============================================================================= 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 -1.972 -3.935 -9.777 -99.200 -91.000 TYR 17 0.840 -9.371 -8.351 -2.726 -99.200 -91.000 PHE 25 1.000 4.308 -8.693 1.806 -99.200 -91.000 PHE 26 1.000 6.266 0.099 -0.888 -99.200 -91.000 TYR 31 0.840 13.606 -2.656 0.154 -99.200 -91.000 PHE 37 1.000 7.608 -9.926 -4.603 -99.200 -91.000 TRP 54 1.040 1.579 -1.513 -7.131 -99.200 -91.000 TRP6 54 1.020 2.239 -1.286 -4.877 -99.200 -91.000 PHE 55 1.000 5.011 -5.360 -3.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da2A3 GLY 1 HA2 -0.00 -0.10 0.22 -0.51 4.01 3.61 2da2A3 GLY 1 HA3 -0.00 0.01 0.14 -0.51 4.01 3.64 2da2A3 SER 2 H -0.00 0.10 0.08 -0.55 8.46 8.09 2da2A3 SER 2 HA -0.00 -0.01 0.29 -0.75 4.49 4.02 2da2A3 SER 2 HB2 -0.00 0.27 -0.08 -0.04 3.95 4.10 2da2A3 SER 2 HB3 -0.00 -0.04 0.22 -0.04 3.93 4.07 2da2A3 SER 3 H -0.00 0.09 -0.16 -0.55 8.46 7.84 2da2A3 SER 3 HA -0.00 0.16 0.89 -0.75 4.49 4.78 2da2A3 SER 3 HB2 -0.00 -0.03 -0.09 -0.04 3.95 3.79 2da2A3 SER 3 HB3 -0.01 0.13 -0.17 -0.04 3.93 3.84 2da2A3 GLY 4 H -0.00 0.12 0.10 -0.55 8.43 8.10 2da2A3 GLY 4 HA2 -0.00 0.19 0.79 -0.51 4.01 4.48 2da2A3 GLY 4 HA3 -0.00 0.02 0.23 -0.51 4.01 3.75 2da2A3 SER 5 H -0.00 0.07 0.18 -0.55 8.46 8.16 2da2A3 SER 5 HA -0.00 0.16 0.99 -0.75 4.49 4.88 2da2A3 SER 5 HB2 -0.00 0.07 0.05 -0.04 3.95 4.03 2da2A3 SER 5 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.90 2da2A3 SER 6 H 0.00 0.12 0.10 -0.55 8.46 8.13 2da2A3 SER 6 HA 0.00 0.06 0.29 -0.75 4.49 4.08 2da2A3 SER 6 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 2da2A3 SER 6 HB3 0.00 0.03 -0.11 -0.04 3.93 3.81 2da2A3 GLY 7 H 0.00 0.12 0.06 -0.55 8.43 8.07 2da2A3 GLY 7 HA2 -0.00 0.14 0.75 -0.51 4.01 4.39 2da2A3 GLY 7 HA3 -0.00 0.06 0.28 -0.51 4.01 3.84 2da2A3 ARG 8 H -0.00 0.25 0.10 -0.55 8.46 8.26 2da2A3 ARG 8 HA 0.00 0.04 0.27 -0.75 4.34 3.90 2da2A3 ARG 8 HB2 -0.00 0.03 0.11 -0.04 1.90 2.00 2da2A3 ARG 8 HB3 -0.00 -0.04 0.09 -0.04 1.80 1.81 2da2A3 ARG 8 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.60 2da2A3 ARG 8 HG3 -0.00 0.02 -0.14 -0.04 1.67 1.51 2da2A3 ARG 8 HD2 0.00 -0.00 0.01 -0.04 3.22 3.18 2da2A3 ARG 8 HD3 0.00 0.01 0.05 -0.04 3.22 3.23 2da2A3 SER 9 H -0.00 0.06 -0.32 -0.55 8.46 7.65 2da2A3 SER 9 HA -0.00 0.18 0.94 -0.75 4.49 4.86 2da2A3 SER 9 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.97 2da2A3 SER 9 HB3 -0.00 0.00 -0.02 -0.04 3.93 3.87 2da2A3 SER 10 H -0.00 0.25 0.02 -0.55 8.46 8.18 2da2A3 SER 10 HA -0.01 0.03 0.51 -0.75 4.49 4.26 2da2A3 SER 10 HB2 -0.00 0.10 -0.34 -0.04 3.95 3.66 2da2A3 SER 10 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.92 2da2A3 ARG 11 H -0.02 0.19 0.02 -0.55 8.46 8.10 2da2A3 ARG 11 HA -0.02 0.23 0.93 -0.75 4.34 4.72 2da2A3 ARG 11 HB2 -0.02 -0.00 0.17 -0.04 1.90 2.00 2da2A3 ARG 11 HB3 -0.03 0.01 0.09 -0.04 1.80 1.83 2da2A3 ARG 11 HG2 -0.01 -0.07 -0.22 -0.04 1.67 1.32 2da2A3 ARG 11 HG3 -0.01 0.01 -0.02 -0.04 1.67 1.61 2da2A3 ARG 11 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2da2A3 ARG 11 HD3 -0.01 0.09 0.03 -0.04 3.22 3.29 2da2A3 THR 12 H -0.05 0.26 -0.10 -0.55 8.28 7.84 2da2A3 THR 12 HA -0.17 0.14 0.70 -0.75 4.39 4.31 2da2A3 THR 12 HB -0.08 0.01 0.17 -0.04 4.32 4.38 2da2A3 THR 12 HG23 -0.26 0.01 -0.05 -0.04 1.22 0.87 2da2A3 ARG 13 H -0.21 0.29 0.14 -0.55 8.46 8.14 2da2A3 ARG 13 HA -0.23 0.17 0.82 -0.75 4.34 4.35 2da2A3 ARG 13 HB2 -0.06 0.00 -0.05 -0.04 1.90 1.75 2da2A3 ARG 13 HB3 -0.07 -0.00 -0.03 -0.04 1.80 1.65 2da2A3 ARG 13 HG2 0.02 -0.00 -0.01 -0.04 1.67 1.64 2da2A3 ARG 13 HG3 0.06 -0.08 0.14 -0.04 1.67 1.75 2da2A3 ARG 13 HD2 0.06 0.01 0.01 -0.04 3.22 3.27 2da2A3 ARG 13 HD3 0.05 0.03 -0.02 -0.04 3.22 3.24 2da2A3 PHE 14 H 0.16 0.18 0.16 -0.55 8.34 8.29 2da2A3 PHE 14 HA -0.02 0.22 0.94 -0.75 4.62 5.00 2da2A3 PHE 14 HB2 -0.04 0.01 -0.04 -0.04 3.15 3.04 2da2A3 PHE 14 HB3 -0.12 -0.09 0.04 -0.04 3.06 2.86 2da2A3 PHE 14 HD2 -0.01 -0.03 -0.04 -0.04 7.28 7.16 2da2A3 PHE 14 HE2 0.11 0.00 -0.10 -0.04 7.38 7.35 2da2A3 PHE 14 HZ 0.13 0.06 -0.08 -0.04 7.32 7.39 2da2A3 THR 15 H 0.11 0.13 0.20 -0.55 8.28 8.18 2da2A3 THR 15 HA 0.08 0.30 0.92 -0.75 4.39 4.93 2da2A3 THR 15 HB 0.07 0.14 0.03 -0.04 4.32 4.51 2da2A3 THR 15 HG23 0.14 -0.05 0.08 -0.04 1.22 1.35 2da2A3 ASP 16 H 0.07 0.25 0.15 -0.55 8.40 8.33 2da2A3 ASP 16 HA 0.04 0.10 0.31 -0.75 4.63 4.32 2da2A3 ASP 16 HB2 0.07 -0.02 0.07 -0.04 2.71 2.80 2da2A3 ASP 16 HB3 0.05 0.08 0.04 -0.04 2.70 2.84 2da2A3 TYR 17 H 0.17 0.04 -0.40 -0.55 8.29 7.54 2da2A3 TYR 17 HA 0.00 0.11 0.39 -0.75 4.56 4.30 2da2A3 TYR 17 HB2 0.01 0.04 0.08 -0.04 3.06 3.15 2da2A3 TYR 17 HB3 0.01 -0.08 0.08 -0.04 2.98 2.95 2da2A3 TYR 17 HD2 0.00 -0.03 0.02 -0.04 7.15 7.11 2da2A3 TYR 17 HE2 0.00 0.05 -0.02 -0.04 6.85 6.84 2da2A3 GLN 18 H -0.05 0.08 -0.02 -0.55 8.47 7.94 2da2A3 GLN 18 HA -0.52 0.11 0.51 -0.75 4.36 3.70 2da2A3 GLN 18 HB2 0.03 -0.14 0.22 -0.04 2.15 2.22 2da2A3 GLN 18 HB3 -0.07 0.05 0.04 -0.04 2.02 2.01 2da2A3 GLN 18 HG2 -0.32 0.06 0.06 -0.04 2.40 2.17 2da2A3 GLN 18 HG3 0.01 -0.13 0.16 -0.04 2.39 2.39 2da2A3 GLN 18 HE21 -0.04 0.01 0.09 -0.04 6.97 6.99 2da2A3 GLN 18 HE22 0.02 0.12 0.01 -0.04 7.69 7.80 2da2A3 LEU 19 H -0.06 0.62 -0.09 -0.55 8.37 8.30 2da2A3 LEU 19 HA -0.38 0.01 0.30 -0.75 4.35 3.53 2da2A3 LEU 19 HB2 -0.01 0.02 -0.14 -0.04 1.64 1.47 2da2A3 LEU 19 HB3 -0.02 0.03 -0.06 -0.04 1.64 1.55 2da2A3 LEU 19 HG 0.08 -0.10 -0.32 -0.04 1.64 1.26 2da2A3 LEU 19 HD13 0.11 0.02 -0.14 -0.04 0.93 0.87 2da2A3 LEU 19 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.75 2da2A3 ARG 20 H -0.08 0.41 -0.63 -0.55 8.46 7.60 2da2A3 ARG 20 HA -0.02 0.02 0.41 -0.75 4.34 3.99 2da2A3 ARG 20 HB2 0.03 0.15 0.15 -0.04 1.90 2.19 2da2A3 ARG 20 HB3 0.01 0.16 0.18 -0.04 1.80 2.11 2da2A3 ARG 20 HG2 0.02 -0.03 0.05 -0.04 1.67 1.66 2da2A3 ARG 20 HG3 0.05 -0.03 -0.00 -0.04 1.67 1.64 2da2A3 ARG 20 HD2 0.03 0.04 -0.21 -0.04 3.22 3.04 2da2A3 ARG 20 HD3 0.01 -0.06 -0.31 -0.04 3.22 2.82 2da2A3 VAL 21 H -0.16 0.40 -0.05 -0.55 8.24 7.89 2da2A3 VAL 21 HA -0.02 0.07 0.53 -0.75 4.13 3.95 2da2A3 VAL 21 HB -0.20 0.06 0.18 -0.04 2.12 2.12 2da2A3 VAL 21 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.84 2da2A3 VAL 21 HG23 -0.08 0.05 0.07 -0.04 0.95 0.95 2da2A3 LEU 22 H -0.29 0.65 0.00 -0.55 8.37 8.19 2da2A3 LEU 22 HA -0.17 0.04 0.40 -0.75 4.35 3.86 2da2A3 LEU 22 HB2 -0.93 -0.00 0.06 -0.04 1.64 0.73 2da2A3 LEU 22 HB3 -1.54 0.02 -0.04 -0.04 1.64 0.04 2da2A3 LEU 22 HG -0.42 0.09 -0.02 -0.04 1.64 1.25 2da2A3 LEU 22 HD13 -1.07 -0.02 -0.16 -0.04 0.93 -0.37 2da2A3 LEU 22 HD23 -0.24 -0.00 -0.05 -0.04 0.89 0.55 2da2A3 GLN 23 H -0.27 0.62 -0.16 -0.55 8.47 8.11 2da2A3 GLN 23 HA 0.10 0.05 0.49 -0.75 4.36 4.24 2da2A3 GLN 23 HB2 -0.02 0.11 0.16 -0.04 2.15 2.36 2da2A3 GLN 23 HB3 0.01 0.04 0.05 -0.04 2.02 2.07 2da2A3 GLN 23 HG2 0.14 -0.01 0.04 -0.04 2.40 2.53 2da2A3 GLN 23 HG3 0.06 -0.02 -0.01 -0.04 2.39 2.37 2da2A3 GLN 23 HE21 -0.00 0.04 0.04 -0.04 6.97 7.00 2da2A3 GLN 23 HE22 0.21 -0.00 0.04 -0.04 7.69 7.90 2da2A3 ASP 24 H -0.02 0.38 -0.31 -0.55 8.40 7.91 2da2A3 ASP 24 HA 0.04 0.02 0.45 -0.75 4.63 4.39 2da2A3 ASP 24 HB2 0.02 0.11 0.19 -0.04 2.71 2.99 2da2A3 ASP 24 HB3 0.04 0.02 0.23 -0.04 2.70 2.94 2da2A3 PHE 25 H 0.17 0.53 -0.20 -0.55 8.34 8.29 2da2A3 PHE 25 HA 0.03 0.01 0.49 -0.75 4.62 4.40 2da2A3 PHE 25 HB2 0.03 0.03 0.13 -0.04 3.15 3.29 2da2A3 PHE 25 HB3 0.25 0.08 0.08 -0.04 3.06 3.43 2da2A3 PHE 25 HD2 0.13 0.15 -0.10 -0.04 7.28 7.43 2da2A3 PHE 25 HE2 -0.07 -0.04 -0.04 -0.04 7.38 7.19 2da2A3 PHE 25 HZ -0.10 -0.11 -0.02 -0.04 7.32 7.04 2da2A3 PHE 26 H 0.22 0.23 -0.40 -0.55 8.34 7.83 2da2A3 PHE 26 HA 0.06 0.33 0.44 -0.75 4.62 4.70 2da2A3 PHE 26 HB2 -0.48 0.02 0.12 -0.04 3.15 2.76 2da2A3 PHE 26 HB3 -0.01 0.02 0.19 -0.04 3.06 3.23 2da2A3 PHE 26 HD2 -0.24 -0.00 -0.16 -0.04 7.28 6.84 2da2A3 PHE 26 HE2 -0.12 0.06 -0.13 -0.04 7.38 7.14 2da2A3 PHE 26 HZ -0.12 0.14 -0.28 -0.04 7.32 7.02 2da2A3 ASP 27 H 0.25 0.61 -0.02 -0.55 8.40 8.70 2da2A3 ASP 27 HA 0.15 0.01 0.29 -0.75 4.63 4.33 2da2A3 ASP 27 HB2 0.13 0.08 0.14 -0.04 2.71 3.02 2da2A3 ASP 27 HB3 0.05 0.04 0.03 -0.04 2.70 2.78 2da2A3 ALA 28 H -0.02 0.15 -0.76 -0.55 8.40 7.21 2da2A3 ALA 28 HA -0.06 0.08 0.70 -0.75 4.34 4.31 2da2A3 ALA 28 HB3 -0.15 -0.02 0.04 -0.04 1.41 1.25 2da2A3 ASN 29 H -0.11 0.57 -0.03 -0.55 8.53 8.42 2da2A3 ASN 29 HA -0.03 0.04 0.76 -0.75 4.76 4.77 2da2A3 ASN 29 HB2 -0.17 0.02 -0.16 -0.04 2.88 2.52 2da2A3 ASN 29 HB3 -0.25 0.03 0.11 -0.04 2.79 2.64 2da2A3 ASN 29 HD21 0.14 0.02 -0.15 -0.04 7.03 7.01 2da2A3 ASN 29 HD22 0.08 0.15 0.12 -0.04 7.74 8.04 2da2A3 ALA 30 H -0.01 0.13 0.11 -0.55 8.40 8.08 2da2A3 ALA 30 HA 0.07 0.19 0.92 -0.75 4.34 4.77 2da2A3 ALA 30 HB3 -0.99 0.03 0.04 -0.04 1.41 0.45 2da2A3 TYR 31 H 0.18 0.01 -0.07 -0.55 8.29 7.86 2da2A3 TYR 31 HA 0.16 0.22 0.81 -0.75 4.56 5.00 2da2A3 TYR 31 HB2 0.04 -0.04 0.10 -0.04 3.06 3.13 2da2A3 TYR 31 HB3 0.07 -0.00 0.17 -0.04 2.98 3.18 2da2A3 TYR 31 HD2 0.02 -0.06 -0.03 -0.04 7.15 7.03 2da2A3 TYR 31 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2da2A3 PRO 32 HA 0.15 0.07 0.39 -0.51 4.44 4.54 2da2A3 PRO 32 HB2 -0.15 -0.06 0.01 -0.04 2.28 2.04 2da2A3 PRO 32 HB3 0.27 0.07 0.03 -0.04 2.02 2.35 2da2A3 PRO 32 HG2 -0.74 -0.00 -0.18 -0.04 2.03 1.07 2da2A3 PRO 32 HG3 -0.32 0.15 -0.12 -0.04 2.03 1.69 2da2A3 PRO 32 HD2 0.18 0.25 -0.50 -0.04 3.68 3.57 2da2A3 PRO 32 HD3 0.23 0.05 -0.36 -0.04 3.65 3.53 2da2A3 LYS 33 H 0.13 0.06 0.17 -0.55 8.42 8.22 2da2A3 LYS 33 HA 0.18 0.34 0.89 -0.75 4.32 4.98 2da2A3 LYS 33 HB2 0.09 -0.14 0.04 -0.04 1.87 1.82 2da2A3 LYS 33 HB3 0.08 0.02 0.15 -0.04 1.79 2.00 2da2A3 LYS 33 HG2 0.07 0.05 0.00 -0.04 1.46 1.54 2da2A3 LYS 33 HG3 0.11 0.19 -0.25 -0.04 1.46 1.47 2da2A3 LYS 33 HD2 0.10 -0.11 0.09 -0.04 1.69 1.73 2da2A3 LYS 33 HD3 0.08 -0.08 0.05 -0.04 1.68 1.69 2da2A3 LYS 33 HE2 0.06 0.01 0.01 -0.04 2.99 3.02 2da2A3 LYS 33 HE3 0.05 0.01 0.00 -0.04 2.99 3.02 2da2A3 ASP 34 H 0.07 0.25 0.13 -0.55 8.40 8.31 2da2A3 ASP 34 HA 0.05 0.08 0.33 -0.75 4.63 4.33 2da2A3 ASP 34 HB2 -0.00 0.07 0.16 -0.04 2.71 2.89 2da2A3 ASP 34 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 2da2A3 ASP 35 H 0.06 0.11 -0.17 -0.55 8.40 7.84 2da2A3 ASP 35 HA 0.03 0.09 0.34 -0.75 4.63 4.33 2da2A3 ASP 35 HB2 0.04 -0.00 0.09 -0.04 2.71 2.80 2da2A3 ASP 35 HB3 0.05 0.01 -0.00 -0.04 2.70 2.71 2da2A3 GLU 36 H 0.07 0.07 -0.29 -0.55 8.60 7.91 2da2A3 GLU 36 HA 0.03 0.07 0.45 -0.75 4.29 4.10 2da2A3 GLU 36 HB2 0.00 0.04 0.19 -0.04 2.09 2.28 2da2A3 GLU 36 HB3 0.09 0.07 0.02 -0.04 1.99 2.14 2da2A3 GLU 36 HG2 0.08 -0.08 0.07 -0.04 2.34 2.37 2da2A3 GLU 36 HG3 0.13 -0.02 0.10 -0.04 2.34 2.51 2da2A3 PHE 37 H 0.11 0.61 -0.04 -0.55 8.34 8.47 2da2A3 PHE 37 HA -0.38 0.02 0.31 -0.75 4.62 3.81 2da2A3 PHE 37 HB2 -0.13 0.09 0.08 -0.04 3.15 3.15 2da2A3 PHE 37 HB3 -0.17 -0.09 -0.05 -0.04 3.06 2.71 2da2A3 PHE 37 HD2 -0.23 -0.01 -0.33 -0.04 7.28 6.67 2da2A3 PHE 37 HE2 -0.28 0.14 -0.38 -0.04 7.38 6.82 2da2A3 PHE 37 HZ -0.18 0.09 -0.12 -0.04 7.32 7.07 2da2A3 GLU 38 H 0.05 0.55 -0.44 -0.55 8.60 8.21 2da2A3 GLU 38 HA 0.00 -0.04 0.37 -0.75 4.29 3.88 2da2A3 GLU 38 HB2 0.01 0.33 0.16 -0.04 2.09 2.55 2da2A3 GLU 38 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.92 2da2A3 GLU 38 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.26 2da2A3 GLU 38 HG3 0.02 0.04 -0.02 -0.04 2.34 2.35 2da2A3 GLN 39 H -0.03 0.44 -0.13 -0.55 8.47 8.20 2da2A3 GLN 39 HA -0.01 0.02 0.39 -0.75 4.36 4.02 2da2A3 GLN 39 HB2 -0.03 0.20 0.22 -0.04 2.15 2.49 2da2A3 GLN 39 HB3 0.02 -0.04 0.03 -0.04 2.02 2.00 2da2A3 GLN 39 HG2 0.01 0.04 0.14 -0.04 2.40 2.55 2da2A3 GLN 39 HG3 0.05 -0.04 0.10 -0.04 2.39 2.46 2da2A3 GLN 39 HE21 0.03 -0.00 0.00 -0.04 6.97 6.96 2da2A3 GLN 39 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 2da2A3 LEU 40 H -0.18 0.35 -0.16 -0.55 8.37 7.83 2da2A3 LEU 40 HA -0.09 0.04 0.51 -0.75 4.35 4.06 2da2A3 LEU 40 HB2 -0.31 0.10 0.10 -0.04 1.64 1.49 2da2A3 LEU 40 HB3 -0.21 -0.05 -0.00 -0.04 1.64 1.33 2da2A3 LEU 40 HG -0.41 -0.01 0.01 -0.04 1.64 1.18 2da2A3 LEU 40 HD13 -1.33 0.01 -0.05 -0.04 0.93 -0.48 2da2A3 LEU 40 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 2da2A3 SER 41 H -0.08 0.67 -0.02 -0.55 8.46 8.48 2da2A3 SER 41 HA -0.03 -0.00 0.37 -0.75 4.49 4.08 2da2A3 SER 41 HB2 -0.00 0.10 0.17 -0.04 3.95 4.18 2da2A3 SER 41 HB3 -0.00 0.05 0.10 -0.04 3.93 4.04 2da2A3 ASN 42 H -0.02 0.45 -0.48 -0.55 8.53 7.93 2da2A3 ASN 42 HA 0.00 0.08 0.60 -0.75 4.76 4.69 2da2A3 ASN 42 HB2 -0.00 0.15 0.15 -0.04 2.88 3.14 2da2A3 ASN 42 HB3 0.01 -0.04 -0.00 -0.04 2.79 2.71 2da2A3 ASN 42 HD21 -0.00 0.40 -0.07 -0.04 7.03 7.32 2da2A3 ASN 42 HD22 0.00 -0.10 -0.04 -0.04 7.74 7.55 2da2A3 LEU 43 H -0.02 0.31 -0.07 -0.55 8.37 8.04 2da2A3 LEU 43 HA 0.03 0.07 0.54 -0.75 4.35 4.24 2da2A3 LEU 43 HB2 0.01 0.01 0.15 -0.04 1.64 1.77 2da2A3 LEU 43 HB3 -0.03 -0.00 0.32 -0.04 1.64 1.89 2da2A3 LEU 43 HG -0.02 -0.01 -0.24 -0.04 1.64 1.34 2da2A3 LEU 43 HD13 0.11 -0.00 0.01 -0.04 0.93 1.00 2da2A3 LEU 43 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 2da2A3 LEU 44 H -0.05 0.63 0.15 -0.55 8.37 8.56 2da2A3 LEU 44 HA -0.05 0.07 0.48 -0.75 4.35 4.11 2da2A3 LEU 44 HB2 -0.06 0.00 -0.01 -0.04 1.64 1.52 2da2A3 LEU 44 HB3 -0.10 -0.07 0.09 -0.04 1.64 1.52 2da2A3 LEU 44 HG -0.14 0.04 0.09 -0.04 1.64 1.58 2da2A3 LEU 44 HD13 -0.19 -0.03 -0.03 -0.04 0.93 0.64 2da2A3 LEU 44 HD23 -0.44 -0.01 0.04 -0.04 0.89 0.44 2da2A3 ASN 45 H 0.00 0.07 -0.94 -0.55 8.53 7.11 2da2A3 ASN 45 HA 0.01 0.15 0.28 -0.75 4.76 4.44 2da2A3 ASN 45 HB2 0.03 0.16 -0.17 -0.04 2.88 2.86 2da2A3 ASN 45 HB3 0.02 -0.10 0.21 -0.04 2.79 2.88 2da2A3 ASN 45 HD21 0.03 -0.07 -0.01 -0.04 7.03 6.94 2da2A3 ASN 45 HD22 0.03 -0.03 0.00 -0.04 7.74 7.70 2da2A3 LEU 46 H -0.00 0.07 -0.22 -0.55 8.37 7.67 2da2A3 LEU 46 HA 0.01 0.23 0.88 -0.75 4.35 4.72 2da2A3 LEU 46 HB2 0.03 -0.09 -0.13 -0.04 1.64 1.41 2da2A3 LEU 46 HB3 0.07 -0.01 -0.04 -0.04 1.64 1.61 2da2A3 LEU 46 HG 0.02 0.23 -0.37 -0.04 1.64 1.47 2da2A3 LEU 46 HD13 0.15 -0.03 -0.10 -0.04 0.93 0.91 2da2A3 LEU 46 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 2da2A3 PRO 47 HA 0.00 0.11 0.46 -0.51 4.44 4.50 2da2A3 PRO 47 HB2 0.01 -0.13 0.02 -0.04 2.28 2.14 2da2A3 PRO 47 HB3 0.00 0.14 0.10 -0.04 2.02 2.23 2da2A3 PRO 47 HG2 0.03 -0.11 0.13 -0.04 2.03 2.03 2da2A3 PRO 47 HG3 0.01 0.13 0.08 -0.04 2.03 2.20 2da2A3 PRO 47 HD2 0.03 0.10 0.19 -0.04 3.68 3.95 2da2A3 PRO 47 HD3 0.01 0.26 0.19 -0.04 3.65 4.07 2da2A3 THR 48 H -0.01 0.26 0.18 -0.55 8.28 8.16 2da2A3 THR 48 HA 0.03 0.10 0.31 -0.75 4.39 4.08 2da2A3 THR 48 HB -0.16 0.02 -0.07 -0.04 4.32 4.06 2da2A3 THR 48 HG23 0.02 0.04 -0.06 -0.04 1.22 1.17 2da2A3 ARG 49 H -0.02 0.11 -0.34 -0.55 8.46 7.66 2da2A3 ARG 49 HA -0.05 0.06 0.33 -0.75 4.34 3.93 2da2A3 ARG 49 HB2 -0.01 0.05 0.04 -0.04 1.90 1.94 2da2A3 ARG 49 HB3 -0.02 0.01 0.05 -0.04 1.80 1.80 2da2A3 ARG 49 HG2 0.01 0.05 -0.05 -0.04 1.67 1.64 2da2A3 ARG 49 HG3 0.02 -0.13 -0.08 -0.04 1.67 1.44 2da2A3 ARG 49 HD2 0.03 0.02 -0.16 -0.04 3.22 3.07 2da2A3 ARG 49 HD3 0.04 -0.02 -0.63 -0.04 3.22 2.58 2da2A3 VAL 50 H 0.05 0.46 -0.35 -0.55 8.24 7.86 2da2A3 VAL 50 HA 0.15 0.07 0.50 -0.75 4.13 4.10 2da2A3 VAL 50 HB 0.12 0.18 0.08 -0.04 2.12 2.46 2da2A3 VAL 50 HG13 0.37 0.00 -0.20 -0.04 0.97 1.10 2da2A3 VAL 50 HG23 0.05 -0.02 0.00 -0.04 0.95 0.95 2da2A3 ILE 51 H 0.10 0.32 -0.16 -0.55 8.25 7.96 2da2A3 ILE 51 HA 0.15 0.07 0.43 -0.75 4.18 4.07 2da2A3 ILE 51 HB 0.16 0.04 0.03 -0.04 1.89 2.08 2da2A3 ILE 51 HG12 -0.00 -0.01 -0.16 -0.04 1.49 1.27 2da2A3 ILE 51 HG13 0.06 0.10 -0.23 -0.04 1.21 1.10 2da2A3 ILE 51 HG23 -0.25 -0.01 -0.03 -0.04 0.93 0.60 2da2A3 ILE 51 HD13 -0.05 -0.01 -0.21 -0.04 0.88 0.58 2da2A3 VAL 52 H 0.07 0.62 -0.18 -0.55 8.24 8.19 2da2A3 VAL 52 HA 0.19 0.08 0.42 -0.75 4.13 4.06 2da2A3 VAL 52 HB -0.06 0.07 0.12 -0.04 2.12 2.21 2da2A3 VAL 52 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.69 2da2A3 VAL 52 HG23 -0.67 0.03 -0.10 -0.04 0.95 0.17 2da2A3 VAL 53 H 0.12 0.45 -0.05 -0.55 8.24 8.21 2da2A3 VAL 53 HA 0.10 0.02 0.36 -0.75 4.13 3.85 2da2A3 VAL 53 HB 0.17 0.09 0.11 -0.04 2.12 2.44 2da2A3 VAL 53 HG13 0.08 -0.01 -0.02 -0.04 0.97 0.98 2da2A3 VAL 53 HG23 0.06 0.08 0.10 -0.04 0.95 1.15 2da2A3 TRP 54 H 0.40 0.28 -0.54 -0.55 7.97 7.56 2da2A3 TRP 54 HA 0.02 0.03 0.44 -0.75 4.62 4.36 2da2A3 TRP 54 HB2 -0.00 0.08 0.09 -0.04 3.23 3.35 2da2A3 TRP 54 HB3 0.10 0.09 0.08 -0.04 3.23 3.46 2da2A3 TRP 54 HD1 -0.27 0.01 -0.01 -0.04 7.22 6.91 2da2A3 TRP 54 HE1 -0.27 -0.03 -0.03 -0.04 10.20 9.83 2da2A3 TRP 54 HE3 -0.15 0.13 -0.52 -0.04 7.59 7.00 2da2A3 TRP 54 HZ2 -0.29 -0.01 -0.06 -0.04 7.44 7.04 2da2A3 TRP 54 HZ3 -0.98 0.07 -0.08 -0.04 7.13 6.11 2da2A3 TRP 54 HH2 -0.54 0.02 -0.09 -0.04 7.19 6.54 2da2A3 PHE 55 H 0.79 0.46 -0.13 -0.55 8.34 8.91 2da2A3 PHE 55 HA 0.49 0.02 0.42 -0.75 4.62 4.79 2da2A3 PHE 55 HB2 0.40 0.09 0.24 -0.04 3.15 3.84 2da2A3 PHE 55 HB3 0.30 0.04 -0.02 -0.04 3.06 3.34 2da2A3 PHE 55 HD2 0.29 0.05 0.05 -0.04 7.28 7.63 2da2A3 PHE 55 HE2 -0.08 0.05 -0.02 -0.04 7.38 7.30 2da2A3 PHE 55 HZ -0.17 -0.05 -0.01 -0.04 7.32 7.05 2da2A3 GLN 56 H 0.27 0.71 -0.11 -0.55 8.47 8.79 2da2A3 GLN 56 HA 0.11 0.05 0.37 -0.75 4.36 4.14 2da2A3 GLN 56 HB2 0.08 0.09 0.14 -0.04 2.15 2.42 2da2A3 GLN 56 HB3 0.04 -0.04 -0.02 -0.04 2.02 1.96 2da2A3 GLN 56 HG2 0.09 0.00 0.02 -0.04 2.40 2.48 2da2A3 GLN 56 HG3 0.10 0.05 -0.08 -0.04 2.39 2.41 2da2A3 GLN 56 HE21 0.04 -0.03 -0.12 -0.04 6.97 6.81 2da2A3 GLN 56 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 2da2A3 ASN 57 H -0.05 0.47 -0.15 -0.55 8.53 8.25 2da2A3 ASN 57 HA -0.09 0.01 0.46 -0.75 4.76 4.38 2da2A3 ASN 57 HB2 -0.29 0.15 0.21 -0.04 2.88 2.91 2da2A3 ASN 57 HB3 -0.25 -0.03 0.00 -0.04 2.79 2.47 2da2A3 ASN 57 HD21 -0.03 0.64 0.22 -0.04 7.03 7.82 2da2A3 ASN 57 HD22 -0.01 -0.09 0.04 -0.04 7.74 7.64 2da2A3 ALA 58 H -0.57 0.58 -0.05 -0.55 8.40 7.81 2da2A3 ALA 58 HA -0.66 -0.04 0.32 -0.75 4.34 3.20 2da2A3 ALA 58 HB3 -1.66 0.03 0.10 -0.04 1.41 -0.16 2da2A3 ARG 59 H -0.04 0.26 -1.08 -0.55 8.46 7.06 2da2A3 ARG 59 HA 0.21 0.07 0.70 -0.75 4.34 4.58 2da2A3 ARG 59 HB2 0.04 0.27 0.21 -0.04 1.90 2.38 2da2A3 ARG 59 HB3 0.05 -0.10 0.04 -0.04 1.80 1.74 2da2A3 ARG 59 HG2 -0.04 -0.08 -0.01 -0.04 1.67 1.50 2da2A3 ARG 59 HG3 0.17 0.30 0.05 -0.04 1.67 2.15 2da2A3 ARG 59 HD2 -0.35 -0.11 0.00 -0.04 3.22 2.73 2da2A3 ARG 59 HD3 -1.08 0.03 -0.01 -0.04 3.22 2.12 2da2A3 GLN 60 H -0.03 0.41 0.25 -0.55 8.47 8.54 2da2A3 GLN 60 HA 0.01 0.02 0.51 -0.75 4.36 4.15 2da2A3 GLN 60 HB2 -0.01 -0.05 0.11 -0.04 2.15 2.16 2da2A3 GLN 60 HB3 -0.02 0.03 0.18 -0.04 2.02 2.18 2da2A3 GLN 60 HG2 -0.09 0.09 0.21 -0.04 2.40 2.58 2da2A3 GLN 60 HG3 -0.05 0.04 -0.36 -0.04 2.39 1.97 2da2A3 GLN 60 HE21 -0.03 0.04 -0.02 -0.04 6.97 6.92 2da2A3 GLN 60 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 2da2A3 LYS 61 H -0.10 0.58 -0.14 -0.55 8.42 8.20 2da2A3 LYS 61 HA -0.06 0.08 0.48 -0.75 4.32 4.08 2da2A3 LYS 61 HB2 -0.11 -0.03 0.01 -0.04 1.87 1.70 2da2A3 LYS 61 HB3 -0.15 -0.06 -0.02 -0.04 1.79 1.52 2da2A3 LYS 61 HG2 -0.27 -0.03 -0.05 -0.04 1.46 1.06 2da2A3 LYS 61 HG3 -0.14 0.15 -0.29 -0.04 1.46 1.14 2da2A3 LYS 61 HD2 -0.16 -0.00 -0.10 -0.04 1.69 1.38 2da2A3 LYS 61 HD3 -0.21 -0.06 -0.07 -0.04 1.68 1.30 2da2A3 LYS 61 HE2 -0.50 0.13 0.05 -0.04 2.99 2.62 2da2A3 LYS 61 HE3 -0.31 -0.04 -0.02 -0.04 2.99 2.57 2da2A3 ALA 62 H -0.02 0.16 -0.46 -0.55 8.40 7.53 2da2A3 ALA 62 HA 0.00 -0.02 0.33 -0.75 4.34 3.90 2da2A3 ALA 62 HB3 0.10 0.04 0.10 -0.04 1.41 1.61 2da2A3 ARG 63 H 0.02 0.19 -0.47 -0.55 8.46 7.65 2da2A3 ARG 63 HA 0.02 -0.12 0.32 -0.75 4.34 3.80 2da2A3 ARG 63 HB2 0.00 0.17 0.03 -0.04 1.90 2.06 2da2A3 ARG 63 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.68 2da2A3 ARG 63 HG2 0.03 -0.09 0.07 -0.04 1.67 1.63 2da2A3 ARG 63 HG3 0.02 0.11 0.12 -0.04 1.67 1.88 2da2A3 ARG 63 HD2 0.02 -0.07 0.08 -0.04 3.22 3.20 2da2A3 ARG 63 HD3 0.01 0.07 0.07 -0.04 3.22 3.32 2da2A3 LYS 64 H 0.01 0.01 0.20 -0.55 8.42 8.08 2da2A3 LYS 64 HA 0.00 0.21 0.80 -0.75 4.32 4.59 2da2A3 LYS 64 HB2 0.01 -0.08 0.02 -0.04 1.87 1.77 2da2A3 LYS 64 HB3 0.01 0.10 0.09 -0.04 1.79 1.95 2da2A3 LYS 64 HG2 0.01 -0.04 0.16 -0.04 1.46 1.54 2da2A3 LYS 64 HG3 0.01 -0.04 0.03 -0.04 1.46 1.41 2da2A3 LYS 64 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 2da2A3 LYS 64 HD3 0.02 0.10 0.08 -0.04 1.68 1.84 2da2A3 LYS 64 HE2 0.02 0.03 0.02 -0.04 2.99 3.03 2da2A3 LYS 64 HE3 0.01 -0.03 0.09 -0.04 2.99 3.02 2da2A3 SER 65 H -0.00 0.22 0.07 -0.55 8.46 8.20 2da2A3 SER 65 HA 0.00 0.09 0.87 -0.75 4.49 4.70 2da2A3 SER 65 HB2 -0.00 0.07 0.05 -0.04 3.95 4.03 2da2A3 SER 65 HB3 -0.00 0.06 -0.13 -0.04 3.93 3.81 2da2A3 GLY 66 H 0.00 0.12 -0.04 -0.55 8.43 7.96 2da2A3 GLY 66 HA2 -0.00 0.21 0.77 -0.51 4.01 4.48 2da2A3 GLY 66 HA3 0.00 0.03 0.37 -0.51 4.01 3.90 2da2A3 PRO 67 HA 0.00 0.11 0.35 -0.51 4.44 4.38 2da2A3 PRO 67 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 2da2A3 PRO 67 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2da2A3 PRO 67 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 2da2A3 PRO 67 HG3 0.00 0.05 0.06 -0.04 2.03 2.09 2da2A3 PRO 67 HD2 0.00 0.02 0.20 -0.04 3.68 3.86 2da2A3 PRO 67 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 2da2A3 SER 68 H 0.00 -0.06 -0.85 -0.55 8.46 7.01 2da2A3 SER 68 HA 0.00 -0.02 0.44 -0.75 4.49 4.16 2da2A3 SER 68 HB2 0.00 0.05 -0.00 -0.04 3.95 3.95 2da2A3 SER 68 HB3 0.00 -0.07 0.03 -0.04 3.93 3.85 2da2A3 SER 69 H 0.00 0.08 0.19 -0.55 8.46 8.18 2da2A3 SER 69 HA -0.00 -0.03 0.30 -0.75 4.49 4.00 2da2A3 SER 69 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.98 2da2A3 SER 69 HB3 -0.00 -0.01 -0.00 -0.04 3.93 3.88 2da2A3 GLY 70 H -0.00 0.03 0.07 -0.55 8.43 7.98 2da2A3 GLY 70 HA2 -0.00 0.03 0.19 -0.51 4.01 3.72 2da2A3 GLY 70 HA3 -0.00 0.21 0.28 -0.51 4.01 3.99