============================================================================= 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. TYR 11 0.840 16.289 -16.082 -17.138 -99.200 -91.000 HIS 14 0.900 24.940 -9.946 -10.861 -99.200 -91.000 PHE 23 1.000 17.786 -5.187 -13.720 -99.200 -91.000 TYR 27 0.840 11.897 -16.323 -22.712 -99.200 -91.000 PHE 31 1.000 2.297 -15.691 -23.356 -99.200 -91.000 HIS 32 0.900 -2.651 -17.605 -29.955 -99.200 -91.000 TRP 40 1.040 8.474 -9.650 -10.211 -99.200 -91.000 TRP6 40 1.020 9.737 -11.411 -11.155 -99.200 -91.000 HIS 52 0.900 11.778 -2.139 -15.406 -99.200 -91.000 PHE 57 1.000 3.366 -10.373 -33.175 -99.200 -91.000 PHE 61 1.000 0.101 -14.692 -36.278 -99.200 -91.000 PHE 63 1.000 1.110 -12.552 -28.644 -99.200 -91.000 TYR 64 0.840 8.057 -16.840 -28.136 -99.200 -91.000 TYR 67 0.840 6.506 -9.343 -14.254 -99.200 -91.000 TYR 68 0.840 13.424 -6.288 -17.698 -99.200 -91.000 PHE 71 1.000 16.965 -11.070 -7.514 -99.200 -91.000 TYR 79 0.840 13.258 -12.202 -3.980 -99.200 -91.000 HIS 85 0.900 -2.236 -18.617 -21.394 -99.200 -91.000 PHE 96 1.000 17.024 -16.590 -8.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d4dA1 MET 0 HA 0.02 -0.07 0.20 -0.75 4.52 3.91 2d4dA1 MET 0 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 2d4dA1 MET 0 HB3 0.01 -0.02 -0.01 -0.04 2.03 1.97 2d4dA1 MET 0 HG2 0.04 0.03 -0.16 -0.04 2.63 2.51 2d4dA1 MET 0 HG3 0.03 -0.02 -0.01 -0.04 2.56 2.52 2d4dA1 MET 0 HE3 0.02 -0.00 -0.14 -0.04 2.10 1.94 2d4dA1 ILE 1 H 0.04 0.19 0.10 -0.55 8.25 8.04 2d4dA1 ILE 1 HA 0.01 0.11 0.71 -0.75 4.18 4.26 2d4dA1 ILE 1 HB -0.05 0.11 -0.18 -0.04 1.89 1.73 2d4dA1 ILE 1 HG12 -0.07 -0.01 -0.10 -0.04 1.49 1.27 2d4dA1 ILE 1 HG13 -0.02 -0.01 -0.24 -0.04 1.21 0.91 2d4dA1 ILE 1 HG23 -0.34 -0.01 -0.09 -0.04 0.93 0.45 2d4dA1 ILE 1 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88 2d4dA1 GLN 2 H 0.05 0.24 0.14 -0.55 8.47 8.36 2d4dA1 GLN 2 HA 0.21 0.25 0.44 -0.75 4.36 4.51 2d4dA1 GLN 2 HB2 0.13 0.04 0.12 -0.04 2.15 2.40 2d4dA1 GLN 2 HB3 0.10 0.01 0.02 -0.04 2.02 2.11 2d4dA1 GLN 2 HG2 0.05 -0.05 0.04 -0.04 2.40 2.39 2d4dA1 GLN 2 HG3 0.06 -0.01 -0.04 -0.04 2.39 2.37 2d4dA1 GLN 2 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 2d4dA1 GLN 2 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 2d4dA1 ARG 3 H 0.21 0.63 0.33 -0.55 8.46 9.08 2d4dA1 ARG 3 HA 0.07 0.10 0.93 -0.75 4.34 4.68 2d4dA1 ARG 3 HB2 0.10 -0.11 0.13 -0.04 1.90 1.99 2d4dA1 ARG 3 HB3 0.05 0.15 0.08 -0.04 1.80 2.04 2d4dA1 ARG 3 HG2 0.04 0.04 -0.15 -0.04 1.67 1.56 2d4dA1 ARG 3 HG3 0.07 -0.09 -0.32 -0.04 1.67 1.29 2d4dA1 ARG 3 HD2 0.04 -0.02 -0.18 -0.04 3.22 3.01 2d4dA1 ARG 3 HD3 0.02 0.07 -0.02 -0.04 3.22 3.25 2d4dA1 THR 4 H 0.04 0.12 0.15 -0.55 8.28 8.03 2d4dA1 THR 4 HA -0.02 0.03 0.46 -0.75 4.39 4.10 2d4dA1 THR 4 HB 0.00 -0.02 0.04 -0.04 4.32 4.30 2d4dA1 THR 4 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 2d4dA1 PRO 5 HA -0.02 0.25 0.52 -0.51 4.44 4.68 2d4dA1 PRO 5 HB2 -0.21 0.04 -0.18 -0.04 2.28 1.89 2d4dA1 PRO 5 HB3 -0.36 -0.00 -0.06 -0.04 2.02 1.56 2d4dA1 PRO 5 HG2 -0.22 0.00 -0.01 -0.04 2.03 1.76 2d4dA1 PRO 5 HG3 -0.53 0.02 -0.04 -0.04 2.03 1.44 2d4dA1 PRO 5 HD2 -0.19 0.01 0.16 -0.04 3.68 3.61 2d4dA1 PRO 5 HD3 -0.76 0.16 0.15 -0.04 3.65 3.17 2d4dA1 LYS 6 H -0.02 0.46 0.28 -0.55 8.42 8.58 2d4dA1 LYS 6 HA -0.01 0.11 0.74 -0.75 4.32 4.41 2d4dA1 LYS 6 HB2 0.01 0.03 0.10 -0.04 1.87 1.98 2d4dA1 LYS 6 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 2d4dA1 LYS 6 HG2 0.04 0.03 -0.14 -0.04 1.46 1.34 2d4dA1 LYS 6 HG3 0.04 0.01 0.02 -0.04 1.46 1.48 2d4dA1 LYS 6 HD2 0.05 -0.04 -0.08 -0.04 1.69 1.57 2d4dA1 LYS 6 HD3 0.09 -0.01 -0.15 -0.04 1.68 1.57 2d4dA1 LYS 6 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 2d4dA1 LYS 6 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 2d4dA1 ILE 7 H 0.02 0.22 0.11 -0.55 8.25 8.05 2d4dA1 ILE 7 HA 0.00 0.33 1.01 -0.75 4.18 4.77 2d4dA1 ILE 7 HB 0.01 -0.02 0.02 -0.04 1.89 1.86 2d4dA1 ILE 7 HG12 -0.10 0.01 -0.25 -0.04 1.49 1.11 2d4dA1 ILE 7 HG13 -0.07 -0.05 -0.72 -0.04 1.21 0.33 2d4dA1 ILE 7 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.65 2d4dA1 ILE 7 HD13 -0.07 0.00 -0.11 -0.04 0.88 0.66 2d4dA1 GLN 8 H 0.16 0.54 0.25 -0.55 8.47 8.87 2d4dA1 GLN 8 HA 0.20 0.16 0.93 -0.75 4.36 4.90 2d4dA1 GLN 8 HB2 0.44 -0.01 0.12 -0.04 2.15 2.66 2d4dA1 GLN 8 HB3 0.41 0.01 -0.06 -0.04 2.02 2.34 2d4dA1 GLN 8 HG2 0.16 0.05 -0.04 -0.04 2.40 2.53 2d4dA1 GLN 8 HG3 0.15 -0.04 -0.39 -0.04 2.39 2.07 2d4dA1 GLN 8 HE21 0.11 -0.02 -0.06 -0.04 6.97 6.96 2d4dA1 GLN 8 HE22 0.10 0.02 -0.04 -0.04 7.69 7.73 2d4dA1 VAL 9 H 0.25 0.25 0.15 -0.55 8.24 8.34 2d4dA1 VAL 9 HA 0.10 0.42 1.09 -0.75 4.13 4.99 2d4dA1 VAL 9 HB 0.25 0.10 -0.04 -0.04 2.12 2.39 2d4dA1 VAL 9 HG13 0.27 -0.00 -0.17 -0.04 0.97 1.03 2d4dA1 VAL 9 HG23 0.17 0.03 -0.18 -0.04 0.95 0.92 2d4dA1 TYR 10 H -0.25 0.58 0.36 -0.55 8.29 8.43 2d4dA1 TYR 10 HA 0.37 0.10 0.76 -0.75 4.56 5.04 2d4dA1 TYR 10 HB2 0.14 0.05 0.07 -0.04 3.06 3.28 2d4dA1 TYR 10 HB3 0.16 0.07 -0.18 -0.04 2.98 2.99 2d4dA1 TYR 10 HD2 0.10 0.01 -0.47 -0.04 7.15 6.75 2d4dA1 TYR 10 HE2 0.09 -0.01 -0.16 -0.04 6.85 6.74 2d4dA1 SER 11 H 0.38 0.18 0.22 -0.55 8.46 8.70 2d4dA1 SER 11 HA -0.12 0.42 1.18 -0.75 4.49 5.22 2d4dA1 SER 11 HB2 0.08 0.05 0.01 -0.04 3.95 4.05 2d4dA1 SER 11 HB3 -0.22 -0.05 -0.01 -0.04 3.93 3.61 2d4dA1 ARG 12 H 0.02 0.56 0.31 -0.55 8.46 8.79 2d4dA1 ARG 12 HA 0.09 0.12 0.68 -0.75 4.34 4.47 2d4dA1 ARG 12 HB2 0.03 -0.04 -0.06 -0.04 1.90 1.79 2d4dA1 ARG 12 HB3 0.05 0.03 -0.07 -0.04 1.80 1.77 2d4dA1 ARG 12 HG2 0.30 -0.05 -0.61 -0.04 1.67 1.26 2d4dA1 ARG 12 HG3 0.17 -0.03 -0.17 -0.04 1.67 1.59 2d4dA1 ARG 12 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.17 2d4dA1 ARG 12 HD3 0.10 0.11 0.09 -0.04 3.22 3.48 2d4dA1 HIS 13 H 0.17 0.16 0.11 -0.55 8.41 8.31 2d4dA1 HIS 13 HA 0.12 0.29 0.90 -0.75 4.63 5.18 2d4dA1 HIS 13 HB2 0.04 -0.17 0.11 -0.04 3.26 3.20 2d4dA1 HIS 13 HB3 0.04 0.22 0.03 -0.04 3.20 3.46 2d4dA1 HIS 13 HD2 0.05 -0.09 -0.00 -0.04 6.97 6.88 2d4dA1 HIS 13 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.59 2d4dA1 PRO 14 HA -0.01 0.02 0.43 -0.51 4.44 4.37 2d4dA1 PRO 14 HB2 0.04 -0.10 -0.04 -0.04 2.28 2.14 2d4dA1 PRO 14 HB3 -0.07 0.02 0.01 -0.04 2.02 1.94 2d4dA1 PRO 14 HG2 0.21 0.03 -0.02 -0.04 2.03 2.21 2d4dA1 PRO 14 HG3 -0.15 0.04 -0.06 -0.04 2.03 1.81 2d4dA1 PRO 14 HD2 0.23 0.30 0.03 -0.04 3.68 4.19 2d4dA1 PRO 14 HD3 0.32 0.18 -0.02 -0.04 3.65 4.09 2d4dA1 ALA 15 H 0.00 0.15 0.15 -0.55 8.40 8.16 2d4dA1 ALA 15 HA 0.02 0.13 0.27 -0.75 4.34 4.02 2d4dA1 ALA 15 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2d4dA1 GLU 16 H -0.00 0.04 -0.27 -0.55 8.60 7.82 2d4dA1 GLU 16 HA 0.00 0.16 0.64 -0.75 4.29 4.34 2d4dA1 GLU 16 HB2 -0.01 -0.02 -0.02 -0.04 2.09 2.01 2d4dA1 GLU 16 HB3 -0.00 0.03 0.10 -0.04 1.99 2.08 2d4dA1 GLU 16 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.26 2d4dA1 GLU 16 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 2d4dA1 ASN 17 H 0.03 0.35 -0.58 -0.55 8.53 7.79 2d4dA1 ASN 17 HA 0.03 0.09 0.35 -0.75 4.76 4.47 2d4dA1 ASN 17 HB2 0.04 0.07 -0.05 -0.04 2.88 2.90 2d4dA1 ASN 17 HB3 0.08 -0.01 0.14 -0.04 2.79 2.96 2d4dA1 ASN 17 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 2d4dA1 ASN 17 HD22 0.05 0.02 0.02 -0.04 7.74 7.79 2d4dA1 GLY 18 H 0.02 0.17 -0.06 -0.55 8.43 8.01 2d4dA1 GLY 18 HA2 0.05 0.12 0.13 -0.51 4.01 3.81 2d4dA1 GLY 18 HA3 -0.02 -0.01 0.28 -0.51 4.01 3.75 2d4dA1 LYS 19 H 0.03 -0.05 -0.46 -0.55 8.42 7.39 2d4dA1 LYS 19 HA 0.00 0.07 0.40 -0.75 4.32 4.04 2d4dA1 LYS 19 HB2 -0.00 -0.03 0.04 -0.04 1.87 1.83 2d4dA1 LYS 19 HB3 0.02 -0.04 0.01 -0.04 1.79 1.73 2d4dA1 LYS 19 HG2 0.00 0.04 -0.10 -0.04 1.46 1.36 2d4dA1 LYS 19 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 2d4dA1 LYS 19 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2d4dA1 LYS 19 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 2d4dA1 LYS 19 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 2d4dA1 LYS 19 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 2d4dA1 SER 20 H 0.09 0.29 -0.07 -0.55 8.46 8.23 2d4dA1 SER 20 HA 0.00 0.00 0.59 -0.75 4.49 4.33 2d4dA1 SER 20 HB2 0.20 0.14 0.14 -0.04 3.95 4.39 2d4dA1 SER 20 HB3 0.17 -0.05 0.04 -0.04 3.93 4.04 2d4dA1 ASN 21 H -0.17 0.16 0.26 -0.55 8.53 8.24 2d4dA1 ASN 21 HA -0.22 0.20 0.79 -0.75 4.76 4.78 2d4dA1 ASN 21 HB2 -0.14 0.07 -0.05 -0.04 2.88 2.72 2d4dA1 ASN 21 HB3 -0.29 0.21 0.22 -0.04 2.79 2.89 2d4dA1 ASN 21 HD21 -0.15 -0.06 -0.07 -0.04 7.03 6.71 2d4dA1 ASN 21 HD22 -0.32 0.02 -0.01 -0.04 7.74 7.38 2d4dA1 PHE 22 H 0.09 0.72 0.31 -0.55 8.34 8.92 2d4dA1 PHE 22 HA -0.08 0.17 1.10 -0.75 4.62 5.06 2d4dA1 PHE 22 HB2 -0.11 0.03 0.06 -0.04 3.15 3.10 2d4dA1 PHE 22 HB3 -0.09 0.03 -0.14 -0.04 3.06 2.81 2d4dA1 PHE 22 HD2 0.04 0.03 -0.29 -0.04 7.28 7.02 2d4dA1 PHE 22 HE2 -0.04 -0.00 -0.09 -0.04 7.38 7.21 2d4dA1 PHE 22 HZ -0.04 0.00 -0.04 -0.04 7.32 7.20 2d4dA1 LEU 23 H -0.61 0.64 0.33 -0.55 8.37 8.18 2d4dA1 LEU 23 HA -0.88 0.13 0.85 -0.75 4.35 3.70 2d4dA1 LEU 23 HB2 -2.76 -0.04 0.04 -0.04 1.64 -1.16 2d4dA1 LEU 23 HB3 -1.43 0.02 0.12 -0.04 1.64 0.31 2d4dA1 LEU 23 HG -0.86 0.04 -0.23 -0.04 1.64 0.55 2d4dA1 LEU 23 HD13 -1.03 0.01 -0.07 -0.04 0.93 -0.20 2d4dA1 LEU 23 HD23 -1.11 -0.02 -0.11 -0.04 0.89 -0.39 2d4dA1 ASN 24 H -0.38 0.70 0.41 -0.55 8.53 8.71 2d4dA1 ASN 24 HA 0.12 0.22 1.07 -0.75 4.76 5.41 2d4dA1 ASN 24 HB2 -1.24 -0.02 0.02 -0.04 2.88 1.60 2d4dA1 ASN 24 HB3 -0.38 -0.04 -0.09 -0.04 2.79 2.24 2d4dA1 ASN 24 HD21 -0.03 -0.06 -0.19 -0.04 7.03 6.72 2d4dA1 ASN 24 HD22 -0.19 0.23 -0.10 -0.04 7.74 7.63 2d4dA1 CYS 25 H 0.24 0.67 0.28 -0.55 8.50 9.14 2d4dA1 CYS 25 HA 0.11 0.27 0.91 -0.75 4.58 5.11 2d4dA1 CYS 25 HB2 0.07 -0.01 -0.09 -0.04 2.97 2.90 2d4dA1 CYS 25 HB3 -0.01 0.02 0.17 -0.04 2.97 3.11 2d4dA1 TYR 26 H 0.27 0.80 0.28 -0.55 8.29 9.10 2d4dA1 TYR 26 HA 0.18 0.20 0.98 -0.75 4.56 5.16 2d4dA1 TYR 26 HB2 0.33 -0.04 0.01 -0.04 3.06 3.32 2d4dA1 TYR 26 HB3 0.34 -0.02 0.17 -0.04 2.98 3.43 2d4dA1 TYR 26 HD2 0.20 0.05 -0.11 -0.04 7.15 7.25 2d4dA1 TYR 26 HE2 0.17 -0.02 -0.17 -0.04 6.85 6.79 2d4dA1 VAL 27 H 0.13 0.83 0.41 -0.55 8.24 9.06 2d4dA1 VAL 27 HA -0.09 0.37 0.98 -0.75 4.13 4.63 2d4dA1 VAL 27 HB -0.02 -0.06 0.20 -0.04 2.12 2.20 2d4dA1 VAL 27 HG13 -0.36 0.00 -0.12 -0.04 0.97 0.45 2d4dA1 VAL 27 HG23 -0.09 0.02 -0.19 -0.04 0.95 0.65 2d4dA1 SER 28 H -0.11 0.69 0.36 -0.55 8.46 8.85 2d4dA1 SER 28 HA -0.09 0.13 1.02 -0.75 4.49 4.78 2d4dA1 SER 28 HB2 0.18 -0.03 -0.01 -0.04 3.95 4.05 2d4dA1 SER 28 HB3 -0.85 -0.03 -0.20 -0.04 3.93 2.81 2d4dA1 GLY 29 H -1.10 0.20 0.19 -0.55 8.43 7.18 2d4dA1 GLY 29 HA2 -0.49 -0.08 0.27 -0.51 4.01 3.20 2d4dA1 GLY 29 HA3 -0.09 0.02 0.29 -0.51 4.01 3.72 2d4dA1 PHE 30 H -0.44 0.34 0.02 -0.55 8.34 7.71 2d4dA1 PHE 30 HA -0.09 0.31 0.63 -0.75 4.62 4.71 2d4dA1 PHE 30 HB2 -0.51 0.09 0.01 -0.04 3.15 2.71 2d4dA1 PHE 30 HB3 -0.29 -0.05 -0.20 -0.04 3.06 2.47 2d4dA1 PHE 30 HD2 -0.11 0.13 -0.31 -0.04 7.28 6.94 2d4dA1 PHE 30 HE2 -0.07 0.11 -0.14 -0.04 7.38 7.24 2d4dA1 PHE 30 HZ 0.02 -0.03 -0.15 -0.04 7.32 7.12 2d4dA1 HIS 31 H 0.24 0.55 0.30 -0.55 8.41 8.96 2d4dA1 HIS 31 HA 0.11 -0.04 0.42 -0.75 4.63 4.37 2d4dA1 HIS 31 HB2 0.08 0.09 -0.19 -0.04 3.26 3.20 2d4dA1 HIS 31 HB3 0.09 -0.13 -0.07 -0.04 3.20 3.05 2d4dA1 HIS 31 HD2 0.05 0.36 -0.02 -0.04 6.97 7.31 2d4dA1 HIS 31 HE1 0.10 -0.07 0.06 -0.04 7.75 7.79 2d4dA1 PRO 32 HA -1.03 0.14 0.39 -0.51 4.44 3.42 2d4dA1 PRO 32 HB2 -0.24 -0.12 0.15 -0.04 2.28 2.02 2d4dA1 PRO 32 HB3 -0.21 0.10 0.18 -0.04 2.02 2.04 2d4dA1 PRO 32 HG2 -0.18 0.01 0.04 -0.04 2.03 1.86 2d4dA1 PRO 32 HG3 -0.12 0.05 0.12 -0.04 2.03 2.03 2d4dA1 PRO 32 HD2 -0.02 0.06 0.45 -0.04 3.68 4.14 2d4dA1 PRO 32 HD3 0.05 0.17 0.31 -0.04 3.65 4.13 2d4dA1 SER 33 H -0.53 0.12 0.13 -0.55 8.46 7.63 2d4dA1 SER 33 HA -0.27 0.15 0.38 -0.75 4.49 4.00 2d4dA1 SER 33 HB2 -0.78 0.01 0.03 -0.04 3.95 3.17 2d4dA1 SER 33 HB3 -2.42 0.03 0.05 -0.04 3.93 1.55 2d4dA1 ASP 34 H -0.17 -0.03 -0.19 -0.55 8.40 7.47 2d4dA1 ASP 34 HA -0.09 0.02 0.45 -0.75 4.63 4.26 2d4dA1 ASP 34 HB2 -0.17 -0.03 0.03 -0.04 2.71 2.50 2d4dA1 ASP 34 HB3 -0.12 0.03 -0.03 -0.04 2.70 2.54 2d4dA1 ILE 35 H -0.07 0.24 0.27 -0.55 8.25 8.13 2d4dA1 ILE 35 HA -0.08 0.18 0.75 -0.75 4.18 4.27 2d4dA1 ILE 35 HB -0.14 0.14 -0.47 -0.04 1.89 1.37 2d4dA1 ILE 35 HG12 -0.29 -0.01 -0.05 -0.04 1.49 1.09 2d4dA1 ILE 35 HG13 -0.17 0.09 0.12 -0.04 1.21 1.20 2d4dA1 ILE 35 HG23 -0.14 -0.02 -0.16 -0.04 0.93 0.56 2d4dA1 ILE 35 HD13 -1.01 -0.02 -0.11 -0.04 0.88 -0.30 2d4dA1 GLU 36 H -0.15 0.66 0.36 -0.55 8.60 8.92 2d4dA1 GLU 36 HA -0.16 0.12 0.83 -0.75 4.29 4.33 2d4dA1 GLU 36 HB2 -0.10 0.00 -0.05 -0.04 2.09 1.90 2d4dA1 GLU 36 HB3 -0.12 -0.07 0.15 -0.04 1.99 1.90 2d4dA1 GLU 36 HG2 -0.13 0.00 -0.18 -0.04 2.34 1.99 2d4dA1 GLU 36 HG3 -0.11 0.02 0.04 -0.04 2.34 2.25 2d4dA1 VAL 37 H -0.31 0.26 0.16 -0.55 8.24 7.80 2d4dA1 VAL 37 HA -0.36 0.42 1.06 -0.75 4.13 4.50 2d4dA1 VAL 37 HB -0.92 -0.04 0.04 -0.04 2.12 1.16 2d4dA1 VAL 37 HG13 -0.71 0.01 -0.10 -0.04 0.97 0.13 2d4dA1 VAL 37 HG23 -0.35 -0.01 -0.25 -0.04 0.95 0.30 2d4dA1 ASP 38 H -0.34 0.60 0.34 -0.55 8.40 8.45 2d4dA1 ASP 38 HA -0.28 0.12 0.65 -0.75 4.63 4.36 2d4dA1 ASP 38 HB2 -0.00 0.03 0.11 -0.04 2.71 2.81 2d4dA1 ASP 38 HB3 -0.09 0.06 0.03 -0.04 2.70 2.66 2d4dA1 TRP 39 H 0.18 0.18 0.20 -0.55 7.97 7.98 2d4dA1 TRP 39 HA 0.11 0.22 0.87 -0.75 4.62 5.07 2d4dA1 TRP 39 HB2 0.08 0.02 0.11 -0.04 3.23 3.40 2d4dA1 TRP 39 HB3 0.10 0.07 -0.01 -0.04 3.23 3.34 2d4dA1 TRP 39 HD1 0.01 -0.01 -0.07 -0.04 7.22 7.11 2d4dA1 TRP 39 HE1 -0.59 0.03 -0.24 -0.04 10.20 9.37 2d4dA1 TRP 39 HE3 0.07 0.20 -0.04 -0.04 7.59 7.78 2d4dA1 TRP 39 HZ2 -0.30 -0.01 -0.39 -0.04 7.44 6.70 2d4dA1 TRP 39 HZ3 -0.04 -0.02 -0.29 -0.04 7.13 6.74 2d4dA1 TRP 39 HH2 -0.10 -0.06 -0.53 -0.04 7.19 6.46 2d4dA1 LEU 40 H 0.33 0.62 0.32 -0.55 8.37 9.10 2d4dA1 LEU 40 HA 0.11 0.25 0.78 -0.75 4.35 4.73 2d4dA1 LEU 40 HB2 0.11 -0.08 -0.12 -0.04 1.64 1.51 2d4dA1 LEU 40 HB3 0.06 -0.08 -0.30 -0.04 1.64 1.28 2d4dA1 LEU 40 HG 0.07 -0.04 -0.39 -0.04 1.64 1.24 2d4dA1 LEU 40 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.70 2d4dA1 LEU 40 HD23 0.04 0.09 -0.30 -0.04 0.89 0.68 2d4dA1 LYS 41 H 0.00 0.86 0.08 -0.55 8.42 8.81 2d4dA1 LYS 41 HA -0.25 0.24 0.71 -0.75 4.32 4.27 2d4dA1 LYS 41 HB2 -0.31 0.03 -0.14 -0.04 1.87 1.41 2d4dA1 LYS 41 HB3 -0.12 0.04 0.02 -0.04 1.79 1.69 2d4dA1 LYS 41 HG2 -0.24 -0.01 -0.23 -0.04 1.46 0.94 2d4dA1 LYS 41 HG3 -0.81 -0.04 -0.11 -0.04 1.46 0.46 2d4dA1 LYS 41 HD2 -0.30 0.01 -0.07 -0.04 1.69 1.28 2d4dA1 LYS 41 HD3 -0.11 0.02 -0.07 -0.04 1.68 1.48 2d4dA1 LYS 41 HE2 -0.08 0.01 -0.06 -0.04 2.99 2.82 2d4dA1 LYS 41 HE3 -0.14 -0.07 -0.06 -0.04 2.99 2.68 2d4dA1 ASN 42 H -0.09 0.82 0.28 -0.55 8.53 8.99 2d4dA1 ASN 42 HA -0.02 0.04 0.38 -0.75 4.76 4.40 2d4dA1 ASN 42 HB2 -0.04 0.13 0.16 -0.04 2.88 3.09 2d4dA1 ASN 42 HB3 -0.02 0.02 0.24 -0.04 2.79 2.99 2d4dA1 ASN 42 HD21 -0.07 -0.04 -0.06 -0.04 7.03 6.82 2d4dA1 ASN 42 HD22 -0.06 0.10 -0.15 -0.04 7.74 7.59 2d4dA1 GLY 43 H 0.00 0.06 -0.53 -0.55 8.43 7.41 2d4dA1 GLY 43 HA2 0.02 -0.01 0.19 -0.51 4.01 3.69 2d4dA1 GLY 43 HA3 0.01 0.19 0.63 -0.51 4.01 4.32 2d4dA1 GLU 44 H -0.01 0.38 -0.40 -0.55 8.60 8.03 2d4dA1 GLU 44 HA 0.01 0.04 0.50 -0.75 4.29 4.09 2d4dA1 GLU 44 HB2 0.01 -0.01 0.08 -0.04 2.09 2.12 2d4dA1 GLU 44 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 2d4dA1 GLU 44 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 2d4dA1 GLU 44 HG3 0.01 0.21 -0.17 -0.04 2.34 2.35 2d4dA1 ARG 45 H 0.02 0.09 0.17 -0.55 8.46 8.18 2d4dA1 ARG 45 HA 0.07 0.19 0.70 -0.75 4.34 4.55 2d4dA1 ARG 45 HB2 0.06 0.06 0.06 -0.04 1.90 2.04 2d4dA1 ARG 45 HB3 0.03 -0.00 0.11 -0.04 1.80 1.89 2d4dA1 ARG 45 HG2 0.02 -0.03 0.11 -0.04 1.67 1.72 2d4dA1 ARG 45 HG3 0.03 -0.02 -0.06 -0.04 1.67 1.58 2d4dA1 ARG 45 HD2 0.02 0.01 -0.06 -0.04 3.22 3.16 2d4dA1 ARG 45 HD3 0.01 0.01 -0.01 -0.04 3.22 3.20 2d4dA1 ILE 46 H 0.14 0.50 0.23 -0.55 8.25 8.57 2d4dA1 ILE 46 HA 0.05 0.14 0.82 -0.75 4.18 4.44 2d4dA1 ILE 46 HB 0.04 0.03 -0.20 -0.04 1.89 1.73 2d4dA1 ILE 46 HG12 0.06 0.14 -0.14 -0.04 1.49 1.51 2d4dA1 ILE 46 HG13 0.03 -0.02 0.04 -0.04 1.21 1.23 2d4dA1 ILE 46 HG23 0.18 -0.01 -0.31 -0.04 0.93 0.75 2d4dA1 ILE 46 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.80 2d4dA1 GLU 47 H 0.05 0.15 0.08 -0.55 8.60 8.34 2d4dA1 GLU 47 HA 0.08 0.10 0.85 -0.75 4.29 4.58 2d4dA1 GLU 47 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 2d4dA1 GLU 47 HB3 0.04 -0.02 0.15 -0.04 1.99 2.11 2d4dA1 GLU 47 HG2 0.03 0.05 -0.38 -0.04 2.34 2.00 2d4dA1 GLU 47 HG3 0.03 0.00 -0.04 -0.04 2.34 2.29 2d4dA1 LYS 48 H 0.12 0.26 0.19 -0.55 8.42 8.43 2d4dA1 LYS 48 HA 0.02 0.15 0.78 -0.75 4.32 4.52 2d4dA1 LYS 48 HB2 0.21 -0.02 -0.10 -0.04 1.87 1.92 2d4dA1 LYS 48 HB3 -0.07 0.06 0.02 -0.04 1.79 1.75 2d4dA1 LYS 48 HG2 0.11 -0.05 -0.57 -0.04 1.46 0.91 2d4dA1 LYS 48 HG3 -0.22 -0.01 -0.16 -0.04 1.46 1.04 2d4dA1 LYS 48 HD2 -0.01 0.12 0.00 -0.04 1.69 1.77 2d4dA1 LYS 48 HD3 0.03 -0.05 -0.17 -0.04 1.68 1.45 2d4dA1 LYS 48 HE2 -0.23 -0.06 -0.05 -0.04 2.99 2.60 2d4dA1 LYS 48 HE3 -0.24 0.03 0.01 -0.04 2.99 2.75 2d4dA1 VAL 49 H -0.01 0.15 0.15 -0.55 8.24 7.99 2d4dA1 VAL 49 HA -0.03 0.10 0.84 -0.75 4.13 4.28 2d4dA1 VAL 49 HB 0.04 -0.04 0.19 -0.04 2.12 2.27 2d4dA1 VAL 49 HG13 -0.14 0.02 -0.06 -0.04 0.97 0.75 2d4dA1 VAL 49 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 2d4dA1 GLU 50 H -0.10 0.12 0.21 -0.55 8.60 8.28 2d4dA1 GLU 50 HA -0.10 0.14 0.54 -0.75 4.29 4.11 2d4dA1 GLU 50 HB2 -0.03 -0.03 0.17 -0.04 2.09 2.15 2d4dA1 GLU 50 HB3 0.04 0.02 -0.02 -0.04 1.99 1.99 2d4dA1 GLU 50 HG2 0.18 0.01 -0.02 -0.04 2.34 2.47 2d4dA1 GLU 50 HG3 0.11 0.06 0.00 -0.04 2.34 2.47 2d4dA1 HIS 51 H -0.25 0.40 0.38 -0.55 8.41 8.39 2d4dA1 HIS 51 HA -0.16 0.11 0.72 -0.75 4.63 4.54 2d4dA1 HIS 51 HB2 -1.51 0.05 0.12 -0.04 3.26 1.88 2d4dA1 HIS 51 HB3 -0.68 -0.03 0.07 -0.04 3.20 2.51 2d4dA1 HIS 51 HD2 -0.10 0.18 0.04 -0.04 6.97 7.05 2d4dA1 HIS 51 HE1 0.05 -0.04 -0.03 -0.04 7.75 7.69 2d4dA1 SER 52 H 0.03 0.28 0.21 -0.55 8.46 8.43 2d4dA1 SER 52 HA 0.17 0.42 0.99 -0.75 4.49 5.32 2d4dA1 SER 52 HB2 0.13 -0.04 -0.01 -0.04 3.95 3.99 2d4dA1 SER 52 HB3 0.19 0.02 -0.03 -0.04 3.93 4.07 2d4dA1 ASP 53 H 0.27 0.60 0.33 -0.55 8.40 9.04 2d4dA1 ASP 53 HA 0.16 0.15 0.81 -0.75 4.63 4.99 2d4dA1 ASP 53 HB2 0.20 -0.09 0.18 -0.04 2.71 2.96 2d4dA1 ASP 53 HB3 0.14 0.03 0.04 -0.04 2.70 2.87 2d4dA1 LEU 54 H 0.16 0.22 0.13 -0.55 8.37 8.34 2d4dA1 LEU 54 HA 0.26 0.34 1.14 -0.75 4.35 5.34 2d4dA1 LEU 54 HB2 0.20 -0.02 -0.02 -0.04 1.64 1.76 2d4dA1 LEU 54 HB3 0.20 -0.03 0.11 -0.04 1.64 1.88 2d4dA1 LEU 54 HG 0.41 0.04 -0.14 -0.04 1.64 1.90 2d4dA1 LEU 54 HD13 0.36 0.04 -0.03 -0.04 0.93 1.26 2d4dA1 LEU 54 HD23 0.23 -0.01 -0.05 -0.04 0.89 1.02 2d4dA1 SER 55 H 0.25 0.61 0.41 -0.55 8.46 9.17 2d4dA1 SER 55 HA 0.08 0.14 0.67 -0.75 4.49 4.63 2d4dA1 SER 55 HB2 -0.09 -0.00 0.16 -0.04 3.95 3.97 2d4dA1 SER 55 HB3 0.04 0.02 -0.14 -0.04 3.93 3.81 2d4dA1 PHE 56 H -0.43 0.24 0.23 -0.55 8.34 7.83 2d4dA1 PHE 56 HA -0.18 0.23 0.93 -0.75 4.62 4.85 2d4dA1 PHE 56 HB2 -0.65 0.07 0.03 -0.04 3.15 2.56 2d4dA1 PHE 56 HB3 -1.63 -0.01 -0.15 -0.04 3.06 1.23 2d4dA1 PHE 56 HD2 -0.06 0.11 -0.17 -0.04 7.28 7.12 2d4dA1 PHE 56 HE2 0.13 0.00 -0.04 -0.04 7.38 7.42 2d4dA1 PHE 56 HZ 0.07 -0.01 -0.02 -0.04 7.32 7.32 2d4dA1 SER 57 H 0.15 0.48 0.23 -0.55 8.46 8.77 2d4dA1 SER 57 HA -0.07 0.26 0.93 -0.75 4.49 4.85 2d4dA1 SER 57 HB2 -0.01 -0.06 0.18 -0.04 3.95 4.02 2d4dA1 SER 57 HB3 0.12 0.07 -0.02 -0.04 3.93 4.06 2d4dA1 LYS 58 H -0.09 0.15 0.17 -0.55 8.42 8.10 2d4dA1 LYS 58 HA -0.27 0.16 0.31 -0.75 4.32 3.76 2d4dA1 LYS 58 HB2 -0.12 -0.02 0.10 -0.04 1.87 1.80 2d4dA1 LYS 58 HB3 -0.16 0.06 0.06 -0.04 1.79 1.71 2d4dA1 LYS 58 HG2 -0.09 -0.06 0.09 -0.04 1.46 1.35 2d4dA1 LYS 58 HG3 -0.08 0.03 0.05 -0.04 1.46 1.42 2d4dA1 LYS 58 HD2 -0.06 0.02 0.02 -0.04 1.69 1.63 2d4dA1 LYS 58 HD3 -0.08 0.03 0.01 -0.04 1.68 1.60 2d4dA1 LYS 58 HE2 -0.03 0.02 0.00 -0.04 2.99 2.93 2d4dA1 LYS 58 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 2d4dA1 ASP 59 H -0.14 0.02 -0.11 -0.55 8.40 7.62 2d4dA1 ASP 59 HA -0.26 0.23 0.69 -0.75 4.63 4.53 2d4dA1 ASP 59 HB2 -0.06 -0.08 0.05 -0.04 2.71 2.58 2d4dA1 ASP 59 HB3 -0.04 0.05 0.05 -0.04 2.70 2.71 2d4dA1 PHE 60 H -0.36 0.28 -0.73 -0.55 8.34 6.98 2d4dA1 PHE 60 HA 0.01 0.11 0.22 -0.75 4.62 4.21 2d4dA1 PHE 60 HB2 -0.00 0.11 -0.16 -0.04 3.15 3.06 2d4dA1 PHE 60 HB3 0.17 -0.05 0.10 -0.04 3.06 3.24 2d4dA1 PHE 60 HD2 -0.06 0.01 -0.08 -0.04 7.28 7.11 2d4dA1 PHE 60 HE2 0.06 -0.04 -0.01 -0.04 7.38 7.35 2d4dA1 PHE 60 HZ 0.04 -0.05 0.01 -0.04 7.32 7.28 2d4dA1 SER 61 H 0.05 -0.13 -0.35 -0.55 8.46 7.48 2d4dA1 SER 61 HA 0.07 0.34 0.59 -0.75 4.49 4.73 2d4dA1 SER 61 HB2 0.01 -0.17 -0.04 -0.04 3.95 3.70 2d4dA1 SER 61 HB3 -0.29 -0.04 -0.10 -0.04 3.93 3.46 2d4dA1 PHE 62 H -0.36 0.70 0.22 -0.55 8.34 8.35 2d4dA1 PHE 62 HA -0.15 0.25 1.10 -0.75 4.62 5.07 2d4dA1 PHE 62 HB2 -1.40 0.11 0.04 -0.04 3.15 1.85 2d4dA1 PHE 62 HB3 -0.68 0.00 0.02 -0.04 3.06 2.36 2d4dA1 PHE 62 HD2 -0.07 0.10 -0.13 -0.04 7.28 7.14 2d4dA1 PHE 62 HE2 -0.03 0.01 -0.08 -0.04 7.38 7.24 2d4dA1 PHE 62 HZ -0.31 -0.02 -0.06 -0.04 7.32 6.89 2d4dA1 TYR 63 H 0.15 0.64 0.35 -0.55 8.29 8.89 2d4dA1 TYR 63 HA 0.11 0.23 1.02 -0.75 4.56 5.16 2d4dA1 TYR 63 HB2 0.11 -0.04 0.02 -0.04 3.06 3.11 2d4dA1 TYR 63 HB3 0.26 0.02 -0.04 -0.04 2.98 3.18 2d4dA1 TYR 63 HD2 -0.03 0.06 -0.16 -0.04 7.15 6.98 2d4dA1 TYR 63 HE2 -0.01 -0.01 -0.11 -0.04 6.85 6.68 2d4dA1 LEU 64 H 0.33 0.80 0.36 -0.55 8.37 9.30 2d4dA1 LEU 64 HA 0.31 0.37 1.20 -0.75 4.35 5.48 2d4dA1 LEU 64 HB2 0.38 -0.01 -0.07 -0.04 1.64 1.90 2d4dA1 LEU 64 HB3 0.25 0.01 0.18 -0.04 1.64 2.04 2d4dA1 LEU 64 HG 0.17 -0.03 -0.29 -0.04 1.64 1.44 2d4dA1 LEU 64 HD13 0.20 0.02 -0.14 -0.04 0.93 0.97 2d4dA1 LEU 64 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.73 2d4dA1 LEU 65 H 0.31 0.60 0.32 -0.55 8.37 9.05 2d4dA1 LEU 65 HA 0.39 0.20 1.01 -0.75 4.35 5.19 2d4dA1 LEU 65 HB2 0.23 -0.01 0.05 -0.04 1.64 1.87 2d4dA1 LEU 65 HB3 0.27 -0.07 0.17 -0.04 1.64 1.96 2d4dA1 LEU 65 HG 0.31 0.02 -0.31 -0.04 1.64 1.62 2d4dA1 LEU 65 HD13 0.16 0.02 -0.13 -0.04 0.93 0.94 2d4dA1 LEU 65 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.65 2d4dA1 TYR 66 H 0.32 0.68 0.24 -0.55 8.29 8.99 2d4dA1 TYR 66 HA 0.09 0.28 1.02 -0.75 4.56 5.20 2d4dA1 TYR 66 HB2 -0.05 -0.04 0.00 -0.04 3.06 2.94 2d4dA1 TYR 66 HB3 -0.13 0.03 0.22 -0.04 2.98 3.06 2d4dA1 TYR 66 HD2 -0.61 -0.02 -0.06 -0.04 7.15 6.42 2d4dA1 TYR 66 HE2 -1.10 -0.07 -0.16 -0.04 6.85 5.48 2d4dA1 TYR 67 H -0.23 0.64 0.35 -0.55 8.29 8.49 2d4dA1 TYR 67 HA 0.30 0.30 1.06 -0.75 4.56 5.47 2d4dA1 TYR 67 HB2 0.07 0.04 -0.02 -0.04 3.06 3.11 2d4dA1 TYR 67 HB3 0.06 -0.08 -0.31 -0.04 2.98 2.61 2d4dA1 TYR 67 HD2 0.07 -0.01 -0.37 -0.04 7.15 6.80 2d4dA1 TYR 67 HE2 -0.22 -0.01 -0.17 -0.04 6.85 6.40 2d4dA1 THR 68 H 0.04 0.62 0.34 -0.55 8.28 8.73 2d4dA1 THR 68 HA 0.20 0.09 0.68 -0.75 4.39 4.61 2d4dA1 THR 68 HB -0.02 0.02 -0.22 -0.04 4.32 4.06 2d4dA1 THR 68 HG23 -1.06 0.00 -0.14 -0.04 1.22 -0.02 2d4dA1 GLU 69 H -0.15 0.11 0.20 -0.55 8.60 8.21 2d4dA1 GLU 69 HA -0.93 0.19 0.84 -0.75 4.29 3.65 2d4dA1 GLU 69 HB2 -0.57 -0.05 0.18 -0.04 2.09 1.62 2d4dA1 GLU 69 HB3 -0.30 -0.03 0.08 -0.04 1.99 1.70 2d4dA1 GLU 69 HG2 -0.46 0.16 0.22 -0.04 2.34 2.22 2d4dA1 GLU 69 HG3 -1.34 -0.04 0.06 -0.04 2.34 0.98 2d4dA1 PHE 70 H -0.06 0.78 0.47 -0.55 8.34 8.98 2d4dA1 PHE 70 HA -0.28 0.06 0.36 -0.75 4.62 4.00 2d4dA1 PHE 70 HB2 -0.50 -0.05 0.05 -0.04 3.15 2.62 2d4dA1 PHE 70 HB3 -0.56 0.09 -0.17 -0.04 3.06 2.38 2d4dA1 PHE 70 HD2 -1.02 0.06 -0.12 -0.04 7.28 6.16 2d4dA1 PHE 70 HE2 -0.55 -0.01 -0.24 -0.04 7.38 6.54 2d4dA1 PHE 70 HZ -0.75 -0.01 -0.11 -0.04 7.32 6.42 2d4dA1 THR 71 H -0.19 0.18 0.03 -0.55 8.28 7.75 2d4dA1 THR 71 HA -0.42 0.22 0.75 -0.75 4.39 4.18 2d4dA1 THR 71 HB -0.11 -0.05 0.18 -0.04 4.32 4.29 2d4dA1 THR 71 HG23 -0.11 0.02 -0.02 -0.04 1.22 1.06 2d4dA1 PRO 72 HA -0.08 0.01 0.52 -0.51 4.44 4.38 2d4dA1 PRO 72 HB2 0.01 0.13 -0.06 -0.04 2.28 2.32 2d4dA1 PRO 72 HB3 -0.38 -0.01 0.02 -0.04 2.02 1.61 2d4dA1 PRO 72 HG2 -0.27 0.03 0.02 -0.04 2.03 1.77 2d4dA1 PRO 72 HG3 -0.67 0.03 -0.03 -0.04 2.03 1.32 2d4dA1 PRO 72 HD2 -0.56 0.14 0.13 -0.04 3.68 3.35 2d4dA1 PRO 72 HD3 -1.94 0.15 -0.25 -0.04 3.65 1.57 2d4dA1 THR 73 H 0.16 0.10 0.19 -0.55 8.28 8.18 2d4dA1 THR 73 HA 0.02 0.21 0.81 -0.75 4.39 4.68 2d4dA1 THR 73 HB 0.08 -0.25 0.06 -0.04 4.32 4.17 2d4dA1 THR 73 HG23 0.02 -0.04 0.14 -0.04 1.22 1.30 2d4dA1 GLU 74 H 0.03 0.14 0.15 -0.55 8.60 8.37 2d4dA1 GLU 74 HA 0.04 0.19 0.65 -0.75 4.29 4.42 2d4dA1 GLU 74 HB2 0.02 -0.04 0.16 -0.04 2.09 2.19 2d4dA1 GLU 74 HB3 0.02 0.04 -0.04 -0.04 1.99 1.96 2d4dA1 GLU 74 HG2 0.02 0.05 0.08 -0.04 2.34 2.45 2d4dA1 GLU 74 HG3 0.01 0.00 0.03 -0.04 2.34 2.35 2d4dA1 LYS 75 H 0.03 -0.01 -0.03 -0.55 8.42 7.85 2d4dA1 LYS 75 HA 0.03 0.19 0.48 -0.75 4.32 4.27 2d4dA1 LYS 75 HB2 0.02 0.04 0.08 -0.04 1.87 1.96 2d4dA1 LYS 75 HB3 0.02 -0.02 0.06 -0.04 1.79 1.80 2d4dA1 LYS 75 HG2 0.03 -0.11 0.01 -0.04 1.46 1.34 2d4dA1 LYS 75 HG3 0.02 0.03 -0.22 -0.04 1.46 1.24 2d4dA1 LYS 75 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2d4dA1 LYS 75 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 2d4dA1 LYS 75 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2d4dA1 LYS 75 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 2d4dA1 ASP 76 H 0.08 -0.04 -0.33 -0.55 8.40 7.56 2d4dA1 ASP 76 HA 0.01 0.10 0.65 -0.75 4.63 4.63 2d4dA1 ASP 76 HB2 0.16 -0.13 0.11 -0.04 2.71 2.80 2d4dA1 ASP 76 HB3 0.00 0.03 -0.10 -0.04 2.70 2.58 2d4dA1 GLU 77 H -0.03 0.11 0.15 -0.55 8.60 8.28 2d4dA1 GLU 77 HA 0.15 0.26 0.88 -0.75 4.29 4.82 2d4dA1 GLU 77 HB2 0.04 0.11 -0.00 -0.04 2.09 2.20 2d4dA1 GLU 77 HB3 0.02 -0.16 0.19 -0.04 1.99 2.00 2d4dA1 GLU 77 HG2 0.09 -0.02 -0.27 -0.04 2.34 2.09 2d4dA1 GLU 77 HG3 0.08 0.10 -0.02 -0.04 2.34 2.46 2d4dA1 TYR 78 H 0.44 0.26 0.15 -0.55 8.29 8.60 2d4dA1 TYR 78 HA 0.13 0.27 0.90 -0.75 4.56 5.11 2d4dA1 TYR 78 HB2 0.29 -0.02 0.10 -0.04 3.06 3.39 2d4dA1 TYR 78 HB3 0.03 0.05 -0.00 -0.04 2.98 3.02 2d4dA1 TYR 78 HD2 0.08 0.09 -0.06 -0.04 7.15 7.22 2d4dA1 TYR 78 HE2 0.03 -0.04 -0.06 -0.04 6.85 6.74 2d4dA1 ALA 79 H 0.30 0.54 0.27 -0.55 8.40 8.95 2d4dA1 ALA 79 HA 0.26 0.18 0.73 -0.75 4.34 4.76 2d4dA1 ALA 79 HB3 0.13 -0.01 -0.28 -0.04 1.41 1.21 2d4dA1 CYS 80 H 0.18 0.70 0.26 -0.55 8.50 9.10 2d4dA1 CYS 80 HA 0.01 0.20 0.94 -0.75 4.58 4.98 2d4dA1 CYS 80 HB2 0.13 -0.01 -0.01 -0.04 2.97 3.04 2d4dA1 CYS 80 HB3 0.04 -0.02 0.09 -0.04 2.97 3.04 2d4dA1 ARG 81 H -0.13 0.73 0.28 -0.55 8.46 8.79 2d4dA1 ARG 81 HA -0.05 0.35 1.07 -0.75 4.34 4.96 2d4dA1 ARG 81 HB2 -0.01 -0.04 -0.18 -0.04 1.90 1.63 2d4dA1 ARG 81 HB3 -0.06 -0.03 -0.03 -0.04 1.80 1.64 2d4dA1 ARG 81 HG2 -0.07 -0.02 -0.43 -0.04 1.67 1.11 2d4dA1 ARG 81 HG3 -0.04 0.04 -0.30 -0.04 1.67 1.34 2d4dA1 ARG 81 HD2 -0.03 0.00 -0.17 -0.04 3.22 2.99 2d4dA1 ARG 81 HD3 -0.01 0.00 -0.17 -0.04 3.22 3.00 2d4dA1 VAL 82 H -0.09 0.70 0.26 -0.55 8.24 8.56 2d4dA1 VAL 82 HA -0.20 0.31 1.08 -0.75 4.13 4.57 2d4dA1 VAL 82 HB -0.12 0.01 0.12 -0.04 2.12 2.10 2d4dA1 VAL 82 HG13 -0.22 -0.01 -0.17 -0.04 0.97 0.53 2d4dA1 VAL 82 HG23 -0.20 -0.01 -0.21 -0.04 0.95 0.49 2d4dA1 ASN 83 H -0.14 0.76 0.37 -0.55 8.53 8.98 2d4dA1 ASN 83 HA -0.06 0.14 0.85 -0.75 4.76 4.94 2d4dA1 ASN 83 HB2 -0.10 -0.03 0.12 -0.04 2.88 2.83 2d4dA1 ASN 83 HB3 -0.08 0.02 -0.08 -0.04 2.79 2.61 2d4dA1 ASN 83 HD21 -0.05 0.01 -0.12 -0.04 7.03 6.82 2d4dA1 ASN 83 HD22 -0.08 -0.02 -0.17 -0.04 7.74 7.43 2d4dA1 HIS 84 H -0.01 0.41 0.17 -0.55 8.41 8.44 2d4dA1 HIS 84 HA -0.12 0.20 0.74 -0.75 4.63 4.69 2d4dA1 HIS 84 HB2 -0.21 0.05 -0.24 -0.04 3.26 2.82 2d4dA1 HIS 84 HB3 -0.11 -0.05 -0.03 -0.04 3.20 2.96 2d4dA1 HIS 84 HD2 -0.21 0.19 0.10 -0.04 6.97 7.00 2d4dA1 HIS 84 HE1 0.06 0.21 -0.11 -0.04 7.75 7.87 2d4dA1 VAL 85 H -0.80 0.26 0.11 -0.55 8.24 7.26 2d4dA1 VAL 85 HA -0.14 0.10 0.23 -0.75 4.13 3.57 2d4dA1 VAL 85 HB -0.12 0.00 0.05 -0.04 2.12 2.01 2d4dA1 VAL 85 HG13 -0.17 0.00 0.02 -0.04 0.97 0.78 2d4dA1 VAL 85 HG23 -0.33 0.01 0.05 -0.04 0.95 0.63 2d4dA1 THR 86 H 0.17 0.05 -0.37 -0.55 8.28 7.57 2d4dA1 THR 86 HA 0.05 0.10 0.38 -0.75 4.39 4.17 2d4dA1 THR 86 HB 0.09 -0.02 0.00 -0.04 4.32 4.36 2d4dA1 THR 86 HG23 0.18 -0.01 -0.24 -0.04 1.22 1.11 2d4dA1 LEU 87 H 0.04 0.51 -0.38 -0.55 8.37 7.99 2d4dA1 LEU 87 HA 0.01 0.08 0.84 -0.75 4.35 4.52 2d4dA1 LEU 87 HB2 0.01 -0.09 0.18 -0.04 1.64 1.69 2d4dA1 LEU 87 HB3 -0.01 0.31 0.07 -0.04 1.64 1.96 2d4dA1 LEU 87 HG 0.03 -0.12 -0.15 -0.04 1.64 1.36 2d4dA1 LEU 87 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 2d4dA1 LEU 87 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 2d4dA1 SER 88 H -0.00 0.14 0.14 -0.55 8.46 8.19 2d4dA1 SER 88 HA -0.01 0.10 0.31 -0.75 4.49 4.13 2d4dA1 SER 88 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 2d4dA1 SER 88 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 2d4dA1 GLN 89 H -0.01 0.07 -0.13 -0.55 8.47 7.85 2d4dA1 GLN 89 HA -0.02 0.17 0.74 -0.75 4.36 4.51 2d4dA1 GLN 89 HB2 -0.01 -0.11 -0.01 -0.04 2.15 1.98 2d4dA1 GLN 89 HB3 -0.01 0.09 -0.15 -0.04 2.02 1.92 2d4dA1 GLN 89 HG2 -0.01 0.03 0.01 -0.04 2.40 2.40 2d4dA1 GLN 89 HG3 -0.01 0.04 0.08 -0.04 2.39 2.46 2d4dA1 GLN 89 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2d4dA1 GLN 89 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.66 2d4dA1 PRO 90 HA -0.04 0.16 0.62 -0.51 4.44 4.67 2d4dA1 PRO 90 HB2 -0.03 -0.03 -0.07 -0.04 2.28 2.11 2d4dA1 PRO 90 HB3 -0.04 0.01 -0.10 -0.04 2.02 1.85 2d4dA1 PRO 90 HG2 -0.02 0.01 0.02 -0.04 2.03 2.00 2d4dA1 PRO 90 HG3 -0.03 0.03 0.01 -0.04 2.03 2.00 2d4dA1 PRO 90 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 2d4dA1 PRO 90 HD3 -0.02 0.17 0.14 -0.04 3.65 3.90 2d4dA1 LYS 91 H -0.04 0.52 0.36 -0.55 8.42 8.71 2d4dA1 LYS 91 HA -0.01 0.12 0.89 -0.75 4.32 4.56 2d4dA1 LYS 91 HB2 -0.03 0.03 0.13 -0.04 1.87 1.96 2d4dA1 LYS 91 HB3 -0.04 -0.05 0.11 -0.04 1.79 1.77 2d4dA1 LYS 91 HG2 -0.00 0.04 -0.07 -0.04 1.46 1.39 2d4dA1 LYS 91 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.44 2d4dA1 LYS 91 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 2d4dA1 LYS 91 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.52 2d4dA1 LYS 91 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2d4dA1 LYS 91 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2d4dA1 ILE 92 H 0.00 0.20 0.14 -0.55 8.25 8.04 2d4dA1 ILE 92 HA 0.01 0.32 0.99 -0.75 4.18 4.75 2d4dA1 ILE 92 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 2d4dA1 ILE 92 HG12 0.01 -0.01 -0.20 -0.04 1.49 1.25 2d4dA1 ILE 92 HG13 -0.00 -0.00 -0.40 -0.04 1.21 0.76 2d4dA1 ILE 92 HG23 0.05 -0.02 -0.29 -0.04 0.93 0.63 2d4dA1 ILE 92 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 2d4dA1 VAL 93 H 0.05 0.72 0.25 -0.55 8.24 8.71 2d4dA1 VAL 93 HA 0.06 0.14 0.95 -0.75 4.13 4.53 2d4dA1 VAL 93 HB 0.07 -0.05 0.07 -0.04 2.12 2.17 2d4dA1 VAL 93 HG13 0.10 0.04 -0.08 -0.04 0.97 1.00 2d4dA1 VAL 93 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 2d4dA1 LYS 94 H 0.09 0.15 0.13 -0.55 8.42 8.24 2d4dA1 LYS 94 HA 0.17 0.07 0.60 -0.75 4.32 4.41 2d4dA1 LYS 94 HB2 0.08 -0.02 0.11 -0.04 1.87 1.99 2d4dA1 LYS 94 HB3 0.10 0.13 0.02 -0.04 1.79 1.99 2d4dA1 LYS 94 HG2 0.09 -0.01 -0.08 -0.04 1.46 1.41 2d4dA1 LYS 94 HG3 0.07 -0.04 -0.06 -0.04 1.46 1.39 2d4dA1 LYS 94 HD2 0.05 0.01 0.01 -0.04 1.69 1.71 2d4dA1 LYS 94 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 2d4dA1 LYS 94 HE2 0.04 -0.02 -0.07 -0.04 2.99 2.91 2d4dA1 LYS 94 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 2d4dA1 PHE 95 H 0.34 0.70 0.25 -0.55 8.34 9.08 2d4dA1 PHE 95 HA 0.12 0.16 0.30 -0.75 4.62 4.44 2d4dA1 PHE 95 HB2 0.10 -0.02 -0.09 -0.04 3.15 3.09 2d4dA1 PHE 95 HB3 0.18 0.03 0.11 -0.04 3.06 3.34 2d4dA1 PHE 95 HD2 0.17 0.04 -0.08 -0.04 7.28 7.36 2d4dA1 PHE 95 HE2 0.16 -0.05 0.00 -0.04 7.38 7.45 2d4dA1 PHE 95 HZ 0.16 0.00 -0.02 -0.04 7.32 7.42