============================================================================= 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 1.369 13.852 -5.735 -99.200 -91.000 HIS 3 0.900 -7.340 12.705 -9.348 -99.200 -91.000 PHE 10 1.000 -22.136 -1.273 -10.445 -99.200 -91.000 TYR 14 0.840 -21.011 -6.928 -2.257 -99.200 -91.000 TYR 16 0.840 -15.558 -4.155 -4.758 -99.200 -91.000 TRP 28 1.040 -2.063 0.682 -0.020 -99.200 -91.000 TRP6 28 1.020 -0.708 -1.170 -0.542 -99.200 -91.000 TYR 44 0.840 15.417 6.435 -6.384 -99.200 -91.000 PHE 45 1.000 9.797 6.996 -0.883 -99.200 -91.000 TYR 50 0.840 20.707 -0.553 -0.743 -99.200 -91.000 TYR 57 0.840 3.840 -10.929 2.362 -99.200 -91.000 TRP 66 1.040 -5.915 -0.065 2.330 -99.200 -91.000 TRP6 66 1.020 -5.149 -1.851 0.993 -99.200 -91.000 TYR 72 0.840 8.607 -1.419 4.277 -99.200 -91.000 HIS 74 0.900 10.854 -12.450 5.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jncA16 TYR 44 H -0.11 0.01 0.05 -0.55 8.29 7.69 2jncA16 TYR 44 HA -0.02 -0.06 0.11 -0.75 4.56 3.85 2jncA16 TYR 44 HB2 -0.01 -0.02 -0.00 -0.04 3.06 2.99 2jncA16 TYR 44 HB3 0.02 0.06 0.05 -0.04 2.98 3.07 2jncA16 TYR 44 HD2 -0.00 -0.03 0.03 -0.04 7.15 7.10 2jncA16 TYR 44 HE2 -0.00 -0.01 -0.00 -0.04 6.85 6.80 2jncA16 CYS 45 H 0.29 0.09 0.07 -0.55 8.50 8.41 2jncA16 CYS 45 HA 0.08 0.22 0.85 -0.75 4.58 4.98 2jncA16 CYS 45 HB2 0.10 -0.03 -0.02 -0.04 2.97 2.98 2jncA16 CYS 45 HB3 0.07 0.09 0.01 -0.04 2.97 3.09 2jncA16 HIS 46 H 0.12 0.22 0.10 -0.55 8.41 8.31 2jncA16 HIS 46 HA 0.02 0.13 0.55 -0.75 4.63 4.57 2jncA16 HIS 46 HB2 0.02 0.05 -0.39 -0.04 3.26 2.90 2jncA16 HIS 46 HB3 0.02 0.04 -0.05 -0.04 3.20 3.17 2jncA16 HIS 46 HD2 0.01 0.01 0.00 -0.04 6.97 6.95 2jncA16 HIS 46 HE1 -0.02 0.00 0.02 -0.04 7.75 7.71 2jncA16 ARG 47 H -0.12 0.06 0.07 -0.55 8.46 7.92 2jncA16 ARG 47 HA 0.04 0.23 0.79 -0.75 4.34 4.65 2jncA16 ARG 47 HB2 -0.06 0.10 -0.14 -0.04 1.90 1.76 2jncA16 ARG 47 HB3 -0.09 -0.15 0.16 -0.04 1.80 1.68 2jncA16 ARG 47 HG2 0.00 -0.10 -0.02 -0.04 1.67 1.51 2jncA16 ARG 47 HG3 0.03 0.05 0.00 -0.04 1.67 1.70 2jncA16 ARG 47 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.14 2jncA16 ARG 47 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 2jncA16 THR 48 H -0.03 0.07 0.16 -0.55 8.28 7.93 2jncA16 THR 48 HA 0.05 -0.02 0.33 -0.75 4.39 4.00 2jncA16 THR 48 HB 0.20 -0.12 -0.03 -0.04 4.32 4.34 2jncA16 THR 48 HG23 0.08 0.07 -0.12 -0.04 1.22 1.21 2jncA16 THR 49 H 0.03 -0.14 -0.53 -0.55 8.28 7.10 2jncA16 THR 49 HA 0.05 -0.05 0.27 -0.75 4.39 3.90 2jncA16 THR 49 HB 0.05 -0.09 0.17 -0.04 4.32 4.41 2jncA16 THR 49 HG23 0.03 -0.02 -0.18 -0.04 1.22 1.01 2jncA16 ILE 50 H 0.08 0.06 0.18 -0.55 8.25 8.02 2jncA16 ILE 50 HA 0.06 0.07 0.50 -0.75 4.18 4.05 2jncA16 ILE 50 HB 0.14 0.27 0.19 -0.04 1.89 2.45 2jncA16 ILE 50 HG12 0.10 0.03 0.05 -0.04 1.49 1.63 2jncA16 ILE 50 HG13 0.08 0.01 0.03 -0.04 1.21 1.29 2jncA16 ILE 50 HG23 0.06 -0.05 0.00 -0.04 0.93 0.89 2jncA16 ILE 50 HD13 0.12 0.04 0.12 -0.04 0.88 1.12 2jncA16 GLY 51 H 0.04 0.10 0.17 -0.55 8.43 8.19 2jncA16 GLY 51 HA2 0.04 0.12 0.38 -0.51 4.01 4.04 2jncA16 GLY 51 HA3 0.03 -0.01 0.35 -0.51 4.01 3.88 2jncA16 ASN 52 H 0.08 0.05 -0.17 -0.55 8.53 7.94 2jncA16 ASN 52 HA 0.05 0.23 0.73 -0.75 4.76 5.02 2jncA16 ASN 52 HB2 0.07 -0.04 0.08 -0.04 2.88 2.95 2jncA16 ASN 52 HB3 0.07 -0.01 0.17 -0.04 2.79 2.97 2jncA16 ASN 52 HD21 0.02 -0.03 0.08 -0.04 7.03 7.07 2jncA16 ASN 52 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 2jncA16 PHE 53 H 0.13 0.40 -0.17 -0.55 8.34 8.13 2jncA16 PHE 53 HA 0.03 0.07 0.39 -0.75 4.62 4.35 2jncA16 PHE 53 HB2 0.03 0.11 -0.42 -0.04 3.15 2.84 2jncA16 PHE 53 HB3 0.05 -0.08 -0.10 -0.04 3.06 2.89 2jncA16 PHE 53 HD2 0.05 0.01 -0.29 -0.04 7.28 7.01 2jncA16 PHE 53 HE2 0.05 0.11 -0.14 -0.04 7.38 7.35 2jncA16 PHE 53 HZ 0.05 0.01 -0.04 -0.04 7.32 7.30 2jncA16 SER 54 H -0.30 0.20 -0.00 -0.55 8.46 7.81 2jncA16 SER 54 HA 0.08 0.16 0.74 -0.75 4.49 4.71 2jncA16 SER 54 HB2 0.01 0.03 0.19 -0.04 3.95 4.14 2jncA16 SER 54 HB3 -0.04 0.00 0.06 -0.04 3.93 3.91 2jncA16 GLY 55 H 0.31 0.21 -0.51 -0.55 8.43 7.90 2jncA16 GLY 55 HA2 0.15 0.03 0.31 -0.51 4.01 3.98 2jncA16 GLY 55 HA3 0.17 0.17 0.86 -0.51 4.01 4.69 2jncA16 PRO 56 HA -0.79 0.08 0.40 -0.51 4.44 3.63 2jncA16 PRO 56 HB2 -0.09 -0.10 0.15 -0.04 2.28 2.20 2jncA16 PRO 56 HB3 -0.98 -0.00 0.05 -0.04 2.02 1.05 2jncA16 PRO 56 HG2 0.19 0.20 -0.06 -0.04 2.03 2.32 2jncA16 PRO 56 HG3 0.01 -0.03 -0.00 -0.04 2.03 1.97 2jncA16 PRO 56 HD2 0.14 0.15 0.12 -0.04 3.68 4.04 2jncA16 PRO 56 HD3 0.26 -0.07 0.01 -0.04 3.65 3.81 2jncA16 TYR 57 H 0.08 0.03 0.08 -0.55 8.29 7.93 2jncA16 TYR 57 HA -0.16 0.08 0.35 -0.75 4.56 4.08 2jncA16 TYR 57 HB2 -0.11 -0.04 0.14 -0.04 3.06 3.01 2jncA16 TYR 57 HB3 -0.64 0.12 -0.01 -0.04 2.98 2.41 2jncA16 TYR 57 HD2 -0.23 0.08 0.06 -0.04 7.15 7.02 2jncA16 TYR 57 HE2 -0.10 0.01 0.04 -0.04 6.85 6.76 2jncA16 THR 58 H -0.85 0.07 0.14 -0.55 8.28 7.08 2jncA16 THR 58 HA -0.25 0.13 0.61 -0.75 4.39 4.12 2jncA16 THR 58 HB -0.39 -0.04 0.15 -0.04 4.32 4.00 2jncA16 THR 58 HG23 -0.17 0.01 -0.11 -0.04 1.22 0.90 2jncA16 TYR 59 H -0.03 0.28 0.14 -0.55 8.29 8.14 2jncA16 TYR 59 HA -0.04 0.04 0.49 -0.75 4.56 4.30 2jncA16 TYR 59 HB2 0.02 0.06 -0.20 -0.04 3.06 2.90 2jncA16 TYR 59 HB3 0.02 -0.15 -0.57 -0.04 2.98 2.24 2jncA16 TYR 59 HD2 0.01 0.09 -0.12 -0.04 7.15 7.09 2jncA16 TYR 59 HE2 -0.01 -0.07 -0.11 -0.04 6.85 6.61 2jncA16 CYS 60 H 0.12 -0.13 0.06 -0.55 8.50 8.00 2jncA16 CYS 60 HA -0.06 0.24 0.42 -0.75 4.58 4.43 2jncA16 CYS 60 HB2 0.32 0.05 0.15 -0.04 2.97 3.45 2jncA16 CYS 60 HB3 0.36 0.11 0.08 -0.04 2.97 3.47 2jncA16 ASN 61 H 0.16 0.46 0.18 -0.55 8.53 8.78 2jncA16 ASN 61 HA 0.12 0.15 0.64 -0.75 4.76 4.92 2jncA16 ASN 61 HB2 0.09 0.04 0.09 -0.04 2.88 3.06 2jncA16 ASN 61 HB3 0.13 -0.02 0.11 -0.04 2.79 2.97 2jncA16 ASN 61 HD21 0.03 0.03 0.00 -0.04 7.03 7.06 2jncA16 ASN 61 HD22 0.03 -0.03 0.01 -0.04 7.74 7.71 2jncA16 THR 62 H 0.26 0.08 -0.81 -0.55 8.28 7.27 2jncA16 THR 62 HA 0.24 0.22 0.50 -0.75 4.39 4.61 2jncA16 THR 62 HB 0.11 0.08 -0.16 -0.04 4.32 4.31 2jncA16 THR 62 HG23 0.09 0.01 0.04 -0.04 1.22 1.32 2jncA16 THR 63 H 0.30 0.53 0.10 -0.55 8.28 8.66 2jncA16 THR 63 HA 0.11 0.20 0.77 -0.75 4.39 4.72 2jncA16 THR 63 HB 0.20 0.12 -0.26 -0.04 4.32 4.35 2jncA16 THR 63 HG23 0.30 0.04 -0.07 -0.04 1.22 1.44 2jncA16 LEU 64 H 0.09 0.17 0.19 -0.55 8.37 8.28 2jncA16 LEU 64 HA 0.03 0.47 1.00 -0.75 4.35 5.09 2jncA16 LEU 64 HB2 0.02 -0.04 -0.14 -0.04 1.64 1.44 2jncA16 LEU 64 HB3 0.04 -0.05 -0.03 -0.04 1.64 1.56 2jncA16 LEU 64 HG -0.01 -0.00 0.02 -0.04 1.64 1.61 2jncA16 LEU 64 HD13 -0.09 -0.04 -0.35 -0.04 0.93 0.41 2jncA16 LEU 64 HD23 0.01 -0.04 -0.23 -0.04 0.89 0.59 2jncA16 ASP 65 H 0.21 0.42 0.13 -0.55 8.40 8.60 2jncA16 ASP 65 HA 0.07 0.17 0.95 -0.75 4.63 5.07 2jncA16 ASP 65 HB2 -0.06 0.02 -0.08 -0.04 2.71 2.55 2jncA16 ASP 65 HB3 0.25 -0.05 0.22 -0.04 2.70 3.08 2jncA16 GLN 66 H 0.05 0.19 -0.09 -0.55 8.47 8.08 2jncA16 GLN 66 HA 0.03 0.01 0.36 -0.75 4.36 4.01 2jncA16 GLN 66 HB2 0.04 -0.03 -0.15 -0.04 2.15 1.96 2jncA16 GLN 66 HB3 0.04 0.09 0.17 -0.04 2.02 2.28 2jncA16 GLN 66 HG2 0.02 -0.01 0.03 -0.04 2.40 2.40 2jncA16 GLN 66 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.33 2jncA16 GLN 66 HE21 -0.01 0.01 -0.29 -0.04 6.97 6.64 2jncA16 GLN 66 HE22 -0.03 -0.03 -0.16 -0.04 7.69 7.42 2jncA16 ILE 67 H 0.05 0.88 0.43 -0.55 8.25 9.06 2jncA16 ILE 67 HA -0.09 0.12 0.56 -0.75 4.18 4.01 2jncA16 ILE 67 HB -0.02 0.00 -0.13 -0.04 1.89 1.70 2jncA16 ILE 67 HG12 0.08 0.29 0.19 -0.04 1.49 2.00 2jncA16 ILE 67 HG13 0.15 -0.02 -0.01 -0.04 1.21 1.29 2jncA16 ILE 67 HG23 -0.13 -0.02 0.03 -0.04 0.93 0.77 2jncA16 ILE 67 HD13 0.13 -0.00 -0.01 -0.04 0.88 0.95 2jncA16 GLY 68 H -0.25 0.14 0.03 -0.55 8.43 7.81 2jncA16 GLY 68 HA2 -0.04 0.09 0.30 -0.51 4.01 3.85 2jncA16 GLY 68 HA3 0.03 0.04 0.34 -0.51 4.01 3.91 2jncA16 THR 69 H -0.10 0.89 -0.24 -0.55 8.28 8.29 2jncA16 THR 69 HA -0.46 0.19 0.85 -0.75 4.39 4.21 2jncA16 THR 69 HB -0.22 -0.04 -0.01 -0.04 4.32 4.02 2jncA16 THR 69 HG23 -0.67 0.03 -0.13 -0.04 1.22 0.40 2jncA16 CYS 70 H -0.54 0.19 0.05 -0.55 8.50 7.65 2jncA16 CYS 70 HA -0.35 0.22 0.77 -0.75 4.58 4.46 2jncA16 CYS 70 HB2 -0.19 -0.04 -0.05 -0.04 2.97 2.65 2jncA16 CYS 70 HB3 -0.23 0.01 0.01 -0.04 2.97 2.73 2jncA16 TRP 71 H -0.13 1.15 0.32 -0.55 7.97 8.77 2jncA16 TRP 71 HA -0.13 0.22 0.92 -0.75 4.62 4.88 2jncA16 TRP 71 HB2 -0.81 -0.14 0.08 -0.04 3.23 2.32 2jncA16 TRP 71 HB3 -0.66 0.02 -0.00 -0.04 3.23 2.54 2jncA16 TRP 71 HD1 -0.77 -0.06 -0.35 -0.04 7.22 6.00 2jncA16 TRP 71 HE1 -0.41 -0.13 -0.02 -0.04 10.20 9.60 2jncA16 TRP 71 HE3 -0.25 0.01 -0.06 -0.04 7.59 7.25 2jncA16 TRP 71 HZ2 -0.22 -0.04 -0.09 -0.04 7.44 7.06 2jncA16 TRP 71 HZ3 -0.04 0.01 -0.24 -0.04 7.13 6.82 2jncA16 TRP 71 HH2 -0.10 0.03 -0.18 -0.04 7.19 6.90 2jncA16 PRO 72 HA 0.17 0.03 0.43 -0.51 4.44 4.56 2jncA16 PRO 72 HB2 0.10 0.07 0.05 -0.04 2.28 2.45 2jncA16 PRO 72 HB3 0.08 0.05 0.07 -0.04 2.02 2.18 2jncA16 PRO 72 HG2 0.13 0.06 -0.10 -0.04 2.03 2.08 2jncA16 PRO 72 HG3 0.06 0.06 0.00 -0.04 2.03 2.11 2jncA16 PRO 72 HD2 0.15 0.12 0.15 -0.04 3.68 4.06 2jncA16 PRO 72 HD3 0.01 0.17 -0.09 -0.04 3.65 3.69 2jncA16 GLN 73 H 0.13 0.15 0.09 -0.55 8.47 8.29 2jncA16 GLN 73 HA 0.20 0.08 0.39 -0.75 4.36 4.27 2jncA16 GLN 73 HB2 0.14 0.22 0.05 -0.04 2.15 2.51 2jncA16 GLN 73 HB3 0.09 -0.05 0.15 -0.04 2.02 2.17 2jncA16 GLN 73 HG2 -0.13 0.06 -0.22 -0.04 2.40 2.07 2jncA16 GLN 73 HG3 -0.06 0.01 -0.06 -0.04 2.39 2.24 2jncA16 GLN 73 HE21 -0.04 0.06 0.16 -0.04 6.97 7.10 2jncA16 GLN 73 HE22 -0.02 -0.03 0.07 -0.04 7.69 7.68 2jncA16 SER 74 H 0.20 -0.07 0.29 -0.55 8.46 8.34 2jncA16 SER 74 HA 0.09 0.22 0.90 -0.75 4.49 4.95 2jncA16 SER 74 HB2 0.34 0.16 0.01 -0.04 3.95 4.42 2jncA16 SER 74 HB3 0.11 -0.13 0.23 -0.04 3.93 4.11 2jncA16 ALA 75 H 0.03 0.19 0.25 -0.55 8.40 8.32 2jncA16 ALA 75 HA 0.24 0.18 0.50 -0.75 4.34 4.50 2jncA16 ALA 75 HB3 0.09 0.06 -0.14 -0.04 1.41 1.38 2jncA16 PRO 76 HA -0.19 0.10 0.39 -0.51 4.44 4.22 2jncA16 PRO 76 HB2 -0.12 -0.06 0.16 -0.04 2.28 2.23 2jncA16 PRO 76 HB3 -0.14 0.12 0.01 -0.04 2.02 1.97 2jncA16 PRO 76 HG2 -0.08 -0.02 0.17 -0.04 2.03 2.06 2jncA16 PRO 76 HG3 -0.14 0.06 0.06 -0.04 2.03 1.96 2jncA16 PRO 76 HD2 -0.04 0.07 0.21 -0.04 3.68 3.89 2jncA16 PRO 76 HD3 -0.14 0.43 0.21 -0.04 3.65 4.11 2jncA16 GLY 77 H -0.25 0.64 0.06 -0.55 8.43 8.33 2jncA16 GLY 77 HA2 -0.17 -0.12 0.27 -0.51 4.01 3.49 2jncA16 GLY 77 HA3 -0.11 0.08 0.64 -0.51 4.01 4.11 2jncA16 ALA 78 H -0.29 0.31 0.21 -0.55 8.40 8.09 2jncA16 ALA 78 HA -0.08 0.16 0.85 -0.75 4.34 4.52 2jncA16 ALA 78 HB3 -0.07 0.04 -0.14 -0.04 1.41 1.20 2jncA16 LEU 79 H -0.05 0.21 0.08 -0.55 8.37 8.07 2jncA16 LEU 79 HA -0.00 0.20 0.76 -0.75 4.35 4.55 2jncA16 LEU 79 HB2 -0.06 -0.06 -0.06 -0.04 1.64 1.43 2jncA16 LEU 79 HB3 -0.06 0.03 0.09 -0.04 1.64 1.66 2jncA16 LEU 79 HG 0.03 0.00 -0.48 -0.04 1.64 1.16 2jncA16 LEU 79 HD13 -0.07 -0.00 -0.15 -0.04 0.93 0.66 2jncA16 LEU 79 HD23 -0.08 -0.00 -0.22 -0.04 0.89 0.55 2jncA16 VAL 80 H 0.15 1.11 0.43 -0.55 8.24 9.37 2jncA16 VAL 80 HA 0.19 0.12 0.87 -0.75 4.13 4.56 2jncA16 VAL 80 HB 0.40 0.03 0.09 -0.04 2.12 2.61 2jncA16 VAL 80 HG13 0.43 0.06 0.04 -0.04 0.97 1.46 2jncA16 VAL 80 HG23 0.41 0.02 -0.11 -0.04 0.95 1.23 2jncA16 GLU 81 H 0.23 0.15 0.17 -0.55 8.60 8.60 2jncA16 GLU 81 HA 0.23 0.16 0.71 -0.75 4.29 4.64 2jncA16 GLU 81 HB2 0.16 0.03 0.07 -0.04 2.09 2.30 2jncA16 GLU 81 HB3 0.13 0.04 -0.05 -0.04 1.99 2.07 2jncA16 GLU 81 HG2 0.21 0.05 -0.08 -0.04 2.34 2.48 2jncA16 GLU 81 HG3 0.30 -0.07 -0.15 -0.04 2.34 2.37 2jncA16 ARG 82 H 0.10 -0.08 0.21 -0.55 8.46 8.14 2jncA16 ARG 82 HA 0.02 0.22 0.64 -0.75 4.34 4.47 2jncA16 ARG 82 HB2 0.11 -0.06 -0.00 -0.04 1.90 1.91 2jncA16 ARG 82 HB3 -0.06 0.06 -0.06 -0.04 1.80 1.70 2jncA16 ARG 82 HG2 0.27 0.04 -0.63 -0.04 1.67 1.31 2jncA16 ARG 82 HG3 -0.58 -0.06 -0.14 -0.04 1.67 0.86 2jncA16 ARG 82 HD2 -0.22 -0.03 0.09 -0.04 3.22 3.01 2jncA16 ARG 82 HD3 -0.08 0.21 0.27 -0.04 3.22 3.58 2jncA16 PRO 83 HA 0.03 0.39 0.44 -0.51 4.44 4.79 2jncA16 PRO 83 HB2 0.02 0.04 0.25 -0.04 2.28 2.55 2jncA16 PRO 83 HB3 0.02 0.01 0.15 -0.04 2.02 2.16 2jncA16 PRO 83 HG2 -0.00 0.08 0.07 -0.04 2.03 2.14 2jncA16 PRO 83 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 2jncA16 PRO 83 HD2 -0.04 0.11 0.19 -0.04 3.68 3.90 2jncA16 PRO 83 HD3 0.01 0.10 0.14 -0.04 3.65 3.86 2jncA16 CYS 84 H 0.04 0.52 -0.45 -0.55 8.50 8.06 2jncA16 CYS 84 HA 0.18 -0.02 0.14 -0.75 4.58 4.13 2jncA16 CYS 84 HB2 0.07 0.14 -0.18 -0.04 2.97 2.95 2jncA16 CYS 84 HB3 0.13 0.01 -0.09 -0.04 2.97 2.98 2jncA16 PRO 85 HA 0.15 0.15 0.36 -0.51 4.44 4.60 2jncA16 PRO 85 HB2 -0.09 0.01 0.12 -0.04 2.28 2.28 2jncA16 PRO 85 HB3 -0.19 -0.02 0.03 -0.04 2.02 1.80 2jncA16 PRO 85 HG2 -0.08 -0.13 0.01 -0.04 2.03 1.78 2jncA16 PRO 85 HG3 -0.18 0.03 0.01 -0.04 2.03 1.86 2jncA16 PRO 85 HD2 0.10 0.21 -0.03 -0.04 3.68 3.92 2jncA16 PRO 85 HD3 0.40 0.09 0.03 -0.04 3.65 4.12 2jncA16 GLU 86 H 0.10 0.64 -0.03 -0.55 8.60 8.76 2jncA16 GLU 86 HA 0.09 0.23 0.29 -0.75 4.29 4.14 2jncA16 GLU 86 HB2 0.07 0.12 0.14 -0.04 2.09 2.37 2jncA16 GLU 86 HB3 0.08 -0.05 0.13 -0.04 1.99 2.11 2jncA16 GLU 86 HG2 0.18 -0.04 -0.02 -0.04 2.34 2.42 2jncA16 GLU 86 HG3 0.31 0.00 -0.28 -0.04 2.34 2.33 2jncA16 TYR 87 H 0.10 0.68 0.19 -0.55 8.29 8.71 2jncA16 TYR 87 HA -0.08 -0.20 0.54 -0.75 4.56 4.07 2jncA16 TYR 87 HB2 -0.07 -0.20 0.30 -0.04 3.06 3.06 2jncA16 TYR 87 HB3 -0.07 0.01 0.15 -0.04 2.98 3.04 2jncA16 TYR 87 HD2 -0.07 0.03 -0.12 -0.04 7.15 6.95 2jncA16 TYR 87 HE2 -0.09 -0.01 0.01 -0.04 6.85 6.72 2jncA16 PHE 88 H 0.07 0.02 0.09 -0.55 8.34 7.97 2jncA16 PHE 88 HA -0.32 0.27 0.80 -0.75 4.62 4.62 2jncA16 PHE 88 HB2 -0.13 -0.01 0.12 -0.04 3.15 3.10 2jncA16 PHE 88 HB3 -0.12 -0.05 0.23 -0.04 3.06 3.08 2jncA16 PHE 88 HD2 -0.11 0.11 -0.10 -0.04 7.28 7.14 2jncA16 PHE 88 HE2 -0.10 0.00 -0.02 -0.04 7.38 7.22 2jncA16 PHE 88 HZ -0.11 -0.01 0.03 -0.04 7.32 7.18 2jncA16 ASN 89 H -0.14 0.24 -0.53 -0.55 8.53 7.56 2jncA16 ASN 89 HA -0.05 0.11 0.28 -0.75 4.76 4.34 2jncA16 ASN 89 HB2 0.02 0.02 -0.48 -0.04 2.88 2.40 2jncA16 ASN 89 HB3 0.02 -0.02 -0.06 -0.04 2.79 2.69 2jncA16 ASN 89 HD21 0.03 0.75 0.44 -0.04 7.03 8.21 2jncA16 ASN 89 HD22 0.01 -0.08 0.10 -0.04 7.74 7.73 2jncA16 GLY 90 H 0.03 0.18 0.06 -0.55 8.43 8.15 2jncA16 GLY 90 HA2 0.09 0.11 0.41 -0.51 4.01 4.11 2jncA16 GLY 90 HA3 0.05 0.04 0.39 -0.51 4.01 3.99 2jncA16 ILE 91 H 0.13 0.66 0.16 -0.55 8.25 8.65 2jncA16 ILE 91 HA 0.22 0.22 0.81 -0.75 4.18 4.67 2jncA16 ILE 91 HB -0.34 0.03 -0.07 -0.04 1.89 1.47 2jncA16 ILE 91 HG12 0.04 -0.10 -0.57 -0.04 1.49 0.81 2jncA16 ILE 91 HG13 0.01 -0.15 0.10 -0.04 1.21 1.14 2jncA16 ILE 91 HG23 0.15 0.03 -0.12 -0.04 0.93 0.95 2jncA16 ILE 91 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.69 2jncA16 LYS 92 H 0.05 0.01 0.18 -0.55 8.42 8.10 2jncA16 LYS 92 HA 0.02 -0.01 0.46 -0.75 4.32 4.03 2jncA16 LYS 92 HB2 -0.17 0.01 0.07 -0.04 1.87 1.74 2jncA16 LYS 92 HB3 -0.01 0.13 -0.05 -0.04 1.79 1.81 2jncA16 LYS 92 HG2 -0.25 -0.01 0.03 -0.04 1.46 1.19 2jncA16 LYS 92 HG3 -0.06 0.01 0.01 -0.04 1.46 1.37 2jncA16 LYS 92 HD2 -0.28 0.00 0.04 -0.04 1.69 1.41 2jncA16 LYS 92 HD3 -0.26 0.01 -0.01 -0.04 1.68 1.37 2jncA16 LYS 92 HE2 -0.02 -0.02 -0.39 -0.04 2.99 2.52 2jncA16 LYS 92 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.83 2jncA16 TYR 93 H -0.20 0.24 0.12 -0.55 8.29 7.90 2jncA16 TYR 93 HA 0.00 0.03 0.41 -0.75 4.56 4.24 2jncA16 TYR 93 HB2 0.00 -0.07 0.08 -0.04 3.06 3.03 2jncA16 TYR 93 HB3 0.00 0.32 -0.01 -0.04 2.98 3.25 2jncA16 TYR 93 HD2 0.01 0.22 -0.50 -0.04 7.15 6.84 2jncA16 TYR 93 HE2 0.01 0.02 -0.13 -0.04 6.85 6.70 2jncA16 ASN 94 H 0.17 0.15 0.11 -0.55 8.53 8.41 2jncA16 ASN 94 HA 0.10 0.02 0.30 -0.75 4.76 4.42 2jncA16 ASN 94 HB2 0.30 -0.07 -0.52 -0.04 2.88 2.54 2jncA16 ASN 94 HB3 0.06 0.25 0.23 -0.04 2.79 3.28 2jncA16 ASN 94 HD21 0.06 0.28 0.07 -0.04 7.03 7.41 2jncA16 ASN 94 HD22 0.06 -0.06 -0.04 -0.04 7.74 7.67 2jncA16 THR 95 H 0.04 -0.03 -0.38 -0.55 8.28 7.35 2jncA16 THR 95 HA 0.02 0.24 0.49 -0.75 4.39 4.40 2jncA16 THR 95 HB 0.02 0.04 0.20 -0.04 4.32 4.55 2jncA16 THR 95 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 2jncA16 THR 96 H 0.04 0.59 -0.63 -0.55 8.28 7.72 2jncA16 THR 96 HA 0.03 0.14 0.62 -0.75 4.39 4.43 2jncA16 THR 96 HB 0.02 0.04 -0.13 -0.04 4.32 4.21 2jncA16 THR 96 HG23 0.03 -0.04 -0.11 -0.04 1.22 1.07 2jncA16 ARG 97 H 0.03 0.18 0.00 -0.55 8.46 8.13 2jncA16 ARG 97 HA 0.03 0.15 0.78 -0.75 4.34 4.54 2jncA16 ARG 97 HB2 0.05 0.05 0.16 -0.04 1.90 2.12 2jncA16 ARG 97 HB3 0.03 0.01 0.38 -0.04 1.80 2.18 2jncA16 ARG 97 HG2 0.04 -0.16 -0.84 -0.04 1.67 0.67 2jncA16 ARG 97 HG3 0.05 0.39 0.10 -0.04 1.67 2.16 2jncA16 ARG 97 HD2 0.04 -0.14 -0.02 -0.04 3.22 3.06 2jncA16 ARG 97 HD3 0.04 0.07 -0.09 -0.04 3.22 3.20 2jncA16 ASN 98 H -0.01 0.28 0.20 -0.55 8.53 8.45 2jncA16 ASN 98 HA 0.00 0.40 0.80 -0.75 4.76 5.21 2jncA16 ASN 98 HB2 -0.06 0.01 -0.07 -0.04 2.88 2.72 2jncA16 ASN 98 HB3 -0.03 -0.14 -0.02 -0.04 2.79 2.55 2jncA16 ASN 98 HD21 0.03 -0.06 -0.39 -0.04 7.03 6.58 2jncA16 ASN 98 HD22 0.05 0.02 -0.22 -0.04 7.74 7.55 2jncA16 ALA 99 H -0.02 0.04 0.22 -0.55 8.40 8.09 2jncA16 ALA 99 HA -0.27 0.17 0.73 -0.75 4.34 4.22 2jncA16 ALA 99 HB3 -0.27 0.02 -0.07 -0.04 1.41 1.05 2jncA16 TYR 100 H -0.39 0.12 0.06 -0.55 8.29 7.53 2jncA16 TYR 100 HA 0.01 0.16 0.36 -0.75 4.56 4.34 2jncA16 TYR 100 HB2 -0.04 -0.17 0.19 -0.04 3.06 3.00 2jncA16 TYR 100 HB3 -0.02 0.04 -0.04 -0.04 2.98 2.92 2jncA16 TYR 100 HD2 -0.02 -0.00 -0.06 -0.04 7.15 7.02 2jncA16 TYR 100 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.75 2jncA16 ARG 101 H 0.11 0.96 0.42 -0.55 8.46 9.39 2jncA16 ARG 101 HA -0.10 0.12 1.03 -0.75 4.34 4.64 2jncA16 ARG 101 HB2 -0.56 0.15 0.18 -0.04 1.90 1.63 2jncA16 ARG 101 HB3 -1.30 -0.01 0.01 -0.04 1.80 0.47 2jncA16 ARG 101 HG2 -0.02 -0.07 -0.39 -0.04 1.67 1.16 2jncA16 ARG 101 HG3 0.48 -0.00 -0.08 -0.04 1.67 2.02 2jncA16 ARG 101 HD2 0.08 -0.03 -0.01 -0.04 3.22 3.21 2jncA16 ARG 101 HD3 -0.28 -0.01 0.00 -0.04 3.22 2.88 2jncA16 GLU 102 H -0.02 0.18 0.09 -0.55 8.60 8.31 2jncA16 GLU 102 HA -0.06 0.17 0.63 -0.75 4.29 4.28 2jncA16 GLU 102 HB2 -0.05 0.03 -0.08 -0.04 2.09 1.95 2jncA16 GLU 102 HB3 -0.04 -0.05 0.03 -0.04 1.99 1.90 2jncA16 GLU 102 HG2 -0.17 0.04 -0.46 -0.04 2.34 1.71 2jncA16 GLU 102 HG3 -0.10 0.05 -0.21 -0.04 2.34 2.04 2jncA16 CYS 103 H -0.38 0.48 0.17 -0.55 8.50 8.22 2jncA16 CYS 103 HA -1.21 0.14 1.08 -0.75 4.58 3.83 2jncA16 CYS 103 HB2 -3.08 0.05 0.13 -0.04 2.97 0.03 2jncA16 CYS 103 HB3 -0.87 -0.11 0.39 -0.04 2.97 2.34 2jncA16 LEU 104 H -0.34 0.11 -0.04 -0.55 8.37 7.56 2jncA16 LEU 104 HA -0.17 -0.01 0.29 -0.75 4.35 3.71 2jncA16 LEU 104 HB2 -0.15 0.04 -0.33 -0.04 1.64 1.17 2jncA16 LEU 104 HB3 -0.12 -0.17 -0.12 -0.04 1.64 1.18 2jncA16 LEU 104 HG -0.09 -0.00 -0.04 -0.04 1.64 1.46 2jncA16 LEU 104 HD13 -0.04 0.02 -0.25 -0.04 0.93 0.62 2jncA16 LEU 104 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.76 2jncA16 GLU 105 H -0.13 0.17 0.15 -0.55 8.60 8.23 2jncA16 GLU 105 HA -0.14 -0.03 0.21 -0.75 4.29 3.57 2jncA16 GLU 105 HB2 -0.09 0.09 -0.01 -0.04 2.09 2.03 2jncA16 GLU 105 HB3 -0.09 0.09 -0.00 -0.04 1.99 1.94 2jncA16 GLU 105 HG2 -0.08 -0.11 -0.01 -0.04 2.34 2.09 2jncA16 GLU 105 HG3 -0.07 0.07 -0.04 -0.04 2.34 2.27 2jncA16 ASN 106 H -0.11 -0.06 -0.60 -0.55 8.53 7.21 2jncA16 ASN 106 HA -0.09 0.16 0.43 -0.75 4.76 4.51 2jncA16 ASN 106 HB2 -0.07 -0.08 0.01 -0.04 2.88 2.70 2jncA16 ASN 106 HB3 -0.06 -0.01 -0.06 -0.04 2.79 2.62 2jncA16 ASN 106 HD21 -0.06 0.07 0.16 -0.04 7.03 7.16 2jncA16 ASN 106 HD22 -0.05 0.01 0.03 -0.04 7.74 7.69 2jncA16 GLY 107 H -0.17 0.72 -0.43 -0.55 8.43 8.00 2jncA16 GLY 107 HA2 -0.15 -0.00 0.06 -0.51 4.01 3.41 2jncA16 GLY 107 HA3 -0.07 0.22 0.74 -0.51 4.01 4.38 2jncA16 THR 108 H -0.12 -0.06 -0.29 -0.55 8.28 7.26 2jncA16 THR 108 HA 0.06 0.18 0.58 -0.75 4.39 4.46 2jncA16 THR 108 HB 0.06 -0.00 0.19 -0.04 4.32 4.53 2jncA16 THR 108 HG23 0.01 0.03 -0.08 -0.04 1.22 1.13 2jncA16 TRP 109 H 0.19 0.23 0.22 -0.55 7.97 8.06 2jncA16 TRP 109 HA -0.15 -0.05 1.18 -0.75 4.62 4.84 2jncA16 TRP 109 HB2 -0.14 -0.00 0.07 -0.04 3.23 3.12 2jncA16 TRP 109 HB3 -0.33 0.17 0.12 -0.04 3.23 3.14 2jncA16 TRP 109 HD1 -0.01 -0.07 -0.16 -0.04 7.22 6.94 2jncA16 TRP 109 HE1 0.09 -0.02 -0.06 -0.04 10.20 10.16 2jncA16 TRP 109 HE3 -0.67 0.10 -0.60 -0.04 7.59 6.38 2jncA16 TRP 109 HZ2 0.18 0.10 -0.06 -0.04 7.44 7.61 2jncA16 TRP 109 HZ3 -0.56 0.16 -0.05 -0.04 7.13 6.64 2jncA16 TRP 109 HH2 0.07 -0.01 -0.02 -0.04 7.19 7.18 2jncA16 ALA 110 H 0.06 0.66 0.27 -0.55 8.40 8.84 2jncA16 ALA 110 HA 0.02 0.16 0.75 -0.75 4.34 4.52 2jncA16 ALA 110 HB3 -0.02 -0.05 0.05 -0.04 1.41 1.35 2jncA16 SER 111 H 0.01 0.04 0.08 -0.55 8.46 8.04 2jncA16 SER 111 HA 0.01 0.27 0.84 -0.75 4.49 4.86 2jncA16 SER 111 HB2 0.02 0.10 0.07 -0.04 3.95 4.10 2jncA16 SER 111 HB3 0.02 0.05 0.05 -0.04 3.93 4.00 2jncA16 ARG 112 H 0.01 0.09 0.12 -0.55 8.46 8.12 2jncA16 ARG 112 HA 0.01 0.03 0.38 -0.75 4.34 4.00 2jncA16 ARG 112 HB2 0.00 -0.08 -0.31 -0.04 1.90 1.46 2jncA16 ARG 112 HB3 0.02 0.02 0.16 -0.04 1.80 1.96 2jncA16 ARG 112 HG2 0.02 0.03 -0.00 -0.04 1.67 1.67 2jncA16 ARG 112 HG3 0.00 -0.03 0.02 -0.04 1.67 1.62 2jncA16 ARG 112 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 2jncA16 ARG 112 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 2jncA16 VAL 113 H -0.01 0.27 0.43 -0.55 8.24 8.38 2jncA16 VAL 113 HA -0.08 0.22 0.36 -0.75 4.13 3.88 2jncA16 VAL 113 HB -0.15 0.10 -0.04 -0.04 2.12 1.99 2jncA16 VAL 113 HG13 -0.04 0.03 -0.39 -0.04 0.97 0.53 2jncA16 VAL 113 HG23 -0.70 -0.04 -0.18 -0.04 0.95 -0.01 2jncA16 ASN 114 H -0.07 0.11 0.10 -0.55 8.53 8.12 2jncA16 ASN 114 HA -0.01 0.09 0.46 -0.75 4.76 4.55 2jncA16 ASN 114 HB2 0.02 0.03 0.13 -0.04 2.88 3.02 2jncA16 ASN 114 HB3 -0.42 -0.02 0.24 -0.04 2.79 2.55 2jncA16 ASN 114 HD21 -0.03 0.01 0.03 -0.04 7.03 7.01 2jncA16 ASN 114 HD22 -0.70 0.04 0.02 -0.04 7.74 7.06 2jncA16 TYR 115 H 0.07 0.75 0.41 -0.55 8.29 8.97 2jncA16 TYR 115 HA -0.02 0.17 0.48 -0.75 4.56 4.44 2jncA16 TYR 115 HB2 0.00 0.13 0.18 -0.04 3.06 3.33 2jncA16 TYR 115 HB3 0.00 -0.01 -0.06 -0.04 2.98 2.87 2jncA16 TYR 115 HD2 -0.01 0.04 -0.01 -0.04 7.15 7.12 2jncA16 TYR 115 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.71 2jncA16 SER 116 H 0.15 0.13 0.01 -0.55 8.46 8.19 2jncA16 SER 116 HA 0.09 0.08 0.38 -0.75 4.49 4.28 2jncA16 SER 116 HB2 0.10 0.04 0.11 -0.04 3.95 4.16 2jncA16 SER 116 HB3 0.16 -0.05 0.12 -0.04 3.93 4.12 2jncA16 HIS 117 H 0.24 0.07 -0.37 -0.55 8.41 7.80 2jncA16 HIS 117 HA 0.02 0.13 0.55 -0.75 4.63 4.57 2jncA16 HIS 117 HB2 -0.05 0.02 0.06 -0.04 3.26 3.26 2jncA16 HIS 117 HB3 -0.02 0.02 0.15 -0.04 3.20 3.32 2jncA16 HIS 117 HD2 0.03 0.02 0.03 -0.04 6.97 7.01 2jncA16 HIS 117 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.70 2jncA16 CYS 118 H 0.12 0.34 -0.51 -0.55 8.50 7.91 2jncA16 CYS 118 HA 0.06 0.04 0.99 -0.75 4.58 4.92 2jncA16 CYS 118 HB2 0.04 -0.01 0.13 -0.04 2.97 3.09 2jncA16 CYS 118 HB3 0.14 -0.04 0.22 -0.04 2.97 3.26 2jncA16 GLU 119 H 0.09 0.53 0.17 -0.55 8.60 8.85 2jncA16 GLU 119 HA 0.02 -0.06 0.35 -0.75 4.29 3.84 2jncA16 GLU 119 HB2 0.05 0.25 0.20 -0.04 2.09 2.56 2jncA16 GLU 119 HB3 0.06 -0.10 0.11 -0.04 1.99 2.02 2jncA16 GLU 119 HG2 0.03 0.07 -0.23 -0.04 2.34 2.17 2jncA16 GLU 119 HG3 0.04 0.08 -0.48 -0.04 2.34 1.94 2jncA16 PRO 120 HA -0.20 0.02 0.31 -0.51 4.44 4.07 2jncA16 PRO 120 HB2 -0.11 -0.03 0.01 -0.04 2.28 2.10 2jncA16 PRO 120 HB3 -0.10 0.01 0.09 -0.04 2.02 1.97 2jncA16 PRO 120 HG2 0.05 0.06 -0.06 -0.04 2.03 2.05 2jncA16 PRO 120 HG3 0.02 0.03 0.03 -0.04 2.03 2.06 2jncA16 PRO 120 HD2 0.04 0.13 0.18 -0.04 3.68 3.98 2jncA16 PRO 120 HD3 -0.03 0.08 0.13 -0.04 3.65 3.78 2jncA16 ILE 121 H -0.14 0.07 0.03 -0.55 8.25 7.66 2jncA16 ILE 121 HA -0.08 -0.12 0.25 -0.75 4.18 3.47 2jncA16 ILE 121 HB -0.32 0.47 0.22 -0.04 1.89 2.21 2jncA16 ILE 121 HG12 -0.51 0.33 -0.99 -0.04 1.49 0.27 2jncA16 ILE 121 HG13 -2.32 -0.01 -0.24 -0.04 1.21 -1.40 2jncA16 ILE 121 HG23 -0.25 -0.02 0.15 -0.04 0.93 0.77 2jncA16 ILE 121 HD13 -0.28 -0.03 -0.15 -0.04 0.88 0.37