============================================================================= 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 3.678 5.884 -14.144 -99.200 -91.000 TYR 11 0.840 7.948 2.416 -9.512 -99.200 -91.000 TYR 14 0.840 2.581 -0.428 -6.225 -99.200 -91.000 TYR 31 0.840 19.608 11.845 -6.467 -99.200 -91.000 PHE 42 1.000 8.739 3.463 5.134 -99.200 -91.000 PHE 55 1.000 20.680 0.639 7.968 -99.200 -91.000 TRP 56 1.040 19.577 3.809 0.941 -99.200 -91.000 TRP6 56 1.020 18.408 2.817 -0.857 -99.200 -91.000 TYR 63 0.840 20.268 9.998 0.269 -99.200 -91.000 TRP 64 1.040 16.168 11.980 5.874 -99.200 -91.000 TRP6 64 1.020 18.304 12.170 6.870 -99.200 -91.000 HIS 66 0.900 13.839 13.800 -3.996 -99.200 -91.000 TRP 67 1.040 7.725 9.340 -0.271 -99.200 -91.000 TRP6 67 1.020 7.512 7.322 0.922 -99.200 -91.000 HIS 68 0.900 10.746 11.334 -7.950 -99.200 -91.000 PHE 75 1.000 8.832 -10.001 3.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jngA2 MET 4 H -0.07 0.07 0.05 -0.55 8.47 7.98 2jngA2 MET 4 HA -0.05 0.04 0.14 -0.75 4.52 3.89 2jngA2 MET 4 HB2 -0.08 -0.14 0.15 -0.04 2.15 2.03 2jngA2 MET 4 HB3 -0.05 0.08 0.06 -0.04 2.03 2.09 2jngA2 MET 4 HG2 -0.06 0.07 -0.03 -0.04 2.63 2.58 2jngA2 MET 4 HG3 -0.08 -0.33 -0.16 -0.04 2.56 1.96 2jngA2 MET 4 HE3 -0.06 -0.00 -0.00 -0.04 2.10 1.99 2jngA2 ARG 5 H -0.17 0.20 0.09 -0.55 8.46 8.03 2jngA2 ARG 5 HA -0.20 0.05 0.37 -0.75 4.34 3.81 2jngA2 ARG 5 HB2 -0.56 0.04 0.15 -0.04 1.90 1.49 2jngA2 ARG 5 HB3 -0.19 -0.01 0.10 -0.04 1.80 1.65 2jngA2 ARG 5 HG2 -0.06 -0.10 -0.00 -0.04 1.67 1.46 2jngA2 ARG 5 HG3 -0.42 0.01 0.17 -0.04 1.67 1.38 2jngA2 ARG 5 HD2 -0.01 0.42 0.18 -0.04 3.22 3.76 2jngA2 ARG 5 HD3 -0.15 -0.07 0.09 -0.04 3.22 3.04 2jngA2 SER 6 H -0.10 0.03 -0.57 -0.55 8.46 7.28 2jngA2 SER 6 HA -0.03 0.09 0.14 -0.75 4.49 3.93 2jngA2 SER 6 HB2 -0.06 0.03 -0.07 -0.04 3.95 3.82 2jngA2 SER 6 HB3 -0.04 0.07 0.04 -0.04 3.93 3.96 2jngA2 GLU 7 H -0.19 0.47 -0.47 -0.55 8.60 7.87 2jngA2 GLU 7 HA -0.14 0.06 0.41 -0.75 4.29 3.87 2jngA2 GLU 7 HB2 -0.59 -0.03 0.04 -0.04 2.09 1.47 2jngA2 GLU 7 HB3 -0.32 -0.04 0.04 -0.04 1.99 1.63 2jngA2 GLU 7 HG2 -0.17 0.33 0.13 -0.04 2.34 2.59 2jngA2 GLU 7 HG3 -0.19 -0.05 0.03 -0.04 2.34 2.10 2jngA2 PHE 8 H -0.16 0.19 -0.26 -0.55 8.34 7.56 2jngA2 PHE 8 HA 0.00 0.20 0.57 -0.75 4.62 4.64 2jngA2 PHE 8 HB2 0.01 -0.15 0.19 -0.04 3.15 3.15 2jngA2 PHE 8 HB3 0.02 -0.15 0.24 -0.04 3.06 3.13 2jngA2 PHE 8 HD2 0.04 0.12 0.08 -0.04 7.28 7.48 2jngA2 PHE 8 HE2 0.12 0.06 -0.03 -0.04 7.38 7.49 2jngA2 PHE 8 HZ 0.04 0.07 -0.07 -0.04 7.32 7.32 2jngA2 ALA 9 H 0.20 0.07 0.19 -0.55 8.40 8.31 2jngA2 ALA 9 HA 0.05 0.20 0.40 -0.75 4.34 4.24 2jngA2 ALA 9 HB3 0.05 -0.00 0.14 -0.04 1.41 1.55 2jngA2 SER 10 H 0.07 -0.21 0.02 -0.55 8.46 7.80 2jngA2 SER 10 HA -0.02 0.35 0.72 -0.75 4.49 4.78 2jngA2 SER 10 HB2 -0.00 0.07 -0.09 -0.04 3.95 3.89 2jngA2 SER 10 HB3 -0.02 -0.12 0.01 -0.04 3.93 3.76 2jngA2 GLY 11 H 0.16 -0.14 -0.17 -0.55 8.43 7.73 2jngA2 GLY 11 HA2 0.44 0.09 0.40 -0.51 4.01 4.43 2jngA2 GLY 11 HA3 0.07 0.26 0.62 -0.51 4.01 4.46 2jngA2 ASN 12 H 0.03 -0.07 -0.02 -0.55 8.53 7.92 2jngA2 ASN 12 HA 0.14 0.18 0.34 -0.75 4.76 4.66 2jngA2 ASN 12 HB2 0.01 -0.07 0.08 -0.04 2.88 2.86 2jngA2 ASN 12 HB3 0.04 0.09 -0.00 -0.04 2.79 2.88 2jngA2 ASN 12 HD21 0.04 -0.02 -0.01 -0.04 7.03 7.01 2jngA2 ASN 12 HD22 0.08 0.08 -0.03 -0.04 7.74 7.83 2jngA2 THR 13 H -0.38 0.02 -0.05 -0.55 8.28 7.32 2jngA2 THR 13 HA -0.23 0.14 0.49 -0.75 4.39 4.04 2jngA2 THR 13 HB -2.09 0.04 0.00 -0.04 4.32 2.24 2jngA2 THR 13 HG23 -0.29 0.03 0.03 -0.04 1.22 0.94 2jngA2 TYR 14 H -0.01 0.15 -0.43 -0.55 8.29 7.45 2jngA2 TYR 14 HA 0.10 0.05 0.47 -0.75 4.56 4.43 2jngA2 TYR 14 HB2 0.23 -0.02 0.18 -0.04 3.06 3.41 2jngA2 TYR 14 HB3 0.17 0.18 0.11 -0.04 2.98 3.40 2jngA2 TYR 14 HD2 0.23 0.03 -0.02 -0.04 7.15 7.35 2jngA2 TYR 14 HE2 0.11 0.08 0.03 -0.04 6.85 7.02 2jngA2 ALA 15 H 0.19 0.21 -0.31 -0.55 8.40 7.95 2jngA2 ALA 15 HA 0.24 0.12 0.17 -0.75 4.34 4.12 2jngA2 ALA 15 HB3 0.20 0.04 0.04 -0.04 1.41 1.66 2jngA2 LEU 16 H -0.03 0.21 -0.48 -0.55 8.37 7.52 2jngA2 LEU 16 HA -0.15 0.09 0.35 -0.75 4.35 3.88 2jngA2 LEU 16 HB2 -0.09 -0.04 0.08 -0.04 1.64 1.56 2jngA2 LEU 16 HB3 -0.08 0.20 0.20 -0.04 1.64 1.92 2jngA2 LEU 16 HG -0.06 0.02 -0.29 -0.04 1.64 1.28 2jngA2 LEU 16 HD13 -0.10 0.00 -0.00 -0.04 0.93 0.79 2jngA2 LEU 16 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.76 2jngA2 TYR 17 H 0.02 0.36 -0.09 -0.55 8.29 8.03 2jngA2 TYR 17 HA -0.13 0.06 0.45 -0.75 4.56 4.18 2jngA2 TYR 17 HB2 -0.14 -0.01 0.12 -0.04 3.06 2.99 2jngA2 TYR 17 HB3 -0.26 0.09 0.21 -0.04 2.98 2.98 2jngA2 TYR 17 HD2 -0.22 0.01 -0.01 -0.04 7.15 6.89 2jngA2 TYR 17 HE2 -0.09 0.01 -0.03 -0.04 6.85 6.70 2jngA2 VAL 18 H -0.03 0.62 -0.05 -0.55 8.24 8.23 2jngA2 VAL 18 HA -0.27 -0.02 0.27 -0.75 4.13 3.35 2jngA2 VAL 18 HB 0.10 -0.06 -0.05 -0.04 2.12 2.07 2jngA2 VAL 18 HG13 0.02 0.11 0.07 -0.04 0.97 1.13 2jngA2 VAL 18 HG23 0.25 0.09 0.05 -0.04 0.95 1.31 2jngA2 ARG 19 H -0.24 0.52 -0.22 -0.55 8.46 7.96 2jngA2 ARG 19 HA -0.95 0.01 0.27 -0.75 4.34 2.91 2jngA2 ARG 19 HB2 -1.46 -0.05 0.05 -0.04 1.90 0.40 2jngA2 ARG 19 HB3 -1.23 0.05 0.13 -0.04 1.80 0.71 2jngA2 ARG 19 HG2 -0.37 0.12 0.17 -0.04 1.67 1.55 2jngA2 ARG 19 HG3 -0.42 0.01 -0.28 -0.04 1.67 0.95 2jngA2 ARG 19 HD2 -0.52 -0.06 -0.08 -0.04 3.22 2.52 2jngA2 ARG 19 HD3 -0.48 -0.00 -0.08 -0.04 3.22 2.61 2jngA2 ASP 20 H -0.31 0.26 -0.65 -0.55 8.40 7.14 2jngA2 ASP 20 HA -0.22 0.09 0.58 -0.75 4.63 4.33 2jngA2 ASP 20 HB2 -0.18 -0.01 0.06 -0.04 2.71 2.54 2jngA2 ASP 20 HB3 -0.23 0.09 0.15 -0.04 2.70 2.68 2jngA2 THR 21 H -0.37 0.44 0.04 -0.55 8.28 7.85 2jngA2 THR 21 HA -0.20 0.08 0.39 -0.75 4.39 3.90 2jngA2 THR 21 HB -0.51 0.00 0.03 -0.04 4.32 3.80 2jngA2 THR 21 HG23 -0.19 -0.03 -0.00 -0.04 1.22 0.96 2jngA2 LEU 22 H -0.26 0.51 -0.23 -0.55 8.37 7.84 2jngA2 LEU 22 HA -0.19 -0.10 0.32 -0.75 4.35 3.63 2jngA2 LEU 22 HB2 -0.16 0.02 0.03 -0.04 1.64 1.49 2jngA2 LEU 22 HB3 -0.35 0.04 0.04 -0.04 1.64 1.33 2jngA2 LEU 22 HG -1.02 0.02 -0.23 -0.04 1.64 0.37 2jngA2 LEU 22 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.64 2jngA2 LEU 22 HD23 -0.12 -0.03 -0.18 -0.04 0.89 0.52 2jngA2 GLN 23 H -0.08 0.14 0.33 -0.55 8.47 8.32 2jngA2 GLN 23 HA 0.03 0.18 0.55 -0.75 4.36 4.37 2jngA2 GLN 23 HB2 0.05 -0.13 0.06 -0.04 2.15 2.09 2jngA2 GLN 23 HB3 0.06 0.06 0.05 -0.04 2.02 2.14 2jngA2 GLN 23 HG2 -0.01 0.04 -0.01 -0.04 2.40 2.38 2jngA2 GLN 23 HG3 -0.03 0.26 0.10 -0.04 2.39 2.68 2jngA2 GLN 23 HE21 0.02 -0.05 0.02 -0.04 6.97 6.92 2jngA2 GLN 23 HE22 -0.01 0.07 0.05 -0.04 7.69 7.75 2jngA2 PRO 24 HA 0.35 0.09 0.40 -0.51 4.44 4.77 2jngA2 PRO 24 HB2 0.07 -0.03 0.19 -0.04 2.28 2.47 2jngA2 PRO 24 HB3 0.02 0.14 0.14 -0.04 2.02 2.28 2jngA2 PRO 24 HG2 0.10 -0.00 0.12 -0.04 2.03 2.21 2jngA2 PRO 24 HG3 0.23 0.05 0.09 -0.04 2.03 2.36 2jngA2 PRO 24 HD2 0.11 0.06 0.20 -0.04 3.68 4.01 2jngA2 PRO 24 HD3 0.20 0.21 0.21 -0.04 3.65 4.23 2jngA2 GLY 25 H 0.20 0.61 0.44 -0.55 8.43 9.13 2jngA2 GLY 25 HA2 0.05 -0.03 0.36 -0.51 4.01 3.87 2jngA2 GLY 25 HA3 0.08 0.17 0.89 -0.51 4.01 4.64 2jngA2 MET 26 H 0.17 0.59 0.07 -0.55 8.47 8.76 2jngA2 MET 26 HA 0.04 0.02 0.58 -0.75 4.52 4.40 2jngA2 MET 26 HB2 0.04 0.00 0.14 -0.04 2.15 2.29 2jngA2 MET 26 HB3 0.00 0.08 0.17 -0.04 2.03 2.24 2jngA2 MET 26 HG2 -0.08 0.16 -0.03 -0.04 2.63 2.64 2jngA2 MET 26 HG3 -0.11 -0.15 0.21 -0.04 2.56 2.47 2jngA2 MET 26 HE3 -0.00 0.00 0.12 -0.04 2.10 2.18 2jngA2 ARG 27 H -0.10 0.08 0.31 -0.55 8.46 8.19 2jngA2 ARG 27 HA -0.05 0.20 0.83 -0.75 4.34 4.57 2jngA2 ARG 27 HB2 -0.09 0.00 0.24 -0.04 1.90 2.01 2jngA2 ARG 27 HB3 -0.09 -0.06 0.07 -0.04 1.80 1.69 2jngA2 ARG 27 HG2 -0.03 0.15 0.24 -0.04 1.67 1.98 2jngA2 ARG 27 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 2jngA2 ARG 27 HD2 -0.02 0.00 0.04 -0.04 3.22 3.20 2jngA2 ARG 27 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 2jngA2 VAL 28 H -0.10 0.76 0.45 -0.55 8.24 8.81 2jngA2 VAL 28 HA -0.02 0.22 1.03 -0.75 4.13 4.61 2jngA2 VAL 28 HB -0.03 0.04 0.02 -0.04 2.12 2.11 2jngA2 VAL 28 HG13 -0.06 0.02 -0.31 -0.04 0.97 0.57 2jngA2 VAL 28 HG23 -0.46 -0.02 -0.34 -0.04 0.95 0.09 2jngA2 ARG 29 H 0.10 0.79 0.35 -0.55 8.46 9.14 2jngA2 ARG 29 HA 0.25 0.24 1.06 -0.75 4.34 5.14 2jngA2 ARG 29 HB2 0.09 -0.02 -0.11 -0.04 1.90 1.81 2jngA2 ARG 29 HB3 0.12 -0.07 -0.02 -0.04 1.80 1.79 2jngA2 ARG 29 HG2 0.12 0.13 -0.07 -0.04 1.67 1.80 2jngA2 ARG 29 HG3 0.11 0.10 -0.03 -0.04 1.67 1.81 2jngA2 ARG 29 HD2 0.06 0.01 -0.02 -0.04 3.22 3.23 2jngA2 ARG 29 HD3 0.06 -0.02 -0.07 -0.04 3.22 3.16 2jngA2 MET 30 H 0.32 0.80 0.26 -0.55 8.47 9.30 2jngA2 MET 30 HA 0.27 0.17 0.78 -0.75 4.52 4.98 2jngA2 MET 30 HB2 -0.24 -0.04 0.02 -0.04 2.15 1.85 2jngA2 MET 30 HB3 -0.06 0.00 0.12 -0.04 2.03 2.06 2jngA2 MET 30 HG2 -0.30 -0.07 -0.31 -0.04 2.63 1.91 2jngA2 MET 30 HG3 -0.04 -0.05 -0.23 -0.04 2.56 2.20 2jngA2 MET 30 HE3 0.03 0.01 0.01 -0.04 2.10 2.10 2jngA2 LEU 31 H 0.09 0.24 0.20 -0.55 8.37 8.35 2jngA2 LEU 31 HA 0.04 0.16 0.63 -0.75 4.35 4.42 2jngA2 LEU 31 HB2 0.02 0.02 0.12 -0.04 1.64 1.75 2jngA2 LEU 31 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.56 2jngA2 LEU 31 HG 0.05 0.02 -0.13 -0.04 1.64 1.54 2jngA2 LEU 31 HD13 0.13 0.00 -0.26 -0.04 0.93 0.76 2jngA2 LEU 31 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.68 2jngA2 ASP 32 H 0.02 0.12 0.13 -0.55 8.40 8.12 2jngA2 ASP 32 HA -0.00 0.18 0.89 -0.75 4.63 4.95 2jngA2 ASP 32 HB2 0.02 0.05 0.07 -0.04 2.71 2.80 2jngA2 ASP 32 HB3 -0.00 0.03 -0.12 -0.04 2.70 2.56 2jngA2 ASP 33 H 0.00 0.15 0.16 -0.55 8.40 8.17 2jngA2 ASP 33 HA -0.04 0.12 0.52 -0.75 4.63 4.48 2jngA2 ASP 33 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 2jngA2 ASP 33 HB3 -0.04 0.07 0.06 -0.04 2.70 2.75 2jngA2 TYR 34 H -0.02 0.85 0.25 -0.55 8.29 8.81 2jngA2 TYR 34 HA -0.03 0.13 0.85 -0.75 4.56 4.76 2jngA2 TYR 34 HB2 0.01 0.10 -0.40 -0.04 3.06 2.72 2jngA2 TYR 34 HB3 -0.00 -0.04 0.12 -0.04 2.98 3.02 2jngA2 TYR 34 HD2 0.12 0.02 0.01 -0.04 7.15 7.26 2jngA2 TYR 34 HE2 0.16 0.02 -0.02 -0.04 6.85 6.97 2jngA2 GLU 35 H -0.21 0.21 0.03 -0.55 8.60 8.09 2jngA2 GLU 35 HA -0.23 0.05 0.36 -0.75 4.29 3.72 2jngA2 GLU 35 HB2 -0.59 -0.02 -0.12 -0.04 2.09 1.31 2jngA2 GLU 35 HB3 -0.30 0.16 -0.22 -0.04 1.99 1.59 2jngA2 GLU 35 HG2 -0.15 0.03 -0.10 -0.04 2.34 2.07 2jngA2 GLU 35 HG3 -0.15 -0.01 0.07 -0.04 2.34 2.22 2jngA2 GLU 36 H -0.22 0.21 -0.62 -0.55 8.60 7.41 2jngA2 GLU 36 HA -0.21 0.12 0.73 -0.75 4.29 4.19 2jngA2 GLU 36 HB2 -0.71 -0.01 -0.02 -0.04 2.09 1.31 2jngA2 GLU 36 HB3 -0.37 -0.02 -0.05 -0.04 1.99 1.51 2jngA2 GLU 36 HG2 -0.18 0.08 0.02 -0.04 2.34 2.23 2jngA2 GLU 36 HG3 -0.26 -0.05 -0.43 -0.04 2.34 1.56 2jngA2 ILE 37 H -0.32 0.39 0.22 -0.55 8.25 8.00 2jngA2 ILE 37 HA -0.45 0.19 0.79 -0.75 4.18 3.96 2jngA2 ILE 37 HB -0.46 0.03 0.06 -0.04 1.89 1.49 2jngA2 ILE 37 HG12 -0.67 0.00 -0.01 -0.04 1.49 0.78 2jngA2 ILE 37 HG13 -1.02 0.02 -0.06 -0.04 1.21 0.11 2jngA2 ILE 37 HG23 -1.42 0.03 -0.03 -0.04 0.93 -0.52 2jngA2 ILE 37 HD13 -0.82 0.03 -0.20 -0.04 0.88 -0.15 2jngA2 SER 38 H -0.31 0.17 0.14 -0.55 8.46 7.91 2jngA2 SER 38 HA -0.11 0.06 0.84 -0.75 4.49 4.52 2jngA2 SER 38 HB2 -0.11 0.05 -0.14 -0.04 3.95 3.70 2jngA2 SER 38 HB3 -0.11 0.02 -0.06 -0.04 3.93 3.75 2jngA2 ALA 39 H -0.05 0.08 -0.04 -0.55 8.40 7.84 2jngA2 ALA 39 HA -0.02 0.05 -0.02 -0.75 4.34 3.59 2jngA2 ALA 39 HB3 -0.01 0.00 0.02 -0.04 1.41 1.38 2jngA2 GLY 40 H 0.02 0.53 0.19 -0.55 8.43 8.63 2jngA2 GLY 40 HA2 0.03 0.02 0.37 -0.51 4.01 3.93 2jngA2 GLY 40 HA3 0.01 0.18 0.86 -0.51 4.01 4.55 2jngA2 ASP 41 H -0.03 0.40 -0.16 -0.55 8.40 8.06 2jngA2 ASP 41 HA 0.05 0.08 0.53 -0.75 4.63 4.54 2jngA2 ASP 41 HB2 -0.26 0.19 0.18 -0.04 2.71 2.78 2jngA2 ASP 41 HB3 -0.02 -0.04 -0.00 -0.04 2.70 2.59 2jngA2 GLU 42 H 0.20 0.09 0.30 -0.55 8.60 8.65 2jngA2 GLU 42 HA 0.27 0.32 1.14 -0.75 4.29 5.26 2jngA2 GLU 42 HB2 0.08 -0.08 0.14 -0.04 2.09 2.19 2jngA2 GLU 42 HB3 0.06 0.07 0.16 -0.04 1.99 2.23 2jngA2 GLU 42 HG2 0.09 0.03 -0.04 -0.04 2.34 2.39 2jngA2 GLU 42 HG3 0.09 0.12 -0.24 -0.04 2.34 2.28 2jngA2 GLY 43 H -0.07 0.76 0.43 -0.55 8.43 9.01 2jngA2 GLY 43 HA2 -0.14 -0.10 0.93 -0.51 4.01 4.19 2jngA2 GLY 43 HA3 -0.59 0.04 0.33 -0.51 4.01 3.28 2jngA2 GLU 44 H -0.22 0.77 0.40 -0.55 8.60 9.00 2jngA2 GLU 44 HA -0.06 0.22 0.98 -0.75 4.29 4.68 2jngA2 GLU 44 HB2 0.04 -0.01 -0.11 -0.04 2.09 1.98 2jngA2 GLU 44 HB3 0.06 -0.05 0.01 -0.04 1.99 1.98 2jngA2 GLU 44 HG2 0.01 0.05 -0.26 -0.04 2.34 2.09 2jngA2 GLU 44 HG3 0.03 0.15 -0.25 -0.04 2.34 2.23 2jngA2 PHE 45 H 0.08 0.52 0.09 -0.55 8.34 8.48 2jngA2 PHE 45 HA -0.18 0.08 0.74 -0.75 4.62 4.51 2jngA2 PHE 45 HB2 -0.10 -0.02 -0.06 -0.04 3.15 2.93 2jngA2 PHE 45 HB3 -0.05 0.08 0.18 -0.04 3.06 3.23 2jngA2 PHE 45 HD2 -0.08 -0.05 -0.31 -0.04 7.28 6.80 2jngA2 PHE 45 HE2 0.05 -0.03 -0.25 -0.04 7.38 7.11 2jngA2 PHE 45 HZ 0.21 -0.02 -0.18 -0.04 7.32 7.29 2jngA2 ARG 46 H -0.47 0.31 0.30 -0.55 8.46 8.05 2jngA2 ARG 46 HA -0.29 0.17 0.95 -0.75 4.34 4.43 2jngA2 ARG 46 HB2 -0.28 0.02 0.15 -0.04 1.90 1.75 2jngA2 ARG 46 HB3 -0.21 0.01 0.02 -0.04 1.80 1.58 2jngA2 ARG 46 HG2 -0.15 0.04 -0.18 -0.04 1.67 1.35 2jngA2 ARG 46 HG3 -0.16 -0.02 -0.12 -0.04 1.67 1.34 2jngA2 ARG 46 HD2 -0.23 -0.02 -0.05 -0.04 3.22 2.87 2jngA2 ARG 46 HD3 -0.19 -0.01 -0.05 -0.04 3.22 2.93 2jngA2 GLN 47 H -0.56 0.31 0.29 -0.55 8.47 7.96 2jngA2 GLN 47 HA -0.36 0.15 0.73 -0.75 4.36 4.12 2jngA2 GLN 47 HB2 -0.08 0.03 0.02 -0.04 2.15 2.08 2jngA2 GLN 47 HB3 -0.15 0.12 -0.09 -0.04 2.02 1.86 2jngA2 GLN 47 HG2 -0.19 -0.06 -0.16 -0.04 2.40 1.95 2jngA2 GLN 47 HG3 -0.16 -0.03 0.01 -0.04 2.39 2.17 2jngA2 GLN 47 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 2jngA2 GLN 47 HE22 -0.09 -0.03 -0.06 -0.04 7.69 7.47 2jngA2 SER 48 H 0.03 0.29 0.22 -0.55 8.46 8.46 2jngA2 SER 48 HA 0.07 0.07 0.69 -0.75 4.49 4.57 2jngA2 SER 48 HB2 0.69 0.06 -0.14 -0.04 3.95 4.52 2jngA2 SER 48 HB3 0.19 0.11 0.23 -0.04 3.93 4.41 2jngA2 ASN 49 H 0.33 0.46 0.23 -0.55 8.53 9.00 2jngA2 ASN 49 HA 0.19 0.08 0.90 -0.75 4.76 5.18 2jngA2 ASN 49 HB2 0.17 0.21 0.11 -0.04 2.88 3.33 2jngA2 ASN 49 HB3 0.15 -0.17 -0.01 -0.04 2.79 2.73 2jngA2 ASN 49 HD21 0.05 0.00 -0.01 -0.04 7.03 7.03 2jngA2 ASN 49 HD22 0.06 -0.05 -0.00 -0.04 7.74 7.71 2jngA2 ASN 50 H 0.13 0.08 0.12 -0.55 8.53 8.30 2jngA2 ASN 50 HA -0.15 0.19 0.48 -0.75 4.76 4.52 2jngA2 ASN 50 HB2 -0.04 0.06 0.07 -0.04 2.88 2.92 2jngA2 ASN 50 HB3 -0.03 -0.15 0.15 -0.04 2.79 2.71 2jngA2 ASN 50 HD21 -0.10 -0.07 -0.19 -0.04 7.03 6.63 2jngA2 ASN 50 HD22 -0.16 0.00 -0.12 -0.04 7.74 7.41 2jngA2 GLY 51 H 0.02 0.02 0.07 -0.55 8.43 8.00 2jngA2 GLY 51 HA2 -0.01 0.05 0.37 -0.51 4.01 3.91 2jngA2 GLY 51 HA3 0.02 -0.03 0.29 -0.51 4.01 3.79 2jngA2 VAL 52 H 0.10 -0.04 -0.27 -0.55 8.24 7.49 2jngA2 VAL 52 HA 0.09 0.16 0.69 -0.75 4.13 4.32 2jngA2 VAL 52 HB 0.06 0.03 0.04 -0.04 2.12 2.20 2jngA2 VAL 52 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.91 2jngA2 VAL 52 HG23 0.08 -0.01 -0.04 -0.04 0.95 0.94 2jngA2 PRO 53 HA 0.42 0.00 0.34 -0.51 4.44 4.69 2jngA2 PRO 53 HB2 -0.09 0.00 -0.01 -0.04 2.28 2.13 2jngA2 PRO 53 HB3 0.16 -0.06 0.14 -0.04 2.02 2.22 2jngA2 PRO 53 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 2jngA2 PRO 53 HG3 0.12 0.01 0.09 -0.04 2.03 2.20 2jngA2 PRO 53 HD2 0.07 0.05 0.22 -0.04 3.68 3.98 2jngA2 PRO 53 HD3 0.11 0.16 0.22 -0.04 3.65 4.09 2jngA2 PRO 54 HA -0.19 0.11 0.35 -0.51 4.44 4.21 2jngA2 PRO 54 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.23 2jngA2 PRO 54 HB3 -0.11 0.01 0.03 -0.04 2.02 1.90 2jngA2 PRO 54 HG2 0.03 0.03 -0.03 -0.04 2.03 2.02 2jngA2 PRO 54 HG3 -0.05 0.02 -0.01 -0.04 2.03 1.95 2jngA2 PRO 54 HD2 0.05 -0.07 -0.39 -0.04 3.68 3.22 2jngA2 PRO 54 HD3 -0.06 0.08 0.04 -0.04 3.65 3.67 2jngA2 VAL 55 H -0.29 0.56 0.36 -0.55 8.24 8.32 2jngA2 VAL 55 HA -0.29 0.07 1.04 -0.75 4.13 4.20 2jngA2 VAL 55 HB -2.17 0.12 -0.03 -0.04 2.12 -0.01 2jngA2 VAL 55 HG13 -0.58 0.03 -0.21 -0.04 0.97 0.17 2jngA2 VAL 55 HG23 -0.62 -0.02 -0.26 -0.04 0.95 0.02 2jngA2 GLN 56 H -0.18 0.37 0.33 -0.55 8.47 8.44 2jngA2 GLN 56 HA -0.56 0.17 0.89 -0.75 4.36 4.11 2jngA2 GLN 56 HB2 -0.38 -0.04 0.01 -0.04 2.15 1.69 2jngA2 GLN 56 HB3 -0.28 0.23 0.28 -0.04 2.02 2.22 2jngA2 GLN 56 HG2 -0.46 -0.07 -0.30 -0.04 2.40 1.54 2jngA2 GLN 56 HG3 -1.18 -0.02 -0.17 -0.04 2.39 0.99 2jngA2 GLN 56 HE21 -0.94 -0.01 -0.12 -0.04 6.97 5.86 2jngA2 GLN 56 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.57 2jngA2 VAL 57 H -0.32 0.88 0.46 -0.55 8.24 8.71 2jngA2 VAL 57 HA -0.32 0.18 1.10 -0.75 4.13 4.34 2jngA2 VAL 57 HB -0.50 -0.00 0.03 -0.04 2.12 1.60 2jngA2 VAL 57 HG13 -1.16 0.01 -0.36 -0.04 0.97 -0.59 2jngA2 VAL 57 HG23 -0.24 0.01 -0.32 -0.04 0.95 0.36 2jngA2 PHE 58 H -0.19 0.61 0.31 -0.55 8.34 8.52 2jngA2 PHE 58 HA -0.17 0.08 0.91 -0.75 4.62 4.69 2jngA2 PHE 58 HB2 -0.18 0.02 0.04 -0.04 3.15 2.99 2jngA2 PHE 58 HB3 -0.18 0.00 0.17 -0.04 3.06 3.02 2jngA2 PHE 58 HD2 -0.07 -0.06 -0.17 -0.04 7.28 6.94 2jngA2 PHE 58 HE2 -0.01 0.05 -0.22 -0.04 7.38 7.17 2jngA2 PHE 58 HZ 0.00 0.07 -0.12 -0.04 7.32 7.23 2jngA2 TRP 59 H -0.20 0.61 0.27 -0.55 7.97 8.10 2jngA2 TRP 59 HA -0.22 0.08 0.83 -0.75 4.62 4.56 2jngA2 TRP 59 HB2 -0.19 0.10 0.27 -0.04 3.23 3.37 2jngA2 TRP 59 HB3 -0.14 -0.10 0.06 -0.04 3.23 3.01 2jngA2 TRP 59 HD1 0.00 0.12 0.04 -0.04 7.22 7.34 2jngA2 TRP 59 HE1 0.20 0.02 -0.09 -0.04 10.20 10.28 2jngA2 TRP 59 HE3 -0.05 -0.01 -0.50 -0.04 7.59 7.00 2jngA2 TRP 59 HZ2 0.07 0.02 -0.15 -0.04 7.44 7.35 2jngA2 TRP 59 HZ3 0.01 0.10 -0.40 -0.04 7.13 6.79 2jngA2 TRP 59 HH2 0.04 0.05 -0.28 -0.04 7.19 6.95 2jngA2 GLU 60 H -0.10 0.43 0.54 -0.55 8.60 8.92 2jngA2 GLU 60 HA -0.42 0.11 0.29 -0.75 4.29 3.51 2jngA2 GLU 60 HB2 0.04 0.05 0.03 -0.04 2.09 2.17 2jngA2 GLU 60 HB3 0.00 -0.00 0.02 -0.04 1.99 1.97 2jngA2 GLU 60 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 2jngA2 GLU 60 HG3 0.02 0.03 -0.12 -0.04 2.34 2.23 2jngA2 SER 61 H 0.04 0.29 0.14 -0.55 8.46 8.39 2jngA2 SER 61 HA 0.01 0.15 0.52 -0.75 4.49 4.42 2jngA2 SER 61 HB2 0.02 0.08 0.07 -0.04 3.95 4.08 2jngA2 SER 61 HB3 0.05 0.05 0.20 -0.04 3.93 4.19 2jngA2 THR 62 H 0.01 -0.06 -0.31 -0.55 8.28 7.37 2jngA2 THR 62 HA -0.04 0.19 0.77 -0.75 4.39 4.56 2jngA2 THR 62 HB -0.03 -0.08 0.16 -0.04 4.32 4.32 2jngA2 THR 62 HG23 -0.07 0.02 -0.06 -0.04 1.22 1.07 2jngA2 GLY 63 H -0.13 0.44 0.21 -0.55 8.43 8.41 2jngA2 GLY 63 HA2 -0.13 -0.00 0.29 -0.51 4.01 3.66 2jngA2 GLY 63 HA3 0.00 0.20 0.87 -0.51 4.01 4.57 2jngA2 ARG 64 H -0.10 0.11 0.24 -0.55 8.46 8.16 2jngA2 ARG 64 HA 0.14 0.17 0.81 -0.75 4.34 4.71 2jngA2 ARG 64 HB2 0.07 0.07 0.08 -0.04 1.90 2.08 2jngA2 ARG 64 HB3 0.04 0.08 -0.14 -0.04 1.80 1.74 2jngA2 ARG 64 HG2 -0.02 -0.08 -0.07 -0.04 1.67 1.47 2jngA2 ARG 64 HG3 0.06 -0.03 -0.18 -0.04 1.67 1.48 2jngA2 ARG 64 HD2 -0.01 0.03 -0.07 -0.04 3.22 3.13 2jngA2 ARG 64 HD3 -0.09 -0.02 -0.08 -0.04 3.22 3.00 2jngA2 THR 65 H 0.14 0.16 0.16 -0.55 8.28 8.20 2jngA2 THR 65 HA 0.08 0.11 0.97 -0.75 4.39 4.79 2jngA2 THR 65 HB -0.18 0.02 0.01 -0.04 4.32 4.13 2jngA2 THR 65 HG23 -0.28 -0.01 -0.21 -0.04 1.22 0.68 2jngA2 TYR 66 H -0.05 0.65 0.35 -0.55 8.29 8.70 2jngA2 TYR 66 HA -0.05 0.13 0.74 -0.75 4.56 4.62 2jngA2 TYR 66 HB2 0.16 0.07 -0.24 -0.04 3.06 3.01 2jngA2 TYR 66 HB3 0.50 -0.02 -0.03 -0.04 2.98 3.39 2jngA2 TYR 66 HD2 0.27 -0.03 -0.04 -0.04 7.15 7.31 2jngA2 TYR 66 HE2 0.23 -0.05 -0.01 -0.04 6.85 6.98 2jngA2 TRP 67 H 0.04 0.17 0.13 -0.55 7.97 7.76 2jngA2 TRP 67 HA -0.26 0.37 1.03 -0.75 4.62 5.00 2jngA2 TRP 67 HB2 -0.28 -0.02 0.15 -0.04 3.23 3.04 2jngA2 TRP 67 HB3 -0.26 0.01 -0.04 -0.04 3.23 2.89 2jngA2 TRP 67 HD1 -0.13 0.02 -0.28 -0.04 7.22 6.79 2jngA2 TRP 67 HE1 -0.06 0.02 -0.10 -0.04 10.20 10.02 2jngA2 TRP 67 HE3 0.00 -0.02 0.06 -0.04 7.59 7.59 2jngA2 TRP 67 HZ2 -0.01 0.01 -0.07 -0.04 7.44 7.33 2jngA2 TRP 67 HZ3 0.08 0.04 -0.02 -0.04 7.13 7.18 2jngA2 TRP 67 HH2 0.03 0.02 -0.05 -0.04 7.19 7.14 2jngA2 VAL 68 H -0.18 0.77 0.35 -0.55 8.24 8.63 2jngA2 VAL 68 HA -0.08 0.16 0.76 -0.75 4.13 4.22 2jngA2 VAL 68 HB 0.05 0.06 -0.10 -0.04 2.12 2.09 2jngA2 VAL 68 HG13 0.32 -0.04 0.02 -0.04 0.97 1.24 2jngA2 VAL 68 HG23 0.44 0.03 -0.14 -0.04 0.95 1.23 2jngA2 HIS 69 H 0.12 0.13 0.10 -0.55 8.41 8.21 2jngA2 HIS 69 HA -0.17 0.32 0.88 -0.75 4.63 4.91 2jngA2 HIS 69 HB2 -0.28 -0.02 0.08 -0.04 3.26 3.01 2jngA2 HIS 69 HB3 -0.58 -0.05 0.03 -0.04 3.20 2.57 2jngA2 HIS 69 HD2 -0.03 -0.02 -0.07 -0.04 6.97 6.80 2jngA2 HIS 69 HE1 0.04 0.01 -0.04 -0.04 7.75 7.72 2jngA2 TRP 70 H 0.00 0.41 0.18 -0.55 7.97 8.01 2jngA2 TRP 70 HA 0.04 0.08 0.31 -0.75 4.62 4.30 2jngA2 TRP 70 HB2 -0.00 -0.06 0.16 -0.04 3.23 3.29 2jngA2 TRP 70 HB3 0.02 0.02 0.05 -0.04 3.23 3.28 2jngA2 TRP 70 HD1 -0.01 -0.14 0.07 -0.04 7.22 7.10 2jngA2 TRP 70 HE1 0.03 0.74 0.12 -0.04 10.20 11.04 2jngA2 TRP 70 HE3 -0.04 -0.10 -0.08 -0.04 7.59 7.33 2jngA2 TRP 70 HZ2 0.11 -0.08 -0.24 -0.04 7.44 7.19 2jngA2 TRP 70 HZ3 -0.32 0.03 -0.18 -0.04 7.13 6.62 2jngA2 TRP 70 HH2 -0.06 0.03 -0.12 -0.04 7.19 6.99 2jngA2 HIS 71 H 0.02 0.09 -0.24 -0.55 8.41 7.74 2jngA2 HIS 71 HA 0.27 0.02 0.20 -0.75 4.63 4.37 2jngA2 HIS 71 HB2 0.13 0.16 0.03 -0.04 3.26 3.55 2jngA2 HIS 71 HB3 0.15 -0.05 0.08 -0.04 3.20 3.34 2jngA2 HIS 71 HD2 0.03 0.06 -0.47 -0.04 6.97 6.54 2jngA2 HIS 71 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.66 2jngA2 MET 72 H 0.22 0.44 -0.73 -0.55 8.47 7.84 2jngA2 MET 72 HA 0.16 0.17 0.90 -0.75 4.52 5.00 2jngA2 MET 72 HB2 0.08 -0.08 0.17 -0.04 2.15 2.27 2jngA2 MET 72 HB3 0.22 -0.02 -0.09 -0.04 2.03 2.10 2jngA2 MET 72 HG2 0.12 0.55 0.06 -0.04 2.63 3.31 2jngA2 MET 72 HG3 0.13 -0.05 -0.02 -0.04 2.56 2.58 2jngA2 MET 72 HE3 -0.51 0.01 -0.01 -0.04 2.10 1.55 2jngA2 LEU 73 H 0.29 0.42 -0.10 -0.55 8.37 8.44 2jngA2 LEU 73 HA 0.25 0.15 0.97 -0.75 4.35 4.97 2jngA2 LEU 73 HB2 0.22 0.08 0.07 -0.04 1.64 1.97 2jngA2 LEU 73 HB3 0.12 -0.01 -0.09 -0.04 1.64 1.62 2jngA2 LEU 73 HG 0.11 0.10 -0.20 -0.04 1.64 1.60 2jngA2 LEU 73 HD13 -0.15 -0.01 -0.19 -0.04 0.93 0.55 2jngA2 LEU 73 HD23 0.23 0.00 -0.18 -0.04 0.89 0.90 2jngA2 GLU 74 H 0.21 0.57 0.29 -0.55 8.60 9.13 2jngA2 GLU 74 HA 0.35 0.14 0.92 -0.75 4.29 4.94 2jngA2 GLU 74 HB2 0.18 0.09 -0.01 -0.04 2.09 2.30 2jngA2 GLU 74 HB3 0.15 -0.06 -0.03 -0.04 1.99 2.00 2jngA2 GLU 74 HG2 0.31 -0.02 -0.02 -0.04 2.34 2.57 2jngA2 GLU 74 HG3 0.14 -0.01 -0.07 -0.04 2.34 2.36 2jngA2 ILE 75 H 0.14 0.16 0.13 -0.55 8.25 8.13 2jngA2 ILE 75 HA 0.00 0.15 0.69 -0.75 4.18 4.27 2jngA2 ILE 75 HB 0.03 -0.01 0.06 -0.04 1.89 1.92 2jngA2 ILE 75 HG12 -0.04 0.05 -0.14 -0.04 1.49 1.31 2jngA2 ILE 75 HG13 0.01 -0.01 -0.11 -0.04 1.21 1.05 2jngA2 ILE 75 HG23 -0.07 0.02 -0.32 -0.04 0.93 0.52 2jngA2 ILE 75 HD13 -0.23 0.05 -0.08 -0.04 0.88 0.58 2jngA2 LEU 76 H -0.05 0.43 0.24 -0.55 8.37 8.44 2jngA2 LEU 76 HA -0.03 0.19 0.90 -0.75 4.35 4.66 2jngA2 LEU 76 HB2 -0.12 -0.03 0.14 -0.04 1.64 1.59 2jngA2 LEU 76 HB3 -0.14 0.10 0.04 -0.04 1.64 1.60 2jngA2 LEU 76 HG -0.01 0.03 -0.06 -0.04 1.64 1.56 2jngA2 LEU 76 HD13 0.02 -0.04 -0.45 -0.04 0.93 0.42 2jngA2 LEU 76 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 2jngA2 GLY 77 H -0.20 0.15 0.23 -0.55 8.43 8.06 2jngA2 GLY 77 HA2 -0.30 0.02 0.40 -0.51 4.01 3.62 2jngA2 GLY 77 HA3 -0.13 0.03 0.44 -0.51 4.01 3.83 2jngA2 PHE 78 H 0.03 0.14 0.19 -0.55 8.34 8.15 2jngA2 PHE 78 HA 0.01 0.22 0.68 -0.75 4.62 4.78 2jngA2 PHE 78 HB2 0.00 0.01 0.04 -0.04 3.15 3.17 2jngA2 PHE 78 HB3 0.01 0.03 0.16 -0.04 3.06 3.21 2jngA2 PHE 78 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 2jngA2 PHE 78 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 2jngA2 PHE 78 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2jngA2 GLU 79 H 0.03 0.08 0.11 -0.55 8.60 8.27 2jngA2 GLU 79 HA 0.06 0.09 0.48 -0.75 4.29 4.17 2jngA2 GLU 79 HB2 0.03 0.06 0.04 -0.04 2.09 2.18 2jngA2 GLU 79 HB3 0.04 0.03 0.05 -0.04 1.99 2.06 2jngA2 GLU 79 HG2 0.00 -0.14 0.12 -0.04 2.34 2.28 2jngA2 GLU 79 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 2jngA2 GLU 80 H 0.03 0.15 -0.32 -0.55 8.60 7.91 2jngA2 GLU 80 HA 0.05 0.23 0.41 -0.75 4.29 4.22 2jngA2 GLU 80 HB2 0.03 0.04 -0.22 -0.04 2.09 1.90 2jngA2 GLU 80 HB3 0.03 0.02 -0.03 -0.04 1.99 1.96 2jngA2 GLU 80 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 2jngA2 GLU 80 HG3 0.03 0.03 0.03 -0.04 2.34 2.40