============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 5 1.000 3.922 3.282 -12.645 -99.200 -91.000 TYR 11 0.840 8.117 3.330 -9.231 -99.200 -91.000 TYR 14 0.840 1.279 0.118 -6.624 -99.200 -91.000 TYR 31 0.840 20.350 11.930 -5.344 -99.200 -91.000 PHE 42 1.000 8.815 3.763 4.336 -99.200 -91.000 PHE 55 1.000 20.154 0.249 8.102 -99.200 -91.000 TRP 56 1.040 19.432 3.522 1.057 -99.200 -91.000 TRP6 56 1.020 18.180 2.487 -0.645 -99.200 -91.000 TYR 63 0.840 21.231 9.892 0.902 -99.200 -91.000 TRP 64 1.040 15.889 11.856 5.535 -99.200 -91.000 TRP6 64 1.020 17.789 11.710 6.928 -99.200 -91.000 HIS 66 0.900 14.954 13.271 -4.728 -99.200 -91.000 TRP 67 1.040 8.465 8.879 -1.159 -99.200 -91.000 TRP6 67 1.020 7.686 6.927 -0.108 -99.200 -91.000 HIS 68 0.900 11.386 10.558 -8.775 -99.200 -91.000 PHE 75 1.000 7.518 -7.381 4.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jngA4 MET 4 H -0.05 0.17 0.12 -0.55 8.47 8.16 2jngA4 MET 4 HA -0.08 -0.01 0.19 -0.75 4.52 3.87 2jngA4 MET 4 HB2 -0.04 0.07 0.04 -0.04 2.15 2.19 2jngA4 MET 4 HB3 -0.03 -0.02 -0.05 -0.04 2.03 1.89 2jngA4 MET 4 HG2 -0.03 -0.26 -0.02 -0.04 2.63 2.28 2jngA4 MET 4 HG3 -0.04 0.04 0.07 -0.04 2.56 2.59 2jngA4 MET 4 HE3 -0.03 0.00 0.01 -0.04 2.10 2.04 2jngA4 ARG 5 H -0.09 0.19 0.12 -0.55 8.46 8.13 2jngA4 ARG 5 HA -0.08 0.11 0.46 -0.75 4.34 4.07 2jngA4 ARG 5 HB2 -0.11 -0.03 0.18 -0.04 1.90 1.91 2jngA4 ARG 5 HB3 -0.05 0.03 0.03 -0.04 1.80 1.77 2jngA4 ARG 5 HG2 -0.09 -0.02 0.07 -0.04 1.67 1.59 2jngA4 ARG 5 HG3 -0.02 -0.03 0.11 -0.04 1.67 1.69 2jngA4 ARG 5 HD2 -0.11 -0.12 0.12 -0.04 3.22 3.07 2jngA4 ARG 5 HD3 -0.01 0.35 0.12 -0.04 3.22 3.63 2jngA4 SER 6 H -0.01 0.11 -0.06 -0.55 8.46 7.95 2jngA4 SER 6 HA 0.06 0.03 0.28 -0.75 4.49 4.11 2jngA4 SER 6 HB2 0.01 0.10 0.09 -0.04 3.95 4.10 2jngA4 SER 6 HB3 -0.00 0.01 0.07 -0.04 3.93 3.96 2jngA4 GLU 7 H 0.09 0.17 -1.03 -0.55 8.60 7.27 2jngA4 GLU 7 HA -0.03 0.13 0.56 -0.75 4.29 4.19 2jngA4 GLU 7 HB2 -0.09 0.22 0.07 -0.04 2.09 2.24 2jngA4 GLU 7 HB3 -0.16 -0.01 0.05 -0.04 1.99 1.82 2jngA4 GLU 7 HG2 -0.03 -0.15 -0.11 -0.04 2.34 2.01 2jngA4 GLU 7 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.21 2jngA4 PHE 8 H 0.35 0.32 -0.06 -0.55 8.34 8.39 2jngA4 PHE 8 HA 0.00 0.17 0.55 -0.75 4.62 4.60 2jngA4 PHE 8 HB2 0.04 0.02 0.16 -0.04 3.15 3.33 2jngA4 PHE 8 HB3 0.04 -0.16 0.09 -0.04 3.06 2.99 2jngA4 PHE 8 HD2 0.01 0.10 0.09 -0.04 7.28 7.44 2jngA4 PHE 8 HE2 -0.11 0.05 -0.01 -0.04 7.38 7.27 2jngA4 PHE 8 HZ 0.13 0.03 -0.00 -0.04 7.32 7.44 2jngA4 ALA 9 H 0.18 0.14 0.14 -0.55 8.40 8.31 2jngA4 ALA 9 HA 0.05 0.17 0.30 -0.75 4.34 4.10 2jngA4 ALA 9 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 2jngA4 SER 10 H 0.12 -0.07 -0.16 -0.55 8.46 7.80 2jngA4 SER 10 HA 0.04 0.36 0.91 -0.75 4.49 5.05 2jngA4 SER 10 HB2 0.04 0.09 -0.06 -0.04 3.95 3.99 2jngA4 SER 10 HB3 0.04 -0.16 0.01 -0.04 3.93 3.79 2jngA4 GLY 11 H 0.15 0.13 -0.46 -0.55 8.43 7.69 2jngA4 GLY 11 HA2 0.14 0.39 0.34 -0.51 4.01 4.36 2jngA4 GLY 11 HA3 0.05 0.17 0.48 -0.51 4.01 4.20 2jngA4 ASN 12 H 0.04 0.76 -0.40 -0.55 8.53 8.38 2jngA4 ASN 12 HA 0.07 0.06 0.44 -0.75 4.76 4.57 2jngA4 ASN 12 HB2 0.02 0.02 -0.05 -0.04 2.88 2.82 2jngA4 ASN 12 HB3 0.02 0.02 0.02 -0.04 2.79 2.81 2jngA4 ASN 12 HD21 0.03 0.01 0.01 -0.04 7.03 7.03 2jngA4 ASN 12 HD22 0.04 0.04 0.02 -0.04 7.74 7.81 2jngA4 THR 13 H 0.03 0.01 -0.65 -0.55 8.28 7.12 2jngA4 THR 13 HA -0.02 0.13 0.28 -0.75 4.39 4.01 2jngA4 THR 13 HB 0.13 0.03 -0.05 -0.04 4.32 4.39 2jngA4 THR 13 HG23 0.12 0.04 0.02 -0.04 1.22 1.36 2jngA4 TYR 14 H -0.25 0.40 -0.46 -0.55 8.29 7.43 2jngA4 TYR 14 HA -0.95 0.09 0.52 -0.75 4.56 3.46 2jngA4 TYR 14 HB2 -1.05 0.06 0.18 -0.04 3.06 2.21 2jngA4 TYR 14 HB3 -0.24 0.01 0.19 -0.04 2.98 2.89 2jngA4 TYR 14 HD2 -0.17 -0.06 0.00 -0.04 7.15 6.88 2jngA4 TYR 14 HE2 0.10 0.05 -0.04 -0.04 6.85 6.92 2jngA4 ALA 15 H 0.03 0.19 -0.04 -0.55 8.40 8.03 2jngA4 ALA 15 HA -0.05 0.08 0.31 -0.75 4.34 3.93 2jngA4 ALA 15 HB3 0.10 0.01 0.07 -0.04 1.41 1.55 2jngA4 LEU 16 H -0.13 0.37 -0.38 -0.55 8.37 7.69 2jngA4 LEU 16 HA -0.27 0.10 0.41 -0.75 4.35 3.84 2jngA4 LEU 16 HB2 -0.10 -0.02 -0.08 -0.04 1.64 1.41 2jngA4 LEU 16 HB3 -0.07 0.01 0.06 -0.04 1.64 1.59 2jngA4 LEU 16 HG -0.09 0.04 -0.17 -0.04 1.64 1.37 2jngA4 LEU 16 HD13 -0.14 0.01 -0.01 -0.04 0.93 0.74 2jngA4 LEU 16 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.73 2jngA4 TYR 17 H -0.07 0.49 -0.17 -0.55 8.29 7.99 2jngA4 TYR 17 HA -0.12 0.05 0.47 -0.75 4.56 4.21 2jngA4 TYR 17 HB2 -0.09 0.02 0.17 -0.04 3.06 3.12 2jngA4 TYR 17 HB3 -0.23 0.08 0.25 -0.04 2.98 3.04 2jngA4 TYR 17 HD2 -0.04 0.00 -0.11 -0.04 7.15 6.96 2jngA4 TYR 17 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 2jngA4 VAL 18 H -0.13 0.60 -0.03 -0.55 8.24 8.14 2jngA4 VAL 18 HA -0.04 -0.01 0.34 -0.75 4.13 3.66 2jngA4 VAL 18 HB 0.02 -0.03 -0.02 -0.04 2.12 2.06 2jngA4 VAL 18 HG13 -0.33 0.05 0.04 -0.04 0.97 0.69 2jngA4 VAL 18 HG23 0.02 0.06 0.03 -0.04 0.95 1.03 2jngA4 ARG 19 H -0.36 0.36 -0.41 -0.55 8.46 7.49 2jngA4 ARG 19 HA -0.57 0.02 0.28 -0.75 4.34 3.32 2jngA4 ARG 19 HB2 -1.11 0.17 0.14 -0.04 1.90 1.06 2jngA4 ARG 19 HB3 -0.50 0.08 -0.01 -0.04 1.80 1.33 2jngA4 ARG 19 HG2 -0.75 0.01 0.06 -0.04 1.67 0.95 2jngA4 ARG 19 HG3 -1.25 -0.04 -0.01 -0.04 1.67 0.33 2jngA4 ARG 19 HD2 -0.25 -0.06 -0.05 -0.04 3.22 2.82 2jngA4 ARG 19 HD3 -0.34 -0.01 -0.07 -0.04 3.22 2.75 2jngA4 ASP 20 H -0.28 0.29 -0.61 -0.55 8.40 7.25 2jngA4 ASP 20 HA -0.17 0.05 0.44 -0.75 4.63 4.20 2jngA4 ASP 20 HB2 -0.20 -0.04 0.09 -0.04 2.71 2.51 2jngA4 ASP 20 HB3 -0.35 0.23 0.22 -0.04 2.70 2.77 2jngA4 THR 21 H -0.26 0.27 -0.01 -0.55 8.28 7.74 2jngA4 THR 21 HA -0.10 0.09 0.37 -0.75 4.39 3.99 2jngA4 THR 21 HB -0.12 -0.01 0.04 -0.04 4.32 4.19 2jngA4 THR 21 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.11 2jngA4 LEU 22 H -0.14 0.60 -0.09 -0.55 8.37 8.19 2jngA4 LEU 22 HA -0.14 -0.09 0.36 -0.75 4.35 3.73 2jngA4 LEU 22 HB2 -0.12 -0.09 0.05 -0.04 1.64 1.44 2jngA4 LEU 22 HB3 -0.23 0.06 0.05 -0.04 1.64 1.48 2jngA4 LEU 22 HG -1.09 0.05 -0.23 -0.04 1.64 0.32 2jngA4 LEU 22 HD13 -0.15 -0.02 -0.10 -0.04 0.93 0.63 2jngA4 LEU 22 HD23 -0.35 -0.04 -0.16 -0.04 0.89 0.31 2jngA4 GLN 23 H -0.00 0.14 0.33 -0.55 8.47 8.38 2jngA4 GLN 23 HA 0.12 0.20 0.77 -0.75 4.36 4.69 2jngA4 GLN 23 HB2 0.15 -0.08 0.08 -0.04 2.15 2.26 2jngA4 GLN 23 HB3 0.13 0.05 0.12 -0.04 2.02 2.27 2jngA4 GLN 23 HG2 0.05 0.03 -0.02 -0.04 2.40 2.41 2jngA4 GLN 23 HG3 0.04 0.21 -0.02 -0.04 2.39 2.58 2jngA4 GLN 23 HE21 0.02 -0.06 0.02 -0.04 6.97 6.90 2jngA4 GLN 23 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 2jngA4 PRO 24 HA 0.22 0.29 0.49 -0.51 4.44 4.93 2jngA4 PRO 24 HB2 0.05 -0.05 0.11 -0.04 2.28 2.36 2jngA4 PRO 24 HB3 -0.03 0.21 0.19 -0.04 2.02 2.35 2jngA4 PRO 24 HG2 0.08 -0.01 0.13 -0.04 2.03 2.18 2jngA4 PRO 24 HG3 0.14 0.06 0.09 -0.04 2.03 2.28 2jngA4 PRO 24 HD2 0.13 0.07 0.22 -0.04 3.68 4.06 2jngA4 PRO 24 HD3 0.24 0.16 0.22 -0.04 3.65 4.23 2jngA4 GLY 25 H 0.07 0.66 0.35 -0.55 8.43 8.97 2jngA4 GLY 25 HA2 0.06 -0.05 0.35 -0.51 4.01 3.85 2jngA4 GLY 25 HA3 0.14 0.18 0.79 -0.51 4.01 4.60 2jngA4 MET 26 H 0.13 0.41 -0.13 -0.55 8.47 8.34 2jngA4 MET 26 HA -0.48 0.13 0.71 -0.75 4.52 4.12 2jngA4 MET 26 HB2 -0.04 0.01 0.06 -0.04 2.15 2.14 2jngA4 MET 26 HB3 -0.06 0.13 0.18 -0.04 2.03 2.25 2jngA4 MET 26 HG2 -0.24 0.05 -0.08 -0.04 2.63 2.32 2jngA4 MET 26 HG3 -0.66 -0.01 0.15 -0.04 2.56 1.99 2jngA4 MET 26 HE3 0.08 0.02 0.02 -0.04 2.10 2.18 2jngA4 ARG 27 H -0.38 0.27 0.33 -0.55 8.46 8.12 2jngA4 ARG 27 HA -0.11 0.22 0.85 -0.75 4.34 4.54 2jngA4 ARG 27 HB2 -0.12 -0.03 0.17 -0.04 1.90 1.88 2jngA4 ARG 27 HB3 -0.05 0.02 0.16 -0.04 1.80 1.88 2jngA4 ARG 27 HG2 -0.03 0.00 0.00 -0.04 1.67 1.61 2jngA4 ARG 27 HG3 -0.07 0.08 0.13 -0.04 1.67 1.77 2jngA4 ARG 27 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2jngA4 ARG 27 HD3 0.03 0.01 0.02 -0.04 3.22 3.23 2jngA4 VAL 28 H -0.12 0.82 0.45 -0.55 8.24 8.84 2jngA4 VAL 28 HA -0.02 0.09 1.02 -0.75 4.13 4.47 2jngA4 VAL 28 HB 0.01 0.02 -0.04 -0.04 2.12 2.07 2jngA4 VAL 28 HG13 -0.11 0.02 -0.28 -0.04 0.97 0.56 2jngA4 VAL 28 HG23 -0.42 -0.01 -0.31 -0.04 0.95 0.18 2jngA4 ARG 29 H 0.11 0.68 0.33 -0.55 8.46 9.02 2jngA4 ARG 29 HA 0.25 0.26 1.06 -0.75 4.34 5.14 2jngA4 ARG 29 HB2 0.09 0.01 -0.05 -0.04 1.90 1.91 2jngA4 ARG 29 HB3 0.10 -0.06 0.07 -0.04 1.80 1.87 2jngA4 ARG 29 HG2 0.08 0.02 -0.30 -0.04 1.67 1.43 2jngA4 ARG 29 HG3 0.09 0.11 -0.06 -0.04 1.67 1.77 2jngA4 ARG 29 HD2 0.04 0.02 -0.04 -0.04 3.22 3.20 2jngA4 ARG 29 HD3 0.05 -0.00 -0.05 -0.04 3.22 3.18 2jngA4 MET 30 H 0.26 0.81 0.24 -0.55 8.47 9.24 2jngA4 MET 30 HA 0.15 0.10 0.66 -0.75 4.52 4.68 2jngA4 MET 30 HB2 -0.94 -0.03 0.04 -0.04 2.15 1.18 2jngA4 MET 30 HB3 -0.27 0.03 0.25 -0.04 2.03 1.99 2jngA4 MET 30 HG2 -0.52 -0.08 -0.21 -0.04 2.63 1.78 2jngA4 MET 30 HG3 -0.17 -0.05 -0.26 -0.04 2.56 2.04 2jngA4 MET 30 HE3 -0.06 0.01 -0.07 -0.04 2.10 1.94 2jngA4 LEU 31 H 0.08 0.67 0.38 -0.55 8.37 8.95 2jngA4 LEU 31 HA 0.03 0.09 0.57 -0.75 4.35 4.28 2jngA4 LEU 31 HB2 0.07 0.10 0.07 -0.04 1.64 1.84 2jngA4 LEU 31 HB3 0.03 -0.05 0.10 -0.04 1.64 1.68 2jngA4 LEU 31 HG 0.12 0.07 -0.07 -0.04 1.64 1.73 2jngA4 LEU 31 HD13 0.10 -0.01 -0.18 -0.04 0.93 0.80 2jngA4 LEU 31 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 2jngA4 ASP 32 H -0.02 0.18 -0.10 -0.55 8.40 7.91 2jngA4 ASP 32 HA -0.01 0.17 0.84 -0.75 4.63 4.87 2jngA4 ASP 32 HB2 0.01 0.05 -0.25 -0.04 2.71 2.47 2jngA4 ASP 32 HB3 -0.00 -0.03 -0.08 -0.04 2.70 2.55 2jngA4 ASP 33 H -0.01 0.18 0.16 -0.55 8.40 8.18 2jngA4 ASP 33 HA -0.07 0.23 0.94 -0.75 4.63 4.97 2jngA4 ASP 33 HB2 -0.05 -0.12 0.16 -0.04 2.71 2.66 2jngA4 ASP 33 HB3 -0.02 0.03 0.18 -0.04 2.70 2.84 2jngA4 TYR 34 H -0.05 0.88 0.23 -0.55 8.29 8.80 2jngA4 TYR 34 HA -0.05 0.12 0.84 -0.75 4.56 4.72 2jngA4 TYR 34 HB2 -0.05 0.06 -0.38 -0.04 3.06 2.66 2jngA4 TYR 34 HB3 -0.05 -0.01 0.04 -0.04 2.98 2.92 2jngA4 TYR 34 HD2 0.09 0.01 0.01 -0.04 7.15 7.22 2jngA4 TYR 34 HE2 0.10 0.04 -0.02 -0.04 6.85 6.93 2jngA4 GLU 35 H -0.19 0.20 0.06 -0.55 8.60 8.13 2jngA4 GLU 35 HA -0.21 0.05 0.32 -0.75 4.29 3.70 2jngA4 GLU 35 HB2 -0.54 0.09 -0.30 -0.04 2.09 1.30 2jngA4 GLU 35 HB3 -0.22 0.04 0.12 -0.04 1.99 1.90 2jngA4 GLU 35 HG2 -0.30 0.02 0.06 -0.04 2.34 2.08 2jngA4 GLU 35 HG3 -1.08 -0.04 -0.10 -0.04 2.34 1.08 2jngA4 GLU 36 H -0.24 0.10 -0.73 -0.55 8.60 7.18 2jngA4 GLU 36 HA -0.20 0.05 0.34 -0.75 4.29 3.72 2jngA4 GLU 36 HB2 -0.32 0.28 0.08 -0.04 2.09 2.09 2jngA4 GLU 36 HB3 -0.75 -0.05 -0.05 -0.04 1.99 1.10 2jngA4 GLU 36 HG2 -0.29 -0.06 -0.14 -0.04 2.34 1.81 2jngA4 GLU 36 HG3 -0.18 0.01 0.09 -0.04 2.34 2.22 2jngA4 ILE 37 H -0.37 0.39 0.17 -0.55 8.25 7.89 2jngA4 ILE 37 HA -0.40 0.16 0.73 -0.75 4.18 3.92 2jngA4 ILE 37 HB -0.47 0.03 0.07 -0.04 1.89 1.48 2jngA4 ILE 37 HG12 -0.75 0.02 -0.02 -0.04 1.49 0.70 2jngA4 ILE 37 HG13 -0.80 0.01 -0.07 -0.04 1.21 0.31 2jngA4 ILE 37 HG23 -1.31 0.02 -0.01 -0.04 0.93 -0.40 2jngA4 ILE 37 HD13 -0.51 0.02 -0.19 -0.04 0.88 0.16 2jngA4 SER 38 H -0.31 0.16 0.17 -0.55 8.46 7.93 2jngA4 SER 38 HA -0.13 0.07 0.94 -0.75 4.49 4.61 2jngA4 SER 38 HB2 -0.12 0.03 -0.05 -0.04 3.95 3.77 2jngA4 SER 38 HB3 -0.09 0.04 0.01 -0.04 3.93 3.85 2jngA4 ALA 39 H -0.08 0.07 -0.11 -0.55 8.40 7.74 2jngA4 ALA 39 HA -0.06 0.15 0.10 -0.75 4.34 3.78 2jngA4 ALA 39 HB3 -0.03 -0.00 -0.09 -0.04 1.41 1.24 2jngA4 GLY 40 H -0.03 0.82 0.34 -0.55 8.43 9.02 2jngA4 GLY 40 HA2 0.01 -0.00 0.35 -0.51 4.01 3.86 2jngA4 GLY 40 HA3 -0.01 0.18 0.84 -0.51 4.01 4.51 2jngA4 ASP 41 H -0.10 0.45 -0.09 -0.55 8.40 8.11 2jngA4 ASP 41 HA -0.00 0.05 0.59 -0.75 4.63 4.51 2jngA4 ASP 41 HB2 -0.23 0.06 0.18 -0.04 2.71 2.68 2jngA4 ASP 41 HB3 -0.45 -0.05 0.10 -0.04 2.70 2.27 2jngA4 GLU 42 H 0.13 0.06 0.32 -0.55 8.60 8.57 2jngA4 GLU 42 HA 0.26 0.31 1.16 -0.75 4.29 5.28 2jngA4 GLU 42 HB2 0.08 -0.08 0.16 -0.04 2.09 2.20 2jngA4 GLU 42 HB3 0.07 0.07 0.14 -0.04 1.99 2.23 2jngA4 GLU 42 HG2 0.08 0.03 -0.03 -0.04 2.34 2.39 2jngA4 GLU 42 HG3 0.07 0.10 0.01 -0.04 2.34 2.47 2jngA4 GLY 43 H 0.03 0.71 0.44 -0.55 8.43 9.06 2jngA4 GLY 43 HA2 -0.18 0.08 1.15 -0.51 4.01 4.55 2jngA4 GLY 43 HA3 -0.84 -0.01 0.16 -0.51 4.01 2.81 2jngA4 GLU 44 H -0.30 0.84 0.38 -0.55 8.60 8.97 2jngA4 GLU 44 HA -0.11 0.24 0.89 -0.75 4.29 4.55 2jngA4 GLU 44 HB2 0.02 0.02 -0.08 -0.04 2.09 2.01 2jngA4 GLU 44 HB3 0.06 -0.04 0.08 -0.04 1.99 2.05 2jngA4 GLU 44 HG2 -0.03 0.03 -0.30 -0.04 2.34 2.00 2jngA4 GLU 44 HG3 0.00 0.10 -0.25 -0.04 2.34 2.16 2jngA4 PHE 45 H 0.02 0.61 0.17 -0.55 8.34 8.58 2jngA4 PHE 45 HA -0.28 0.03 0.72 -0.75 4.62 4.34 2jngA4 PHE 45 HB2 -0.19 -0.03 -0.03 -0.04 3.15 2.86 2jngA4 PHE 45 HB3 -0.11 0.12 0.17 -0.04 3.06 3.20 2jngA4 PHE 45 HD2 -0.19 -0.05 -0.61 -0.04 7.28 6.39 2jngA4 PHE 45 HE2 -0.12 -0.02 -0.24 -0.04 7.38 6.96 2jngA4 PHE 45 HZ 0.21 -0.05 -0.20 -0.04 7.32 7.24 2jngA4 ARG 46 H -0.54 0.40 0.42 -0.55 8.46 8.18 2jngA4 ARG 46 HA -0.29 0.10 0.87 -0.75 4.34 4.27 2jngA4 ARG 46 HB2 -0.37 0.09 0.12 -0.04 1.90 1.71 2jngA4 ARG 46 HB3 -0.27 0.00 -0.01 -0.04 1.80 1.48 2jngA4 ARG 46 HG2 -0.19 -0.05 -0.10 -0.04 1.67 1.29 2jngA4 ARG 46 HG3 -0.21 -0.02 -0.05 -0.04 1.67 1.35 2jngA4 ARG 46 HD2 -0.18 0.01 0.00 -0.04 3.22 3.02 2jngA4 ARG 46 HD3 -0.17 0.04 0.02 -0.04 3.22 3.07 2jngA4 GLN 47 H -0.81 0.46 0.32 -0.55 8.47 7.90 2jngA4 GLN 47 HA -0.49 0.14 0.52 -0.75 4.36 3.77 2jngA4 GLN 47 HB2 -0.08 0.03 0.11 -0.04 2.15 2.17 2jngA4 GLN 47 HB3 -0.18 0.18 -0.14 -0.04 2.02 1.83 2jngA4 GLN 47 HG2 -0.11 0.02 -0.14 -0.04 2.40 2.12 2jngA4 GLN 47 HG3 -0.24 -0.11 -0.06 -0.04 2.39 1.94 2jngA4 GLN 47 HE21 0.08 -0.02 -0.15 -0.04 6.97 6.84 2jngA4 GLN 47 HE22 0.01 0.01 -0.08 -0.04 7.69 7.59 2jngA4 SER 48 H 0.09 0.25 0.19 -0.55 8.46 8.44 2jngA4 SER 48 HA 0.17 0.04 1.05 -0.75 4.49 4.99 2jngA4 SER 48 HB2 0.67 0.15 0.03 -0.04 3.95 4.76 2jngA4 SER 48 HB3 0.93 0.00 -0.05 -0.04 3.93 4.77 2jngA4 ASN 49 H 0.24 0.53 0.24 -0.55 8.53 8.99 2jngA4 ASN 49 HA 0.12 0.06 0.87 -0.75 4.76 5.05 2jngA4 ASN 49 HB2 0.15 0.20 0.11 -0.04 2.88 3.30 2jngA4 ASN 49 HB3 0.09 -0.02 -0.00 -0.04 2.79 2.82 2jngA4 ASN 49 HD21 0.12 0.05 -0.08 -0.04 7.03 7.08 2jngA4 ASN 49 HD22 0.21 -0.03 -0.14 -0.04 7.74 7.75 2jngA4 ASN 50 H 0.08 0.12 0.16 -0.55 8.53 8.34 2jngA4 ASN 50 HA 0.07 0.04 0.25 -0.75 4.76 4.36 2jngA4 ASN 50 HB2 0.04 -0.02 0.18 -0.04 2.88 3.03 2jngA4 ASN 50 HB3 0.03 0.02 0.03 -0.04 2.79 2.83 2jngA4 ASN 50 HD21 0.03 -0.00 0.02 -0.04 7.03 7.04 2jngA4 ASN 50 HD22 0.04 0.02 0.02 -0.04 7.74 7.79 2jngA4 GLY 51 H 0.02 0.18 0.14 -0.55 8.43 8.23 2jngA4 GLY 51 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 2jngA4 GLY 51 HA3 0.01 0.10 0.48 -0.51 4.01 4.09 2jngA4 VAL 52 H 0.06 0.27 -0.79 -0.55 8.24 7.23 2jngA4 VAL 52 HA 0.03 0.14 0.66 -0.75 4.13 4.21 2jngA4 VAL 52 HB 0.03 -0.03 0.06 -0.04 2.12 2.14 2jngA4 VAL 52 HG13 0.02 0.00 -0.07 -0.04 0.97 0.88 2jngA4 VAL 52 HG23 0.06 0.03 -0.16 -0.04 0.95 0.84 2jngA4 PRO 53 HA 0.20 -0.01 0.39 -0.51 4.44 4.51 2jngA4 PRO 53 HB2 -0.10 0.05 0.04 -0.04 2.28 2.23 2jngA4 PRO 53 HB3 -0.04 -0.10 0.10 -0.04 2.02 1.94 2jngA4 PRO 53 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 2jngA4 PRO 53 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 2jngA4 PRO 53 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 2jngA4 PRO 53 HD3 0.02 0.17 0.24 -0.04 3.65 4.05 2jngA4 PRO 54 HA 0.07 0.05 0.30 -0.51 4.44 4.35 2jngA4 PRO 54 HB2 0.19 -0.00 -0.07 -0.04 2.28 2.36 2jngA4 PRO 54 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 2jngA4 PRO 54 HG2 0.07 0.03 -0.04 -0.04 2.03 2.04 2jngA4 PRO 54 HG3 -0.02 0.04 0.00 -0.04 2.03 2.01 2jngA4 PRO 54 HD2 0.04 0.00 -0.15 -0.04 3.68 3.54 2jngA4 PRO 54 HD3 -0.02 0.09 0.07 -0.04 3.65 3.75 2jngA4 VAL 55 H 0.04 0.26 0.31 -0.55 8.24 8.30 2jngA4 VAL 55 HA 0.03 0.09 1.06 -0.75 4.13 4.56 2jngA4 VAL 55 HB -0.82 0.12 -0.01 -0.04 2.12 1.38 2jngA4 VAL 55 HG13 -0.56 0.06 -0.08 -0.04 0.97 0.34 2jngA4 VAL 55 HG23 -0.50 0.00 -0.11 -0.04 0.95 0.29 2jngA4 GLN 56 H -0.23 0.68 0.34 -0.55 8.47 8.72 2jngA4 GLN 56 HA -0.87 0.14 0.70 -0.75 4.36 3.58 2jngA4 GLN 56 HB2 -0.50 -0.01 -0.06 -0.04 2.15 1.54 2jngA4 GLN 56 HB3 -0.36 0.05 0.19 -0.04 2.02 1.85 2jngA4 GLN 56 HG2 -0.37 0.02 -0.09 -0.04 2.40 1.93 2jngA4 GLN 56 HG3 -0.46 -0.07 -0.25 -0.04 2.39 1.57 2jngA4 GLN 56 HE21 -0.39 0.02 -0.11 -0.04 6.97 6.45 2jngA4 GLN 56 HE22 -0.95 0.02 -0.17 -0.04 7.69 6.54 2jngA4 VAL 57 H -0.41 0.69 0.39 -0.55 8.24 8.36 2jngA4 VAL 57 HA -0.42 0.11 1.12 -0.75 4.13 4.19 2jngA4 VAL 57 HB -0.48 0.03 0.06 -0.04 2.12 1.68 2jngA4 VAL 57 HG13 -1.31 -0.00 -0.36 -0.04 0.97 -0.75 2jngA4 VAL 57 HG23 -0.28 -0.01 -0.31 -0.04 0.95 0.31 2jngA4 PHE 58 H -0.27 0.66 0.33 -0.55 8.34 8.51 2jngA4 PHE 58 HA -0.22 0.13 0.88 -0.75 4.62 4.65 2jngA4 PHE 58 HB2 -0.21 0.00 0.02 -0.04 3.15 2.92 2jngA4 PHE 58 HB3 -0.22 -0.01 0.18 -0.04 3.06 2.97 2jngA4 PHE 58 HD2 -0.09 -0.07 -0.20 -0.04 7.28 6.88 2jngA4 PHE 58 HE2 -0.02 0.05 -0.22 -0.04 7.38 7.15 2jngA4 PHE 58 HZ -0.01 0.06 -0.12 -0.04 7.32 7.21 2jngA4 TRP 59 H -0.28 0.74 0.34 -0.55 7.97 8.23 2jngA4 TRP 59 HA -0.23 0.12 0.89 -0.75 4.62 4.65 2jngA4 TRP 59 HB2 -0.21 0.05 0.21 -0.04 3.23 3.24 2jngA4 TRP 59 HB3 -0.16 -0.10 0.04 -0.04 3.23 2.97 2jngA4 TRP 59 HD1 -0.03 0.10 -0.02 -0.04 7.22 7.23 2jngA4 TRP 59 HE1 0.10 0.04 -0.11 -0.04 10.20 10.19 2jngA4 TRP 59 HE3 -0.07 0.01 -0.72 -0.04 7.59 6.76 2jngA4 TRP 59 HZ2 0.00 0.00 -0.18 -0.04 7.44 7.23 2jngA4 TRP 59 HZ3 -0.02 0.07 -0.29 -0.04 7.13 6.84 2jngA4 TRP 59 HH2 -0.01 -0.00 -0.31 -0.04 7.19 6.83 2jngA4 GLU 60 H -0.04 0.69 0.50 -0.55 8.60 9.20 2jngA4 GLU 60 HA -0.32 0.12 0.40 -0.75 4.29 3.74 2jngA4 GLU 60 HB2 0.02 0.04 0.05 -0.04 2.09 2.16 2jngA4 GLU 60 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 2jngA4 GLU 60 HG2 0.03 -0.00 -0.06 -0.04 2.34 2.26 2jngA4 GLU 60 HG3 0.03 0.23 0.19 -0.04 2.34 2.75 2jngA4 SER 61 H 0.04 0.13 0.11 -0.55 8.46 8.19 2jngA4 SER 61 HA -0.01 0.17 0.47 -0.75 4.49 4.36 2jngA4 SER 61 HB2 0.02 -0.07 0.22 -0.04 3.95 4.09 2jngA4 SER 61 HB3 -0.01 -0.08 0.14 -0.04 3.93 3.93 2jngA4 THR 62 H -0.03 -0.08 -0.22 -0.55 8.28 7.41 2jngA4 THR 62 HA -0.05 0.21 0.77 -0.75 4.39 4.57 2jngA4 THR 62 HB -0.06 0.05 -0.08 -0.04 4.32 4.19 2jngA4 THR 62 HG23 -0.12 0.01 -0.03 -0.04 1.22 1.04 2jngA4 GLY 63 H -0.13 0.23 0.03 -0.55 8.43 8.01 2jngA4 GLY 63 HA2 -0.17 0.01 0.31 -0.51 4.01 3.64 2jngA4 GLY 63 HA3 -0.00 0.15 0.58 -0.51 4.01 4.23 2jngA4 ARG 64 H -0.14 0.15 0.18 -0.55 8.46 8.10 2jngA4 ARG 64 HA 0.14 0.18 0.86 -0.75 4.34 4.76 2jngA4 ARG 64 HB2 0.06 -0.07 -0.09 -0.04 1.90 1.75 2jngA4 ARG 64 HB3 0.11 0.08 0.07 -0.04 1.80 2.01 2jngA4 ARG 64 HG2 0.06 0.09 -0.15 -0.04 1.67 1.63 2jngA4 ARG 64 HG3 0.01 0.00 -0.59 -0.04 1.67 1.05 2jngA4 ARG 64 HD2 -0.00 -0.05 -0.09 -0.04 3.22 3.03 2jngA4 ARG 64 HD3 0.06 -0.00 -0.04 -0.04 3.22 3.20 2jngA4 THR 65 H 0.15 0.16 0.16 -0.55 8.28 8.20 2jngA4 THR 65 HA 0.02 0.19 1.01 -0.75 4.39 4.85 2jngA4 THR 65 HB -0.37 -0.01 -0.08 -0.04 4.32 3.83 2jngA4 THR 65 HG23 0.07 -0.00 -0.07 -0.04 1.22 1.18 2jngA4 TYR 66 H -0.11 0.59 0.35 -0.55 8.29 8.57 2jngA4 TYR 66 HA 0.08 0.11 0.72 -0.75 4.56 4.72 2jngA4 TYR 66 HB2 0.21 0.06 -0.37 -0.04 3.06 2.92 2jngA4 TYR 66 HB3 0.45 -0.04 -0.07 -0.04 2.98 3.28 2jngA4 TYR 66 HD2 0.23 -0.00 -0.09 -0.04 7.15 7.24 2jngA4 TYR 66 HE2 0.23 -0.02 -0.02 -0.04 6.85 7.00 2jngA4 TRP 67 H -0.17 0.18 0.14 -0.55 7.97 7.57 2jngA4 TRP 67 HA -0.10 0.61 1.03 -0.75 4.62 5.41 2jngA4 TRP 67 HB2 -0.25 -0.01 0.17 -0.04 3.23 3.09 2jngA4 TRP 67 HB3 -0.13 -0.04 0.01 -0.04 3.23 3.03 2jngA4 TRP 67 HD1 -0.07 -0.04 -0.37 -0.04 7.22 6.71 2jngA4 TRP 67 HE1 -0.04 0.02 -0.17 -0.04 10.20 9.96 2jngA4 TRP 67 HE3 -0.14 -0.02 0.04 -0.04 7.59 7.43 2jngA4 TRP 67 HZ2 -0.02 0.02 -0.09 -0.04 7.44 7.31 2jngA4 TRP 67 HZ3 0.04 0.06 -0.05 -0.04 7.13 7.13 2jngA4 TRP 67 HH2 0.01 0.02 -0.07 -0.04 7.19 7.11 2jngA4 VAL 68 H 0.03 0.47 0.33 -0.55 8.24 8.52 2jngA4 VAL 68 HA 0.28 0.19 0.77 -0.75 4.13 4.61 2jngA4 VAL 68 HB 0.15 0.04 -0.14 -0.04 2.12 2.13 2jngA4 VAL 68 HG13 0.24 -0.03 0.00 -0.04 0.97 1.14 2jngA4 VAL 68 HG23 0.65 0.04 -0.20 -0.04 0.95 1.40 2jngA4 HIS 69 H 0.15 0.14 0.10 -0.55 8.41 8.26 2jngA4 HIS 69 HA -0.05 0.25 0.84 -0.75 4.63 4.91 2jngA4 HIS 69 HB2 -0.29 -0.02 0.07 -0.04 3.26 2.99 2jngA4 HIS 69 HB3 -0.51 -0.05 0.00 -0.04 3.20 2.60 2jngA4 HIS 69 HD2 -0.04 -0.01 -0.02 -0.04 6.97 6.86 2jngA4 HIS 69 HE1 0.09 0.05 -0.07 -0.04 7.75 7.77 2jngA4 TRP 70 H 0.20 0.32 0.13 -0.55 7.97 8.07 2jngA4 TRP 70 HA 0.03 0.11 0.27 -0.75 4.62 4.27 2jngA4 TRP 70 HB2 -0.03 -0.07 0.17 -0.04 3.23 3.26 2jngA4 TRP 70 HB3 -0.04 0.02 0.04 -0.04 3.23 3.20 2jngA4 TRP 70 HD1 -0.02 0.03 0.16 -0.04 7.22 7.34 2jngA4 TRP 70 HE1 0.04 0.17 -0.04 -0.04 10.20 10.33 2jngA4 TRP 70 HE3 -0.12 -0.08 -0.06 -0.04 7.59 7.29 2jngA4 TRP 70 HZ2 0.13 -0.03 -0.03 -0.04 7.44 7.47 2jngA4 TRP 70 HZ3 -0.35 0.05 -0.27 -0.04 7.13 6.51 2jngA4 TRP 70 HH2 -0.36 0.13 -0.07 -0.04 7.19 6.85 2jngA4 HIS 71 H -0.02 0.09 -0.20 -0.55 8.41 7.74 2jngA4 HIS 71 HA 0.43 0.13 0.27 -0.75 4.63 4.71 2jngA4 HIS 71 HB2 0.19 -0.00 0.14 -0.04 3.26 3.55 2jngA4 HIS 71 HB3 0.21 -0.05 0.09 -0.04 3.20 3.42 2jngA4 HIS 71 HD2 0.06 0.05 -0.42 -0.04 6.97 6.62 2jngA4 HIS 71 HE1 0.15 0.05 -0.02 -0.04 7.75 7.88 2jngA4 MET 72 H 0.14 0.43 -0.75 -0.55 8.47 7.73 2jngA4 MET 72 HA 0.18 0.12 0.74 -0.75 4.52 4.81 2jngA4 MET 72 HB2 0.08 0.11 0.00 -0.04 2.15 2.30 2jngA4 MET 72 HB3 0.03 -0.08 0.09 -0.04 2.03 2.03 2jngA4 MET 72 HG2 0.06 0.01 -0.12 -0.04 2.63 2.54 2jngA4 MET 72 HG3 -0.07 -0.04 -0.09 -0.04 2.56 2.31 2jngA4 MET 72 HE3 -0.22 0.01 -0.10 -0.04 2.10 1.74 2jngA4 LEU 73 H 0.24 0.46 -0.05 -0.55 8.37 8.48 2jngA4 LEU 73 HA 0.24 0.14 0.83 -0.75 4.35 4.81 2jngA4 LEU 73 HB2 0.10 0.12 0.06 -0.04 1.64 1.89 2jngA4 LEU 73 HB3 0.11 0.00 -0.15 -0.04 1.64 1.56 2jngA4 LEU 73 HG 0.49 -0.02 -0.22 -0.04 1.64 1.85 2jngA4 LEU 73 HD13 0.15 -0.07 -0.24 -0.04 0.93 0.74 2jngA4 LEU 73 HD23 -0.12 -0.00 -0.20 -0.04 0.89 0.53 2jngA4 GLU 74 H 0.19 0.83 0.36 -0.55 8.60 9.43 2jngA4 GLU 74 HA 0.28 0.14 0.86 -0.75 4.29 4.81 2jngA4 GLU 74 HB2 0.15 0.02 0.02 -0.04 2.09 2.24 2jngA4 GLU 74 HB3 0.12 -0.06 0.12 -0.04 1.99 2.13 2jngA4 GLU 74 HG2 0.11 0.05 -0.29 -0.04 2.34 2.17 2jngA4 GLU 74 HG3 0.16 0.00 0.00 -0.04 2.34 2.46 2jngA4 ILE 75 H 0.13 0.18 0.08 -0.55 8.25 8.09 2jngA4 ILE 75 HA 0.00 0.10 0.59 -0.75 4.18 4.12 2jngA4 ILE 75 HB 0.00 0.02 0.01 -0.04 1.89 1.89 2jngA4 ILE 75 HG12 0.00 0.01 -0.41 -0.04 1.49 1.05 2jngA4 ILE 75 HG13 -0.05 0.02 -0.08 -0.04 1.21 1.05 2jngA4 ILE 75 HG23 0.10 0.00 0.09 -0.04 0.93 1.08 2jngA4 ILE 75 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 2jngA4 LEU 76 H -0.03 0.35 0.36 -0.55 8.37 8.50 2jngA4 LEU 76 HA 0.01 0.12 0.68 -0.75 4.35 4.40 2jngA4 LEU 76 HB2 -0.08 0.17 -0.01 -0.04 1.64 1.68 2jngA4 LEU 76 HB3 -0.03 -0.05 -0.08 -0.04 1.64 1.44 2jngA4 LEU 76 HG 0.02 -0.05 -0.18 -0.04 1.64 1.39 2jngA4 LEU 76 HD13 0.01 -0.00 -0.22 -0.04 0.93 0.68 2jngA4 LEU 76 HD23 0.04 0.00 -0.17 -0.04 0.89 0.72 2jngA4 GLY 77 H -0.17 0.42 0.18 -0.55 8.43 8.31 2jngA4 GLY 77 HA2 -0.35 0.07 0.33 -0.51 4.01 3.55 2jngA4 GLY 77 HA3 -0.11 0.06 0.56 -0.51 4.01 4.02 2jngA4 PHE 78 H 0.04 0.18 0.23 -0.55 8.34 8.24 2jngA4 PHE 78 HA 0.02 0.16 0.67 -0.75 4.62 4.72 2jngA4 PHE 78 HB2 0.01 0.02 0.03 -0.04 3.15 3.17 2jngA4 PHE 78 HB3 0.01 0.02 0.17 -0.04 3.06 3.22 2jngA4 PHE 78 HD2 0.01 -0.02 -0.00 -0.04 7.28 7.23 2jngA4 PHE 78 HE2 0.01 0.05 -0.03 -0.04 7.38 7.37 2jngA4 PHE 78 HZ 0.02 0.06 -0.32 -0.04 7.32 7.04 2jngA4 GLU 79 H 0.05 0.26 0.12 -0.55 8.60 8.48 2jngA4 GLU 79 HA 0.08 0.10 0.35 -0.75 4.29 4.06 2jngA4 GLU 79 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 2jngA4 GLU 79 HB3 0.06 -0.02 0.15 -0.04 1.99 2.14 2jngA4 GLU 79 HG2 0.03 0.31 0.15 -0.04 2.34 2.78 2jngA4 GLU 79 HG3 0.04 -0.02 -0.20 -0.04 2.34 2.12 2jngA4 GLU 80 H 0.06 0.01 -0.52 -0.55 8.60 7.60 2jngA4 GLU 80 HA 0.04 0.09 0.23 -0.75 4.29 3.89 2jngA4 GLU 80 HB2 0.06 0.04 -0.06 -0.04 2.09 2.10 2jngA4 GLU 80 HB3 0.04 0.02 0.00 -0.04 1.99 2.01 2jngA4 GLU 80 HG2 0.03 0.01 -0.06 -0.04 2.34 2.29 2jngA4 GLU 80 HG3 0.03 0.01 -0.08 -0.04 2.34 2.25