============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 6 1.000 2.121 -48.698 7.475 -99.200 -91.000 HIS 9 0.900 4.313 -36.747 8.705 -99.200 -91.000 TRP 21 1.040 1.568 -22.731 -1.641 -99.200 -91.000 TRP6 21 1.020 3.266 -23.629 -0.271 -99.200 -91.000 PHE 24 1.000 -0.117 -19.245 6.866 -99.200 -91.000 TRP 32 1.040 0.447 -8.471 7.376 -99.200 -91.000 TRP6 32 1.020 1.992 -7.474 5.897 -99.200 -91.000 PHE 37 1.000 -0.893 -2.832 -2.541 -99.200 -91.000 PHE 38 1.000 -6.645 -3.484 -1.699 -99.200 -91.000 PHE 46 1.000 -9.208 8.745 -0.823 -99.200 -91.000 PHE 47 1.000 -5.601 11.670 6.083 -99.200 -91.000 HIS 72 0.900 -19.414 47.533 3.308 -99.200 -91.000 HIS 73 0.900 -23.882 52.270 -2.619 -99.200 -91.000 HIS 74 0.900 -20.510 52.854 5.449 -99.200 -91.000 HIS 75 0.900 -16.427 54.970 -1.986 -99.200 -91.000 HIS 76 0.900 -15.663 54.691 7.266 -99.200 -91.000 HIS 77 0.900 -11.709 60.134 1.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dw3A2 ALA 1 HA 0.01 -0.03 0.15 -0.75 4.34 3.72 2dw3A2 ALA 1 HB3 -0.00 -0.04 0.05 -0.04 1.41 1.37 2dw3A2 ASP 2 H 0.01 0.08 0.08 -0.55 8.40 8.02 2dw3A2 ASP 2 HA 0.03 0.10 0.44 -0.75 4.63 4.44 2dw3A2 ASP 2 HB2 0.05 -0.05 0.05 -0.04 2.71 2.71 2dw3A2 ASP 2 HB3 0.06 0.11 -0.09 -0.04 2.70 2.74 2dw3A2 LYS 3 H 0.01 -0.01 -0.12 -0.55 8.42 7.75 2dw3A2 LYS 3 HA -0.04 -0.03 0.33 -0.75 4.32 3.82 2dw3A2 LYS 3 HB2 0.03 0.11 0.11 -0.04 1.87 2.08 2dw3A2 LYS 3 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.75 2dw3A2 LYS 3 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.30 2dw3A2 LYS 3 HG3 -0.01 -0.10 -0.27 -0.04 1.46 1.04 2dw3A2 LYS 3 HD2 0.00 0.14 -0.12 -0.04 1.69 1.67 2dw3A2 LYS 3 HD3 0.01 0.15 -0.32 -0.04 1.68 1.48 2dw3A2 LYS 3 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 2dw3A2 LYS 3 HE3 0.00 -0.07 -0.04 -0.04 2.99 2.84 2dw3A2 THR 4 H 0.08 0.35 0.36 -0.55 8.28 8.52 2dw3A2 THR 4 HA 0.40 0.04 0.48 -0.75 4.39 4.56 2dw3A2 THR 4 HB 0.08 0.06 0.12 -0.04 4.32 4.54 2dw3A2 THR 4 HG23 0.10 0.01 0.12 -0.04 1.22 1.40 2dw3A2 ILE 5 H 0.05 0.12 0.12 -0.55 8.25 8.00 2dw3A2 ILE 5 HA -0.06 0.00 0.28 -0.75 4.18 3.65 2dw3A2 ILE 5 HB 0.01 -0.02 0.01 -0.04 1.89 1.86 2dw3A2 ILE 5 HG12 0.01 0.02 0.11 -0.04 1.49 1.59 2dw3A2 ILE 5 HG13 -0.03 -0.02 0.08 -0.04 1.21 1.20 2dw3A2 ILE 5 HG23 0.05 0.09 -0.21 -0.04 0.93 0.82 2dw3A2 ILE 5 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.85 2dw3A2 PHE 6 H 0.02 -0.06 -0.65 -0.55 8.34 7.09 2dw3A2 PHE 6 HA 0.01 0.18 0.67 -0.75 4.62 4.72 2dw3A2 PHE 6 HB2 0.00 -0.10 -0.01 -0.04 3.15 2.99 2dw3A2 PHE 6 HB3 0.00 0.30 -0.00 -0.04 3.06 3.31 2dw3A2 PHE 6 HD2 -0.00 0.01 -0.10 -0.04 7.28 7.15 2dw3A2 PHE 6 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.33 2dw3A2 PHE 6 HZ -0.00 0.02 -0.00 -0.04 7.32 7.30 2dw3A2 ASN 7 H -1.66 0.10 -0.01 -0.55 8.53 6.41 2dw3A2 ASN 7 HA -0.41 0.04 0.35 -0.75 4.76 3.98 2dw3A2 ASN 7 HB2 -0.13 0.06 -0.56 -0.04 2.88 2.20 2dw3A2 ASN 7 HB3 -0.04 -0.10 0.09 -0.04 2.79 2.70 2dw3A2 ASN 7 HD21 -0.26 -0.08 -0.01 -0.04 7.03 6.64 2dw3A2 ASN 7 HD22 -0.12 0.02 -0.03 -0.04 7.74 7.58 2dw3A2 ASP 8 H 0.10 0.60 -0.53 -0.55 8.40 8.02 2dw3A2 ASP 8 HA 0.12 -0.01 0.34 -0.75 4.63 4.33 2dw3A2 ASP 8 HB2 0.09 0.30 0.54 -0.04 2.71 3.60 2dw3A2 ASP 8 HB3 0.04 -0.02 0.06 -0.04 2.70 2.74 2dw3A2 HIS 9 H 0.12 0.19 0.11 -0.55 8.41 8.29 2dw3A2 HIS 9 HA 0.02 0.06 0.39 -0.75 4.63 4.34 2dw3A2 HIS 9 HB2 0.02 0.31 -0.19 -0.04 3.26 3.36 2dw3A2 HIS 9 HB3 0.01 -0.16 0.13 -0.04 3.20 3.13 2dw3A2 HIS 9 HD2 0.02 -0.01 0.08 -0.04 6.97 7.02 2dw3A2 HIS 9 HE1 0.01 0.03 -0.00 -0.04 7.75 7.74 2dw3A2 LEU 10 H 0.08 0.15 -0.87 -0.55 8.37 7.19 2dw3A2 LEU 10 HA 0.01 0.06 0.27 -0.75 4.35 3.94 2dw3A2 LEU 10 HB2 0.03 0.01 -0.39 -0.04 1.64 1.25 2dw3A2 LEU 10 HB3 -0.00 0.03 0.21 -0.04 1.64 1.84 2dw3A2 LEU 10 HG 0.01 -0.06 0.05 -0.04 1.64 1.60 2dw3A2 LEU 10 HD13 -0.01 0.02 0.13 -0.04 0.93 1.02 2dw3A2 LEU 10 HD23 0.02 0.00 0.02 -0.04 0.89 0.90 2dw3A2 ASN 11 H 0.06 0.02 -0.66 -0.55 8.53 7.41 2dw3A2 ASN 11 HA 0.01 0.00 0.32 -0.75 4.76 4.34 2dw3A2 ASN 11 HB2 -0.00 -0.00 -0.25 -0.04 2.88 2.59 2dw3A2 ASN 11 HB3 -0.02 0.17 0.04 -0.04 2.79 2.94 2dw3A2 ASN 11 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 2dw3A2 ASN 11 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2dw3A2 THR 12 H -0.03 0.14 0.08 -0.55 8.28 7.93 2dw3A2 THR 12 HA -0.04 0.03 0.33 -0.75 4.39 3.95 2dw3A2 THR 12 HB -0.04 -0.02 -0.33 -0.04 4.32 3.90 2dw3A2 THR 12 HG23 -0.05 0.09 -0.09 -0.04 1.22 1.14 2dw3A2 ASN 13 H -0.06 0.12 -1.35 -0.55 8.53 6.70 2dw3A2 ASN 13 HA -0.07 0.06 0.28 -0.75 4.76 4.28 2dw3A2 ASN 13 HB2 -0.08 0.06 -0.29 -0.04 2.88 2.52 2dw3A2 ASN 13 HB3 -0.07 -0.13 0.13 -0.04 2.79 2.68 2dw3A2 ASN 13 HD21 -0.14 -0.15 -0.18 -0.04 7.03 6.51 2dw3A2 ASN 13 HD22 -0.50 0.02 -0.01 -0.04 7.74 7.20 2dw3A2 PRO 14 HA -0.08 0.19 0.55 -0.51 4.44 4.59 2dw3A2 PRO 14 HB2 -0.04 0.03 -0.01 -0.04 2.28 2.22 2dw3A2 PRO 14 HB3 -0.06 0.10 0.04 -0.04 2.02 2.06 2dw3A2 PRO 14 HG2 -0.02 -0.07 0.14 -0.04 2.03 2.03 2dw3A2 PRO 14 HG3 -0.03 0.16 0.07 -0.04 2.03 2.19 2dw3A2 PRO 14 HD2 -0.03 0.03 0.18 -0.04 3.68 3.82 2dw3A2 PRO 14 HD3 -0.04 0.41 0.01 -0.04 3.65 3.99 2dw3A2 LYS 15 H -0.02 0.24 0.08 -0.55 8.42 8.16 2dw3A2 LYS 15 HA -0.00 0.11 0.43 -0.75 4.32 4.10 2dw3A2 LYS 15 HB2 -0.00 0.06 0.14 -0.04 1.87 2.02 2dw3A2 LYS 15 HB3 0.01 0.01 0.04 -0.04 1.79 1.80 2dw3A2 LYS 15 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 2dw3A2 LYS 15 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 2dw3A2 LYS 15 HD2 0.01 0.02 0.01 -0.04 1.69 1.70 2dw3A2 LYS 15 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 2dw3A2 LYS 15 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2dw3A2 LYS 15 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2dw3A2 THR 16 H -0.01 0.08 -0.31 -0.55 8.28 7.49 2dw3A2 THR 16 HA 0.04 0.10 0.46 -0.75 4.39 4.23 2dw3A2 THR 16 HB 0.02 0.07 -0.07 -0.04 4.32 4.30 2dw3A2 THR 16 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 2dw3A2 ASN 17 H -0.01 0.26 -0.30 -0.55 8.53 7.93 2dw3A2 ASN 17 HA 0.18 0.04 0.43 -0.75 4.76 4.66 2dw3A2 ASN 17 HB2 -0.09 0.23 0.24 -0.04 2.88 3.22 2dw3A2 ASN 17 HB3 -0.17 0.02 0.22 -0.04 2.79 2.82 2dw3A2 ASN 17 HD21 -0.62 0.01 -0.39 -0.04 7.03 5.99 2dw3A2 ASN 17 HD22 -2.04 -0.01 -0.05 -0.04 7.74 5.59 2dw3A2 LEU 18 H -0.03 0.64 -0.04 -0.55 8.37 8.39 2dw3A2 LEU 18 HA -0.01 0.03 0.42 -0.75 4.35 4.04 2dw3A2 LEU 18 HB2 -0.04 0.20 0.18 -0.04 1.64 1.93 2dw3A2 LEU 18 HB3 0.01 0.01 0.07 -0.04 1.64 1.69 2dw3A2 LEU 18 HG -0.04 -0.01 0.06 -0.04 1.64 1.61 2dw3A2 LEU 18 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 2dw3A2 LEU 18 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 2dw3A2 ARG 19 H 0.07 0.48 -0.18 -0.55 8.46 8.27 2dw3A2 ARG 19 HA 0.09 0.01 0.44 -0.75 4.34 4.12 2dw3A2 ARG 19 HB2 0.05 0.12 0.19 -0.04 1.90 2.23 2dw3A2 ARG 19 HB3 0.08 0.02 0.16 -0.04 1.80 2.02 2dw3A2 ARG 19 HG2 0.05 -0.00 0.01 -0.04 1.67 1.68 2dw3A2 ARG 19 HG3 0.07 -0.04 -0.09 -0.04 1.67 1.57 2dw3A2 ARG 19 HD2 0.05 -0.01 0.06 -0.04 3.22 3.29 2dw3A2 ARG 19 HD3 0.04 0.01 0.02 -0.04 3.22 3.25 2dw3A2 LEU 20 H 0.16 0.64 -0.10 -0.55 8.37 8.52 2dw3A2 LEU 20 HA 0.20 -0.03 0.43 -0.75 4.35 4.19 2dw3A2 LEU 20 HB2 0.15 0.26 0.21 -0.04 1.64 2.22 2dw3A2 LEU 20 HB3 0.25 0.04 0.06 -0.04 1.64 1.95 2dw3A2 LEU 20 HG 0.15 -0.07 0.08 -0.04 1.64 1.75 2dw3A2 LEU 20 HD13 0.14 -0.00 0.03 -0.04 0.93 1.06 2dw3A2 LEU 20 HD23 -0.10 -0.00 -0.01 -0.04 0.89 0.73 2dw3A2 TRP 21 H 0.46 0.60 -0.27 -0.55 7.97 8.21 2dw3A2 TRP 21 HA 0.03 -0.01 0.43 -0.75 4.62 4.32 2dw3A2 TRP 21 HB2 0.01 0.29 0.26 -0.04 3.23 3.74 2dw3A2 TRP 21 HB3 0.02 -0.03 0.05 -0.04 3.23 3.23 2dw3A2 TRP 21 HD1 0.00 -0.01 -0.02 -0.04 7.22 7.15 2dw3A2 TRP 21 HE1 -0.01 -0.01 -0.00 -0.04 10.20 10.13 2dw3A2 TRP 21 HE3 -0.03 0.15 0.09 -0.04 7.59 7.76 2dw3A2 TRP 21 HZ2 -0.04 -0.00 -0.00 -0.04 7.44 7.36 2dw3A2 TRP 21 HZ3 -0.07 -0.02 0.01 -0.04 7.13 7.01 2dw3A2 TRP 21 HH2 -0.06 -0.01 -0.00 -0.04 7.19 7.08 2dw3A2 VAL 22 H 0.26 0.63 0.05 -0.55 8.24 8.63 2dw3A2 VAL 22 HA 0.13 0.01 0.43 -0.75 4.13 3.94 2dw3A2 VAL 22 HB 0.10 0.05 0.15 -0.04 2.12 2.37 2dw3A2 VAL 22 HG13 0.06 -0.02 -0.02 -0.04 0.97 0.96 2dw3A2 VAL 22 HG23 0.11 0.04 0.09 -0.04 0.95 1.15 2dw3A2 ALA 23 H 0.12 0.69 -0.08 -0.55 8.40 8.59 2dw3A2 ALA 23 HA 0.03 -0.00 0.44 -0.75 4.34 4.06 2dw3A2 ALA 23 HB3 0.07 0.06 0.11 -0.04 1.41 1.62 2dw3A2 PHE 24 H 0.22 0.71 0.00 -0.55 8.34 8.72 2dw3A2 PHE 24 HA -0.05 -0.07 0.47 -0.75 4.62 4.22 2dw3A2 PHE 24 HB2 -0.13 0.46 0.26 -0.04 3.15 3.70 2dw3A2 PHE 24 HB3 -0.19 -0.02 -0.01 -0.04 3.06 2.80 2dw3A2 PHE 24 HD2 -0.10 0.01 0.06 -0.04 7.28 7.22 2dw3A2 PHE 24 HE2 -0.08 -0.01 0.02 -0.04 7.38 7.28 2dw3A2 PHE 24 HZ -0.06 0.00 0.01 -0.04 7.32 7.23 2dw3A2 GLN 25 H 0.07 0.64 -0.17 -0.55 8.47 8.47 2dw3A2 GLN 25 HA 0.01 -0.01 0.44 -0.75 4.36 4.05 2dw3A2 GLN 25 HB2 0.02 0.35 0.20 -0.04 2.15 2.68 2dw3A2 GLN 25 HB3 0.05 -0.01 0.11 -0.04 2.02 2.14 2dw3A2 GLN 25 HG2 0.04 -0.02 -0.03 -0.04 2.40 2.35 2dw3A2 GLN 25 HG3 -0.00 -0.05 0.07 -0.04 2.39 2.36 2dw3A2 GLN 25 HE21 -0.16 -0.02 0.01 -0.04 6.97 6.76 2dw3A2 GLN 25 HE22 -0.09 -0.02 -0.00 -0.04 7.69 7.53 2dw3A2 MET 26 H 0.04 0.70 0.03 -0.55 8.47 8.69 2dw3A2 MET 26 HA 0.02 0.01 0.50 -0.75 4.52 4.30 2dw3A2 MET 26 HB2 0.03 0.29 0.24 -0.04 2.15 2.67 2dw3A2 MET 26 HB3 0.01 -0.01 0.03 -0.04 2.03 2.02 2dw3A2 MET 26 HG2 0.01 -0.03 0.06 -0.04 2.63 2.63 2dw3A2 MET 26 HG3 0.03 -0.02 0.06 -0.04 2.56 2.58 2dw3A2 MET 26 HE3 0.02 -0.00 0.01 -0.04 2.10 2.08 2dw3A2 MET 27 H -0.02 0.64 0.05 -0.55 8.47 8.60 2dw3A2 MET 27 HA -0.02 0.04 0.47 -0.75 4.52 4.25 2dw3A2 MET 27 HB2 -0.07 0.20 0.23 -0.04 2.15 2.46 2dw3A2 MET 27 HB3 -0.16 -0.08 0.13 -0.04 2.03 1.87 2dw3A2 MET 27 HG2 -0.04 -0.01 0.06 -0.04 2.63 2.59 2dw3A2 MET 27 HG3 -0.08 -0.01 0.02 -0.04 2.56 2.46 2dw3A2 MET 27 HE3 -0.03 -0.00 -0.00 -0.04 2.10 2.03 2dw3A2 LYS 28 H -0.11 0.32 0.11 -0.55 8.42 8.19 2dw3A2 LYS 28 HA 0.00 -0.05 0.49 -0.75 4.32 4.01 2dw3A2 LYS 28 HB2 -0.18 0.05 0.30 -0.04 1.87 1.99 2dw3A2 LYS 28 HB3 0.04 0.02 0.03 -0.04 1.79 1.84 2dw3A2 LYS 28 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.45 2dw3A2 LYS 28 HG3 -0.03 -0.07 0.14 -0.04 1.46 1.45 2dw3A2 LYS 28 HD2 -1.02 0.01 0.08 -0.04 1.69 0.73 2dw3A2 LYS 28 HD3 -0.13 -0.00 0.04 -0.04 1.68 1.55 2dw3A2 LYS 28 HE2 -0.24 0.01 0.01 -0.04 2.99 2.73 2dw3A2 LYS 28 HE3 -0.13 -0.03 0.01 -0.04 2.99 2.80 2dw3A2 GLY 29 H 0.03 0.38 -0.30 -0.55 8.43 7.99 2dw3A2 GLY 29 HA2 0.11 -0.08 0.45 -0.51 4.01 3.97 2dw3A2 GLY 29 HA3 0.06 0.31 0.44 -0.51 4.01 4.31 2dw3A2 ALA 30 H 0.04 0.48 0.02 -0.55 8.40 8.40 2dw3A2 ALA 30 HA 0.06 -0.02 0.39 -0.75 4.34 4.02 2dw3A2 ALA 30 HB3 0.01 0.06 0.15 -0.04 1.41 1.59 2dw3A2 GLY 31 H 0.05 0.48 -0.34 -0.55 8.43 8.07 2dw3A2 GLY 31 HA2 0.03 0.01 0.44 -0.51 4.01 3.99 2dw3A2 GLY 31 HA3 0.06 0.07 0.37 -0.51 4.01 4.01 2dw3A2 TRP 32 H 0.26 0.36 0.16 -0.55 7.97 8.20 2dw3A2 TRP 32 HA 0.03 -0.01 0.46 -0.75 4.62 4.34 2dw3A2 TRP 32 HB2 0.01 -0.01 0.24 -0.04 3.23 3.43 2dw3A2 TRP 32 HB3 0.03 0.00 0.24 -0.04 3.23 3.46 2dw3A2 TRP 32 HD1 0.01 0.00 0.05 -0.04 7.22 7.24 2dw3A2 TRP 32 HE1 0.02 0.01 0.01 -0.04 10.20 10.20 2dw3A2 TRP 32 HE3 0.05 0.03 -0.13 -0.04 7.59 7.50 2dw3A2 TRP 32 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.43 2dw3A2 TRP 32 HZ3 0.06 0.01 -0.03 -0.04 7.13 7.12 2dw3A2 TRP 32 HH2 0.03 0.01 -0.02 -0.04 7.19 7.17 2dw3A2 ALA 33 H 0.44 0.39 0.14 -0.55 8.40 8.83 2dw3A2 ALA 33 HA 0.27 -0.07 0.41 -0.75 4.34 4.20 2dw3A2 ALA 33 HB3 0.22 0.09 0.13 -0.04 1.41 1.80 2dw3A2 GLY 34 H 0.16 0.33 -0.60 -0.55 8.43 7.78 2dw3A2 GLY 34 HA2 0.50 -0.10 0.44 -0.51 4.01 4.34 2dw3A2 GLY 34 HA3 0.11 0.42 0.42 -0.51 4.01 4.45 2dw3A2 GLY 35 H 0.02 0.72 0.02 -0.55 8.43 8.64 2dw3A2 GLY 35 HA2 0.00 -0.01 0.47 -0.51 4.01 3.97 2dw3A2 GLY 35 HA3 -0.08 0.05 0.40 -0.51 4.01 3.87 2dw3A2 VAL 36 H -0.32 0.64 0.10 -0.55 8.24 8.11 2dw3A2 VAL 36 HA -0.23 -0.01 0.44 -0.75 4.13 3.58 2dw3A2 VAL 36 HB -0.56 0.00 0.09 -0.04 2.12 1.61 2dw3A2 VAL 36 HG13 -0.32 -0.02 -0.01 -0.04 0.97 0.58 2dw3A2 VAL 36 HG23 -1.31 0.06 0.07 -0.04 0.95 -0.27 2dw3A2 PHE 37 H 0.07 0.48 -0.03 -0.55 8.34 8.30 2dw3A2 PHE 37 HA -0.10 -0.02 0.44 -0.75 4.62 4.18 2dw3A2 PHE 37 HB2 -0.04 -0.02 0.22 -0.04 3.15 3.27 2dw3A2 PHE 37 HB3 -0.13 0.01 0.22 -0.04 3.06 3.11 2dw3A2 PHE 37 HD2 -0.43 0.01 -0.11 -0.04 7.28 6.71 2dw3A2 PHE 37 HE2 -0.19 -0.01 -0.02 -0.04 7.38 7.12 2dw3A2 PHE 37 HZ -0.10 -0.01 -0.01 -0.04 7.32 7.16 2dw3A2 PHE 38 H 0.42 0.45 0.07 -0.55 8.34 8.73 2dw3A2 PHE 38 HA 0.13 -0.03 0.45 -0.75 4.62 4.42 2dw3A2 PHE 38 HB2 0.04 0.35 0.24 -0.04 3.15 3.74 2dw3A2 PHE 38 HB3 0.04 -0.07 0.06 -0.04 3.06 3.04 2dw3A2 PHE 38 HD2 0.08 0.09 0.17 -0.04 7.28 7.58 2dw3A2 PHE 38 HE2 0.00 -0.02 0.00 -0.04 7.38 7.33 2dw3A2 PHE 38 HZ -0.03 -0.02 0.00 -0.04 7.32 7.23 2dw3A2 GLY 39 H 0.13 0.48 -0.12 -0.55 8.43 8.37 2dw3A2 GLY 39 HA2 0.02 -0.05 0.44 -0.51 4.01 3.91 2dw3A2 GLY 39 HA3 -0.01 0.19 0.43 -0.51 4.01 4.11 2dw3A2 THR 40 H -0.06 0.60 0.06 -0.55 8.28 8.33 2dw3A2 THR 40 HA -0.04 -0.03 0.47 -0.75 4.39 4.04 2dw3A2 THR 40 HB -0.14 0.14 0.23 -0.04 4.32 4.50 2dw3A2 THR 40 HG23 -0.07 -0.04 -0.01 -0.04 1.22 1.06 2dw3A2 LEU 41 H -0.16 0.66 -0.03 -0.55 8.37 8.30 2dw3A2 LEU 41 HA -0.12 -0.04 0.45 -0.75 4.35 3.90 2dw3A2 LEU 41 HB2 -0.41 0.47 0.26 -0.04 1.64 1.92 2dw3A2 LEU 41 HB3 -0.14 -0.02 0.03 -0.04 1.64 1.47 2dw3A2 LEU 41 HG -0.15 -0.06 0.05 -0.04 1.64 1.44 2dw3A2 LEU 41 HD13 -0.31 -0.01 0.04 -0.04 0.93 0.61 2dw3A2 LEU 41 HD23 -0.45 -0.01 -0.01 -0.04 0.89 0.38 2dw3A2 LEU 42 H 0.00 0.68 -0.14 -0.55 8.37 8.36 2dw3A2 LEU 42 HA 0.13 -0.03 0.48 -0.75 4.35 4.17 2dw3A2 LEU 42 HB2 0.05 0.50 0.28 -0.04 1.64 2.42 2dw3A2 LEU 42 HB3 -0.07 -0.01 0.05 -0.04 1.64 1.58 2dw3A2 LEU 42 HG -0.14 -0.08 0.10 -0.04 1.64 1.48 2dw3A2 LEU 42 HD13 0.14 -0.02 0.04 -0.04 0.93 1.05 2dw3A2 LEU 42 HD23 -0.18 -0.01 0.00 -0.04 0.89 0.66 2dw3A2 LEU 43 H 0.02 0.59 -0.14 -0.55 8.37 8.30 2dw3A2 LEU 43 HA 0.09 0.01 0.51 -0.75 4.35 4.20 2dw3A2 LEU 43 HB2 0.05 0.20 0.27 -0.04 1.64 2.12 2dw3A2 LEU 43 HB3 0.15 -0.05 0.01 -0.04 1.64 1.71 2dw3A2 LEU 43 HG 0.07 -0.04 0.02 -0.04 1.64 1.65 2dw3A2 LEU 43 HD13 0.26 -0.02 0.04 -0.04 0.93 1.17 2dw3A2 LEU 43 HD23 -0.01 -0.04 0.05 -0.04 0.89 0.86 2dw3A2 ILE 44 H 0.06 0.76 0.09 -0.55 8.25 8.60 2dw3A2 ILE 44 HA 0.12 0.01 0.47 -0.75 4.18 4.01 2dw3A2 ILE 44 HB 0.02 -0.05 0.04 -0.04 1.89 1.85 2dw3A2 ILE 44 HG12 -0.04 -0.04 -0.04 -0.04 1.49 1.33 2dw3A2 ILE 44 HG13 0.00 0.06 0.33 -0.04 1.21 1.57 2dw3A2 ILE 44 HG23 0.00 0.02 0.07 -0.04 0.93 0.98 2dw3A2 ILE 44 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.77 2dw3A2 GLY 45 H 0.07 0.66 -0.09 -0.55 8.43 8.52 2dw3A2 GLY 45 HA2 0.03 -0.01 0.44 -0.51 4.01 3.95 2dw3A2 GLY 45 HA3 0.07 0.13 0.36 -0.51 4.01 4.06 2dw3A2 PHE 46 H 0.29 0.58 -0.10 -0.55 8.34 8.56 2dw3A2 PHE 46 HA -0.07 -0.04 0.49 -0.75 4.62 4.25 2dw3A2 PHE 46 HB2 -0.15 0.39 0.30 -0.04 3.15 3.65 2dw3A2 PHE 46 HB3 -0.31 -0.04 0.00 -0.04 3.06 2.67 2dw3A2 PHE 46 HD2 -0.10 0.02 0.08 -0.04 7.28 7.24 2dw3A2 PHE 46 HE2 -0.04 -0.01 0.03 -0.04 7.38 7.31 2dw3A2 PHE 46 HZ -0.03 -0.01 0.02 -0.04 7.32 7.26 2dw3A2 PHE 47 H 0.17 0.60 -0.03 -0.55 8.34 8.52 2dw3A2 PHE 47 HA 0.06 0.01 0.45 -0.75 4.62 4.38 2dw3A2 PHE 47 HB2 0.04 0.27 0.22 -0.04 3.15 3.65 2dw3A2 PHE 47 HB3 0.02 -0.02 -0.02 -0.04 3.06 3.00 2dw3A2 PHE 47 HD2 0.03 0.06 0.07 -0.04 7.28 7.39 2dw3A2 PHE 47 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 2dw3A2 PHE 47 HZ 0.00 -0.02 0.00 -0.04 7.32 7.27 2dw3A2 ARG 48 H 0.16 0.58 -0.03 -0.55 8.46 8.63 2dw3A2 ARG 48 HA 0.07 0.05 0.48 -0.75 4.34 4.18 2dw3A2 ARG 48 HB2 0.05 0.40 0.24 -0.04 1.90 2.55 2dw3A2 ARG 48 HB3 0.03 -0.04 -0.02 -0.04 1.80 1.72 2dw3A2 ARG 48 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 2dw3A2 ARG 48 HG3 0.05 -0.03 0.07 -0.04 1.67 1.71 2dw3A2 ARG 48 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 2dw3A2 ARG 48 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.18 2dw3A2 VAL 49 H 0.02 0.47 0.01 -0.55 8.24 8.20 2dw3A2 VAL 49 HA -0.02 0.06 0.54 -0.75 4.13 3.95 2dw3A2 VAL 49 HB -0.09 0.06 0.24 -0.04 2.12 2.29 2dw3A2 VAL 49 HG13 -0.07 -0.03 -0.02 -0.04 0.97 0.82 2dw3A2 VAL 49 HG23 -0.02 -0.04 0.12 -0.04 0.95 0.97 2dw3A2 VAL 50 H -0.11 0.33 0.18 -0.55 8.24 8.09 2dw3A2 VAL 50 HA -0.10 -0.02 0.46 -0.75 4.13 3.71 2dw3A2 VAL 50 HB -0.14 0.24 0.19 -0.04 2.12 2.37 2dw3A2 VAL 50 HG13 -0.12 -0.02 0.05 -0.04 0.97 0.84 2dw3A2 VAL 50 HG23 -0.56 -0.04 0.12 -0.04 0.95 0.43 2dw3A2 GLY 51 H 0.02 0.53 -0.09 -0.55 8.43 8.34 2dw3A2 GLY 51 HA2 0.05 -0.10 0.39 -0.51 4.01 3.84 2dw3A2 GLY 51 HA3 0.13 0.20 0.39 -0.51 4.01 4.22 2dw3A2 ARG 52 H 0.03 0.24 -0.48 -0.55 8.46 7.70 2dw3A2 ARG 52 HA 0.02 0.05 0.64 -0.75 4.34 4.30 2dw3A2 ARG 52 HB2 0.03 0.08 0.22 -0.04 1.90 2.19 2dw3A2 ARG 52 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 2dw3A2 ARG 52 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 2dw3A2 ARG 52 HG3 0.01 -0.04 0.09 -0.04 1.67 1.70 2dw3A2 ARG 52 HD2 0.01 -0.07 0.03 -0.04 3.22 3.15 2dw3A2 ARG 52 HD3 0.02 0.02 0.06 -0.04 3.22 3.28 2dw3A2 MET 53 H -0.01 0.53 -0.10 -0.55 8.47 8.34 2dw3A2 MET 53 HA -0.01 0.03 0.63 -0.75 4.52 4.41 2dw3A2 MET 53 HB2 -0.03 0.05 0.19 -0.04 2.15 2.32 2dw3A2 MET 53 HB3 -0.04 -0.10 0.14 -0.04 2.03 1.98 2dw3A2 MET 53 HG2 -0.02 0.00 0.03 -0.04 2.63 2.59 2dw3A2 MET 53 HG3 -0.02 -0.06 0.03 -0.04 2.56 2.47 2dw3A2 MET 53 HE3 -0.04 -0.02 -0.02 -0.04 2.10 1.98 2dw3A2 LEU 54 H -0.03 0.35 0.06 -0.55 8.37 8.21 2dw3A2 LEU 54 HA -0.01 0.15 0.52 -0.75 4.35 4.25 2dw3A2 LEU 54 HB2 -0.03 -0.06 -0.07 -0.04 1.64 1.44 2dw3A2 LEU 54 HB3 -0.03 -0.22 0.11 -0.04 1.64 1.47 2dw3A2 LEU 54 HG -0.01 0.21 0.21 -0.04 1.64 2.01 2dw3A2 LEU 54 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 2dw3A2 LEU 54 HD23 -0.01 -0.03 0.00 -0.04 0.89 0.80 2dw3A2 PRO 55 HA -0.00 0.03 0.30 -0.51 4.44 4.25 2dw3A2 PRO 55 HB2 0.02 -0.08 0.23 -0.04 2.28 2.41 2dw3A2 PRO 55 HB3 0.04 -0.00 0.13 -0.04 2.02 2.14 2dw3A2 PRO 55 HG2 0.02 -0.04 0.12 -0.04 2.03 2.09 2dw3A2 PRO 55 HG3 0.03 0.40 0.24 -0.04 2.03 2.66 2dw3A2 PRO 55 HD2 0.00 -0.00 0.08 -0.04 3.68 3.72 2dw3A2 PRO 55 HD3 0.00 0.27 -0.16 -0.04 3.65 3.73 2dw3A2 ILE 56 H -0.02 0.31 0.36 -0.55 8.25 8.35 2dw3A2 ILE 56 HA -0.01 0.04 0.32 -0.75 4.18 3.78 2dw3A2 ILE 56 HB 0.01 0.02 0.13 -0.04 1.89 2.00 2dw3A2 ILE 56 HG12 0.01 -0.05 -0.44 -0.04 1.49 0.97 2dw3A2 ILE 56 HG13 0.01 -0.00 -0.06 -0.04 1.21 1.12 2dw3A2 ILE 56 HG23 0.01 0.01 0.07 -0.04 0.93 0.97 2dw3A2 ILE 56 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 2dw3A2 GLN 57 H -0.02 0.28 -0.55 -0.55 8.47 7.64 2dw3A2 GLN 57 HA -0.01 0.01 0.11 -0.75 4.36 3.72 2dw3A2 GLN 57 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 2dw3A2 GLN 57 HB3 -0.01 -0.05 -0.06 -0.04 2.02 1.86 2dw3A2 GLN 57 HG2 -0.01 -0.11 -0.38 -0.04 2.40 1.86 2dw3A2 GLN 57 HG3 -0.00 0.30 -0.21 -0.04 2.39 2.44 2dw3A2 GLN 57 HE21 -0.00 -0.04 -0.08 -0.04 6.97 6.81 2dw3A2 GLN 57 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 2dw3A2 GLU 58 H 0.00 0.24 -0.61 -0.55 8.60 7.68 2dw3A2 GLU 58 HA 0.00 -0.04 0.29 -0.75 4.29 3.79 2dw3A2 GLU 58 HB2 0.00 0.12 0.03 -0.04 2.09 2.20 2dw3A2 GLU 58 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.94 2dw3A2 GLU 58 HG2 0.00 -0.07 -0.17 -0.04 2.34 2.06 2dw3A2 GLU 58 HG3 0.00 -0.00 -0.15 -0.04 2.34 2.15 2dw3A2 ASN 59 H 0.00 0.04 0.05 -0.55 8.53 8.07 2dw3A2 ASN 59 HA 0.00 0.19 0.63 -0.75 4.76 4.83 2dw3A2 ASN 59 HB2 0.01 -0.03 0.16 -0.04 2.88 2.97 2dw3A2 ASN 59 HB3 0.00 -0.06 -0.03 -0.04 2.79 2.66 2dw3A2 ASN 59 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.93 2dw3A2 ASN 59 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.67 2dw3A2 GLN 60 H 0.01 0.03 0.07 -0.55 8.47 8.04 2dw3A2 GLN 60 HA 0.00 0.09 0.67 -0.75 4.36 4.37 2dw3A2 GLN 60 HB2 0.01 -0.03 0.15 -0.04 2.15 2.24 2dw3A2 GLN 60 HB3 0.01 0.01 0.02 -0.04 2.02 2.01 2dw3A2 GLN 60 HG2 0.00 0.03 -0.01 -0.04 2.40 2.39 2dw3A2 GLN 60 HG3 0.01 -0.01 0.02 -0.04 2.39 2.36 2dw3A2 GLN 60 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 2dw3A2 GLN 60 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 2dw3A2 ALA 61 H 0.00 0.16 0.03 -0.55 8.40 8.05 2dw3A2 ALA 61 HA 0.00 0.02 0.44 -0.75 4.34 4.05 2dw3A2 ALA 61 HB3 0.00 0.03 -0.12 -0.04 1.41 1.28 2dw3A2 PRO 62 HA -0.00 0.10 0.36 -0.51 4.44 4.38 2dw3A2 PRO 62 HB2 -0.00 -0.05 0.02 -0.04 2.28 2.21 2dw3A2 PRO 62 HB3 -0.00 0.06 0.03 -0.04 2.02 2.07 2dw3A2 PRO 62 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 2dw3A2 PRO 62 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 2dw3A2 PRO 62 HD2 0.00 0.11 0.07 -0.04 3.68 3.82 2dw3A2 PRO 62 HD3 0.00 0.01 0.07 -0.04 3.65 3.69 2dw3A2 ALA 63 H 0.00 0.05 -0.17 -0.55 8.40 7.73 2dw3A2 ALA 63 HA -0.00 -0.04 0.32 -0.75 4.34 3.87 2dw3A2 ALA 63 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.40 2dw3A2 PRO 64 HA -0.01 0.12 0.27 -0.51 4.44 4.32 2dw3A2 PRO 64 HB2 -0.00 -0.00 -0.01 -0.04 2.28 2.22 2dw3A2 PRO 64 HB3 -0.00 0.05 0.06 -0.04 2.02 2.08 2dw3A2 PRO 64 HG2 -0.00 0.04 0.05 -0.04 2.03 2.08 2dw3A2 PRO 64 HG3 -0.00 0.06 0.02 -0.04 2.03 2.06 2dw3A2 PRO 64 HD2 -0.00 0.06 0.15 -0.04 3.68 3.85 2dw3A2 PRO 64 HD3 -0.00 0.04 0.07 -0.04 3.65 3.72 2dw3A2 ASN 65 H -0.01 -0.02 -0.32 -0.55 8.53 7.64 2dw3A2 ASN 65 HA -0.01 0.18 0.62 -0.75 4.76 4.79 2dw3A2 ASN 65 HB2 -0.01 0.01 0.06 -0.04 2.88 2.90 2dw3A2 ASN 65 HB3 -0.00 -0.06 0.05 -0.04 2.79 2.73 2dw3A2 ASN 65 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 2dw3A2 ASN 65 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 2dw3A2 ILE 66 H -0.00 -0.03 -0.10 -0.55 8.25 7.57 2dw3A2 ILE 66 HA -0.00 0.07 0.35 -0.75 4.18 3.84 2dw3A2 ILE 66 HB -0.01 0.16 -0.39 -0.04 1.89 1.61 2dw3A2 ILE 66 HG12 -0.00 -0.11 0.07 -0.04 1.49 1.40 2dw3A2 ILE 66 HG13 -0.00 0.03 0.11 -0.04 1.21 1.31 2dw3A2 ILE 66 HG23 -0.01 -0.07 -0.08 -0.04 0.93 0.73 2dw3A2 ILE 66 HD13 -0.01 0.02 0.01 -0.04 0.88 0.85 2dw3A2 THR 67 H -0.01 0.11 -0.89 -0.55 8.28 6.94 2dw3A2 THR 67 HA 0.01 -0.03 0.30 -0.75 4.39 3.91 2dw3A2 THR 67 HB 0.01 -0.05 0.06 -0.04 4.32 4.30 2dw3A2 THR 67 HG23 0.00 -0.00 -0.27 -0.04 1.22 0.91 2dw3A2 GLY 68 H 0.00 0.47 -0.24 -0.55 8.43 8.12 2dw3A2 GLY 68 HA2 0.01 0.06 0.24 -0.51 4.01 3.80 2dw3A2 GLY 68 HA3 0.01 0.10 0.70 -0.51 4.01 4.32 2dw3A2 ALA 69 H 0.03 -0.04 0.04 -0.55 8.40 7.88 2dw3A2 ALA 69 HA 0.03 0.09 0.42 -0.75 4.34 4.12 2dw3A2 ALA 69 HB3 0.01 0.09 0.08 -0.04 1.41 1.55 2dw3A2 LEU 70 H 0.05 0.19 0.10 -0.55 8.37 8.17 2dw3A2 LEU 70 HA 0.05 0.07 0.35 -0.75 4.35 4.07 2dw3A2 LEU 70 HB2 0.03 0.21 0.42 -0.04 1.64 2.26 2dw3A2 LEU 70 HB3 0.04 -0.01 0.13 -0.04 1.64 1.76 2dw3A2 LEU 70 HG 0.02 -0.21 -0.67 -0.04 1.64 0.74 2dw3A2 LEU 70 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 2dw3A2 LEU 70 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 2dw3A2 GLU 71 H 0.05 -0.04 -0.53 -0.55 8.60 7.53 2dw3A2 GLU 71 HA 0.05 0.15 0.38 -0.75 4.29 4.12 2dw3A2 GLU 71 HB2 0.02 -0.05 0.04 -0.04 2.09 2.07 2dw3A2 GLU 71 HB3 0.02 0.03 -0.06 -0.04 1.99 1.95 2dw3A2 GLU 71 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 2dw3A2 GLU 71 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 2dw3A2 HIS 72 H 0.15 -0.11 -0.53 -0.55 8.41 7.38 2dw3A2 HIS 72 HA 0.06 0.17 0.59 -0.75 4.63 4.69 2dw3A2 HIS 72 HB2 0.03 0.00 0.05 -0.04 3.26 3.30 2dw3A2 HIS 72 HB3 0.03 -0.05 0.16 -0.04 3.20 3.30 2dw3A2 HIS 72 HD2 0.02 0.03 -0.00 -0.04 6.97 6.98 2dw3A2 HIS 72 HE1 0.05 0.04 -0.11 -0.04 7.75 7.68 2dw3A2 HIS 73 H 0.29 0.36 0.08 -0.55 8.41 8.59 2dw3A2 HIS 73 HA 0.11 0.08 0.69 -0.75 4.63 4.75 2dw3A2 HIS 73 HB2 0.08 0.06 0.03 -0.04 3.26 3.39 2dw3A2 HIS 73 HB3 0.09 0.01 0.22 -0.04 3.20 3.47 2dw3A2 HIS 73 HD2 0.09 0.00 -0.03 -0.04 6.97 6.99 2dw3A2 HIS 73 HE1 0.05 -0.01 -0.03 -0.04 7.75 7.72 2dw3A2 HIS 74 H -0.01 0.16 0.05 -0.55 8.41 8.05 2dw3A2 HIS 74 HA -0.05 0.23 0.78 -0.75 4.63 4.83 2dw3A2 HIS 74 HB2 0.06 0.02 -0.29 -0.04 3.26 3.01 2dw3A2 HIS 74 HB3 -0.23 -0.14 -0.02 -0.04 3.20 2.77 2dw3A2 HIS 74 HD2 0.00 0.05 0.03 -0.04 6.97 7.00 2dw3A2 HIS 74 HE1 0.15 -0.01 -0.05 -0.04 7.75 7.79 2dw3A2 HIS 75 H -0.14 0.07 0.10 -0.55 8.41 7.89 2dw3A2 HIS 75 HA -0.08 -0.06 0.43 -0.75 4.63 4.16 2dw3A2 HIS 75 HB2 -0.12 0.03 -0.44 -0.04 3.26 2.69 2dw3A2 HIS 75 HB3 -0.07 0.04 0.15 -0.04 3.20 3.27 2dw3A2 HIS 75 HD2 -0.02 0.02 -0.03 -0.04 6.97 6.90 2dw3A2 HIS 75 HE1 -0.02 0.02 0.01 -0.04 7.75 7.71 2dw3A2 HIS 76 H -0.01 0.09 0.10 -0.55 8.41 8.03 2dw3A2 HIS 76 HA -0.28 0.15 0.36 -0.75 4.63 4.11 2dw3A2 HIS 76 HB2 -0.13 -0.05 0.13 -0.04 3.26 3.17 2dw3A2 HIS 76 HB3 -0.08 0.04 -0.06 -0.04 3.20 3.06 2dw3A2 HIS 76 HD2 -0.07 0.00 -0.02 -0.04 6.97 6.84 2dw3A2 HIS 76 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 2dw3A2 HIS 77 H 0.23 -0.02 -0.23 -0.55 8.41 7.84 2dw3A2 HIS 77 HA -0.00 0.15 0.31 -0.75 4.63 4.34 2dw3A2 HIS 77 HB2 0.08 -0.06 0.04 -0.04 3.26 3.29 2dw3A2 HIS 77 HB3 0.06 0.03 0.03 -0.04 3.20 3.27 2dw3A2 HIS 77 HD2 -0.02 0.03 0.02 -0.04 6.97 6.96 2dw3A2 HIS 77 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71