4.29 4.84 2jmcA17 GLU 63 HB3 0.20 -0.25 -0.01 -0.04 1.99 1.89 2jmcA17 GLU 63 HG3 0.24 -0.21 -0.06 -0.04 2.34 2.27 2jmcA17 GLU 63 HB2 0.40 0.10 0.01 -0.04 2.09 2.56 2jmcA17 GLU 63 HG2 0.48 0.21 0.01 -0.04 2.34 3.00 2jmcA17 SER 64 H 0.12 0.19 0.06 -0.55 8.46 8.28 2jmcA17 SER 64 HA 0.06 0.15 0.87 -0.75 4.49 4.82 2jmcA17 SER 64 HB3 0.04 -0.04 0.04 -0.04 3.93 3.92 2jmcA17 SER 64 HB2 0.04 -0.01 0.28 -0.04 3.95 4.21 2jmcA17 GLY 65 H 0.07 0.15 -0.08 -0.55 8.43 8.03 2jmcA17 GLY 65 HA2 0.05 0.06 0.41 -0.51 4.01 4.02 2jmcA17 GLY 65 HA3 0.04 0.07 0.57 -0.51 4.01 4.18 2jmcA17 ASP 66 H 0.06 0.29 0.23 -0.55 8.40 8.43 2jmcA17 ASP 66 HA 0.13 -0.16 0.47 -0.75 4.63 4.32 2jmcA17 ASP 66 HB3 0.05 -0.02 0.19 -0.04 2.70 2.88 2jmcA17 ASP 66 HB2 0.04 0.16 0.12 -0.04 2.71 2.98 2jmcA17 ASN 67 H 0.15 0.05 0.28 -0.55 8.53 8.46 2jmcA17 ASN 67 HA -0.01 0.15 0.96 -0.75 4.76 5.10 2jmcA17 ASN 67 HB3 -0.11 -0.03 -0.03 -0.04 2.79 2.58 2jmcA17 ASN 67 HD21 -0.11 -0.04 0.05 -0.04 7.03 6.88 2jmcA17 ASN 67 HD22 -0.17 0.02 0.00 -0.04 7.74 7.55 2jmcA17 ASN 67 HB2 0.00 0.29 0.03 -0.04 2.88 3.16 2jmcA17 ALA 68 H -0.23 0.13 0.13 -0.55 8.40 7.89 2jmcA17 ALA 68 HA -1.22 0.11 0.52 -0.75 4.34 2.99 2jmcA17 ALA 68 HB3 -0.37 0.01 0.02 -0.04 1.41 1.04 2jmcA17 PRO 69 HA -1.39 0.08 0.38 -0.51 4.44 3.01 2jmcA17 PRO 69 HB3 -1.48 0.04 0.01 -0.04 2.02 0.54 2jmcA17 PRO 69 HG3 -0.13 0.04 0.06 -0.04 2.03 1.96 2jmcA17 PRO 69 HD3 -1.78 0.17 0.19 -0.04 3.65 2.20 2jmcA17 PRO 69 HB2 -0.79 0.05 0.09 -0.04 2.28 1.59 2jmcA17 PRO 69 HG2 -0.34 0.01 0.13 -0.04 2.03 1.78 2jmcA17 PRO 69 HD2 -1.07 0.05 0.16 -0.04 3.68 2.78 2jmcA17 SER 70 H -0.96 0.32 0.29 -0.55 8.46 7.56 2jmcA17 SER 70 HA -0.27 0.15 0.72 -0.75 4.49 4.33 2jmcA17 SER 70 HB3 -0.33 0.03 0.00 -0.04 3.93 3.59 2jmcA17 SER 70 HB2 -0.18 -0.03 0.11 -0.04 3.95 3.81 2jmcA17 TYR 71 H -0.82 0.06 -0.10 -0.55 8.29 6.88 2jmcA17 TYR 71 HA 0.02 0.18 0.82 -0.75 4.56 4.82 2jmcA17 TYR 71 HB3 -0.01 0.02 -0.06 -0.04 2.98 2.89 2jmcA17 TYR 71 HD2 0.08 0.08 -0.29 -0.04 7.15 6.98 2jmcA17 TYR 71 HE2 -0.26 0.00 -0.07 -0.04 6.85 6.48 2jmcA17 TYR 71 HB2 0.07 0.02 0.09 -0.04 3.06 3.20 2jmcA17 SER 72 H 0.29 0.08 0.10 -0.55 8.46 8.38 2jmcA17 SER 72 HA 0.41 0.06 0.43 -0.75 4.49 4.64 2jmcA17 SER 72 HB3 0.15 0.16 0.03 -0.04 3.93 4.22 2jmcA17 SER 72 HB2 0.16 -0.05 0.09 -0.04 3.95 4.11 2jmcA17 PRO 73 HA -0.16 0.08 0.42 -0.51 4.44 4.27 2jmcA17 PRO 73 HB3 -0.99 0.02 0.15 -0.04 2.02 1.17 2jmcA17 PRO 73 HG3 -0.18 -0.01 0.13 -0.04 2.03 1.93 2jmcA17 PRO 73 HD3 0.21 0.09 0.17 -0.04 3.65 4.08 2jmcA17 PRO 73 HB2 -0.30 0.11 0.03 -0.04 2.28 2.08 2jmcA17 PRO 73 HG2 -0.05 0.05 0.07 -0.04 2.03 2.06 2jmcA17 PRO 73 HD2 0.13 0.05 0.21 -0.04 3.68 4.02 2jmcA17 PRO 74 HA 0.05 0.09 0.42 -0.51 4.44 4.49 2jmcA17 PRO 74 HB3 0.03 -0.00 0.10 -0.04 2.02 2.11 2jmcA17 PRO 74 HG3 0.09 0.01 0.08 -0.04 2.03 2.17 2jmcA17 PRO 74 HD3 0.25 0.16 0.19 -0.04 3.65 4.20 2jmcA17 PRO 74 HB2 0.07 0.12 -0.04 -0.04 2.28 2.38 2jmcA17 PRO 74 HG2 -0.39 0.01 0.03 -0.04 2.03 1.65 2jmcA17 PRO 74 HD2 -0.53 0.00 0.24 -0.04 3.68 3.35 2jmcA17 PRO 75 HA 0.05 0.08 0.46 -0.51 4.44 4.52 2jmcA17 PRO 75 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 2jmcA17 PRO 75 HG3 0.01 -0.00 0.10 -0.04 2.03 2.10 2jmcA17 PRO 75 HD3 0.04 0.14 0.19 -0.04 3.65 3.98 2jmcA17 PRO 75 HB2 -0.01 0.10 0.03 -0.04 2.28 2.36 2jmcA17 PRO 75 HG2 0.03 0.02 0.13 -0.04 2.03 2.17 2jmcA17 PRO 75 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 2jmcA17 PRO 76 HA -0.59 0.10 0.36 -0.51 4.44 3.80 2jmcA17 PRO 76 HB3 -0.59 0.05 0.02 -0.04 2.02 1.46 2jmcA17 PRO 76 HG3 -0.06 0.04 0.04 -0.04 2.03 2.02 2jmcA17 PRO 76 HD3 0.08 0.25 0.22 -0.04 3.65 4.15 2jmcA17 PRO 76 HB2 -1.20 -0.02 -0.01 -0.04 2.28 1.01 2jmcA17 PRO 76 HG2 -0.21 -0.02 -0.00 -0.04 2.03 1.75 2jmcA17 PRO 76 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 2jmcA17 PRO 77 HA -0.17 0.13 0.25 -0.51 4.44 4.14 2jmcA17 PRO 77 HB3 -0.15 0.02 0.10 -0.04 2.02 1.96 2jmcA17 PRO 77 HG3 -0.21 -0.03 0.14 -0.04 2.03 1.88 2jmcA17 PRO 77 HD3 -0.55 0.14 0.18 -0.04 3.65 3.37 2jmcA17 PRO 77 HB2 -0.18 0.02 0.10 -0.04 2.28 2.18 2jmcA17 PRO 77 HG2 -0.57 0.07 0.08 -0.04 2.03 1.56 2jmcA17 PRO 77 HD2 -1.85 0.12 0.15 -0.04 3.68 2.07