============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 14 1.000 -2.124 -4.136 -9.824 -99.200 -91.000 TYR 17 0.840 -9.502 -8.313 -2.811 -99.200 -91.000 PHE 25 1.000 4.273 -8.663 1.784 -99.200 -91.000 PHE 26 1.000 6.320 0.082 -0.881 -99.200 -91.000 TYR 31 0.840 13.365 -2.752 0.465 -99.200 -91.000 PHE 37 1.000 7.621 -9.805 -4.640 -99.200 -91.000 TRP 54 1.040 1.560 -1.404 -7.054 -99.200 -91.000 TRP6 54 1.020 2.190 -1.195 -4.790 -99.200 -91.000 PHE 55 1.000 5.037 -5.306 -3.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da2A2 GLY 1 HA2 0.01 -0.06 0.16 -0.51 4.01 3.60 2da2A2 GLY 1 HA3 0.01 -0.07 0.21 -0.51 4.01 3.65 2da2A2 SER 2 H 0.01 0.12 0.09 -0.55 8.46 8.14 2da2A2 SER 2 HA 0.00 0.12 0.81 -0.75 4.49 4.67 2da2A2 SER 2 HB2 0.00 -0.08 0.00 -0.04 3.95 3.84 2da2A2 SER 2 HB3 0.01 0.00 -0.01 -0.04 3.93 3.89 2da2A2 SER 3 H 0.00 -0.03 0.11 -0.55 8.46 8.01 2da2A2 SER 3 HA 0.00 0.25 0.90 -0.75 4.49 4.89 2da2A2 SER 3 HB2 0.00 0.01 -0.01 -0.04 3.95 3.91 2da2A2 SER 3 HB3 0.00 0.09 -0.12 -0.04 3.93 3.86 2da2A2 GLY 4 H 0.00 0.02 0.06 -0.55 8.43 7.96 2da2A2 GLY 4 HA2 0.00 0.21 0.77 -0.51 4.01 4.48 2da2A2 GLY 4 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 2da2A2 SER 5 H 0.00 0.30 -0.07 -0.55 8.46 8.14 2da2A2 SER 5 HA 0.00 0.05 0.59 -0.75 4.49 4.38 2da2A2 SER 5 HB2 0.00 0.02 -0.21 -0.04 3.95 3.72 2da2A2 SER 5 HB3 0.00 0.02 -0.05 -0.04 3.93 3.86 2da2A2 SER 6 H 0.00 0.08 0.05 -0.55 8.46 8.05 2da2A2 SER 6 HA 0.00 0.04 0.30 -0.75 4.49 4.07 2da2A2 SER 6 HB2 0.00 0.08 0.06 -0.04 3.95 4.05 2da2A2 SER 6 HB3 0.00 -0.06 0.12 -0.04 3.93 3.94 2da2A2 GLY 7 H 0.00 0.08 0.14 -0.55 8.43 8.09 2da2A2 GLY 7 HA2 0.00 0.08 0.37 -0.51 4.01 3.95 2da2A2 GLY 7 HA3 -0.00 -0.01 0.34 -0.51 4.01 3.83 2da2A2 ARG 8 H 0.00 0.08 -0.15 -0.55 8.46 7.84 2da2A2 ARG 8 HA 0.01 0.20 0.82 -0.75 4.34 4.62 2da2A2 ARG 8 HB2 0.01 0.01 -0.06 -0.04 1.90 1.82 2da2A2 ARG 8 HB3 0.01 0.04 -0.17 -0.04 1.80 1.63 2da2A2 ARG 8 HG2 0.00 -0.08 -0.02 -0.04 1.67 1.53 2da2A2 ARG 8 HG3 0.00 0.04 -0.33 -0.04 1.67 1.34 2da2A2 ARG 8 HD2 0.00 -0.00 -0.10 -0.04 3.22 3.08 2da2A2 ARG 8 HD3 0.01 0.02 -0.12 -0.04 3.22 3.08 2da2A2 SER 9 H 0.01 0.11 0.08 -0.55 8.46 8.11 2da2A2 SER 9 HA 0.00 0.21 0.92 -0.75 4.49 4.87 2da2A2 SER 9 HB2 0.01 -0.06 0.12 -0.04 3.95 3.99 2da2A2 SER 9 HB3 0.00 0.01 -0.02 -0.04 3.93 3.89 2da2A2 SER 10 H 0.01 0.08 0.16 -0.55 8.46 8.17 2da2A2 SER 10 HA -0.01 0.22 0.88 -0.75 4.49 4.83 2da2A2 SER 10 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 2da2A2 SER 10 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 2da2A2 ARG 11 H -0.02 0.21 0.05 -0.55 8.46 8.15 2da2A2 ARG 11 HA -0.01 0.19 0.83 -0.75 4.34 4.59 2da2A2 ARG 11 HB2 -0.02 0.01 0.15 -0.04 1.90 2.01 2da2A2 ARG 11 HB3 -0.02 0.00 0.08 -0.04 1.80 1.82 2da2A2 ARG 11 HG2 -0.00 0.03 -0.10 -0.04 1.67 1.56 2da2A2 ARG 11 HG3 -0.00 0.01 -0.27 -0.04 1.67 1.36 2da2A2 ARG 11 HD2 -0.00 0.02 -0.07 -0.04 3.22 3.12 2da2A2 ARG 11 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2da2A2 THR 12 H -0.07 0.28 -0.12 -0.55 8.28 7.81 2da2A2 THR 12 HA -0.18 0.18 0.79 -0.75 4.39 4.43 2da2A2 THR 12 HB -0.27 0.00 0.13 -0.04 4.32 4.14 2da2A2 THR 12 HG23 -0.44 0.02 -0.13 -0.04 1.22 0.63 2da2A2 ARG 13 H -0.16 0.26 0.03 -0.55 8.46 8.04 2da2A2 ARG 13 HA -0.10 0.04 0.54 -0.75 4.34 4.05 2da2A2 ARG 13 HB2 -0.03 -0.00 0.03 -0.04 1.90 1.86 2da2A2 ARG 13 HB3 -0.06 -0.01 0.14 -0.04 1.80 1.83 2da2A2 ARG 13 HG2 0.02 0.19 -0.24 -0.04 1.67 1.59 2da2A2 ARG 13 HG3 0.04 -0.03 0.01 -0.04 1.67 1.66 2da2A2 ARG 13 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2da2A2 ARG 13 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2da2A2 PHE 14 H 0.11 0.12 0.19 -0.55 8.34 8.21 2da2A2 PHE 14 HA -0.02 0.15 0.58 -0.75 4.62 4.58 2da2A2 PHE 14 HB2 -0.06 -0.01 -0.01 -0.04 3.15 3.03 2da2A2 PHE 14 HB3 -0.11 -0.10 0.10 -0.04 3.06 2.90 2da2A2 PHE 14 HD2 -0.00 -0.04 0.02 -0.04 7.28 7.22 2da2A2 PHE 14 HE2 0.12 -0.03 -0.04 -0.04 7.38 7.39 2da2A2 PHE 14 HZ 0.09 0.03 -0.03 -0.04 7.32 7.37 2da2A2 THR 15 H 0.13 0.12 0.20 -0.55 8.28 8.18 2da2A2 THR 15 HA 0.08 0.30 0.92 -0.75 4.39 4.93 2da2A2 THR 15 HB 0.07 0.16 0.04 -0.04 4.32 4.55 2da2A2 THR 15 HG23 0.12 -0.04 0.10 -0.04 1.22 1.36 2da2A2 ASP 16 H 0.06 0.27 0.15 -0.55 8.40 8.33 2da2A2 ASP 16 HA 0.04 0.09 0.31 -0.75 4.63 4.31 2da2A2 ASP 16 HB2 0.07 -0.00 0.06 -0.04 2.71 2.80 2da2A2 ASP 16 HB3 0.05 0.08 0.05 -0.04 2.70 2.83 2da2A2 TYR 17 H 0.16 0.05 -0.37 -0.55 8.29 7.58 2da2A2 TYR 17 HA -0.00 0.09 0.38 -0.75 4.56 4.27 2da2A2 TYR 17 HB2 0.00 0.04 0.08 -0.04 3.06 3.14 2da2A2 TYR 17 HB3 0.01 -0.07 0.07 -0.04 2.98 2.95 2da2A2 TYR 17 HD2 0.00 -0.03 0.03 -0.04 7.15 7.11 2da2A2 TYR 17 HE2 0.00 0.04 -0.02 -0.04 6.85 6.84 2da2A2 GLN 18 H -0.08 0.21 -0.07 -0.55 8.47 8.00 2da2A2 GLN 18 HA -0.55 0.12 0.58 -0.75 4.36 3.75 2da2A2 GLN 18 HB2 -0.02 -0.13 0.21 -0.04 2.15 2.17 2da2A2 GLN 18 HB3 -0.18 0.04 0.05 -0.04 2.02 1.88 2da2A2 GLN 18 HG2 -0.43 0.07 0.03 -0.04 2.40 2.03 2da2A2 GLN 18 HG3 -0.02 -0.11 0.14 -0.04 2.39 2.36 2da2A2 GLN 18 HE21 -0.07 0.02 0.08 -0.04 6.97 6.95 2da2A2 GLN 18 HE22 0.03 0.12 -0.01 -0.04 7.69 7.79 2da2A2 LEU 19 H -0.09 0.58 -0.06 -0.55 8.37 8.25 2da2A2 LEU 19 HA -0.42 0.02 0.31 -0.75 4.35 3.50 2da2A2 LEU 19 HB2 -0.02 0.01 -0.11 -0.04 1.64 1.49 2da2A2 LEU 19 HB3 -0.02 0.04 -0.05 -0.04 1.64 1.56 2da2A2 LEU 19 HG 0.06 -0.10 -0.28 -0.04 1.64 1.29 2da2A2 LEU 19 HD13 0.11 0.02 -0.15 -0.04 0.93 0.87 2da2A2 LEU 19 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 2da2A2 ARG 20 H -0.09 0.47 -0.59 -0.55 8.46 7.70 2da2A2 ARG 20 HA -0.03 0.03 0.42 -0.75 4.34 4.00 2da2A2 ARG 20 HB2 0.02 0.18 0.12 -0.04 1.90 2.17 2da2A2 ARG 20 HB3 0.01 0.10 0.12 -0.04 1.80 1.99 2da2A2 ARG 20 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 2da2A2 ARG 20 HG3 0.04 -0.03 -0.01 -0.04 1.67 1.63 2da2A2 ARG 20 HD2 0.05 0.01 -0.07 -0.04 3.22 3.16 2da2A2 ARG 20 HD3 0.01 0.01 -0.52 -0.04 3.22 2.68 2da2A2 VAL 21 H -0.15 0.37 -0.04 -0.55 8.24 7.87 2da2A2 VAL 21 HA -0.02 0.06 0.47 -0.75 4.13 3.88 2da2A2 VAL 21 HB -0.20 0.06 0.18 -0.04 2.12 2.11 2da2A2 VAL 21 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 2da2A2 VAL 21 HG23 -0.07 0.06 0.10 -0.04 0.95 1.01 2da2A2 LEU 22 H -0.30 0.62 -0.08 -0.55 8.37 8.06 2da2A2 LEU 22 HA -0.17 0.04 0.41 -0.75 4.35 3.88 2da2A2 LEU 22 HB2 -0.94 0.02 0.07 -0.04 1.64 0.74 2da2A2 LEU 22 HB3 -1.40 0.01 -0.02 -0.04 1.64 0.18 2da2A2 LEU 22 HG -0.48 0.12 -0.00 -0.04 1.64 1.23 2da2A2 LEU 22 HD13 -1.23 -0.03 -0.17 -0.04 0.93 -0.54 2da2A2 LEU 22 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.50 2da2A2 GLN 23 H -0.27 0.60 -0.16 -0.55 8.47 8.10 2da2A2 GLN 23 HA 0.11 0.04 0.47 -0.75 4.36 4.23 2da2A2 GLN 23 HB2 -0.01 0.11 0.17 -0.04 2.15 2.38 2da2A2 GLN 23 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2da2A2 GLN 23 HG2 0.15 -0.01 0.04 -0.04 2.40 2.54 2da2A2 GLN 23 HG3 0.06 -0.02 -0.01 -0.04 2.39 2.39 2da2A2 GLN 23 HE21 0.07 0.03 0.02 -0.04 6.97 7.06 2da2A2 GLN 23 HE22 0.21 -0.01 0.03 -0.04 7.69 7.88 2da2A2 ASP 24 H -0.01 0.51 -0.22 -0.55 8.40 8.13 2da2A2 ASP 24 HA 0.05 0.02 0.43 -0.75 4.63 4.37 2da2A2 ASP 24 HB2 0.02 0.09 0.16 -0.04 2.71 2.94 2da2A2 ASP 24 HB3 0.04 0.05 0.16 -0.04 2.70 2.91 2da2A2 PHE 25 H 0.18 0.45 -0.28 -0.55 8.34 8.14 2da2A2 PHE 25 HA 0.03 0.02 0.51 -0.75 4.62 4.43 2da2A2 PHE 25 HB2 0.03 0.05 0.13 -0.04 3.15 3.31 2da2A2 PHE 25 HB3 0.26 0.09 0.10 -0.04 3.06 3.47 2da2A2 PHE 25 HD2 0.13 0.16 -0.10 -0.04 7.28 7.43 2da2A2 PHE 25 HE2 -0.08 -0.05 -0.04 -0.04 7.38 7.17 2da2A2 PHE 25 HZ -0.12 -0.11 -0.04 -0.04 7.32 7.01 2da2A2 PHE 26 H 0.25 0.26 -0.31 -0.55 8.34 7.99 2da2A2 PHE 26 HA 0.08 0.33 0.45 -0.75 4.62 4.73 2da2A2 PHE 26 HB2 -0.40 0.01 0.12 -0.04 3.15 2.84 2da2A2 PHE 26 HB3 0.02 0.04 0.19 -0.04 3.06 3.26 2da2A2 PHE 26 HD2 -0.28 0.01 -0.15 -0.04 7.28 6.82 2da2A2 PHE 26 HE2 -0.14 0.07 -0.07 -0.04 7.38 7.21 2da2A2 PHE 26 HZ -0.14 0.06 -0.34 -0.04 7.32 6.85 2da2A2 ASP 27 H 0.23 0.62 -0.03 -0.55 8.40 8.67 2da2A2 ASP 27 HA 0.13 0.01 0.30 -0.75 4.63 4.32 2da2A2 ASP 27 HB2 0.13 0.05 0.12 -0.04 2.71 2.97 2da2A2 ASP 27 HB3 0.05 0.05 0.03 -0.04 2.70 2.79 2da2A2 ALA 28 H -0.02 0.13 -0.76 -0.55 8.40 7.20 2da2A2 ALA 28 HA -0.06 0.10 0.73 -0.75 4.34 4.35 2da2A2 ALA 28 HB3 -0.15 -0.02 0.05 -0.04 1.41 1.25 2da2A2 ASN 29 H -0.10 0.59 -0.00 -0.55 8.53 8.47 2da2A2 ASN 29 HA -0.01 0.04 0.73 -0.75 4.76 4.76 2da2A2 ASN 29 HB2 -0.15 0.03 -0.18 -0.04 2.88 2.54 2da2A2 ASN 29 HB3 -0.15 0.02 0.09 -0.04 2.79 2.70 2da2A2 ASN 29 HD21 0.16 0.01 -0.09 -0.04 7.03 7.07 2da2A2 ASN 29 HD22 0.09 0.16 0.12 -0.04 7.74 8.08 2da2A2 ALA 30 H -0.05 0.13 0.12 -0.55 8.40 8.05 2da2A2 ALA 30 HA 0.08 0.19 0.94 -0.75 4.34 4.79 2da2A2 ALA 30 HB3 -1.14 0.02 0.08 -0.04 1.41 0.32 2da2A2 TYR 31 H 0.17 0.01 -0.06 -0.55 8.29 7.85 2da2A2 TYR 31 HA 0.17 0.24 0.81 -0.75 4.56 5.02 2da2A2 TYR 31 HB2 0.05 -0.04 0.12 -0.04 3.06 3.15 2da2A2 TYR 31 HB3 0.07 0.01 0.15 -0.04 2.98 3.17 2da2A2 TYR 31 HD2 0.02 -0.04 -0.01 -0.04 7.15 7.08 2da2A2 TYR 31 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.78 2da2A2 PRO 32 HA 0.13 0.04 0.42 -0.51 4.44 4.53 2da2A2 PRO 32 HB2 -0.28 -0.05 -0.06 -0.04 2.28 1.84 2da2A2 PRO 32 HB3 0.23 0.06 0.02 -0.04 2.02 2.29 2da2A2 PRO 32 HG2 -1.19 -0.00 -0.12 -0.04 2.03 0.67 2da2A2 PRO 32 HG3 -0.50 0.14 -0.11 -0.04 2.03 1.53 2da2A2 PRO 32 HD2 0.14 0.26 -0.48 -0.04 3.68 3.55 2da2A2 PRO 32 HD3 0.21 0.04 -0.34 -0.04 3.65 3.51 2da2A2 LYS 33 H 0.11 0.06 0.17 -0.55 8.42 8.22 2da2A2 LYS 33 HA 0.18 0.30 0.74 -0.75 4.32 4.79 2da2A2 LYS 33 HB2 0.08 -0.08 0.12 -0.04 1.87 1.95 2da2A2 LYS 33 HB3 0.08 -0.06 0.16 -0.04 1.79 1.92 2da2A2 LYS 33 HG2 0.10 0.14 -0.04 -0.04 1.46 1.62 2da2A2 LYS 33 HG3 0.08 0.03 0.04 -0.04 1.46 1.58 2da2A2 LYS 33 HD2 0.05 -0.04 0.05 -0.04 1.69 1.71 2da2A2 LYS 33 HD3 0.05 0.08 0.02 -0.04 1.68 1.79 2da2A2 LYS 33 HE2 0.05 0.02 0.03 -0.04 2.99 3.05 2da2A2 LYS 33 HE3 0.04 -0.08 0.03 -0.04 2.99 2.95 2da2A2 ASP 34 H 0.08 0.24 0.14 -0.55 8.40 8.32 2da2A2 ASP 34 HA 0.06 0.08 0.32 -0.75 4.63 4.35 2da2A2 ASP 34 HB2 0.01 0.05 -0.01 -0.04 2.71 2.71 2da2A2 ASP 34 HB3 -0.02 0.08 0.12 -0.04 2.70 2.84 2da2A2 ASP 35 H 0.06 0.09 -0.21 -0.55 8.40 7.79 2da2A2 ASP 35 HA 0.03 0.08 0.34 -0.75 4.63 4.33 2da2A2 ASP 35 HB2 0.04 -0.00 0.09 -0.04 2.71 2.79 2da2A2 ASP 35 HB3 0.04 0.01 0.00 -0.04 2.70 2.71 2da2A2 GLU 36 H 0.07 0.08 -0.26 -0.55 8.60 7.94 2da2A2 GLU 36 HA 0.03 0.08 0.45 -0.75 4.29 4.09 2da2A2 GLU 36 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 2da2A2 GLU 36 HB3 0.12 0.07 0.01 -0.04 1.99 2.15 2da2A2 GLU 36 HG2 0.08 -0.10 0.10 -0.04 2.34 2.37 2da2A2 GLU 36 HG3 0.13 0.05 0.08 -0.04 2.34 2.55 2da2A2 PHE 37 H 0.08 0.62 -0.09 -0.55 8.34 8.40 2da2A2 PHE 37 HA -0.40 0.03 0.29 -0.75 4.62 3.79 2da2A2 PHE 37 HB2 -0.13 0.09 0.06 -0.04 3.15 3.13 2da2A2 PHE 37 HB3 -0.17 -0.10 -0.05 -0.04 3.06 2.69 2da2A2 PHE 37 HD2 -0.23 -0.05 -0.34 -0.04 7.28 6.62 2da2A2 PHE 37 HE2 -0.29 0.22 -0.29 -0.04 7.38 6.99 2da2A2 PHE 37 HZ -0.16 0.08 -0.09 -0.04 7.32 7.12 2da2A2 GLU 38 H 0.05 0.53 -0.48 -0.55 8.60 8.16 2da2A2 GLU 38 HA 0.00 -0.05 0.40 -0.75 4.29 3.89 2da2A2 GLU 38 HB2 0.01 0.35 0.17 -0.04 2.09 2.58 2da2A2 GLU 38 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.91 2da2A2 GLU 38 HG2 0.02 0.08 0.00 -0.04 2.34 2.40 2da2A2 GLU 38 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 2da2A2 GLN 39 H -0.03 0.51 -0.14 -0.55 8.47 8.26 2da2A2 GLN 39 HA -0.01 0.02 0.40 -0.75 4.36 4.01 2da2A2 GLN 39 HB2 -0.02 0.14 0.17 -0.04 2.15 2.39 2da2A2 GLN 39 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 2da2A2 GLN 39 HG2 0.02 -0.04 0.09 -0.04 2.40 2.42 2da2A2 GLN 39 HG3 0.02 0.09 0.23 -0.04 2.39 2.68 2da2A2 GLN 39 HE21 0.11 -0.04 0.07 -0.04 6.97 7.06 2da2A2 GLN 39 HE22 0.08 -0.00 0.01 -0.04 7.69 7.74 2da2A2 LEU 40 H -0.18 0.35 -0.26 -0.55 8.37 7.74 2da2A2 LEU 40 HA -0.10 0.07 0.56 -0.75 4.35 4.12 2da2A2 LEU 40 HB2 -0.31 0.13 0.13 -0.04 1.64 1.55 2da2A2 LEU 40 HB3 -0.23 -0.05 -0.01 -0.04 1.64 1.31 2da2A2 LEU 40 HG -0.46 -0.01 -0.03 -0.04 1.64 1.09 2da2A2 LEU 40 HD13 -1.12 0.00 -0.05 -0.04 0.93 -0.27 2da2A2 LEU 40 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.70 2da2A2 SER 41 H -0.07 0.57 0.03 -0.55 8.46 8.44 2da2A2 SER 41 HA -0.03 -0.02 0.43 -0.75 4.49 4.12 2da2A2 SER 41 HB2 -0.01 -0.15 0.10 -0.04 3.95 3.85 2da2A2 SER 41 HB3 -0.01 0.00 0.19 -0.04 3.93 4.07 2da2A2 ASN 42 H -0.02 0.57 -0.31 -0.55 8.53 8.22 2da2A2 ASN 42 HA 0.00 0.06 0.51 -0.75 4.76 4.58 2da2A2 ASN 42 HB2 -0.00 0.13 0.12 -0.04 2.88 3.08 2da2A2 ASN 42 HB3 0.00 -0.03 -0.01 -0.04 2.79 2.71 2da2A2 ASN 42 HD21 -0.00 0.28 -0.15 -0.04 7.03 7.11 2da2A2 ASN 42 HD22 0.00 -0.10 -0.04 -0.04 7.74 7.56 2da2A2 LEU 43 H -0.02 0.27 -0.22 -0.55 8.37 7.85 2da2A2 LEU 43 HA 0.03 0.08 0.54 -0.75 4.35 4.24 2da2A2 LEU 43 HB2 0.01 0.02 0.16 -0.04 1.64 1.79 2da2A2 LEU 43 HB3 -0.03 0.02 0.32 -0.04 1.64 1.92 2da2A2 LEU 43 HG -0.01 -0.00 -0.24 -0.04 1.64 1.34 2da2A2 LEU 43 HD13 0.09 -0.01 0.01 -0.04 0.93 0.99 2da2A2 LEU 43 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 2da2A2 LEU 44 H -0.05 0.67 0.14 -0.55 8.37 8.58 2da2A2 LEU 44 HA -0.05 0.08 0.49 -0.75 4.35 4.11 2da2A2 LEU 44 HB2 -0.09 0.00 0.01 -0.04 1.64 1.53 2da2A2 LEU 44 HB3 -0.13 -0.08 0.09 -0.04 1.64 1.48 2da2A2 LEU 44 HG -0.15 0.04 0.10 -0.04 1.64 1.59 2da2A2 LEU 44 HD13 -0.24 -0.01 -0.01 -0.04 0.93 0.62 2da2A2 LEU 44 HD23 -0.44 -0.01 0.04 -0.04 0.89 0.44 2da2A2 ASN 45 H -0.00 0.07 -0.85 -0.55 8.53 7.20 2da2A2 ASN 45 HA 0.01 0.14 0.30 -0.75 4.76 4.45 2da2A2 ASN 45 HB2 0.03 0.05 -0.23 -0.04 2.88 2.69 2da2A2 ASN 45 HB3 0.03 0.14 0.16 -0.04 2.79 3.08 2da2A2 ASN 45 HD21 0.02 0.11 0.05 -0.04 7.03 7.16 2da2A2 ASN 45 HD22 0.01 -0.08 0.03 -0.04 7.74 7.66 2da2A2 LEU 46 H -0.01 0.09 -0.11 -0.55 8.37 7.80 2da2A2 LEU 46 HA 0.03 0.23 0.89 -0.75 4.35 4.74 2da2A2 LEU 46 HB2 0.02 -0.08 -0.11 -0.04 1.64 1.43 2da2A2 LEU 46 HB3 0.10 -0.02 -0.03 -0.04 1.64 1.64 2da2A2 LEU 46 HG 0.03 0.16 -0.38 -0.04 1.64 1.40 2da2A2 LEU 46 HD13 0.20 -0.03 -0.09 -0.04 0.93 0.97 2da2A2 LEU 46 HD23 0.05 0.03 -0.08 -0.04 0.89 0.85 2da2A2 PRO 47 HA 0.00 0.11 0.46 -0.51 4.44 4.50 2da2A2 PRO 47 HB2 0.01 -0.13 0.02 -0.04 2.28 2.14 2da2A2 PRO 47 HB3 0.01 0.13 0.10 -0.04 2.02 2.22 2da2A2 PRO 47 HG2 0.04 -0.10 0.12 -0.04 2.03 2.05 2da2A2 PRO 47 HG3 0.02 0.12 0.08 -0.04 2.03 2.21 2da2A2 PRO 47 HD2 0.05 0.10 0.20 -0.04 3.68 3.99 2da2A2 PRO 47 HD3 0.02 0.27 0.19 -0.04 3.65 4.09 2da2A2 THR 48 H -0.01 0.24 0.18 -0.55 8.28 8.14 2da2A2 THR 48 HA 0.01 0.11 0.33 -0.75 4.39 4.09 2da2A2 THR 48 HB -0.20 0.04 -0.05 -0.04 4.32 4.06 2da2A2 THR 48 HG23 0.01 0.05 -0.08 -0.04 1.22 1.16 2da2A2 ARG 49 H -0.03 0.10 -0.29 -0.55 8.46 7.69 2da2A2 ARG 49 HA -0.06 0.08 0.34 -0.75 4.34 3.94 2da2A2 ARG 49 HB2 -0.01 0.07 0.06 -0.04 1.90 1.97 2da2A2 ARG 49 HB3 -0.02 -0.01 0.07 -0.04 1.80 1.80 2da2A2 ARG 49 HG2 0.00 0.04 -0.04 -0.04 1.67 1.63 2da2A2 ARG 49 HG3 0.02 -0.10 -0.11 -0.04 1.67 1.44 2da2A2 ARG 49 HD2 0.03 0.00 -0.20 -0.04 3.22 3.01 2da2A2 ARG 49 HD3 0.03 -0.01 -0.43 -0.04 3.22 2.77 2da2A2 VAL 50 H 0.04 0.46 -0.44 -0.55 8.24 7.75 2da2A2 VAL 50 HA 0.14 0.08 0.57 -0.75 4.13 4.17 2da2A2 VAL 50 HB 0.12 0.20 0.09 -0.04 2.12 2.50 2da2A2 VAL 50 HG13 0.39 -0.00 -0.16 -0.04 0.97 1.16 2da2A2 VAL 50 HG23 0.06 -0.02 -0.00 -0.04 0.95 0.95 2da2A2 ILE 51 H 0.08 0.32 -0.08 -0.55 8.25 8.02 2da2A2 ILE 51 HA 0.13 0.07 0.46 -0.75 4.18 4.09 2da2A2 ILE 51 HB 0.15 0.04 0.03 -0.04 1.89 2.08 2da2A2 ILE 51 HG12 -0.06 -0.01 -0.14 -0.04 1.49 1.24 2da2A2 ILE 51 HG13 0.04 0.09 -0.19 -0.04 1.21 1.11 2da2A2 ILE 51 HG23 -0.25 -0.00 -0.01 -0.04 0.93 0.63 2da2A2 ILE 51 HD13 -0.06 -0.01 -0.20 -0.04 0.88 0.57 2da2A2 VAL 52 H 0.04 0.59 -0.19 -0.55 8.24 8.12 2da2A2 VAL 52 HA 0.13 0.09 0.44 -0.75 4.13 4.04 2da2A2 VAL 52 HB -0.07 0.05 0.09 -0.04 2.12 2.15 2da2A2 VAL 52 HG13 -0.10 0.00 -0.14 -0.04 0.97 0.70 2da2A2 VAL 52 HG23 -0.64 -0.03 -0.15 -0.04 0.95 0.09 2da2A2 VAL 53 H 0.12 0.36 -0.12 -0.55 8.24 8.05 2da2A2 VAL 53 HA 0.10 0.05 0.39 -0.75 4.13 3.92 2da2A2 VAL 53 HB 0.17 0.08 0.14 -0.04 2.12 2.47 2da2A2 VAL 53 HG13 0.08 -0.01 0.01 -0.04 0.97 1.01 2da2A2 VAL 53 HG23 0.06 0.09 0.12 -0.04 0.95 1.18 2da2A2 TRP 54 H 0.40 0.29 -0.41 -0.55 7.97 7.70 2da2A2 TRP 54 HA 0.05 0.04 0.45 -0.75 4.62 4.40 2da2A2 TRP 54 HB2 0.06 0.06 0.11 -0.04 3.23 3.41 2da2A2 TRP 54 HB3 0.12 0.09 0.09 -0.04 3.23 3.49 2da2A2 TRP 54 HD1 0.04 0.00 0.01 -0.04 7.22 7.24 2da2A2 TRP 54 HE1 -0.13 -0.03 -0.02 -0.04 10.20 9.99 2da2A2 TRP 54 HE3 -0.24 0.11 -0.50 -0.04 7.59 6.93 2da2A2 TRP 54 HZ2 -0.25 -0.00 -0.04 -0.04 7.44 7.10 2da2A2 TRP 54 HZ3 -0.97 0.08 -0.08 -0.04 7.13 6.12 2da2A2 TRP 54 HH2 -0.50 0.02 -0.08 -0.04 7.19 6.59 2da2A2 PHE 55 H 0.76 0.42 -0.19 -0.55 8.34 8.78 2da2A2 PHE 55 HA 0.43 0.02 0.46 -0.75 4.62 4.78 2da2A2 PHE 55 HB2 0.42 0.09 0.24 -0.04 3.15 3.86 2da2A2 PHE 55 HB3 0.31 0.06 0.01 -0.04 3.06 3.40 2da2A2 PHE 55 HD2 0.29 0.05 0.06 -0.04 7.28 7.64 2da2A2 PHE 55 HE2 -0.06 0.07 -0.01 -0.04 7.38 7.34 2da2A2 PHE 55 HZ -0.15 -0.04 -0.00 -0.04 7.32 7.09 2da2A2 GLN 56 H 0.26 0.63 -0.14 -0.55 8.47 8.68 2da2A2 GLN 56 HA 0.12 0.06 0.42 -0.75 4.36 4.21 2da2A2 GLN 56 HB2 0.08 0.06 0.19 -0.04 2.15 2.44 2da2A2 GLN 56 HB3 0.05 -0.03 -0.00 -0.04 2.02 1.99 2da2A2 GLN 56 HG2 0.11 -0.00 0.03 -0.04 2.40 2.49 2da2A2 GLN 56 HG3 0.11 0.10 -0.06 -0.04 2.39 2.50 2da2A2 GLN 56 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 2da2A2 GLN 56 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 2da2A2 ASN 57 H -0.04 0.50 -0.08 -0.55 8.53 8.36 2da2A2 ASN 57 HA -0.08 0.03 0.43 -0.75 4.76 4.39 2da2A2 ASN 57 HB2 -0.25 0.10 0.19 -0.04 2.88 2.88 2da2A2 ASN 57 HB3 -0.21 -0.03 -0.01 -0.04 2.79 2.50 2da2A2 ASN 57 HD21 -0.01 0.53 0.25 -0.04 7.03 7.76 2da2A2 ASN 57 HD22 -0.00 -0.07 0.06 -0.04 7.74 7.69 2da2A2 ALA 58 H -0.51 0.53 -0.13 -0.55 8.40 7.75 2da2A2 ALA 58 HA -0.65 -0.04 0.34 -0.75 4.34 3.24 2da2A2 ALA 58 HB3 -1.54 0.04 0.10 -0.04 1.41 -0.03 2da2A2 ARG 59 H 0.00 0.41 -0.53 -0.55 8.46 7.79 2da2A2 ARG 59 HA 0.23 0.01 0.48 -0.75 4.34 4.30 2da2A2 ARG 59 HB2 0.06 0.23 0.20 -0.04 1.90 2.35 2da2A2 ARG 59 HB3 0.07 -0.08 0.03 -0.04 1.80 1.78 2da2A2 ARG 59 HG2 -0.08 -0.10 0.05 -0.04 1.67 1.50 2da2A2 ARG 59 HG3 0.14 0.31 0.15 -0.04 1.67 2.22 2da2A2 ARG 59 HD2 -0.28 -0.10 0.00 -0.04 3.22 2.80 2da2A2 ARG 59 HD3 -0.81 0.23 0.03 -0.04 3.22 2.64 2da2A2 GLN 60 H -0.03 0.38 -0.00 -0.55 8.47 8.28 2da2A2 GLN 60 HA 0.01 0.01 0.40 -0.75 4.36 4.02 2da2A2 GLN 60 HB2 -0.05 0.05 0.16 -0.04 2.15 2.27 2da2A2 GLN 60 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.93 2da2A2 GLN 60 HG2 -0.00 0.28 0.13 -0.04 2.40 2.76 2da2A2 GLN 60 HG3 -0.01 -0.08 0.01 -0.04 2.39 2.27 2da2A2 GLN 60 HE21 0.04 0.12 0.02 -0.04 6.97 7.11 2da2A2 GLN 60 HE22 0.05 -0.04 -0.02 -0.04 7.69 7.63 2da2A2 LYS 61 H -0.10 0.54 -0.19 -0.55 8.42 8.12 2da2A2 LYS 61 HA -0.06 0.05 0.46 -0.75 4.32 4.01 2da2A2 LYS 61 HB2 -0.19 0.05 0.06 -0.04 1.87 1.75 2da2A2 LYS 61 HB3 -0.11 -0.05 -0.01 -0.04 1.79 1.58 2da2A2 LYS 61 HG2 -0.11 -0.05 -0.04 -0.04 1.46 1.23 2da2A2 LYS 61 HG3 -0.13 0.02 -0.06 -0.04 1.46 1.25 2da2A2 LYS 61 HD2 -0.22 -0.08 -0.16 -0.04 1.69 1.20 2da2A2 LYS 61 HD3 -0.33 0.02 -0.17 -0.04 1.68 1.16 2da2A2 LYS 61 HE2 -0.13 -0.02 -0.05 -0.04 2.99 2.75 2da2A2 LYS 61 HE3 -0.21 -0.05 -0.05 -0.04 2.99 2.63 2da2A2 ALA 62 H -0.05 0.45 -0.10 -0.55 8.40 8.17 2da2A2 ALA 62 HA 0.00 -0.04 0.46 -0.75 4.34 4.00 2da2A2 ALA 62 HB3 0.12 0.03 0.12 -0.04 1.41 1.64 2da2A2 ARG 63 H 0.04 0.53 -0.16 -0.55 8.46 8.31 2da2A2 ARG 63 HA 0.04 -0.04 0.43 -0.75 4.34 4.01 2da2A2 ARG 63 HB2 0.04 -0.18 0.18 -0.04 1.90 1.90 2da2A2 ARG 63 HB3 0.06 -0.00 0.14 -0.04 1.80 1.96 2da2A2 ARG 63 HG2 0.02 0.13 0.15 -0.04 1.67 1.93 2da2A2 ARG 63 HG3 0.02 0.11 -0.25 -0.04 1.67 1.51 2da2A2 ARG 63 HD2 0.05 -0.09 0.01 -0.04 3.22 3.14 2da2A2 ARG 63 HD3 0.05 -0.05 -0.18 -0.04 3.22 3.00 2da2A2 LYS 64 H 0.02 0.01 0.17 -0.55 8.42 8.07 2da2A2 LYS 64 HA 0.01 0.22 0.76 -0.75 4.32 4.55 2da2A2 LYS 64 HB2 0.01 0.02 0.08 -0.04 1.87 1.93 2da2A2 LYS 64 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 2da2A2 LYS 64 HG2 0.01 -0.03 -0.12 -0.04 1.46 1.27 2da2A2 LYS 64 HG3 0.00 0.03 0.07 -0.04 1.46 1.53 2da2A2 LYS 64 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2da2A2 LYS 64 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2da2A2 LYS 64 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2da2A2 LYS 64 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2da2A2 SER 65 H 0.00 0.23 0.17 -0.55 8.46 8.32 2da2A2 SER 65 HA 0.00 -0.01 0.46 -0.75 4.49 4.19 2da2A2 SER 65 HB2 0.00 0.25 -0.07 -0.04 3.95 4.09 2da2A2 SER 65 HB3 -0.00 0.05 -0.13 -0.04 3.93 3.81 2da2A2 GLY 66 H 0.00 0.22 0.16 -0.55 8.43 8.26 2da2A2 GLY 66 HA2 -0.00 0.16 0.51 -0.51 4.01 4.17 2da2A2 GLY 66 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 2da2A2 PRO 67 HA -0.00 0.07 0.46 -0.51 4.44 4.46 2da2A2 PRO 67 HB2 -0.00 0.05 0.11 -0.04 2.28 2.39 2da2A2 PRO 67 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2da2A2 PRO 67 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 2da2A2 PRO 67 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 2da2A2 PRO 67 HD2 -0.00 0.12 0.19 -0.04 3.68 3.95 2da2A2 PRO 67 HD3 -0.00 0.16 0.14 -0.04 3.65 3.91 2da2A2 SER 68 H 0.00 0.28 0.31 -0.55 8.46 8.50 2da2A2 SER 68 HA 0.00 0.05 0.29 -0.75 4.49 4.07 2da2A2 SER 68 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 2da2A2 SER 68 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.84 2da2A2 SER 69 H 0.00 0.06 -0.66 -0.55 8.46 7.32 2da2A2 SER 69 HA -0.00 0.01 0.24 -0.75 4.49 3.98 2da2A2 SER 69 HB2 -0.00 -0.04 -0.06 -0.04 3.95 3.80 2da2A2 SER 69 HB3 0.00 0.01 0.03 -0.04 3.93 3.93 2da2A2 GLY 70 H -0.00 0.10 0.16 -0.55 8.43 8.15 2da2A2 GLY 70 HA2 0.00 0.22 0.76 -0.51 4.01 4.48 2da2A2 GLY 70 HA3 0.00 0.06 0.21 -0.51 4.01 3.77