============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 1 0.840 -7.212 9.080 2.275 -99.200 -91.000 HIS 3 0.900 -6.648 9.041 -9.191 -99.200 -91.000 PHE 10 1.000 -26.004 10.515 -12.220 -99.200 -91.000 TYR 14 0.840 -17.163 -1.447 -8.868 -99.200 -91.000 TYR 16 0.840 -13.751 1.584 -4.292 -99.200 -91.000 TRP 28 1.040 -1.257 1.668 0.696 -99.200 -91.000 TRP6 28 1.020 -0.073 -0.288 0.114 -99.200 -91.000 TYR 44 0.840 15.794 7.762 -4.711 -99.200 -91.000 PHE 45 1.000 8.215 5.623 -1.341 -99.200 -91.000 TYR 50 0.840 21.929 0.414 -3.042 -99.200 -91.000 TYR 57 0.840 3.817 -10.268 2.788 -99.200 -91.000 TRP 66 1.040 -6.232 0.530 2.201 -99.200 -91.000 TRP6 66 1.020 -5.335 -1.391 1.175 -99.200 -91.000 TYR 72 0.840 9.110 0.546 5.373 -99.200 -91.000 HIS 74 0.900 11.830 -9.877 8.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jncA12 TYR 44 H 0.11 0.13 0.03 -0.55 8.29 8.02 2jncA12 TYR 44 HA 0.03 -0.23 0.08 -0.75 4.56 3.68 2jncA12 TYR 44 HB2 0.02 -0.07 0.04 -0.04 3.06 3.02 2jncA12 TYR 44 HB3 0.03 0.14 -0.07 -0.04 2.98 3.04 2jncA12 TYR 44 HD2 0.06 0.10 0.14 -0.04 7.15 7.41 2jncA12 TYR 44 HE2 0.09 0.08 0.06 -0.04 6.85 7.04 2jncA12 CYS 45 H 0.03 0.09 -0.02 -0.55 8.50 8.05 2jncA12 CYS 45 HA -0.17 -0.04 0.28 -0.75 4.58 3.90 2jncA12 CYS 45 HB2 -0.01 0.25 -0.05 -0.04 2.97 3.11 2jncA12 CYS 45 HB3 -0.26 -0.08 0.07 -0.04 2.97 2.66 2jncA12 HIS 46 H -0.70 0.05 0.10 -0.55 8.41 7.31 2jncA12 HIS 46 HA 0.05 0.08 0.55 -0.75 4.63 4.56 2jncA12 HIS 46 HB2 0.03 0.12 0.01 -0.04 3.26 3.39 2jncA12 HIS 46 HB3 0.03 -0.02 0.08 -0.04 3.20 3.25 2jncA12 HIS 46 HD2 0.01 0.00 0.01 -0.04 6.97 6.95 2jncA12 HIS 46 HE1 0.00 0.02 -0.01 -0.04 7.75 7.71 2jncA12 ARG 47 H 0.15 0.06 0.15 -0.55 8.46 8.27 2jncA12 ARG 47 HA 0.17 0.19 0.62 -0.75 4.34 4.57 2jncA12 ARG 47 HB2 0.14 -0.01 0.01 -0.04 1.90 2.00 2jncA12 ARG 47 HB3 0.12 0.09 0.05 -0.04 1.80 2.02 2jncA12 ARG 47 HG2 0.08 -0.06 0.10 -0.04 1.67 1.76 2jncA12 ARG 47 HG3 0.08 -0.05 -0.16 -0.04 1.67 1.49 2jncA12 ARG 47 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.18 2jncA12 ARG 47 HD3 0.06 0.05 -0.02 -0.04 3.22 3.27 2jncA12 THR 48 H 0.21 0.19 0.09 -0.55 8.28 8.22 2jncA12 THR 48 HA 0.08 0.17 0.90 -0.75 4.39 4.79 2jncA12 THR 48 HB 0.22 0.00 0.01 -0.04 4.32 4.52 2jncA12 THR 48 HG23 0.05 0.03 -0.08 -0.04 1.22 1.18 2jncA12 THR 49 H 0.05 0.19 0.04 -0.55 8.28 8.02 2jncA12 THR 49 HA 0.05 0.24 0.63 -0.75 4.39 4.56 2jncA12 THR 49 HB 0.01 -0.24 0.09 -0.04 4.32 4.15 2jncA12 THR 49 HG23 0.03 0.03 -0.03 -0.04 1.22 1.22 2jncA12 ILE 50 H -0.02 1.03 0.33 -0.55 8.25 9.03 2jncA12 ILE 50 HA -0.13 0.12 0.60 -0.75 4.18 4.01 2jncA12 ILE 50 HB -0.14 -0.14 -0.43 -0.04 1.89 1.14 2jncA12 ILE 50 HG12 -0.12 0.17 -0.25 -0.04 1.49 1.24 2jncA12 ILE 50 HG13 -0.44 0.08 -0.69 -0.04 1.21 0.12 2jncA12 ILE 50 HG23 -0.37 0.03 -0.07 -0.04 0.93 0.48 2jncA12 ILE 50 HD13 -0.23 -0.02 -0.28 -0.04 0.88 0.32 2jncA12 GLY 51 H -0.10 0.21 0.12 -0.55 8.43 8.11 2jncA12 GLY 51 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 2jncA12 GLY 51 HA3 0.03 0.11 0.32 -0.51 4.01 3.96 2jncA12 ASN 52 H -0.01 0.11 -0.51 -0.55 8.53 7.58 2jncA12 ASN 52 HA -0.05 0.01 0.19 -0.75 4.76 4.16 2jncA12 ASN 52 HB2 -0.04 0.13 0.04 -0.04 2.88 2.97 2jncA12 ASN 52 HB3 -0.10 -0.00 0.13 -0.04 2.79 2.77 2jncA12 ASN 52 HD21 0.04 0.12 -0.31 -0.04 7.03 6.84 2jncA12 ASN 52 HD22 0.01 0.00 -0.10 -0.04 7.74 7.61 2jncA12 PHE 53 H 0.08 0.14 -0.47 -0.55 8.34 7.53 2jncA12 PHE 53 HA -0.01 0.11 0.50 -0.75 4.62 4.46 2jncA12 PHE 53 HB2 -0.02 0.13 -0.18 -0.04 3.15 3.03 2jncA12 PHE 53 HB3 -0.02 -0.04 0.14 -0.04 3.06 3.10 2jncA12 PHE 53 HD2 -0.01 0.08 -0.02 -0.04 7.28 7.29 2jncA12 PHE 53 HE2 -0.01 -0.05 0.02 -0.04 7.38 7.30 2jncA12 PHE 53 HZ -0.01 -0.05 0.02 -0.04 7.32 7.25 2jncA12 SER 54 H 0.03 0.02 -0.02 -0.55 8.46 7.94 2jncA12 SER 54 HA 0.03 -0.05 0.32 -0.75 4.49 4.04 2jncA12 SER 54 HB2 0.04 -0.05 -0.24 -0.04 3.95 3.67 2jncA12 SER 54 HB3 0.06 0.16 0.26 -0.04 3.93 4.36 2jncA12 GLY 55 H 0.02 0.16 0.03 -0.55 8.43 8.09 2jncA12 GLY 55 HA2 -0.00 0.23 0.70 -0.51 4.01 4.42 2jncA12 GLY 55 HA3 -0.02 0.06 0.20 -0.51 4.01 3.74 2jncA12 PRO 56 HA -0.14 0.15 0.77 -0.51 4.44 4.71 2jncA12 PRO 56 HB2 -0.10 -0.09 0.06 -0.04 2.28 2.11 2jncA12 PRO 56 HB3 -0.07 0.10 0.08 -0.04 2.02 2.08 2jncA12 PRO 56 HG2 -0.04 0.04 0.04 -0.04 2.03 2.04 2jncA12 PRO 56 HG3 -0.03 0.09 0.08 -0.04 2.03 2.13 2jncA12 PRO 56 HD2 -0.05 0.10 0.23 -0.04 3.68 3.92 2jncA12 PRO 56 HD3 -0.03 0.19 0.27 -0.04 3.65 4.04 2jncA12 TYR 57 H -0.41 0.11 0.23 -0.55 8.29 7.67 2jncA12 TYR 57 HA -0.10 0.25 0.86 -0.75 4.56 4.82 2jncA12 TYR 57 HB2 -0.20 0.02 0.02 -0.04 3.06 2.86 2jncA12 TYR 57 HB3 -0.08 -0.01 -0.01 -0.04 2.98 2.84 2jncA12 TYR 57 HD2 0.12 0.03 0.06 -0.04 7.15 7.31 2jncA12 TYR 57 HE2 0.05 0.01 -0.00 -0.04 6.85 6.87 2jncA12 THR 58 H -0.21 -0.03 0.09 -0.55 8.28 7.58 2jncA12 THR 58 HA -0.09 0.06 0.33 -0.75 4.39 3.93 2jncA12 THR 58 HB -0.01 0.26 -0.04 -0.04 4.32 4.49 2jncA12 THR 58 HG23 -0.03 0.00 0.14 -0.04 1.22 1.29 2jncA12 TYR 59 H -0.44 -0.09 -0.10 -0.55 8.29 7.11 2jncA12 TYR 59 HA -0.05 0.21 0.80 -0.75 4.56 4.77 2jncA12 TYR 59 HB2 0.01 -0.30 0.18 -0.04 3.06 2.90 2jncA12 TYR 59 HB3 -0.02 0.14 -0.07 -0.04 2.98 2.99 2jncA12 TYR 59 HD2 0.11 0.24 -0.17 -0.04 7.15 7.28 2jncA12 TYR 59 HE2 0.18 0.06 0.04 -0.04 6.85 7.08 2jncA12 CYS 60 H 0.05 -0.23 0.19 -0.55 8.50 7.96 2jncA12 CYS 60 HA -0.20 0.36 0.37 -0.75 4.58 4.36 2jncA12 CYS 60 HB2 -0.18 0.06 -0.03 -0.04 2.97 2.78 2jncA12 CYS 60 HB3 -1.05 0.03 -0.04 -0.04 2.97 1.86 2jncA12 ASN 61 H -0.20 0.19 0.16 -0.55 8.53 8.14 2jncA12 ASN 61 HA 0.21 0.12 0.38 -0.75 4.76 4.72 2jncA12 ASN 61 HB2 0.09 -0.10 0.23 -0.04 2.88 3.07 2jncA12 ASN 61 HB3 0.29 0.00 0.16 -0.04 2.79 3.20 2jncA12 ASN 61 HD21 0.27 0.08 0.06 -0.04 7.03 7.40 2jncA12 ASN 61 HD22 0.15 -0.02 0.01 -0.04 7.74 7.84 2jncA12 THR 62 H 0.25 0.21 -0.99 -0.55 8.28 7.20 2jncA12 THR 62 HA 0.36 0.18 0.52 -0.75 4.39 4.69 2jncA12 THR 62 HB 0.19 -0.01 0.01 -0.04 4.32 4.47 2jncA12 THR 62 HG23 0.12 0.04 -0.09 -0.04 1.22 1.25 2jncA12 THR 63 H 0.28 0.56 0.05 -0.55 8.28 8.63 2jncA12 THR 63 HA -0.41 0.32 0.88 -0.75 4.39 4.42 2jncA12 THR 63 HB -0.35 0.26 -0.09 -0.04 4.32 4.11 2jncA12 THR 63 HG23 -0.07 -0.02 -0.13 -0.04 1.22 0.96 2jncA12 LEU 64 H -0.42 0.30 0.18 -0.55 8.37 7.89 2jncA12 LEU 64 HA -0.06 -0.01 0.68 -0.75 4.35 4.21 2jncA12 LEU 64 HB2 -0.11 0.05 -0.26 -0.04 1.64 1.28 2jncA12 LEU 64 HB3 -0.07 -0.05 -0.01 -0.04 1.64 1.47 2jncA12 LEU 64 HG -0.13 -0.10 0.08 -0.04 1.64 1.45 2jncA12 LEU 64 HD13 -0.14 -0.02 -0.13 -0.04 0.93 0.60 2jncA12 LEU 64 HD23 -0.03 0.06 -0.13 -0.04 0.89 0.75 2jncA12 ASP 65 H 0.17 0.11 0.04 -0.55 8.40 8.17 2jncA12 ASP 65 HA -0.02 0.26 0.84 -0.75 4.63 4.95 2jncA12 ASP 65 HB2 0.10 0.01 -0.06 -0.04 2.71 2.73 2jncA12 ASP 65 HB3 0.14 -0.03 0.00 -0.04 2.70 2.77 2jncA12 GLN 66 H -0.07 0.14 0.08 -0.55 8.47 8.08 2jncA12 GLN 66 HA -0.06 0.07 0.32 -0.75 4.36 3.94 2jncA12 GLN 66 HB2 -0.15 -0.01 0.15 -0.04 2.15 2.10 2jncA12 GLN 66 HB3 -0.18 0.03 0.02 -0.04 2.02 1.85 2jncA12 GLN 66 HG2 -0.09 0.03 0.01 -0.04 2.40 2.31 2jncA12 GLN 66 HG3 -0.07 0.00 0.07 -0.04 2.39 2.35 2jncA12 GLN 66 HE21 -0.28 0.00 -0.00 -0.04 6.97 6.64 2jncA12 GLN 66 HE22 -0.21 0.02 0.01 -0.04 7.69 7.47 2jncA12 ILE 67 H -0.13 0.02 -0.25 -0.55 8.25 7.35 2jncA12 ILE 67 HA -0.98 0.14 0.61 -0.75 4.18 3.20 2jncA12 ILE 67 HB -0.84 0.04 -0.08 -0.04 1.89 0.97 2jncA12 ILE 67 HG12 0.07 0.03 -0.02 -0.04 1.49 1.53 2jncA12 ILE 67 HG13 0.04 -0.12 0.06 -0.04 1.21 1.15 2jncA12 ILE 67 HG23 -0.40 0.02 -0.04 -0.04 0.93 0.46 2jncA12 ILE 67 HD13 0.10 0.00 -0.08 -0.04 0.88 0.86 2jncA12 GLY 68 H -0.01 0.24 0.16 -0.55 8.43 8.28 2jncA12 GLY 68 HA2 -0.07 0.02 0.34 -0.51 4.01 3.79 2jncA12 GLY 68 HA3 0.10 0.05 0.39 -0.51 4.01 4.04 2jncA12 THR 69 H -0.31 0.79 0.41 -0.55 8.28 8.63 2jncA12 THR 69 HA -0.18 0.15 0.71 -0.75 4.39 4.32 2jncA12 THR 69 HB -0.32 -0.05 -0.07 -0.04 4.32 3.83 2jncA12 THR 69 HG23 -1.65 0.02 -0.20 -0.04 1.22 -0.66 2jncA12 CYS 70 H -0.58 -0.09 0.02 -0.55 8.50 7.30 2jncA12 CYS 70 HA -0.39 0.05 0.41 -0.75 4.58 3.90 2jncA12 CYS 70 HB2 -0.23 -0.06 -0.32 -0.04 2.97 2.32 2jncA12 CYS 70 HB3 -0.28 0.21 0.29 -0.04 2.97 3.15 2jncA12 TRP 71 H -0.21 1.13 0.20 -0.55 7.97 8.53 2jncA12 TRP 71 HA -0.25 0.26 0.84 -0.75 4.62 4.71 2jncA12 TRP 71 HB2 -1.18 -0.13 -0.02 -0.04 3.23 1.86 2jncA12 TRP 71 HB3 -2.67 0.02 -0.02 -0.04 3.23 0.51 2jncA12 TRP 71 HD1 -0.53 -0.09 -0.33 -0.04 7.22 6.23 2jncA12 TRP 71 HE1 -0.31 -0.10 -0.05 -0.04 10.20 9.69 2jncA12 TRP 71 HE3 -0.58 0.05 -0.05 -0.04 7.59 6.98 2jncA12 TRP 71 HZ2 -0.18 -0.06 -0.08 -0.04 7.44 7.08 2jncA12 TRP 71 HZ3 -0.10 0.04 -0.12 -0.04 7.13 6.92 2jncA12 TRP 71 HH2 -0.08 0.00 -0.09 -0.04 7.19 6.98 2jncA12 PRO 72 HA 0.18 0.05 0.52 -0.51 4.44 4.68 2jncA12 PRO 72 HB2 -0.00 -0.07 0.12 -0.04 2.28 2.29 2jncA12 PRO 72 HB3 0.05 0.09 0.02 -0.04 2.02 2.13 2jncA12 PRO 72 HG2 0.08 0.09 -0.12 -0.04 2.03 2.03 2jncA12 PRO 72 HG3 0.01 0.06 -0.06 -0.04 2.03 2.01 2jncA12 PRO 72 HD2 0.16 0.13 -0.01 -0.04 3.68 3.92 2jncA12 PRO 72 HD3 -0.06 0.20 -0.48 -0.04 3.65 3.26 2jncA12 GLN 73 H -0.23 0.15 0.10 -0.55 8.47 7.94 2jncA12 GLN 73 HA -0.10 -0.17 0.41 -0.75 4.36 3.75 2jncA12 GLN 73 HB2 0.01 0.02 0.03 -0.04 2.15 2.17 2jncA12 GLN 73 HB3 -1.35 0.02 0.15 -0.04 2.02 0.80 2jncA12 GLN 73 HG2 -0.10 -0.05 0.10 -0.04 2.40 2.32 2jncA12 GLN 73 HG3 -0.02 0.07 0.07 -0.04 2.39 2.46 2jncA12 GLN 73 HE21 -0.03 0.00 0.02 -0.04 6.97 6.93 2jncA12 GLN 73 HE22 0.05 0.01 0.00 -0.04 7.69 7.71 2jncA12 SER 74 H -0.04 -0.17 0.32 -0.55 8.46 8.02 2jncA12 SER 74 HA 0.08 0.22 0.85 -0.75 4.49 4.88 2jncA12 SER 74 HB2 0.22 0.12 -0.01 -0.04 3.95 4.23 2jncA12 SER 74 HB3 -0.27 -0.01 0.01 -0.04 3.93 3.62 2jncA12 ALA 75 H -0.11 -0.28 0.12 -0.55 8.40 7.58 2jncA12 ALA 75 HA -0.03 0.09 0.35 -0.75 4.34 4.00 2jncA12 ALA 75 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 2jncA12 PRO 76 HA -0.12 0.02 0.30 -0.51 4.44 4.13 2jncA12 PRO 76 HB2 -0.05 0.09 0.09 -0.04 2.28 2.37 2jncA12 PRO 76 HB3 -0.06 0.01 -0.11 -0.04 2.02 1.82 2jncA12 PRO 76 HG2 -0.04 -0.01 0.14 -0.04 2.03 2.08 2jncA12 PRO 76 HG3 -0.04 0.07 0.09 -0.04 2.03 2.11 2jncA12 PRO 76 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 2jncA12 PRO 76 HD3 -0.04 0.28 0.19 -0.04 3.65 4.03 2jncA12 GLY 77 H -0.11 0.31 -0.31 -0.55 8.43 7.78 2jncA12 GLY 77 HA2 -0.06 -0.09 0.33 -0.51 4.01 3.68 2jncA12 GLY 77 HA3 -0.05 0.04 0.52 -0.51 4.01 4.01 2jncA12 ALA 78 H -0.09 0.38 0.22 -0.55 8.40 8.37 2jncA12 ALA 78 HA -0.02 0.09 0.71 -0.75 4.34 4.36 2jncA12 ALA 78 HB3 -0.04 0.05 -0.23 -0.04 1.41 1.16 2jncA12 LEU 79 H -0.00 0.21 0.14 -0.55 8.37 8.17 2jncA12 LEU 79 HA 0.07 0.07 0.91 -0.75 4.35 4.65 2jncA12 LEU 79 HB2 -0.00 -0.02 -0.03 -0.04 1.64 1.54 2jncA12 LEU 79 HB3 -0.04 0.04 0.02 -0.04 1.64 1.63 2jncA12 LEU 79 HG 0.06 -0.05 -0.30 -0.04 1.64 1.30 2jncA12 LEU 79 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 2jncA12 LEU 79 HD23 -0.23 -0.00 -0.28 -0.04 0.89 0.34 2jncA12 VAL 80 H 0.17 0.68 0.21 -0.55 8.24 8.76 2jncA12 VAL 80 HA 0.15 0.16 0.97 -0.75 4.13 4.66 2jncA12 VAL 80 HB 0.44 -0.04 0.18 -0.04 2.12 2.66 2jncA12 VAL 80 HG13 0.33 0.02 -0.05 -0.04 0.97 1.23 2jncA12 VAL 80 HG23 0.45 0.05 -0.23 -0.04 0.95 1.18 2jncA12 GLU 81 H 0.11 0.22 0.15 -0.55 8.60 8.53 2jncA12 GLU 81 HA 0.27 0.32 0.90 -0.75 4.29 5.02 2jncA12 GLU 81 HB2 0.06 0.06 -0.03 -0.04 2.09 2.14 2jncA12 GLU 81 HB3 0.24 -0.06 -0.12 -0.04 1.99 2.00 2jncA12 GLU 81 HG2 -0.63 0.01 -0.16 -0.04 2.34 1.52 2jncA12 GLU 81 HG3 -0.16 -0.10 -0.34 -0.04 2.34 1.70 2jncA12 ARG 82 H 0.23 0.06 0.23 -0.55 8.46 8.43 2jncA12 ARG 82 HA 0.10 0.25 0.79 -0.75 4.34 4.72 2jncA12 ARG 82 HB2 0.06 0.11 -0.04 -0.04 1.90 2.00 2jncA12 ARG 82 HB3 0.08 0.12 -0.07 -0.04 1.80 1.89 2jncA12 ARG 82 HG2 0.38 0.04 -0.08 -0.04 1.67 1.98 2jncA12 ARG 82 HG3 0.31 0.12 0.18 -0.04 1.67 2.24 2jncA12 ARG 82 HD2 0.22 -0.02 -0.07 -0.04 3.22 3.31 2jncA12 ARG 82 HD3 0.15 -0.27 0.11 -0.04 3.22 3.17 2jncA12 PRO 83 HA 0.06 0.20 0.35 -0.51 4.44 4.54 2jncA12 PRO 83 HB2 0.04 0.10 0.18 -0.04 2.28 2.55 2jncA12 PRO 83 HB3 0.04 -0.04 0.09 -0.04 2.02 2.07 2jncA12 PRO 83 HG2 0.03 0.07 0.04 -0.04 2.03 2.14 2jncA12 PRO 83 HG3 0.03 -0.00 0.08 -0.04 2.03 2.09 2jncA12 PRO 83 HD2 0.04 0.11 0.21 -0.04 3.68 4.00 2jncA12 PRO 83 HD3 0.06 0.09 0.11 -0.04 3.65 3.87 2jncA12 CYS 84 H 0.07 0.52 0.33 -0.55 8.50 8.86 2jncA12 CYS 84 HA 0.00 -0.16 0.21 -0.75 4.58 3.88 2jncA12 CYS 84 HB2 0.02 0.29 -0.50 -0.04 2.97 2.73 2jncA12 CYS 84 HB3 -0.01 0.09 0.10 -0.04 2.97 3.11 2jncA12 PRO 85 HA 0.29 0.01 0.45 -0.51 4.44 4.67 2jncA12 PRO 85 HB2 0.43 -0.17 -0.05 -0.04 2.28 2.46 2jncA12 PRO 85 HB3 0.27 -0.04 0.03 -0.04 2.02 2.23 2jncA12 PRO 85 HG2 0.05 0.11 0.05 -0.04 2.03 2.20 2jncA12 PRO 85 HG3 -0.07 -0.00 0.02 -0.04 2.03 1.93 2jncA12 PRO 85 HD2 -0.05 0.24 0.14 -0.04 3.68 3.97 2jncA12 PRO 85 HD3 -0.15 -0.01 0.10 -0.04 3.65 3.54 2jncA12 GLU 86 H 0.17 0.10 0.10 -0.55 8.60 8.41 2jncA12 GLU 86 HA 0.03 0.20 0.53 -0.75 4.29 4.30 2jncA12 GLU 86 HB2 0.03 0.02 0.09 -0.04 2.09 2.18 2jncA12 GLU 86 HB3 -0.02 -0.00 -0.04 -0.04 1.99 1.89 2jncA12 GLU 86 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.25 2jncA12 GLU 86 HG3 -0.00 0.02 0.06 -0.04 2.34 2.37 2jncA12 TYR 87 H -0.05 0.00 -0.17 -0.55 8.29 7.52 2jncA12 TYR 87 HA -0.10 0.11 0.47 -0.75 4.56 4.28 2jncA12 TYR 87 HB2 -0.13 0.17 -0.18 -0.04 3.06 2.87 2jncA12 TYR 87 HB3 -0.24 -0.04 0.13 -0.04 2.98 2.79 2jncA12 TYR 87 HD2 -0.10 -0.06 0.08 -0.04 7.15 7.03 2jncA12 TYR 87 HE2 -0.08 -0.01 0.02 -0.04 6.85 6.73 2jncA12 PHE 88 H 0.21 0.09 0.09 -0.55 8.34 8.18 2jncA12 PHE 88 HA -0.03 0.24 0.93 -0.75 4.62 5.00 2jncA12 PHE 88 HB2 0.06 0.12 0.04 -0.04 3.15 3.32 2jncA12 PHE 88 HB3 0.07 0.01 0.10 -0.04 3.06 3.20 2jncA12 PHE 88 HD2 0.01 -0.02 0.03 -0.04 7.28 7.27 2jncA12 PHE 88 HE2 -0.03 0.03 -0.00 -0.04 7.38 7.33 2jncA12 PHE 88 HZ -0.06 0.14 -0.24 -0.04 7.32 7.12 2jncA12 ASN 89 H 0.18 -0.06 0.15 -0.55 8.53 8.26 2jncA12 ASN 89 HA 0.08 0.25 0.78 -0.75 4.76 5.12 2jncA12 ASN 89 HB2 0.10 -0.12 0.02 -0.04 2.88 2.83 2jncA12 ASN 89 HB3 0.07 -0.02 0.04 -0.04 2.79 2.83 2jncA12 ASN 89 HD21 0.07 -0.09 0.11 -0.04 7.03 7.07 2jncA12 ASN 89 HD22 0.09 0.03 0.03 -0.04 7.74 7.85 2jncA12 GLY 90 H 0.05 0.17 0.06 -0.55 8.43 8.17 2jncA12 GLY 90 HA2 0.09 0.13 0.42 -0.51 4.01 4.14 2jncA12 GLY 90 HA3 0.04 0.03 0.39 -0.51 4.01 3.95 2jncA12 ILE 91 H 0.12 0.81 -0.26 -0.55 8.25 8.37 2jncA12 ILE 91 HA -0.32 0.10 0.57 -0.75 4.18 3.77 2jncA12 ILE 91 HB -0.08 -0.22 -0.48 -0.04 1.89 1.07 2jncA12 ILE 91 HG12 -0.03 -0.03 -0.54 -0.04 1.49 0.85 2jncA12 ILE 91 HG13 0.01 0.07 -0.21 -0.04 1.21 1.04 2jncA12 ILE 91 HG23 -0.59 0.01 -0.08 -0.04 0.93 0.23 2jncA12 ILE 91 HD13 -0.21 0.03 0.10 -0.04 0.88 0.76 2jncA12 LYS 92 H -0.82 0.15 0.01 -0.55 8.42 7.21 2jncA12 LYS 92 HA -0.49 0.29 0.90 -0.75 4.32 4.26 2jncA12 LYS 92 HB2 -0.81 0.00 -0.11 -0.04 1.87 0.91 2jncA12 LYS 92 HB3 -0.37 -0.03 0.17 -0.04 1.79 1.52 2jncA12 LYS 92 HG2 -0.48 -0.03 0.06 -0.04 1.46 0.96 2jncA12 LYS 92 HG3 -0.26 -0.04 0.12 -0.04 1.46 1.25 2jncA12 LYS 92 HD2 -0.70 0.11 0.25 -0.04 1.69 1.31 2jncA12 LYS 92 HD3 -0.41 -0.06 0.06 -0.04 1.68 1.23 2jncA12 LYS 92 HE2 -0.14 -0.11 -0.05 -0.04 2.99 2.65 2jncA12 LYS 92 HE3 -0.18 0.01 -0.41 -0.04 2.99 2.37 2jncA12 TYR 93 H -0.27 0.34 -0.01 -0.55 8.29 7.79 2jncA12 TYR 93 HA -0.06 0.07 0.40 -0.75 4.56 4.22 2jncA12 TYR 93 HB2 -0.04 -0.11 0.13 -0.04 3.06 3.00 2jncA12 TYR 93 HB3 -0.06 0.19 0.11 -0.04 2.98 3.18 2jncA12 TYR 93 HD2 -0.04 0.10 -0.28 -0.04 7.15 6.89 2jncA12 TYR 93 HE2 -0.02 0.06 -0.05 -0.04 6.85 6.79 2jncA12 ASN 94 H 0.12 0.08 0.12 -0.55 8.53 8.31 2jncA12 ASN 94 HA 0.04 -0.03 0.34 -0.75 4.76 4.35 2jncA12 ASN 94 HB2 0.23 0.30 -0.20 -0.04 2.88 3.16 2jncA12 ASN 94 HB3 0.07 -0.01 0.20 -0.04 2.79 3.00 2jncA12 ASN 94 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 2jncA12 ASN 94 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.61 2jncA12 THR 95 H 0.03 0.02 -0.01 -0.55 8.28 7.77 2jncA12 THR 95 HA 0.03 0.35 0.56 -0.75 4.39 4.57 2jncA12 THR 95 HB 0.02 0.10 0.14 -0.04 4.32 4.54 2jncA12 THR 95 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 2jncA12 THR 96 H 0.02 0.36 -0.59 -0.55 8.28 7.53 2jncA12 THR 96 HA 0.02 0.18 0.84 -0.75 4.39 4.68 2jncA12 THR 96 HB 0.01 -0.05 -0.09 -0.04 4.32 4.15 2jncA12 THR 96 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 2jncA12 ARG 97 H 0.03 0.02 0.08 -0.55 8.46 8.03 2jncA12 ARG 97 HA 0.04 -0.04 0.35 -0.75 4.34 3.94 2jncA12 ARG 97 HB2 0.00 0.18 0.12 -0.04 1.90 2.16 2jncA12 ARG 97 HB3 0.01 0.00 0.19 -0.04 1.80 1.97 2jncA12 ARG 97 HG2 0.01 0.00 0.03 -0.04 1.67 1.67 2jncA12 ARG 97 HG3 0.01 -0.21 -0.33 -0.04 1.67 1.10 2jncA12 ARG 97 HD2 0.00 0.09 -0.10 -0.04 3.22 3.17 2jncA12 ARG 97 HD3 0.00 0.25 0.23 -0.04 3.22 3.65 2jncA12 ASN 98 H 0.04 0.16 0.17 -0.55 8.53 8.36 2jncA12 ASN 98 HA 0.09 0.35 0.97 -0.75 4.76 5.41 2jncA12 ASN 98 HB2 0.28 -0.05 -0.10 -0.04 2.88 2.98 2jncA12 ASN 98 HB3 0.26 -0.15 -0.12 -0.04 2.79 2.73 2jncA12 ASN 98 HD21 0.10 -0.18 -0.47 -0.04 7.03 6.44 2jncA12 ASN 98 HD22 0.07 0.06 -0.26 -0.04 7.74 7.57 2jncA12 ALA 99 H 0.15 0.59 0.38 -0.55 8.40 8.97 2jncA12 ALA 99 HA -0.02 -0.01 1.02 -0.75 4.34 4.57 2jncA12 ALA 99 HB3 0.14 0.03 0.06 -0.04 1.41 1.61 2jncA12 TYR 100 H -0.06 0.04 0.19 -0.55 8.29 7.90 2jncA12 TYR 100 HA 0.06 0.24 0.58 -0.75 4.56 4.68 2jncA12 TYR 100 HB2 0.01 -0.06 0.13 -0.04 3.06 3.10 2jncA12 TYR 100 HB3 0.02 0.04 -0.11 -0.04 2.98 2.90 2jncA12 TYR 100 HD2 0.04 -0.06 -0.26 -0.04 7.15 6.83 2jncA12 TYR 100 HE2 0.04 0.02 -0.10 -0.04 6.85 6.77 2jncA12 ARG 101 H 0.11 1.34 0.44 -0.55 8.46 9.81 2jncA12 ARG 101 HA -0.20 -0.03 0.97 -0.75 4.34 4.32 2jncA12 ARG 101 HB2 -0.65 0.18 0.16 -0.04 1.90 1.55 2jncA12 ARG 101 HB3 -0.89 0.01 0.08 -0.04 1.80 0.97 2jncA12 ARG 101 HG2 -0.76 -0.08 -0.07 -0.04 1.67 0.72 2jncA12 ARG 101 HG3 -3.05 0.02 -0.07 -0.04 1.67 -1.47 2jncA12 ARG 101 HD2 -2.58 -0.01 -0.07 -0.04 3.22 0.52 2jncA12 ARG 101 HD3 -0.67 0.04 0.01 -0.04 3.22 2.56 2jncA12 GLU 102 H 0.02 0.05 0.13 -0.55 8.60 8.26 2jncA12 GLU 102 HA 0.10 0.20 0.91 -0.75 4.29 4.74 2jncA12 GLU 102 HB2 0.04 -0.00 -0.03 -0.04 2.09 2.07 2jncA12 GLU 102 HB3 0.03 -0.09 0.04 -0.04 1.99 1.93 2jncA12 GLU 102 HG2 -0.01 -0.01 -0.34 -0.04 2.34 1.94 2jncA12 GLU 102 HG3 0.00 0.04 -0.22 -0.04 2.34 2.13 2jncA12 CYS 103 H -0.05 0.75 0.31 -0.55 8.50 8.96 2jncA12 CYS 103 HA -0.28 0.15 1.15 -0.75 4.58 4.85 2jncA12 CYS 103 HB2 -0.80 0.04 0.01 -0.04 2.97 2.18 2jncA12 CYS 103 HB3 -0.35 0.08 0.19 -0.04 2.97 2.85 2jncA12 LEU 104 H -0.13 0.63 0.25 -0.55 8.37 8.57 2jncA12 LEU 104 HA -0.06 0.05 0.40 -0.75 4.35 4.00 2jncA12 LEU 104 HB2 -0.07 -0.00 0.15 -0.04 1.64 1.68 2jncA12 LEU 104 HB3 -0.05 -0.13 0.05 -0.04 1.64 1.47 2jncA12 LEU 104 HG -0.03 0.01 0.02 -0.04 1.64 1.60 2jncA12 LEU 104 HD13 -0.02 0.03 -0.26 -0.04 0.93 0.65 2jncA12 LEU 104 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2jncA12 GLU 105 H -0.05 0.20 0.21 -0.55 8.60 8.42 2jncA12 GLU 105 HA -0.06 0.14 0.21 -0.75 4.29 3.83 2jncA12 GLU 105 HB2 -0.03 0.10 0.03 -0.04 2.09 2.15 2jncA12 GLU 105 HB3 -0.03 0.05 0.12 -0.04 1.99 2.09 2jncA12 GLU 105 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 2jncA12 GLU 105 HG3 -0.03 -0.19 0.14 -0.04 2.34 2.22 2jncA12 ASN 106 H -0.05 -0.08 -0.53 -0.55 8.53 7.32 2jncA12 ASN 106 HA -0.03 0.19 0.51 -0.75 4.76 4.68 2jncA12 ASN 106 HB2 -0.03 -0.09 0.03 -0.04 2.88 2.75 2jncA12 ASN 106 HB3 -0.03 0.01 -0.08 -0.04 2.79 2.66 2jncA12 ASN 106 HD21 -0.02 -0.08 -0.07 -0.04 7.03 6.82 2jncA12 ASN 106 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 2jncA12 GLY 107 H -0.09 0.58 -0.28 -0.55 8.43 8.09 2jncA12 GLY 107 HA2 -0.14 -0.00 0.07 -0.51 4.01 3.43 2jncA12 GLY 107 HA3 -0.07 0.27 0.68 -0.51 4.01 4.38 2jncA12 THR 108 H -0.11 -0.05 -0.03 -0.55 8.28 7.54 2jncA12 THR 108 HA -0.09 0.19 0.82 -0.75 4.39 4.54 2jncA12 THR 108 HB 0.02 0.09 0.06 -0.04 4.32 4.45 2jncA12 THR 108 HG23 0.00 0.03 -0.12 -0.04 1.22 1.09 2jncA12 TRP 109 H 0.12 0.18 0.17 -0.55 7.97 7.89 2jncA12 TRP 109 HA -0.09 0.14 0.81 -0.75 4.62 4.72 2jncA12 TRP 109 HB2 -0.10 -0.02 0.13 -0.04 3.23 3.20 2jncA12 TRP 109 HB3 -0.24 0.12 -0.02 -0.04 3.23 3.05 2jncA12 TRP 109 HD1 -0.00 0.04 -0.14 -0.04 7.22 7.08 2jncA12 TRP 109 HE1 0.11 0.36 -0.12 -0.04 10.20 10.51 2jncA12 TRP 109 HE3 -0.25 0.11 -0.18 -0.04 7.59 7.24 2jncA12 TRP 109 HZ2 0.19 0.28 -0.32 -0.04 7.44 7.54 2jncA12 TRP 109 HZ3 -0.09 0.17 -0.27 -0.04 7.13 6.90 2jncA12 TRP 109 HH2 0.20 0.04 -0.11 -0.04 7.19 7.29 2jncA12 ALA 110 H 0.20 1.04 0.48 -0.55 8.40 9.57 2jncA12 ALA 110 HA 0.02 0.12 0.59 -0.75 4.34 4.31 2jncA12 ALA 110 HB3 0.01 -0.07 0.07 -0.04 1.41 1.38 2jncA12 SER 111 H -0.03 0.14 0.08 -0.55 8.46 8.11 2jncA12 SER 111 HA -0.12 0.21 0.84 -0.75 4.49 4.66 2jncA12 SER 111 HB2 -0.04 -0.03 0.09 -0.04 3.95 3.92 2jncA12 SER 111 HB3 -0.06 0.05 0.25 -0.04 3.93 4.12 2jncA12 ARG 112 H -0.08 0.04 -0.33 -0.55 8.46 7.54 2jncA12 ARG 112 HA -0.04 0.13 0.53 -0.75 4.34 4.21 2jncA12 ARG 112 HB2 -0.02 -0.21 0.23 -0.04 1.90 1.87 2jncA12 ARG 112 HB3 0.02 0.12 0.19 -0.04 1.80 2.09 2jncA12 ARG 112 HG2 0.05 -0.02 -0.02 -0.04 1.67 1.64 2jncA12 ARG 112 HG3 0.01 0.07 0.00 -0.04 1.67 1.71 2jncA12 ARG 112 HD2 -0.01 0.04 -0.11 -0.04 3.22 3.11 2jncA12 ARG 112 HD3 -0.00 -0.13 -0.01 -0.04 3.22 3.04 2jncA12 VAL 113 H -0.05 0.70 0.24 -0.55 8.24 8.58 2jncA12 VAL 113 HA 0.00 -0.20 0.22 -0.75 4.13 3.41 2jncA12 VAL 113 HB -0.09 -0.00 -0.14 -0.04 2.12 1.85 2jncA12 VAL 113 HG13 -0.12 -0.01 -0.40 -0.04 0.97 0.39 2jncA12 VAL 113 HG23 0.18 -0.02 -0.21 -0.04 0.95 0.86 2jncA12 ASN 114 H -0.10 -0.15 0.17 -0.55 8.53 7.91 2jncA12 ASN 114 HA -0.14 0.11 0.35 -0.75 4.76 4.32 2jncA12 ASN 114 HB2 -0.13 0.02 0.18 -0.04 2.88 2.91 2jncA12 ASN 114 HB3 -0.21 -0.00 0.06 -0.04 2.79 2.60 2jncA12 ASN 114 HD21 -0.36 0.03 0.06 -0.04 7.03 6.72 2jncA12 ASN 114 HD22 -1.31 -0.02 0.05 -0.04 7.74 6.42 2jncA12 TYR 115 H 0.02 0.08 -0.11 -0.55 8.29 7.73 2jncA12 TYR 115 HA -0.02 0.06 0.29 -0.75 4.56 4.14 2jncA12 TYR 115 HB2 -0.06 0.18 -0.42 -0.04 3.06 2.72 2jncA12 TYR 115 HB3 -0.04 0.05 0.08 -0.04 2.98 3.03 2jncA12 TYR 115 HD2 -0.02 -0.03 -0.10 -0.04 7.15 6.96 2jncA12 TYR 115 HE2 -0.04 -0.03 -0.05 -0.04 6.85 6.69 2jncA12 SER 116 H 0.03 1.07 0.39 -0.55 8.46 9.40 2jncA12 SER 116 HA 0.05 0.06 0.38 -0.75 4.49 4.23 2jncA12 SER 116 HB2 -0.07 0.11 0.20 -0.04 3.95 4.16 2jncA12 SER 116 HB3 -0.28 -0.07 0.02 -0.04 3.93 3.56 2jncA12 HIS 117 H -0.06 0.01 -0.60 -0.55 8.41 7.21 2jncA12 HIS 117 HA -0.02 0.19 0.63 -0.75 4.63 4.67 2jncA12 HIS 117 HB2 -0.07 -0.06 0.03 -0.04 3.26 3.12 2jncA12 HIS 117 HB3 -0.04 -0.00 0.16 -0.04 3.20 3.28 2jncA12 HIS 117 HD2 -0.05 -0.02 0.00 -0.04 6.97 6.86 2jncA12 HIS 117 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.65 2jncA12 CYS 118 H 0.01 0.62 -0.69 -0.55 8.50 7.89 2jncA12 CYS 118 HA -0.03 0.08 0.83 -0.75 4.58 4.71 2jncA12 CYS 118 HB2 -0.12 -0.23 -0.16 -0.04 2.97 2.42 2jncA12 CYS 118 HB3 -0.29 0.09 0.15 -0.04 2.97 2.88 2jncA12 GLU 119 H -0.01 0.07 0.00 -0.55 8.60 8.12 2jncA12 GLU 119 HA 0.01 0.03 0.34 -0.75 4.29 3.92 2jncA12 GLU 119 HB2 0.02 -0.00 0.08 -0.04 2.09 2.14 2jncA12 GLU 119 HB3 0.05 0.09 0.01 -0.04 1.99 2.10 2jncA12 GLU 119 HG2 0.02 -0.00 0.03 -0.04 2.34 2.35 2jncA12 GLU 119 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 2jncA12 PRO 120 HA 0.02 0.00 0.35 -0.51 4.44 4.30 2jncA12 PRO 120 HB2 0.05 -0.01 -0.12 -0.04 2.28 2.17 2jncA12 PRO 120 HB3 0.05 -0.00 0.07 -0.04 2.02 2.09 2jncA12 PRO 120 HG2 0.10 0.01 0.07 -0.04 2.03 2.17 2jncA12 PRO 120 HG3 0.06 0.02 0.06 -0.04 2.03 2.13 2jncA12 PRO 120 HD2 0.05 0.04 0.21 -0.04 3.68 3.93 2jncA12 PRO 120 HD3 0.03 0.14 0.17 -0.04 3.65 3.95 2jncA12 ILE 121 H 0.03 0.13 0.03 -0.55 8.25 7.90 2jncA12 ILE 121 HA -0.02 0.02 0.08 -0.75 4.18 3.50 2jncA12 ILE 121 HB 0.02 0.30 0.11 -0.04 1.89 2.27 2jncA12 ILE 121 HG12 0.02 0.20 -0.08 -0.04 1.49 1.59 2jncA12 ILE 121 HG13 0.06 -0.32 -0.36 -0.04 1.21 0.55 2jncA12 ILE 121 HG23 0.01 0.05 -0.17 -0.04 0.93 0.78 2jncA12 ILE 121 HD13 -0.11 -0.04 -0.20 -0.04 0.88 0.49