============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 34 0.840 103.908 20.951 16.131 -99.200 -91.000 TRP 37 1.040 116.739 18.844 16.168 -99.200 -91.000 TRP6 37 1.020 118.167 16.966 16.417 -99.200 -91.000 HIS 44 0.900 124.020 16.923 35.260 -99.200 -91.000 PHE 46 1.000 119.293 18.593 29.387 -99.200 -91.000 HIS 55 0.900 109.431 27.643 13.097 -99.200 -91.000 PHE 64 1.000 124.187 24.974 17.105 -99.200 -91.000 TYR 88 0.840 124.624 19.381 19.852 -99.200 -91.000 PHE 89 1.000 119.669 13.885 25.173 -99.200 -91.000 TRP 93 1.040 102.406 17.017 19.203 -99.200 -91.000 TRP6 93 1.020 101.736 17.160 21.467 -99.200 -91.000 TYR 94 0.840 106.162 10.008 17.620 -99.200 -91.000 HIS 97 0.900 102.699 9.876 23.243 -99.200 -91.000 TRP 98 1.040 106.431 17.258 23.743 -99.200 -91.000 TRP6 98 1.020 107.227 18.119 21.692 -99.200 -91.000 PHE 100 1.000 112.885 14.686 25.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dl7L1 GLN 1 HA 0.00 -0.06 0.19 -0.75 4.36 3.74 1dl7L1 GLN 1 HB2 -0.00 0.00 0.03 -0.04 2.15 2.14 1dl7L1 GLN 1 HB3 0.01 0.01 0.04 -0.04 2.02 2.03 1dl7L1 GLN 1 HG2 0.04 -0.01 -0.67 -0.04 2.40 1.71 1dl7L1 GLN 1 HG3 0.02 0.01 -0.11 -0.04 2.39 2.26 1dl7L1 GLN 1 HE21 0.02 0.03 -0.03 -0.04 6.97 6.94 1dl7L1 GLN 1 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1dl7L1 ALA 2 H 0.05 0.16 0.03 -0.55 8.40 8.10 1dl7L1 ALA 2 HA 0.12 0.11 0.86 -0.75 4.34 4.67 1dl7L1 ALA 2 HB3 0.41 0.01 -0.04 -0.04 1.41 1.75 1dl7L1 VAL 3 H 0.08 0.17 0.09 -0.55 8.24 8.02 1dl7L1 VAL 3 HA 0.05 0.13 0.69 -0.75 4.13 4.25 1dl7L1 VAL 3 HB 0.06 0.02 -0.04 -0.04 2.12 2.12 1dl7L1 VAL 3 HG13 0.04 0.02 0.00 -0.04 0.97 1.00 1dl7L1 VAL 3 HG23 0.05 -0.00 0.02 -0.04 0.95 0.98 1dl7L1 VAL 4 H 0.05 0.22 0.18 -0.55 8.24 8.15 1dl7L1 VAL 4 HA 0.08 0.28 0.88 -0.75 4.13 4.61 1dl7L1 VAL 4 HB 0.05 -0.04 -0.12 -0.04 2.12 1.97 1dl7L1 VAL 4 HG13 0.02 0.03 -0.11 -0.04 0.97 0.86 1dl7L1 VAL 4 HG23 -0.04 0.03 -0.22 -0.04 0.95 0.68 1dl7L1 THR 5 H 0.07 0.46 0.24 -0.55 8.28 8.51 1dl7L1 THR 5 HA 0.08 0.17 1.28 -0.75 4.39 5.16 1dl7L1 THR 5 HB 0.06 -0.01 -0.00 -0.04 4.32 4.33 1dl7L1 THR 5 HG23 0.06 0.00 -0.03 -0.04 1.22 1.21 1dl7L1 GLN 6 H 0.08 0.28 0.24 -0.55 8.47 8.52 1dl7L1 GLN 6 HA 0.13 0.30 0.81 -0.75 4.36 4.84 1dl7L1 GLN 6 HB2 0.09 -0.04 -0.10 -0.04 2.15 2.06 1dl7L1 GLN 6 HB3 0.12 0.16 -0.15 -0.04 2.02 2.11 1dl7L1 GLN 6 HG2 0.14 0.10 -0.18 -0.04 2.40 2.43 1dl7L1 GLN 6 HG3 0.09 -0.13 -0.24 -0.04 2.39 2.07 1dl7L1 GLN 6 HE21 0.27 0.26 -0.04 -0.04 6.97 7.41 1dl7L1 GLN 6 HE22 0.28 -0.00 -0.11 -0.04 7.69 7.82 1dl7L1 GLU 7 H 0.10 0.06 0.11 -0.55 8.60 8.33 1dl7L1 GLU 7 HA 0.05 0.07 0.56 -0.75 4.29 4.22 1dl7L1 GLU 7 HB2 0.05 -0.02 -0.01 -0.04 2.09 2.07 1dl7L1 GLU 7 HB3 0.04 0.06 0.05 -0.04 1.99 2.10 1dl7L1 GLU 7 HG2 0.03 0.05 0.04 -0.04 2.34 2.43 1dl7L1 GLU 7 HG3 0.05 0.03 0.01 -0.04 2.34 2.39 1dl7L1 SER 8 H 0.04 0.09 0.22 -0.55 8.46 8.27 1dl7L1 SER 8 HA 0.03 0.19 0.46 -0.75 4.49 4.42 1dl7L1 SER 8 HB2 0.02 -0.05 0.21 -0.04 3.95 4.09 1dl7L1 SER 8 HB3 0.03 0.03 0.15 -0.04 3.93 4.10 1dl7L1 ALA 9 H 0.02 0.17 0.14 -0.55 8.40 8.19 1dl7L1 ALA 9 HA 0.03 0.18 0.89 -0.75 4.34 4.68 1dl7L1 ALA 9 HB3 0.02 -0.00 0.03 -0.04 1.41 1.41 1dl7L1 LEU 10 H 0.02 0.72 0.38 -0.55 8.37 8.94 1dl7L1 LEU 10 HA 0.01 0.10 0.75 -0.75 4.35 4.46 1dl7L1 LEU 10 HB2 0.00 -0.02 -0.04 -0.04 1.64 1.54 1dl7L1 LEU 10 HB3 -0.01 0.05 -0.05 -0.04 1.64 1.59 1dl7L1 LEU 10 HG 0.02 0.00 -0.39 -0.04 1.64 1.23 1dl7L1 LEU 10 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1dl7L1 LEU 10 HD23 0.00 0.01 0.07 -0.04 0.89 0.93 1dl7L1 THR 11 H 0.00 0.19 0.19 -0.55 8.28 8.10 1dl7L1 THR 11 HA 0.00 0.21 1.02 -0.75 4.39 4.87 1dl7L1 THR 11 HB -0.00 0.00 0.09 -0.04 4.32 4.37 1dl7L1 THR 11 HG23 0.00 0.03 0.08 -0.04 1.22 1.29 1dl7L1 THR 12 H -0.00 0.47 0.28 -0.55 8.28 8.48 1dl7L1 THR 12 HA -0.02 0.18 0.72 -0.75 4.39 4.52 1dl7L1 THR 12 HB -0.03 0.04 -0.30 -0.04 4.32 3.99 1dl7L1 THR 12 HG23 -0.02 0.01 -0.30 -0.04 1.22 0.87 1dl7L1 SER 13 H -0.02 0.28 0.15 -0.55 8.46 8.32 1dl7L1 SER 13 HA -0.01 -0.00 0.60 -0.75 4.49 4.32 1dl7L1 SER 13 HB2 -0.01 0.09 0.07 -0.04 3.95 4.05 1dl7L1 SER 13 HB3 -0.01 0.05 -0.05 -0.04 3.93 3.88 1dl7L1 PRO 14 HA -0.02 0.31 0.37 -0.51 4.44 4.59 1dl7L1 PRO 14 HB2 -0.01 0.05 0.04 -0.04 2.28 2.31 1dl7L1 PRO 14 HB3 -0.01 0.03 0.13 -0.04 2.02 2.12 1dl7L1 PRO 14 HG2 -0.01 0.10 0.05 -0.04 2.03 2.13 1dl7L1 PRO 14 HG3 -0.01 -0.03 -0.02 -0.04 2.03 1.93 1dl7L1 PRO 14 HD2 -0.01 0.17 0.15 -0.04 3.68 3.94 1dl7L1 PRO 14 HD3 -0.01 -0.01 0.10 -0.04 3.65 3.70 1dl7L1 GLY 15 H -0.04 0.59 0.16 -0.55 8.43 8.60 1dl7L1 GLY 15 HA2 -0.04 0.02 0.38 -0.51 4.01 3.86 1dl7L1 GLY 15 HA3 -0.03 0.11 0.53 -0.51 4.01 4.11 1dl7L1 GLU 16 H -0.04 0.43 -0.47 -0.55 8.60 7.98 1dl7L1 GLU 16 HA -0.04 0.13 0.49 -0.75 4.29 4.12 1dl7L1 GLU 16 HB2 -0.04 -0.00 0.12 -0.04 2.09 2.12 1dl7L1 GLU 16 HB3 -0.04 0.01 0.05 -0.04 1.99 1.97 1dl7L1 GLU 16 HG2 -0.03 0.16 -0.05 -0.04 2.34 2.38 1dl7L1 GLU 16 HG3 -0.02 -0.11 0.05 -0.04 2.34 2.21 1dl7L1 THR 17 H -0.05 0.19 0.19 -0.55 8.28 8.06 1dl7L1 THR 17 HA -0.09 0.18 1.22 -0.75 4.39 4.94 1dl7L1 THR 17 HB -0.05 -0.04 0.17 -0.04 4.32 4.36 1dl7L1 THR 17 HG23 -0.08 0.01 -0.16 -0.04 1.22 0.96 1dl7L1 VAL 18 H -0.13 0.69 0.37 -0.55 8.24 8.63 1dl7L1 VAL 18 HA -0.08 0.24 1.14 -0.75 4.13 4.68 1dl7L1 VAL 18 HB -0.07 0.02 -0.12 -0.04 2.12 1.91 1dl7L1 VAL 18 HG13 -0.13 -0.02 -0.07 -0.04 0.97 0.71 1dl7L1 VAL 18 HG23 -0.11 -0.02 -0.23 -0.04 0.95 0.55 1dl7L1 THR 19 H -0.08 0.17 0.11 -0.55 8.28 7.94 1dl7L1 THR 19 HA -0.15 0.32 1.15 -0.75 4.39 4.96 1dl7L1 THR 19 HB -0.05 -0.05 0.07 -0.04 4.32 4.25 1dl7L1 THR 19 HG23 -0.04 -0.00 -0.27 -0.04 1.22 0.86 1dl7L1 LEU 20 H -0.25 1.06 0.40 -0.55 8.37 9.03 1dl7L1 LEU 20 HA -0.02 0.07 0.70 -0.75 4.35 4.35 1dl7L1 LEU 20 HB2 -0.44 -0.08 0.09 -0.04 1.64 1.17 1dl7L1 LEU 20 HB3 0.05 -0.03 0.04 -0.04 1.64 1.66 1dl7L1 LEU 20 HG -0.36 -0.01 -0.07 -0.04 1.64 1.15 1dl7L1 LEU 20 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 1dl7L1 LEU 20 HD23 -0.33 -0.01 -0.21 -0.04 0.89 0.29 1dl7L1 THR 21 H 0.13 0.08 0.15 -0.55 8.28 8.09 1dl7L1 THR 21 HA 0.26 0.17 1.16 -0.75 4.39 5.22 1dl7L1 THR 21 HB 0.11 0.16 -0.01 -0.04 4.32 4.54 1dl7L1 THR 21 HG23 0.04 0.02 -0.37 -0.04 1.22 0.87 1dl7L1 CYS 22 H 0.51 0.19 0.02 -0.55 8.50 8.68 1dl7L1 CYS 22 HA 0.14 0.24 0.70 -0.75 4.58 4.91 1dl7L1 CYS 22 HB2 -0.05 -0.05 0.00 -0.04 2.97 2.84 1dl7L1 CYS 22 HB3 0.15 -0.07 0.12 -0.04 2.97 3.13 1dl7L1 ARG 23 H 0.10 0.52 0.43 -0.55 8.46 8.95 1dl7L1 ARG 23 HA 0.10 0.16 1.14 -0.75 4.34 4.99 1dl7L1 ARG 23 HB2 0.07 0.02 0.21 -0.04 1.90 2.16 1dl7L1 ARG 23 HB3 0.08 0.02 -0.06 -0.04 1.80 1.81 1dl7L1 ARG 23 HG2 0.07 -0.09 0.03 -0.04 1.67 1.65 1dl7L1 ARG 23 HG3 0.06 0.10 -0.06 -0.04 1.67 1.73 1dl7L1 ARG 23 HD2 0.05 -0.00 -0.04 -0.04 3.22 3.19 1dl7L1 ARG 23 HD3 0.06 -0.00 -0.05 -0.04 3.22 3.19 1dl7L1 SER 24 H 0.08 0.24 0.23 -0.55 8.46 8.46 1dl7L1 SER 24 HA 0.13 0.24 1.02 -0.75 4.49 5.13 1dl7L1 SER 24 HB2 0.15 -0.04 -0.05 -0.04 3.95 3.97 1dl7L1 SER 24 HB3 0.06 0.49 0.12 -0.04 3.93 4.55 1dl7L1 SER 25 H 0.11 0.13 0.22 -0.55 8.46 8.37 1dl7L1 SER 25 HA 0.04 0.18 0.75 -0.75 4.49 4.71 1dl7L1 SER 25 HB2 0.04 0.03 0.10 -0.04 3.95 4.08 1dl7L1 SER 25 HB3 0.06 0.10 0.12 -0.04 3.93 4.17 1dl7L1 THR 26 H 0.03 -0.05 0.11 -0.55 8.28 7.83 1dl7L1 THR 26 HA -0.02 0.14 0.48 -0.75 4.39 4.24 1dl7L1 THR 26 HB -0.10 0.06 0.07 -0.04 4.32 4.31 1dl7L1 THR 26 HG23 -0.10 -0.01 0.10 -0.04 1.22 1.17 1dl7L1 GLY 27 H -0.02 0.07 -0.13 -0.55 8.43 7.80 1dl7L1 GLY 27 HA2 -0.00 0.10 0.17 -0.51 4.01 3.77 1dl7L1 GLY 27 HA3 -0.03 0.08 0.40 -0.51 4.01 3.96 1dl7L1 ALA 28 H -0.00 0.10 0.10 -0.55 8.40 8.05 1dl7L1 ALA 28 HA 0.02 0.16 0.48 -0.75 4.34 4.25 1dl7L1 ALA 28 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 1dl7L1 VAL 29 H 0.05 0.31 0.02 -0.55 8.24 8.06 1dl7L1 VAL 29 HA 0.06 0.03 0.51 -0.75 4.13 3.97 1dl7L1 VAL 29 HB 0.08 -0.04 -0.06 -0.04 2.12 2.05 1dl7L1 VAL 29 HG13 0.11 -0.01 -0.15 -0.04 0.97 0.88 1dl7L1 VAL 29 HG23 0.11 0.04 0.03 -0.04 0.95 1.09 1dl7L1 THR 30 H 0.05 0.03 0.13 -0.55 8.28 7.94 1dl7L1 THR 30 HA 0.02 0.37 0.94 -0.75 4.39 4.97 1dl7L1 THR 30 HB -0.01 -0.32 0.25 -0.04 4.32 4.20 1dl7L1 THR 30 HG23 -0.00 0.08 -0.22 -0.04 1.22 1.04 1dl7L1 THR 31 H -0.02 0.23 0.16 -0.55 8.28 8.10 1dl7L1 THR 31 HA -0.07 0.13 0.49 -0.75 4.39 4.19 1dl7L1 THR 31 HB -0.06 0.00 0.08 -0.04 4.32 4.30 1dl7L1 THR 31 HG23 -0.14 0.02 -0.02 -0.04 1.22 1.04 1dl7L1 SER 32 H -0.02 -0.01 -0.08 -0.55 8.46 7.80 1dl7L1 SER 32 HA 0.00 0.14 0.43 -0.75 4.49 4.31 1dl7L1 SER 32 HB2 0.02 -0.01 0.03 -0.04 3.95 3.95 1dl7L1 SER 32 HB3 0.06 0.07 0.03 -0.04 3.93 4.06 1dl7L1 ASN 33 H 0.07 -0.05 -0.35 -0.55 8.53 7.65 1dl7L1 ASN 33 HA 0.31 0.48 0.59 -0.75 4.76 5.39 1dl7L1 ASN 33 HB2 0.17 0.02 0.04 -0.04 2.88 3.07 1dl7L1 ASN 33 HB3 0.32 -0.05 0.08 -0.04 2.79 3.10 1dl7L1 ASN 33 HD21 -0.07 0.12 -0.03 -0.04 7.03 7.01 1dl7L1 ASN 33 HD22 0.20 0.01 -0.01 -0.04 7.74 7.89 1dl7L1 TYR 34 H -0.04 0.32 -0.82 -0.55 8.29 7.20 1dl7L1 TYR 34 HA 0.13 0.02 0.25 -0.75 4.56 4.21 1dl7L1 TYR 34 HB2 0.03 0.01 -0.18 -0.04 3.06 2.88 1dl7L1 TYR 34 HB3 0.21 -0.09 0.22 -0.04 2.98 3.28 1dl7L1 TYR 34 HD2 0.07 0.05 0.06 -0.04 7.15 7.29 1dl7L1 TYR 34 HE2 -0.00 -0.02 0.05 -0.04 6.85 6.84 1dl7L1 ALA 35 H 0.17 0.09 -0.15 -0.55 8.40 7.98 1dl7L1 ALA 35 HA 0.17 0.28 0.65 -0.75 4.34 4.69 1dl7L1 ALA 35 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 1dl7L1 ASN 36 H -0.02 0.38 0.41 -0.55 8.53 8.74 1dl7L1 ASN 36 HA 0.08 0.38 1.01 -0.75 4.76 5.47 1dl7L1 ASN 36 HB2 -0.26 -0.04 0.22 -0.04 2.88 2.76 1dl7L1 ASN 36 HB3 -0.18 -0.03 0.03 -0.04 2.79 2.58 1dl7L1 ASN 36 HD21 0.22 -0.12 0.04 -0.04 7.03 7.13 1dl7L1 ASN 36 HD22 0.32 0.32 0.11 -0.04 7.74 8.45 1dl7L1 TRP 37 H 0.25 0.61 0.36 -0.55 7.97 8.65 1dl7L1 TRP 37 HA 0.14 0.42 1.22 -0.75 4.62 5.65 1dl7L1 TRP 37 HB2 0.09 -0.12 0.22 -0.04 3.23 3.37 1dl7L1 TRP 37 HB3 0.12 0.02 0.00 -0.04 3.23 3.32 1dl7L1 TRP 37 HD1 0.09 0.09 -0.29 -0.04 7.22 7.07 1dl7L1 TRP 37 HE1 0.08 0.00 -0.22 -0.04 10.20 10.02 1dl7L1 TRP 37 HE3 0.17 0.07 -0.16 -0.04 7.59 7.64 1dl7L1 TRP 37 HZ2 0.07 -0.09 -0.22 -0.04 7.44 7.16 1dl7L1 TRP 37 HZ3 0.10 0.00 -0.27 -0.04 7.13 6.92 1dl7L1 TRP 37 HH2 0.06 -0.06 -0.29 -0.04 7.19 6.86 1dl7L1 VAL 38 H 0.34 1.15 0.41 -0.55 8.24 9.59 1dl7L1 VAL 38 HA 0.21 0.20 1.11 -0.75 4.13 4.90 1dl7L1 VAL 38 HB 0.29 0.04 -0.08 -0.04 2.12 2.33 1dl7L1 VAL 38 HG13 0.10 -0.02 -0.29 -0.04 0.97 0.71 1dl7L1 VAL 38 HG23 0.36 0.02 -0.09 -0.04 0.95 1.20 1dl7L1 GLN 39 H 0.08 0.57 0.33 -0.55 8.47 8.91 1dl7L1 GLN 39 HA -0.28 0.15 0.90 -0.75 4.36 4.38 1dl7L1 GLN 39 HB2 -0.09 -0.04 -0.00 -0.04 2.15 1.98 1dl7L1 GLN 39 HB3 -0.13 0.02 0.13 -0.04 2.02 1.99 1dl7L1 GLN 39 HG2 -0.39 0.04 -0.34 -0.04 2.40 1.68 1dl7L1 GLN 39 HG3 -1.15 -0.01 -0.16 -0.04 2.39 1.03 1dl7L1 GLN 39 HE21 0.18 -0.01 -0.05 -0.04 6.97 7.05 1dl7L1 GLN 39 HE22 0.31 0.03 -0.12 -0.04 7.69 7.87 1dl7L1 GLU 40 H -0.29 0.71 0.32 -0.55 8.60 8.80 1dl7L1 GLU 40 HA -0.57 0.20 0.84 -0.75 4.29 4.00 1dl7L1 GLU 40 HB2 -0.23 -0.04 -0.04 -0.04 2.09 1.74 1dl7L1 GLU 40 HB3 -0.14 -0.04 0.17 -0.04 1.99 1.95 1dl7L1 GLU 40 HG2 -0.35 0.16 -0.30 -0.04 2.34 1.80 1dl7L1 GLU 40 HG3 -0.97 -0.05 -0.12 -0.04 2.34 1.16 1dl7L1 LYS 41 H -0.30 0.60 0.25 -0.55 8.42 8.42 1dl7L1 LYS 41 HA -0.16 0.16 0.73 -0.75 4.32 4.29 1dl7L1 LYS 41 HB2 -0.13 0.13 0.12 -0.04 1.87 1.95 1dl7L1 LYS 41 HB3 -0.11 0.07 0.02 -0.04 1.79 1.73 1dl7L1 LYS 41 HG2 -0.07 -0.03 0.01 -0.04 1.46 1.33 1dl7L1 LYS 41 HG3 -0.07 -0.01 0.09 -0.04 1.46 1.44 1dl7L1 LYS 41 HD2 -0.09 0.04 0.12 -0.04 1.69 1.72 1dl7L1 LYS 41 HD3 -0.13 -0.07 -0.13 -0.04 1.68 1.31 1dl7L1 LYS 41 HE2 -0.03 0.06 -0.10 -0.04 2.99 2.88 1dl7L1 LYS 41 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.84 1dl7L1 PRO 42 HA -0.19 0.00 0.49 -0.51 4.44 4.24 1dl7L1 PRO 42 HB2 -0.07 0.04 -0.01 -0.04 2.28 2.20 1dl7L1 PRO 42 HB3 -0.09 0.03 0.12 -0.04 2.02 2.04 1dl7L1 PRO 42 HG2 -0.05 0.05 0.07 -0.04 2.03 2.05 1dl7L1 PRO 42 HG3 -0.06 0.08 0.12 -0.04 2.03 2.12 1dl7L1 PRO 42 HD2 -0.08 0.12 0.17 -0.04 3.68 3.85 1dl7L1 PRO 42 HD3 -0.09 0.20 0.28 -0.04 3.65 4.00 1dl7L1 ASP 43 H -0.22 0.13 0.18 -0.55 8.40 7.94 1dl7L1 ASP 43 HA 0.06 0.01 0.30 -0.75 4.63 4.25 1dl7L1 ASP 43 HB2 -0.02 0.33 -0.06 -0.04 2.71 2.92 1dl7L1 ASP 43 HB3 0.03 0.01 0.18 -0.04 2.70 2.89 1dl7L1 HIS 44 H -0.36 0.00 -0.13 -0.55 8.41 7.37 1dl7L1 HIS 44 HA -0.17 0.06 0.27 -0.75 4.63 4.03 1dl7L1 HIS 44 HB2 0.03 0.13 0.19 -0.04 3.26 3.58 1dl7L1 HIS 44 HB3 0.10 -0.03 0.08 -0.04 3.20 3.31 1dl7L1 HIS 44 HD2 0.05 0.02 -0.03 -0.04 6.97 6.97 1dl7L1 HIS 44 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.67 1dl7L1 LEU 45 H -0.19 0.36 -0.12 -0.55 8.37 7.87 1dl7L1 LEU 45 HA 0.02 0.19 0.91 -0.75 4.35 4.73 1dl7L1 LEU 45 HB2 -0.09 -0.04 0.03 -0.04 1.64 1.49 1dl7L1 LEU 45 HB3 -0.06 0.02 -0.06 -0.04 1.64 1.50 1dl7L1 LEU 45 HG 0.01 0.03 -0.06 -0.04 1.64 1.57 1dl7L1 LEU 45 HD13 -0.01 0.04 -0.29 -0.04 0.93 0.63 1dl7L1 LEU 45 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1dl7L1 PHE 46 H 0.24 0.19 0.12 -0.55 8.34 8.33 1dl7L1 PHE 46 HA 0.00 0.36 0.76 -0.75 4.62 4.99 1dl7L1 PHE 46 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.13 1dl7L1 PHE 46 HB3 -0.00 -0.05 -0.07 -0.04 3.06 2.89 1dl7L1 PHE 46 HD2 0.02 0.03 -0.16 -0.04 7.28 7.13 1dl7L1 PHE 46 HE2 -0.05 0.01 -0.13 -0.04 7.38 7.18 1dl7L1 PHE 46 HZ -0.09 0.00 -0.10 -0.04 7.32 7.10 1dl7L1 THR 47 H 0.09 0.38 0.28 -0.55 8.28 8.48 1dl7L1 THR 47 HA 0.04 0.12 0.80 -0.75 4.39 4.59 1dl7L1 THR 47 HB -0.04 -0.05 0.04 -0.04 4.32 4.23 1dl7L1 THR 47 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.15 1dl7L1 GLY 48 H 0.03 0.16 0.08 -0.55 8.43 8.16 1dl7L1 GLY 48 HA2 0.08 0.02 0.54 -0.51 4.01 4.13 1dl7L1 GLY 48 HA3 0.04 0.02 0.27 -0.51 4.01 3.83 1dl7L1 LEU 49 H 0.12 0.58 0.43 -0.55 8.37 8.96 1dl7L1 LEU 49 HA -0.04 0.17 0.99 -0.75 4.35 4.72 1dl7L1 LEU 49 HB2 0.19 0.15 0.14 -0.04 1.64 2.08 1dl7L1 LEU 49 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 1dl7L1 LEU 49 HG -0.03 0.02 -0.10 -0.04 1.64 1.49 1dl7L1 LEU 49 HD13 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1dl7L1 LEU 49 HD23 -0.47 0.04 -0.07 -0.04 0.89 0.35 1dl7L1 ILE 50 H 0.27 0.33 0.34 -0.55 8.25 8.64 1dl7L1 ILE 50 HA 0.16 0.29 0.94 -0.75 4.18 4.82 1dl7L1 ILE 50 HB 0.44 -0.08 0.04 -0.04 1.89 2.24 1dl7L1 ILE 50 HG12 0.07 -0.02 -0.34 -0.04 1.49 1.15 1dl7L1 ILE 50 HG13 0.09 0.03 -0.19 -0.04 1.21 1.11 1dl7L1 ILE 50 HG23 0.46 -0.01 -0.44 -0.04 0.93 0.90 1dl7L1 ILE 50 HD13 0.10 0.02 -0.34 -0.04 0.88 0.63 1dl7L1 GLY 51 H 0.18 0.94 0.23 -0.55 8.43 9.23 1dl7L1 GLY 51 HA2 0.15 0.11 0.85 -0.51 4.01 4.61 1dl7L1 GLY 51 HA3 0.14 0.07 0.24 -0.51 4.01 3.95 1dl7L1 GLY 52 H 0.24 0.20 0.02 -0.55 8.43 8.35 1dl7L1 GLY 52 HA2 0.37 0.04 0.30 -0.51 4.01 4.21 1dl7L1 GLY 52 HA3 0.38 0.09 0.39 -0.51 4.01 4.36 1dl7L1 THR 53 H 0.23 0.21 -0.39 -0.55 8.28 7.79 1dl7L1 THR 53 HA 0.20 0.01 0.29 -0.75 4.39 4.14 1dl7L1 THR 53 HB 0.05 0.11 -0.24 -0.04 4.32 4.21 1dl7L1 THR 53 HG23 0.07 0.02 -0.36 -0.04 1.22 0.90 1dl7L1 LYS 54 H 0.04 1.25 -0.00 -0.55 8.42 9.16 1dl7L1 LYS 54 HA 0.06 -0.02 0.39 -0.75 4.32 4.00 1dl7L1 LYS 54 HB2 -0.10 -0.01 0.22 -0.04 1.87 1.93 1dl7L1 LYS 54 HB3 -0.00 0.15 -0.49 -0.04 1.79 1.41 1dl7L1 LYS 54 HG2 -0.02 -0.10 -0.26 -0.04 1.46 1.04 1dl7L1 LYS 54 HG3 -0.08 0.15 0.02 -0.04 1.46 1.51 1dl7L1 LYS 54 HD2 -0.15 0.03 0.07 -0.04 1.69 1.60 1dl7L1 LYS 54 HD3 -0.07 -0.07 0.01 -0.04 1.68 1.51 1dl7L1 LYS 54 HE2 -0.12 -0.01 0.01 -0.04 2.99 2.84 1dl7L1 LYS 54 HE3 -0.61 0.05 -0.03 -0.04 2.99 2.36 1dl7L1 HIS 55 H 0.18 0.76 0.10 -0.55 8.41 8.90 1dl7L1 HIS 55 HA 0.06 0.16 1.07 -0.75 4.63 5.16 1dl7L1 HIS 55 HB2 0.07 -0.02 0.06 -0.04 3.26 3.34 1dl7L1 HIS 55 HB3 0.05 0.01 -0.01 -0.04 3.20 3.21 1dl7L1 HIS 55 HD2 0.04 -0.00 0.02 -0.04 6.97 6.98 1dl7L1 HIS 55 HE1 0.04 -0.05 0.03 -0.04 7.75 7.72 1dl7L1 ARG 56 H 0.09 0.16 0.11 -0.55 8.46 8.27 1dl7L1 ARG 56 HA 0.10 0.09 0.46 -0.75 4.34 4.23 1dl7L1 ARG 56 HB2 0.07 -0.04 0.16 -0.04 1.90 2.05 1dl7L1 ARG 56 HB3 0.07 -0.01 -0.00 -0.04 1.80 1.82 1dl7L1 ARG 56 HG2 0.10 0.03 0.05 -0.04 1.67 1.81 1dl7L1 ARG 56 HG3 0.09 0.08 -0.01 -0.04 1.67 1.79 1dl7L1 ARG 56 HD2 0.08 0.12 -0.19 -0.04 3.22 3.19 1dl7L1 ARG 56 HD3 0.13 0.18 -0.35 -0.04 3.22 3.14 1dl7L1 THR 57 H 0.08 0.62 0.29 -0.55 8.28 8.72 1dl7L1 THR 57 HA 0.06 0.04 0.47 -0.75 4.39 4.20 1dl7L1 THR 57 HB 0.04 -0.00 -0.06 -0.04 4.32 4.25 1dl7L1 THR 57 HG23 0.03 -0.01 -0.19 -0.04 1.22 1.00 1dl7L1 PRO 58 HA 0.04 0.06 0.32 -0.51 4.44 4.34 1dl7L1 PRO 58 HB2 0.02 -0.00 0.24 -0.04 2.28 2.50 1dl7L1 PRO 58 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 1dl7L1 PRO 58 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 1dl7L1 PRO 58 HG3 0.02 0.04 0.09 -0.04 2.03 2.15 1dl7L1 PRO 58 HD2 0.03 0.02 0.17 -0.04 3.68 3.86 1dl7L1 PRO 58 HD3 0.05 0.28 0.22 -0.04 3.65 4.15 1dl7L1 GLY 59 H 0.04 0.43 0.43 -0.55 8.43 8.78 1dl7L1 GLY 59 HA2 0.02 -0.05 0.33 -0.51 4.01 3.81 1dl7L1 GLY 59 HA3 0.02 0.02 0.40 -0.51 4.01 3.94 1dl7L1 ALA 60 H 0.03 0.37 0.17 -0.55 8.40 8.42 1dl7L1 ALA 60 HA -0.02 0.02 0.44 -0.75 4.34 4.03 1dl7L1 ALA 60 HB3 0.01 0.00 0.22 -0.04 1.41 1.60 1dl7L1 PRO 61 HA 0.11 0.11 0.58 -0.51 4.44 4.72 1dl7L1 PRO 61 HB2 0.17 -0.14 0.03 -0.04 2.28 2.30 1dl7L1 PRO 61 HB3 0.13 0.06 0.13 -0.04 2.02 2.31 1dl7L1 PRO 61 HG2 0.89 -0.02 0.07 -0.04 2.03 2.93 1dl7L1 PRO 61 HG3 0.31 0.05 0.06 -0.04 2.03 2.41 1dl7L1 PRO 61 HD2 -0.03 0.06 0.24 -0.04 3.68 3.92 1dl7L1 PRO 61 HD3 0.08 0.24 0.15 -0.04 3.65 4.08 1dl7L1 ALA 62 H 0.06 0.14 0.19 -0.55 8.40 8.25 1dl7L1 ALA 62 HA 0.05 0.14 0.38 -0.75 4.34 4.16 1dl7L1 ALA 62 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 1dl7L1 ARG 63 H 0.01 -0.04 -0.58 -0.55 8.46 7.30 1dl7L1 ARG 63 HA -0.12 0.17 0.56 -0.75 4.34 4.19 1dl7L1 ARG 63 HB2 -0.23 -0.03 0.03 -0.04 1.90 1.63 1dl7L1 ARG 63 HB3 -0.12 -0.01 0.01 -0.04 1.80 1.64 1dl7L1 ARG 63 HG2 -0.26 -0.02 -0.12 -0.04 1.67 1.24 1dl7L1 ARG 63 HG3 -0.79 -0.05 -0.23 -0.04 1.67 0.55 1dl7L1 ARG 63 HD2 -0.20 0.16 -0.15 -0.04 3.22 3.00 1dl7L1 ARG 63 HD3 -0.09 0.00 -0.04 -0.04 3.22 3.04 1dl7L1 PHE 64 H 0.12 0.58 -0.34 -0.55 8.34 8.14 1dl7L1 PHE 64 HA -0.09 0.17 0.84 -0.75 4.62 4.78 1dl7L1 PHE 64 HB2 0.00 0.15 0.06 -0.04 3.15 3.32 1dl7L1 PHE 64 HB3 -0.03 -0.08 -0.07 -0.04 3.06 2.83 1dl7L1 PHE 64 HD2 -0.06 0.05 -0.03 -0.04 7.28 7.21 1dl7L1 PHE 64 HE2 -0.04 -0.02 -0.08 -0.04 7.38 7.20 1dl7L1 PHE 64 HZ 0.12 -0.00 -0.07 -0.04 7.32 7.33 1dl7L1 SER 65 H -0.05 0.38 0.27 -0.55 8.46 8.52 1dl7L1 SER 65 HA 0.01 0.08 0.64 -0.75 4.49 4.47 1dl7L1 SER 65 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 1dl7L1 SER 65 HB3 -0.05 0.05 -0.38 -0.04 3.93 3.52 1dl7L1 GLY 66 H -0.01 0.17 0.14 -0.55 8.43 8.19 1dl7L1 GLY 66 HA2 -0.10 0.32 1.07 -0.51 4.01 4.78 1dl7L1 GLY 66 HA3 0.04 0.03 0.37 -0.51 4.01 3.94 1dl7L1 SER 67 H 0.07 0.42 0.40 -0.55 8.46 8.81 1dl7L1 SER 67 HA 0.03 0.02 0.38 -0.75 4.49 4.16 1dl7L1 SER 67 HB2 0.00 -0.06 0.15 -0.04 3.95 3.99 1dl7L1 SER 67 HB3 -0.01 0.21 -0.37 -0.04 3.93 3.71 1dl7L1 LEU 68 H 0.03 0.18 0.18 -0.55 8.37 8.22 1dl7L1 LEU 68 HA 0.08 0.16 1.03 -0.75 4.35 4.87 1dl7L1 LEU 68 HB2 0.03 -0.07 0.07 -0.04 1.64 1.63 1dl7L1 LEU 68 HB3 0.04 0.14 -0.06 -0.04 1.64 1.72 1dl7L1 LEU 68 HG 0.09 0.00 -0.21 -0.04 1.64 1.48 1dl7L1 LEU 68 HD13 0.03 -0.03 -0.18 -0.04 0.93 0.71 1dl7L1 LEU 68 HD23 0.05 -0.01 -0.33 -0.04 0.89 0.56 1dl7L1 ILE 69 H 0.06 0.80 0.12 -0.55 8.25 8.68 1dl7L1 ILE 69 HA 0.02 0.12 0.83 -0.75 4.18 4.40 1dl7L1 ILE 69 HB 0.04 0.02 -0.07 -0.04 1.89 1.84 1dl7L1 ILE 69 HG12 0.00 0.04 -0.10 -0.04 1.49 1.40 1dl7L1 ILE 69 HG13 0.01 -0.01 -0.52 -0.04 1.21 0.66 1dl7L1 ILE 69 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.66 1dl7L1 ILE 69 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.65 1dl7L1 GLY 70 H 0.02 0.14 0.05 -0.55 8.43 8.09 1dl7L1 GLY 70 HA2 0.02 0.04 0.32 -0.51 4.01 3.87 1dl7L1 GLY 70 HA3 0.02 0.06 0.48 -0.51 4.01 4.06 1dl7L1 ASP 71 H 0.03 0.16 0.14 -0.55 8.40 8.18 1dl7L1 ASP 71 HA 0.03 0.21 0.77 -0.75 4.63 4.88 1dl7L1 ASP 71 HB2 0.02 -0.11 0.27 -0.04 2.71 2.86 1dl7L1 ASP 71 HB3 0.02 0.02 0.11 -0.04 2.70 2.81 1dl7L1 LYS 72 H 0.05 0.38 -0.73 -0.55 8.42 7.58 1dl7L1 LYS 72 HA 0.08 0.02 0.76 -0.75 4.32 4.43 1dl7L1 LYS 72 HB2 0.10 0.11 -0.03 -0.04 1.87 2.00 1dl7L1 LYS 72 HB3 0.07 -0.07 -0.37 -0.04 1.79 1.38 1dl7L1 LYS 72 HG2 0.08 0.07 -0.27 -0.04 1.46 1.29 1dl7L1 LYS 72 HG3 0.09 0.04 -0.21 -0.04 1.46 1.35 1dl7L1 LYS 72 HD2 0.05 -0.03 -0.11 -0.04 1.69 1.56 1dl7L1 LYS 72 HD3 0.05 -0.24 -0.08 -0.04 1.68 1.37 1dl7L1 LYS 72 HE2 0.04 0.33 -0.08 -0.04 2.99 3.23 1dl7L1 LYS 72 HE3 0.04 -0.02 -0.13 -0.04 2.99 2.85 1dl7L1 ALA 73 H 0.15 0.65 0.34 -0.55 8.40 9.00 1dl7L1 ALA 73 HA 0.15 0.18 1.12 -0.75 4.34 5.03 1dl7L1 ALA 73 HB3 0.25 -0.01 0.10 -0.04 1.41 1.71 1dl7L1 ALA 74 H 0.21 0.58 0.38 -0.55 8.40 9.02 1dl7L1 ALA 74 HA 0.20 0.04 0.78 -0.75 4.34 4.60 1dl7L1 ALA 74 HB3 0.01 0.03 -0.18 -0.04 1.41 1.23 1dl7L1 LEU 75 H -0.48 0.67 0.34 -0.55 8.37 8.35 1dl7L1 LEU 75 HA -0.58 0.29 0.96 -0.75 4.35 4.27 1dl7L1 LEU 75 HB2 -2.88 -0.03 -0.05 -0.04 1.64 -1.36 1dl7L1 LEU 75 HB3 -1.57 -0.09 0.10 -0.04 1.64 0.04 1dl7L1 LEU 75 HG -0.44 0.04 -0.27 -0.04 1.64 0.93 1dl7L1 LEU 75 HD13 -0.29 0.03 -0.10 -0.04 0.93 0.53 1dl7L1 LEU 75 HD23 -0.32 -0.02 -0.14 -0.04 0.89 0.37 1dl7L1 THR 76 H -0.24 0.64 0.36 -0.55 8.28 8.49 1dl7L1 THR 76 HA -0.21 0.30 1.28 -0.75 4.39 5.01 1dl7L1 THR 76 HB -0.14 -0.00 -0.20 -0.04 4.32 3.94 1dl7L1 THR 76 HG23 -0.11 -0.02 -0.22 -0.04 1.22 0.84 1dl7L1 ILE 77 H -0.21 0.62 0.36 -0.55 8.25 8.48 1dl7L1 ILE 77 HA -0.42 0.53 0.91 -0.75 4.18 4.45 1dl7L1 ILE 77 HB -0.25 -0.15 0.05 -0.04 1.89 1.50 1dl7L1 ILE 77 HG12 -0.39 0.07 -0.24 -0.04 1.49 0.89 1dl7L1 ILE 77 HG13 -0.30 -0.04 -0.20 -0.04 1.21 0.63 1dl7L1 ILE 77 HG23 -0.67 0.01 -0.14 -0.04 0.93 0.09 1dl7L1 ILE 77 HD13 -0.26 -0.01 -0.11 -0.04 0.88 0.45 1dl7L1 THR 78 H -0.22 0.46 0.08 -0.55 8.28 8.05 1dl7L1 THR 78 HA -0.11 0.05 0.87 -0.75 4.39 4.45 1dl7L1 THR 78 HB -0.11 0.05 0.18 -0.04 4.32 4.39 1dl7L1 THR 78 HG23 -0.07 -0.01 -0.02 -0.04 1.22 1.08 1dl7L1 GLY 79 H -0.10 0.47 -0.03 -0.55 8.43 8.22 1dl7L1 GLY 79 HA2 -0.06 0.06 0.02 -0.51 4.01 3.51 1dl7L1 GLY 79 HA3 -0.07 0.15 0.79 -0.51 4.01 4.36 1dl7L1 ALA 80 H -0.08 0.44 0.06 -0.55 8.40 8.27 1dl7L1 ALA 80 HA -0.12 0.09 0.38 -0.75 4.34 3.93 1dl7L1 ALA 80 HB3 -0.07 0.02 -0.08 -0.04 1.41 1.24 1dl7L1 GLN 81 H -0.02 0.20 0.11 -0.55 8.47 8.21 1dl7L1 GLN 81 HA -0.01 0.17 0.80 -0.75 4.36 4.57 1dl7L1 GLN 81 HB2 0.02 -0.13 -0.07 -0.04 2.15 1.92 1dl7L1 GLN 81 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1dl7L1 GLN 81 HG2 -0.03 -0.10 -0.03 -0.04 2.40 2.20 1dl7L1 GLN 81 HG3 0.02 0.05 -0.07 -0.04 2.39 2.35 1dl7L1 GLN 81 HE21 -0.03 0.02 -0.09 -0.04 6.97 6.82 1dl7L1 GLN 81 HE22 -0.04 -0.05 -0.64 -0.04 7.69 6.92 1dl7L1 THR 82 H 0.01 0.21 0.15 -0.55 8.28 8.10 1dl7L1 THR 82 HA 0.01 0.12 0.41 -0.75 4.39 4.18 1dl7L1 THR 82 HB 0.01 0.11 0.09 -0.04 4.32 4.49 1dl7L1 THR 82 HG23 0.00 0.01 0.10 -0.04 1.22 1.29 1dl7L1 GLU 83 H 0.03 0.05 -0.12 -0.55 8.60 8.02 1dl7L1 GLU 83 HA 0.03 0.18 0.47 -0.75 4.29 4.21 1dl7L1 GLU 83 HB2 0.04 0.08 0.13 -0.04 2.09 2.30 1dl7L1 GLU 83 HB3 0.03 -0.00 0.09 -0.04 1.99 2.07 1dl7L1 GLU 83 HG2 0.05 -0.20 -0.22 -0.04 2.34 1.93 1dl7L1 GLU 83 HG3 0.07 0.08 -0.24 -0.04 2.34 2.22 1dl7L1 ASP 84 H 0.07 0.31 -0.79 -0.55 8.40 7.44 1dl7L1 ASP 84 HA 0.26 0.15 0.57 -0.75 4.63 4.86 1dl7L1 ASP 84 HB2 0.07 0.28 0.05 -0.04 2.71 3.07 1dl7L1 ASP 84 HB3 0.15 -0.01 -0.01 -0.04 2.70 2.80 1dl7L1 GLU 85 H 0.06 0.21 -0.14 -0.55 8.60 8.18 1dl7L1 GLU 85 HA 0.09 0.31 0.63 -0.75 4.29 4.56 1dl7L1 GLU 85 HB2 0.03 0.00 0.36 -0.04 2.09 2.44 1dl7L1 GLU 85 HB3 0.02 0.01 0.32 -0.04 1.99 2.29 1dl7L1 GLU 85 HG2 0.00 0.00 -0.05 -0.04 2.34 2.26 1dl7L1 GLU 85 HG3 0.03 0.15 0.36 -0.04 2.34 2.83 1dl7L1 ALA 86 H 0.10 0.41 0.45 -0.55 8.40 8.81 1dl7L1 ALA 86 HA -0.10 0.01 0.40 -0.75 4.34 3.90 1dl7L1 ALA 86 HB3 -0.30 0.13 -0.07 -0.04 1.41 1.13 1dl7L1 ILE 87 H -0.24 0.46 0.30 -0.55 8.25 8.22 1dl7L1 ILE 87 HA -0.06 0.41 1.22 -0.75 4.18 5.00 1dl7L1 ILE 87 HB -0.12 0.00 -0.06 -0.04 1.89 1.68 1dl7L1 ILE 87 HG12 -0.45 -0.05 -0.15 -0.04 1.49 0.79 1dl7L1 ILE 87 HG13 -0.60 0.06 -0.63 -0.04 1.21 0.00 1dl7L1 ILE 87 HG23 -0.09 -0.01 0.03 -0.04 0.93 0.82 1dl7L1 ILE 87 HD13 -0.39 -0.00 -0.22 -0.04 0.88 0.22 1dl7L1 TYR 88 H 0.17 0.48 0.37 -0.55 8.29 8.76 1dl7L1 TYR 88 HA 0.08 0.28 1.19 -0.75 4.56 5.36 1dl7L1 TYR 88 HB2 0.17 -0.06 0.10 -0.04 3.06 3.22 1dl7L1 TYR 88 HB3 0.35 0.01 -0.03 -0.04 2.98 3.27 1dl7L1 TYR 88 HD2 0.07 0.03 -0.11 -0.04 7.15 7.09 1dl7L1 TYR 88 HE2 0.01 0.07 -0.04 -0.04 6.85 6.84 1dl7L1 PHE 89 H 0.40 1.22 0.50 -0.55 8.34 9.91 1dl7L1 PHE 89 HA 0.17 0.10 1.02 -0.75 4.62 5.15 1dl7L1 PHE 89 HB2 0.23 0.02 0.03 -0.04 3.15 3.39 1dl7L1 PHE 89 HB3 0.24 -0.02 -0.06 -0.04 3.06 3.18 1dl7L1 PHE 89 HD2 0.19 -0.02 -0.15 -0.04 7.28 7.25 1dl7L1 PHE 89 HE2 0.08 0.05 -0.32 -0.04 7.38 7.15 1dl7L1 PHE 89 HZ 0.06 0.03 -0.13 -0.04 7.32 7.24 1dl7L1 CYS 90 H 0.13 0.12 0.21 -0.55 8.50 8.41 1dl7L1 CYS 90 HA -0.54 0.61 1.11 -0.75 4.58 5.00 1dl7L1 CYS 90 HB2 -1.16 0.09 0.04 -0.04 2.97 1.90 1dl7L1 CYS 90 HB3 -1.75 -0.05 -0.09 -0.04 2.97 1.03 1dl7L1 ALA 91 H -0.31 0.33 0.35 -0.55 8.40 8.23 1dl7L1 ALA 91 HA -0.31 0.45 1.30 -0.75 4.34 5.02 1dl7L1 ALA 91 HB3 -0.73 -0.03 -0.04 -0.04 1.41 0.57 1dl7L1 LEU 92 H -0.08 0.63 0.38 -0.55 8.37 8.75 1dl7L1 LEU 92 HA 0.15 0.29 0.97 -0.75 4.35 5.02 1dl7L1 LEU 92 HB2 -0.19 0.04 0.01 -0.04 1.64 1.46 1dl7L1 LEU 92 HB3 -0.55 -0.04 -0.08 -0.04 1.64 0.93 1dl7L1 LEU 92 HG 0.29 -0.05 -0.06 -0.04 1.64 1.78 1dl7L1 LEU 92 HD13 0.09 0.05 -0.09 -0.04 0.93 0.94 1dl7L1 LEU 92 HD23 0.10 -0.01 -0.21 -0.04 0.89 0.72 1dl7L1 TRP 93 H 0.16 0.69 0.11 -0.55 7.97 8.38 1dl7L1 TRP 93 HA -0.90 0.11 0.47 -0.75 4.62 3.54 1dl7L1 TRP 93 HB2 -1.70 0.05 0.01 -0.04 3.23 1.55 1dl7L1 TRP 93 HB3 -0.25 0.00 -0.03 -0.04 3.23 2.91 1dl7L1 TRP 93 HD1 0.06 0.32 0.04 -0.04 7.22 7.61 1dl7L1 TRP 93 HE1 -0.13 0.03 0.00 -0.04 10.20 10.06 1dl7L1 TRP 93 HE3 -2.01 0.10 0.02 -0.04 7.59 5.65 1dl7L1 TRP 93 HZ2 -0.18 0.04 -0.02 -0.04 7.44 7.24 1dl7L1 TRP 93 HZ3 -0.35 0.03 -0.25 -0.04 7.13 6.52 1dl7L1 TRP 93 HH2 -0.16 0.01 -0.10 -0.04 7.19 6.90 1dl7L1 TYR 94 H -0.61 0.17 -0.06 -0.55 8.29 7.23 1dl7L1 TYR 94 HA -0.38 0.19 0.69 -0.75 4.56 4.31 1dl7L1 TYR 94 HB2 -0.45 -0.03 0.07 -0.04 3.06 2.60 1dl7L1 TYR 94 HB3 -0.31 0.04 0.13 -0.04 2.98 2.79 1dl7L1 TYR 94 HD2 -0.05 0.11 -0.63 -0.04 7.15 6.54 1dl7L1 TYR 94 HE2 0.01 -0.06 -0.14 -0.04 6.85 6.62 1dl7L1 SER 95 H -1.49 0.26 -0.54 -0.55 8.46 6.14 1dl7L1 SER 95 HA -1.90 0.00 0.59 -0.75 4.49 2.43 1dl7L1 SER 95 HB2 -0.34 0.01 -0.20 -0.04 3.95 3.38 1dl7L1 SER 95 HB3 -0.29 0.03 0.05 -0.04 3.93 3.68 1dl7L1 ASN 96 H -1.16 0.10 -0.24 -0.55 8.53 6.69 1dl7L1 ASN 96 HA -0.66 0.22 0.79 -0.75 4.76 4.36 1dl7L1 ASN 96 HB2 -0.13 -0.01 0.14 -0.04 2.88 2.84 1dl7L1 ASN 96 HB3 -0.22 0.08 -0.09 -0.04 2.79 2.52 1dl7L1 ASN 96 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.93 1dl7L1 ASN 96 HD22 -0.04 -0.00 -0.02 -0.04 7.74 7.63 1dl7L1 HIS 97 H -1.19 -0.17 -0.10 -0.55 8.41 6.41 1dl7L1 HIS 97 HA -0.05 0.27 0.83 -0.75 4.63 4.93 1dl7L1 HIS 97 HB2 -0.03 -0.05 0.24 -0.04 3.26 3.38 1dl7L1 HIS 97 HB3 -0.07 0.09 0.02 -0.04 3.20 3.20 1dl7L1 HIS 97 HD2 -0.15 0.00 -0.11 -0.04 6.97 6.66 1dl7L1 HIS 97 HE1 -0.06 0.05 0.01 -0.04 7.75 7.70 1dl7L1 TRP 98 H 0.26 0.46 0.18 -0.55 7.97 8.32 1dl7L1 TRP 98 HA -0.01 0.09 0.41 -0.75 4.62 4.36 1dl7L1 TRP 98 HB2 0.01 -0.02 -0.10 -0.04 3.23 3.08 1dl7L1 TRP 98 HB3 -0.27 -0.03 -0.14 -0.04 3.23 2.75 1dl7L1 TRP 98 HD1 0.15 -0.03 -0.21 -0.04 7.22 7.10 1dl7L1 TRP 98 HE1 -0.06 -0.00 -0.08 -0.04 10.20 10.02 1dl7L1 TRP 98 HE3 -0.13 -0.12 -0.38 -0.04 7.59 6.92 1dl7L1 TRP 98 HZ2 -0.37 -0.01 -0.03 -0.04 7.44 6.99 1dl7L1 TRP 98 HZ3 0.01 0.18 -0.08 -0.04 7.13 7.21 1dl7L1 TRP 98 HH2 -0.10 0.05 0.04 -0.04 7.19 7.14 1dl7L1 VAL 99 H -0.03 0.28 0.23 -0.55 8.24 8.17 1dl7L1 VAL 99 HA 0.02 0.16 0.94 -0.75 4.13 4.49 1dl7L1 VAL 99 HB -0.32 -0.08 0.14 -0.04 2.12 1.83 1dl7L1 VAL 99 HG13 -0.03 0.12 0.12 -0.04 0.97 1.14 1dl7L1 VAL 99 HG23 -0.24 0.02 -0.06 -0.04 0.95 0.63 1dl7L1 PHE 100 H 0.19 0.19 0.20 -0.55 8.34 8.36 1dl7L1 PHE 100 HA -0.01 0.19 0.88 -0.75 4.62 4.92 1dl7L1 PHE 100 HB2 -0.05 -0.02 0.14 -0.04 3.15 3.17 1dl7L1 PHE 100 HB3 -0.06 0.19 0.02 -0.04 3.06 3.16 1dl7L1 PHE 100 HD2 -0.08 -0.00 -0.10 -0.04 7.28 7.06 1dl7L1 PHE 100 HE2 -0.17 -0.00 -0.14 -0.04 7.38 7.03 1dl7L1 PHE 100 HZ -0.29 0.01 -0.11 -0.04 7.32 6.88 1dl7L1 GLY 101 H 0.20 0.35 0.33 -0.55 8.43 8.76 1dl7L1 GLY 101 HA2 0.11 0.18 0.56 -0.51 4.01 4.35 1dl7L1 GLY 101 HA3 0.12 -0.07 0.30 -0.51 4.01 3.85 1dl7L1 GLY 102 H 0.13 0.13 0.14 -0.55 8.43 8.29 1dl7L1 GLY 102 HA2 0.23 0.13 0.54 -0.51 4.01 4.40 1dl7L1 GLY 102 HA3 0.13 0.03 0.37 -0.51 4.01 4.03 1dl7L1 GLY 103 H 0.14 -0.13 -0.28 -0.55 8.43 7.60 1dl7L1 GLY 103 HA2 -0.45 0.23 0.40 -0.51 4.01 3.68 1dl7L1 GLY 103 HA3 -0.69 0.10 0.46 -0.51 4.01 3.38 1dl7L1 THR 104 H -0.09 0.36 0.31 -0.55 8.28 8.30 1dl7L1 THR 104 HA 0.03 0.70 1.11 -0.75 4.39 5.47 1dl7L1 THR 104 HB 0.16 -0.14 0.15 -0.04 4.32 4.45 1dl7L1 THR 104 HG23 0.06 -0.04 -0.32 -0.04 1.22 0.89 1dl7L1 LYS 105 H 0.02 0.88 0.58 -0.55 8.42 9.34 1dl7L1 LYS 105 HA 0.00 0.10 0.78 -0.75 4.32 4.46 1dl7L1 LYS 105 HB2 -0.00 0.07 0.08 -0.04 1.87 1.98 1dl7L1 LYS 105 HB3 0.01 -0.12 0.15 -0.04 1.79 1.79 1dl7L1 LYS 105 HG2 0.00 0.03 -0.13 -0.04 1.46 1.32 1dl7L1 LYS 105 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.36 1dl7L1 LYS 105 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 1dl7L1 LYS 105 HD3 0.00 -0.04 -0.13 -0.04 1.68 1.48 1dl7L1 LYS 105 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.86 1dl7L1 LYS 105 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.88 1dl7L1 LEU 106 H 0.09 0.68 0.34 -0.55 8.37 8.94 1dl7L1 LEU 106 HA 0.05 0.29 1.15 -0.75 4.35 5.08 1dl7L1 LEU 106 HB2 0.08 -0.06 -0.05 -0.04 1.64 1.58 1dl7L1 LEU 106 HB3 0.29 0.12 0.24 -0.04 1.64 2.25 1dl7L1 LEU 106 HG 0.06 -0.04 -0.61 -0.04 1.64 1.01 1dl7L1 LEU 106 HD13 -0.02 0.02 -0.21 -0.04 0.93 0.68 1dl7L1 LEU 106 HD23 0.07 0.06 -0.15 -0.04 0.89 0.83 1dl7L1 THR 107 H 0.02 0.41 0.21 -0.55 8.28 8.37 1dl7L1 THR 107 HA 0.02 0.11 0.66 -0.75 4.39 4.43 1dl7L1 THR 107 HB 0.01 -0.07 0.17 -0.04 4.32 4.39 1dl7L1 THR 107 HG23 0.01 0.01 -0.17 -0.04 1.22 1.02 1dl7L1 VAL 108 H 0.02 0.24 0.18 -0.55 8.24 8.13 1dl7L1 VAL 108 HA 0.01 0.09 0.74 -0.75 4.13 4.21 1dl7L1 VAL 108 HB 0.02 0.03 0.22 -0.04 2.12 2.36 1dl7L1 VAL 108 HG13 0.00 -0.01 -0.55 -0.04 0.97 0.37 1dl7L1 VAL 108 HG23 0.04 0.03 -0.21 -0.04 0.95 0.77 1dl7L1 LEU 109 H -0.00 0.44 0.09 -0.55 8.37 8.36 1dl7L1 LEU 109 HA 0.00 0.39 1.34 -0.75 4.35 5.32 1dl7L1 LEU 109 HB2 -0.00 0.00 0.06 -0.04 1.64 1.66 1dl7L1 LEU 109 HB3 0.00 0.01 -0.14 -0.04 1.64 1.48 1dl7L1 LEU 109 HG -0.00 0.09 0.03 -0.04 1.64 1.72 1dl7L1 LEU 109 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.91 1dl7L1 LEU 109 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79