============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 10 1.040 -9.616 14.256 -2.332 -99.200 -91.000 TRP6 10 1.020 -9.428 12.126 -1.335 -99.200 -91.000 PHE 17 1.000 -15.080 4.389 2.086 -99.200 -91.000 TYR 20 0.840 -26.716 8.276 -3.216 -99.200 -91.000 TRP 21 1.040 -27.018 12.854 -5.291 -99.200 -91.000 TRP6 21 1.020 -29.314 13.291 -5.617 -99.200 -91.000 PHE 26 1.000 -17.956 10.076 5.122 -99.200 -91.000 TYR 27 0.840 -23.651 5.036 0.919 -99.200 -91.000 HIS 35 0.900 -14.654 23.090 -11.250 -99.200 -91.000 PHE 45 1.000 -21.267 7.456 -4.499 -99.200 -91.000 TYR 48 0.840 -26.269 1.292 -6.166 -99.200 -91.000 TYR 51 0.840 -18.727 8.392 -13.905 -99.200 -91.000 TRP 67 1.040 -3.436 -7.985 0.051 -99.200 -91.000 TRP6 67 1.020 -3.881 -9.750 1.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9tA16 GLY 1 HA2 0.00 -0.14 0.18 -0.51 4.01 3.55 2d9tA16 GLY 1 HA3 0.00 0.01 0.05 -0.51 4.01 3.56 2d9tA16 SER 2 H -0.00 0.03 0.05 -0.55 8.46 8.00 2d9tA16 SER 2 HA -0.00 0.18 0.61 -0.75 4.49 4.52 2d9tA16 SER 2 HB2 -0.00 0.00 0.10 -0.04 3.95 4.02 2d9tA16 SER 2 HB3 -0.00 -0.08 0.13 -0.04 3.93 3.94 2d9tA16 SER 3 H 0.00 0.02 0.04 -0.55 8.46 7.98 2d9tA16 SER 3 HA -0.00 0.12 0.57 -0.75 4.49 4.42 2d9tA16 SER 3 HB2 0.00 -0.04 0.18 -0.04 3.95 4.05 2d9tA16 SER 3 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 2d9tA16 GLY 4 H -0.00 0.35 0.21 -0.55 8.43 8.44 2d9tA16 GLY 4 HA2 0.00 0.11 0.85 -0.51 4.01 4.47 2d9tA16 GLY 4 HA3 0.00 0.11 0.15 -0.51 4.01 3.76 2d9tA16 SER 5 H 0.00 0.17 0.06 -0.55 8.46 8.15 2d9tA16 SER 5 HA -0.00 0.17 0.83 -0.75 4.49 4.73 2d9tA16 SER 5 HB2 0.00 -0.02 0.16 -0.04 3.95 4.06 2d9tA16 SER 5 HB3 0.00 0.01 0.02 -0.04 3.93 3.91 2d9tA16 SER 6 H -0.01 0.30 0.12 -0.55 8.46 8.32 2d9tA16 SER 6 HA -0.00 0.13 0.90 -0.75 4.49 4.76 2d9tA16 SER 6 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 2d9tA16 SER 6 HB3 -0.01 0.02 -0.10 -0.04 3.93 3.80 2d9tA16 GLY 7 H -0.03 0.13 0.00 -0.55 8.43 7.99 2d9tA16 GLY 7 HA2 -0.04 0.21 0.83 -0.51 4.01 4.50 2d9tA16 GLY 7 HA3 -0.05 -0.05 0.35 -0.51 4.01 3.76 2d9tA16 LYS 8 H -0.10 0.09 0.11 -0.55 8.42 7.96 2d9tA16 LYS 8 HA -0.20 0.08 0.53 -0.75 4.32 3.97 2d9tA16 LYS 8 HB2 -0.21 -0.01 0.10 -0.04 1.87 1.71 2d9tA16 LYS 8 HB3 -0.26 -0.01 0.15 -0.04 1.79 1.63 2d9tA16 LYS 8 HG2 -0.63 0.00 -0.06 -0.04 1.46 0.73 2d9tA16 LYS 8 HG3 -0.91 0.03 -0.43 -0.04 1.46 0.11 2d9tA16 LYS 8 HD2 -0.29 -0.00 0.03 -0.04 1.69 1.39 2d9tA16 LYS 8 HD3 -0.27 -0.03 -0.01 -0.04 1.68 1.33 2d9tA16 LYS 8 HE2 -0.48 -0.05 -0.06 -0.04 2.99 2.36 2d9tA16 LYS 8 HE3 -0.67 0.12 -0.14 -0.04 2.99 2.26 2d9tA16 VAL 9 H -0.21 0.18 0.20 -0.55 8.24 7.86 2d9tA16 VAL 9 HA -0.15 0.09 0.78 -0.75 4.13 4.09 2d9tA16 VAL 9 HB -0.08 -0.02 0.08 -0.04 2.12 2.07 2d9tA16 VAL 9 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.89 2d9tA16 VAL 9 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.71 2d9tA16 TRP 10 H 0.10 0.08 0.09 -0.55 7.97 7.69 2d9tA16 TRP 10 HA 0.01 0.18 0.61 -0.75 4.62 4.67 2d9tA16 TRP 10 HB2 0.02 -0.04 -0.03 -0.04 3.23 3.14 2d9tA16 TRP 10 HB3 0.02 -0.05 0.01 -0.04 3.23 3.17 2d9tA16 TRP 10 HD1 0.03 -0.06 -0.04 -0.04 7.22 7.11 2d9tA16 TRP 10 HE1 0.04 0.22 0.00 -0.04 10.20 10.42 2d9tA16 TRP 10 HE3 0.02 -0.01 -0.04 -0.04 7.59 7.52 2d9tA16 TRP 10 HZ2 0.04 0.39 -0.24 -0.04 7.44 7.59 2d9tA16 TRP 10 HZ3 0.02 0.02 -0.11 -0.04 7.13 7.02 2d9tA16 TRP 10 HH2 0.04 -0.10 -0.61 -0.04 7.19 6.47 2d9tA16 LYS 11 H 0.37 0.20 0.10 -0.55 8.42 8.53 2d9tA16 LYS 11 HA 0.12 0.15 0.56 -0.75 4.32 4.39 2d9tA16 LYS 11 HB2 0.07 0.08 -0.09 -0.04 1.87 1.89 2d9tA16 LYS 11 HB3 0.08 0.10 -0.23 -0.04 1.79 1.70 2d9tA16 LYS 11 HG2 0.13 -0.09 -0.22 -0.04 1.46 1.24 2d9tA16 LYS 11 HG3 0.07 0.05 -0.21 -0.04 1.46 1.34 2d9tA16 LYS 11 HD2 0.14 -0.18 -0.33 -0.04 1.69 1.27 2d9tA16 LYS 11 HD3 0.13 -0.01 -0.08 -0.04 1.68 1.68 2d9tA16 LYS 11 HE2 0.03 -0.01 -0.10 -0.04 2.99 2.86 2d9tA16 LYS 11 HE3 0.03 0.03 -0.19 -0.04 2.99 2.82 2d9tA16 PRO 12 HA 0.04 0.03 0.14 -0.51 4.44 4.13 2d9tA16 PRO 12 HB2 0.02 0.08 0.14 -0.04 2.28 2.48 2d9tA16 PRO 12 HB3 0.02 -0.01 0.08 -0.04 2.02 2.08 2d9tA16 PRO 12 HG2 0.03 0.05 0.15 -0.04 2.03 2.23 2d9tA16 PRO 12 HG3 0.03 0.01 0.11 -0.04 2.03 2.14 2d9tA16 PRO 12 HD2 0.06 0.14 0.15 -0.04 3.68 3.98 2d9tA16 PRO 12 HD3 0.06 0.06 0.10 -0.04 3.65 3.83 2d9tA16 GLY 13 H 0.04 0.24 0.38 -0.55 8.43 8.54 2d9tA16 GLY 13 HA2 0.03 -0.01 0.30 -0.51 4.01 3.83 2d9tA16 GLY 13 HA3 0.04 0.20 0.96 -0.51 4.01 4.69 2d9tA16 ASP 14 H 0.05 0.07 0.23 -0.55 8.40 8.20 2d9tA16 ASP 14 HA 0.07 0.17 0.91 -0.75 4.63 5.03 2d9tA16 ASP 14 HB2 0.20 -0.01 0.12 -0.04 2.71 2.98 2d9tA16 ASP 14 HB3 0.21 0.07 -0.01 -0.04 2.70 2.92 2d9tA16 GLU 15 H 0.03 0.17 0.13 -0.55 8.60 8.39 2d9tA16 GLU 15 HA -0.05 0.07 0.70 -0.75 4.29 4.26 2d9tA16 GLU 15 HB2 -0.08 0.03 0.10 -0.04 2.09 2.10 2d9tA16 GLU 15 HB3 -0.02 -0.02 0.16 -0.04 1.99 2.06 2d9tA16 GLU 15 HG2 0.03 -0.09 0.18 -0.04 2.34 2.43 2d9tA16 GLU 15 HG3 0.00 0.06 0.01 -0.04 2.34 2.38 2d9tA16 CYS 16 H -0.14 0.55 0.28 -0.55 8.50 8.64 2d9tA16 CYS 16 HA -0.05 0.08 0.83 -0.75 4.58 4.69 2d9tA16 CYS 16 HB2 -0.40 0.06 0.00 -0.04 2.97 2.59 2d9tA16 CYS 16 HB3 -0.23 0.07 -0.19 -0.04 2.97 2.59 2d9tA16 PHE 17 H 0.09 0.67 0.25 -0.55 8.34 8.80 2d9tA16 PHE 17 HA 0.12 0.24 0.87 -0.75 4.62 5.09 2d9tA16 PHE 17 HB2 -0.05 0.02 0.11 -0.04 3.15 3.18 2d9tA16 PHE 17 HB3 0.14 -0.04 -0.15 -0.04 3.06 2.97 2d9tA16 PHE 17 HD2 0.08 0.01 -0.52 -0.04 7.28 6.81 2d9tA16 PHE 17 HE2 0.06 -0.04 -0.09 -0.04 7.38 7.27 2d9tA16 PHE 17 HZ 0.05 0.01 -0.05 -0.04 7.32 7.28 2d9tA16 ALA 18 H 0.41 0.64 0.23 -0.55 8.40 9.14 2d9tA16 ALA 18 HA 0.20 0.29 0.95 -0.75 4.34 5.02 2d9tA16 ALA 18 HB3 -0.04 0.01 -0.10 -0.04 1.41 1.23 2d9tA16 LEU 19 H 0.21 0.33 0.12 -0.55 8.37 8.48 2d9tA16 LEU 19 HA -0.04 0.18 0.36 -0.75 4.35 4.11 2d9tA16 LEU 19 HB2 -0.09 0.14 0.05 -0.04 1.64 1.69 2d9tA16 LEU 19 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 2d9tA16 LEU 19 HG -0.21 -0.19 -0.44 -0.04 1.64 0.77 2d9tA16 LEU 19 HD13 -1.04 -0.05 -0.43 -0.04 0.93 -0.63 2d9tA16 LEU 19 HD23 -0.21 0.00 -0.03 -0.04 0.89 0.61 2d9tA16 TYR 20 H 0.17 0.53 0.27 -0.55 8.29 8.71 2d9tA16 TYR 20 HA 0.30 0.08 0.35 -0.75 4.56 4.54 2d9tA16 TYR 20 HB2 0.22 0.25 0.25 -0.04 3.06 3.74 2d9tA16 TYR 20 HB3 -0.01 -0.42 0.21 -0.04 2.98 2.72 2d9tA16 TYR 20 HD2 -0.12 0.01 0.06 -0.04 7.15 7.06 2d9tA16 TYR 20 HE2 -0.16 0.08 -0.01 -0.04 6.85 6.71 2d9tA16 TRP 21 H -0.29 0.16 0.19 -0.55 7.97 7.49 2d9tA16 TRP 21 HA -0.06 0.23 0.61 -0.75 4.62 4.65 2d9tA16 TRP 21 HB2 -0.08 0.05 0.18 -0.04 3.23 3.34 2d9tA16 TRP 21 HB3 -0.06 0.06 0.12 -0.04 3.23 3.31 2d9tA16 TRP 21 HD1 -0.06 -0.01 0.04 -0.04 7.22 7.15 2d9tA16 TRP 21 HE1 -0.08 0.03 0.01 -0.04 10.20 10.13 2d9tA16 TRP 21 HE3 -0.10 0.03 -0.03 -0.04 7.59 7.46 2d9tA16 TRP 21 HZ2 -0.06 0.01 -0.01 -0.04 7.44 7.34 2d9tA16 TRP 21 HZ3 -0.06 0.02 -0.01 -0.04 7.13 7.04 2d9tA16 TRP 21 HH2 -0.05 0.02 -0.01 -0.04 7.19 7.10 2d9tA16 GLU 22 H -0.89 -0.23 -0.35 -0.55 8.60 6.59 2d9tA16 GLU 22 HA -0.38 0.30 0.90 -0.75 4.29 4.36 2d9tA16 GLU 22 HB2 -1.34 -0.11 0.04 -0.04 2.09 0.64 2d9tA16 GLU 22 HB3 -0.38 0.06 -0.04 -0.04 1.99 1.59 2d9tA16 GLU 22 HG2 -3.05 -0.00 -0.21 -0.04 2.34 -0.96 2d9tA16 GLU 22 HG3 -1.26 -0.00 -0.03 -0.04 2.34 1.00 2d9tA16 ASP 23 H 0.09 -0.25 -0.02 -0.55 8.40 7.67 2d9tA16 ASP 23 HA 0.02 0.30 0.86 -0.75 4.63 5.06 2d9tA16 ASP 23 HB2 0.24 -0.03 0.01 -0.04 2.71 2.89 2d9tA16 ASP 23 HB3 0.26 -0.10 0.02 -0.04 2.70 2.84 2d9tA16 ASN 24 H 0.05 -0.03 -0.04 -0.55 8.53 7.96 2d9tA16 ASN 24 HA -0.04 0.24 0.22 -0.75 4.76 4.42 2d9tA16 ASN 24 HB2 -0.05 0.22 -0.26 -0.04 2.88 2.75 2d9tA16 ASN 24 HB3 -0.09 -0.04 0.19 -0.04 2.79 2.81 2d9tA16 ASN 24 HD21 -0.02 0.04 -0.36 -0.04 7.03 6.65 2d9tA16 ASN 24 HD22 0.01 0.01 -0.18 -0.04 7.74 7.54 2d9tA16 LYS 25 H -0.14 -0.09 -0.14 -0.55 8.42 7.49 2d9tA16 LYS 25 HA -0.38 0.24 0.91 -0.75 4.32 4.34 2d9tA16 LYS 25 HB2 -0.52 -0.12 -0.04 -0.04 1.87 1.15 2d9tA16 LYS 25 HB3 -0.57 0.07 -0.07 -0.04 1.79 1.18 2d9tA16 LYS 25 HG2 -0.15 0.10 -0.10 -0.04 1.46 1.27 2d9tA16 LYS 25 HG3 -0.06 0.10 -0.22 -0.04 1.46 1.24 2d9tA16 LYS 25 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 2d9tA16 LYS 25 HD3 0.07 -0.05 -0.04 -0.04 1.68 1.62 2d9tA16 LYS 25 HE2 -0.11 -0.01 0.01 -0.04 2.99 2.85 2d9tA16 LYS 25 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 2d9tA16 PHE 26 H -0.35 0.18 0.08 -0.55 8.34 7.70 2d9tA16 PHE 26 HA -0.04 0.09 0.22 -0.75 4.62 4.13 2d9tA16 PHE 26 HB2 -0.23 -0.01 0.13 -0.04 3.15 3.00 2d9tA16 PHE 26 HB3 -0.23 -0.00 -0.11 -0.04 3.06 2.68 2d9tA16 PHE 26 HD2 -0.02 -0.01 -0.17 -0.04 7.28 7.04 2d9tA16 PHE 26 HE2 0.02 0.08 -0.15 -0.04 7.38 7.29 2d9tA16 PHE 26 HZ 0.03 0.03 -0.09 -0.04 7.32 7.25 2d9tA16 TYR 27 H 0.39 0.60 0.34 -0.55 8.29 9.07 2d9tA16 TYR 27 HA 0.27 0.15 0.99 -0.75 4.56 5.22 2d9tA16 TYR 27 HB2 -0.10 0.04 0.20 -0.04 3.06 3.15 2d9tA16 TYR 27 HB3 -0.10 -0.08 0.14 -0.04 2.98 2.91 2d9tA16 TYR 27 HD2 -0.23 -0.02 0.07 -0.04 7.15 6.94 2d9tA16 TYR 27 HE2 -0.16 -0.07 -0.00 -0.04 6.85 6.58 2d9tA16 ARG 28 H 0.39 0.12 0.19 -0.55 8.46 8.61 2d9tA16 ARG 28 HA -0.56 0.12 0.43 -0.75 4.34 3.57 2d9tA16 ARG 28 HB2 0.08 0.01 0.19 -0.04 1.90 2.14 2d9tA16 ARG 28 HB3 0.01 -0.13 0.10 -0.04 1.80 1.73 2d9tA16 ARG 28 HG2 -0.08 0.01 0.01 -0.04 1.67 1.56 2d9tA16 ARG 28 HG3 -0.26 0.09 0.10 -0.04 1.67 1.56 2d9tA16 ARG 28 HD2 -0.22 0.05 -0.01 -0.04 3.22 3.00 2d9tA16 ARG 28 HD3 -0.92 -0.01 -0.01 -0.04 3.22 2.24 2d9tA16 ALA 29 H -0.23 0.48 0.45 -0.55 8.40 8.56 2d9tA16 ALA 29 HA 0.02 0.03 0.63 -0.75 4.34 4.26 2d9tA16 ALA 29 HB3 -0.10 -0.00 -0.29 -0.04 1.41 0.97 2d9tA16 GLU 30 H -0.10 0.55 0.23 -0.55 8.60 8.74 2d9tA16 GLU 30 HA -0.08 0.07 0.78 -0.75 4.29 4.31 2d9tA16 GLU 30 HB2 -0.03 0.03 -0.24 -0.04 2.09 1.81 2d9tA16 GLU 30 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.93 2d9tA16 GLU 30 HG2 0.00 0.03 -0.24 -0.04 2.34 2.09 2d9tA16 GLU 30 HG3 -0.01 -0.06 -0.27 -0.04 2.34 1.97 2d9tA16 VAL 31 H -0.07 0.55 0.14 -0.55 8.24 8.32 2d9tA16 VAL 31 HA -0.11 -0.02 0.39 -0.75 4.13 3.64 2d9tA16 VAL 31 HB 0.03 -0.04 0.34 -0.04 2.12 2.40 2d9tA16 VAL 31 HG13 0.01 -0.04 -0.48 -0.04 0.97 0.42 2d9tA16 VAL 31 HG23 -0.18 0.02 0.03 -0.04 0.95 0.78 2d9tA16 GLU 32 H -0.04 0.41 0.44 -0.55 8.60 8.87 2d9tA16 GLU 32 HA 0.02 0.12 0.72 -0.75 4.29 4.40 2d9tA16 GLU 32 HB2 0.06 -0.09 0.10 -0.04 2.09 2.12 2d9tA16 GLU 32 HB3 -0.09 -0.04 0.18 -0.04 1.99 2.00 2d9tA16 GLU 32 HG2 0.04 0.03 0.03 -0.04 2.34 2.39 2d9tA16 GLU 32 HG3 -0.18 -0.05 -0.05 -0.04 2.34 2.01 2d9tA16 ALA 33 H -0.04 0.39 0.24 -0.55 8.40 8.44 2d9tA16 ALA 33 HA 0.00 0.13 0.64 -0.75 4.34 4.36 2d9tA16 ALA 33 HB3 -0.03 0.05 -0.00 -0.04 1.41 1.38 2d9tA16 LEU 34 H 0.03 0.19 0.08 -0.55 8.37 8.13 2d9tA16 LEU 34 HA 0.05 0.02 0.70 -0.75 4.35 4.36 2d9tA16 LEU 34 HB2 0.06 0.10 0.00 -0.04 1.64 1.77 2d9tA16 LEU 34 HB3 0.09 0.01 0.07 -0.04 1.64 1.77 2d9tA16 LEU 34 HG 0.08 -0.12 -0.23 -0.04 1.64 1.33 2d9tA16 LEU 34 HD13 0.11 0.06 -0.24 -0.04 0.93 0.82 2d9tA16 LEU 34 HD23 0.17 -0.02 -0.21 -0.04 0.89 0.79 2d9tA16 HIS 35 H 0.14 0.19 0.23 -0.55 8.41 8.42 2d9tA16 HIS 35 HA -0.00 0.15 0.62 -0.75 4.63 4.64 2d9tA16 HIS 35 HB2 0.00 0.20 0.16 -0.04 3.26 3.59 2d9tA16 HIS 35 HB3 0.01 -0.23 0.11 -0.04 3.20 3.06 2d9tA16 HIS 35 HD2 0.01 -0.12 0.09 -0.04 6.97 6.90 2d9tA16 HIS 35 HE1 -0.01 0.10 0.05 -0.04 7.75 7.85 2d9tA16 SER 36 H -0.87 0.06 0.15 -0.55 8.46 7.25 2d9tA16 SER 36 HA -0.12 0.22 0.53 -0.75 4.49 4.37 2d9tA16 SER 36 HB2 -0.41 -0.11 0.18 -0.04 3.95 3.57 2d9tA16 SER 36 HB3 -0.17 0.09 -0.01 -0.04 3.93 3.79 2d9tA16 SER 37 H -0.65 -0.03 0.07 -0.55 8.46 7.30 2d9tA16 SER 37 HA -0.07 0.15 0.37 -0.75 4.49 4.19 2d9tA16 SER 37 HB2 0.04 -0.19 0.11 -0.04 3.95 3.87 2d9tA16 SER 37 HB3 0.03 0.10 -0.08 -0.04 3.93 3.94 2d9tA16 GLY 38 H 0.08 -0.19 -0.18 -0.55 8.43 7.60 2d9tA16 GLY 38 HA2 0.08 0.03 0.14 -0.51 4.01 3.74 2d9tA16 GLY 38 HA3 0.05 0.33 0.89 -0.51 4.01 4.77 2d9tA16 MET 39 H 0.16 -0.04 0.12 -0.55 8.47 8.16 2d9tA16 MET 39 HA 0.08 0.27 0.91 -0.75 4.52 5.03 2d9tA16 MET 39 HB2 0.11 -0.13 0.10 -0.04 2.15 2.19 2d9tA16 MET 39 HB3 0.05 0.02 -0.01 -0.04 2.03 2.05 2d9tA16 MET 39 HG2 0.06 0.13 -0.01 -0.04 2.63 2.76 2d9tA16 MET 39 HG3 0.08 -0.02 -0.33 -0.04 2.56 2.24 2d9tA16 MET 39 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 2d9tA16 THR 40 H 0.06 0.03 0.20 -0.55 8.28 8.02 2d9tA16 THR 40 HA 0.02 0.16 0.99 -0.75 4.39 4.80 2d9tA16 THR 40 HB -0.05 0.04 -0.09 -0.04 4.32 4.18 2d9tA16 THR 40 HG23 -0.03 -0.00 -0.21 -0.04 1.22 0.94 2d9tA16 ALA 41 H -0.03 0.55 0.23 -0.55 8.40 8.60 2d9tA16 ALA 41 HA -0.00 0.09 0.70 -0.75 4.34 4.38 2d9tA16 ALA 41 HB3 -0.02 0.01 -0.12 -0.04 1.41 1.24 2d9tA16 VAL 42 H -0.04 0.58 0.25 -0.55 8.24 8.48 2d9tA16 VAL 42 HA -0.05 0.05 0.52 -0.75 4.13 3.90 2d9tA16 VAL 42 HB -0.09 -0.02 0.25 -0.04 2.12 2.22 2d9tA16 VAL 42 HG13 -0.13 -0.01 -0.13 -0.04 0.97 0.66 2d9tA16 VAL 42 HG23 -0.08 0.02 -0.02 -0.04 0.95 0.83 2d9tA16 VAL 43 H -0.06 0.46 0.38 -0.55 8.24 8.46 2d9tA16 VAL 43 HA -0.07 0.09 1.02 -0.75 4.13 4.42 2d9tA16 VAL 43 HB -0.23 -0.00 -0.20 -0.04 2.12 1.65 2d9tA16 VAL 43 HG13 -0.21 0.01 -0.30 -0.04 0.97 0.42 2d9tA16 VAL 43 HG23 -0.28 0.06 0.07 -0.04 0.95 0.76 2d9tA16 LYS 44 H -0.01 0.69 0.28 -0.55 8.42 8.83 2d9tA16 LYS 44 HA -0.07 0.17 0.78 -0.75 4.32 4.45 2d9tA16 LYS 44 HB2 0.31 -0.04 -0.03 -0.04 1.87 2.06 2d9tA16 LYS 44 HB3 0.02 0.02 0.08 -0.04 1.79 1.87 2d9tA16 LYS 44 HG2 -0.18 0.13 -0.30 -0.04 1.46 1.07 2d9tA16 LYS 44 HG3 -0.88 -0.10 -0.42 -0.04 1.46 0.01 2d9tA16 LYS 44 HD2 -0.35 0.12 -0.08 -0.04 1.69 1.34 2d9tA16 LYS 44 HD3 0.00 -0.05 -0.08 -0.04 1.68 1.52 2d9tA16 LYS 44 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 2d9tA16 LYS 44 HE3 -0.01 -0.05 -0.10 -0.04 2.99 2.79 2d9tA16 PHE 45 H 0.00 0.57 0.26 -0.55 8.34 8.62 2d9tA16 PHE 45 HA 0.03 0.22 0.71 -0.75 4.62 4.83 2d9tA16 PHE 45 HB2 0.09 -0.11 0.22 -0.04 3.15 3.31 2d9tA16 PHE 45 HB3 0.03 -0.16 0.20 -0.04 3.06 3.08 2d9tA16 PHE 45 HD2 0.19 0.20 -0.00 -0.04 7.28 7.63 2d9tA16 PHE 45 HE2 0.38 0.09 0.02 -0.04 7.38 7.82 2d9tA16 PHE 45 HZ 0.37 -0.05 -0.34 -0.04 7.32 7.25 2d9tA16 THR 46 H 0.18 0.40 0.24 -0.55 8.28 8.56 2d9tA16 THR 46 HA 0.01 0.27 0.76 -0.75 4.39 4.67 2d9tA16 THR 46 HB -0.02 -0.03 -0.05 -0.04 4.32 4.18 2d9tA16 THR 46 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.11 2d9tA16 ASP 47 H -0.09 0.05 0.15 -0.55 8.40 7.96 2d9tA16 ASP 47 HA -0.32 0.09 0.36 -0.75 4.63 4.00 2d9tA16 ASP 47 HB2 -0.45 -0.03 0.19 -0.04 2.71 2.38 2d9tA16 ASP 47 HB3 -1.01 -0.05 0.05 -0.04 2.70 1.64 2d9tA16 TYR 48 H -0.09 -0.20 -0.43 -0.55 8.29 7.02 2d9tA16 TYR 48 HA -0.05 0.28 0.91 -0.75 4.56 4.95 2d9tA16 TYR 48 HB2 -0.02 -0.14 -0.02 -0.04 3.06 2.84 2d9tA16 TYR 48 HB3 -0.04 0.07 -0.03 -0.04 2.98 2.94 2d9tA16 TYR 48 HD2 -0.12 -0.00 -0.04 -0.04 7.15 6.95 2d9tA16 TYR 48 HE2 -0.31 0.00 -0.03 -0.04 6.85 6.47 2d9tA16 GLY 49 H 0.16 -0.24 -0.10 -0.55 8.43 7.71 2d9tA16 GLY 49 HA2 -0.01 0.38 0.24 -0.51 4.01 4.11 2d9tA16 GLY 49 HA3 -0.01 0.25 0.90 -0.51 4.01 4.64 2d9tA16 ASN 50 H 0.16 -0.12 0.15 -0.55 8.53 8.17 2d9tA16 ASN 50 HA -0.16 0.24 0.95 -0.75 4.76 5.04 2d9tA16 ASN 50 HB2 0.15 0.12 0.03 -0.04 2.88 3.14 2d9tA16 ASN 50 HB3 0.07 0.07 -0.03 -0.04 2.79 2.85 2d9tA16 ASN 50 HD21 0.49 0.14 -0.26 -0.04 7.03 7.37 2d9tA16 ASN 50 HD22 0.57 -0.05 -0.00 -0.04 7.74 8.22 2d9tA16 TYR 51 H -0.08 0.15 0.17 -0.55 8.29 7.99 2d9tA16 TYR 51 HA -0.01 0.23 0.64 -0.75 4.56 4.66 2d9tA16 TYR 51 HB2 0.02 -0.00 0.04 -0.04 3.06 3.08 2d9tA16 TYR 51 HB3 -0.01 -0.04 -0.06 -0.04 2.98 2.82 2d9tA16 TYR 51 HD2 -0.00 -0.02 -0.13 -0.04 7.15 6.95 2d9tA16 TYR 51 HE2 0.00 0.03 -0.04 -0.04 6.85 6.81 2d9tA16 GLU 52 H 0.06 0.51 0.30 -0.55 8.60 8.92 2d9tA16 GLU 52 HA 0.11 0.08 0.70 -0.75 4.29 4.43 2d9tA16 GLU 52 HB2 0.14 0.04 -0.03 -0.04 2.09 2.21 2d9tA16 GLU 52 HB3 0.32 0.00 -0.12 -0.04 1.99 2.16 2d9tA16 GLU 52 HG2 0.52 0.10 -0.31 -0.04 2.34 2.61 2d9tA16 GLU 52 HG3 0.84 -0.13 -0.04 -0.04 2.34 2.96 2d9tA16 GLU 53 H -0.04 0.17 0.09 -0.55 8.60 8.27 2d9tA16 GLU 53 HA -0.05 0.08 0.51 -0.75 4.29 4.08 2d9tA16 GLU 53 HB2 -0.09 0.00 0.08 -0.04 2.09 2.04 2d9tA16 GLU 53 HB3 -0.11 0.03 0.20 -0.04 1.99 2.06 2d9tA16 GLU 53 HG2 -0.08 -0.00 -0.18 -0.04 2.34 2.04 2d9tA16 GLU 53 HG3 -0.09 -0.04 -0.12 -0.04 2.34 2.06 2d9tA16 VAL 54 H -0.03 0.44 0.41 -0.55 8.24 8.51 2d9tA16 VAL 54 HA 0.04 0.18 0.94 -0.75 4.13 4.53 2d9tA16 VAL 54 HB -0.02 0.02 -0.03 -0.04 2.12 2.05 2d9tA16 VAL 54 HG13 0.10 0.02 0.04 -0.04 0.97 1.09 2d9tA16 VAL 54 HG23 0.07 0.00 -0.29 -0.04 0.95 0.70 2d9tA16 LEU 55 H 0.04 0.18 0.15 -0.55 8.37 8.19 2d9tA16 LEU 55 HA 0.03 0.08 0.61 -0.75 4.35 4.32 2d9tA16 LEU 55 HB2 0.05 0.03 0.17 -0.04 1.64 1.86 2d9tA16 LEU 55 HB3 0.07 -0.07 0.04 -0.04 1.64 1.64 2d9tA16 LEU 55 HG 0.02 -0.03 -0.02 -0.04 1.64 1.56 2d9tA16 LEU 55 HD13 0.03 0.02 0.01 -0.04 0.93 0.96 2d9tA16 LEU 55 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 2d9tA16 LEU 56 H 0.07 0.49 0.33 -0.55 8.37 8.71 2d9tA16 LEU 56 HA 0.01 0.07 0.29 -0.75 4.35 3.97 2d9tA16 LEU 56 HB2 0.21 0.04 0.04 -0.04 1.64 1.89 2d9tA16 LEU 56 HB3 0.49 0.04 0.01 -0.04 1.64 2.14 2d9tA16 LEU 56 HG 0.10 -0.01 -0.13 -0.04 1.64 1.56 2d9tA16 LEU 56 HD13 0.16 -0.03 -0.26 -0.04 0.93 0.77 2d9tA16 LEU 56 HD23 0.14 -0.01 -0.16 -0.04 0.89 0.82 2d9tA16 SER 57 H 0.13 0.07 -0.27 -0.55 8.46 7.84 2d9tA16 SER 57 HA 0.18 0.13 0.43 -0.75 4.49 4.48 2d9tA16 SER 57 HB2 0.10 -0.00 0.09 -0.04 3.95 4.10 2d9tA16 SER 57 HB3 0.10 -0.01 -0.04 -0.04 3.93 3.93 2d9tA16 ASN 58 H 0.13 0.38 -0.60 -0.55 8.53 7.89 2d9tA16 ASN 58 HA 0.22 0.18 0.74 -0.75 4.76 5.15 2d9tA16 ASN 58 HB2 0.10 0.01 0.15 -0.04 2.88 3.10 2d9tA16 ASN 58 HB3 0.11 -0.05 0.19 -0.04 2.79 3.00 2d9tA16 ASN 58 HD21 0.06 -0.07 0.08 -0.04 7.03 7.06 2d9tA16 ASN 58 HD22 0.05 0.02 0.00 -0.04 7.74 7.77 2d9tA16 ILE 59 H 0.23 0.36 -0.51 -0.55 8.25 7.79 2d9tA16 ILE 59 HA 0.14 0.38 1.05 -0.75 4.18 5.00 2d9tA16 ILE 59 HB -0.23 0.06 0.03 -0.04 1.89 1.70 2d9tA16 ILE 59 HG12 -0.09 -0.01 -0.40 -0.04 1.49 0.96 2d9tA16 ILE 59 HG13 -0.02 0.06 -0.13 -0.04 1.21 1.07 2d9tA16 ILE 59 HG23 -0.68 -0.01 -0.20 -0.04 0.93 -0.00 2d9tA16 ILE 59 HD13 -0.50 -0.03 -0.25 -0.04 0.88 0.05 2d9tA16 LYS 60 H 0.14 0.38 0.23 -0.55 8.42 8.62 2d9tA16 LYS 60 HA 0.23 0.26 0.90 -0.75 4.32 4.95 2d9tA16 LYS 60 HB2 0.01 -0.09 -0.03 -0.04 1.87 1.71 2d9tA16 LYS 60 HB3 -0.11 0.07 0.02 -0.04 1.79 1.73 2d9tA16 LYS 60 HG2 -0.36 -0.01 -0.16 -0.04 1.46 0.89 2d9tA16 LYS 60 HG3 -1.44 -0.04 -0.09 -0.04 1.46 -0.15 2d9tA16 LYS 60 HD2 -0.72 -0.03 -0.12 -0.04 1.69 0.78 2d9tA16 LYS 60 HD3 -0.24 0.02 -0.07 -0.04 1.68 1.35 2d9tA16 LYS 60 HE2 0.12 0.22 -0.82 -0.04 2.99 2.47 2d9tA16 LYS 60 HE3 0.23 -0.05 -0.43 -0.04 2.99 2.69 2d9tA16 PRO 61 HA 0.58 0.06 0.47 -0.51 4.44 5.03 2d9tA16 PRO 61 HB2 0.11 0.05 -0.05 -0.04 2.28 2.34 2d9tA16 PRO 61 HB3 0.06 0.04 0.05 -0.04 2.02 2.13 2d9tA16 PRO 61 HG2 0.08 -0.00 0.12 -0.04 2.03 2.19 2d9tA16 PRO 61 HG3 0.01 0.04 0.07 -0.04 2.03 2.12 2d9tA16 PRO 61 HD2 0.13 0.06 0.22 -0.04 3.68 4.05 2d9tA16 PRO 61 HD3 0.27 0.23 0.20 -0.04 3.65 4.30 2d9tA16 VAL 62 H 0.20 0.31 0.32 -0.55 8.24 8.51 2d9tA16 VAL 62 HA 0.22 0.02 0.64 -0.75 4.13 4.25 2d9tA16 VAL 62 HB -0.02 0.25 -0.07 -0.04 2.12 2.24 2d9tA16 VAL 62 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 2d9tA16 VAL 62 HG23 -0.46 -0.02 -0.24 -0.04 0.95 0.18 2d9tA16 GLN 63 H 0.13 0.05 0.14 -0.55 8.47 8.24 2d9tA16 GLN 63 HA 0.06 0.05 0.36 -0.75 4.36 4.07 2d9tA16 GLN 63 HB2 0.07 -0.01 0.14 -0.04 2.15 2.31 2d9tA16 GLN 63 HB3 0.06 0.01 -0.03 -0.04 2.02 2.02 2d9tA16 GLN 63 HG2 0.01 0.01 0.04 -0.04 2.40 2.43 2d9tA16 GLN 63 HG3 0.02 -0.12 0.17 -0.04 2.39 2.42 2d9tA16 GLN 63 HE21 0.01 -0.02 0.04 -0.04 6.97 6.96 2d9tA16 GLN 63 HE22 0.01 0.00 0.00 -0.04 7.69 7.67 2d9tA16 THR 64 H 0.03 0.09 0.18 -0.55 8.28 8.04 2d9tA16 THR 64 HA 0.06 0.23 0.89 -0.75 4.39 4.81 2d9tA16 THR 64 HB 0.04 0.09 0.01 -0.04 4.32 4.43 2d9tA16 THR 64 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 2d9tA16 GLU 65 H 0.09 0.22 0.08 -0.55 8.60 8.45 2d9tA16 GLU 65 HA 0.12 0.17 0.95 -0.75 4.29 4.77 2d9tA16 GLU 65 HB2 0.18 0.03 0.17 -0.04 2.09 2.42 2d9tA16 GLU 65 HB3 0.45 -0.02 0.11 -0.04 1.99 2.48 2d9tA16 GLU 65 HG2 0.51 0.00 -0.00 -0.04 2.34 2.80 2d9tA16 GLU 65 HG3 0.19 0.03 -0.24 -0.04 2.34 2.28 2d9tA16 ALA 66 H 0.02 0.23 -0.05 -0.55 8.40 8.05 2d9tA16 ALA 66 HA 0.11 0.25 0.84 -0.75 4.34 4.79 2d9tA16 ALA 66 HB3 0.02 0.00 0.06 -0.04 1.41 1.46 2d9tA16 TRP 67 H 0.48 0.08 -0.42 -0.55 7.97 7.56 2d9tA16 TRP 67 HA 0.01 -0.03 0.32 -0.75 4.62 4.16 2d9tA16 TRP 67 HB2 0.01 0.02 -0.00 -0.04 3.23 3.22 2d9tA16 TRP 67 HB3 0.00 0.05 -0.08 -0.04 3.23 3.16 2d9tA16 TRP 67 HD1 0.01 -0.03 -0.10 -0.04 7.22 7.06 2d9tA16 TRP 67 HE1 0.01 0.01 -0.00 -0.04 10.20 10.17 2d9tA16 TRP 67 HE3 0.00 0.04 -0.01 -0.04 7.59 7.58 2d9tA16 TRP 67 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 2d9tA16 TRP 67 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.10 2d9tA16 TRP 67 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.15 2d9tA16 VAL 68 H 0.10 0.07 0.17 -0.55 8.24 8.03 2d9tA16 VAL 68 HA 0.08 0.19 0.89 -0.75 4.13 4.55 2d9tA16 VAL 68 HB 0.03 -0.06 0.16 -0.04 2.12 2.21 2d9tA16 VAL 68 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 2d9tA16 VAL 68 HG23 0.01 0.05 -0.02 -0.04 0.95 0.95 2d9tA16 ARG 69 H 0.07 0.30 0.14 -0.55 8.46 8.42 2d9tA16 ARG 69 HA 0.07 0.10 0.81 -0.75 4.34 4.56 2d9tA16 ARG 69 HB2 0.05 -0.02 0.04 -0.04 1.90 1.93 2d9tA16 ARG 69 HB3 0.10 -0.02 -0.25 -0.04 1.80 1.59 2d9tA16 ARG 69 HG2 0.06 -0.01 0.01 -0.04 1.67 1.69 2d9tA16 ARG 69 HG3 0.04 0.21 -0.19 -0.04 1.67 1.69 2d9tA16 ARG 69 HD2 0.03 -0.03 -0.09 -0.04 3.22 3.09 2d9tA16 ARG 69 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 2d9tA16 ASP 70 H 0.04 0.07 0.09 -0.55 8.40 8.06 2d9tA16 ASP 70 HA 0.02 0.07 0.33 -0.75 4.63 4.30 2d9tA16 ASP 70 HB2 0.02 0.09 -0.08 -0.04 2.71 2.70 2d9tA16 ASP 70 HB3 0.02 -0.01 0.09 -0.04 2.70 2.76 2d9tA16 PRO 71 HA 0.02 0.05 0.49 -0.51 4.44 4.48 2d9tA16 PRO 71 HB2 0.01 0.11 0.06 -0.04 2.28 2.42 2d9tA16 PRO 71 HB3 0.01 0.01 0.12 -0.04 2.02 2.13 2d9tA16 PRO 71 HG2 0.01 0.02 0.13 -0.04 2.03 2.15 2d9tA16 PRO 71 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 2d9tA16 PRO 71 HD2 0.01 0.03 0.18 -0.04 3.68 3.87 2d9tA16 PRO 71 HD3 0.02 0.13 0.17 -0.04 3.65 3.93 2d9tA16 ASN 72 H 0.01 0.15 0.20 -0.55 8.53 8.35 2d9tA16 ASN 72 HA 0.01 0.00 0.29 -0.75 4.76 4.30 2d9tA16 ASN 72 HB2 0.01 -0.01 -0.04 -0.04 2.88 2.80 2d9tA16 ASN 72 HB3 0.00 -0.07 0.00 -0.04 2.79 2.68 2d9tA16 ASN 72 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 2d9tA16 ASN 72 HD22 0.00 0.02 0.00 -0.04 7.74 7.73 2d9tA16 SER 73 H 0.00 0.06 0.11 -0.55 8.46 8.09 2d9tA16 SER 73 HA 0.00 0.09 0.37 -0.75 4.49 4.20 2d9tA16 SER 73 HB2 0.00 -0.02 0.16 -0.04 3.95 4.05 2d9tA16 SER 73 HB3 0.00 -0.04 0.08 -0.04 3.93 3.93 2d9tA16 GLY 74 H 0.00 -0.00 -0.26 -0.55 8.43 7.63 2d9tA16 GLY 74 HA2 0.00 0.26 0.69 -0.51 4.01 4.45 2d9tA16 GLY 74 HA3 0.00 -0.04 0.26 -0.51 4.01 3.72 2d9tA16 PRO 75 HA 0.00 -0.02 0.41 -0.51 4.44 4.32 2d9tA16 PRO 75 HB2 0.00 0.11 -0.08 -0.04 2.28 2.27 2d9tA16 PRO 75 HB3 0.00 -0.03 0.05 -0.04 2.02 2.01 2d9tA16 PRO 75 HG2 0.01 0.02 -0.01 -0.04 2.03 2.00 2d9tA16 PRO 75 HG3 0.01 0.04 0.00 -0.04 2.03 2.04 2d9tA16 PRO 75 HD2 0.01 0.14 0.04 -0.04 3.68 3.82 2d9tA16 PRO 75 HD3 0.01 0.30 -0.24 -0.04 3.65 3.67 2d9tA16 SER 76 H -0.00 0.06 0.13 -0.55 8.46 8.10 2d9tA16 SER 76 HA 0.00 -0.01 0.35 -0.75 4.49 4.07 2d9tA16 SER 76 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 2d9tA16 SER 76 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.96 2d9tA16 SER 77 H 0.00 0.04 0.17 -0.55 8.46 8.13 2d9tA16 SER 77 HA 0.00 0.04 0.42 -0.75 4.49 4.20 2d9tA16 SER 77 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 2d9tA16 SER 77 HB3 0.00 -0.03 0.02 -0.04 3.93 3.88 2d9tA16 GLY 78 H 0.01 0.12 0.11 -0.55 8.43 8.12 2d9tA16 GLY 78 HA2 0.00 0.22 0.64 -0.51 4.01 4.37 2d9tA16 GLY 78 HA3 0.01 0.05 0.19 -0.51 4.01 3.75