============================================================================= 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 -5.720 3.954 -6.385 -99.200 -91.000 TRP6 26 1.020 -3.523 4.804 -6.249 -99.200 -91.000 TRP 27 1.040 -7.166 -3.506 -1.429 -99.200 -91.000 TRP6 27 1.020 -6.679 -5.756 -0.912 -99.200 -91.000 PHE 37 1.000 -6.793 6.102 0.748 -99.200 -91.000 TYR 42 0.840 2.788 -0.388 -8.519 -99.200 -91.000 TYR 59 0.840 3.995 -5.452 -9.378 -99.200 -91.000 TYR 61 0.840 2.399 4.078 -4.921 -99.200 -91.000 TYR 71 0.840 -3.867 9.679 -8.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmcA2 GLY 1 HA2 0.00 -0.09 0.20 -0.51 4.01 3.61 2jmcA2 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 2jmcA2 ALA 2 H 0.00 0.14 0.07 -0.55 8.40 8.06 2jmcA2 ALA 2 HA 0.00 0.15 0.97 -0.75 4.34 4.70 2jmcA2 ALA 2 HB3 0.01 0.01 -0.00 -0.04 1.41 1.38 2jmcA2 MET 3 H 0.01 0.13 0.11 -0.55 8.47 8.17 2jmcA2 MET 3 HA 0.01 -0.04 0.37 -0.75 4.52 4.11 2jmcA2 MET 3 HB3 0.02 0.05 -0.00 -0.04 2.03 2.06 2jmcA2 MET 3 HG3 0.02 0.07 0.06 -0.04 2.56 2.67 2jmcA2 MET 3 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 2jmcA2 MET 3 HB2 0.01 0.05 0.13 -0.04 2.15 2.30 2jmcA2 MET 3 HG2 0.01 -0.01 0.06 -0.04 2.63 2.64 2jmcA2 GLY 4 H 0.01 0.01 0.19 -0.55 8.43 8.10 2jmcA2 GLY 4 HA2 0.01 0.12 0.37 -0.51 4.01 4.00 2jmcA2 GLY 4 HA3 0.01 -0.05 0.41 -0.51 4.01 3.87 2jmcA2 PRO 5 HA 0.02 0.17 0.36 -0.51 4.44 4.48 2jmcA2 PRO 5 HB3 0.02 0.06 0.11 -0.04 2.02 2.16 2jmcA2 PRO 5 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2jmcA2 PRO 5 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 2jmcA2 PRO 5 HB2 0.02 0.00 0.07 -0.04 2.28 2.33 2jmcA2 PRO 5 HG2 0.01 0.00 0.01 -0.04 2.03 2.01 2jmcA2 PRO 5 HD2 0.01 0.04 0.23 -0.04 3.68 3.93 2jmcA2 ARG 6 H 0.02 -0.03 -0.83 -0.55 8.46 7.07 2jmcA2 ARG 6 HA 0.02 -0.01 0.32 -0.75 4.34 3.92 2jmcA2 ARG 6 HB3 0.02 0.02 0.09 -0.04 1.80 1.89 2jmcA2 ARG 6 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 2jmcA2 ARG 6 HD3 0.01 0.04 0.07 -0.04 3.22 3.29 2jmcA2 ARG 6 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 2jmcA2 ARG 6 HG2 0.01 0.06 0.13 -0.04 1.67 1.82 2jmcA2 ARG 6 HD2 0.01 0.01 0.08 -0.04 3.22 3.28 2jmcA2 GLU 7 H 0.04 0.10 0.21 -0.55 8.60 8.39 2jmcA2 GLU 7 HA 0.07 0.06 1.00 -0.75 4.29 4.67 2jmcA2 GLU 7 HB3 0.06 0.13 0.13 -0.04 1.99 2.26 2jmcA2 GLU 7 HG3 0.03 0.03 0.12 -0.04 2.34 2.48 2jmcA2 GLU 7 HB2 0.04 -0.12 0.24 -0.04 2.09 2.21 2jmcA2 GLU 7 HG2 0.04 -0.15 -0.04 -0.04 2.34 2.15 2jmcA2 VAL 8 H 0.10 0.15 -0.11 -0.55 8.24 7.83 2jmcA2 VAL 8 HA 0.07 0.10 0.56 -0.75 4.13 4.10 2jmcA2 VAL 8 HB 0.05 -0.09 -0.56 -0.04 2.12 1.48 2jmcA2 VAL 8 HG13 0.11 -0.01 -0.31 -0.04 0.97 0.73 2jmcA2 VAL 8 HG23 0.03 0.09 -0.11 -0.04 0.95 0.92 2jmcA2 THR 9 H 0.08 0.20 0.18 -0.55 8.28 8.20 2jmcA2 THR 9 HA 0.22 0.16 0.87 -0.75 4.39 4.89 2jmcA2 THR 9 HB 0.10 0.23 0.21 -0.04 4.32 4.82 2jmcA2 THR 9 HG23 0.08 -0.00 -0.20 -0.04 1.22 1.06 2jmcA2 MET 10 H 0.22 0.55 0.27 -0.55 8.47 8.96 2jmcA2 MET 10 HA 0.09 0.14 0.88 -0.75 4.52 4.88 2jmcA2 MET 10 HB3 0.11 0.04 -0.05 -0.04 2.03 2.09 2jmcA2 MET 10 HG3 0.06 0.04 -0.22 -0.04 2.56 2.40 2jmcA2 MET 10 HE3 0.08 0.04 -0.76 -0.04 2.10 1.41 2jmcA2 MET 10 HB2 0.22 -0.03 0.13 -0.04 2.15 2.42 2jmcA2 MET 10 HG2 0.04 0.05 -0.18 -0.04 2.63 2.50 2jmcA2 LYS 11 H 0.06 0.17 0.09 -0.55 8.42 8.19 2jmcA2 LYS 11 HA 0.08 0.14 0.91 -0.75 4.32 4.70 2jmcA2 LYS 11 HB3 0.04 0.05 -0.14 -0.04 1.79 1.70 2jmcA2 LYS 11 HG3 0.05 0.02 -0.12 -0.04 1.46 1.37 2jmcA2 LYS 11 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 2jmcA2 LYS 11 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.90 2jmcA2 LYS 11 HB2 0.05 -0.03 -0.01 -0.04 1.87 1.83 2jmcA2 LYS 11 HG2 0.05 0.02 0.00 -0.04 1.46 1.48 2jmcA2 LYS 11 HD2 0.03 0.00 -0.08 -0.04 1.69 1.60 2jmcA2 LYS 11 HE2 0.04 0.01 -0.09 -0.04 2.99 2.91 2jmcA2 LYS 12 H 0.07 0.10 -0.04 -0.55 8.42 7.99 2jmcA2 LYS 12 HA 0.03 0.29 0.13 -0.75 4.32 4.02 2jmcA2 LYS 12 HB3 0.04 -0.05 0.11 -0.04 1.79 1.85 2jmcA2 LYS 12 HG3 0.03 0.20 0.03 -0.04 1.46 1.69 2jmcA2 LYS 12 HD3 0.12 -0.20 0.16 -0.04 1.68 1.71 2jmcA2 LYS 12 HE3 0.04 -0.03 0.04 -0.04 2.99 3.00 2jmcA2 LYS 12 HB2 0.07 -0.10 0.06 -0.04 1.87 1.85 2jmcA2 LYS 12 HG2 0.04 -0.09 -0.02 -0.04 1.46 1.34 2jmcA2 LYS 12 HD2 0.12 0.13 0.19 -0.04 1.69 2.09 2jmcA2 LYS 12 HE2 0.05 -0.08 0.06 -0.04 2.99 2.98 2jmcA2 GLY 13 H 0.01 0.69 0.46 -0.55 8.43 9.04 2jmcA2 GLY 13 HA2 0.00 -0.04 0.36 -0.51 4.01 3.83 2jmcA2 GLY 13 HA3 0.01 0.12 0.78 -0.51 4.01 4.41 2jmcA2 ASP 14 H 0.02 0.26 0.33 -0.55 8.40 8.46 2jmcA2 ASP 14 HA 0.02 0.18 0.94 -0.75 4.63 5.01 2jmcA2 ASP 14 HB3 0.03 -0.09 0.04 -0.04 2.70 2.64 2jmcA2 ASP 14 HB2 0.03 0.15 0.03 -0.04 2.71 2.88 2jmcA2 ILE 15 H 0.01 0.19 0.13 -0.55 8.25 8.03 2jmcA2 ILE 15 HA 0.02 0.21 0.85 -0.75 4.18 4.51 2jmcA2 ILE 15 HB 0.01 0.00 0.15 -0.04 1.89 2.01 2jmcA2 ILE 15 HG13 0.01 0.00 -0.28 -0.04 1.21 0.90 2jmcA2 ILE 15 HG23 0.01 -0.03 -0.19 -0.04 0.93 0.67 2jmcA2 ILE 15 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2jmcA2 ILE 15 HG12 0.01 -0.00 -0.16 -0.04 1.49 1.30 2jmcA2 LEU 16 H 0.02 0.59 0.16 -0.55 8.37 8.59 2jmcA2 LEU 16 HA 0.01 0.11 0.94 -0.75 4.35 4.66 2jmcA2 LEU 16 HB3 0.02 0.37 0.07 -0.04 1.64 2.05 2jmcA2 LEU 16 HG 0.03 -0.18 -0.27 -0.04 1.64 1.18 2jmcA2 LEU 16 HD13 0.04 0.04 -0.08 -0.04 0.93 0.89 2jmcA2 LEU 16 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 2jmcA2 LEU 16 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.61 2jmcA2 THR 17 H -0.01 0.15 0.14 -0.55 8.28 8.02 2jmcA2 THR 17 HA -0.02 0.03 0.42 -0.75 4.39 4.07 2jmcA2 THR 17 HB -0.03 -0.15 0.16 -0.04 4.32 4.26 2jmcA2 THR 17 HG23 -0.05 0.02 -0.19 -0.04 1.22 0.97 2jmcA2 LEU 18 H -0.04 0.42 0.42 -0.55 8.37 8.62 2jmcA2 LEU 18 HA -0.07 0.11 0.32 -0.75 4.35 3.95 2jmcA2 LEU 18 HB3 -0.13 -0.11 -0.04 -0.04 1.64 1.31 2jmcA2 LEU 18 HG -0.24 -0.03 -0.08 -0.04 1.64 1.25 2jmcA2 LEU 18 HD13 -0.46 0.03 -0.04 -0.04 0.93 0.42 2jmcA2 LEU 18 HD23 -0.38 0.06 -0.16 -0.04 0.89 0.37 2jmcA2 LEU 18 HB2 -0.06 -0.15 -0.58 -0.04 1.64 0.80 2jmcA2 LEU 19 H -0.09 0.42 0.53 -0.55 8.37 8.68 2jmcA2 LEU 19 HA -0.12 -0.04 0.25 -0.75 4.35 3.69 2jmcA2 LEU 19 HB3 -0.17 -0.12 -0.13 -0.04 1.64 1.19 2jmcA2 LEU 19 HG -0.10 -0.03 -0.06 -0.04 1.64 1.41 2jmcA2 LEU 19 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.71 2jmcA2 LEU 19 HD23 -0.10 -0.03 -0.33 -0.04 0.89 0.39 2jmcA2 LEU 19 HB2 -0.12 0.09 -0.75 -0.04 1.64 0.82 2jmcA2 ASN 20 H -0.14 0.04 0.06 -0.55 8.53 7.93 2jmcA2 ASN 20 HA -0.14 0.02 0.39 -0.75 4.76 4.27 2jmcA2 ASN 20 HB3 -0.06 -0.03 0.09 -0.04 2.79 2.75 2jmcA2 ASN 20 HD21 -0.00 -0.13 0.02 -0.04 7.03 6.87 2jmcA2 ASN 20 HD22 -0.02 0.05 0.03 -0.04 7.74 7.76 2jmcA2 ASN 20 HB2 -0.12 -0.01 0.16 -0.04 2.88 2.88 2jmcA2 SER 21 H -0.28 0.14 0.22 -0.55 8.46 7.99 2jmcA2 SER 21 HA -0.26 0.02 0.85 -0.75 4.49 4.36 2jmcA2 SER 21 HB3 -1.04 0.09 0.10 -0.04 3.93 3.04 2jmcA2 SER 21 HB2 -2.90 -0.01 0.12 -0.04 3.95 1.12 2jmcA2 THR 22 H -0.03 -0.04 -0.38 -0.55 8.28 7.29 2jmcA2 THR 22 HA 0.05 0.01 0.31 -0.75 4.39 4.01 2jmcA2 THR 22 HB 0.05 -0.03 0.08 -0.04 4.32 4.37 2jmcA2 THR 22 HG23 0.17 0.01 -0.04 -0.04 1.22 1.32 2jmcA2 ASN 23 H 0.25 -0.01 -0.30 -0.55 8.53 7.92 2jmcA2 ASN 23 HA 0.19 -0.03 0.48 -0.75 4.76 4.65 2jmcA2 ASN 23 HB3 0.42 -0.25 0.07 -0.04 2.79 3.00 2jmcA2 ASN 23 HD21 -0.06 0.05 0.01 -0.04 7.03 6.98 2jmcA2 ASN 23 HD22 0.10 -0.08 -0.02 -0.04 7.74 7.70 2jmcA2 ASN 23 HB2 0.40 0.06 0.17 -0.04 2.88 3.47 2jmcA2 LYS 24 H 0.19 0.04 0.22 -0.55 8.42 8.32 2jmcA2 LYS 24 HA 0.22 0.26 0.69 -0.75 4.32 4.74 2jmcA2 LYS 24 HB3 0.06 0.01 0.00 -0.04 1.79 1.82 2jmcA2 LYS 24 HG3 0.12 0.06 0.03 -0.04 1.46 1.63 2jmcA2 LYS 24 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 2jmcA2 LYS 24 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 2jmcA2 LYS 24 HB2 0.11 -0.04 0.21 -0.04 1.87 2.10 2jmcA2 LYS 24 HG2 0.10 0.03 0.06 -0.04 1.46 1.61 2jmcA2 LYS 24 HD2 0.06 -0.02 0.03 -0.04 1.69 1.73 2jmcA2 LYS 24 HE2 0.07 0.03 0.01 -0.04 2.99 3.06 2jmcA2 ASP 25 H 0.17 0.08 0.13 -0.55 8.40 8.22 2jmcA2 ASP 25 HA -0.12 0.16 0.60 -0.75 4.63 4.51 2jmcA2 ASP 25 HB3 -0.09 0.03 0.15 -0.04 2.70 2.76 2jmcA2 ASP 25 HB2 0.23 0.01 0.10 -0.04 2.71 3.02 2jmcA2 TRP 26 H 0.33 0.05 -0.63 -0.55 7.97 7.17 2jmcA2 TRP 26 HA 0.09 0.13 0.83 -0.75 4.62 4.91 2jmcA2 TRP 26 HB3 0.21 -0.01 -0.19 -0.04 3.23 3.20 2jmcA2 TRP 26 HD1 0.04 -0.16 -0.25 -0.04 7.22 6.82 2jmcA2 TRP 26 HE1 0.13 0.18 -0.11 -0.04 10.20 10.35 2jmcA2 TRP 26 HE3 0.06 -0.10 -0.74 -0.04 7.59 6.77 2jmcA2 TRP 26 HZ2 0.40 0.22 -0.36 -0.04 7.44 7.65 2jmcA2 TRP 26 HZ3 0.07 0.11 -0.07 -0.04 7.13 7.20 2jmcA2 TRP 26 HH2 0.38 0.02 -0.03 -0.04 7.19 7.52 2jmcA2 TRP 26 HB2 0.13 -0.09 0.01 -0.04 3.23 3.24 2jmcA2 TRP 27 H 0.28 0.46 0.17 -0.55 7.97 8.34 2jmcA2 TRP 27 HA 0.10 0.17 0.94 -0.75 4.62 5.07 2jmcA2 TRP 27 HB3 -0.00 0.05 -0.13 -0.04 3.23 3.11 2jmcA2 TRP 27 HD1 0.08 0.27 -0.22 -0.04 7.22 7.31 2jmcA2 TRP 27 HE1 0.03 0.09 0.09 -0.04 10.20 10.36 2jmcA2 TRP 27 HE3 -0.02 -0.02 -0.12 -0.04 7.59 7.39 2jmcA2 TRP 27 HZ2 0.01 -0.01 0.02 -0.04 7.44 7.41 2jmcA2 TRP 27 HZ3 -0.02 -0.10 0.00 -0.04 7.13 6.97 2jmcA2 TRP 27 HH2 -0.01 -0.05 0.04 -0.04 7.19 7.13 2jmcA2 TRP 27 HB2 -0.01 -0.09 0.02 -0.04 3.23 3.12 2jmcA2 LYS 28 H 0.08 0.32 0.13 -0.55 8.42 8.39 2jmcA2 LYS 28 HA -0.14 0.03 0.42 -0.75 4.32 3.88 2jmcA2 LYS 28 HB3 -0.24 -0.18 -0.22 -0.04 1.79 1.10 2jmcA2 LYS 28 HG3 -1.12 -0.05 -0.28 -0.04 1.46 -0.03 2jmcA2 LYS 28 HD3 -0.25 -0.14 -0.10 -0.04 1.68 1.15 2jmcA2 LYS 28 HE3 -0.54 0.01 -0.17 -0.04 2.99 2.25 2jmcA2 LYS 28 HB2 -0.43 0.08 0.11 -0.04 1.87 1.59 2jmcA2 LYS 28 HG2 -0.34 0.01 -0.19 -0.04 1.46 0.91 2jmcA2 LYS 28 HD2 -0.43 0.02 -0.04 -0.04 1.69 1.20 2jmcA2 LYS 28 HE2 -0.23 -0.04 -0.18 -0.04 2.99 2.51 2jmcA2 VAL 29 H -0.07 0.51 0.29 -0.55 8.24 8.42 2jmcA2 VAL 29 HA -0.05 0.10 0.83 -0.75 4.13 4.26 2jmcA2 VAL 29 HB 0.01 -0.01 -0.13 -0.04 2.12 1.95 2jmcA2 VAL 29 HG13 0.07 0.04 -0.49 -0.04 0.97 0.55 2jmcA2 VAL 29 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.75 2jmcA2 GLU 30 H -0.04 0.34 0.17 -0.55 8.60 8.53 2jmcA2 GLU 30 HA -0.02 0.08 0.73 -0.75 4.29 4.32 2jmcA2 GLU 30 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.98 2jmcA2 GLU 30 HG3 -0.01 -0.04 -0.35 -0.04 2.34 1.89 2jmcA2 GLU 30 HB2 -0.04 0.00 -0.03 -0.04 2.09 1.98 2jmcA2 GLU 30 HG2 -0.01 -0.09 -0.33 -0.04 2.34 1.87 2jmcA2 VAL 31 H 0.00 0.29 -0.03 -0.55 8.24 7.95 2jmcA2 VAL 31 HA 0.01 0.13 0.83 -0.75 4.13 4.36 2jmcA2 VAL 31 HB 0.03 0.11 0.30 -0.04 2.12 2.51 2jmcA2 VAL 31 HG13 0.03 -0.01 0.11 -0.04 0.97 1.06 2jmcA2 VAL 31 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.72 2jmcA2 ASN 32 H 0.00 0.19 -0.01 -0.55 8.53 8.17 2jmcA2 ASN 32 HA 0.00 0.05 0.42 -0.75 4.76 4.47 2jmcA2 ASN 32 HB3 0.01 0.02 0.09 -0.04 2.79 2.86 2jmcA2 ASN 32 HD21 0.01 0.03 -0.01 -0.04 7.03 7.03 2jmcA2 ASN 32 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 2jmcA2 ASN 32 HB2 0.01 0.08 0.37 -0.04 2.88 3.29 2jmcA2 ASP 33 H 0.01 0.57 0.43 -0.55 8.40 8.87 2jmcA2 ASP 33 HA 0.00 0.17 0.76 -0.75 4.63 4.80 2jmcA2 ASP 33 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 2jmcA2 ASP 33 HB2 0.00 -0.01 -0.11 -0.04 2.71 2.56 2jmcA2 ARG 34 H 0.01 0.42 0.06 -0.55 8.46 8.39 2jmcA2 ARG 34 HA 0.01 0.17 0.95 -0.75 4.34 4.71 2jmcA2 ARG 34 HB3 0.03 -0.09 -0.12 -0.04 1.80 1.57 2jmcA2 ARG 34 HG3 0.02 -0.07 0.08 -0.04 1.67 1.65 2jmcA2 ARG 34 HD3 0.04 0.37 0.10 -0.04 3.22 3.69 2jmcA2 ARG 34 HB2 0.03 0.05 -0.08 -0.04 1.90 1.86 2jmcA2 ARG 34 HG2 0.02 0.01 -0.17 -0.04 1.67 1.49 2jmcA2 ARG 34 HD2 0.03 -0.02 0.09 -0.04 3.22 3.28 2jmcA2 GLN 35 H 0.00 0.23 0.10 -0.55 8.47 8.25 2jmcA2 GLN 35 HA -0.01 0.30 1.00 -0.75 4.36 4.89 2jmcA2 GLN 35 HB3 -0.05 -0.00 -0.11 -0.04 2.02 1.82 2jmcA2 GLN 35 HG3 -0.02 0.05 -0.08 -0.04 2.39 2.30 2jmcA2 GLN 35 HE21 -0.03 0.01 -0.08 -0.04 6.97 6.83 2jmcA2 GLN 35 HE22 -0.04 0.01 -0.07 -0.04 7.69 7.55 2jmcA2 GLN 35 HB2 -0.06 0.04 -0.15 -0.04 2.15 1.93 2jmcA2 GLN 35 HG2 -0.02 -0.12 -0.50 -0.04 2.40 1.71 2jmcA2 GLY 36 H -0.06 0.53 0.18 -0.55 8.43 8.53 2jmcA2 GLY 36 HA2 -0.04 0.02 0.37 -0.51 4.01 3.86 2jmcA2 GLY 36 HA3 0.06 0.07 0.28 -0.51 4.01 3.91 2jmcA2 PHE 37 H 0.24 0.13 0.12 -0.55 8.34 8.28 2jmcA2 PHE 37 HA 0.12 0.02 0.51 -0.75 4.62 4.51 2jmcA2 PHE 37 HB3 0.03 -0.01 -0.10 -0.04 3.06 2.94 2jmcA2 PHE 37 HD2 0.03 0.05 -0.13 -0.04 7.28 7.19 2jmcA2 PHE 37 HE2 -0.01 -0.02 -0.11 -0.04 7.38 7.19 2jmcA2 PHE 37 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 2jmcA2 PHE 37 HB2 -0.10 0.26 0.18 -0.04 3.15 3.44 2jmcA2 VAL 38 H 0.31 0.23 -0.14 -0.55 8.24 8.10 2jmcA2 VAL 38 HA 0.04 0.22 0.73 -0.75 4.13 4.36 2jmcA2 VAL 38 HB -0.47 0.04 -0.12 -0.04 2.12 1.52 2jmcA2 VAL 38 HG13 -0.32 0.02 -0.44 -0.04 0.97 0.20 2jmcA2 VAL 38 HG23 0.01 -0.02 -0.13 -0.04 0.95 0.76 2jmcA2 PRO 39 HA -0.98 0.37 0.72 -0.51 4.44 4.04 2jmcA2 PRO 39 HB3 -1.22 0.07 0.21 -0.04 2.02 1.04 2jmcA2 PRO 39 HG3 -0.68 0.12 0.11 -0.04 2.03 1.54 2jmcA2 PRO 39 HD3 -0.83 0.19 0.15 -0.04 3.65 3.11 2jmcA2 PRO 39 HB2 -0.40 -0.06 0.12 -0.04 2.28 1.90 2jmcA2 PRO 39 HG2 -0.82 -0.04 0.12 -0.04 2.03 1.26 2jmcA2 PRO 39 HD2 -1.33 0.09 0.14 -0.04 3.68 2.54 2jmcA2 ALA 40 H -0.28 0.31 0.01 -0.55 8.40 7.88 2jmcA2 ALA 40 HA -0.16 0.05 0.27 -0.75 4.34 3.74 2jmcA2 ALA 40 HB3 -0.72 0.03 0.01 -0.04 1.41 0.69 2jmcA2 ALA 41 H -0.19 0.03 -0.68 -0.55 8.40 7.01 2jmcA2 ALA 41 HA -0.09 0.09 0.42 -0.75 4.34 4.01 2jmcA2 ALA 41 HB3 0.07 0.01 0.03 -0.04 1.41 1.47 2jmcA2 TYR 42 H 0.16 0.62 -0.21 -0.55 8.29 8.30 2jmcA2 TYR 42 HA -0.25 0.08 0.67 -0.75 4.56 4.30 2jmcA2 TYR 42 HB3 0.05 0.04 0.01 -0.04 2.98 3.05 2jmcA2 TYR 42 HD2 0.15 -0.08 -0.40 -0.04 7.15 6.78 2jmcA2 TYR 42 HE2 0.08 0.24 -0.14 -0.04 6.85 6.99 2jmcA2 TYR 42 HB2 -0.05 0.13 0.02 -0.04 3.06 3.12 2jmcA2 VAL 43 H -0.09 0.27 -0.38 -0.55 8.24 7.49 2jmcA2 VAL 43 HA -0.09 0.07 1.04 -0.75 4.13 4.40 2jmcA2 VAL 43 HB 0.06 -0.07 -0.02 -0.04 2.12 2.06 2jmcA2 VAL 43 HG13 0.03 -0.01 -0.34 -0.04 0.97 0.62 2jmcA2 VAL 43 HG23 0.05 0.04 -0.17 -0.04 0.95 0.83 2jmcA2 LYS 44 H 0.01 0.40 0.15 -0.55 8.42 8.42 2jmcA2 LYS 44 HA -0.09 0.06 0.56 -0.75 4.32 4.09 2jmcA2 LYS 44 HB3 -0.05 -0.06 -0.05 -0.04 1.79 1.59 2jmcA2 LYS 44 HG3 -0.11 0.02 0.16 -0.04 1.46 1.49 2jmcA2 LYS 44 HD3 -0.09 0.05 -0.01 -0.04 1.68 1.59 2jmcA2 LYS 44 HE3 -0.04 0.02 -0.06 -0.04 2.99 2.87 2jmcA2 LYS 44 HB2 -0.12 0.11 -0.37 -0.04 1.87 1.45 2jmcA2 LYS 44 HG2 -0.03 0.06 0.05 -0.04 1.46 1.50 2jmcA2 LYS 44 HD2 -0.05 -0.05 0.01 -0.04 1.69 1.56 2jmcA2 LYS 44 HE2 -0.07 -0.01 -0.07 -0.04 2.99 2.80 2jmcA2 LYS 45 H 0.12 0.13 0.18 -0.55 8.42 8.30 2jmcA2 LYS 45 HA 0.18 0.17 0.65 -0.75 4.32 4.57 2jmcA2 LYS 45 HB3 0.13 0.04 0.03 -0.04 1.79 1.95 2jmcA2 LYS 45 HG3 0.40 -0.00 0.10 -0.04 1.46 1.91 2jmcA2 LYS 45 HD3 0.04 -0.01 0.12 -0.04 1.68 1.78 2jmcA2 LYS 45 HE3 0.25 0.02 0.04 -0.04 2.99 3.26 2jmcA2 LYS 45 HB2 0.29 -0.02 0.20 -0.04 1.87 2.30 2jmcA2 LYS 45 HG2 0.13 0.16 0.24 -0.04 1.46 1.95 2jmcA2 LYS 45 HD2 0.12 -0.01 0.06 -0.04 1.69 1.82 2jmcA2 LYS 45 HE2 -0.07 -0.01 0.04 -0.04 2.99 2.91 2jmcA2 LEU 46 H 0.06 0.23 0.23 -0.55 8.37 8.35 2jmcA2 LEU 46 HA 0.03 0.26 0.87 -0.75 4.35 4.75 2jmcA2 LEU 46 HB3 0.01 -0.03 0.09 -0.04 1.64 1.66 2jmcA2 LEU 46 HG 0.03 -0.01 -0.23 -0.04 1.64 1.39 2jmcA2 LEU 46 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.76 2jmcA2 LEU 46 HD23 0.01 0.04 -0.06 -0.04 0.89 0.84 2jmcA2 LEU 46 HB2 0.02 -0.06 -0.11 -0.04 1.64 1.45 2jmcA2 ASP 47 H 0.01 0.21 0.07 -0.55 8.40 8.14 2jmcA2 ASP 47 HA 0.01 0.15 0.94 -0.75 4.63 4.98 2jmcA2 ASP 47 HB3 0.01 0.04 0.12 -0.04 2.70 2.83 2jmcA2 ASP 47 HB2 0.01 0.01 0.05 -0.04 2.71 2.74 2jmcA2 SER 48 H 0.01 0.21 0.07 -0.55 8.46 8.21 2jmcA2 SER 48 HA 0.00 0.18 0.57 -0.75 4.49 4.48 2jmcA2 SER 48 HB3 -0.00 -0.22 0.23 -0.04 3.93 3.90 2jmcA2 SER 48 HB2 -0.00 0.09 0.05 -0.04 3.95 4.05 2jmcA2 GLY 49 H 0.00 0.06 0.04 -0.55 8.43 7.98 2jmcA2 GLY 49 HA2 0.00 0.08 0.30 -0.51 4.01 3.89 2jmcA2 GLY 49 HA3 0.00 0.28 0.88 -0.51 4.01 4.66 2jmcA2 THR 50 H -0.00 0.17 -0.11 -0.55 8.28 7.79 2jmcA2 THR 50 HA -0.00 0.14 0.43 -0.75 4.39 4.20 2jmcA2 THR 50 HB -0.00 0.04 0.06 -0.04 4.32 4.38 2jmcA2 THR 50 HG23 -0.01 -0.06 -0.07 -0.04 1.22 1.04 2jmcA2 GLY 51 H -0.01 -0.21 -0.18 -0.55 8.43 7.49 2jmcA2 GLY 51 HA2 -0.01 0.04 0.22 -0.51 4.01 3.75 2jmcA2 GLY 51 HA3 -0.01 0.28 0.93 -0.51 4.01 4.71 2jmcA2 LYS 52 H -0.01 -0.16 0.14 -0.55 8.42 7.83 2jmcA2 LYS 52 HA -0.02 0.25 0.77 -0.75 4.32 4.57 2jmcA2 LYS 52 HB3 -0.02 0.04 -0.02 -0.04 1.79 1.76 2jmcA2 LYS 52 HG3 -0.01 -0.07 -0.06 -0.04 1.46 1.28 2jmcA2 LYS 52 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 2jmcA2 LYS 52 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 2jmcA2 LYS 52 HB2 -0.01 -0.07 0.02 -0.04 1.87 1.76 2jmcA2 LYS 52 HG2 -0.01 0.08 -0.23 -0.04 1.46 1.25 2jmcA2 LYS 52 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.61 2jmcA2 LYS 52 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2jmcA2 GLU 53 H -0.04 0.17 0.08 -0.55 8.60 8.27 2jmcA2 GLU 53 HA -0.05 0.21 0.95 -0.75 4.29 4.65 2jmcA2 GLU 53 HB3 -0.12 0.13 0.13 -0.04 1.99 2.08 2jmcA2 GLU 53 HG3 -0.06 -0.06 0.04 -0.04 2.34 2.23 2jmcA2 GLU 53 HB2 -0.08 -0.00 0.23 -0.04 2.09 2.20 2jmcA2 GLU 53 HG2 -0.06 0.04 -0.20 -0.04 2.34 2.08 2jmcA2 LEU 54 H -0.01 0.27 0.10 -0.55 8.37 8.17 2jmcA2 LEU 54 HA -0.01 0.05 0.94 -0.75 4.35 4.58 2jmcA2 LEU 54 HB3 -0.00 0.02 -0.14 -0.04 1.64 1.48 2jmcA2 LEU 54 HG -0.01 -0.09 -0.27 -0.04 1.64 1.24 2jmcA2 LEU 54 HD13 0.01 0.04 -0.19 -0.04 0.93 0.75 2jmcA2 LEU 54 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 2jmcA2 LEU 54 HB2 0.01 0.03 -0.11 -0.04 1.64 1.53 2jmcA2 VAL 55 H 0.02 0.26 0.05 -0.55 8.24 8.03 2jmcA2 VAL 55 HA 0.09 0.12 0.70 -0.75 4.13 4.29 2jmcA2 VAL 55 HB 0.15 0.00 -0.13 -0.04 2.12 2.10 2jmcA2 VAL 55 HG13 0.35 0.03 -0.28 -0.04 0.97 1.02 2jmcA2 VAL 55 HG23 0.07 -0.02 -0.13 -0.04 0.95 0.83 2jmcA2 LEU 56 H 0.03 0.40 0.20 -0.55 8.37 8.46 2jmcA2 LEU 56 HA 0.01 0.23 0.64 -0.75 4.35 4.48 2jmcA2 LEU 56 HB3 -0.01 0.05 0.02 -0.04 1.64 1.65 2jmcA2 LEU 56 HG -0.01 -0.01 -0.07 -0.04 1.64 1.51 2jmcA2 LEU 56 HD13 -0.03 -0.04 -0.35 -0.04 0.93 0.47 2jmcA2 LEU 56 HD23 0.00 -0.03 -0.15 -0.04 0.89 0.68 2jmcA2 LEU 56 HB2 0.00 -0.08 0.05 -0.04 1.64 1.57 2jmcA2 ALA 57 H 0.00 0.41 0.36 -0.55 8.40 8.62 2jmcA2 ALA 57 HA -0.02 0.19 0.85 -0.75 4.34 4.61 2jmcA2 ALA 57 HB3 0.04 -0.02 -0.07 -0.04 1.41 1.31 2jmcA2 LEU 58 H -0.19 0.58 0.35 -0.55 8.37 8.56 2jmcA2 LEU 58 HA -0.16 -0.00 0.53 -0.75 4.35 3.96 2jmcA2 LEU 58 HB3 -0.58 -0.06 0.00 -0.04 1.64 0.96 2jmcA2 LEU 58 HG -0.26 -0.00 -0.30 -0.04 1.64 1.04 2jmcA2 LEU 58 HD13 -0.32 0.10 -0.19 -0.04 0.93 0.47 2jmcA2 LEU 58 HD23 -0.13 -0.04 -0.20 -0.04 0.89 0.48 2jmcA2 LEU 58 HB2 -1.27 0.09 -0.04 -0.04 1.64 0.37 2jmcA2 TYR 59 H -0.24 0.59 0.20 -0.55 8.29 8.29 2jmcA2 TYR 59 HA -0.05 0.15 0.91 -0.75 4.56 4.82 2jmcA2 TYR 59 HB3 -0.30 -0.00 0.12 -0.04 2.98 2.75 2jmcA2 TYR 59 HD2 -0.65 0.11 -0.20 -0.04 7.15 6.36 2jmcA2 TYR 59 HE2 -0.17 0.03 -0.03 -0.04 6.85 6.65 2jmcA2 TYR 59 HB2 -0.61 0.01 -0.03 -0.04 3.06 2.38 2jmcA2 ASP 60 H 0.17 0.12 0.14 -0.55 8.40 8.29 2jmcA2 ASP 60 HA 0.19 0.24 0.52 -0.75 4.63 4.82 2jmcA2 ASP 60 HB3 0.10 -0.10 0.16 -0.04 2.70 2.82 2jmcA2 ASP 60 HB2 0.11 0.07 0.09 -0.04 2.71 2.94 2jmcA2 TYR 61 H 0.26 0.39 0.39 -0.55 8.29 8.77 2jmcA2 TYR 61 HA 0.10 0.21 0.84 -0.75 4.56 4.95 2jmcA2 TYR 61 HB3 0.06 -0.08 -0.01 -0.04 2.98 2.91 2jmcA2 TYR 61 HD2 -0.40 -0.00 -0.27 -0.04 7.15 6.43 2jmcA2 TYR 61 HE2 0.01 -0.02 -0.23 -0.04 6.85 6.57 2jmcA2 TYR 61 HB2 0.01 0.09 -0.19 -0.04 3.06 2.93 2jmcA2 GLN 62 H -0.96 0.26 0.14 -0.55 8.47 7.37 2jmcA2 GLN 62 HA 0.14 0.12 0.85 -0.75 4.36 4.72 2jmcA2 GLN 62 HB3 -0.06 0.01 -0.10 -0.04 2.02 1.84 2jmcA2 GLN 62 HG3 0.01 -0.03 -0.09 -0.04 2.39 2.24 2jmcA2 GLN 62 HE21 0.03 0.01 -0.08 -0.04 6.97 6.89 2jmcA2 GLN 62 HE22 0.02 -0.03 -0.07 -0.04 7.69 7.57 2jmcA2 GLN 62 HB2 -0.08 -0.04 -0.12 -0.04 2.15 1.86 2jmcA2 GLN 62 HG2 0.05 0.06 0.03 -0.04 2.40 2.50 2jmcA2 GLU 63 H 0.21 0.50 0.05 -0.55 8.60 8.82 2jmcA2 GLU 63 HA 0.24 0.17 0.94 -0.75 4.29 4.89 2jmcA2 GLU 63 HB3 0.20 -0.23 -0.10 -0.04 1.99 1.82 2jmcA2 GLU 63 HG3 0.26 -0.09 -0.05 -0.04 2.34 2.41 2jmcA2 GLU 63 HB2 0.41 0.14 -0.05 -0.04 2.09 2.55 2jmcA2 GLU 63 HG2 0.57 0.08 -0.01 -0.04 2.34 2.94 2jmcA2 SER 64 H 0.12 0.22 0.06 -0.55 8.46 8.31 2jmcA2 SER 64 HA 0.06 0.15 0.91 -0.75 4.49 4.85 2jmcA2 SER 64 HB3 0.04 0.02 0.01 -0.04 3.93 3.96 2jmcA2 SER 64 HB2 0.05 0.01 0.17 -0.04 3.95 4.14 2jmcA2 GLY 65 H 0.06 0.32 -0.12 -0.55 8.43 8.14 2jmcA2 GLY 65 HA2 0.04 0.06 0.29 -0.51 4.01 3.89 2jmcA2 GLY 65 HA3 0.04 0.09 0.39 -0.51 4.01 4.02 2jmcA2 ASP 66 H 0.05 0.18 0.13 -0.55 8.40 8.21 2jmcA2 ASP 66 HA 0.11 -0.15 0.43 -0.75 4.63 4.26 2jmcA2 ASP 66 HB3 0.03 0.27 0.23 -0.04 2.70 3.19 2jmcA2 ASP 66 HB2 0.07 -0.08 0.02 -0.04 2.71 2.69 2jmcA2 ASN 67 H 0.13 0.04 0.27 -0.55 8.53 8.43 2jmcA2 ASN 67 HA -0.01 0.14 0.98 -0.75 4.76 5.11 2jmcA2 ASN 67 HB3 -0.01 0.05 0.12 -0.04 2.79 2.91 2jmcA2 ASN 67 HD21 -0.16 -0.03 -0.10 -0.04 7.03 6.69 2jmcA2 ASN 67 HD22 -0.50 -0.02 -0.07 -0.04 7.74 7.11 2jmcA2 ASN 67 HB2 -0.03 0.06 0.09 -0.04 2.88 2.96 2jmcA2 ALA 68 H -0.22 0.14 0.15 -0.55 8.40 7.92 2jmcA2 ALA 68 HA -1.17 0.10 0.52 -0.75 4.34 3.04 2jmcA2 ALA 68 HB3 -0.38 0.01 0.02 -0.04 1.41 1.02 2jmcA2 PRO 69 HA -1.43 0.09 0.38 -0.51 4.44 2.98 2jmcA2 PRO 69 HB3 -1.85 0.04 0.00 -0.04 2.02 0.17 2jmcA2 PRO 69 HG3 -0.23 0.02 0.05 -0.04 2.03 1.83 2jmcA2 PRO 69 HD3 -1.70 0.16 0.18 -0.04 3.65 2.26 2jmcA2 PRO 69 HB2 -0.88 0.06 0.11 -0.04 2.28 1.52 2jmcA2 PRO 69 HG2 -0.39 0.01 0.10 -0.04 2.03 1.71 2jmcA2 PRO 69 HD2 -1.08 0.05 0.15 -0.04 3.68 2.76 2jmcA2 SER 70 H -0.89 0.41 0.30 -0.55 8.46 7.74 2jmcA2 SER 70 HA -0.27 0.12 0.60 -0.75 4.49 4.18 2jmcA2 SER 70 HB3 -0.24 0.00 0.01 -0.04 3.93 3.65 2jmcA2 SER 70 HB2 -0.35 0.07 0.07 -0.04 3.95 3.70 2jmcA2 TYR 71 H -0.79 0.06 -0.20 -0.55 8.29 6.81 2jmcA2 TYR 71 HA 0.02 0.18 0.81 -0.75 4.56 4.82 2jmcA2 TYR 71 HB3 0.00 0.02 -0.06 -0.04 2.98 2.89 2jmcA2 TYR 71 HD2 0.13 0.08 -0.30 -0.04 7.15 7.01 2jmcA2 TYR 71 HE2 -0.09 0.00 -0.06 -0.04 6.85 6.66 2jmcA2 TYR 71 HB2 0.08 0.01 0.09 -0.04 3.06 3.20 2jmcA2 SER 72 H 0.29 0.07 0.10 -0.55 8.46 8.37 2jmcA2 SER 72 HA 0.40 0.07 0.45 -0.75 4.49 4.65 2jmcA2 SER 72 HB3 0.14 0.13 0.06 -0.04 3.93 4.22 2jmcA2 SER 72 HB2 0.16 -0.04 0.07 -0.04 3.95 4.10 2jmcA2 PRO 73 HA -0.15 0.08 0.43 -0.51 4.44 4.29 2jmcA2 PRO 73 HB3 -1.02 0.08 0.19 -0.04 2.02 1.23 2jmcA2 PRO 73 HG3 -0.19 -0.01 0.15 -0.04 2.03 1.94 2jmcA2 PRO 73 HD3 0.21 0.09 0.19 -0.04 3.65 4.10 2jmcA2 PRO 73 HB2 -0.31 0.10 0.04 -0.04 2.28 2.07 2jmcA2 PRO 73 HG2 -0.06 0.04 0.08 -0.04 2.03 2.05 2jmcA2 PRO 73 HD2 0.12 0.04 0.22 -0.04 3.68 4.02 2jmcA2 PRO 74 HA 0.05 0.08 0.42 -0.51 4.44 4.48 2jmcA2 PRO 74 HB3 0.03 -0.00 0.11 -0.04 2.02 2.11 2jmcA2 PRO 74 HG3 0.09 0.02 0.08 -0.04 2.03 2.18 2jmcA2 PRO 74 HD3 0.20 0.16 0.19 -0.04 3.65 4.16 2jmcA2 PRO 74 HB2 0.09 0.11 -0.04 -0.04 2.28 2.39 2jmcA2 PRO 74 HG2 -0.35 0.01 0.03 -0.04 2.03 1.67 2jmcA2 PRO 74 HD2 -0.50 0.00 0.24 -0.04 3.68 3.39 2jmcA2 PRO 75 HA 0.05 0.08 0.46 -0.51 4.44 4.51 2jmcA2 PRO 75 HB3 0.01 -0.02 0.11 -0.04 2.02 2.09 2jmcA2 PRO 75 HG3 0.01 -0.00 0.09 -0.04 2.03 2.09 2jmcA2 PRO 75 HD3 0.03 0.14 0.19 -0.04 3.65 3.97 2jmcA2 PRO 75 HB2 -0.01 0.09 0.03 -0.04 2.28 2.35 2jmcA2 PRO 75 HG2 0.03 0.02 0.13 -0.04 2.03 2.16 2jmcA2 PRO 75 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 2jmcA2 PRO 76 HA -0.66 0.10 0.34 -0.51 4.44 3.71 2jmcA2 PRO 76 HB3 -0.37 0.06 0.01 -0.04 2.02 1.67 2jmcA2 PRO 76 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 2jmcA2 PRO 76 HD3 0.07 0.24 0.21 -0.04 3.65 4.13 2jmcA2 PRO 76 HB2 -0.98 -0.01 -0.01 -0.04 2.28 1.24 2jmcA2 PRO 76 HG2 -0.17 -0.03 -0.00 -0.04 2.03 1.79 2jmcA2 PRO 76 HD2 -0.03 0.03 0.21 -0.04 3.68 3.84 2jmcA2 PRO 77 HA -0.21 0.13 0.25 -0.51 4.44 4.10 2jmcA2 PRO 77 HB3 -0.19 0.02 0.09 -0.04 2.02 1.90 2jmcA2 PRO 77 HG3 -0.32 -0.02 0.11 -0.04 2.03 1.76 2jmcA2 PRO 77 HD3 -0.71 0.14 0.14 -0.04 3.65 3.18 2jmcA2 PRO 77 HB2 -0.22 0.01 0.09 -0.04 2.28 2.12 2jmcA2 PRO 77 HG2 -0.85 0.06 0.06 -0.04 2.03 1.26 2jmcA2 PRO 77 HD2 -2.27 0.12 0.13 -0.04 3.68 1.62