============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 9 0.840 15.120 7.378 -11.585 -99.200 -91.000 TYR 12 0.840 17.963 -0.358 -3.599 -99.200 -91.000 TYR 24 0.840 -14.780 -5.100 0.649 -99.200 -91.000 TYR 26 0.840 -12.063 3.596 -4.475 -99.200 -91.000 PHE 36 1.000 -6.839 0.935 -4.307 -99.200 -91.000 TRP 52 1.040 -10.948 9.893 1.614 -99.200 -91.000 TRP6 52 1.020 -11.369 9.094 -0.565 -99.200 -91.000 TRP 53 1.040 -4.513 6.497 5.326 -99.200 -91.000 TRP6 53 1.020 -4.863 4.250 5.955 -99.200 -91.000 TYR 61 0.840 1.515 10.107 -3.444 -99.200 -91.000 PHE 64 1.000 -4.657 4.622 -0.216 -99.200 -91.000 TYR 68 0.840 -14.321 0.818 -1.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x69A4 GLY 1 HA2 0.00 -0.03 0.20 -0.51 4.01 3.67 1x69A4 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 1x69A4 SER 2 H 0.00 0.24 0.08 -0.55 8.46 8.24 1x69A4 SER 2 HA 0.00 0.12 0.94 -0.75 4.49 4.79 1x69A4 SER 2 HB2 0.00 -0.06 0.01 -0.04 3.95 3.86 1x69A4 SER 2 HB3 0.00 0.02 -0.12 -0.04 3.93 3.80 1x69A4 SER 3 H 0.00 0.11 0.13 -0.55 8.46 8.16 1x69A4 SER 3 HA 0.00 0.19 0.58 -0.75 4.49 4.51 1x69A4 SER 3 HB2 0.00 0.00 -0.00 -0.04 3.95 3.91 1x69A4 SER 3 HB3 0.00 0.07 0.06 -0.04 3.93 4.02 1x69A4 GLY 4 H 0.00 0.02 0.07 -0.55 8.43 7.98 1x69A4 GLY 4 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 1x69A4 GLY 4 HA3 0.01 0.11 0.32 -0.51 4.01 3.93 1x69A4 SER 5 H 0.01 -0.03 -0.10 -0.55 8.46 7.79 1x69A4 SER 5 HA 0.01 0.03 0.37 -0.75 4.49 4.14 1x69A4 SER 5 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1x69A4 SER 5 HB3 0.01 0.01 0.07 -0.04 3.93 3.97 1x69A4 SER 6 H 0.02 -0.02 0.22 -0.55 8.46 8.14 1x69A4 SER 6 HA 0.01 0.22 0.94 -0.75 4.49 4.91 1x69A4 SER 6 HB2 0.02 0.02 -0.00 -0.04 3.95 3.94 1x69A4 SER 6 HB3 0.01 0.10 -0.03 -0.04 3.93 3.97 1x69A4 GLY 7 H 0.03 -0.02 0.14 -0.55 8.43 8.03 1x69A4 GLY 7 HA2 0.05 -0.01 0.30 -0.51 4.01 3.84 1x69A4 GLY 7 HA3 0.05 0.26 0.92 -0.51 4.01 4.72 1x69A4 THR 8 H 0.07 0.15 0.18 -0.55 8.28 8.14 1x69A4 THR 8 HA 0.07 0.18 0.82 -0.75 4.39 4.70 1x69A4 THR 8 HB 0.03 -0.04 0.07 -0.04 4.32 4.34 1x69A4 THR 8 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 1x69A4 TYR 9 H -0.07 0.27 0.18 -0.55 8.29 8.13 1x69A4 TYR 9 HA -0.00 0.17 0.76 -0.75 4.56 4.73 1x69A4 TYR 9 HB2 -0.00 0.01 0.08 -0.04 3.06 3.11 1x69A4 TYR 9 HB3 -0.00 0.02 -0.21 -0.04 2.98 2.75 1x69A4 TYR 9 HD2 0.00 -0.00 -0.25 -0.04 7.15 6.86 1x69A4 TYR 9 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 1x69A4 ASP 10 H 0.13 0.20 0.15 -0.55 8.40 8.34 1x69A4 ASP 10 HA -0.14 0.19 0.97 -0.75 4.63 4.90 1x69A4 ASP 10 HB2 -0.01 0.01 -0.02 -0.04 2.71 2.65 1x69A4 ASP 10 HB3 -0.02 0.04 -0.07 -0.04 2.70 2.60 1x69A4 GLU 11 H -0.03 0.23 0.05 -0.55 8.60 8.30 1x69A4 GLU 11 HA 0.12 0.12 0.95 -0.75 4.29 4.74 1x69A4 GLU 11 HB2 0.32 -0.03 -0.12 -0.04 2.09 2.22 1x69A4 GLU 11 HB3 0.13 0.02 0.18 -0.04 1.99 2.27 1x69A4 GLU 11 HG2 0.19 -0.03 0.00 -0.04 2.34 2.46 1x69A4 GLU 11 HG3 0.22 0.14 -0.05 -0.04 2.34 2.61 1x69A4 TYR 12 H 0.17 0.12 0.02 -0.55 8.29 8.04 1x69A4 TYR 12 HA 0.00 0.06 0.29 -0.75 4.56 4.16 1x69A4 TYR 12 HB2 0.00 -0.02 0.12 -0.04 3.06 3.12 1x69A4 TYR 12 HB3 0.01 0.02 0.08 -0.04 2.98 3.05 1x69A4 TYR 12 HD2 0.01 -0.05 -0.16 -0.04 7.15 6.91 1x69A4 TYR 12 HE2 0.01 0.00 -0.08 -0.04 6.85 6.74 1x69A4 GLU 13 H -0.07 0.14 0.09 -0.55 8.60 8.21 1x69A4 GLU 13 HA -0.13 0.17 0.84 -0.75 4.29 4.42 1x69A4 GLU 13 HB2 -0.11 0.02 -0.06 -0.04 2.09 1.90 1x69A4 GLU 13 HB3 -0.06 0.05 0.01 -0.04 1.99 1.95 1x69A4 GLU 13 HG2 -0.03 -0.04 0.09 -0.04 2.34 2.32 1x69A4 GLU 13 HG3 -0.10 0.01 0.17 -0.04 2.34 2.37 1x69A4 ASN 14 H -0.26 0.20 0.06 -0.55 8.53 7.98 1x69A4 ASN 14 HA -0.42 0.19 0.80 -0.75 4.76 4.57 1x69A4 ASN 14 HB2 -0.09 0.02 -0.02 -0.04 2.88 2.75 1x69A4 ASN 14 HB3 -0.36 0.02 -0.02 -0.04 2.79 2.38 1x69A4 ASN 14 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 1x69A4 ASN 14 HD22 0.04 0.06 0.06 -0.04 7.74 7.85 1x69A4 ASP 15 H -0.08 0.13 0.15 -0.55 8.40 8.05 1x69A4 ASP 15 HA -0.06 0.22 0.98 -0.75 4.63 5.02 1x69A4 ASP 15 HB2 -0.03 0.09 0.02 -0.04 2.71 2.75 1x69A4 ASP 15 HB3 -0.03 0.01 0.12 -0.04 2.70 2.76 1x69A4 LEU 16 H -0.04 0.25 0.11 -0.55 8.37 8.14 1x69A4 LEU 16 HA -0.02 0.20 0.89 -0.75 4.35 4.66 1x69A4 LEU 16 HB2 -0.03 0.11 0.04 -0.04 1.64 1.71 1x69A4 LEU 16 HB3 -0.03 -0.06 0.17 -0.04 1.64 1.68 1x69A4 LEU 16 HG -0.06 -0.02 -0.30 -0.04 1.64 1.23 1x69A4 LEU 16 HD13 -0.04 0.02 -0.07 -0.04 0.93 0.80 1x69A4 LEU 16 HD23 -0.04 0.03 -0.15 -0.04 0.89 0.69 1x69A4 GLY 17 H -0.03 0.00 -0.14 -0.55 8.43 7.71 1x69A4 GLY 17 HA2 -0.03 0.04 0.31 -0.51 4.01 3.82 1x69A4 GLY 17 HA3 -0.03 0.01 0.35 -0.51 4.01 3.84 1x69A4 ILE 18 H -0.05 0.13 0.22 -0.55 8.25 8.00 1x69A4 ILE 18 HA -0.06 0.10 0.63 -0.75 4.18 4.08 1x69A4 ILE 18 HB -0.14 0.10 0.12 -0.04 1.89 1.93 1x69A4 ILE 18 HG12 -0.11 0.04 0.03 -0.04 1.49 1.41 1x69A4 ILE 18 HG13 -0.09 -0.12 0.08 -0.04 1.21 1.04 1x69A4 ILE 18 HG23 -0.17 -0.01 -0.06 -0.04 0.93 0.65 1x69A4 ILE 18 HD13 -0.20 0.03 0.01 -0.04 0.88 0.68 1x69A4 THR 19 H -0.05 0.18 0.25 -0.55 8.28 8.11 1x69A4 THR 19 HA -0.03 0.28 0.97 -0.75 4.39 4.86 1x69A4 THR 19 HB -0.03 0.03 0.17 -0.04 4.32 4.44 1x69A4 THR 19 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.12 1x69A4 ALA 20 H -0.04 0.36 0.29 -0.55 8.40 8.46 1x69A4 ALA 20 HA 0.00 0.05 0.78 -0.75 4.34 4.42 1x69A4 ALA 20 HB3 0.08 -0.01 -0.43 -0.04 1.41 1.01 1x69A4 VAL 21 H -0.01 0.79 0.31 -0.55 8.24 8.78 1x69A4 VAL 21 HA -0.09 0.42 1.12 -0.75 4.13 4.82 1x69A4 VAL 21 HB -0.04 -0.08 -0.02 -0.04 2.12 1.94 1x69A4 VAL 21 HG13 -0.04 0.01 0.04 -0.04 0.97 0.94 1x69A4 VAL 21 HG23 -0.05 0.03 -0.06 -0.04 0.95 0.82 1x69A4 ALA 22 H -0.14 0.30 0.14 -0.55 8.40 8.15 1x69A4 ALA 22 HA -0.12 0.14 0.57 -0.75 4.34 4.18 1x69A4 ALA 22 HB3 -0.13 -0.04 0.05 -0.04 1.41 1.25 1x69A4 LEU 23 H 0.02 0.69 0.28 -0.55 8.37 8.82 1x69A4 LEU 23 HA -0.26 0.16 0.84 -0.75 4.35 4.33 1x69A4 LEU 23 HB2 -0.07 0.02 -0.00 -0.04 1.64 1.55 1x69A4 LEU 23 HB3 -0.69 -0.03 0.02 -0.04 1.64 0.90 1x69A4 LEU 23 HG -0.04 -0.05 -0.28 -0.04 1.64 1.23 1x69A4 LEU 23 HD13 0.05 0.05 -0.12 -0.04 0.93 0.87 1x69A4 LEU 23 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.66 1x69A4 TYR 24 H 0.23 0.28 0.21 -0.55 8.29 8.47 1x69A4 TYR 24 HA 0.11 0.13 0.81 -0.75 4.56 4.84 1x69A4 TYR 24 HB2 0.27 0.03 0.02 -0.04 3.06 3.34 1x69A4 TYR 24 HB3 0.13 -0.01 0.11 -0.04 2.98 3.17 1x69A4 TYR 24 HD2 -0.06 -0.02 -0.01 -0.04 7.15 7.02 1x69A4 TYR 24 HE2 -0.07 0.03 -0.03 -0.04 6.85 6.74 1x69A4 ASP 25 H 0.24 0.10 0.15 -0.55 8.40 8.33 1x69A4 ASP 25 HA 0.22 0.08 0.40 -0.75 4.63 4.57 1x69A4 ASP 25 HB2 0.09 0.02 0.03 -0.04 2.71 2.81 1x69A4 ASP 25 HB3 0.11 0.01 0.16 -0.04 2.70 2.94 1x69A4 TYR 26 H 0.17 0.45 0.27 -0.55 8.29 8.63 1x69A4 TYR 26 HA -0.18 0.08 0.78 -0.75 4.56 4.49 1x69A4 TYR 26 HB2 0.01 0.15 -0.12 -0.04 3.06 3.06 1x69A4 TYR 26 HB3 -0.46 -0.05 0.17 -0.04 2.98 2.59 1x69A4 TYR 26 HD2 -1.15 0.03 -0.14 -0.04 7.15 5.85 1x69A4 TYR 26 HE2 -0.36 -0.06 -0.02 -0.04 6.85 6.37 1x69A4 GLN 27 H -0.47 0.19 0.03 -0.55 8.47 7.68 1x69A4 GLN 27 HA -0.10 0.12 0.95 -0.75 4.36 4.58 1x69A4 GLN 27 HB2 -0.09 0.10 -0.01 -0.04 2.15 2.11 1x69A4 GLN 27 HB3 -0.08 -0.01 -0.05 -0.04 2.02 1.84 1x69A4 GLN 27 HG2 -0.24 -0.02 0.15 -0.04 2.40 2.25 1x69A4 GLN 27 HG3 -0.11 0.03 0.01 -0.04 2.39 2.28 1x69A4 GLN 27 HE21 -0.13 0.06 -0.06 -0.04 6.97 6.80 1x69A4 GLN 27 HE22 -0.30 -0.01 0.03 -0.04 7.69 7.37 1x69A4 ALA 28 H -0.04 0.15 -0.15 -0.55 8.40 7.81 1x69A4 ALA 28 HA 0.16 -0.06 0.24 -0.75 4.34 3.92 1x69A4 ALA 28 HB3 0.02 0.05 -0.47 -0.04 1.41 0.97 1x69A4 ALA 29 H 0.06 0.02 0.18 -0.55 8.40 8.11 1x69A4 ALA 29 HA -0.03 0.19 0.60 -0.75 4.34 4.35 1x69A4 ALA 29 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1x69A4 GLY 30 H 0.02 0.01 0.07 -0.55 8.43 7.98 1x69A4 GLY 30 HA2 -0.00 0.29 0.91 -0.51 4.01 4.69 1x69A4 GLY 30 HA3 -0.01 -0.03 0.31 -0.51 4.01 3.77 1x69A4 ASP 31 H 0.00 0.17 0.14 -0.55 8.40 8.16 1x69A4 ASP 31 HA 0.01 0.15 0.33 -0.75 4.63 4.37 1x69A4 ASP 31 HB2 0.01 0.03 0.12 -0.04 2.71 2.84 1x69A4 ASP 31 HB3 0.01 -0.08 0.13 -0.04 2.70 2.72 1x69A4 ASP 32 H 0.00 -0.07 -0.39 -0.55 8.40 7.39 1x69A4 ASP 32 HA 0.01 0.08 0.40 -0.75 4.63 4.37 1x69A4 ASP 32 HB2 -0.04 -0.01 0.01 -0.04 2.71 2.63 1x69A4 ASP 32 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 1x69A4 GLU 33 H 0.02 0.14 -0.20 -0.55 8.60 8.02 1x69A4 GLU 33 HA 0.10 0.25 0.81 -0.75 4.29 4.69 1x69A4 GLU 33 HB2 0.09 -0.16 0.13 -0.04 2.09 2.12 1x69A4 GLU 33 HB3 0.19 0.09 0.17 -0.04 1.99 2.40 1x69A4 GLU 33 HG2 0.26 0.09 -0.00 -0.04 2.34 2.65 1x69A4 GLU 33 HG3 0.02 -0.11 -0.04 -0.04 2.34 2.17 1x69A4 ILE 34 H 0.09 0.35 0.17 -0.55 8.25 8.30 1x69A4 ILE 34 HA -0.00 0.23 0.86 -0.75 4.18 4.51 1x69A4 ILE 34 HB 0.03 0.05 -0.09 -0.04 1.89 1.84 1x69A4 ILE 34 HG12 0.21 0.04 -0.28 -0.04 1.49 1.41 1x69A4 ILE 34 HG13 0.03 -0.06 -0.10 -0.04 1.21 1.05 1x69A4 ILE 34 HG23 0.05 0.01 -0.31 -0.04 0.93 0.64 1x69A4 ILE 34 HD13 0.05 0.01 -0.11 -0.04 0.88 0.79 1x69A4 SER 35 H -0.07 0.24 0.13 -0.55 8.46 8.21 1x69A4 SER 35 HA -0.36 0.20 1.03 -0.75 4.49 4.61 1x69A4 SER 35 HB2 -0.05 0.02 0.11 -0.04 3.95 3.99 1x69A4 SER 35 HB3 -0.08 0.08 0.20 -0.04 3.93 4.09 1x69A4 PHE 36 H -0.56 0.45 0.30 -0.55 8.34 7.98 1x69A4 PHE 36 HA 0.01 0.13 0.76 -0.75 4.62 4.77 1x69A4 PHE 36 HB2 -0.02 0.05 -0.05 -0.04 3.15 3.09 1x69A4 PHE 36 HB3 -0.04 0.04 -0.13 -0.04 3.06 2.89 1x69A4 PHE 36 HD2 -0.06 0.02 -0.22 -0.04 7.28 6.98 1x69A4 PHE 36 HE2 -0.20 0.02 -0.12 -0.04 7.38 7.04 1x69A4 PHE 36 HZ -0.20 -0.03 -0.10 -0.04 7.32 6.95 1x69A4 ASP 37 H 0.16 0.11 0.11 -0.55 8.40 8.23 1x69A4 ASP 37 HA 0.14 0.07 0.59 -0.75 4.63 4.68 1x69A4 ASP 37 HB2 0.07 -0.05 0.07 -0.04 2.71 2.77 1x69A4 ASP 37 HB3 0.06 0.16 -0.01 -0.04 2.70 2.87 1x69A4 PRO 38 HA 0.07 0.01 0.02 -0.51 4.44 4.03 1x69A4 PRO 38 HB2 0.00 0.17 -0.19 -0.04 2.28 2.22 1x69A4 PRO 38 HB3 0.09 -0.17 -0.16 -0.04 2.02 1.74 1x69A4 PRO 38 HG2 0.04 0.08 0.06 -0.04 2.03 2.17 1x69A4 PRO 38 HG3 0.08 -0.00 0.08 -0.04 2.03 2.14 1x69A4 PRO 38 HD2 0.07 0.10 0.18 -0.04 3.68 4.00 1x69A4 PRO 38 HD3 0.12 0.05 0.20 -0.04 3.65 3.97 1x69A4 ASP 39 H -0.04 0.31 -0.09 -0.55 8.40 8.03 1x69A4 ASP 39 HA -0.05 0.17 0.35 -0.75 4.63 4.34 1x69A4 ASP 39 HB2 -0.04 -0.06 -0.33 -0.04 2.71 2.24 1x69A4 ASP 39 HB3 -0.02 0.10 0.27 -0.04 2.70 3.01 1x69A4 ASP 40 H -0.04 0.04 -0.08 -0.55 8.40 7.76 1x69A4 ASP 40 HA -0.02 0.17 0.62 -0.75 4.63 4.65 1x69A4 ASP 40 HB2 -0.03 0.19 0.04 -0.04 2.71 2.88 1x69A4 ASP 40 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.65 1x69A4 ILE 41 H -0.04 0.15 0.18 -0.55 8.25 7.99 1x69A4 ILE 41 HA -0.07 0.31 1.08 -0.75 4.18 4.75 1x69A4 ILE 41 HB -0.03 -0.05 0.12 -0.04 1.89 1.89 1x69A4 ILE 41 HG12 -0.03 -0.03 -0.18 -0.04 1.49 1.21 1x69A4 ILE 41 HG13 -0.03 -0.01 -0.03 -0.04 1.21 1.10 1x69A4 ILE 41 HG23 -0.04 -0.00 -0.09 -0.04 0.93 0.76 1x69A4 ILE 41 HD13 -0.04 0.06 -0.11 -0.04 0.88 0.75 1x69A4 ILE 42 H -0.09 0.47 0.32 -0.55 8.25 8.40 1x69A4 ILE 42 HA -0.07 0.15 1.00 -0.75 4.18 4.51 1x69A4 ILE 42 HB -0.16 -0.05 -0.02 -0.04 1.89 1.63 1x69A4 ILE 42 HG12 -0.47 0.02 -0.22 -0.04 1.49 0.78 1x69A4 ILE 42 HG13 -0.19 0.04 -0.29 -0.04 1.21 0.73 1x69A4 ILE 42 HG23 -0.14 0.03 -0.33 -0.04 0.93 0.44 1x69A4 ILE 42 HD13 -0.41 -0.01 -0.36 -0.04 0.88 0.05 1x69A4 THR 43 H -0.02 0.39 0.22 -0.55 8.28 8.32 1x69A4 THR 43 HA -0.02 0.29 0.98 -0.75 4.39 4.90 1x69A4 THR 43 HB -0.01 -0.06 0.16 -0.04 4.32 4.37 1x69A4 THR 43 HG23 -0.02 -0.01 -0.22 -0.04 1.22 0.92 1x69A4 ASN 44 H -0.00 0.58 0.10 -0.55 8.53 8.66 1x69A4 ASN 44 HA 0.01 -0.04 0.12 -0.75 4.76 4.09 1x69A4 ASN 44 HB2 0.07 0.01 0.10 -0.04 2.88 3.01 1x69A4 ASN 44 HB3 0.04 0.00 0.16 -0.04 2.79 2.95 1x69A4 ASN 44 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 1x69A4 ASN 44 HD22 -0.01 0.23 0.11 -0.04 7.74 8.04 1x69A4 ILE 45 H 0.00 0.55 -0.06 -0.55 8.25 8.19 1x69A4 ILE 45 HA 0.17 0.03 0.40 -0.75 4.18 4.02 1x69A4 ILE 45 HB -0.07 -0.03 -0.16 -0.04 1.89 1.60 1x69A4 ILE 45 HG12 0.12 -0.05 -0.30 -0.04 1.49 1.22 1x69A4 ILE 45 HG13 0.01 0.07 -0.39 -0.04 1.21 0.86 1x69A4 ILE 45 HG23 -0.05 -0.03 -0.38 -0.04 0.93 0.43 1x69A4 ILE 45 HD13 0.03 -0.04 -0.44 -0.04 0.88 0.38 1x69A4 GLU 46 H 0.20 0.58 0.18 -0.55 8.60 9.02 1x69A4 GLU 46 HA -0.02 0.09 0.83 -0.75 4.29 4.43 1x69A4 GLU 46 HB2 0.21 0.17 0.16 -0.04 2.09 2.60 1x69A4 GLU 46 HB3 0.18 -0.13 0.13 -0.04 1.99 2.13 1x69A4 GLU 46 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.29 1x69A4 GLU 46 HG3 0.07 -0.00 -0.01 -0.04 2.34 2.35 1x69A4 MET 47 H -0.13 0.19 0.10 -0.55 8.47 8.09 1x69A4 MET 47 HA -0.52 0.09 0.67 -0.75 4.52 4.02 1x69A4 MET 47 HB2 -0.13 0.00 0.17 -0.04 2.15 2.15 1x69A4 MET 47 HB3 -0.13 0.03 -0.06 -0.04 2.03 1.83 1x69A4 MET 47 HG2 -1.03 0.02 -0.18 -0.04 2.63 1.40 1x69A4 MET 47 HG3 -0.36 0.01 -0.03 -0.04 2.56 2.14 1x69A4 MET 47 HE3 -0.47 0.00 -0.07 -0.04 2.10 1.52 1x69A4 ILE 48 H 0.38 0.21 0.22 -0.55 8.25 8.51 1x69A4 ILE 48 HA 0.11 0.21 0.91 -0.75 4.18 4.65 1x69A4 ILE 48 HB 0.17 -0.01 0.10 -0.04 1.89 2.10 1x69A4 ILE 48 HG12 0.10 0.05 -0.18 -0.04 1.49 1.41 1x69A4 ILE 48 HG13 0.14 -0.03 -0.33 -0.04 1.21 0.95 1x69A4 ILE 48 HG23 0.08 -0.00 -0.12 -0.04 0.93 0.84 1x69A4 ILE 48 HD13 0.12 0.01 -0.10 -0.04 0.88 0.87 1x69A4 ASP 49 H 0.31 0.49 0.34 -0.55 8.40 8.99 1x69A4 ASP 49 HA 0.13 0.20 1.02 -0.75 4.63 5.22 1x69A4 ASP 49 HB2 0.18 0.12 0.26 -0.04 2.71 3.23 1x69A4 ASP 49 HB3 0.16 -0.19 0.12 -0.04 2.70 2.75 1x69A4 ASP 50 H 0.11 0.23 0.14 -0.55 8.40 8.33 1x69A4 ASP 50 HA 0.20 0.10 0.28 -0.75 4.63 4.46 1x69A4 ASP 50 HB2 0.04 0.05 0.07 -0.04 2.71 2.83 1x69A4 ASP 50 HB3 0.09 0.04 0.11 -0.04 2.70 2.90 1x69A4 GLY 51 H -0.01 -0.14 -0.77 -0.55 8.43 6.96 1x69A4 GLY 51 HA2 -0.37 0.22 0.90 -0.51 4.01 4.26 1x69A4 GLY 51 HA3 -0.12 -0.00 0.24 -0.51 4.01 3.61 1x69A4 TRP 52 H -0.02 -0.00 0.03 -0.55 7.97 7.43 1x69A4 TRP 52 HA -0.52 0.22 1.05 -0.75 4.62 4.61 1x69A4 TRP 52 HB2 -0.14 -0.07 0.06 -0.04 3.23 3.04 1x69A4 TRP 52 HB3 -0.20 0.04 0.02 -0.04 3.23 3.05 1x69A4 TRP 52 HD1 -0.11 -0.11 -0.19 -0.04 7.22 6.76 1x69A4 TRP 52 HE1 -0.05 0.02 -0.07 -0.04 10.20 10.06 1x69A4 TRP 52 HE3 -0.12 -0.03 -0.33 -0.04 7.59 7.07 1x69A4 TRP 52 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.41 1x69A4 TRP 52 HZ3 -0.01 0.07 -0.10 -0.04 7.13 7.04 1x69A4 TRP 52 HH2 0.10 0.01 -0.01 -0.04 7.19 7.25 1x69A4 TRP 53 H -0.62 0.73 0.40 -0.55 7.97 7.94 1x69A4 TRP 53 HA -0.15 0.00 1.00 -0.75 4.62 4.71 1x69A4 TRP 53 HB2 -1.27 0.01 -0.08 -0.04 3.23 1.84 1x69A4 TRP 53 HB3 -0.14 0.07 0.09 -0.04 3.23 3.21 1x69A4 TRP 53 HD1 -0.06 -0.24 0.25 -0.04 7.22 7.13 1x69A4 TRP 53 HE1 -0.03 -0.05 -0.27 -0.04 10.20 9.82 1x69A4 TRP 53 HE3 0.17 -0.02 -0.25 -0.04 7.59 7.45 1x69A4 TRP 53 HZ2 -0.02 0.01 -0.09 -0.04 7.44 7.30 1x69A4 TRP 53 HZ3 0.05 -0.02 -0.21 -0.04 7.13 6.91 1x69A4 TRP 53 HH2 -0.01 0.01 -0.07 -0.04 7.19 7.09 1x69A4 ARG 54 H 0.25 0.53 0.26 -0.55 8.46 8.95 1x69A4 ARG 54 HA 0.25 0.47 0.97 -0.75 4.34 5.28 1x69A4 ARG 54 HB2 0.14 -0.08 0.04 -0.04 1.90 1.95 1x69A4 ARG 54 HB3 -0.42 0.02 -0.05 -0.04 1.80 1.31 1x69A4 ARG 54 HG2 -0.09 0.24 -0.43 -0.04 1.67 1.35 1x69A4 ARG 54 HG3 0.02 -0.11 -0.32 -0.04 1.67 1.22 1x69A4 ARG 54 HD2 -0.59 0.03 -0.17 -0.04 3.22 2.45 1x69A4 ARG 54 HD3 -0.13 -0.02 -0.18 -0.04 3.22 2.85 1x69A4 GLY 55 H 0.35 0.32 0.23 -0.55 8.43 8.79 1x69A4 GLY 55 HA2 0.34 0.44 0.92 -0.51 4.01 5.21 1x69A4 GLY 55 HA3 0.20 -0.03 0.16 -0.51 4.01 3.84 1x69A4 VAL 56 H 0.16 0.48 0.19 -0.55 8.24 8.51 1x69A4 VAL 56 HA 0.18 0.25 0.62 -0.75 4.13 4.43 1x69A4 VAL 56 HB 0.07 0.01 0.13 -0.04 2.12 2.29 1x69A4 VAL 56 HG13 0.07 -0.04 -0.18 -0.04 0.97 0.77 1x69A4 VAL 56 HG23 0.13 0.02 -0.05 -0.04 0.95 1.01 1x69A4 CYS 57 H 0.08 0.96 0.36 -0.55 8.50 9.35 1x69A4 CYS 57 HA 0.01 0.12 1.06 -0.75 4.58 5.01 1x69A4 CYS 57 HB2 0.02 0.01 -0.00 -0.04 2.97 2.96 1x69A4 CYS 57 HB3 -0.03 -0.01 -0.12 -0.04 2.97 2.76 1x69A4 LYS 58 H 0.02 0.22 0.19 -0.55 8.42 8.30 1x69A4 LYS 58 HA 0.02 0.03 0.34 -0.75 4.32 3.96 1x69A4 LYS 58 HB2 0.05 0.18 -0.18 -0.04 1.87 1.88 1x69A4 LYS 58 HB3 0.03 0.02 0.23 -0.04 1.79 2.03 1x69A4 LYS 58 HG2 0.03 0.00 0.11 -0.04 1.46 1.55 1x69A4 LYS 58 HG3 0.05 -0.04 -0.03 -0.04 1.46 1.40 1x69A4 LYS 58 HD2 0.06 -0.00 0.04 -0.04 1.69 1.75 1x69A4 LYS 58 HD3 0.03 0.03 0.06 -0.04 1.68 1.76 1x69A4 LYS 58 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 1x69A4 LYS 58 HE3 0.02 0.01 0.05 -0.04 2.99 3.03 1x69A4 GLY 59 H 0.04 -0.02 -0.54 -0.55 8.43 7.36 1x69A4 GLY 59 HA2 0.04 -0.03 0.18 -0.51 4.01 3.69 1x69A4 GLY 59 HA3 0.03 0.12 0.52 -0.51 4.01 4.17 1x69A4 ARG 60 H 0.07 -0.01 -0.18 -0.55 8.46 7.79 1x69A4 ARG 60 HA 0.09 0.09 0.70 -0.75 4.34 4.47 1x69A4 ARG 60 HB2 0.06 0.24 -0.01 -0.04 1.90 2.15 1x69A4 ARG 60 HB3 0.06 -0.05 -0.06 -0.04 1.80 1.72 1x69A4 ARG 60 HG2 0.05 0.02 0.14 -0.04 1.67 1.85 1x69A4 ARG 60 HG3 0.04 0.08 -0.21 -0.04 1.67 1.55 1x69A4 ARG 60 HD2 0.04 -0.01 0.00 -0.04 3.22 3.20 1x69A4 ARG 60 HD3 0.03 -0.02 0.02 -0.04 3.22 3.22 1x69A4 TYR 61 H 0.19 0.21 0.09 -0.55 8.29 8.23 1x69A4 TYR 61 HA 0.10 0.48 1.03 -0.75 4.56 5.41 1x69A4 TYR 61 HB2 0.07 -0.05 -0.14 -0.04 3.06 2.89 1x69A4 TYR 61 HB3 0.06 -0.01 0.11 -0.04 2.98 3.09 1x69A4 TYR 61 HD2 0.08 -0.04 -0.23 -0.04 7.15 6.92 1x69A4 TYR 61 HE2 0.09 0.09 -0.17 -0.04 6.85 6.81 1x69A4 GLY 62 H -0.11 0.30 0.23 -0.55 8.43 8.30 1x69A4 GLY 62 HA2 -0.18 0.09 0.64 -0.51 4.01 4.04 1x69A4 GLY 62 HA3 -0.01 0.19 0.27 -0.51 4.01 3.96 1x69A4 LEU 63 H 0.02 0.66 0.34 -0.55 8.37 8.84 1x69A4 LEU 63 HA 0.12 0.34 0.81 -0.75 4.35 4.87 1x69A4 LEU 63 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.61 1x69A4 LEU 63 HB3 0.08 -0.05 -0.03 -0.04 1.64 1.59 1x69A4 LEU 63 HG -0.02 0.02 -0.05 -0.04 1.64 1.54 1x69A4 LEU 63 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.72 1x69A4 LEU 63 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1x69A4 PHE 64 H 0.08 0.48 0.40 -0.55 8.34 8.75 1x69A4 PHE 64 HA 0.12 0.12 0.71 -0.75 4.62 4.82 1x69A4 PHE 64 HB2 0.15 0.06 -0.00 -0.04 3.15 3.32 1x69A4 PHE 64 HB3 0.18 0.04 -0.25 -0.04 3.06 2.99 1x69A4 PHE 64 HD2 0.08 0.21 -0.28 -0.04 7.28 7.24 1x69A4 PHE 64 HE2 0.23 -0.08 -0.33 -0.04 7.38 7.16 1x69A4 PHE 64 HZ 0.34 -0.01 -0.28 -0.04 7.32 7.33 1x69A4 PRO 65 HA -1.52 0.28 0.71 -0.51 4.44 3.40 1x69A4 PRO 65 HB2 -0.45 -0.15 0.13 -0.04 2.28 1.77 1x69A4 PRO 65 HB3 -1.49 0.07 0.16 -0.04 2.02 0.72 1x69A4 PRO 65 HG2 -0.48 -0.01 0.17 -0.04 2.03 1.67 1x69A4 PRO 65 HG3 -0.53 0.08 0.12 -0.04 2.03 1.66 1x69A4 PRO 65 HD2 -0.63 0.16 0.24 -0.04 3.68 3.41 1x69A4 PRO 65 HD3 -0.52 0.13 0.18 -0.04 3.65 3.40 1x69A4 ALA 66 H -0.94 0.79 0.27 -0.55 8.40 7.99 1x69A4 ALA 66 HA -0.51 0.05 0.28 -0.75 4.34 3.41 1x69A4 ALA 66 HB3 -1.87 0.02 -0.06 -0.04 1.41 -0.55 1x69A4 ASN 67 H -0.38 -0.04 -0.63 -0.55 8.53 6.94 1x69A4 ASN 67 HA -0.16 0.21 0.63 -0.75 4.76 4.68 1x69A4 ASN 67 HB2 -0.16 -0.07 0.09 -0.04 2.88 2.70 1x69A4 ASN 67 HB3 -0.19 0.03 -0.01 -0.04 2.79 2.58 1x69A4 ASN 67 HD21 -0.39 -0.05 0.09 -0.04 7.03 6.63 1x69A4 ASN 67 HD22 -0.23 0.01 0.04 -0.04 7.74 7.52 1x69A4 TYR 68 H 0.11 0.15 -0.08 -0.55 8.29 7.92 1x69A4 TYR 68 HA 0.21 0.09 0.51 -0.75 4.56 4.62 1x69A4 TYR 68 HB2 0.02 0.06 0.11 -0.04 3.06 3.21 1x69A4 TYR 68 HB3 0.29 0.06 0.17 -0.04 2.98 3.45 1x69A4 TYR 68 HD2 0.17 0.02 -0.01 -0.04 7.15 7.29 1x69A4 TYR 68 HE2 0.08 0.01 -0.00 -0.04 6.85 6.89 1x69A4 VAL 69 H 0.03 0.20 -1.11 -0.55 8.24 6.81 1x69A4 VAL 69 HA -0.00 0.07 0.70 -0.75 4.13 4.14 1x69A4 VAL 69 HB 0.01 -0.08 -0.27 -0.04 2.12 1.74 1x69A4 VAL 69 HG13 -0.20 -0.04 -0.46 -0.04 0.97 0.22 1x69A4 VAL 69 HG23 0.28 0.07 -0.29 -0.04 0.95 0.97 1x69A4 GLU 70 H 0.02 0.35 0.06 -0.55 8.60 8.49 1x69A4 GLU 70 HA 0.10 0.17 0.84 -0.75 4.29 4.65 1x69A4 GLU 70 HB2 0.01 0.03 -0.18 -0.04 2.09 1.91 1x69A4 GLU 70 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 1x69A4 GLU 70 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.24 1x69A4 GLU 70 HG3 0.04 0.10 -0.04 -0.04 2.34 2.40 1x69A4 LEU 71 H 0.15 0.17 0.12 -0.55 8.37 8.26 1x69A4 LEU 71 HA 0.05 0.08 0.66 -0.75 4.35 4.39 1x69A4 LEU 71 HB2 0.07 -0.03 0.12 -0.04 1.64 1.77 1x69A4 LEU 71 HB3 -0.00 0.12 0.03 -0.04 1.64 1.75 1x69A4 LEU 71 HG 0.34 -0.03 -0.01 -0.04 1.64 1.90 1x69A4 LEU 71 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.81 1x69A4 LEU 71 HD23 -0.13 0.04 -0.14 -0.04 0.89 0.61 1x69A4 ARG 72 H -0.00 0.32 0.29 -0.55 8.46 8.52 1x69A4 ARG 72 HA -0.00 0.13 0.60 -0.75 4.34 4.31 1x69A4 ARG 72 HB2 -0.02 0.02 -0.02 -0.04 1.90 1.84 1x69A4 ARG 72 HB3 -0.02 -0.05 0.06 -0.04 1.80 1.75 1x69A4 ARG 72 HG2 -0.01 0.05 -0.04 -0.04 1.67 1.63 1x69A4 ARG 72 HG3 -0.02 -0.05 -0.07 -0.04 1.67 1.49 1x69A4 ARG 72 HD2 -0.03 0.04 -0.08 -0.04 3.22 3.11 1x69A4 ARG 72 HD3 -0.02 -0.01 -0.07 -0.04 3.22 3.08 1x69A4 GLN 73 H -0.01 0.13 0.12 -0.55 8.47 8.16 1x69A4 GLN 73 HA -0.01 0.02 0.28 -0.75 4.36 3.89 1x69A4 GLN 73 HB2 -0.02 0.15 -0.16 -0.04 2.15 2.09 1x69A4 GLN 73 HB3 -0.01 -0.02 0.19 -0.04 2.02 2.13 1x69A4 GLN 73 HG2 -0.02 -0.06 -0.05 -0.04 2.40 2.24 1x69A4 GLN 73 HG3 -0.02 0.01 -0.05 -0.04 2.39 2.29 1x69A4 GLN 73 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1x69A4 GLN 73 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.63 1x69A4 SER 74 H -0.00 0.14 -0.21 -0.55 8.46 7.85 1x69A4 SER 74 HA -0.00 0.09 0.85 -0.75 4.49 4.67 1x69A4 SER 74 HB2 0.00 0.06 -0.22 -0.04 3.95 3.76 1x69A4 SER 74 HB3 0.01 0.13 -0.05 -0.04 3.93 3.98 1x69A4 GLY 75 H 0.00 0.11 0.03 -0.55 8.43 8.02 1x69A4 GLY 75 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 1x69A4 GLY 75 HA3 0.00 0.21 0.69 -0.51 4.01 4.41 1x69A4 PRO 76 HA -0.00 0.09 0.37 -0.51 4.44 4.39 1x69A4 PRO 76 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 1x69A4 PRO 76 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 1x69A4 PRO 76 HG2 -0.00 -0.06 0.14 -0.04 2.03 2.06 1x69A4 PRO 76 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1x69A4 PRO 76 HD2 0.00 0.13 0.21 -0.04 3.68 3.98 1x69A4 PRO 76 HD3 -0.00 0.07 0.16 -0.04 3.65 3.83 1x69A4 SER 77 H -0.00 0.06 -0.01 -0.55 8.46 7.96 1x69A4 SER 77 HA -0.00 0.08 0.52 -0.75 4.49 4.34 1x69A4 SER 77 HB2 0.00 -0.00 0.06 -0.04 3.95 3.96 1x69A4 SER 77 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 1x69A4 SER 78 H -0.00 0.10 0.13 -0.55 8.46 8.14 1x69A4 SER 78 HA -0.00 0.01 0.31 -0.75 4.49 4.05 1x69A4 SER 78 HB2 0.00 -0.07 -0.05 -0.04 3.95 3.79 1x69A4 SER 78 HB3 0.00 0.15 -0.08 -0.04 3.93 3.97 1x69A4 GLY 79 H -0.00 0.09 -0.37 -0.55 8.43 7.60 1x69A4 GLY 79 HA2 -0.00 0.21 0.69 -0.51 4.01 4.40 1x69A4 GLY 79 HA3 -0.00 0.26 0.02 -0.51 4.01 3.78