============================================================================= 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 -9.611 14.174 -2.207 -99.200 -91.000 TRP6 10 1.020 -9.462 12.005 -1.292 -99.200 -91.000 PHE 17 1.000 -15.515 4.102 1.959 -99.200 -91.000 TYR 20 0.840 -26.322 8.172 -3.560 -99.200 -91.000 TRP 21 1.040 -27.304 12.299 -5.564 -99.200 -91.000 TRP6 21 1.020 -29.612 12.532 -5.993 -99.200 -91.000 PHE 26 1.000 -18.348 10.090 5.366 -99.200 -91.000 TYR 27 0.840 -23.573 4.685 0.871 -99.200 -91.000 HIS 35 0.900 -14.806 23.153 -11.279 -99.200 -91.000 PHE 45 1.000 -21.213 7.455 -4.587 -99.200 -91.000 TYR 48 0.840 -26.288 0.538 -7.104 -99.200 -91.000 TYR 51 0.840 -18.866 8.661 -14.288 -99.200 -91.000 TRP 67 1.040 2.313 2.822 4.708 -99.200 -91.000 TRP6 67 1.020 3.515 3.570 6.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9tA2 GLY 1 HA2 0.00 -0.09 0.22 -0.51 4.01 3.63 2d9tA2 GLY 1 HA3 0.00 -0.02 0.16 -0.51 4.01 3.65 2d9tA2 SER 2 H 0.00 0.10 0.03 -0.55 8.46 8.05 2d9tA2 SER 2 HA 0.00 0.25 0.86 -0.75 4.49 4.85 2d9tA2 SER 2 HB2 0.00 0.00 0.18 -0.04 3.95 4.09 2d9tA2 SER 2 HB3 0.00 0.01 0.03 -0.04 3.93 3.93 2d9tA2 SER 3 H 0.00 0.22 -0.38 -0.55 8.46 7.76 2d9tA2 SER 3 HA 0.00 0.20 0.95 -0.75 4.49 4.89 2d9tA2 SER 3 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.89 2d9tA2 SER 3 HB3 0.01 0.03 -0.03 -0.04 3.93 3.90 2d9tA2 GLY 4 H 0.00 0.25 0.18 -0.55 8.43 8.32 2d9tA2 GLY 4 HA2 -0.00 0.14 0.67 -0.51 4.01 4.31 2d9tA2 GLY 4 HA3 -0.01 0.04 0.27 -0.51 4.01 3.81 2d9tA2 SER 5 H -0.01 0.19 0.05 -0.55 8.46 8.15 2d9tA2 SER 5 HA -0.02 0.21 0.63 -0.75 4.49 4.55 2d9tA2 SER 5 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 2d9tA2 SER 5 HB3 -0.03 0.01 0.13 -0.04 3.93 4.00 2d9tA2 SER 6 H -0.02 0.18 -0.76 -0.55 8.46 7.31 2d9tA2 SER 6 HA -0.04 0.07 0.50 -0.75 4.49 4.27 2d9tA2 SER 6 HB2 -0.02 -0.03 -0.02 -0.04 3.95 3.84 2d9tA2 SER 6 HB3 -0.03 0.03 0.02 -0.04 3.93 3.91 2d9tA2 GLY 7 H -0.06 0.16 0.09 -0.55 8.43 8.07 2d9tA2 GLY 7 HA2 -0.07 -0.01 0.33 -0.51 4.01 3.75 2d9tA2 GLY 7 HA3 -0.07 0.18 0.93 -0.51 4.01 4.53 2d9tA2 LYS 8 H -0.12 0.26 0.02 -0.55 8.42 8.03 2d9tA2 LYS 8 HA -0.21 0.17 0.95 -0.75 4.32 4.47 2d9tA2 LYS 8 HB2 -0.22 0.01 -0.06 -0.04 1.87 1.56 2d9tA2 LYS 8 HB3 -0.23 -0.00 0.07 -0.04 1.79 1.58 2d9tA2 LYS 8 HG2 -0.53 -0.01 -0.11 -0.04 1.46 0.76 2d9tA2 LYS 8 HG3 -0.73 0.03 -0.42 -0.04 1.46 0.30 2d9tA2 LYS 8 HD2 -0.30 0.03 0.06 -0.04 1.69 1.44 2d9tA2 LYS 8 HD3 -0.31 -0.02 -0.02 -0.04 1.68 1.29 2d9tA2 LYS 8 HE2 -0.75 -0.07 -0.08 -0.04 2.99 2.04 2d9tA2 LYS 8 HE3 -0.76 0.15 -0.14 -0.04 2.99 2.19 2d9tA2 VAL 9 H -0.27 0.22 0.12 -0.55 8.24 7.76 2d9tA2 VAL 9 HA -0.24 0.14 0.87 -0.75 4.13 4.15 2d9tA2 VAL 9 HB -0.09 0.09 -0.14 -0.04 2.12 1.94 2d9tA2 VAL 9 HG13 -0.08 -0.00 -0.05 -0.04 0.97 0.79 2d9tA2 VAL 9 HG23 0.00 -0.04 0.02 -0.04 0.95 0.89 2d9tA2 TRP 10 H 0.04 0.11 0.08 -0.55 7.97 7.65 2d9tA2 TRP 10 HA 0.01 0.17 0.65 -0.75 4.62 4.69 2d9tA2 TRP 10 HB2 0.02 -0.03 -0.03 -0.04 3.23 3.15 2d9tA2 TRP 10 HB3 0.02 -0.04 -0.02 -0.04 3.23 3.15 2d9tA2 TRP 10 HD1 0.02 -0.04 -0.06 -0.04 7.22 7.11 2d9tA2 TRP 10 HE1 0.03 0.25 -0.04 -0.04 10.20 10.40 2d9tA2 TRP 10 HE3 0.02 -0.00 -0.07 -0.04 7.59 7.50 2d9tA2 TRP 10 HZ2 0.04 0.18 -0.48 -0.04 7.44 7.14 2d9tA2 TRP 10 HZ3 0.03 0.03 -0.16 -0.04 7.13 7.00 2d9tA2 TRP 10 HH2 0.04 -0.11 -0.82 -0.04 7.19 6.26 2d9tA2 LYS 11 H 0.34 0.19 0.11 -0.55 8.42 8.52 2d9tA2 LYS 11 HA 0.11 0.13 0.54 -0.75 4.32 4.35 2d9tA2 LYS 11 HB2 0.09 -0.00 -0.23 -0.04 1.87 1.68 2d9tA2 LYS 11 HB3 0.06 0.05 0.00 -0.04 1.79 1.87 2d9tA2 LYS 11 HG2 0.06 0.25 -0.57 -0.04 1.46 1.16 2d9tA2 LYS 11 HG3 0.08 -0.07 -0.54 -0.04 1.46 0.89 2d9tA2 LYS 11 HD2 0.03 -0.02 -0.14 -0.04 1.69 1.52 2d9tA2 LYS 11 HD3 0.03 0.01 -0.11 -0.04 1.68 1.56 2d9tA2 LYS 11 HE2 -0.02 0.03 -0.18 -0.04 2.99 2.79 2d9tA2 LYS 11 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 2d9tA2 PRO 12 HA 0.04 0.21 0.28 -0.51 4.44 4.45 2d9tA2 PRO 12 HB2 0.02 0.07 0.15 -0.04 2.28 2.48 2d9tA2 PRO 12 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2d9tA2 PRO 12 HG2 0.03 0.06 0.16 -0.04 2.03 2.23 2d9tA2 PRO 12 HG3 0.03 0.01 0.11 -0.04 2.03 2.14 2d9tA2 PRO 12 HD2 0.05 0.14 0.15 -0.04 3.68 3.98 2d9tA2 PRO 12 HD3 0.06 0.04 0.12 -0.04 3.65 3.82 2d9tA2 GLY 13 H 0.05 0.29 0.39 -0.55 8.43 8.62 2d9tA2 GLY 13 HA2 0.04 -0.01 0.27 -0.51 4.01 3.79 2d9tA2 GLY 13 HA3 0.04 0.20 0.93 -0.51 4.01 4.67 2d9tA2 ASP 14 H 0.06 0.11 0.27 -0.55 8.40 8.28 2d9tA2 ASP 14 HA 0.08 0.19 0.89 -0.75 4.63 5.04 2d9tA2 ASP 14 HB2 0.20 -0.01 0.09 -0.04 2.71 2.95 2d9tA2 ASP 14 HB3 0.22 0.05 -0.01 -0.04 2.70 2.91 2d9tA2 GLU 15 H 0.09 0.19 0.18 -0.55 8.60 8.51 2d9tA2 GLU 15 HA 0.00 0.20 0.93 -0.75 4.29 4.66 2d9tA2 GLU 15 HB2 0.08 -0.01 0.19 -0.04 2.09 2.31 2d9tA2 GLU 15 HB3 0.02 0.02 0.12 -0.04 1.99 2.12 2d9tA2 GLU 15 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 2d9tA2 GLU 15 HG3 0.04 -0.06 0.01 -0.04 2.34 2.28 2d9tA2 CYS 16 H -0.07 0.64 0.32 -0.55 8.50 8.84 2d9tA2 CYS 16 HA 0.18 0.09 0.81 -0.75 4.58 4.90 2d9tA2 CYS 16 HB2 -0.32 0.06 -0.02 -0.04 2.97 2.64 2d9tA2 CYS 16 HB3 -0.02 0.05 -0.24 -0.04 2.97 2.72 2d9tA2 PHE 17 H 0.26 0.62 0.25 -0.55 8.34 8.92 2d9tA2 PHE 17 HA 0.10 0.26 0.84 -0.75 4.62 5.06 2d9tA2 PHE 17 HB2 0.01 0.03 0.08 -0.04 3.15 3.23 2d9tA2 PHE 17 HB3 0.14 -0.02 -0.15 -0.04 3.06 3.00 2d9tA2 PHE 17 HD2 0.12 -0.02 -0.43 -0.04 7.28 6.90 2d9tA2 PHE 17 HE2 0.10 0.03 -0.09 -0.04 7.38 7.37 2d9tA2 PHE 17 HZ 0.07 0.02 -0.04 -0.04 7.32 7.33 2d9tA2 ALA 18 H 0.12 0.52 0.20 -0.55 8.40 8.69 2d9tA2 ALA 18 HA 0.15 0.29 0.96 -0.75 4.34 4.99 2d9tA2 ALA 18 HB3 -0.11 0.00 -0.09 -0.04 1.41 1.16 2d9tA2 LEU 19 H 0.19 0.32 0.16 -0.55 8.37 8.49 2d9tA2 LEU 19 HA 0.01 0.25 0.37 -0.75 4.35 4.23 2d9tA2 LEU 19 HB2 -0.08 0.12 0.09 -0.04 1.64 1.72 2d9tA2 LEU 19 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 2d9tA2 LEU 19 HG -0.16 -0.23 -0.30 -0.04 1.64 0.91 2d9tA2 LEU 19 HD13 -0.90 -0.01 -0.48 -0.04 0.93 -0.51 2d9tA2 LEU 19 HD23 -0.15 0.01 -0.02 -0.04 0.89 0.69 2d9tA2 TYR 20 H 0.11 0.29 0.28 -0.55 8.29 8.42 2d9tA2 TYR 20 HA 0.21 0.20 0.57 -0.75 4.56 4.79 2d9tA2 TYR 20 HB2 0.07 0.23 0.20 -0.04 3.06 3.51 2d9tA2 TYR 20 HB3 -0.09 -0.43 0.18 -0.04 2.98 2.60 2d9tA2 TYR 20 HD2 -0.38 0.05 0.01 -0.04 7.15 6.78 2d9tA2 TYR 20 HE2 -0.35 0.08 -0.01 -0.04 6.85 6.53 2d9tA2 TRP 21 H -0.85 0.18 0.20 -0.55 7.97 6.95 2d9tA2 TRP 21 HA -0.09 0.26 0.80 -0.75 4.62 4.83 2d9tA2 TRP 21 HB2 -0.12 0.05 0.15 -0.04 3.23 3.27 2d9tA2 TRP 21 HB3 -0.12 0.07 0.05 -0.04 3.23 3.19 2d9tA2 TRP 21 HD1 -0.25 0.01 0.05 -0.04 7.22 6.99 2d9tA2 TRP 21 HE1 -0.19 0.04 0.00 -0.04 10.20 10.01 2d9tA2 TRP 21 HE3 -0.11 0.02 -0.07 -0.04 7.59 7.39 2d9tA2 TRP 21 HZ2 -0.08 0.01 -0.01 -0.04 7.44 7.32 2d9tA2 TRP 21 HZ3 -0.07 0.02 -0.02 -0.04 7.13 7.03 2d9tA2 TRP 21 HH2 -0.06 0.02 -0.01 -0.04 7.19 7.10 2d9tA2 GLU 22 H -0.94 -0.12 0.00 -0.55 8.60 7.00 2d9tA2 GLU 22 HA -0.39 0.31 0.88 -0.75 4.29 4.34 2d9tA2 GLU 22 HB2 -1.11 -0.09 0.05 -0.04 2.09 0.90 2d9tA2 GLU 22 HB3 -0.42 0.06 0.07 -0.04 1.99 1.66 2d9tA2 GLU 22 HG2 -0.83 0.09 0.04 -0.04 2.34 1.60 2d9tA2 GLU 22 HG3 -4.00 -0.05 -0.15 -0.04 2.34 -1.90 2d9tA2 ASP 23 H -0.02 -0.28 -0.10 -0.55 8.40 7.45 2d9tA2 ASP 23 HA -0.01 0.30 0.84 -0.75 4.63 5.01 2d9tA2 ASP 23 HB2 0.18 -0.15 0.05 -0.04 2.71 2.75 2d9tA2 ASP 23 HB3 0.07 0.09 0.03 -0.04 2.70 2.85 2d9tA2 ASN 24 H 0.04 -0.18 -0.02 -0.55 8.53 7.82 2d9tA2 ASN 24 HA -0.05 0.23 0.34 -0.75 4.76 4.53 2d9tA2 ASN 24 HB2 -0.06 0.19 0.28 -0.04 2.88 3.25 2d9tA2 ASN 24 HB3 -0.06 -0.02 0.15 -0.04 2.79 2.82 2d9tA2 ASN 24 HD21 -0.03 0.28 -0.30 -0.04 7.03 6.94 2d9tA2 ASN 24 HD22 -0.02 -0.00 -0.35 -0.04 7.74 7.33 2d9tA2 LYS 25 H -0.13 -0.12 -0.07 -0.55 8.42 7.55 2d9tA2 LYS 25 HA -0.35 0.27 0.89 -0.75 4.32 4.38 2d9tA2 LYS 25 HB2 -0.45 -0.10 -0.06 -0.04 1.87 1.22 2d9tA2 LYS 25 HB3 -0.52 0.09 -0.04 -0.04 1.79 1.27 2d9tA2 LYS 25 HG2 -0.14 0.09 -0.09 -0.04 1.46 1.28 2d9tA2 LYS 25 HG3 -0.08 0.06 -0.22 -0.04 1.46 1.17 2d9tA2 LYS 25 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.57 2d9tA2 LYS 25 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 2d9tA2 LYS 25 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 2d9tA2 LYS 25 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 2d9tA2 PHE 26 H -0.22 0.17 0.09 -0.55 8.34 7.83 2d9tA2 PHE 26 HA 0.05 0.10 0.30 -0.75 4.62 4.32 2d9tA2 PHE 26 HB2 -0.03 -0.01 0.10 -0.04 3.15 3.17 2d9tA2 PHE 26 HB3 0.17 0.01 -0.13 -0.04 3.06 3.06 2d9tA2 PHE 26 HD2 0.04 0.00 -0.13 -0.04 7.28 7.16 2d9tA2 PHE 26 HE2 0.03 0.08 -0.10 -0.04 7.38 7.35 2d9tA2 PHE 26 HZ 0.03 0.03 -0.07 -0.04 7.32 7.27 2d9tA2 TYR 27 H 0.41 0.45 0.12 -0.55 8.29 8.72 2d9tA2 TYR 27 HA 0.24 0.14 0.89 -0.75 4.56 5.08 2d9tA2 TYR 27 HB2 0.15 0.10 0.10 -0.04 3.06 3.36 2d9tA2 TYR 27 HB3 0.00 -0.04 0.09 -0.04 2.98 2.99 2d9tA2 TYR 27 HD2 -0.19 -0.00 0.04 -0.04 7.15 6.96 2d9tA2 TYR 27 HE2 -0.15 -0.05 -0.04 -0.04 6.85 6.57 2d9tA2 ARG 28 H -0.07 0.11 0.17 -0.55 8.46 8.11 2d9tA2 ARG 28 HA -1.26 0.09 0.41 -0.75 4.34 2.82 2d9tA2 ARG 28 HB2 -0.32 0.03 0.16 -0.04 1.90 1.73 2d9tA2 ARG 28 HB3 -0.15 -0.11 0.10 -0.04 1.80 1.59 2d9tA2 ARG 28 HG2 -0.12 0.01 0.02 -0.04 1.67 1.53 2d9tA2 ARG 28 HG3 -0.26 0.06 0.13 -0.04 1.67 1.56 2d9tA2 ARG 28 HD2 -0.51 -0.00 -0.02 -0.04 3.22 2.65 2d9tA2 ARG 28 HD3 -0.08 -0.01 0.02 -0.04 3.22 3.11 2d9tA2 ALA 29 H -0.30 0.36 0.44 -0.55 8.40 8.36 2d9tA2 ALA 29 HA -0.13 0.06 0.73 -0.75 4.34 4.25 2d9tA2 ALA 29 HB3 -0.37 0.00 -0.16 -0.04 1.41 0.84 2d9tA2 GLU 30 H -0.16 0.27 0.24 -0.55 8.60 8.41 2d9tA2 GLU 30 HA -0.06 0.23 0.99 -0.75 4.29 4.69 2d9tA2 GLU 30 HB2 -0.03 0.02 -0.19 -0.04 2.09 1.85 2d9tA2 GLU 30 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 2d9tA2 GLU 30 HG2 0.01 0.03 -0.26 -0.04 2.34 2.07 2d9tA2 GLU 30 HG3 0.01 -0.05 -0.38 -0.04 2.34 1.88 2d9tA2 VAL 31 H -0.08 0.48 0.24 -0.55 8.24 8.33 2d9tA2 VAL 31 HA -0.12 -0.03 0.32 -0.75 4.13 3.55 2d9tA2 VAL 31 HB 0.04 0.12 0.29 -0.04 2.12 2.53 2d9tA2 VAL 31 HG13 0.02 -0.02 -0.50 -0.04 0.97 0.42 2d9tA2 VAL 31 HG23 -0.19 -0.00 -0.03 -0.04 0.95 0.68 2d9tA2 GLU 32 H -0.03 0.39 0.60 -0.55 8.60 9.02 2d9tA2 GLU 32 HA 0.03 0.06 0.57 -0.75 4.29 4.20 2d9tA2 GLU 32 HB2 0.11 -0.11 0.05 -0.04 2.09 2.10 2d9tA2 GLU 32 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.00 2d9tA2 GLU 32 HG2 0.10 0.02 0.03 -0.04 2.34 2.44 2d9tA2 GLU 32 HG3 -0.11 -0.06 -0.07 -0.04 2.34 2.06 2d9tA2 ALA 33 H -0.02 0.36 0.14 -0.55 8.40 8.33 2d9tA2 ALA 33 HA 0.01 0.07 0.45 -0.75 4.34 4.12 2d9tA2 ALA 33 HB3 -0.03 0.05 -0.05 -0.04 1.41 1.34 2d9tA2 LEU 34 H 0.03 0.18 0.05 -0.55 8.37 8.09 2d9tA2 LEU 34 HA 0.05 -0.01 0.62 -0.75 4.35 4.25 2d9tA2 LEU 34 HB2 0.06 0.13 -0.03 -0.04 1.64 1.76 2d9tA2 LEU 34 HB3 0.09 -0.02 0.07 -0.04 1.64 1.74 2d9tA2 LEU 34 HG 0.08 -0.12 -0.16 -0.04 1.64 1.40 2d9tA2 LEU 34 HD13 0.10 0.09 -0.15 -0.04 0.93 0.94 2d9tA2 LEU 34 HD23 0.16 -0.02 -0.21 -0.04 0.89 0.78 2d9tA2 HIS 35 H 0.14 0.23 0.24 -0.55 8.41 8.47 2d9tA2 HIS 35 HA -0.01 0.16 0.59 -0.75 4.63 4.62 2d9tA2 HIS 35 HB2 -0.00 0.16 0.13 -0.04 3.26 3.52 2d9tA2 HIS 35 HB3 0.01 -0.24 0.12 -0.04 3.20 3.05 2d9tA2 HIS 35 HD2 -0.01 0.13 0.07 -0.04 6.97 7.11 2d9tA2 HIS 35 HE1 -0.00 0.10 0.04 -0.04 7.75 7.84 2d9tA2 SER 36 H -0.88 0.09 0.14 -0.55 8.46 7.27 2d9tA2 SER 36 HA -0.13 0.18 0.43 -0.75 4.49 4.22 2d9tA2 SER 36 HB2 -0.20 0.04 0.10 -0.04 3.95 3.84 2d9tA2 SER 36 HB3 -0.44 -0.09 0.12 -0.04 3.93 3.49 2d9tA2 SER 37 H -0.56 -0.08 -0.06 -0.55 8.46 7.22 2d9tA2 SER 37 HA -0.04 0.17 0.46 -0.75 4.49 4.33 2d9tA2 SER 37 HB2 0.23 -0.16 0.14 -0.04 3.95 4.12 2d9tA2 SER 37 HB3 0.08 0.08 -0.06 -0.04 3.93 4.00 2d9tA2 GLY 38 H 0.17 -0.16 -0.02 -0.55 8.43 7.87 2d9tA2 GLY 38 HA2 0.08 0.05 0.17 -0.51 4.01 3.81 2d9tA2 GLY 38 HA3 0.06 0.29 0.81 -0.51 4.01 4.65 2d9tA2 MET 39 H 0.13 -0.04 0.16 -0.55 8.47 8.17 2d9tA2 MET 39 HA 0.07 0.27 0.92 -0.75 4.52 5.02 2d9tA2 MET 39 HB2 0.06 -0.12 0.11 -0.04 2.15 2.16 2d9tA2 MET 39 HB3 0.02 0.02 0.00 -0.04 2.03 2.04 2d9tA2 MET 39 HG2 0.05 0.12 0.01 -0.04 2.63 2.77 2d9tA2 MET 39 HG3 0.06 -0.03 -0.30 -0.04 2.56 2.25 2d9tA2 MET 39 HE3 0.04 -0.01 -0.04 -0.04 2.10 2.05 2d9tA2 THR 40 H 0.02 0.01 0.21 -0.55 8.28 7.97 2d9tA2 THR 40 HA 0.01 0.16 0.97 -0.75 4.39 4.77 2d9tA2 THR 40 HB -0.05 0.06 -0.07 -0.04 4.32 4.22 2d9tA2 THR 40 HG23 -0.04 -0.00 -0.18 -0.04 1.22 0.96 2d9tA2 ALA 41 H -0.03 0.61 0.24 -0.55 8.40 8.67 2d9tA2 ALA 41 HA 0.01 0.10 0.70 -0.75 4.34 4.39 2d9tA2 ALA 41 HB3 -0.03 0.02 -0.22 -0.04 1.41 1.15 2d9tA2 VAL 42 H -0.02 0.75 0.24 -0.55 8.24 8.67 2d9tA2 VAL 42 HA -0.02 0.09 0.58 -0.75 4.13 4.03 2d9tA2 VAL 42 HB -0.06 -0.00 0.22 -0.04 2.12 2.24 2d9tA2 VAL 42 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 2d9tA2 VAL 42 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.82 2d9tA2 VAL 43 H -0.04 0.49 0.37 -0.55 8.24 8.51 2d9tA2 VAL 43 HA -0.08 0.05 0.95 -0.75 4.13 4.29 2d9tA2 VAL 43 HB -0.30 -0.03 -0.13 -0.04 2.12 1.61 2d9tA2 VAL 43 HG13 -0.22 0.00 -0.30 -0.04 0.97 0.41 2d9tA2 VAL 43 HG23 -0.25 0.04 0.07 -0.04 0.95 0.77 2d9tA2 LYS 44 H -0.07 0.46 0.22 -0.55 8.42 8.47 2d9tA2 LYS 44 HA -0.06 0.25 0.79 -0.75 4.32 4.55 2d9tA2 LYS 44 HB2 0.15 0.02 -0.03 -0.04 1.87 1.96 2d9tA2 LYS 44 HB3 -0.02 -0.00 0.02 -0.04 1.79 1.75 2d9tA2 LYS 44 HG2 -0.14 -0.01 -0.31 -0.04 1.46 0.96 2d9tA2 LYS 44 HG3 -0.55 -0.04 -0.44 -0.04 1.46 0.39 2d9tA2 LYS 44 HD2 -0.40 0.10 -0.11 -0.04 1.69 1.25 2d9tA2 LYS 44 HD3 0.11 -0.01 -0.09 -0.04 1.68 1.64 2d9tA2 LYS 44 HE2 -0.01 -0.05 -0.12 -0.04 2.99 2.76 2d9tA2 LYS 44 HE3 -0.07 0.03 -0.09 -0.04 2.99 2.82 2d9tA2 PHE 45 H 0.07 0.50 0.23 -0.55 8.34 8.59 2d9tA2 PHE 45 HA -0.03 0.29 0.82 -0.75 4.62 4.95 2d9tA2 PHE 45 HB2 0.06 -0.08 0.27 -0.04 3.15 3.37 2d9tA2 PHE 45 HB3 -0.02 -0.10 0.09 -0.04 3.06 3.00 2d9tA2 PHE 45 HD2 0.13 0.18 0.04 -0.04 7.28 7.59 2d9tA2 PHE 45 HE2 0.31 0.12 -0.00 -0.04 7.38 7.76 2d9tA2 PHE 45 HZ 0.32 0.12 -0.42 -0.04 7.32 7.31 2d9tA2 THR 46 H 0.04 0.38 0.09 -0.55 8.28 8.25 2d9tA2 THR 46 HA -0.02 0.14 0.30 -0.75 4.39 4.05 2d9tA2 THR 46 HB -0.05 0.01 -0.02 -0.04 4.32 4.22 2d9tA2 THR 46 HG23 -0.07 -0.04 -0.12 -0.04 1.22 0.96 2d9tA2 ASP 47 H -0.03 0.07 -0.16 -0.55 8.40 7.73 2d9tA2 ASP 47 HA -0.32 0.07 0.31 -0.75 4.63 3.94 2d9tA2 ASP 47 HB2 -0.17 -0.10 0.06 -0.04 2.71 2.46 2d9tA2 ASP 47 HB3 -0.73 0.06 -0.06 -0.04 2.70 1.93 2d9tA2 TYR 48 H 0.05 -0.11 -0.40 -0.55 8.29 7.28 2d9tA2 TYR 48 HA -0.05 0.25 0.86 -0.75 4.56 4.86 2d9tA2 TYR 48 HB2 -0.03 -0.13 -0.01 -0.04 3.06 2.85 2d9tA2 TYR 48 HB3 -0.04 0.04 -0.01 -0.04 2.98 2.93 2d9tA2 TYR 48 HD2 -0.11 -0.03 -0.05 -0.04 7.15 6.91 2d9tA2 TYR 48 HE2 -0.20 -0.01 -0.04 -0.04 6.85 6.55 2d9tA2 GLY 49 H 0.14 -0.14 0.16 -0.55 8.43 8.05 2d9tA2 GLY 49 HA2 -0.03 0.10 0.26 -0.51 4.01 3.83 2d9tA2 GLY 49 HA3 -0.03 0.22 0.93 -0.51 4.01 4.61 2d9tA2 ASN 50 H 0.12 -0.02 0.24 -0.55 8.53 8.32 2d9tA2 ASN 50 HA -0.16 0.23 0.95 -0.75 4.76 5.03 2d9tA2 ASN 50 HB2 0.16 0.11 -0.02 -0.04 2.88 3.09 2d9tA2 ASN 50 HB3 0.06 0.07 -0.01 -0.04 2.79 2.87 2d9tA2 ASN 50 HD21 0.47 0.10 -0.13 -0.04 7.03 7.43 2d9tA2 ASN 50 HD22 0.32 -0.04 0.03 -0.04 7.74 8.01 2d9tA2 TYR 51 H -0.11 0.16 0.17 -0.55 8.29 7.96 2d9tA2 TYR 51 HA 0.04 0.24 0.63 -0.75 4.56 4.71 2d9tA2 TYR 51 HB2 0.03 -0.01 0.08 -0.04 3.06 3.13 2d9tA2 TYR 51 HB3 0.01 -0.03 -0.05 -0.04 2.98 2.87 2d9tA2 TYR 51 HD2 0.01 -0.02 -0.11 -0.04 7.15 6.98 2d9tA2 TYR 51 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 2d9tA2 GLU 52 H 0.13 0.57 0.36 -0.55 8.60 9.12 2d9tA2 GLU 52 HA 0.13 0.12 0.85 -0.75 4.29 4.63 2d9tA2 GLU 52 HB2 0.41 0.05 0.06 -0.04 2.09 2.56 2d9tA2 GLU 52 HB3 0.39 0.02 -0.08 -0.04 1.99 2.29 2d9tA2 GLU 52 HG2 0.54 0.05 -0.47 -0.04 2.34 2.42 2d9tA2 GLU 52 HG3 0.82 -0.10 -0.05 -0.04 2.34 2.97 2d9tA2 GLU 53 H -0.03 0.17 0.10 -0.55 8.60 8.30 2d9tA2 GLU 53 HA -0.02 0.08 0.55 -0.75 4.29 4.14 2d9tA2 GLU 53 HB2 -0.07 0.01 0.07 -0.04 2.09 2.06 2d9tA2 GLU 53 HB3 -0.09 0.02 0.19 -0.04 1.99 2.07 2d9tA2 GLU 53 HG2 -0.06 -0.01 -0.23 -0.04 2.34 2.00 2d9tA2 GLU 53 HG3 -0.07 -0.03 -0.10 -0.04 2.34 2.09 2d9tA2 VAL 54 H -0.02 0.45 0.39 -0.55 8.24 8.50 2d9tA2 VAL 54 HA 0.04 0.17 0.94 -0.75 4.13 4.51 2d9tA2 VAL 54 HB -0.02 -0.00 -0.04 -0.04 2.12 2.02 2d9tA2 VAL 54 HG13 0.09 0.07 0.05 -0.04 0.97 1.13 2d9tA2 VAL 54 HG23 0.12 0.08 -0.29 -0.04 0.95 0.81 2d9tA2 LEU 55 H 0.03 0.17 0.15 -0.55 8.37 8.17 2d9tA2 LEU 55 HA 0.01 0.08 0.62 -0.75 4.35 4.31 2d9tA2 LEU 55 HB2 0.04 0.04 0.15 -0.04 1.64 1.83 2d9tA2 LEU 55 HB3 0.05 -0.10 0.08 -0.04 1.64 1.63 2d9tA2 LEU 55 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 2d9tA2 LEU 55 HD13 0.02 0.02 0.01 -0.04 0.93 0.95 2d9tA2 LEU 55 HD23 0.03 0.07 -0.05 -0.04 0.89 0.90 2d9tA2 LEU 56 H 0.06 0.55 0.33 -0.55 8.37 8.77 2d9tA2 LEU 56 HA -0.03 0.08 0.34 -0.75 4.35 3.99 2d9tA2 LEU 56 HB2 0.19 0.06 0.03 -0.04 1.64 1.89 2d9tA2 LEU 56 HB3 0.47 0.02 0.02 -0.04 1.64 2.11 2d9tA2 LEU 56 HG 0.08 0.04 -0.13 -0.04 1.64 1.59 2d9tA2 LEU 56 HD13 0.17 -0.02 -0.22 -0.04 0.93 0.82 2d9tA2 LEU 56 HD23 0.06 -0.01 -0.17 -0.04 0.89 0.74 2d9tA2 SER 57 H 0.11 0.03 -0.29 -0.55 8.46 7.75 2d9tA2 SER 57 HA 0.17 0.18 0.50 -0.75 4.49 4.58 2d9tA2 SER 57 HB2 0.09 -0.02 0.09 -0.04 3.95 4.07 2d9tA2 SER 57 HB3 0.09 -0.01 -0.04 -0.04 3.93 3.92 2d9tA2 ASN 58 H 0.10 0.24 -0.51 -0.55 8.53 7.82 2d9tA2 ASN 58 HA 0.21 0.20 0.73 -0.75 4.76 5.14 2d9tA2 ASN 58 HB2 0.08 0.04 0.11 -0.04 2.88 3.07 2d9tA2 ASN 58 HB3 0.11 -0.07 0.20 -0.04 2.79 2.98 2d9tA2 ASN 58 HD21 0.05 -0.04 0.05 -0.04 7.03 7.05 2d9tA2 ASN 58 HD22 0.04 0.03 -0.00 -0.04 7.74 7.77 2d9tA2 ILE 59 H 0.19 0.27 -0.57 -0.55 8.25 7.58 2d9tA2 ILE 59 HA 0.11 0.42 1.02 -0.75 4.18 4.97 2d9tA2 ILE 59 HB -0.23 0.07 -0.08 -0.04 1.89 1.61 2d9tA2 ILE 59 HG12 -0.13 -0.02 -0.34 -0.04 1.49 0.96 2d9tA2 ILE 59 HG13 -0.07 -0.01 -0.03 -0.04 1.21 1.06 2d9tA2 ILE 59 HG23 -0.76 -0.05 -0.21 -0.04 0.93 -0.14 2d9tA2 ILE 59 HD13 -0.59 -0.02 -0.23 -0.04 0.88 -0.00 2d9tA2 LYS 60 H 0.13 0.28 0.22 -0.55 8.42 8.50 2d9tA2 LYS 60 HA 0.31 0.26 0.84 -0.75 4.32 4.98 2d9tA2 LYS 60 HB2 -0.03 -0.12 -0.04 -0.04 1.87 1.64 2d9tA2 LYS 60 HB3 -0.04 0.06 0.01 -0.04 1.79 1.78 2d9tA2 LYS 60 HG2 -0.10 0.01 -0.41 -0.04 1.46 0.91 2d9tA2 LYS 60 HG3 -0.67 -0.05 -0.14 -0.04 1.46 0.56 2d9tA2 LYS 60 HD2 -0.13 -0.06 -0.10 -0.04 1.69 1.36 2d9tA2 LYS 60 HD3 0.08 0.24 -0.09 -0.04 1.68 1.87 2d9tA2 LYS 60 HE2 0.20 0.10 -0.46 -0.04 2.99 2.80 2d9tA2 LYS 60 HE3 0.14 -0.08 -0.29 -0.04 2.99 2.73 2d9tA2 PRO 61 HA 0.52 0.04 0.49 -0.51 4.44 4.99 2d9tA2 PRO 61 HB2 0.06 0.08 -0.01 -0.04 2.28 2.37 2d9tA2 PRO 61 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 2d9tA2 PRO 61 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 2d9tA2 PRO 61 HG3 -0.04 0.05 0.06 -0.04 2.03 2.06 2d9tA2 PRO 61 HD2 0.11 0.10 0.20 -0.04 3.68 4.04 2d9tA2 PRO 61 HD3 0.21 0.18 0.12 -0.04 3.65 4.12 2d9tA2 VAL 62 H 0.28 0.27 0.33 -0.55 8.24 8.57 2d9tA2 VAL 62 HA 0.22 -0.03 0.38 -0.75 4.13 3.95 2d9tA2 VAL 62 HB 0.18 0.11 0.05 -0.04 2.12 2.42 2d9tA2 VAL 62 HG13 0.20 0.04 -0.12 -0.04 0.97 1.05 2d9tA2 VAL 62 HG23 0.31 -0.04 -0.31 -0.04 0.95 0.87 2d9tA2 GLN 63 H 0.10 0.05 0.15 -0.55 8.47 8.22 2d9tA2 GLN 63 HA 0.08 0.05 0.40 -0.75 4.36 4.14 2d9tA2 GLN 63 HB2 0.04 0.02 0.14 -0.04 2.15 2.31 2d9tA2 GLN 63 HB3 0.06 -0.03 0.12 -0.04 2.02 2.14 2d9tA2 GLN 63 HG2 0.07 0.02 0.00 -0.04 2.40 2.45 2d9tA2 GLN 63 HG3 0.04 0.00 -0.01 -0.04 2.39 2.38 2d9tA2 GLN 63 HE21 0.10 0.05 -0.23 -0.04 6.97 6.86 2d9tA2 GLN 63 HE22 0.07 -0.11 -0.22 -0.04 7.69 7.40 2d9tA2 THR 64 H 0.11 0.22 0.18 -0.55 8.28 8.24 2d9tA2 THR 64 HA 0.09 0.08 0.68 -0.75 4.39 4.48 2d9tA2 THR 64 HB 0.10 -0.08 0.01 -0.04 4.32 4.31 2d9tA2 THR 64 HG23 0.09 0.04 -0.22 -0.04 1.22 1.09 2d9tA2 GLU 65 H 0.09 0.21 0.06 -0.55 8.60 8.42 2d9tA2 GLU 65 HA 0.27 0.17 0.70 -0.75 4.29 4.68 2d9tA2 GLU 65 HB2 -0.08 0.02 0.22 -0.04 2.09 2.21 2d9tA2 GLU 65 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 2d9tA2 GLU 65 HG2 0.03 -0.02 0.07 -0.04 2.34 2.38 2d9tA2 GLU 65 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 2d9tA2 ALA 66 H 0.20 0.24 -0.78 -0.55 8.40 7.50 2d9tA2 ALA 66 HA 0.12 0.20 0.65 -0.75 4.34 4.55 2d9tA2 ALA 66 HB3 0.09 0.00 0.07 -0.04 1.41 1.53 2d9tA2 TRP 67 H 0.50 0.19 -0.67 -0.55 7.97 7.45 2d9tA2 TRP 67 HA -0.00 0.01 0.33 -0.75 4.62 4.21 2d9tA2 TRP 67 HB2 0.00 0.03 0.10 -0.04 3.23 3.32 2d9tA2 TRP 67 HB3 -0.00 -0.00 -0.03 -0.04 3.23 3.15 2d9tA2 TRP 67 HD1 0.00 -0.11 -0.06 -0.04 7.22 7.00 2d9tA2 TRP 67 HE1 -0.00 0.02 0.02 -0.04 10.20 10.20 2d9tA2 TRP 67 HE3 -0.00 -0.01 -0.02 -0.04 7.59 7.52 2d9tA2 TRP 67 HZ2 -0.01 -0.00 0.00 -0.04 7.44 7.39 2d9tA2 TRP 67 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.08 2d9tA2 TRP 67 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.14 2d9tA2 VAL 68 H 0.02 0.12 0.13 -0.55 8.24 7.96 2d9tA2 VAL 68 HA 0.07 0.18 0.61 -0.75 4.13 4.24 2d9tA2 VAL 68 HB -0.01 -0.02 0.19 -0.04 2.12 2.24 2d9tA2 VAL 68 HG13 0.02 0.01 -0.02 -0.04 0.97 0.93 2d9tA2 VAL 68 HG23 0.00 0.06 0.06 -0.04 0.95 1.02 2d9tA2 ARG 69 H 0.15 0.44 -0.40 -0.55 8.46 8.09 2d9tA2 ARG 69 HA 0.09 0.05 0.37 -0.75 4.34 4.10 2d9tA2 ARG 69 HB2 0.19 -0.03 0.03 -0.04 1.90 2.04 2d9tA2 ARG 69 HB3 0.09 0.02 0.05 -0.04 1.80 1.92 2d9tA2 ARG 69 HG2 0.06 0.03 -0.10 -0.04 1.67 1.62 2d9tA2 ARG 69 HG3 0.11 -0.02 0.02 -0.04 1.67 1.74 2d9tA2 ARG 69 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.22 2d9tA2 ARG 69 HD3 0.05 0.01 -0.06 -0.04 3.22 3.17 2d9tA2 ASP 70 H 0.06 0.17 -0.09 -0.55 8.40 7.99 2d9tA2 ASP 70 HA 0.03 0.19 0.59 -0.75 4.63 4.68 2d9tA2 ASP 70 HB2 0.03 0.07 -0.03 -0.04 2.71 2.74 2d9tA2 ASP 70 HB3 0.03 -0.10 -0.13 -0.04 2.70 2.46 2d9tA2 PRO 71 HA 0.02 0.05 0.47 -0.51 4.44 4.47 2d9tA2 PRO 71 HB2 0.01 0.02 0.06 -0.04 2.28 2.32 2d9tA2 PRO 71 HB3 0.01 0.03 0.09 -0.04 2.02 2.12 2d9tA2 PRO 71 HG2 0.01 0.02 0.16 -0.04 2.03 2.18 2d9tA2 PRO 71 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2d9tA2 PRO 71 HD2 0.02 0.09 0.20 -0.04 3.68 3.94 2d9tA2 PRO 71 HD3 0.01 0.17 0.12 -0.04 3.65 3.92 2d9tA2 ASN 72 H 0.02 0.31 0.32 -0.55 8.53 8.63 2d9tA2 ASN 72 HA 0.01 0.08 0.50 -0.75 4.76 4.59 2d9tA2 ASN 72 HB2 0.01 -0.02 0.04 -0.04 2.88 2.87 2d9tA2 ASN 72 HB3 0.02 0.16 -0.17 -0.04 2.79 2.75 2d9tA2 ASN 72 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 2d9tA2 ASN 72 HD22 0.02 -0.00 -0.06 -0.04 7.74 7.66 2d9tA2 SER 73 H 0.01 0.19 0.09 -0.55 8.46 8.21 2d9tA2 SER 73 HA 0.02 0.17 0.85 -0.75 4.49 4.77 2d9tA2 SER 73 HB2 0.01 0.05 0.16 -0.04 3.95 4.13 2d9tA2 SER 73 HB3 0.01 0.02 0.19 -0.04 3.93 4.11 2d9tA2 GLY 74 H 0.02 0.06 -0.49 -0.55 8.43 7.48 2d9tA2 GLY 74 HA2 0.01 -0.03 0.26 -0.51 4.01 3.74 2d9tA2 GLY 74 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 2d9tA2 PRO 75 HA 0.01 0.04 0.40 -0.51 4.44 4.37 2d9tA2 PRO 75 HB2 0.00 0.08 0.05 -0.04 2.28 2.37 2d9tA2 PRO 75 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 2d9tA2 PRO 75 HG2 0.00 0.06 -0.06 -0.04 2.03 2.00 2d9tA2 PRO 75 HG3 0.00 0.01 0.04 -0.04 2.03 2.05 2d9tA2 PRO 75 HD2 0.01 0.12 0.18 -0.04 3.68 3.95 2d9tA2 PRO 75 HD3 0.01 0.08 0.15 -0.04 3.65 3.84 2d9tA2 SER 76 H 0.00 0.05 0.14 -0.55 8.46 8.11 2d9tA2 SER 76 HA 0.01 0.14 0.58 -0.75 4.49 4.46 2d9tA2 SER 76 HB2 0.00 0.01 0.00 -0.04 3.95 3.93 2d9tA2 SER 76 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 2d9tA2 SER 77 H 0.01 0.30 0.16 -0.55 8.46 8.38 2d9tA2 SER 77 HA 0.00 -0.01 0.55 -0.75 4.49 4.29 2d9tA2 SER 77 HB2 0.01 0.09 -0.14 -0.04 3.95 3.87 2d9tA2 SER 77 HB3 0.01 -0.04 -0.07 -0.04 3.93 3.78 2d9tA2 GLY 78 H 0.00 0.10 0.03 -0.55 8.43 8.01 2d9tA2 GLY 78 HA2 0.01 0.05 0.17 -0.51 4.01 3.72 2d9tA2 GLY 78 HA3 0.01 0.29 0.77 -0.51 4.01 4.57