============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 7 1.040 1.939 -36.435 40.096 -99.200 -91.000 TRP6 7 1.020 2.852 -37.177 38.047 -99.200 -91.000 PHE 15 1.000 0.874 -18.150 25.344 -99.200 -91.000 PHE 16 1.000 7.196 -23.548 22.041 -99.200 -91.000 HIS 28 0.900 5.546 -41.532 16.216 -99.200 -91.000 HIS 29 0.900 6.904 -35.068 20.838 -99.200 -91.000 PHE 36 1.000 -0.391 -37.421 33.749 -99.200 -91.000 TYR 47 0.840 -2.352 -35.742 21.784 -99.200 -91.000 TYR 48 0.840 -3.450 -36.421 13.687 -99.200 -91.000 PHE 50 1.000 0.830 -41.862 15.917 -99.200 -91.000 PHE 69 1.000 -6.950 -28.452 30.600 -99.200 -91.000 TYR 76 0.840 -0.836 -42.060 23.896 -99.200 -91.000 TRP 77 1.040 6.368 -43.368 21.739 -99.200 -91.000 TRP6 77 1.020 8.182 -42.663 20.387 -99.200 -91.000 HIS 78 0.900 2.467 -36.629 22.551 -99.200 -91.000 PHE 88 1.000 1.606 -25.470 20.730 -99.200 -91.000 PHE 92 1.000 6.599 -30.345 28.829 -99.200 -91.000 TRP 93 1.040 0.513 -30.248 34.921 -99.200 -91.000 TRP6 93 1.020 -0.466 -29.240 36.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dl3B1 LEU 4 HA -0.01 -0.06 0.15 -0.75 4.35 3.67 3dl3B1 LEU 4 HB2 0.17 -0.01 -0.06 -0.04 1.64 1.69 3dl3B1 LEU 4 HB3 0.24 -0.03 0.00 -0.04 1.64 1.81 3dl3B1 LEU 4 HG 0.05 0.02 0.02 -0.04 1.64 1.69 3dl3B1 LEU 4 HD13 0.03 -0.00 0.04 -0.04 0.93 0.95 3dl3B1 LEU 4 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 3dl3B1 ARG 5 H -0.08 0.21 0.09 -0.55 8.46 8.14 3dl3B1 ARG 5 HA -0.36 0.14 0.69 -0.75 4.34 4.06 3dl3B1 ARG 5 HB2 -0.19 -0.05 -0.08 -0.04 1.90 1.53 3dl3B1 ARG 5 HB3 -0.24 0.01 -0.04 -0.04 1.80 1.50 3dl3B1 ARG 5 HG2 -0.15 0.06 -0.12 -0.04 1.67 1.43 3dl3B1 ARG 5 HG3 -0.12 -0.04 -0.73 -0.04 1.67 0.74 3dl3B1 ARG 5 HD2 -0.09 -0.04 -0.09 -0.04 3.22 2.96 3dl3B1 ARG 5 HD3 -0.11 -0.02 -0.08 -0.04 3.22 2.98 3dl3B1 ILE 6 H -0.69 0.15 0.03 -0.55 8.25 7.19 3dl3B1 ILE 6 HA -1.25 0.12 0.51 -0.75 4.18 2.81 3dl3B1 ILE 6 HB -0.77 -0.01 0.06 -0.04 1.89 1.13 3dl3B1 ILE 6 HG12 -1.93 0.01 -0.11 -0.04 1.49 -0.58 3dl3B1 ILE 6 HG13 -1.18 -0.03 -0.06 -0.04 1.21 -0.11 3dl3B1 ILE 6 HG23 -0.63 0.04 -0.16 -0.04 0.93 0.14 3dl3B1 ILE 6 HD13 -1.01 -0.00 -0.09 -0.04 0.88 -0.26 3dl3B1 PRO 7 HA -0.21 0.03 0.38 -0.51 4.44 4.13 3dl3B1 PRO 7 HB2 -0.26 -0.08 0.06 -0.04 2.28 1.96 3dl3B1 PRO 7 HB3 -0.03 0.03 0.08 -0.04 2.02 2.07 3dl3B1 PRO 7 HG2 -0.61 0.03 0.06 -0.04 2.03 1.47 3dl3B1 PRO 7 HG3 -0.31 0.09 0.09 -0.04 2.03 1.86 3dl3B1 PRO 7 HD2 -2.09 0.03 0.16 -0.04 3.68 1.74 3dl3B1 PRO 7 HD3 -0.76 0.36 0.34 -0.04 3.65 3.55 3dl3B1 LYS 8 H -0.07 0.13 0.16 -0.55 8.42 8.09 3dl3B1 LYS 8 HA -0.05 0.18 0.40 -0.75 4.32 4.09 3dl3B1 LYS 8 HB2 -0.00 0.03 0.17 -0.04 1.87 2.03 3dl3B1 LYS 8 HB3 -0.05 0.02 0.13 -0.04 1.79 1.85 3dl3B1 LYS 8 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 3dl3B1 LYS 8 HG3 0.03 0.02 -0.14 -0.04 1.46 1.32 3dl3B1 LYS 8 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 3dl3B1 LYS 8 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 3dl3B1 LYS 8 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 3dl3B1 LYS 8 HE3 -0.03 0.03 0.03 -0.04 2.99 2.98 3dl3B1 ASN 9 H 0.17 -0.07 -0.67 -0.55 8.53 7.41 3dl3B1 ASN 9 HA 0.15 0.26 0.91 -0.75 4.76 5.33 3dl3B1 ASN 9 HB2 0.14 0.02 0.10 -0.04 2.88 3.10 3dl3B1 ASN 9 HB3 0.12 -0.04 -0.05 -0.04 2.79 2.78 3dl3B1 ASN 9 HD21 0.22 -0.02 -0.05 -0.04 7.03 7.14 3dl3B1 ASN 9 HD22 0.13 0.01 -0.03 -0.04 7.74 7.81 3dl3B1 TRP 10 H 0.45 0.37 -0.17 -0.55 7.97 8.07 3dl3B1 TRP 10 HA 0.15 0.07 0.52 -0.75 4.62 4.61 3dl3B1 TRP 10 HB2 0.18 0.15 -0.00 -0.04 3.23 3.52 3dl3B1 TRP 10 HB3 0.36 -0.01 -0.03 -0.04 3.23 3.51 3dl3B1 TRP 10 HD1 0.09 -0.14 -0.21 -0.04 7.22 6.92 3dl3B1 TRP 10 HE1 0.10 -0.01 -0.04 -0.04 10.20 10.21 3dl3B1 TRP 10 HE3 0.43 -0.04 -0.38 -0.04 7.59 7.55 3dl3B1 TRP 10 HZ2 0.10 0.00 -0.02 -0.04 7.44 7.49 3dl3B1 TRP 10 HZ3 0.21 -0.00 -0.33 -0.04 7.13 6.96 3dl3B1 TRP 10 HH2 0.02 0.00 -0.15 -0.04 7.19 7.02 3dl3B1 THR 11 H 0.28 0.72 0.40 -0.55 8.28 9.13 3dl3B1 THR 11 HA 0.23 0.16 0.80 -0.75 4.39 4.83 3dl3B1 THR 11 HB 0.02 0.02 -0.01 -0.04 4.32 4.30 3dl3B1 THR 11 HG23 -0.06 0.03 0.01 -0.04 1.22 1.16 3dl3B1 ILE 12 H -0.43 0.15 0.10 -0.55 8.25 7.52 3dl3B1 ILE 12 HA -0.69 0.07 0.58 -0.75 4.18 3.38 3dl3B1 ILE 12 HB -1.25 -0.01 -0.01 -0.04 1.89 0.58 3dl3B1 ILE 12 HG12 -0.29 0.00 -0.50 -0.04 1.49 0.66 3dl3B1 ILE 12 HG13 -0.55 0.03 -0.22 -0.04 1.21 0.43 3dl3B1 ILE 12 HG23 -0.32 0.01 0.06 -0.04 0.93 0.64 3dl3B1 ILE 12 HD13 -0.33 -0.01 -0.13 -0.04 0.88 0.38 3dl3B1 GLN 13 H -0.09 0.54 0.47 -0.55 8.47 8.84 3dl3B1 GLN 13 HA -0.07 0.05 0.48 -0.75 4.36 4.07 3dl3B1 GLN 13 HB2 -0.00 -0.05 0.03 -0.04 2.15 2.09 3dl3B1 GLN 13 HB3 0.06 0.07 0.16 -0.04 2.02 2.27 3dl3B1 GLN 13 HG2 -0.03 0.00 -0.23 -0.04 2.40 2.11 3dl3B1 GLN 13 HG3 -0.04 -0.01 -0.04 -0.04 2.39 2.25 3dl3B1 GLN 13 HE21 -0.04 -0.05 -0.06 -0.04 6.97 6.78 3dl3B1 GLN 13 HE22 -0.05 0.00 -0.05 -0.04 7.69 7.55 3dl3B1 ARG 14 H 0.05 0.28 0.22 -0.55 8.46 8.46 3dl3B1 ARG 14 HA -0.03 0.17 0.70 -0.75 4.34 4.42 3dl3B1 ARG 14 HB2 0.00 0.05 0.05 -0.04 1.90 1.96 3dl3B1 ARG 14 HB3 -0.02 0.04 -0.18 -0.04 1.80 1.60 3dl3B1 ARG 14 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 3dl3B1 ARG 14 HG3 0.19 0.00 -0.21 -0.04 1.67 1.61 3dl3B1 ARG 14 HD2 -0.05 0.05 -0.08 -0.04 3.22 3.10 3dl3B1 ARG 14 HD3 -0.10 -0.01 -0.07 -0.04 3.22 3.00 3dl3B1 SER 15 H -0.03 0.21 0.16 -0.55 8.46 8.26 3dl3B1 SER 15 HA 0.00 0.22 1.15 -0.75 4.49 5.10 3dl3B1 SER 15 HB2 -0.11 -0.04 0.08 -0.04 3.95 3.84 3dl3B1 SER 15 HB3 -0.15 0.15 -0.03 -0.04 3.93 3.86 3dl3B1 THR 16 H -0.02 0.50 0.33 -0.55 8.28 8.53 3dl3B1 THR 16 HA -0.01 0.13 0.70 -0.75 4.39 4.46 3dl3B1 THR 16 HB 0.08 0.07 0.18 -0.04 4.32 4.61 3dl3B1 THR 16 HG23 0.42 0.03 0.03 -0.04 1.22 1.66 3dl3B1 PRO 17 HA -0.37 0.08 0.61 -0.51 4.44 4.25 3dl3B1 PRO 17 HB2 -0.24 0.07 0.08 -0.04 2.28 2.15 3dl3B1 PRO 17 HB3 -0.18 0.00 0.10 -0.04 2.02 1.91 3dl3B1 PRO 17 HG2 -0.65 0.08 -0.03 -0.04 2.03 1.39 3dl3B1 PRO 17 HG3 -0.11 0.02 0.06 -0.04 2.03 1.96 3dl3B1 PRO 17 HD2 -0.14 0.04 0.24 -0.04 3.68 3.78 3dl3B1 PRO 17 HD3 -0.11 0.15 0.16 -0.04 3.65 3.81 3dl3B1 PHE 18 H -0.25 0.05 0.11 -0.55 8.34 7.70 3dl3B1 PHE 18 HA -0.36 0.19 0.44 -0.75 4.62 4.14 3dl3B1 PHE 18 HB2 -0.13 -0.07 0.11 -0.04 3.15 3.01 3dl3B1 PHE 18 HB3 -0.11 0.04 -0.06 -0.04 3.06 2.89 3dl3B1 PHE 18 HD2 -0.09 0.03 -0.15 -0.04 7.28 7.03 3dl3B1 PHE 18 HE2 -0.02 0.01 -0.10 -0.04 7.38 7.24 3dl3B1 PHE 18 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.18 3dl3B1 PHE 19 H -0.24 0.74 0.44 -0.55 8.34 8.72 3dl3B1 PHE 19 HA -0.04 0.14 0.85 -0.75 4.62 4.81 3dl3B1 PHE 19 HB2 -0.95 0.01 0.04 -0.04 3.15 2.21 3dl3B1 PHE 19 HB3 -0.09 -0.07 0.02 -0.04 3.06 2.88 3dl3B1 PHE 19 HD2 -0.26 -0.03 -0.07 -0.04 7.28 6.88 3dl3B1 PHE 19 HE2 -0.01 -0.05 0.00 -0.04 7.38 7.28 3dl3B1 PHE 19 HZ -0.00 -0.06 0.04 -0.04 7.32 7.26 3dl3B1 THR 20 H 0.23 0.18 0.17 -0.55 8.28 8.31 3dl3B1 THR 20 HA 0.21 0.37 0.67 -0.75 4.39 4.88 3dl3B1 THR 20 HB 0.10 -0.08 -0.03 -0.04 4.32 4.28 3dl3B1 THR 20 HG23 0.08 -0.22 0.04 -0.04 1.22 1.07 3dl3B1 LYS 21 H 0.12 0.34 0.13 -0.55 8.42 8.46 3dl3B1 LYS 21 HA 0.11 0.08 0.38 -0.75 4.32 4.14 3dl3B1 LYS 21 HB2 0.07 0.08 0.15 -0.04 1.87 2.14 3dl3B1 LYS 21 HB3 0.06 0.02 -0.00 -0.04 1.79 1.82 3dl3B1 LYS 21 HG2 0.08 -0.01 -0.00 -0.04 1.46 1.49 3dl3B1 LYS 21 HG3 0.09 0.07 -0.10 -0.04 1.46 1.48 3dl3B1 LYS 21 HD2 0.05 -0.08 -0.08 -0.04 1.69 1.54 3dl3B1 LYS 21 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 3dl3B1 LYS 21 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 3dl3B1 LYS 21 HE3 0.05 0.28 -0.26 -0.04 2.99 3.03 3dl3B1 ASP 22 H 0.08 0.02 -0.32 -0.55 8.40 7.63 3dl3B1 ASP 22 HA 0.05 0.15 0.54 -0.75 4.63 4.62 3dl3B1 ASP 22 HB2 0.06 -0.05 0.06 -0.04 2.71 2.73 3dl3B1 ASP 22 HB3 0.05 0.04 -0.05 -0.04 2.70 2.70 3dl3B1 ASN 23 H 0.10 0.01 -0.11 -0.55 8.53 7.99 3dl3B1 ASN 23 HA 0.06 0.28 0.98 -0.75 4.76 5.33 3dl3B1 ASN 23 HB2 0.11 0.01 0.12 -0.04 2.88 3.09 3dl3B1 ASN 23 HB3 0.08 -0.03 -0.07 -0.04 2.79 2.73 3dl3B1 ASN 23 HD21 0.12 0.25 0.04 -0.04 7.03 7.39 3dl3B1 ASN 23 HD22 0.11 -0.03 -0.00 -0.04 7.74 7.78 3dl3B1 VAL 24 H 0.10 0.44 -0.01 -0.55 8.24 8.22 3dl3B1 VAL 24 HA -0.15 0.04 0.42 -0.75 4.13 3.69 3dl3B1 VAL 24 HB 0.18 -0.02 -0.03 -0.04 2.12 2.21 3dl3B1 VAL 24 HG13 0.07 -0.00 -0.12 -0.04 0.97 0.88 3dl3B1 VAL 24 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.75 3dl3B1 PRO 25 HA -0.09 0.10 0.60 -0.51 4.44 4.54 3dl3B1 PRO 25 HB2 -0.15 -0.11 0.06 -0.04 2.28 2.03 3dl3B1 PRO 25 HB3 -0.15 0.11 0.13 -0.04 2.02 2.07 3dl3B1 PRO 25 HG2 -0.41 -0.07 0.13 -0.04 2.03 1.63 3dl3B1 PRO 25 HG3 -0.57 0.08 0.08 -0.04 2.03 1.59 3dl3B1 PRO 25 HD2 -1.28 0.05 0.21 -0.04 3.68 2.63 3dl3B1 PRO 25 HD3 -0.80 0.25 0.21 -0.04 3.65 3.27 3dl3B1 GLU 26 H -0.05 0.22 0.18 -0.55 8.60 8.41 3dl3B1 GLU 26 HA -0.02 0.10 0.36 -0.75 4.29 3.98 3dl3B1 GLU 26 HB2 -0.01 0.03 0.07 -0.04 2.09 2.13 3dl3B1 GLU 26 HB3 -0.01 0.08 0.12 -0.04 1.99 2.14 3dl3B1 GLU 26 HG2 -0.03 -0.05 0.14 -0.04 2.34 2.36 3dl3B1 GLU 26 HG3 -0.03 0.01 -0.08 -0.04 2.34 2.20 3dl3B1 ALA 27 H -0.09 0.05 -0.48 -0.55 8.40 7.33 3dl3B1 ALA 27 HA -0.10 0.10 0.37 -0.75 4.34 3.96 3dl3B1 ALA 27 HB3 -0.13 0.01 0.01 -0.04 1.41 1.26 3dl3B1 LEU 28 H -0.10 0.43 -0.31 -0.55 8.37 7.85 3dl3B1 LEU 28 HA -0.22 0.18 0.68 -0.75 4.35 4.24 3dl3B1 LEU 28 HB2 0.00 0.12 0.01 -0.04 1.64 1.73 3dl3B1 LEU 28 HB3 0.17 -0.02 -0.03 -0.04 1.64 1.72 3dl3B1 LEU 28 HG -0.14 -0.09 -0.08 -0.04 1.64 1.29 3dl3B1 LEU 28 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.74 3dl3B1 LEU 28 HD23 0.07 0.01 -0.11 -0.04 0.89 0.83 3dl3B1 LEU 29 H -0.00 0.08 -0.18 -0.55 8.37 7.73 3dl3B1 LEU 29 HA 0.09 0.18 0.56 -0.75 4.35 4.43 3dl3B1 LEU 29 HB2 0.02 -0.03 0.12 -0.04 1.64 1.71 3dl3B1 LEU 29 HB3 0.04 -0.02 0.06 -0.04 1.64 1.69 3dl3B1 LEU 29 HG 0.06 0.02 0.06 -0.04 1.64 1.74 3dl3B1 LEU 29 HD13 0.08 0.01 -0.21 -0.04 0.93 0.77 3dl3B1 LEU 29 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 3dl3B1 THR 30 H 0.04 0.09 -0.55 -0.55 8.28 7.31 3dl3B1 THR 30 HA 0.08 0.15 0.80 -0.75 4.39 4.67 3dl3B1 THR 30 HB 0.07 -0.06 0.05 -0.04 4.32 4.35 3dl3B1 THR 30 HG23 0.02 0.01 -0.05 -0.04 1.22 1.17 3dl3B1 HIS 31 H 0.17 0.06 0.10 -0.55 8.41 8.20 3dl3B1 HIS 31 HA -0.00 0.22 0.48 -0.75 4.63 4.58 3dl3B1 HIS 31 HB2 -0.09 -0.03 0.09 -0.04 3.26 3.19 3dl3B1 HIS 31 HB3 0.02 -0.05 0.20 -0.04 3.20 3.32 3dl3B1 HIS 31 HD2 -0.04 0.12 -0.11 -0.04 6.97 6.88 3dl3B1 HIS 31 HE1 -0.54 0.16 -0.08 -0.04 7.75 7.24 3dl3B1 HIS 32 H -0.16 0.59 0.42 -0.55 8.41 8.71 3dl3B1 HIS 32 HA -0.51 0.10 0.76 -0.75 4.63 4.23 3dl3B1 HIS 32 HB2 -0.31 -0.13 0.18 -0.04 3.26 2.97 3dl3B1 HIS 32 HB3 -0.15 0.02 -0.18 -0.04 3.20 2.84 3dl3B1 HIS 32 HD2 -0.14 0.07 -0.13 -0.04 6.97 6.73 3dl3B1 HIS 32 HE1 -0.02 0.02 0.04 -0.04 7.75 7.75 3dl3B1 ASN 33 H -0.56 0.21 0.18 -0.55 8.53 7.82 3dl3B1 ASN 33 HA -0.52 0.29 0.66 -0.75 4.76 4.43 3dl3B1 ASN 33 HB2 -0.66 0.06 -0.52 -0.04 2.88 1.72 3dl3B1 ASN 33 HB3 -2.50 -0.05 -0.38 -0.04 2.79 -0.18 3dl3B1 ASN 33 HD21 -0.15 -0.10 -0.07 -0.04 7.03 6.66 3dl3B1 ASN 33 HD22 -0.24 0.18 -0.05 -0.04 7.74 7.60 3dl3B1 THR 34 H 0.01 0.24 0.06 -0.55 8.28 8.03 3dl3B1 THR 34 HA 0.09 0.16 0.81 -0.75 4.39 4.69 3dl3B1 THR 34 HB 0.21 -0.07 0.06 -0.04 4.32 4.48 3dl3B1 THR 34 HG23 0.40 0.01 -0.08 -0.04 1.22 1.51 3dl3B1 ALA 35 H 0.05 0.10 0.12 -0.55 8.40 8.12 3dl3B1 ALA 35 HA -0.01 0.12 0.40 -0.75 4.34 4.09 3dl3B1 ALA 35 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 3dl3B1 VAL 36 H 0.01 0.13 0.16 -0.55 8.24 8.00 3dl3B1 VAL 36 HA 0.04 0.14 0.33 -0.75 4.13 3.89 3dl3B1 VAL 36 HB 0.03 0.02 0.14 -0.04 2.12 2.26 3dl3B1 VAL 36 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 3dl3B1 VAL 36 HG23 0.04 0.02 0.01 -0.04 0.95 0.97 3dl3B1 ASP 37 H 0.03 0.01 -0.32 -0.55 8.40 7.58 3dl3B1 ASP 37 HA 0.19 0.27 0.91 -0.75 4.63 5.24 3dl3B1 ASP 37 HB2 -0.00 0.01 -0.09 -0.04 2.71 2.58 3dl3B1 ASP 37 HB3 -0.06 -0.03 0.12 -0.04 2.70 2.69 3dl3B1 VAL 38 H 0.11 0.41 -0.12 -0.55 8.24 8.10 3dl3B1 VAL 38 HA 0.50 0.42 1.00 -0.75 4.13 5.29 3dl3B1 VAL 38 HB 0.36 0.00 -0.04 -0.04 2.12 2.40 3dl3B1 VAL 38 HG13 0.09 -0.04 -0.29 -0.04 0.97 0.69 3dl3B1 VAL 38 HG23 0.14 -0.03 -0.07 -0.04 0.95 0.95 3dl3B1 PHE 39 H 0.68 0.41 0.29 -0.55 8.34 9.16 3dl3B1 PHE 39 HA 0.18 0.40 0.85 -0.75 4.62 5.30 3dl3B1 PHE 39 HB2 0.25 -0.08 0.12 -0.04 3.15 3.39 3dl3B1 PHE 39 HB3 0.02 -0.01 -0.13 -0.04 3.06 2.89 3dl3B1 PHE 39 HD2 -0.19 0.02 -0.28 -0.04 7.28 6.79 3dl3B1 PHE 39 HE2 -0.57 0.03 -0.16 -0.04 7.38 6.63 3dl3B1 PHE 39 HZ -0.26 0.01 -0.16 -0.04 7.32 6.87 3dl3B1 GLY 40 H 0.27 0.53 0.18 -0.55 8.43 8.86 3dl3B1 GLY 40 HA2 0.00 0.12 0.68 -0.51 4.01 4.30 3dl3B1 GLY 40 HA3 0.16 0.03 0.31 -0.51 4.01 4.00 3dl3B1 GLN 41 H 0.16 0.72 0.26 -0.55 8.47 9.05 3dl3B1 GLN 41 HA 0.08 0.12 0.68 -0.75 4.36 4.49 3dl3B1 GLN 41 HB2 0.11 -0.02 0.02 -0.04 2.15 2.23 3dl3B1 GLN 41 HB3 0.30 0.03 0.28 -0.04 2.02 2.58 3dl3B1 GLN 41 HG2 -0.07 0.01 -0.39 -0.04 2.40 1.91 3dl3B1 GLN 41 HG3 -0.25 -0.00 -0.19 -0.04 2.39 1.90 3dl3B1 GLN 41 HE21 -0.56 -0.00 -0.09 -0.04 6.97 6.28 3dl3B1 GLN 41 HE22 -2.08 0.01 -0.14 -0.04 7.69 5.44 3dl3B1 ILE 42 H 0.09 0.71 0.34 -0.55 8.25 8.84 3dl3B1 ILE 42 HA 0.18 0.14 0.73 -0.75 4.18 4.48 3dl3B1 ILE 42 HB 0.09 -0.01 0.18 -0.04 1.89 2.11 3dl3B1 ILE 42 HG12 0.24 -0.04 -0.15 -0.04 1.49 1.51 3dl3B1 ILE 42 HG13 0.13 0.09 -0.08 -0.04 1.21 1.31 3dl3B1 ILE 42 HG23 0.19 -0.01 -0.24 -0.04 0.93 0.83 3dl3B1 ILE 42 HD13 0.26 -0.00 -0.12 -0.04 0.88 0.97 3dl3B1 CYS 43 H 0.20 0.71 0.41 -0.55 8.50 9.27 3dl3B1 CYS 43 HA 0.24 0.21 1.08 -0.75 4.58 5.35 3dl3B1 CYS 43 HB2 0.12 -0.04 0.16 -0.04 2.97 3.17 3dl3B1 CYS 43 HB3 0.16 0.03 0.00 -0.04 2.97 3.12 3dl3B1 VAL 44 H 0.17 0.65 0.24 -0.55 8.24 8.75 3dl3B1 VAL 44 HA 0.26 0.23 0.77 -0.75 4.13 4.64 3dl3B1 VAL 44 HB 0.09 0.12 -0.31 -0.04 2.12 1.98 3dl3B1 VAL 44 HG13 0.09 -0.00 -0.52 -0.04 0.97 0.50 3dl3B1 VAL 44 HG23 0.08 -0.00 -0.25 -0.04 0.95 0.74 3dl3B1 GLU 46 HA 0.02 -0.11 0.39 -0.75 4.29 3.83 3dl3B1 GLU 46 HB2 -0.05 -0.02 0.14 -0.04 2.09 2.12 3dl3B1 GLU 46 HB3 -0.01 0.07 0.05 -0.04 1.99 2.06 3dl3B1 GLU 46 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 3dl3B1 GLU 46 HG3 0.00 -0.16 0.10 -0.04 2.34 2.25 3dl3B1 GLY 47 H 0.02 0.05 0.11 -0.55 8.43 8.06 3dl3B1 GLY 47 HA2 0.02 -0.03 0.24 -0.51 4.01 3.74 3dl3B1 GLY 47 HA3 0.04 0.02 0.17 -0.51 4.01 3.73 3dl3B1 VAL 48 H 0.03 0.04 0.18 -0.55 8.24 7.94 3dl3B1 VAL 48 HA 0.01 0.39 1.04 -0.75 4.13 4.82 3dl3B1 VAL 48 HB 0.01 -0.12 0.04 -0.04 2.12 2.01 3dl3B1 VAL 48 HG13 -0.01 0.01 -0.31 -0.04 0.97 0.62 3dl3B1 VAL 48 HG23 0.01 -0.02 -0.26 -0.04 0.95 0.64 3dl3B1 VAL 49 H -0.01 0.69 0.25 -0.55 8.24 8.62 3dl3B1 VAL 49 HA -0.06 0.23 1.09 -0.75 4.13 4.64 3dl3B1 VAL 49 HB -0.07 0.01 0.05 -0.04 2.12 2.07 3dl3B1 VAL 49 HG13 -0.17 -0.00 -0.27 -0.04 0.97 0.49 3dl3B1 VAL 49 HG23 -0.29 -0.01 -0.21 -0.04 0.95 0.39 3dl3B1 THR 50 H -0.02 0.79 0.32 -0.55 8.28 8.82 3dl3B1 THR 50 HA -0.08 0.10 0.90 -0.75 4.39 4.56 3dl3B1 THR 50 HB -0.02 -0.03 0.17 -0.04 4.32 4.40 3dl3B1 THR 50 HG23 -0.44 0.00 -0.20 -0.04 1.22 0.54 3dl3B1 TYR 51 H -0.01 0.76 0.36 -0.55 8.29 8.84 3dl3B1 TYR 51 HA -0.00 0.20 0.89 -0.75 4.56 4.89 3dl3B1 TYR 51 HB2 -0.03 -0.02 -0.04 -0.04 3.06 2.93 3dl3B1 TYR 51 HB3 -0.07 -0.01 0.16 -0.04 2.98 3.02 3dl3B1 TYR 51 HD2 0.04 -0.07 -0.28 -0.04 7.15 6.79 3dl3B1 TYR 51 HE2 -0.07 -0.03 -0.19 -0.04 6.85 6.52 3dl3B1 TYR 52 H -0.18 0.72 0.38 -0.55 8.29 8.65 3dl3B1 TYR 52 HA -0.09 0.24 1.15 -0.75 4.56 5.11 3dl3B1 TYR 52 HB2 -0.00 0.05 0.20 -0.04 3.06 3.27 3dl3B1 TYR 52 HB3 -0.25 -0.01 0.00 -0.04 2.98 2.68 3dl3B1 TYR 52 HD2 -0.05 0.08 -0.07 -0.04 7.15 7.06 3dl3B1 TYR 52 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.68 3dl3B1 GLY 53 H 0.01 0.82 0.40 -0.55 8.43 9.11 3dl3B1 GLY 53 HA2 0.19 0.30 1.03 -0.51 4.01 5.02 3dl3B1 GLY 53 HA3 0.45 -0.01 0.32 -0.51 4.01 4.26 3dl3B1 PHE 54 H -0.04 0.77 0.26 -0.55 8.34 8.79 3dl3B1 PHE 54 HA 0.04 0.01 0.97 -0.75 4.62 4.88 3dl3B1 PHE 54 HB2 0.08 0.05 -0.11 -0.04 3.15 3.13 3dl3B1 PHE 54 HB3 -0.01 -0.07 -0.05 -0.04 3.06 2.89 3dl3B1 PHE 54 HD2 -0.03 -0.01 -0.47 -0.04 7.28 6.72 3dl3B1 PHE 54 HE2 -0.14 0.04 -0.42 -0.04 7.38 6.82 3dl3B1 PHE 54 HZ -0.26 0.00 -0.19 -0.04 7.32 6.83 3dl3B1 ALA 55 H 0.13 0.15 0.16 -0.55 8.40 8.29 3dl3B1 ALA 55 HA 0.20 0.10 0.40 -0.75 4.34 4.29 3dl3B1 ALA 55 HB3 0.08 -0.01 0.12 -0.04 1.41 1.56 3dl3B1 ASN 56 H 0.06 0.10 -0.04 -0.55 8.53 8.11 3dl3B1 ASN 56 HA 0.01 0.24 0.47 -0.75 4.76 4.73 3dl3B1 ASN 56 HB2 -0.10 -0.08 0.18 -0.04 2.88 2.83 3dl3B1 ASN 56 HB3 0.02 0.23 0.03 -0.04 2.79 3.02 3dl3B1 ASN 56 HD21 -0.00 0.02 -0.09 -0.04 7.03 6.92 3dl3B1 ASN 56 HD22 0.02 0.13 -0.16 -0.04 7.74 7.68 3dl3B1 SER 57 H -0.47 0.21 0.14 -0.55 8.46 7.79 3dl3B1 SER 57 HA -2.10 0.13 0.34 -0.75 4.49 2.10 3dl3B1 SER 57 HB2 -0.89 0.03 0.13 -0.04 3.95 3.19 3dl3B1 SER 57 HB3 -0.48 -0.04 0.06 -0.04 3.93 3.44 3dl3B1 GLU 58 H -0.26 -0.10 -0.58 -0.55 8.60 7.12 3dl3B1 GLU 58 HA -0.21 0.26 0.77 -0.75 4.29 4.35 3dl3B1 GLU 58 HB2 -0.10 -0.04 -0.07 -0.04 2.09 1.84 3dl3B1 GLU 58 HB3 -0.09 0.01 0.05 -0.04 1.99 1.92 3dl3B1 GLU 58 HG2 -0.14 0.07 -0.10 -0.04 2.34 2.13 3dl3B1 GLU 58 HG3 -0.17 -0.10 -0.12 -0.04 2.34 1.91 3dl3B1 ALA 59 H -0.09 0.28 -0.11 -0.55 8.40 7.93 3dl3B1 ALA 59 HA 0.02 -0.00 0.46 -0.75 4.34 4.06 3dl3B1 ALA 59 HB3 0.17 0.03 0.12 -0.04 1.41 1.68 3dl3B1 THR 60 H 0.06 -0.03 0.23 -0.55 8.28 7.98 3dl3B1 THR 60 HA -0.02 0.26 0.85 -0.75 4.39 4.73 3dl3B1 THR 60 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 3dl3B1 THR 60 HG23 -0.04 0.05 -0.09 -0.04 1.22 1.10 3dl3B1 GLU 61 H 0.09 -0.03 0.17 -0.55 8.60 8.28 3dl3B1 GLU 61 HA 0.02 0.23 0.86 -0.75 4.29 4.65 3dl3B1 GLU 61 HB2 0.01 -0.04 0.00 -0.04 2.09 2.02 3dl3B1 GLU 61 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 3dl3B1 GLU 61 HG2 -0.01 -0.06 0.00 -0.04 2.34 2.24 3dl3B1 GLU 61 HG3 -0.03 0.19 -0.06 -0.04 2.34 2.41 3dl3B1 PRO 62 HA -0.74 0.13 0.54 -0.51 4.44 3.86 3dl3B1 PRO 62 HB2 -0.08 -0.03 -0.04 -0.04 2.28 2.09 3dl3B1 PRO 62 HB3 -0.32 0.12 0.11 -0.04 2.02 1.89 3dl3B1 PRO 62 HG2 -0.24 0.02 0.02 -0.04 2.03 1.79 3dl3B1 PRO 62 HG3 -0.64 0.08 -0.06 -0.04 2.03 1.36 3dl3B1 PRO 62 HD2 -0.10 0.07 0.16 -0.04 3.68 3.78 3dl3B1 PRO 62 HD3 -0.07 0.22 0.18 -0.04 3.65 3.93 3dl3B1 GLU 63 H -0.15 0.48 0.34 -0.55 8.60 8.73 3dl3B1 GLU 63 HA -0.01 0.17 0.83 -0.75 4.29 4.53 3dl3B1 GLU 63 HB2 0.06 0.01 0.11 -0.04 2.09 2.23 3dl3B1 GLU 63 HB3 0.04 -0.06 0.08 -0.04 1.99 2.01 3dl3B1 GLU 63 HG2 0.10 -0.15 -0.20 -0.04 2.34 2.05 3dl3B1 GLU 63 HG3 0.16 0.07 -0.34 -0.04 2.34 2.20 3dl3B1 ILE 64 H -0.04 0.25 0.14 -0.55 8.25 8.06 3dl3B1 ILE 64 HA 0.03 0.13 0.55 -0.75 4.18 4.14 3dl3B1 ILE 64 HB 0.08 0.12 -0.14 -0.04 1.89 1.91 3dl3B1 ILE 64 HG12 0.08 0.00 -0.34 -0.04 1.49 1.20 3dl3B1 ILE 64 HG13 0.02 0.02 0.04 -0.04 1.21 1.25 3dl3B1 ILE 64 HG23 0.25 -0.03 -0.06 -0.04 0.93 1.06 3dl3B1 ILE 64 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 3dl3B1 LYS 65 H 0.01 0.27 0.13 -0.55 8.42 8.28 3dl3B1 LYS 65 HA -0.10 0.42 1.02 -0.75 4.32 4.90 3dl3B1 LYS 65 HB2 0.03 0.02 -0.06 -0.04 1.87 1.82 3dl3B1 LYS 65 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 3dl3B1 LYS 65 HG2 -0.11 -0.06 -0.31 -0.04 1.46 0.94 3dl3B1 LYS 65 HG3 -0.43 0.06 -0.09 -0.04 1.46 0.96 3dl3B1 LYS 65 HD2 0.19 0.02 -0.07 -0.04 1.69 1.78 3dl3B1 LYS 65 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 3dl3B1 LYS 65 HE2 -0.08 -0.00 -0.11 -0.04 2.99 2.76 3dl3B1 LYS 65 HE3 0.05 -0.01 -0.07 -0.04 2.99 2.92 3dl3B1 VAL 66 H -0.04 0.67 0.27 -0.55 8.24 8.60 3dl3B1 VAL 66 HA -0.05 0.12 0.88 -0.75 4.13 4.33 3dl3B1 VAL 66 HB -0.04 0.03 -0.13 -0.04 2.12 1.95 3dl3B1 VAL 66 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 3dl3B1 VAL 66 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.69 3dl3B1 VAL 67 H -0.05 0.17 0.14 -0.55 8.24 7.95 3dl3B1 VAL 67 HA -0.06 0.13 0.86 -0.75 4.13 4.31 3dl3B1 VAL 67 HB -0.03 0.01 -0.05 -0.04 2.12 2.00 3dl3B1 VAL 67 HG13 -0.05 -0.00 -0.07 -0.04 0.97 0.81 3dl3B1 VAL 67 HG23 -0.03 -0.01 -0.00 -0.04 0.95 0.87 3dl3B1 ILE 68 H -0.03 0.73 0.28 -0.55 8.25 8.68 3dl3B1 ILE 68 HA -0.04 0.14 0.87 -0.75 4.18 4.39 3dl3B1 ILE 68 HB -0.00 -0.08 0.10 -0.04 1.89 1.87 3dl3B1 ILE 68 HG12 -0.07 0.00 -0.27 -0.04 1.49 1.11 3dl3B1 ILE 68 HG13 -0.02 0.12 -0.08 -0.04 1.21 1.19 3dl3B1 ILE 68 HG23 -0.00 0.05 -0.25 -0.04 0.93 0.68 3dl3B1 ILE 68 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 3dl3B1 ASN 69 H -0.02 0.16 0.06 -0.55 8.53 8.18 3dl3B1 ASN 69 HA 0.01 0.22 0.84 -0.75 4.76 5.07 3dl3B1 ASN 69 HB2 -0.01 0.04 -0.02 -0.04 2.88 2.85 3dl3B1 ASN 69 HB3 0.00 -0.01 0.10 -0.04 2.79 2.84 3dl3B1 ASN 69 HD21 -0.02 -0.01 -0.08 -0.04 7.03 6.87 3dl3B1 ASN 69 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.68 3dl3B1 ALA 70 H 0.02 0.15 0.14 -0.55 8.40 8.16 3dl3B1 ALA 70 HA 0.06 0.24 0.27 -0.75 4.34 4.16 3dl3B1 ALA 70 HB3 0.02 -0.04 0.17 -0.04 1.41 1.52 3dl3B1 GLY 71 H 0.07 0.69 0.38 -0.55 8.43 9.03 3dl3B1 GLY 71 HA2 0.06 -0.04 0.39 -0.51 4.01 3.92 3dl3B1 GLY 71 HA3 0.03 0.08 0.77 -0.51 4.01 4.38 3dl3B1 GLN 72 H 0.05 0.45 0.08 -0.55 8.47 8.50 3dl3B1 GLN 72 HA -0.04 0.16 0.97 -0.75 4.36 4.70 3dl3B1 GLN 72 HB2 -0.04 -0.00 0.02 -0.04 2.15 2.09 3dl3B1 GLN 72 HB3 -0.14 -0.03 0.15 -0.04 2.02 1.96 3dl3B1 GLN 72 HG2 -0.06 0.04 -0.21 -0.04 2.40 2.13 3dl3B1 GLN 72 HG3 -0.02 0.10 -0.40 -0.04 2.39 2.03 3dl3B1 GLN 72 HE21 -0.06 -0.03 -0.00 -0.04 6.97 6.84 3dl3B1 GLN 72 HE22 -0.06 0.02 -0.04 -0.04 7.69 7.58 3dl3B1 PHE 73 H -0.37 0.30 0.26 -0.55 8.34 7.98 3dl3B1 PHE 73 HA 0.01 0.29 0.84 -0.75 4.62 5.01 3dl3B1 PHE 73 HB2 0.02 0.08 -0.16 -0.04 3.15 3.05 3dl3B1 PHE 73 HB3 0.03 -0.03 -0.20 -0.04 3.06 2.82 3dl3B1 PHE 73 HD2 -0.03 0.01 -0.35 -0.04 7.28 6.87 3dl3B1 PHE 73 HE2 -0.09 -0.01 -0.08 -0.04 7.38 7.16 3dl3B1 PHE 73 HZ -0.10 -0.01 -0.05 -0.04 7.32 7.13 3dl3B1 ALA 74 H 0.14 0.51 0.30 -0.55 8.40 8.81 3dl3B1 ALA 74 HA -0.10 0.13 0.77 -0.75 4.34 4.38 3dl3B1 ALA 74 HB3 -0.20 0.02 -0.03 -0.04 1.41 1.15 3dl3B1 THR 75 H -0.06 0.19 0.11 -0.55 8.28 7.96 3dl3B1 THR 75 HA 0.03 0.21 0.96 -0.75 4.39 4.83 3dl3B1 THR 75 HB -0.04 -0.01 -0.20 -0.04 4.32 4.04 3dl3B1 THR 75 HG23 -0.04 -0.02 -0.15 -0.04 1.22 0.98 3dl3B1 SER 76 H 0.09 0.49 0.16 -0.55 8.46 8.65 3dl3B1 SER 76 HA -0.04 0.23 0.86 -0.75 4.49 4.78 3dl3B1 SER 76 HB2 -0.06 0.01 0.02 -0.04 3.95 3.88 3dl3B1 SER 76 HB3 0.08 -0.17 0.18 -0.04 3.93 3.98 3dl3B1 PRO 77 HA -0.07 0.05 0.39 -0.51 4.44 4.30 3dl3B1 PRO 77 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.23 3dl3B1 PRO 77 HB3 0.00 0.04 0.06 -0.04 2.02 2.09 3dl3B1 PRO 77 HG2 -0.26 0.04 0.05 -0.04 2.03 1.82 3dl3B1 PRO 77 HG3 0.02 0.09 -0.01 -0.04 2.03 2.09 3dl3B1 PRO 77 HD2 -0.10 0.06 0.17 -0.04 3.68 3.77 3dl3B1 PRO 77 HD3 -0.07 0.32 0.26 -0.04 3.65 4.12 3dl3B1 PRO 78 HA -0.03 0.14 0.49 -0.51 4.44 4.53 3dl3B1 PRO 78 HB2 -0.06 -0.02 0.10 -0.04 2.28 2.26 3dl3B1 PRO 78 HB3 -0.02 0.01 -0.03 -0.04 2.02 1.94 3dl3B1 PRO 78 HG2 -0.39 -0.02 -0.01 -0.04 2.03 1.56 3dl3B1 PRO 78 HG3 -0.54 0.08 -0.19 -0.04 2.03 1.33 3dl3B1 PRO 78 HD2 -0.39 0.07 0.15 -0.04 3.68 3.47 3dl3B1 PRO 78 HD3 -1.65 0.06 0.11 -0.04 3.65 2.13 3dl3B1 GLN 79 H 0.04 0.24 0.02 -0.55 8.47 8.23 3dl3B1 GLN 79 HA -0.02 0.21 0.34 -0.75 4.36 4.15 3dl3B1 GLN 79 HB2 0.11 0.20 0.04 -0.04 2.15 2.45 3dl3B1 GLN 79 HB3 0.10 -0.10 0.14 -0.04 2.02 2.12 3dl3B1 GLN 79 HG2 0.03 0.01 -0.20 -0.04 2.40 2.19 3dl3B1 GLN 79 HG3 0.05 0.00 -0.47 -0.04 2.39 1.93 3dl3B1 GLN 79 HE21 0.07 -0.03 0.01 -0.04 6.97 6.97 3dl3B1 GLN 79 HE22 0.07 0.01 0.01 -0.04 7.69 7.75 3dl3B1 TYR 80 H 0.22 0.44 -0.48 -0.55 8.29 7.92 3dl3B1 TYR 80 HA 0.24 0.05 0.55 -0.75 4.56 4.64 3dl3B1 TYR 80 HB2 0.11 0.01 -0.07 -0.04 3.06 3.07 3dl3B1 TYR 80 HB3 0.14 0.00 0.06 -0.04 2.98 3.14 3dl3B1 TYR 80 HD2 0.20 -0.04 -0.07 -0.04 7.15 7.20 3dl3B1 TYR 80 HE2 0.22 -0.08 -0.03 -0.04 6.85 6.92 3dl3B1 TRP 81 H 0.13 0.13 0.16 -0.55 7.97 7.84 3dl3B1 TRP 81 HA -0.07 0.22 0.66 -0.75 4.62 4.67 3dl3B1 TRP 81 HB2 -0.07 -0.06 -0.07 -0.04 3.23 2.99 3dl3B1 TRP 81 HB3 -0.02 0.06 -0.12 -0.04 3.23 3.11 3dl3B1 TRP 81 HD1 -0.05 0.10 0.06 -0.04 7.22 7.29 3dl3B1 TRP 81 HE1 -0.04 -0.02 0.01 -0.04 10.20 10.11 3dl3B1 TRP 81 HE3 -1.00 0.06 -0.27 -0.04 7.59 6.33 3dl3B1 TRP 81 HZ2 -0.09 -0.04 -0.02 -0.04 7.44 7.25 3dl3B1 TRP 81 HZ3 -0.47 0.20 -0.08 -0.04 7.13 6.73 3dl3B1 TRP 81 HH2 -0.16 -0.02 -0.00 -0.04 7.19 6.97 3dl3B1 HIS 82 H -0.20 0.74 0.44 -0.55 8.41 8.84 3dl3B1 HIS 82 HA 0.33 0.06 0.61 -0.75 4.63 4.88 3dl3B1 HIS 82 HB2 -0.57 0.01 0.13 -0.04 3.26 2.80 3dl3B1 HIS 82 HB3 0.03 -0.00 -0.10 -0.04 3.20 3.09 3dl3B1 HIS 82 HD2 0.06 -0.04 -0.25 -0.04 6.97 6.70 3dl3B1 HIS 82 HE1 0.03 -0.13 -0.08 -0.04 7.75 7.52 3dl3B1 ARG 83 H 0.10 0.54 0.35 -0.55 8.46 8.89 3dl3B1 ARG 83 HA 0.10 0.28 0.67 -0.75 4.34 4.63 3dl3B1 ARG 83 HB2 0.12 -0.03 -0.31 -0.04 1.90 1.64 3dl3B1 ARG 83 HB3 0.24 -0.09 -0.03 -0.04 1.80 1.87 3dl3B1 ARG 83 HG2 0.14 0.02 -0.21 -0.04 1.67 1.58 3dl3B1 ARG 83 HG3 0.12 0.15 -0.29 -0.04 1.67 1.60 3dl3B1 ARG 83 HD2 0.04 0.08 0.00 -0.04 3.22 3.31 3dl3B1 ARG 83 HD3 0.02 -0.11 -0.11 -0.04 3.22 2.97 3dl3B1 ILE 84 H 0.15 0.39 0.16 -0.55 8.25 8.40 3dl3B1 ILE 84 HA 0.11 0.36 1.23 -0.75 4.18 5.12 3dl3B1 ILE 84 HB 0.00 -0.05 -0.08 -0.04 1.89 1.72 3dl3B1 ILE 84 HG12 0.14 0.29 -0.01 -0.04 1.49 1.87 3dl3B1 ILE 84 HG13 0.04 -0.07 -0.41 -0.04 1.21 0.73 3dl3B1 ILE 84 HG23 0.24 -0.00 -0.20 -0.04 0.93 0.93 3dl3B1 ILE 84 HD13 -0.05 -0.03 -0.20 -0.04 0.88 0.55 3dl3B1 GLU 85 H 0.06 0.53 0.33 -0.55 8.60 8.97 3dl3B1 GLU 85 HA 0.08 0.16 0.87 -0.75 4.29 4.65 3dl3B1 GLU 85 HB2 0.15 -0.03 0.12 -0.04 2.09 2.28 3dl3B1 GLU 85 HB3 0.10 0.00 -0.02 -0.04 1.99 2.03 3dl3B1 GLU 85 HG2 0.11 0.05 0.01 -0.04 2.34 2.47 3dl3B1 GLU 85 HG3 0.22 0.04 -0.31 -0.04 2.34 2.25 3dl3B1 LEU 86 H 0.05 0.19 0.13 -0.55 8.37 8.20 3dl3B1 LEU 86 HA -0.00 0.23 1.04 -0.75 4.35 4.87 3dl3B1 LEU 86 HB2 0.08 -0.00 -0.05 -0.04 1.64 1.63 3dl3B1 LEU 86 HB3 0.09 0.01 0.02 -0.04 1.64 1.72 3dl3B1 LEU 86 HG 0.07 0.01 -0.13 -0.04 1.64 1.55 3dl3B1 LEU 86 HD13 0.29 0.00 -0.26 -0.04 0.93 0.93 3dl3B1 LEU 86 HD23 -0.21 0.01 -0.34 -0.04 0.89 0.31 3dl3B1 SER 87 H 0.03 0.39 0.35 -0.55 8.46 8.69 3dl3B1 SER 87 HA 0.04 0.14 0.66 -0.75 4.49 4.57 3dl3B1 SER 87 HB2 0.03 -0.01 0.16 -0.04 3.95 4.09 3dl3B1 SER 87 HB3 0.02 0.14 0.20 -0.04 3.93 4.25 3dl3B1 ASP 88 H 0.03 0.17 0.18 -0.55 8.40 8.23 3dl3B1 ASP 88 HA 0.05 0.10 0.37 -0.75 4.63 4.39 3dl3B1 ASP 88 HB2 0.03 -0.03 0.11 -0.04 2.71 2.77 3dl3B1 ASP 88 HB3 0.03 0.04 0.07 -0.04 2.70 2.81 3dl3B1 ASP 89 H 0.04 -0.03 -0.36 -0.55 8.40 7.50 3dl3B1 ASP 89 HA 0.04 0.26 0.89 -0.75 4.63 5.06 3dl3B1 ASP 89 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 3dl3B1 ASP 89 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.65 3dl3B1 ALA 90 H 0.07 0.51 -0.19 -0.55 8.40 8.24 3dl3B1 ALA 90 HA 0.09 0.24 0.44 -0.75 4.34 4.36 3dl3B1 ALA 90 HB3 0.12 -0.07 0.06 -0.04 1.41 1.49 3dl3B1 GLN 91 H 0.16 0.63 0.22 -0.55 8.47 8.95 3dl3B1 GLN 91 HA 0.17 0.27 0.78 -0.75 4.36 4.82 3dl3B1 GLN 91 HB2 -0.02 0.01 -0.09 -0.04 2.15 2.01 3dl3B1 GLN 91 HB3 -0.06 0.07 0.22 -0.04 2.02 2.21 3dl3B1 GLN 91 HG2 -0.35 0.00 -0.13 -0.04 2.40 1.89 3dl3B1 GLN 91 HG3 -0.15 -0.03 -0.01 -0.04 2.39 2.16 3dl3B1 GLN 91 HE21 -0.84 -0.04 -0.04 -0.04 6.97 6.01 3dl3B1 GLN 91 HE22 -2.43 -0.01 -0.08 -0.04 7.69 5.12 3dl3B1 PHE 92 H 0.24 0.42 0.30 -0.55 8.34 8.74 3dl3B1 PHE 92 HA 0.26 0.28 1.06 -0.75 4.62 5.46 3dl3B1 PHE 92 HB2 0.17 0.12 -0.02 -0.04 3.15 3.37 3dl3B1 PHE 92 HB3 0.15 -0.06 -0.24 -0.04 3.06 2.86 3dl3B1 PHE 92 HD2 0.18 0.01 -0.25 -0.04 7.28 7.18 3dl3B1 PHE 92 HE2 0.21 -0.02 -0.26 -0.04 7.38 7.28 3dl3B1 PHE 92 HZ 0.14 0.00 -0.18 -0.04 7.32 7.24 3dl3B1 ASN 93 H 0.27 0.58 0.40 -0.55 8.53 9.22 3dl3B1 ASN 93 HA -0.29 0.19 0.67 -0.75 4.76 4.58 3dl3B1 ASN 93 HB2 -0.44 0.19 -0.15 -0.04 2.88 2.45 3dl3B1 ASN 93 HB3 -0.51 -0.06 -0.28 -0.04 2.79 1.90 3dl3B1 ASN 93 HD21 -0.16 -0.06 -0.25 -0.04 7.03 6.51 3dl3B1 ASN 93 HD22 -0.23 0.13 -0.13 -0.04 7.74 7.47 3dl3B1 ILE 94 H -0.06 0.19 0.16 -0.55 8.25 7.99 3dl3B1 ILE 94 HA -0.01 0.37 1.07 -0.75 4.18 4.85 3dl3B1 ILE 94 HB -0.07 -0.04 0.05 -0.04 1.89 1.78 3dl3B1 ILE 94 HG12 0.30 0.06 -0.26 -0.04 1.49 1.54 3dl3B1 ILE 94 HG13 0.33 -0.08 -0.35 -0.04 1.21 1.08 3dl3B1 ILE 94 HG23 -0.62 0.00 -0.34 -0.04 0.93 -0.07 3dl3B1 ILE 94 HD13 0.41 0.01 -0.14 -0.04 0.88 1.12 3dl3B1 ASN 95 H -0.10 0.63 0.25 -0.55 8.53 8.76 3dl3B1 ASN 95 HA -0.15 0.16 1.00 -0.75 4.76 5.02 3dl3B1 ASN 95 HB2 0.08 -0.00 0.17 -0.04 2.88 3.09 3dl3B1 ASN 95 HB3 -0.30 -0.00 -0.03 -0.04 2.79 2.42 3dl3B1 ASN 95 HD21 -0.07 0.01 -0.08 -0.04 7.03 6.85 3dl3B1 ASN 95 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 3dl3B1 PHE 96 H 0.11 0.62 0.28 -0.55 8.34 8.79 3dl3B1 PHE 96 HA 0.26 0.27 0.85 -0.75 4.62 5.25 3dl3B1 PHE 96 HB2 0.03 -0.05 0.25 -0.04 3.15 3.34 3dl3B1 PHE 96 HB3 0.11 -0.00 -0.00 -0.04 3.06 3.13 3dl3B1 PHE 96 HD2 0.10 0.13 -0.08 -0.04 7.28 7.39 3dl3B1 PHE 96 HE2 0.15 0.01 -0.09 -0.04 7.38 7.40 3dl3B1 PHE 96 HZ 0.16 0.02 -0.09 -0.04 7.32 7.37 3dl3B1 TRP 97 H 0.70 0.64 0.43 -0.55 7.97 9.20 3dl3B1 TRP 97 HA 0.22 0.16 0.87 -0.75 4.62 5.11 3dl3B1 TRP 97 HB2 0.46 -0.09 0.14 -0.04 3.23 3.70 3dl3B1 TRP 97 HB3 0.46 0.04 -0.04 -0.04 3.23 3.65 3dl3B1 TRP 97 HD1 0.08 0.28 0.11 -0.04 7.22 7.65 3dl3B1 TRP 97 HE1 -0.11 -0.01 -0.04 -0.04 10.20 10.00 3dl3B1 TRP 97 HE3 0.19 0.02 -0.47 -0.04 7.59 7.29 3dl3B1 TRP 97 HZ2 -0.13 -0.00 -0.08 -0.04 7.44 7.19 3dl3B1 TRP 97 HZ3 0.04 0.16 -0.12 -0.04 7.13 7.17 3dl3B1 TRP 97 HH2 -0.04 0.01 -0.06 -0.04 7.19 7.05 3dl3B1 SER 98 H 0.31 0.80 0.47 -0.55 8.46 9.50 3dl3B1 SER 98 HA -0.36 0.19 0.62 -0.75 4.49 4.19 3dl3B1 SER 98 HB2 0.05 0.02 -0.14 -0.04 3.95 3.84 3dl3B1 SER 98 HB3 -0.07 -0.00 -0.02 -0.04 3.93 3.80 3dl3B1 ASP 99 H -0.76 0.16 0.12 -0.55 8.40 7.38 3dl3B1 ASP 99 HA -0.31 0.23 0.73 -0.75 4.63 4.53 3dl3B1 ASP 99 HB2 -1.17 0.02 -0.11 -0.04 2.71 1.42 3dl3B1 ASP 99 HB3 -1.12 0.01 0.03 -0.04 2.70 1.58