============================================================================= 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. TRP 19 1.040 -5.348 -15.970 -8.376 -99.200 -91.000 TRP6 19 1.020 -4.178 -16.168 -6.292 -99.200 -91.000 HIS 26 0.900 -3.228 -19.294 -2.004 -99.200 -91.000 PHE 29 1.000 -5.512 -9.804 -6.384 -99.200 -91.000 HIS 32 0.900 -7.791 -1.568 -13.326 -99.200 -91.000 TRP 44 1.040 3.922 -16.826 -3.549 -99.200 -91.000 TRP6 44 1.020 1.780 -17.092 -4.582 -99.200 -91.000 TRP 45 1.040 4.881 -8.698 -1.746 -99.200 -91.000 TRP6 45 1.020 4.766 -6.522 -2.730 -99.200 -91.000 PHE 46 1.000 -1.558 -12.201 5.912 -99.200 -91.000 HIS 50 0.900 -13.418 -8.096 -2.200 -99.200 -91.000 TRP 55 1.040 0.681 -15.851 2.891 -99.200 -91.000 TRP6 55 1.020 2.503 -14.314 3.016 -99.200 -91.000 PHE 56 1.000 -1.457 -9.918 -2.389 -99.200 -91.000 TYR 60 0.840 -1.201 -13.208 -10.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j3tA16 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 1j3tA16 GLY 1 HA3 -0.00 -0.12 0.21 -0.51 4.01 3.60 1j3tA16 SER 2 H -0.00 0.01 0.11 -0.55 8.46 8.02 1j3tA16 SER 2 HA -0.00 0.17 0.77 -0.75 4.49 4.67 1j3tA16 SER 2 HB2 -0.00 -0.10 0.18 -0.04 3.95 3.99 1j3tA16 SER 2 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 1j3tA16 SER 3 H -0.00 0.01 0.17 -0.55 8.46 8.09 1j3tA16 SER 3 HA -0.00 0.25 0.81 -0.75 4.49 4.80 1j3tA16 SER 3 HB2 -0.00 0.01 -0.02 -0.04 3.95 3.89 1j3tA16 SER 3 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 1j3tA16 GLY 4 H -0.00 0.22 0.19 -0.55 8.43 8.29 1j3tA16 GLY 4 HA2 -0.00 0.02 0.27 -0.51 4.01 3.79 1j3tA16 GLY 4 HA3 -0.00 0.13 0.58 -0.51 4.01 4.21 1j3tA16 SER 5 H -0.00 0.27 0.05 -0.55 8.46 8.23 1j3tA16 SER 5 HA -0.00 0.13 0.62 -0.75 4.49 4.48 1j3tA16 SER 5 HB2 -0.00 0.00 0.13 -0.04 3.95 4.04 1j3tA16 SER 5 HB3 -0.00 0.02 0.18 -0.04 3.93 4.08 1j3tA16 SER 6 H -0.00 0.10 -0.11 -0.55 8.46 7.90 1j3tA16 SER 6 HA -0.00 0.04 0.24 -0.75 4.49 4.02 1j3tA16 SER 6 HB2 -0.00 -0.01 0.21 -0.04 3.95 4.11 1j3tA16 SER 6 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.84 1j3tA16 GLY 7 H 0.00 0.21 0.12 -0.55 8.43 8.22 1j3tA16 GLY 7 HA2 0.00 0.09 0.25 -0.51 4.01 3.84 1j3tA16 GLY 7 HA3 -0.00 0.08 0.36 -0.51 4.01 3.95 1j3tA16 VAL 8 H -0.00 0.36 0.18 -0.55 8.24 8.23 1j3tA16 VAL 8 HA -0.00 -0.03 0.29 -0.75 4.13 3.63 1j3tA16 VAL 8 HB -0.00 -0.06 -0.57 -0.04 2.12 1.45 1j3tA16 VAL 8 HG13 -0.00 0.02 -0.06 -0.04 0.97 0.89 1j3tA16 VAL 8 HG23 -0.00 -0.02 -0.02 -0.04 0.95 0.87 1j3tA16 GLU 9 H -0.00 0.05 0.10 -0.55 8.60 8.21 1j3tA16 GLU 9 HA -0.00 -0.02 0.33 -0.75 4.29 3.84 1j3tA16 GLU 9 HB2 -0.00 -0.04 -0.09 -0.04 2.09 1.92 1j3tA16 GLU 9 HB3 -0.00 0.19 0.09 -0.04 1.99 2.23 1j3tA16 GLU 9 HG2 -0.00 -0.00 0.07 -0.04 2.34 2.37 1j3tA16 GLU 9 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 1j3tA16 ASN 10 H -0.00 0.12 0.21 -0.55 8.53 8.32 1j3tA16 ASN 10 HA -0.01 0.11 0.74 -0.75 4.76 4.84 1j3tA16 ASN 10 HB2 0.00 -0.06 0.12 -0.04 2.88 2.90 1j3tA16 ASN 10 HB3 -0.00 0.24 0.25 -0.04 2.79 3.24 1j3tA16 ASN 10 HD21 -0.01 0.02 0.12 -0.04 7.03 7.12 1j3tA16 ASN 10 HD22 0.00 -0.04 0.02 -0.04 7.74 7.68 1j3tA16 LEU 11 H -0.02 0.13 0.10 -0.55 8.37 8.04 1j3tA16 LEU 11 HA -0.00 0.12 0.61 -0.75 4.35 4.33 1j3tA16 LEU 11 HB2 -0.06 0.01 0.05 -0.04 1.64 1.60 1j3tA16 LEU 11 HB3 -0.05 -0.05 0.00 -0.04 1.64 1.50 1j3tA16 LEU 11 HG 0.07 -0.03 -0.32 -0.04 1.64 1.31 1j3tA16 LEU 11 HD13 0.03 -0.02 0.13 -0.04 0.93 1.03 1j3tA16 LEU 11 HD23 -0.17 -0.02 -0.10 -0.04 0.89 0.56 1j3tA16 LYS 12 H 0.03 0.28 0.29 -0.55 8.42 8.46 1j3tA16 LYS 12 HA 0.04 0.11 0.91 -0.75 4.32 4.63 1j3tA16 LYS 12 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 1j3tA16 LYS 12 HB3 0.01 -0.02 -0.00 -0.04 1.79 1.74 1j3tA16 LYS 12 HG2 0.01 0.02 -0.04 -0.04 1.46 1.40 1j3tA16 LYS 12 HG3 0.00 0.07 -0.10 -0.04 1.46 1.39 1j3tA16 LYS 12 HD2 -0.01 -0.00 -0.11 -0.04 1.69 1.53 1j3tA16 LYS 12 HD3 -0.01 0.03 -0.28 -0.04 1.68 1.38 1j3tA16 LYS 12 HE2 -0.02 -0.01 -0.13 -0.04 2.99 2.78 1j3tA16 LYS 12 HE3 -0.01 -0.05 -0.07 -0.04 2.99 2.82 1j3tA16 ALA 13 H 0.04 0.61 0.25 -0.55 8.40 8.76 1j3tA16 ALA 13 HA 0.06 0.17 0.85 -0.75 4.34 4.67 1j3tA16 ALA 13 HB3 0.20 -0.02 -0.24 -0.04 1.41 1.31 1j3tA16 GLN 14 H -0.01 0.48 0.24 -0.55 8.47 8.63 1j3tA16 GLN 14 HA -0.10 0.15 0.79 -0.75 4.36 4.45 1j3tA16 GLN 14 HB2 -0.02 -0.05 0.06 -0.04 2.15 2.10 1j3tA16 GLN 14 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.08 1j3tA16 GLN 14 HG2 -0.01 0.10 -0.12 -0.04 2.40 2.34 1j3tA16 GLN 14 HG3 -0.02 0.08 -0.30 -0.04 2.39 2.11 1j3tA16 GLN 14 HE21 0.18 0.01 0.03 -0.04 6.97 7.15 1j3tA16 GLN 14 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.60 1j3tA16 ALA 15 H -0.28 0.69 0.30 -0.55 8.40 8.57 1j3tA16 ALA 15 HA -0.50 0.05 0.63 -0.75 4.34 3.77 1j3tA16 ALA 15 HB3 -0.94 0.03 0.11 -0.04 1.41 0.57 1j3tA16 LEU 16 H -0.21 0.84 0.45 -0.55 8.37 8.90 1j3tA16 LEU 16 HA -0.12 0.08 0.73 -0.75 4.35 4.29 1j3tA16 LEU 16 HB2 -0.10 0.05 -0.15 -0.04 1.64 1.40 1j3tA16 LEU 16 HB3 -0.08 -0.06 0.07 -0.04 1.64 1.53 1j3tA16 LEU 16 HG -0.09 -0.08 -0.38 -0.04 1.64 1.04 1j3tA16 LEU 16 HD13 -0.06 0.02 -0.14 -0.04 0.93 0.71 1j3tA16 LEU 16 HD23 -0.02 0.01 -0.23 -0.04 0.89 0.60 1j3tA16 CYS 17 H -0.08 0.31 0.08 -0.55 8.50 8.26 1j3tA16 CYS 17 HA -0.04 0.09 0.57 -0.75 4.58 4.44 1j3tA16 CYS 17 HB2 -0.12 0.04 -0.20 -0.04 2.97 2.66 1j3tA16 CYS 17 HB3 0.12 0.02 -0.10 -0.04 2.97 2.98 1j3tA16 SER 18 H 0.11 0.18 0.15 -0.55 8.46 8.35 1j3tA16 SER 18 HA 0.34 0.17 0.77 -0.75 4.49 5.01 1j3tA16 SER 18 HB2 0.12 0.08 0.10 -0.04 3.95 4.21 1j3tA16 SER 18 HB3 0.11 -0.14 0.22 -0.04 3.93 4.08 1j3tA16 TRP 19 H 0.18 0.77 0.33 -0.55 7.97 8.71 1j3tA16 TRP 19 HA 0.04 0.06 0.37 -0.75 4.62 4.34 1j3tA16 TRP 19 HB2 0.23 0.10 -0.14 -0.04 3.23 3.38 1j3tA16 TRP 19 HB3 -0.53 -0.04 -0.11 -0.04 3.23 2.51 1j3tA16 TRP 19 HD1 0.12 0.02 0.14 -0.04 7.22 7.46 1j3tA16 TRP 19 HE1 0.11 -0.03 0.04 -0.04 10.20 10.28 1j3tA16 TRP 19 HE3 -0.46 -0.07 -0.15 -0.04 7.59 6.86 1j3tA16 TRP 19 HZ2 0.22 -0.08 0.01 -0.04 7.44 7.55 1j3tA16 TRP 19 HZ3 0.12 0.01 0.12 -0.04 7.13 7.34 1j3tA16 TRP 19 HH2 0.06 -0.12 0.03 -0.04 7.19 7.12 1j3tA16 THR 20 H -1.51 0.22 0.20 -0.55 8.28 6.64 1j3tA16 THR 20 HA -0.46 0.09 0.84 -0.75 4.39 4.10 1j3tA16 THR 20 HB -0.27 0.08 0.06 -0.04 4.32 4.15 1j3tA16 THR 20 HG23 -0.13 -0.01 -0.15 -0.04 1.22 0.89 1j3tA16 ALA 21 H -0.35 0.05 0.11 -0.55 8.40 7.67 1j3tA16 ALA 21 HA -0.45 0.16 0.49 -0.75 4.34 3.79 1j3tA16 ALA 21 HB3 -0.13 0.05 -0.00 -0.04 1.41 1.28 1j3tA16 LYS 22 H -0.21 0.13 0.22 -0.55 8.42 8.00 1j3tA16 LYS 22 HA -0.09 0.16 0.78 -0.75 4.32 4.42 1j3tA16 LYS 22 HB2 0.10 -0.08 0.06 -0.04 1.87 1.91 1j3tA16 LYS 22 HB3 0.04 -0.02 -0.05 -0.04 1.79 1.71 1j3tA16 LYS 22 HG2 0.20 0.14 -0.32 -0.04 1.46 1.44 1j3tA16 LYS 22 HG3 0.57 -0.05 -0.04 -0.04 1.46 1.90 1j3tA16 LYS 22 HD2 0.32 -0.04 -0.04 -0.04 1.69 1.90 1j3tA16 LYS 22 HD3 0.13 -0.05 0.00 -0.04 1.68 1.72 1j3tA16 LYS 22 HE2 -0.04 0.09 0.15 -0.04 2.99 3.15 1j3tA16 LYS 22 HE3 -0.09 0.07 -0.20 -0.04 2.99 2.73 1j3tA16 LYS 23 H -1.27 0.11 0.21 -0.55 8.42 6.92 1j3tA16 LYS 23 HA -0.21 0.22 0.69 -0.75 4.32 4.25 1j3tA16 LYS 23 HB2 -0.49 -0.01 -0.09 -0.04 1.87 1.23 1j3tA16 LYS 23 HB3 -0.16 -0.06 0.09 -0.04 1.79 1.63 1j3tA16 LYS 23 HG2 -0.17 0.08 0.02 -0.04 1.46 1.35 1j3tA16 LYS 23 HG3 -0.38 -0.02 -0.04 -0.04 1.46 0.99 1j3tA16 LYS 23 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1j3tA16 LYS 23 HD3 -0.07 -0.01 0.00 -0.04 1.68 1.56 1j3tA16 LYS 23 HE2 -0.08 0.03 -0.01 -0.04 2.99 2.88 1j3tA16 LYS 23 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.85 1j3tA16 ASP 24 H -0.07 0.17 0.09 -0.55 8.40 8.03 1j3tA16 ASP 24 HA -0.02 0.13 0.21 -0.75 4.63 4.19 1j3tA16 ASP 24 HB2 0.03 -0.07 0.16 -0.04 2.71 2.79 1j3tA16 ASP 24 HB3 0.02 0.08 0.08 -0.04 2.70 2.83 1j3tA16 ASN 25 H 0.11 0.04 -0.05 -0.55 8.53 8.08 1j3tA16 ASN 25 HA 0.20 0.20 0.37 -0.75 4.76 4.77 1j3tA16 ASN 25 HB2 0.20 -0.00 0.09 -0.04 2.88 3.13 1j3tA16 ASN 25 HB3 0.40 -0.02 0.09 -0.04 2.79 3.22 1j3tA16 ASN 25 HD21 0.47 -0.00 0.02 -0.04 7.03 7.48 1j3tA16 ASN 25 HD22 0.20 0.01 -0.00 -0.04 7.74 7.91 1j3tA16 HIS 26 H 0.21 0.54 -0.55 -0.55 8.41 8.07 1j3tA16 HIS 26 HA 0.33 0.07 1.01 -0.75 4.63 5.28 1j3tA16 HIS 26 HB2 -0.03 -0.01 0.25 -0.04 3.26 3.42 1j3tA16 HIS 26 HB3 -0.03 0.26 0.13 -0.04 3.20 3.52 1j3tA16 HIS 26 HD2 0.22 -0.02 -0.40 -0.04 6.97 6.72 1j3tA16 HIS 26 HE1 0.11 0.05 -0.01 -0.04 7.75 7.86 1j3tA16 LEU 27 H 0.33 0.66 0.09 -0.55 8.37 8.89 1j3tA16 LEU 27 HA 0.05 0.19 0.46 -0.75 4.35 4.30 1j3tA16 LEU 27 HB2 0.33 0.04 -0.36 -0.04 1.64 1.61 1j3tA16 LEU 27 HB3 0.37 -0.02 -0.33 -0.04 1.64 1.63 1j3tA16 LEU 27 HG 0.13 -0.03 -0.32 -0.04 1.64 1.38 1j3tA16 LEU 27 HD13 0.05 0.03 -0.35 -0.04 0.93 0.62 1j3tA16 LEU 27 HD23 0.00 -0.04 -0.15 -0.04 0.89 0.66 1j3tA16 ASN 28 H -0.03 0.30 0.02 -0.55 8.53 8.27 1j3tA16 ASN 28 HA -0.46 0.12 0.38 -0.75 4.76 4.04 1j3tA16 ASN 28 HB2 -0.17 0.07 0.12 -0.04 2.88 2.87 1j3tA16 ASN 28 HB3 -0.31 -0.14 0.06 -0.04 2.79 2.36 1j3tA16 ASN 28 HD21 -0.03 0.01 0.00 -0.04 7.03 6.98 1j3tA16 ASN 28 HD22 -0.03 0.00 -0.04 -0.04 7.74 7.64 1j3tA16 PHE 29 H -0.32 0.56 0.24 -0.55 8.34 8.27 1j3tA16 PHE 29 HA 0.13 0.12 0.72 -0.75 4.62 4.83 1j3tA16 PHE 29 HB2 -0.05 -0.01 0.10 -0.04 3.15 3.15 1j3tA16 PHE 29 HB3 -0.10 0.03 -0.14 -0.04 3.06 2.81 1j3tA16 PHE 29 HD2 -0.13 0.01 -0.35 -0.04 7.28 6.77 1j3tA16 PHE 29 HE2 -0.22 -0.00 -0.30 -0.04 7.38 6.81 1j3tA16 PHE 29 HZ 0.13 -0.00 -0.18 -0.04 7.32 7.23 1j3tA16 SER 30 H 0.25 0.15 0.17 -0.55 8.46 8.49 1j3tA16 SER 30 HA 0.20 0.08 0.90 -0.75 4.49 4.92 1j3tA16 SER 30 HB2 0.14 -0.00 0.05 -0.04 3.95 4.10 1j3tA16 SER 30 HB3 0.08 0.06 0.08 -0.04 3.93 4.11 1j3tA16 LYS 31 H 0.03 0.10 0.01 -0.55 8.42 8.01 1j3tA16 LYS 31 HA -0.17 0.08 0.06 -0.75 4.32 3.54 1j3tA16 LYS 31 HB2 -0.10 -0.09 -0.10 -0.04 1.87 1.53 1j3tA16 LYS 31 HB3 -0.13 -0.01 0.03 -0.04 1.79 1.64 1j3tA16 LYS 31 HG2 -0.88 -0.00 -0.20 -0.04 1.46 0.34 1j3tA16 LYS 31 HG3 -0.74 0.05 -0.23 -0.04 1.46 0.50 1j3tA16 LYS 31 HD2 -0.16 -0.00 -0.06 -0.04 1.69 1.43 1j3tA16 LYS 31 HD3 -0.13 -0.07 -0.03 -0.04 1.68 1.42 1j3tA16 LYS 31 HE2 -0.29 0.08 -0.01 -0.04 2.99 2.72 1j3tA16 LYS 31 HE3 -0.09 0.00 0.05 -0.04 2.99 2.92 1j3tA16 HIS 32 H -0.24 0.44 0.08 -0.55 8.41 8.13 1j3tA16 HIS 32 HA -0.07 0.22 0.37 -0.75 4.63 4.40 1j3tA16 HIS 32 HB2 -0.02 0.08 0.13 -0.04 3.26 3.41 1j3tA16 HIS 32 HB3 -0.03 -0.03 0.17 -0.04 3.20 3.26 1j3tA16 HIS 32 HD2 -0.01 0.02 -0.16 -0.04 6.97 6.78 1j3tA16 HIS 32 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 1j3tA16 ASP 33 H -0.06 0.31 -0.44 -0.55 8.40 7.66 1j3tA16 ASP 33 HA -0.03 0.08 0.58 -0.75 4.63 4.52 1j3tA16 ASP 33 HB2 -0.05 0.08 0.12 -0.04 2.71 2.83 1j3tA16 ASP 33 HB3 -0.11 0.04 0.03 -0.04 2.70 2.62 1j3tA16 ILE 34 H -0.08 0.15 0.21 -0.55 8.25 7.99 1j3tA16 ILE 34 HA -0.08 0.16 0.82 -0.75 4.18 4.32 1j3tA16 ILE 34 HB -0.05 -0.04 0.13 -0.04 1.89 1.89 1j3tA16 ILE 34 HG12 -0.03 0.08 -0.15 -0.04 1.49 1.35 1j3tA16 ILE 34 HG13 -0.02 0.00 0.01 -0.04 1.21 1.16 1j3tA16 ILE 34 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1j3tA16 ILE 34 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.76 1j3tA16 ILE 35 H -0.08 0.54 0.23 -0.55 8.25 8.38 1j3tA16 ILE 35 HA -0.08 0.18 0.86 -0.75 4.18 4.39 1j3tA16 ILE 35 HB -0.16 0.07 -0.07 -0.04 1.89 1.70 1j3tA16 ILE 35 HG12 -0.06 -0.02 -0.25 -0.04 1.49 1.12 1j3tA16 ILE 35 HG13 -0.14 0.02 -0.66 -0.04 1.21 0.39 1j3tA16 ILE 35 HG23 -0.07 0.01 -0.37 -0.04 0.93 0.47 1j3tA16 ILE 35 HD13 -0.48 0.03 -0.15 -0.04 0.88 0.24 1j3tA16 THR 36 H -0.03 0.56 0.29 -0.55 8.28 8.55 1j3tA16 THR 36 HA 0.01 0.14 0.76 -0.75 4.39 4.54 1j3tA16 THR 36 HB -0.03 -0.09 0.29 -0.04 4.32 4.45 1j3tA16 THR 36 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.12 1j3tA16 VAL 37 H 0.06 0.78 0.35 -0.55 8.24 8.89 1j3tA16 VAL 37 HA 0.20 0.08 0.81 -0.75 4.13 4.46 1j3tA16 VAL 37 HB 0.06 -0.02 -0.16 -0.04 2.12 1.96 1j3tA16 VAL 37 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.86 1j3tA16 VAL 37 HG23 0.35 -0.01 -0.25 -0.04 0.95 1.00 1j3tA16 LEU 38 H 0.06 0.56 0.39 -0.55 8.37 8.83 1j3tA16 LEU 38 HA 0.02 0.13 0.85 -0.75 4.35 4.60 1j3tA16 LEU 38 HB2 0.14 -0.00 -0.09 -0.04 1.64 1.65 1j3tA16 LEU 38 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.66 1j3tA16 LEU 38 HG -0.02 0.01 -0.64 -0.04 1.64 0.95 1j3tA16 LEU 38 HD13 -0.14 -0.02 -0.20 -0.04 0.93 0.52 1j3tA16 LEU 38 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1j3tA16 GLU 39 H 0.03 0.39 0.39 -0.55 8.60 8.86 1j3tA16 GLU 39 HA -0.01 0.19 0.82 -0.75 4.29 4.53 1j3tA16 GLU 39 HB2 0.09 -0.04 -0.15 -0.04 2.09 1.96 1j3tA16 GLU 39 HB3 0.07 -0.06 -0.04 -0.04 1.99 1.92 1j3tA16 GLU 39 HG2 0.16 -0.01 -0.03 -0.04 2.34 2.42 1j3tA16 GLU 39 HG3 0.05 0.11 0.02 -0.04 2.34 2.48 1j3tA16 GLN 40 H -0.01 0.24 0.12 -0.55 8.47 8.27 1j3tA16 GLN 40 HA -0.12 0.10 0.98 -0.75 4.36 4.57 1j3tA16 GLN 40 HB2 -0.31 -0.02 0.13 -0.04 2.15 1.91 1j3tA16 GLN 40 HB3 -0.60 0.13 -0.02 -0.04 2.02 1.49 1j3tA16 GLN 40 HG2 -1.77 0.06 -0.19 -0.04 2.40 0.45 1j3tA16 GLN 40 HG3 -0.60 -0.06 -0.32 -0.04 2.39 1.37 1j3tA16 GLN 40 HE21 -2.48 -0.01 -0.11 -0.04 6.97 4.33 1j3tA16 GLN 40 HE22 -1.12 0.01 -0.07 -0.04 7.69 6.47 1j3tA16 GLN 41 H 0.59 0.51 0.28 -0.55 8.47 9.30 1j3tA16 GLN 41 HA 0.14 0.16 0.79 -0.75 4.36 4.68 1j3tA16 GLN 41 HB2 0.18 0.07 0.18 -0.04 2.15 2.54 1j3tA16 GLN 41 HB3 0.03 -0.10 0.21 -0.04 2.02 2.12 1j3tA16 GLN 41 HG2 0.25 -0.06 -0.05 -0.04 2.40 2.50 1j3tA16 GLN 41 HG3 -0.83 -0.01 0.00 -0.04 2.39 1.51 1j3tA16 GLN 41 HE21 0.15 -0.02 -0.13 -0.04 6.97 6.93 1j3tA16 GLN 41 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 1j3tA16 GLU 42 H 0.11 0.14 0.13 -0.55 8.60 8.44 1j3tA16 GLU 42 HA 0.11 0.10 0.32 -0.75 4.29 4.07 1j3tA16 GLU 42 HB2 0.07 0.06 0.01 -0.04 2.09 2.19 1j3tA16 GLU 42 HB3 0.07 0.04 0.14 -0.04 1.99 2.19 1j3tA16 GLU 42 HG2 0.11 0.01 0.11 -0.04 2.34 2.52 1j3tA16 GLU 42 HG3 0.19 -0.24 0.03 -0.04 2.34 2.29 1j3tA16 ASN 43 H 0.17 -0.05 -0.66 -0.55 8.53 7.44 1j3tA16 ASN 43 HA -0.20 0.14 0.67 -0.75 4.76 4.61 1j3tA16 ASN 43 HB2 -0.09 -0.09 -0.09 -0.04 2.88 2.57 1j3tA16 ASN 43 HB3 -0.59 -0.04 -0.09 -0.04 2.79 2.04 1j3tA16 ASN 43 HD21 0.02 -0.07 -0.14 -0.04 7.03 6.79 1j3tA16 ASN 43 HD22 -0.02 0.04 -0.06 -0.04 7.74 7.65 1j3tA16 TRP 44 H 0.12 0.00 0.04 -0.55 7.97 7.59 1j3tA16 TRP 44 HA -0.06 0.24 0.55 -0.75 4.62 4.59 1j3tA16 TRP 44 HB2 -0.13 -0.08 0.12 -0.04 3.23 3.10 1j3tA16 TRP 44 HB3 0.17 0.05 -0.03 -0.04 3.23 3.38 1j3tA16 TRP 44 HD1 -0.10 -0.06 0.02 -0.04 7.22 7.04 1j3tA16 TRP 44 HE1 -0.08 0.04 -0.04 -0.04 10.20 10.08 1j3tA16 TRP 44 HE3 0.01 -0.01 -0.26 -0.04 7.59 7.29 1j3tA16 TRP 44 HZ2 -0.13 0.03 -0.04 -0.04 7.44 7.26 1j3tA16 TRP 44 HZ3 -0.20 0.08 -0.07 -0.04 7.13 6.91 1j3tA16 TRP 44 HH2 -0.36 0.05 -0.02 -0.04 7.19 6.82 1j3tA16 TRP 45 H -0.17 0.74 0.46 -0.55 7.97 8.45 1j3tA16 TRP 45 HA 0.26 0.05 0.96 -0.75 4.62 5.14 1j3tA16 TRP 45 HB2 -0.53 -0.01 0.06 -0.04 3.23 2.70 1j3tA16 TRP 45 HB3 -0.10 0.11 0.14 -0.04 3.23 3.35 1j3tA16 TRP 45 HD1 0.09 0.03 -0.64 -0.04 7.22 6.66 1j3tA16 TRP 45 HE1 0.02 0.15 -0.19 -0.04 10.20 10.14 1j3tA16 TRP 45 HE3 0.14 -0.00 -0.12 -0.04 7.59 7.57 1j3tA16 TRP 45 HZ2 0.01 0.02 -0.07 -0.04 7.44 7.36 1j3tA16 TRP 45 HZ3 0.07 -0.01 -0.13 -0.04 7.13 7.02 1j3tA16 TRP 45 HH2 0.03 -0.01 -0.05 -0.04 7.19 7.12 1j3tA16 PHE 46 H -0.02 0.60 0.32 -0.55 8.34 8.69 1j3tA16 PHE 46 HA -0.71 0.31 0.89 -0.75 4.62 4.36 1j3tA16 PHE 46 HB2 -2.60 -0.03 -0.02 -0.04 3.15 0.45 1j3tA16 PHE 46 HB3 -0.62 -0.10 0.13 -0.04 3.06 2.42 1j3tA16 PHE 46 HD2 -0.85 -0.03 -0.22 -0.04 7.28 6.14 1j3tA16 PHE 46 HE2 -0.14 0.02 -0.08 -0.04 7.38 7.14 1j3tA16 PHE 46 HZ -0.07 0.01 -0.05 -0.04 7.32 7.16 1j3tA16 GLY 47 H -0.40 0.63 0.38 -0.55 8.43 8.49 1j3tA16 GLY 47 HA2 -0.11 0.05 0.59 -0.51 4.01 4.03 1j3tA16 GLY 47 HA3 0.25 0.09 0.33 -0.51 4.01 4.17 1j3tA16 GLU 48 H -0.04 0.68 0.29 -0.55 8.60 8.98 1j3tA16 GLU 48 HA -0.12 0.29 1.09 -0.75 4.29 4.79 1j3tA16 GLU 48 HB2 -0.16 -0.04 -0.20 -0.04 2.09 1.65 1j3tA16 GLU 48 HB3 -0.07 -0.01 0.11 -0.04 1.99 1.98 1j3tA16 GLU 48 HG2 -0.04 -0.03 -0.28 -0.04 2.34 1.95 1j3tA16 GLU 48 HG3 -0.06 0.03 -0.26 -0.04 2.34 2.01 1j3tA16 VAL 49 H -0.04 0.76 0.45 -0.55 8.24 8.86 1j3tA16 VAL 49 HA -0.08 0.09 0.57 -0.75 4.13 3.96 1j3tA16 VAL 49 HB -0.11 0.03 0.05 -0.04 2.12 2.05 1j3tA16 VAL 49 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.80 1j3tA16 VAL 49 HG23 -0.39 0.01 0.13 -0.04 0.95 0.66 1j3tA16 HIS 50 H -0.13 0.21 0.14 -0.55 8.41 8.09 1j3tA16 HIS 50 HA -0.00 0.04 0.43 -0.75 4.63 4.35 1j3tA16 HIS 50 HB2 -0.01 0.16 0.13 -0.04 3.26 3.51 1j3tA16 HIS 50 HB3 -0.01 0.01 0.08 -0.04 3.20 3.24 1j3tA16 HIS 50 HD2 -0.00 0.21 -0.03 -0.04 6.97 7.10 1j3tA16 HIS 50 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 1j3tA16 GLY 51 H 0.07 0.52 -0.14 -0.55 8.43 8.34 1j3tA16 GLY 51 HA2 0.02 0.00 0.34 -0.51 4.01 3.87 1j3tA16 GLY 51 HA3 0.04 0.09 0.35 -0.51 4.01 3.97 1j3tA16 GLY 52 H 0.01 0.26 0.23 -0.55 8.43 8.39 1j3tA16 GLY 52 HA2 -0.00 0.04 0.50 -0.51 4.01 4.04 1j3tA16 GLY 52 HA3 0.01 0.13 0.41 -0.51 4.01 4.05 1j3tA16 ARG 53 H -0.03 0.11 0.20 -0.55 8.46 8.20 1j3tA16 ARG 53 HA -0.25 0.30 1.03 -0.75 4.34 4.67 1j3tA16 ARG 53 HB2 -0.06 -0.03 0.07 -0.04 1.90 1.85 1j3tA16 ARG 53 HB3 -0.89 -0.03 0.11 -0.04 1.80 0.95 1j3tA16 ARG 53 HG2 -0.45 0.05 -0.19 -0.04 1.67 1.04 1j3tA16 ARG 53 HG3 -0.14 -0.09 -0.21 -0.04 1.67 1.19 1j3tA16 ARG 53 HD2 0.05 -0.00 -0.05 -0.04 3.22 3.18 1j3tA16 ARG 53 HD3 0.06 -0.01 -0.08 -0.04 3.22 3.15 1j3tA16 GLY 54 H -0.68 0.40 0.34 -0.55 8.43 7.94 1j3tA16 GLY 54 HA2 0.18 0.02 0.10 -0.51 4.01 3.81 1j3tA16 GLY 54 HA3 0.12 0.15 0.10 -0.51 4.01 3.88 1j3tA16 TRP 55 H 0.42 0.76 0.45 -0.55 7.97 9.05 1j3tA16 TRP 55 HA 0.25 0.22 0.74 -0.75 4.62 5.09 1j3tA16 TRP 55 HB2 0.15 0.03 0.15 -0.04 3.23 3.51 1j3tA16 TRP 55 HB3 0.26 -0.06 -0.02 -0.04 3.23 3.37 1j3tA16 TRP 55 HD1 0.20 0.14 0.08 -0.04 7.22 7.60 1j3tA16 TRP 55 HE1 -0.06 -0.00 -0.03 -0.04 10.20 10.07 1j3tA16 TRP 55 HE3 0.25 -0.05 -0.59 -0.04 7.59 7.16 1j3tA16 TRP 55 HZ2 -0.17 0.02 -0.07 -0.04 7.44 7.18 1j3tA16 TRP 55 HZ3 0.22 0.09 -0.27 -0.04 7.13 7.13 1j3tA16 TRP 55 HH2 0.04 -0.02 -0.15 -0.04 7.19 7.02 1j3tA16 PHE 56 H 0.07 0.52 0.37 -0.55 8.34 8.74 1j3tA16 PHE 56 HA 0.58 0.10 0.43 -0.75 4.62 4.97 1j3tA16 PHE 56 HB2 0.29 0.06 -0.06 -0.04 3.15 3.40 1j3tA16 PHE 56 HB3 0.41 0.08 -0.19 -0.04 3.06 3.33 1j3tA16 PHE 56 HD2 0.13 0.09 -0.54 -0.04 7.28 6.93 1j3tA16 PHE 56 HE2 0.04 -0.04 -0.31 -0.04 7.38 7.04 1j3tA16 PHE 56 HZ 0.26 -0.00 -0.30 -0.04 7.32 7.24 1j3tA16 PRO 57 HA -1.25 0.10 0.49 -0.51 4.44 3.27 1j3tA16 PRO 57 HB2 -0.78 -0.07 0.01 -0.04 2.28 1.40 1j3tA16 PRO 57 HB3 -1.55 0.04 0.03 -0.04 2.02 0.50 1j3tA16 PRO 57 HG2 -2.32 0.06 0.07 -0.04 2.03 -0.20 1j3tA16 PRO 57 HG3 -1.40 0.07 0.05 -0.04 2.03 0.70 1j3tA16 PRO 57 HD2 -0.76 0.15 0.14 -0.04 3.68 3.16 1j3tA16 PRO 57 HD3 -0.77 0.15 0.16 -0.04 3.65 3.14 1j3tA16 LYS 58 H -0.79 0.80 0.37 -0.55 8.42 8.25 1j3tA16 LYS 58 HA -0.43 0.05 0.27 -0.75 4.32 3.45 1j3tA16 LYS 58 HB2 -2.38 -0.03 0.03 -0.04 1.87 -0.55 1j3tA16 LYS 58 HB3 -2.34 0.10 0.12 -0.04 1.79 -0.37 1j3tA16 LYS 58 HG2 -0.60 -0.11 0.01 -0.04 1.46 0.72 1j3tA16 LYS 58 HG3 -0.60 0.01 -0.37 -0.04 1.46 0.46 1j3tA16 LYS 58 HD2 -0.14 -0.03 -0.07 -0.04 1.69 1.42 1j3tA16 LYS 58 HD3 -0.40 0.04 -0.06 -0.04 1.68 1.22 1j3tA16 LYS 58 HE2 -0.21 -0.08 0.05 -0.04 2.99 2.70 1j3tA16 LYS 58 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.84 1j3tA16 SER 59 H -0.35 0.01 -0.43 -0.55 8.46 7.15 1j3tA16 SER 59 HA -0.16 0.13 0.49 -0.75 4.49 4.21 1j3tA16 SER 59 HB2 -0.04 0.04 -0.00 -0.04 3.95 3.90 1j3tA16 SER 59 HB3 -0.13 0.02 0.08 -0.04 3.93 3.85 1j3tA16 TYR 60 H 0.13 0.33 -0.39 -0.55 8.29 7.80 1j3tA16 TYR 60 HA -0.09 0.08 0.33 -0.75 4.56 4.12 1j3tA16 TYR 60 HB2 0.12 0.21 0.01 -0.04 3.06 3.35 1j3tA16 TYR 60 HB3 0.18 -0.07 0.04 -0.04 2.98 3.08 1j3tA16 TYR 60 HD2 -0.09 -0.08 -0.14 -0.04 7.15 6.80 1j3tA16 TYR 60 HE2 -0.40 -0.01 -0.03 -0.04 6.85 6.38 1j3tA16 VAL 61 H -0.08 0.45 -0.58 -0.55 8.24 7.47 1j3tA16 VAL 61 HA -0.18 0.04 0.86 -0.75 4.13 4.10 1j3tA16 VAL 61 HB -0.16 0.04 -0.37 -0.04 2.12 1.60 1j3tA16 VAL 61 HG13 -0.34 -0.01 -0.39 -0.04 0.97 0.19 1j3tA16 VAL 61 HG23 -0.04 0.04 -0.22 -0.04 0.95 0.68 1j3tA16 LYS 62 H -0.06 0.60 0.16 -0.55 8.42 8.57 1j3tA16 LYS 62 HA 0.00 0.08 0.43 -0.75 4.32 4.08 1j3tA16 LYS 62 HB2 0.01 -0.01 0.15 -0.04 1.87 1.98 1j3tA16 LYS 62 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.76 1j3tA16 LYS 62 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 1j3tA16 LYS 62 HG3 0.01 0.14 -0.15 -0.04 1.46 1.42 1j3tA16 LYS 62 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1j3tA16 LYS 62 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1j3tA16 LYS 62 HE2 0.01 0.07 0.01 -0.04 2.99 3.04 1j3tA16 LYS 62 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1j3tA16 ILE 63 H 0.12 0.11 0.12 -0.55 8.25 8.05 1j3tA16 ILE 63 HA 0.15 0.13 0.73 -0.75 4.18 4.43 1j3tA16 ILE 63 HB 0.16 -0.04 0.13 -0.04 1.89 2.10 1j3tA16 ILE 63 HG12 0.34 0.04 0.01 -0.04 1.49 1.83 1j3tA16 ILE 63 HG13 0.55 -0.03 0.00 -0.04 1.21 1.69 1j3tA16 ILE 63 HG23 0.07 0.01 -0.11 -0.04 0.93 0.86 1j3tA16 ILE 63 HD13 0.05 -0.00 -0.02 -0.04 0.88 0.86 1j3tA16 ILE 64 H 0.06 0.46 0.40 -0.55 8.25 8.62 1j3tA16 ILE 64 HA 0.02 0.18 0.89 -0.75 4.18 4.52 1j3tA16 ILE 64 HB 0.01 0.02 0.05 -0.04 1.89 1.93 1j3tA16 ILE 64 HG12 0.01 0.07 -0.13 -0.04 1.49 1.40 1j3tA16 ILE 64 HG13 0.03 0.08 -0.13 -0.04 1.21 1.15 1j3tA16 ILE 64 HG23 0.00 0.00 0.11 -0.04 0.93 1.01 1j3tA16 ILE 64 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 1j3tA16 PRO 65 HA 0.01 0.15 0.71 -0.51 4.44 4.81 1j3tA16 PRO 65 HB2 0.01 -0.01 0.12 -0.04 2.28 2.36 1j3tA16 PRO 65 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1j3tA16 PRO 65 HG2 0.00 0.03 -0.05 -0.04 2.03 1.97 1j3tA16 PRO 65 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1j3tA16 PRO 65 HD2 0.01 0.14 0.23 -0.04 3.68 4.02 1j3tA16 PRO 65 HD3 0.01 0.17 0.18 -0.04 3.65 3.98 1j3tA16 GLY 66 H 0.01 0.32 -0.01 -0.55 8.43 8.20 1j3tA16 GLY 66 HA2 0.00 0.13 0.40 -0.51 4.01 4.03 1j3tA16 GLY 66 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 1j3tA16 SER 67 H -0.00 0.05 0.02 -0.55 8.46 7.98 1j3tA16 SER 67 HA -0.01 0.15 0.67 -0.75 4.49 4.56 1j3tA16 SER 67 HB2 -0.01 0.19 0.02 -0.04 3.95 4.11 1j3tA16 SER 67 HB3 -0.00 0.07 -0.04 -0.04 3.93 3.91 1j3tA16 GLU 68 H -0.00 0.06 0.09 -0.55 8.60 8.20 1j3tA16 GLU 68 HA -0.00 0.03 0.31 -0.75 4.29 3.87 1j3tA16 GLU 68 HB2 -0.00 -0.00 0.20 -0.04 2.09 2.24 1j3tA16 GLU 68 HB3 -0.01 0.09 0.13 -0.04 1.99 2.16 1j3tA16 GLU 68 HG2 -0.00 -0.05 -0.38 -0.04 2.34 1.86 1j3tA16 GLU 68 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.31 1j3tA16 SER 69 H -0.00 0.23 -0.07 -0.55 8.46 8.06 1j3tA16 SER 69 HA -0.01 0.15 0.46 -0.75 4.49 4.34 1j3tA16 SER 69 HB2 -0.00 0.00 0.08 -0.04 3.95 3.98 1j3tA16 SER 69 HB3 -0.00 0.07 -0.06 -0.04 3.93 3.89 1j3tA16 GLY 70 H -0.01 0.20 -0.21 -0.55 8.43 7.86 1j3tA16 GLY 70 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 1j3tA16 GLY 70 HA3 -0.01 0.04 0.25 -0.51 4.01 3.79 1j3tA16 PRO 71 HA -0.00 0.07 0.48 -0.51 4.44 4.48 1j3tA16 PRO 71 HB2 -0.00 0.02 0.15 -0.04 2.28 2.40 1j3tA16 PRO 71 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 1j3tA16 PRO 71 HG2 -0.00 0.05 0.01 -0.04 2.03 2.04 1j3tA16 PRO 71 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 1j3tA16 PRO 71 HD2 -0.00 0.01 -0.16 -0.04 3.68 3.49 1j3tA16 PRO 71 HD3 -0.00 0.09 0.04 -0.04 3.65 3.74 1j3tA16 SER 72 H -0.00 0.60 -0.08 -0.55 8.46 8.43 1j3tA16 SER 72 HA -0.00 0.03 0.48 -0.75 4.49 4.24 1j3tA16 SER 72 HB2 -0.00 0.02 -0.28 -0.04 3.95 3.65 1j3tA16 SER 72 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 1j3tA16 SER 73 H -0.00 0.13 0.03 -0.55 8.46 8.07 1j3tA16 SER 73 HA -0.00 0.07 0.71 -0.75 4.49 4.52 1j3tA16 SER 73 HB2 -0.00 -0.00 0.15 -0.04 3.95 4.06 1j3tA16 SER 73 HB3 -0.00 0.00 0.07 -0.04 3.93 3.96 1j3tA16 GLY 74 H -0.00 0.22 0.05 -0.55 8.43 8.16 1j3tA16 GLY 74 HA2 -0.00 0.10 0.28 -0.51 4.01 3.87 1j3tA16 GLY 74 HA3 -0.00 0.10 0.06 -0.51 4.01 3.66