============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 4 1.040 32.255 18.600 36.420 -99.200 -91.000 TRP6 4 1.020 33.932 18.538 38.087 -99.200 -91.000 TYR 9 0.840 32.673 20.803 43.691 -99.200 -91.000 TYR 23 0.840 42.979 14.785 41.119 -99.200 -91.000 HIS 25 0.900 31.975 15.621 41.570 -99.200 -91.000 TYR 26 0.840 39.822 16.880 36.834 -99.200 -91.000 HIS 29 0.900 33.368 16.484 34.027 -99.200 -91.000 PHE 43 1.000 40.580 19.777 40.515 -99.200 -91.000 PHE 51 1.000 34.972 27.422 42.097 -99.200 -91.000 TYR 67 0.840 47.941 20.324 52.585 -99.200 -91.000 HIS 68 0.900 39.076 19.711 54.785 -99.200 -91.000 TYR 69 0.840 41.750 23.106 46.803 -99.200 -91.000 TYR 70 0.840 37.981 28.982 55.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dp7P1 THR 1 HA 0.25 -0.04 0.13 -0.75 4.39 3.98 1dp7P1 THR 1 HB 0.34 -0.01 -0.06 -0.04 4.32 4.55 1dp7P1 THR 1 HG23 0.23 0.01 -0.01 -0.04 1.22 1.41 1dp7P1 VAL 2 H 0.09 0.27 0.09 -0.55 8.24 8.14 1dp7P1 VAL 2 HA 0.01 0.09 0.40 -0.75 4.13 3.89 1dp7P1 VAL 2 HB 0.01 -0.05 0.14 -0.04 2.12 2.18 1dp7P1 VAL 2 HG13 -0.08 0.02 -0.07 -0.04 0.97 0.80 1dp7P1 VAL 2 HG23 -0.01 0.03 0.05 -0.04 0.95 0.98 1dp7P1 GLN 3 H 0.08 0.14 -0.06 -0.55 8.47 8.09 1dp7P1 GLN 3 HA 0.02 0.12 0.41 -0.75 4.36 4.15 1dp7P1 GLN 3 HB2 0.04 0.01 0.08 -0.04 2.15 2.24 1dp7P1 GLN 3 HB3 0.09 0.02 0.03 -0.04 2.02 2.11 1dp7P1 GLN 3 HG2 0.04 0.02 -0.02 -0.04 2.40 2.41 1dp7P1 GLN 3 HG3 0.04 0.01 -0.08 -0.04 2.39 2.32 1dp7P1 GLN 3 HE21 -0.00 0.05 -0.02 -0.04 6.97 6.95 1dp7P1 GLN 3 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1dp7P1 TRP 4 H 0.27 0.07 -0.38 -0.55 7.97 7.39 1dp7P1 TRP 4 HA -0.06 0.06 0.35 -0.75 4.62 4.21 1dp7P1 TRP 4 HB2 -0.23 -0.00 0.04 -0.04 3.23 2.99 1dp7P1 TRP 4 HB3 -0.14 0.10 0.05 -0.04 3.23 3.21 1dp7P1 TRP 4 HD1 -0.32 0.01 -0.01 -0.04 7.22 6.86 1dp7P1 TRP 4 HE1 -0.20 0.01 -0.04 -0.04 10.20 9.92 1dp7P1 TRP 4 HE3 0.09 0.11 -0.12 -0.04 7.59 7.63 1dp7P1 TRP 4 HZ2 -1.13 0.01 -0.19 -0.04 7.44 6.09 1dp7P1 TRP 4 HZ3 0.34 -0.02 -0.07 -0.04 7.13 7.34 1dp7P1 TRP 4 HH2 -0.01 -0.02 -0.17 -0.04 7.19 6.95 1dp7P1 LEU 5 H 0.26 0.53 -0.24 -0.55 8.37 8.37 1dp7P1 LEU 5 HA -0.19 -0.02 0.40 -0.75 4.35 3.79 1dp7P1 LEU 5 HB2 0.05 0.14 0.18 -0.04 1.64 1.97 1dp7P1 LEU 5 HB3 0.20 -0.03 -0.05 -0.04 1.64 1.72 1dp7P1 LEU 5 HG 0.61 0.04 -0.01 -0.04 1.64 2.25 1dp7P1 LEU 5 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.75 1dp7P1 LEU 5 HD23 0.34 -0.02 -0.05 -0.04 0.89 1.12 1dp7P1 LEU 6 H -0.01 0.52 -0.05 -0.55 8.37 8.29 1dp7P1 LEU 6 HA 0.16 0.14 0.45 -0.75 4.35 4.34 1dp7P1 LEU 6 HB2 -0.02 -0.00 0.14 -0.04 1.64 1.72 1dp7P1 LEU 6 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.64 1dp7P1 LEU 6 HG -0.17 0.06 0.07 -0.04 1.64 1.57 1dp7P1 LEU 6 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.73 1dp7P1 LEU 6 HD23 -0.14 0.01 0.03 -0.04 0.89 0.76 1dp7P1 ASP 7 H -0.09 0.49 -0.27 -0.55 8.40 7.98 1dp7P1 ASP 7 HA -0.07 0.05 0.51 -0.75 4.63 4.37 1dp7P1 ASP 7 HB2 -0.16 0.07 0.13 -0.04 2.71 2.71 1dp7P1 ASP 7 HB3 -0.09 -0.08 0.06 -0.04 2.70 2.54 1dp7P1 ASN 8 H -0.32 0.42 -0.21 -0.55 8.53 7.87 1dp7P1 ASN 8 HA -0.37 0.02 1.03 -0.75 4.76 4.69 1dp7P1 ASN 8 HB2 -0.95 0.19 0.14 -0.04 2.88 2.21 1dp7P1 ASN 8 HB3 -0.90 -0.12 0.07 -0.04 2.79 1.80 1dp7P1 ASN 8 HD21 -0.42 -0.07 -0.05 -0.04 7.03 6.45 1dp7P1 ASN 8 HD22 -1.22 0.51 0.08 -0.04 7.74 7.08 1dp7P1 TYR 9 H -0.04 0.67 0.17 -0.55 8.29 8.54 1dp7P1 TYR 9 HA -0.13 0.10 1.02 -0.75 4.56 4.80 1dp7P1 TYR 9 HB2 -0.13 0.04 -0.03 -0.04 3.06 2.90 1dp7P1 TYR 9 HB3 -0.38 -0.02 -0.01 -0.04 2.98 2.52 1dp7P1 TYR 9 HD2 -0.20 0.06 -0.21 -0.04 7.15 6.77 1dp7P1 TYR 9 HE2 -0.20 -0.03 -0.10 -0.04 6.85 6.48 1dp7P1 GLU 10 H -0.10 0.54 0.26 -0.55 8.60 8.75 1dp7P1 GLU 10 HA 0.05 0.09 0.66 -0.75 4.29 4.34 1dp7P1 GLU 10 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1dp7P1 GLU 10 HB3 0.02 0.08 -0.11 -0.04 1.99 1.94 1dp7P1 GLU 10 HG2 -0.05 -0.02 -0.23 -0.04 2.34 2.00 1dp7P1 GLU 10 HG3 -0.04 0.07 -0.30 -0.04 2.34 2.03 1dp7P1 THR 11 H 0.03 0.10 0.17 -0.55 8.28 8.03 1dp7P1 THR 11 HA -0.14 0.30 0.65 -0.75 4.39 4.45 1dp7P1 THR 11 HB -0.03 0.05 0.10 -0.04 4.32 4.40 1dp7P1 THR 11 HG23 0.10 0.02 0.06 -0.04 1.22 1.36 1dp7P1 ALA 12 H -0.08 0.58 0.05 -0.55 8.40 8.41 1dp7P1 ALA 12 HA -0.03 0.09 0.49 -0.75 4.34 4.13 1dp7P1 ALA 12 HB3 -0.03 0.03 -0.29 -0.04 1.41 1.08 1dp7P1 GLU 13 H -0.02 0.19 0.10 -0.55 8.60 8.33 1dp7P1 GLU 13 HA -0.08 0.13 0.90 -0.75 4.29 4.48 1dp7P1 GLU 13 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 1dp7P1 GLU 13 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 1dp7P1 GLU 13 HG2 -0.04 0.04 -0.05 -0.04 2.34 2.25 1dp7P1 GLU 13 HG3 -0.03 -0.05 -0.16 -0.04 2.34 2.05 1dp7P1 GLY 14 H -0.04 0.17 0.18 -0.55 8.43 8.20 1dp7P1 GLY 14 HA2 0.27 0.00 0.31 -0.51 4.01 4.08 1dp7P1 GLY 14 HA3 0.09 0.08 0.16 -0.51 4.01 3.83 1dp7P1 VAL 15 H 0.08 0.13 -0.29 -0.55 8.24 7.61 1dp7P1 VAL 15 HA 0.12 0.16 0.88 -0.75 4.13 4.54 1dp7P1 VAL 15 HB 0.07 0.05 0.06 -0.04 2.12 2.26 1dp7P1 VAL 15 HG13 0.05 0.03 -0.20 -0.04 0.97 0.82 1dp7P1 VAL 15 HG23 0.03 0.02 -0.35 -0.04 0.95 0.61 1dp7P1 SER 16 H 0.14 0.24 0.23 -0.55 8.46 8.53 1dp7P1 SER 16 HA 0.20 0.18 1.01 -0.75 4.49 5.12 1dp7P1 SER 16 HB2 0.30 0.05 -0.10 -0.04 3.95 4.17 1dp7P1 SER 16 HB3 0.27 -0.07 -0.16 -0.04 3.93 3.93 1dp7P1 LEU 17 H 0.20 0.53 0.29 -0.55 8.37 8.84 1dp7P1 LEU 17 HA 0.09 0.20 0.88 -0.75 4.35 4.77 1dp7P1 LEU 17 HB2 0.10 -0.03 0.02 -0.04 1.64 1.69 1dp7P1 LEU 17 HB3 0.07 0.04 -0.04 -0.04 1.64 1.67 1dp7P1 LEU 17 HG 0.11 0.14 -0.35 -0.04 1.64 1.50 1dp7P1 LEU 17 HD13 0.15 -0.03 -0.26 -0.04 0.93 0.75 1dp7P1 LEU 17 HD23 0.12 -0.00 0.04 -0.04 0.89 1.01 1dp7P1 PRO 18 HA -0.91 0.20 0.65 -0.51 4.44 3.87 1dp7P1 PRO 18 HB2 -0.12 -0.25 0.06 -0.04 2.28 1.94 1dp7P1 PRO 18 HB3 -0.26 0.10 0.12 -0.04 2.02 1.94 1dp7P1 PRO 18 HG2 -0.06 0.06 0.09 -0.04 2.03 2.08 1dp7P1 PRO 18 HG3 -0.29 0.10 0.06 -0.04 2.03 1.86 1dp7P1 PRO 18 HD2 -0.03 0.08 0.23 -0.04 3.68 3.92 1dp7P1 PRO 18 HD3 -0.02 0.22 0.17 -0.04 3.65 3.99 1dp7P1 ARG 19 H -0.18 0.69 0.33 -0.55 8.46 8.75 1dp7P1 ARG 19 HA 0.01 0.11 0.34 -0.75 4.34 4.04 1dp7P1 ARG 19 HB2 -0.12 0.00 0.08 -0.04 1.90 1.82 1dp7P1 ARG 19 HB3 -0.13 -0.01 -0.00 -0.04 1.80 1.62 1dp7P1 ARG 19 HG2 -1.36 0.02 -0.11 -0.04 1.67 0.18 1dp7P1 ARG 19 HG3 -0.38 0.02 -0.38 -0.04 1.67 0.90 1dp7P1 ARG 19 HD2 -0.34 -0.03 -0.07 -0.04 3.22 2.73 1dp7P1 ARG 19 HD3 -0.61 0.00 -0.07 -0.04 3.22 2.50 1dp7P1 SER 20 H -0.02 0.16 -0.10 -0.55 8.46 7.95 1dp7P1 SER 20 HA 0.11 0.06 0.32 -0.75 4.49 4.22 1dp7P1 SER 20 HB2 0.06 0.05 -0.00 -0.04 3.95 4.02 1dp7P1 SER 20 HB3 0.04 0.03 0.09 -0.04 3.93 4.05 1dp7P1 THR 21 H 0.03 0.17 -0.22 -0.55 8.28 7.71 1dp7P1 THR 21 HA 0.08 0.08 0.41 -0.75 4.39 4.21 1dp7P1 THR 21 HB 0.04 -0.02 0.08 -0.04 4.32 4.38 1dp7P1 THR 21 HG23 0.05 0.05 -0.01 -0.04 1.22 1.28 1dp7P1 LEU 22 H 0.11 0.34 -0.29 -0.55 8.37 7.99 1dp7P1 LEU 22 HA 0.22 0.07 0.36 -0.75 4.35 4.24 1dp7P1 LEU 22 HB2 0.06 0.02 0.01 -0.04 1.64 1.69 1dp7P1 LEU 22 HB3 0.24 0.11 0.12 -0.04 1.64 2.07 1dp7P1 LEU 22 HG 0.49 -0.02 -0.22 -0.04 1.64 1.84 1dp7P1 LEU 22 HD13 -0.43 -0.01 -0.04 -0.04 0.93 0.41 1dp7P1 LEU 22 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.81 1dp7P1 TYR 23 H 0.22 0.57 -0.05 -0.55 8.29 8.48 1dp7P1 TYR 23 HA -0.58 0.03 0.37 -0.75 4.56 3.62 1dp7P1 TYR 23 HB2 -0.05 0.01 0.08 -0.04 3.06 3.06 1dp7P1 TYR 23 HB3 -0.02 0.05 0.11 -0.04 2.98 3.08 1dp7P1 TYR 23 HD2 -0.50 0.02 -0.06 -0.04 7.15 6.56 1dp7P1 TYR 23 HE2 0.01 0.07 -0.15 -0.04 6.85 6.74 1dp7P1 ASN 24 H 0.12 0.74 -0.13 -0.55 8.53 8.71 1dp7P1 ASN 24 HA -0.09 -0.01 0.46 -0.75 4.76 4.36 1dp7P1 ASN 24 HB2 0.08 0.07 0.19 -0.04 2.88 3.18 1dp7P1 ASN 24 HB3 0.04 -0.03 0.00 -0.04 2.79 2.77 1dp7P1 ASN 24 HD21 0.06 -0.05 -0.04 -0.04 7.03 6.96 1dp7P1 ASN 24 HD22 0.05 -0.03 -0.09 -0.04 7.74 7.63 1dp7P1 HIS 25 H 0.25 0.56 -0.21 -0.55 8.41 8.46 1dp7P1 HIS 25 HA 0.14 0.01 0.51 -0.75 4.63 4.54 1dp7P1 HIS 25 HB2 0.25 0.07 0.14 -0.04 3.26 3.69 1dp7P1 HIS 25 HB3 0.44 0.14 0.15 -0.04 3.20 3.89 1dp7P1 HIS 25 HD2 0.29 -0.08 0.10 -0.04 6.97 7.24 1dp7P1 HIS 25 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67 1dp7P1 TYR 26 H 0.22 0.56 -0.07 -0.55 8.29 8.45 1dp7P1 TYR 26 HA -0.73 0.00 0.48 -0.75 4.56 3.56 1dp7P1 TYR 26 HB2 -0.09 -0.01 0.08 -0.04 3.06 3.00 1dp7P1 TYR 26 HB3 -0.64 0.13 0.19 -0.04 2.98 2.62 1dp7P1 TYR 26 HD2 -0.54 0.04 -0.05 -0.04 7.15 6.56 1dp7P1 TYR 26 HE2 0.02 0.09 -0.02 -0.04 6.85 6.89 1dp7P1 LEU 27 H -0.31 0.52 -0.22 -0.55 8.37 7.80 1dp7P1 LEU 27 HA -0.59 0.02 0.47 -0.75 4.35 3.50 1dp7P1 LEU 27 HB2 -0.24 0.14 0.16 -0.04 1.64 1.66 1dp7P1 LEU 27 HB3 -0.24 -0.04 0.04 -0.04 1.64 1.36 1dp7P1 LEU 27 HG -0.98 0.15 0.01 -0.04 1.64 0.78 1dp7P1 LEU 27 HD13 -0.16 -0.03 -0.03 -0.04 0.93 0.67 1dp7P1 LEU 27 HD23 -0.32 -0.01 -0.02 -0.04 0.89 0.50 1dp7P1 LEU 28 H -0.09 0.44 -0.18 -0.55 8.37 7.99 1dp7P1 LEU 28 HA -0.09 0.03 0.53 -0.75 4.35 4.06 1dp7P1 LEU 28 HB2 0.15 0.12 0.19 -0.04 1.64 2.06 1dp7P1 LEU 28 HB3 0.04 -0.04 0.04 -0.04 1.64 1.64 1dp7P1 LEU 28 HG 0.03 0.21 0.12 -0.04 1.64 1.95 1dp7P1 LEU 28 HD13 0.08 -0.02 0.02 -0.04 0.93 0.97 1dp7P1 LEU 28 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.82 1dp7P1 HIS 29 H -0.15 0.57 -0.08 -0.55 8.41 8.21 1dp7P1 HIS 29 HA -0.21 0.01 0.41 -0.75 4.63 4.08 1dp7P1 HIS 29 HB2 -0.64 -0.01 0.08 -0.04 3.26 2.66 1dp7P1 HIS 29 HB3 -1.15 0.12 0.18 -0.04 3.20 2.30 1dp7P1 HIS 29 HD2 -0.92 0.01 -0.11 -0.04 6.97 5.91 1dp7P1 HIS 29 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.62 1dp7P1 SER 30 H -0.59 0.59 -0.20 -0.55 8.46 7.70 1dp7P1 SER 30 HA -0.56 -0.02 0.33 -0.75 4.49 3.48 1dp7P1 SER 30 HB2 -0.53 0.05 0.19 -0.04 3.95 3.61 1dp7P1 SER 30 HB3 -0.38 0.18 -0.05 -0.04 3.93 3.64 1dp7P1 GLN 31 H -0.28 0.55 -0.09 -0.55 8.47 8.10 1dp7P1 GLN 31 HA -0.16 0.02 0.40 -0.75 4.36 3.87 1dp7P1 GLN 31 HB2 -0.13 -0.02 0.15 -0.04 2.15 2.11 1dp7P1 GLN 31 HB3 -0.13 0.07 0.22 -0.04 2.02 2.14 1dp7P1 GLN 31 HG2 -0.08 0.03 -0.32 -0.04 2.40 1.98 1dp7P1 GLN 31 HG3 -0.08 -0.04 0.04 -0.04 2.39 2.26 1dp7P1 GLN 31 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.85 1dp7P1 GLN 31 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.58 1dp7P1 GLU 32 H -0.18 0.76 -0.06 -0.55 8.60 8.58 1dp7P1 GLU 32 HA -0.08 0.00 0.48 -0.75 4.29 3.93 1dp7P1 GLU 32 HB2 -0.10 0.10 0.15 -0.04 2.09 2.20 1dp7P1 GLU 32 HB3 -0.05 -0.06 0.02 -0.04 1.99 1.85 1dp7P1 GLU 32 HG2 -0.03 -0.05 0.05 -0.04 2.34 2.27 1dp7P1 GLU 32 HG3 -0.05 0.01 0.07 -0.04 2.34 2.33 1dp7P1 GLN 33 H -0.32 0.52 -0.28 -0.55 8.47 7.83 1dp7P1 GLN 33 HA -0.13 0.11 0.74 -0.75 4.36 4.32 1dp7P1 GLN 33 HB2 -0.48 0.03 0.05 -0.04 2.15 1.71 1dp7P1 GLN 33 HB3 -0.20 -0.08 0.13 -0.04 2.02 1.82 1dp7P1 GLN 33 HG2 -0.45 0.14 0.03 -0.04 2.40 2.08 1dp7P1 GLN 33 HG3 -0.56 -0.11 -0.01 -0.04 2.39 1.67 1dp7P1 GLN 33 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 1dp7P1 GLN 33 HE22 -0.05 -0.01 0.03 -0.04 7.69 7.61 1dp7P1 LYS 34 H -0.15 0.37 -0.45 -0.55 8.42 7.63 1dp7P1 LYS 34 HA -0.10 0.03 0.32 -0.75 4.32 3.81 1dp7P1 LYS 34 HB2 -0.07 0.11 0.17 -0.04 1.87 2.04 1dp7P1 LYS 34 HB3 -0.06 -0.10 0.17 -0.04 1.79 1.76 1dp7P1 LYS 34 HG2 -0.07 0.03 -0.37 -0.04 1.46 1.01 1dp7P1 LYS 34 HG3 -0.05 -0.08 -0.05 -0.04 1.46 1.24 1dp7P1 LYS 34 HD2 -0.06 -0.07 0.04 -0.04 1.69 1.56 1dp7P1 LYS 34 HD3 -0.08 0.28 0.02 -0.04 1.68 1.86 1dp7P1 LYS 34 HE2 -0.04 -0.09 0.01 -0.04 2.99 2.83 1dp7P1 LYS 34 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.92 1dp7P1 LEU 35 H -0.19 0.73 0.01 -0.55 8.37 8.37 1dp7P1 LEU 35 HA -0.08 0.11 0.79 -0.75 4.35 4.41 1dp7P1 LEU 35 HB2 -0.26 0.01 0.01 -0.04 1.64 1.37 1dp7P1 LEU 35 HB3 -0.13 -0.03 -0.15 -0.04 1.64 1.30 1dp7P1 LEU 35 HG -0.09 -0.06 -0.06 -0.04 1.64 1.39 1dp7P1 LEU 35 HD13 -0.03 -0.00 0.04 -0.04 0.93 0.89 1dp7P1 LEU 35 HD23 -0.12 0.02 -0.23 -0.04 0.89 0.52 1dp7P1 GLU 36 H -0.04 0.11 0.07 -0.55 8.60 8.20 1dp7P1 GLU 36 HA -0.06 0.14 0.56 -0.75 4.29 4.18 1dp7P1 GLU 36 HB2 -0.01 0.03 0.03 -0.04 2.09 2.10 1dp7P1 GLU 36 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.97 1dp7P1 GLU 36 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 1dp7P1 GLU 36 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 1dp7P1 PRO 37 HA 0.05 0.01 0.46 -0.51 4.44 4.45 1dp7P1 PRO 37 HB2 0.02 0.09 -0.03 -0.04 2.28 2.32 1dp7P1 PRO 37 HB3 -0.34 0.02 0.09 -0.04 2.02 1.76 1dp7P1 PRO 37 HG2 0.00 -0.03 0.04 -0.04 2.03 2.01 1dp7P1 PRO 37 HG3 -0.09 0.02 0.06 -0.04 2.03 1.97 1dp7P1 PRO 37 HD2 -0.05 0.02 0.21 -0.04 3.68 3.82 1dp7P1 PRO 37 HD3 -0.14 0.27 0.23 -0.04 3.65 3.97 1dp7P1 VAL 38 H 0.45 0.08 0.13 -0.55 8.24 8.35 1dp7P1 VAL 38 HA 0.13 0.14 0.59 -0.75 4.13 4.24 1dp7P1 VAL 38 HB 0.12 -0.14 0.11 -0.04 2.12 2.16 1dp7P1 VAL 38 HG13 0.13 0.03 -0.01 -0.04 0.97 1.08 1dp7P1 VAL 38 HG23 0.19 0.05 -0.19 -0.04 0.95 0.96 1dp7P1 ASN 39 H 0.11 0.07 0.13 -0.55 8.53 8.28 1dp7P1 ASN 39 HA 0.21 0.27 0.55 -0.75 4.76 5.03 1dp7P1 ASN 39 HB2 0.02 -0.03 0.18 -0.04 2.88 3.01 1dp7P1 ASN 39 HB3 0.06 0.14 0.10 -0.04 2.79 3.06 1dp7P1 ASN 39 HD21 0.01 0.04 0.03 -0.04 7.03 7.06 1dp7P1 ASN 39 HD22 0.01 0.11 0.05 -0.04 7.74 7.87 1dp7P1 ALA 40 H -0.21 0.20 0.14 -0.55 8.40 7.99 1dp7P1 ALA 40 HA -0.71 0.14 0.35 -0.75 4.34 3.36 1dp7P1 ALA 40 HB3 -0.47 0.03 0.08 -0.04 1.41 1.02 1dp7P1 ALA 41 H -0.07 0.08 -0.15 -0.55 8.40 7.72 1dp7P1 ALA 41 HA -0.03 0.13 0.37 -0.75 4.34 4.05 1dp7P1 ALA 41 HB3 -0.03 0.02 0.04 -0.04 1.41 1.41 1dp7P1 SER 42 H 0.02 0.03 -0.20 -0.55 8.46 7.76 1dp7P1 SER 42 HA 0.01 0.09 0.42 -0.75 4.49 4.25 1dp7P1 SER 42 HB2 0.08 0.02 0.07 -0.04 3.95 4.08 1dp7P1 SER 42 HB3 0.05 0.07 0.01 -0.04 3.93 4.02 1dp7P1 PHE 43 H 0.13 0.52 -0.34 -0.55 8.34 8.10 1dp7P1 PHE 43 HA -0.12 0.03 0.38 -0.75 4.62 4.16 1dp7P1 PHE 43 HB2 -0.00 0.07 -0.05 -0.04 3.15 3.13 1dp7P1 PHE 43 HB3 -0.06 0.07 0.06 -0.04 3.06 3.08 1dp7P1 PHE 43 HD2 -0.35 0.01 -0.10 -0.04 7.28 6.80 1dp7P1 PHE 43 HE2 0.03 0.01 -0.10 -0.04 7.38 7.27 1dp7P1 PHE 43 HZ 0.17 0.04 -0.11 -0.04 7.32 7.38 1dp7P1 GLY 44 H 0.06 0.43 -0.24 -0.55 8.43 8.13 1dp7P1 GLY 44 HA2 -0.05 0.00 0.45 -0.51 4.01 3.91 1dp7P1 GLY 44 HA3 0.05 0.05 0.29 -0.51 4.01 3.88 1dp7P1 LYS 45 H -0.05 0.35 -0.27 -0.55 8.42 7.89 1dp7P1 LYS 45 HA -0.06 0.04 0.41 -0.75 4.32 3.95 1dp7P1 LYS 45 HB2 -0.04 0.12 0.16 -0.04 1.87 2.07 1dp7P1 LYS 45 HB3 -0.04 -0.02 0.02 -0.04 1.79 1.71 1dp7P1 LYS 45 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.38 1dp7P1 LYS 45 HG3 -0.02 0.15 0.05 -0.04 1.46 1.59 1dp7P1 LYS 45 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 1dp7P1 LYS 45 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 1dp7P1 LYS 45 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 1dp7P1 LYS 45 HE3 -0.01 -0.05 -0.09 -0.04 2.99 2.80 1dp7P1 LEU 46 H -0.15 0.46 -0.16 -0.55 8.37 7.97 1dp7P1 LEU 46 HA -0.12 0.03 0.30 -0.75 4.35 3.81 1dp7P1 LEU 46 HB2 -0.09 -0.02 0.07 -0.04 1.64 1.56 1dp7P1 LEU 46 HB3 -0.32 0.09 0.19 -0.04 1.64 1.56 1dp7P1 LEU 46 HG -0.19 0.00 -0.29 -0.04 1.64 1.13 1dp7P1 LEU 46 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1dp7P1 LEU 46 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1dp7P1 ILE 47 H -0.48 0.62 -0.09 -0.55 8.25 7.75 1dp7P1 ILE 47 HA -0.26 0.02 0.23 -0.75 4.18 3.42 1dp7P1 ILE 47 HB -0.87 0.03 0.07 -0.04 1.89 1.08 1dp7P1 ILE 47 HG12 0.01 0.00 -0.02 -0.04 1.49 1.43 1dp7P1 ILE 47 HG13 0.04 -0.01 0.02 -0.04 1.21 1.21 1dp7P1 ILE 47 HG23 -0.63 0.02 -0.03 -0.04 0.93 0.26 1dp7P1 ILE 47 HD13 -0.29 -0.01 -0.08 -0.04 0.88 0.46 1dp7P1 ARG 48 H -0.20 0.46 -0.30 -0.55 8.46 7.87 1dp7P1 ARG 48 HA -0.09 0.17 0.58 -0.75 4.34 4.24 1dp7P1 ARG 48 HB2 -0.08 0.10 0.09 -0.04 1.90 1.97 1dp7P1 ARG 48 HB3 -0.05 -0.07 0.10 -0.04 1.80 1.75 1dp7P1 ARG 48 HG2 -0.06 -0.03 0.03 -0.04 1.67 1.57 1dp7P1 ARG 48 HG3 -0.16 -0.00 0.04 -0.04 1.67 1.51 1dp7P1 ARG 48 HD2 -0.03 0.04 -0.07 -0.04 3.22 3.13 1dp7P1 ARG 48 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1dp7P1 SER 49 H -0.14 0.41 -0.43 -0.55 8.46 7.75 1dp7P1 SER 49 HA -0.08 0.06 0.56 -0.75 4.49 4.27 1dp7P1 SER 49 HB2 -0.07 -0.09 0.10 -0.04 3.95 3.85 1dp7P1 SER 49 HB3 -0.08 0.03 0.08 -0.04 3.93 3.92 1dp7P1 VAL 50 H -0.21 0.22 -0.40 -0.55 8.24 7.30 1dp7P1 VAL 50 HA -0.27 0.12 0.82 -0.75 4.13 4.04 1dp7P1 VAL 50 HB -0.54 0.06 0.11 -0.04 2.12 1.70 1dp7P1 VAL 50 HG13 -1.01 -0.02 -0.12 -0.04 0.97 -0.23 1dp7P1 VAL 50 HG23 -0.20 0.02 -0.07 -0.04 0.95 0.66 1dp7P1 PHE 51 H -0.15 0.64 0.15 -0.55 8.34 8.43 1dp7P1 PHE 51 HA -0.06 0.09 0.89 -0.75 4.62 4.78 1dp7P1 PHE 51 HB2 -0.15 0.02 0.12 -0.04 3.15 3.10 1dp7P1 PHE 51 HB3 -0.08 0.02 -0.04 -0.04 3.06 2.92 1dp7P1 PHE 51 HD2 -0.12 0.01 -0.01 -0.04 7.28 7.13 1dp7P1 PHE 51 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.21 1dp7P1 PHE 51 HZ 0.01 0.22 -0.38 -0.04 7.32 7.13 1dp7P1 MET 52 H 0.05 0.15 0.08 -0.55 8.47 8.20 1dp7P1 MET 52 HA -0.00 0.12 0.53 -0.75 4.52 4.42 1dp7P1 MET 52 HB2 0.00 0.00 0.13 -0.04 2.15 2.24 1dp7P1 MET 52 HB3 0.00 -0.01 -0.05 -0.04 2.03 1.93 1dp7P1 MET 52 HG2 -0.02 -0.02 0.00 -0.04 2.63 2.55 1dp7P1 MET 52 HG3 -0.01 -0.04 0.03 -0.04 2.56 2.50 1dp7P1 MET 52 HE3 -0.06 0.03 -0.08 -0.04 2.10 1.94 1dp7P1 GLY 53 H 0.00 0.14 0.19 -0.55 8.43 8.22 1dp7P1 GLY 53 HA2 0.00 -0.02 0.33 -0.51 4.01 3.82 1dp7P1 GLY 53 HA3 -0.01 0.08 0.45 -0.51 4.01 4.02 1dp7P1 LEU 54 H 0.01 0.14 -0.16 -0.55 8.37 7.80 1dp7P1 LEU 54 HA -0.01 0.19 0.49 -0.75 4.35 4.27 1dp7P1 LEU 54 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.60 1dp7P1 LEU 54 HB3 0.08 -0.04 -0.03 -0.04 1.64 1.62 1dp7P1 LEU 54 HG 0.00 0.15 -0.15 -0.04 1.64 1.60 1dp7P1 LEU 54 HD13 -0.26 -0.04 -0.12 -0.04 0.93 0.47 1dp7P1 LEU 54 HD23 -0.08 -0.01 -0.30 -0.04 0.89 0.47 1dp7P1 ARG 55 H 0.08 0.58 0.39 -0.55 8.46 8.96 1dp7P1 ARG 55 HA 0.12 0.16 0.90 -0.75 4.34 4.76 1dp7P1 ARG 55 HB2 0.29 -0.02 0.11 -0.04 1.90 2.25 1dp7P1 ARG 55 HB3 0.23 -0.02 0.10 -0.04 1.80 2.07 1dp7P1 ARG 55 HG2 0.09 -0.03 0.00 -0.04 1.67 1.68 1dp7P1 ARG 55 HG3 0.04 0.23 -0.21 -0.04 1.67 1.68 1dp7P1 ARG 55 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 1dp7P1 ARG 55 HD3 0.19 -0.05 0.01 -0.04 3.22 3.32 1dp7P1 THR 56 H 0.14 0.18 0.20 -0.55 8.28 8.24 1dp7P1 THR 56 HA 0.17 0.31 1.09 -0.75 4.39 5.22 1dp7P1 THR 56 HB 0.12 -0.02 0.17 -0.04 4.32 4.55 1dp7P1 THR 56 HG23 0.26 -0.02 -0.11 -0.04 1.22 1.31 1dp7P1 ARG 57 H 0.12 0.50 0.34 -0.55 8.46 8.87 1dp7P1 ARG 57 HA -0.02 0.22 0.68 -0.75 4.34 4.46 1dp7P1 ARG 57 HB2 -0.08 -0.05 -0.08 -0.04 1.90 1.64 1dp7P1 ARG 57 HB3 -0.15 -0.00 0.01 -0.04 1.80 1.62 1dp7P1 ARG 57 HG2 -0.11 0.13 -0.08 -0.04 1.67 1.57 1dp7P1 ARG 57 HG3 -0.02 -0.05 -0.36 -0.04 1.67 1.20 1dp7P1 ARG 57 HD2 -0.99 0.01 -0.11 -0.04 3.22 2.08 1dp7P1 ARG 57 HD3 -0.37 -0.03 -0.13 -0.04 3.22 2.65 1dp7P1 ARG 58 H -0.13 0.28 0.03 -0.55 8.46 8.09 1dp7P1 ARG 58 HA -0.17 0.29 0.69 -0.75 4.34 4.40 1dp7P1 ARG 58 HB2 -0.21 0.01 0.07 -0.04 1.90 1.73 1dp7P1 ARG 58 HB3 -0.29 -0.01 -0.20 -0.04 1.80 1.26 1dp7P1 ARG 58 HG2 -1.25 -0.02 -0.19 -0.04 1.67 0.17 1dp7P1 ARG 58 HG3 -0.39 -0.07 -0.54 -0.04 1.67 0.63 1dp7P1 ARG 58 HD2 -0.46 0.01 -0.11 -0.04 3.22 2.61 1dp7P1 ARG 58 HD3 -0.24 0.01 -0.09 -0.04 3.22 2.86 1dp7P1 LEU 59 H -0.09 0.54 0.19 -0.55 8.37 8.46 1dp7P1 LEU 59 HA -0.15 0.16 0.83 -0.75 4.35 4.44 1dp7P1 LEU 59 HB2 -0.52 0.02 0.02 -0.04 1.64 1.13 1dp7P1 LEU 59 HB3 -0.24 0.01 -0.01 -0.04 1.64 1.36 1dp7P1 LEU 59 HG -0.43 -0.10 -0.25 -0.04 1.64 0.82 1dp7P1 LEU 59 HD13 -0.64 0.01 -0.11 -0.04 0.93 0.16 1dp7P1 LEU 59 HD23 -0.21 0.04 -0.15 -0.04 0.89 0.53 1dp7P1 GLY 60 H -0.08 0.17 0.15 -0.55 8.43 8.13 1dp7P1 GLY 60 HA2 -0.02 0.01 0.32 -0.51 4.01 3.80 1dp7P1 GLY 60 HA3 -0.02 0.32 0.58 -0.51 4.01 4.38 1dp7P1 THR 61 H -0.02 0.14 0.05 -0.55 8.28 7.91 1dp7P1 THR 61 HA -0.03 0.10 0.43 -0.75 4.39 4.14 1dp7P1 THR 61 HB -0.01 0.01 0.12 -0.04 4.32 4.39 1dp7P1 THR 61 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 1dp7P1 ARG 62 H -0.02 0.12 0.14 -0.55 8.46 8.15 1dp7P1 ARG 62 HA -0.03 0.01 0.41 -0.75 4.34 3.98 1dp7P1 ARG 62 HB2 -0.01 0.01 0.13 -0.04 1.90 1.98 1dp7P1 ARG 62 HB3 -0.02 0.04 0.01 -0.04 1.80 1.79 1dp7P1 ARG 62 HG2 -0.02 0.02 0.08 -0.04 1.67 1.71 1dp7P1 ARG 62 HG3 -0.02 -0.01 0.12 -0.04 1.67 1.71 1dp7P1 ARG 62 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 1dp7P1 ARG 62 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1dp7P1 GLY 63 H -0.02 0.11 0.17 -0.55 8.43 8.15 1dp7P1 GLY 63 HA2 -0.01 0.01 0.36 -0.51 4.01 3.85 1dp7P1 GLY 63 HA3 -0.01 0.13 0.55 -0.51 4.01 4.17 1dp7P1 ASN 64 H -0.02 0.49 -0.37 -0.55 8.53 8.09 1dp7P1 ASN 64 HA -0.00 0.21 0.85 -0.75 4.76 5.06 1dp7P1 ASN 64 HB2 -0.01 -0.06 -0.07 -0.04 2.88 2.70 1dp7P1 ASN 64 HB3 0.00 -0.04 0.11 -0.04 2.79 2.82 1dp7P1 ASN 64 HD21 -0.00 -0.00 -0.11 -0.04 7.03 6.88 1dp7P1 ASN 64 HD22 -0.01 -0.14 -0.18 -0.04 7.74 7.37 1dp7P1 SER 65 H -0.04 -0.04 -0.13 -0.55 8.46 7.70 1dp7P1 SER 65 HA -0.05 0.12 0.02 -0.75 4.49 3.82 1dp7P1 SER 65 HB2 -0.10 -0.04 -0.10 -0.04 3.95 3.67 1dp7P1 SER 65 HB3 -0.13 -0.02 -0.31 -0.04 3.93 3.43 1dp7P1 LYS 66 H -0.02 0.55 0.24 -0.55 8.42 8.64 1dp7P1 LYS 66 HA -0.00 0.12 0.90 -0.75 4.32 4.59 1dp7P1 LYS 66 HB2 0.10 0.02 0.12 -0.04 1.87 2.07 1dp7P1 LYS 66 HB3 0.05 -0.09 0.10 -0.04 1.79 1.81 1dp7P1 LYS 66 HG2 0.02 0.25 -0.39 -0.04 1.46 1.30 1dp7P1 LYS 66 HG3 0.04 -0.06 -0.02 -0.04 1.46 1.38 1dp7P1 LYS 66 HD2 0.03 0.16 0.00 -0.04 1.69 1.84 1dp7P1 LYS 66 HD3 0.02 0.01 -0.09 -0.04 1.68 1.59 1dp7P1 LYS 66 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 1dp7P1 LYS 66 HE3 0.05 -0.09 0.09 -0.04 2.99 3.00 1dp7P1 TYR 67 H 0.19 0.11 0.19 -0.55 8.29 8.23 1dp7P1 TYR 67 HA 0.03 0.27 0.79 -0.75 4.56 4.90 1dp7P1 TYR 67 HB2 -0.09 -0.10 0.19 -0.04 3.06 3.03 1dp7P1 TYR 67 HB3 -0.14 0.06 0.04 -0.04 2.98 2.90 1dp7P1 TYR 67 HD2 -0.03 0.02 0.05 -0.04 7.15 7.15 1dp7P1 TYR 67 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 1dp7P1 HIS 68 H 0.19 0.77 0.49 -0.55 8.41 9.31 1dp7P1 HIS 68 HA -0.03 0.03 1.00 -0.75 4.63 4.87 1dp7P1 HIS 68 HB2 0.01 -0.06 -0.05 -0.04 3.26 3.13 1dp7P1 HIS 68 HB3 0.06 0.06 -0.22 -0.04 3.20 3.06 1dp7P1 HIS 68 HD2 -0.02 0.28 -0.37 -0.04 6.97 6.81 1dp7P1 HIS 68 HE1 0.02 0.04 -0.11 -0.04 7.75 7.65 1dp7P1 TYR 69 H 0.09 0.55 0.25 -0.55 8.29 8.64 1dp7P1 TYR 69 HA 0.11 0.25 0.80 -0.75 4.56 4.96 1dp7P1 TYR 69 HB2 0.02 -0.02 0.14 -0.04 3.06 3.16 1dp7P1 TYR 69 HB3 0.01 0.06 -0.03 -0.04 2.98 2.98 1dp7P1 TYR 69 HD2 0.04 0.06 -0.04 -0.04 7.15 7.17 1dp7P1 TYR 69 HE2 0.08 0.00 -0.05 -0.04 6.85 6.84 1dp7P1 TYR 70 H 0.30 0.81 0.25 -0.55 8.29 9.09 1dp7P1 TYR 70 HA 0.09 0.06 0.82 -0.75 4.56 4.78 1dp7P1 TYR 70 HB2 0.06 -0.06 -0.15 -0.04 3.06 2.87 1dp7P1 TYR 70 HB3 0.07 -0.02 -0.03 -0.04 2.98 2.95 1dp7P1 TYR 70 HD2 0.03 0.02 -0.14 -0.04 7.15 7.02 1dp7P1 TYR 70 HE2 0.01 -0.04 -0.11 -0.04 6.85 6.68 1dp7P1 GLY 71 H 0.03 0.71 0.43 -0.55 8.43 9.06 1dp7P1 GLY 71 HA2 -0.25 0.13 0.47 -0.51 4.01 3.86 1dp7P1 GLY 71 HA3 -0.25 0.14 0.93 -0.51 4.01 4.33 1dp7P1 LEU 72 H 0.01 0.27 0.13 -0.55 8.37 8.23 1dp7P1 LEU 72 HA -0.15 0.27 0.81 -0.75 4.35 4.52 1dp7P1 LEU 72 HB2 -0.13 -0.01 -0.36 -0.04 1.64 1.10 1dp7P1 LEU 72 HB3 -0.01 -0.06 -0.14 -0.04 1.64 1.39 1dp7P1 LEU 72 HG -0.15 0.04 -0.16 -0.04 1.64 1.33 1dp7P1 LEU 72 HD13 -0.88 0.06 -0.28 -0.04 0.93 -0.21 1dp7P1 LEU 72 HD23 -0.33 -0.02 -0.15 -0.04 0.89 0.35 1dp7P1 ARG 73 H -0.07 0.63 0.22 -0.55 8.46 8.70 1dp7P1 ARG 73 HA 0.07 0.07 0.48 -0.75 4.34 4.20 1dp7P1 ARG 73 HB2 0.02 -0.03 0.08 -0.04 1.90 1.93 1dp7P1 ARG 73 HB3 0.01 -0.04 -0.26 -0.04 1.80 1.47 1dp7P1 ARG 73 HG2 -0.03 0.04 -0.22 -0.04 1.67 1.42 1dp7P1 ARG 73 HG3 -0.02 0.30 -0.48 -0.04 1.67 1.42 1dp7P1 ARG 73 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.13 1dp7P1 ARG 73 HD3 -0.00 -0.10 -0.14 -0.04 3.22 2.93 1dp7P1 ILE 74 H 0.05 0.09 0.10 -0.55 8.25 7.94 1dp7P1 ILE 74 HA -0.32 0.16 0.60 -0.75 4.18 3.87 1dp7P1 ILE 74 HB -0.04 -0.00 0.08 -0.04 1.89 1.89 1dp7P1 ILE 74 HG12 -0.02 0.03 0.04 -0.04 1.49 1.50 1dp7P1 ILE 74 HG13 0.13 -0.09 0.05 -0.04 1.21 1.26 1dp7P1 ILE 74 HG23 -0.18 0.04 -0.17 -0.04 0.93 0.58 1dp7P1 ILE 74 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 1dp7P1 LYS 75 H -0.31 0.67 0.12 -0.55 8.42 8.35 1dp7P1 LYS 75 HA -0.07 0.10 0.49 -0.75 4.32 4.07 1dp7P1 LYS 75 HB2 -0.09 0.01 -0.39 -0.04 1.87 1.36 1dp7P1 LYS 75 HB3 -0.16 -0.06 -0.25 -0.04 1.79 1.28 1dp7P1 LYS 75 HG2 -0.06 -0.03 -0.33 -0.04 1.46 0.99 1dp7P1 LYS 75 HG3 -0.04 -0.05 -0.10 -0.04 1.46 1.22 1dp7P1 LYS 75 HD2 -0.07 0.14 -0.11 -0.04 1.69 1.61 1dp7P1 LYS 75 HD3 -0.04 -0.11 -0.06 -0.04 1.68 1.43 1dp7P1 LYS 75 HE2 -0.00 -0.14 -0.06 -0.04 2.99 2.75 1dp7P1 LYS 75 HE3 -0.00 0.24 -0.07 -0.04 2.99 3.11 1dp7P1 ALA 76 H -0.20 0.16 0.03 -0.55 8.40 7.85 1dp7P1 ALA 76 HA -0.07 0.18 0.54 -0.75 4.34 4.23 1dp7P1 ALA 76 HB3 -0.08 0.04 0.06 -0.04 1.41 1.38