============================================================================= 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. TYR 10 0.840 -1.985 -6.384 -0.310 -99.200 -91.000 TYR 14 0.840 10.756 -3.786 -4.089 -99.200 -91.000 TYR 16 0.840 5.648 5.978 -3.211 -99.200 -91.000 TRP 42 1.040 -0.496 3.385 -8.588 -99.200 -91.000 TRP6 42 1.020 0.527 4.891 -7.087 -99.200 -91.000 PHE 43 1.000 -2.731 -3.337 -4.773 -99.200 -91.000 PHE 53 1.000 -7.615 5.994 3.000 -99.200 -91.000 PHE 56 1.000 -0.448 1.693 -0.159 -99.200 -91.000 TYR 60 0.840 7.677 1.474 -5.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct3A1 GLY 1 HA2 0.00 -0.05 0.16 -0.51 4.01 3.61 2ct3A1 GLY 1 HA3 -0.00 -0.05 0.21 -0.51 4.01 3.66 2ct3A1 SER 2 H -0.00 0.25 0.12 -0.55 8.46 8.28 2ct3A1 SER 2 HA -0.00 0.03 0.58 -0.75 4.49 4.35 2ct3A1 SER 2 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.94 2ct3A1 SER 2 HB3 -0.00 0.09 -0.22 -0.04 3.93 3.76 2ct3A1 SER 3 H -0.00 0.08 0.13 -0.55 8.46 8.11 2ct3A1 SER 3 HA 0.00 0.02 0.39 -0.75 4.49 4.15 2ct3A1 SER 3 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 2ct3A1 SER 3 HB3 0.00 0.12 0.05 -0.04 3.93 4.07 2ct3A1 GLY 4 H 0.00 0.07 0.18 -0.55 8.43 8.13 2ct3A1 GLY 4 HA2 0.01 0.22 0.84 -0.51 4.01 4.57 2ct3A1 GLY 4 HA3 0.01 0.03 0.31 -0.51 4.01 3.84 2ct3A1 SER 5 H 0.01 0.15 0.13 -0.55 8.46 8.21 2ct3A1 SER 5 HA 0.02 0.12 0.75 -0.75 4.49 4.63 2ct3A1 SER 5 HB2 0.04 -0.01 0.10 -0.04 3.95 4.04 2ct3A1 SER 5 HB3 0.04 0.03 -0.04 -0.04 3.93 3.92 2ct3A1 SER 6 H 0.03 0.20 0.15 -0.55 8.46 8.29 2ct3A1 SER 6 HA 0.03 0.15 0.93 -0.75 4.49 4.84 2ct3A1 SER 6 HB2 0.02 0.04 0.01 -0.04 3.95 3.99 2ct3A1 SER 6 HB3 0.02 -0.01 -0.02 -0.04 3.93 3.87 2ct3A1 GLY 7 H 0.04 0.19 0.15 -0.55 8.43 8.26 2ct3A1 GLY 7 HA2 0.04 0.23 0.97 -0.51 4.01 4.74 2ct3A1 GLY 7 HA3 0.05 0.02 0.17 -0.51 4.01 3.74 2ct3A1 THR 8 H 0.05 0.67 0.26 -0.55 8.28 8.71 2ct3A1 THR 8 HA 0.05 0.19 0.88 -0.75 4.39 4.76 2ct3A1 THR 8 HB 0.19 -0.06 0.07 -0.04 4.32 4.48 2ct3A1 THR 8 HG23 0.06 0.04 -0.03 -0.04 1.22 1.24 2ct3A1 PRO 9 HA 0.08 0.14 0.58 -0.51 4.44 4.73 2ct3A1 PRO 9 HB2 -0.03 -0.00 0.02 -0.04 2.28 2.23 2ct3A1 PRO 9 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 2ct3A1 PRO 9 HG2 -0.07 -0.11 0.18 -0.04 2.03 2.00 2ct3A1 PRO 9 HG3 -0.02 0.09 0.12 -0.04 2.03 2.17 2ct3A1 PRO 9 HD2 0.00 0.06 0.29 -0.04 3.68 3.99 2ct3A1 PRO 9 HD3 0.02 0.24 0.27 -0.04 3.65 4.13 2ct3A1 TYR 10 H 0.13 0.50 0.51 -0.55 8.29 8.87 2ct3A1 TYR 10 HA -0.05 -0.01 0.99 -0.75 4.56 4.74 2ct3A1 TYR 10 HB2 -0.02 0.03 -0.05 -0.04 3.06 2.98 2ct3A1 TYR 10 HB3 -0.02 -0.09 0.05 -0.04 2.98 2.88 2ct3A1 TYR 10 HD2 -0.07 0.03 -0.57 -0.04 7.15 6.49 2ct3A1 TYR 10 HE2 -0.22 0.04 -0.13 -0.04 6.85 6.50 2ct3A1 ARG 11 H 0.11 0.42 0.38 -0.55 8.46 8.81 2ct3A1 ARG 11 HA 0.00 0.36 0.98 -0.75 4.34 4.92 2ct3A1 ARG 11 HB2 -0.03 0.05 -0.11 -0.04 1.90 1.76 2ct3A1 ARG 11 HB3 -0.04 0.02 0.04 -0.04 1.80 1.78 2ct3A1 ARG 11 HG2 -0.07 -0.04 -0.44 -0.04 1.67 1.08 2ct3A1 ARG 11 HG3 -0.04 -0.03 -0.13 -0.04 1.67 1.43 2ct3A1 ARG 11 HD2 -0.04 0.02 -0.12 -0.04 3.22 3.04 2ct3A1 ARG 11 HD3 -0.05 0.01 -0.10 -0.04 3.22 3.03 2ct3A1 ALA 12 H -0.03 0.74 0.29 -0.55 8.40 8.86 2ct3A1 ALA 12 HA -0.00 0.08 0.58 -0.75 4.34 4.24 2ct3A1 ALA 12 HB3 -0.03 0.08 0.05 -0.04 1.41 1.46 2ct3A1 MET 13 H -0.12 0.44 0.53 -0.55 8.47 8.77 2ct3A1 MET 13 HA -0.32 -0.04 0.34 -0.75 4.52 3.74 2ct3A1 MET 13 HB2 -0.99 0.12 0.08 -0.04 2.15 1.31 2ct3A1 MET 13 HB3 -1.00 -0.07 0.05 -0.04 2.03 0.96 2ct3A1 MET 13 HG2 -0.18 -0.09 -0.04 -0.04 2.63 2.28 2ct3A1 MET 13 HG3 -0.13 0.06 -0.24 -0.04 2.56 2.21 2ct3A1 MET 13 HE3 0.05 0.05 -0.15 -0.04 2.10 2.01 2ct3A1 TYR 14 H -0.09 0.32 -0.25 -0.55 8.29 7.72 2ct3A1 TYR 14 HA 0.03 0.11 0.73 -0.75 4.56 4.68 2ct3A1 TYR 14 HB2 0.02 0.02 -0.11 -0.04 3.06 2.96 2ct3A1 TYR 14 HB3 0.01 -0.03 0.10 -0.04 2.98 3.01 2ct3A1 TYR 14 HD2 -0.18 -0.02 0.00 -0.04 7.15 6.91 2ct3A1 TYR 14 HE2 -0.11 0.09 0.01 -0.04 6.85 6.80 2ct3A1 GLN 15 H 0.20 0.13 0.12 -0.55 8.47 8.37 2ct3A1 GLN 15 HA 0.13 0.05 0.17 -0.75 4.36 3.96 2ct3A1 GLN 15 HB2 0.08 -0.23 0.21 -0.04 2.15 2.17 2ct3A1 GLN 15 HB3 0.10 0.00 0.13 -0.04 2.02 2.21 2ct3A1 GLN 15 HG2 0.06 0.13 -0.07 -0.04 2.40 2.49 2ct3A1 GLN 15 HG3 0.05 0.06 0.27 -0.04 2.39 2.72 2ct3A1 GLN 15 HE21 0.02 -0.00 0.03 -0.04 6.97 6.98 2ct3A1 GLN 15 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2ct3A1 TYR 16 H 0.15 0.51 0.30 -0.55 8.29 8.70 2ct3A1 TYR 16 HA -0.02 0.19 0.91 -0.75 4.56 4.88 2ct3A1 TYR 16 HB2 -0.22 0.06 -0.07 -0.04 3.06 2.78 2ct3A1 TYR 16 HB3 -0.11 -0.10 0.11 -0.04 2.98 2.84 2ct3A1 TYR 16 HD2 -0.48 0.09 -0.08 -0.04 7.15 6.63 2ct3A1 TYR 16 HE2 -0.08 -0.02 -0.06 -0.04 6.85 6.65 2ct3A1 ARG 17 H -0.94 0.16 0.04 -0.55 8.46 7.16 2ct3A1 ARG 17 HA -0.20 0.24 0.93 -0.75 4.34 4.56 2ct3A1 ARG 17 HB2 -0.24 -0.03 0.14 -0.04 1.90 1.72 2ct3A1 ARG 17 HB3 -0.16 0.03 0.02 -0.04 1.80 1.65 2ct3A1 ARG 17 HG2 -0.07 0.10 -0.14 -0.04 1.67 1.51 2ct3A1 ARG 17 HG3 -0.07 -0.02 -0.23 -0.04 1.67 1.31 2ct3A1 ARG 17 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.10 2ct3A1 ARG 17 HD3 -0.03 0.00 -0.06 -0.04 3.22 3.10 2ct3A1 PRO 18 HA -0.00 0.00 0.41 -0.51 4.44 4.34 2ct3A1 PRO 18 HB2 0.10 0.13 -0.14 -0.04 2.28 2.33 2ct3A1 PRO 18 HB3 0.30 0.01 -0.32 -0.04 2.02 1.96 2ct3A1 PRO 18 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 2ct3A1 PRO 18 HG3 0.10 -0.02 -0.32 -0.04 2.03 1.76 2ct3A1 PRO 18 HD2 -0.07 0.16 0.15 -0.04 3.68 3.88 2ct3A1 PRO 18 HD3 0.03 0.06 -0.31 -0.04 3.65 3.39 2ct3A1 GLN 19 H 0.01 0.15 0.17 -0.55 8.47 8.26 2ct3A1 GLN 19 HA -0.01 0.20 0.66 -0.75 4.36 4.46 2ct3A1 GLN 19 HB2 0.01 -0.03 0.14 -0.04 2.15 2.23 2ct3A1 GLN 19 HB3 -0.00 -0.00 0.22 -0.04 2.02 2.19 2ct3A1 GLN 19 HG2 -0.03 0.03 -0.03 -0.04 2.40 2.32 2ct3A1 GLN 19 HG3 -0.06 0.11 -0.01 -0.04 2.39 2.40 2ct3A1 GLN 19 HE21 -0.01 0.01 0.03 -0.04 6.97 6.95 2ct3A1 GLN 19 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 2ct3A1 ASN 20 H 0.05 0.18 -0.59 -0.55 8.53 7.61 2ct3A1 ASN 20 HA 0.03 0.11 0.53 -0.75 4.76 4.68 2ct3A1 ASN 20 HB2 0.02 0.22 -0.09 -0.04 2.88 3.00 2ct3A1 ASN 20 HB3 0.05 -0.08 -0.02 -0.04 2.79 2.70 2ct3A1 ASN 20 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 2ct3A1 ASN 20 HD22 0.02 0.06 0.00 -0.04 7.74 7.78 2ct3A1 GLU 21 H 0.03 0.19 0.11 -0.55 8.60 8.38 2ct3A1 GLU 21 HA 0.05 0.11 0.33 -0.75 4.29 4.03 2ct3A1 GLU 21 HB2 0.05 0.07 0.05 -0.04 2.09 2.22 2ct3A1 GLU 21 HB3 0.03 0.01 0.13 -0.04 1.99 2.13 2ct3A1 GLU 21 HG2 0.03 -0.16 0.10 -0.04 2.34 2.27 2ct3A1 GLU 21 HG3 0.04 0.07 -0.11 -0.04 2.34 2.31 2ct3A1 ASP 22 H 0.05 -0.06 -0.47 -0.55 8.40 7.37 2ct3A1 ASP 22 HA 0.08 0.09 0.39 -0.75 4.63 4.44 2ct3A1 ASP 22 HB2 0.04 -0.04 0.06 -0.04 2.71 2.73 2ct3A1 ASP 22 HB3 0.04 -0.01 -0.02 -0.04 2.70 2.67 2ct3A1 GLU 23 H 0.09 0.25 -0.15 -0.55 8.60 8.24 2ct3A1 GLU 23 HA 0.18 0.13 0.70 -0.75 4.29 4.54 2ct3A1 GLU 23 HB2 0.20 -0.09 0.07 -0.04 2.09 2.23 2ct3A1 GLU 23 HB3 0.39 0.06 0.09 -0.04 1.99 2.48 2ct3A1 GLU 23 HG2 0.16 0.04 0.01 -0.04 2.34 2.51 2ct3A1 GLU 23 HG3 0.12 -0.06 0.05 -0.04 2.34 2.40 2ct3A1 LEU 24 H 0.25 0.28 0.01 -0.55 8.37 8.36 2ct3A1 LEU 24 HA 0.08 0.17 0.67 -0.75 4.35 4.52 2ct3A1 LEU 24 HB2 0.15 -0.01 -0.23 -0.04 1.64 1.50 2ct3A1 LEU 24 HB3 0.08 -0.05 -0.19 -0.04 1.64 1.44 2ct3A1 LEU 24 HG -0.09 0.15 -0.16 -0.04 1.64 1.49 2ct3A1 LEU 24 HD13 0.04 0.06 -0.29 -0.04 0.93 0.70 2ct3A1 LEU 24 HD23 -0.07 -0.01 -0.22 -0.04 0.89 0.55 2ct3A1 GLU 25 H 0.04 0.13 0.09 -0.55 8.60 8.32 2ct3A1 GLU 25 HA 0.14 0.08 0.42 -0.75 4.29 4.18 2ct3A1 GLU 25 HB2 0.03 0.04 0.10 -0.04 2.09 2.23 2ct3A1 GLU 25 HB3 0.01 -0.08 0.02 -0.04 1.99 1.89 2ct3A1 GLU 25 HG2 0.02 0.04 0.09 -0.04 2.34 2.45 2ct3A1 GLU 25 HG3 0.01 0.08 0.14 -0.04 2.34 2.53 2ct3A1 LEU 26 H 0.08 0.30 0.28 -0.55 8.37 8.48 2ct3A1 LEU 26 HA -0.07 0.13 0.81 -0.75 4.35 4.46 2ct3A1 LEU 26 HB2 0.04 -0.03 0.03 -0.04 1.64 1.64 2ct3A1 LEU 26 HB3 -0.05 0.04 -0.01 -0.04 1.64 1.59 2ct3A1 LEU 26 HG -0.29 0.12 -0.63 -0.04 1.64 0.80 2ct3A1 LEU 26 HD13 -0.30 -0.02 -0.19 -0.04 0.93 0.38 2ct3A1 LEU 26 HD23 -0.46 -0.02 -0.15 -0.04 0.89 0.22 2ct3A1 ARG 27 H -0.02 0.19 0.11 -0.55 8.46 8.18 2ct3A1 ARG 27 HA 0.04 0.10 0.90 -0.75 4.34 4.63 2ct3A1 ARG 27 HB2 0.01 0.02 -0.15 -0.04 1.90 1.74 2ct3A1 ARG 27 HB3 -0.00 -0.03 -0.07 -0.04 1.80 1.66 2ct3A1 ARG 27 HG2 0.01 0.16 -0.33 -0.04 1.67 1.46 2ct3A1 ARG 27 HG3 0.02 -0.08 0.02 -0.04 1.67 1.59 2ct3A1 ARG 27 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 2ct3A1 ARG 27 HD3 0.00 0.02 -0.09 -0.04 3.22 3.11 2ct3A1 GLU 28 H 0.05 0.07 0.00 -0.55 8.60 8.18 2ct3A1 GLU 28 HA -0.00 0.24 0.08 -0.75 4.29 3.85 2ct3A1 GLU 28 HB2 0.07 -0.16 0.16 -0.04 2.09 2.12 2ct3A1 GLU 28 HB3 0.03 -0.02 0.16 -0.04 1.99 2.12 2ct3A1 GLU 28 HG2 -0.02 0.04 -0.17 -0.04 2.34 2.16 2ct3A1 GLU 28 HG3 0.03 0.25 0.14 -0.04 2.34 2.72 2ct3A1 GLY 29 H -0.05 0.72 0.34 -0.55 8.43 8.90 2ct3A1 GLY 29 HA2 -0.04 -0.02 0.27 -0.51 4.01 3.71 2ct3A1 GLY 29 HA3 -0.02 0.12 0.72 -0.51 4.01 4.32 2ct3A1 ASP 30 H -0.03 0.20 0.28 -0.55 8.40 8.30 2ct3A1 ASP 30 HA -0.02 0.21 0.95 -0.75 4.63 5.01 2ct3A1 ASP 30 HB2 -0.02 0.15 0.04 -0.04 2.71 2.83 2ct3A1 ASP 30 HB3 -0.05 -0.13 0.07 -0.04 2.70 2.55 2ct3A1 ARG 31 H -0.02 0.16 0.18 -0.55 8.46 8.22 2ct3A1 ARG 31 HA -0.01 0.31 0.79 -0.75 4.34 4.69 2ct3A1 ARG 31 HB2 -0.01 -0.04 0.19 -0.04 1.90 2.00 2ct3A1 ARG 31 HB3 0.00 0.03 0.01 -0.04 1.80 1.81 2ct3A1 ARG 31 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 2ct3A1 ARG 31 HG3 -0.01 0.01 0.04 -0.04 1.67 1.68 2ct3A1 ARG 31 HD2 -0.01 0.28 0.18 -0.04 3.22 3.63 2ct3A1 ARG 31 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2ct3A1 VAL 32 H 0.04 0.67 0.23 -0.55 8.24 8.63 2ct3A1 VAL 32 HA -0.05 0.17 0.93 -0.75 4.13 4.43 2ct3A1 VAL 32 HB 0.07 -0.08 -0.14 -0.04 2.12 1.93 2ct3A1 VAL 32 HG13 -0.17 0.01 -0.23 -0.04 0.97 0.53 2ct3A1 VAL 32 HG23 -0.14 -0.00 -0.40 -0.04 0.95 0.36 2ct3A1 ASP 33 H 0.03 0.71 0.17 -0.55 8.40 8.76 2ct3A1 ASP 33 HA 0.08 0.30 0.87 -0.75 4.63 5.12 2ct3A1 ASP 33 HB2 0.06 0.01 0.20 -0.04 2.71 2.94 2ct3A1 ASP 33 HB3 0.06 0.01 -0.02 -0.04 2.70 2.71 2ct3A1 VAL 34 H 0.03 0.50 0.02 -0.55 8.24 8.23 2ct3A1 VAL 34 HA -0.05 -0.07 0.31 -0.75 4.13 3.56 2ct3A1 VAL 34 HB -0.43 0.10 0.03 -0.04 2.12 1.79 2ct3A1 VAL 34 HG13 -0.37 0.00 -0.30 -0.04 0.97 0.26 2ct3A1 VAL 34 HG23 -0.88 -0.03 -0.16 -0.04 0.95 -0.16 2ct3A1 MET 35 H -0.04 0.36 0.27 -0.55 8.47 8.52 2ct3A1 MET 35 HA 0.04 0.18 1.04 -0.75 4.52 5.03 2ct3A1 MET 35 HB2 0.13 0.10 0.27 -0.04 2.15 2.61 2ct3A1 MET 35 HB3 0.11 -0.01 0.08 -0.04 2.03 2.16 2ct3A1 MET 35 HG2 0.10 -0.00 -0.03 -0.04 2.63 2.65 2ct3A1 MET 35 HG3 0.29 -0.03 0.02 -0.04 2.56 2.79 2ct3A1 MET 35 HE3 0.14 -0.02 -0.11 -0.04 2.10 2.07 2ct3A1 GLN 36 H 0.00 0.55 0.45 -0.55 8.47 8.93 2ct3A1 GLN 36 HA 0.03 0.24 0.97 -0.75 4.36 4.85 2ct3A1 GLN 36 HB2 0.06 0.06 -0.03 -0.04 2.15 2.19 2ct3A1 GLN 36 HB3 0.05 -0.04 0.08 -0.04 2.02 2.06 2ct3A1 GLN 36 HG2 0.04 -0.03 -0.27 -0.04 2.40 2.10 2ct3A1 GLN 36 HG3 0.04 -0.02 0.11 -0.04 2.39 2.48 2ct3A1 GLN 36 HE21 0.03 0.03 0.02 -0.04 6.97 7.02 2ct3A1 GLN 36 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.65 2ct3A1 GLN 37 H 0.06 0.22 0.14 -0.55 8.47 8.35 2ct3A1 GLN 37 HA 0.29 0.14 1.07 -0.75 4.36 5.11 2ct3A1 GLN 37 HB2 0.13 -0.01 0.08 -0.04 2.15 2.30 2ct3A1 GLN 37 HB3 0.33 0.14 0.03 -0.04 2.02 2.48 2ct3A1 GLN 37 HG2 0.05 -0.01 -0.24 -0.04 2.40 2.16 2ct3A1 GLN 37 HG3 0.06 -0.03 -0.09 -0.04 2.39 2.29 2ct3A1 GLN 37 HE21 -0.00 -0.00 -0.10 -0.04 6.97 6.82 2ct3A1 GLN 37 HE22 0.05 0.01 -0.05 -0.04 7.69 7.67 2ct3A1 CYS 38 H 0.04 0.66 0.13 -0.55 8.50 8.78 2ct3A1 CYS 38 HA 0.01 0.07 0.47 -0.75 4.58 4.37 2ct3A1 CYS 38 HB2 0.04 0.10 -0.06 -0.04 2.97 3.01 2ct3A1 CYS 38 HB3 -0.00 -0.17 -0.05 -0.04 2.97 2.71 2ct3A1 ASP 39 H -0.00 0.12 0.14 -0.55 8.40 8.11 2ct3A1 ASP 39 HA 0.01 0.15 0.34 -0.75 4.63 4.38 2ct3A1 ASP 39 HB2 0.00 0.07 0.01 -0.04 2.71 2.75 2ct3A1 ASP 39 HB3 0.00 0.06 0.13 -0.04 2.70 2.85 2ct3A1 ASP 40 H -0.01 0.03 -0.05 -0.55 8.40 7.82 2ct3A1 ASP 40 HA 0.02 0.09 0.34 -0.75 4.63 4.32 2ct3A1 ASP 40 HB2 0.00 -0.12 0.07 -0.04 2.71 2.63 2ct3A1 ASP 40 HB3 0.09 0.03 -0.04 -0.04 2.70 2.74 2ct3A1 GLY 41 H 0.01 -0.07 -0.60 -0.55 8.43 7.23 2ct3A1 GLY 41 HA2 -0.11 0.16 0.28 -0.51 4.01 3.83 2ct3A1 GLY 41 HA3 -0.10 0.11 0.68 -0.51 4.01 4.19 2ct3A1 TRP 42 H 0.21 -0.05 -0.00 -0.55 7.97 7.58 2ct3A1 TRP 42 HA -0.47 -0.23 0.51 -0.75 4.62 3.68 2ct3A1 TRP 42 HB2 -0.20 -0.08 0.07 -0.04 3.23 2.97 2ct3A1 TRP 42 HB3 -0.27 0.13 0.06 -0.04 3.23 3.10 2ct3A1 TRP 42 HD1 -0.14 -0.02 -0.04 -0.04 7.22 6.98 2ct3A1 TRP 42 HE1 -0.06 0.06 -0.03 -0.04 10.20 10.13 2ct3A1 TRP 42 HE3 -0.24 0.09 -0.29 -0.04 7.59 7.11 2ct3A1 TRP 42 HZ2 -0.03 0.04 -0.03 -0.04 7.44 7.39 2ct3A1 TRP 42 HZ3 -0.14 0.17 -0.32 -0.04 7.13 6.79 2ct3A1 TRP 42 HH2 -0.05 0.04 -0.03 -0.04 7.19 7.10 2ct3A1 PHE 43 H -0.32 0.46 0.42 -0.55 8.34 8.35 2ct3A1 PHE 43 HA -0.20 0.21 1.11 -0.75 4.62 4.98 2ct3A1 PHE 43 HB2 -0.59 -0.05 0.05 -0.04 3.15 2.52 2ct3A1 PHE 43 HB3 -0.44 -0.01 0.03 -0.04 3.06 2.60 2ct3A1 PHE 43 HD2 -0.15 -0.06 0.08 -0.04 7.28 7.10 2ct3A1 PHE 43 HE2 0.01 0.05 -0.02 -0.04 7.38 7.38 2ct3A1 PHE 43 HZ 0.05 0.00 -0.01 -0.04 7.32 7.32 2ct3A1 VAL 44 H -0.08 0.76 0.35 -0.55 8.24 8.72 2ct3A1 VAL 44 HA -0.42 0.24 1.19 -0.75 4.13 4.38 2ct3A1 VAL 44 HB -0.04 -0.08 0.20 -0.04 2.12 2.16 2ct3A1 VAL 44 HG13 -0.21 0.06 -0.08 -0.04 0.97 0.70 2ct3A1 VAL 44 HG23 -0.06 -0.02 -0.33 -0.04 0.95 0.49 2ct3A1 GLY 45 H -0.19 0.31 0.19 -0.55 8.43 8.20 2ct3A1 GLY 45 HA2 -0.00 0.12 0.76 -0.51 4.01 4.37 2ct3A1 GLY 45 HA3 0.06 0.11 0.42 -0.51 4.01 4.09 2ct3A1 VAL 46 H 0.09 0.66 0.28 -0.55 8.24 8.72 2ct3A1 VAL 46 HA 0.07 0.31 1.15 -0.75 4.13 4.89 2ct3A1 VAL 46 HB 0.12 -0.03 0.06 -0.04 2.12 2.23 2ct3A1 VAL 46 HG13 0.08 0.04 -0.13 -0.04 0.97 0.91 2ct3A1 VAL 46 HG23 0.32 0.01 -0.18 -0.04 0.95 1.05 2ct3A1 SER 47 H 0.02 0.54 0.25 -0.55 8.46 8.72 2ct3A1 SER 47 HA -0.09 0.15 0.66 -0.75 4.49 4.46 2ct3A1 SER 47 HB2 -0.09 0.17 0.09 -0.04 3.95 4.08 2ct3A1 SER 47 HB3 -0.02 -0.22 0.16 -0.04 3.93 3.81 2ct3A1 ARG 48 H -0.04 0.25 0.27 -0.55 8.46 8.38 2ct3A1 ARG 48 HA 0.00 0.25 0.87 -0.75 4.34 4.71 2ct3A1 ARG 48 HB2 -0.02 0.11 0.20 -0.04 1.90 2.15 2ct3A1 ARG 48 HB3 -0.00 0.00 0.19 -0.04 1.80 1.95 2ct3A1 ARG 48 HG2 -0.00 -0.01 -0.37 -0.04 1.67 1.25 2ct3A1 ARG 48 HG3 0.00 -0.07 -0.15 -0.04 1.67 1.42 2ct3A1 ARG 48 HD2 0.01 -0.00 0.03 -0.04 3.22 3.21 2ct3A1 ARG 48 HD3 0.02 0.10 -0.16 -0.04 3.22 3.13 2ct3A1 ARG 49 H -0.02 -0.13 0.03 -0.55 8.46 7.79 2ct3A1 ARG 49 HA -0.00 0.31 0.95 -0.75 4.34 4.84 2ct3A1 ARG 49 HB2 -0.01 0.02 0.00 -0.04 1.90 1.87 2ct3A1 ARG 49 HB3 -0.01 -0.08 0.09 -0.04 1.80 1.76 2ct3A1 ARG 49 HG2 -0.00 0.01 -0.19 -0.04 1.67 1.44 2ct3A1 ARG 49 HG3 -0.00 0.06 0.04 -0.04 1.67 1.72 2ct3A1 ARG 49 HD2 -0.01 -0.05 -0.07 -0.04 3.22 3.06 2ct3A1 ARG 49 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.14 2ct3A1 THR 50 H -0.00 -0.09 0.10 -0.55 8.28 7.73 2ct3A1 THR 50 HA 0.01 0.31 0.82 -0.75 4.39 4.77 2ct3A1 THR 50 HB 0.02 0.08 0.10 -0.04 4.32 4.48 2ct3A1 THR 50 HG23 0.01 0.00 -0.09 -0.04 1.22 1.10 2ct3A1 GLN 51 H 0.01 -0.12 -0.28 -0.55 8.47 7.54 2ct3A1 GLN 51 HA 0.03 0.26 0.26 -0.75 4.36 4.15 2ct3A1 GLN 51 HB2 0.03 0.17 -0.10 -0.04 2.15 2.20 2ct3A1 GLN 51 HB3 0.03 0.00 0.13 -0.04 2.02 2.15 2ct3A1 GLN 51 HG2 0.02 0.04 -0.12 -0.04 2.40 2.31 2ct3A1 GLN 51 HG3 0.02 -0.05 -0.49 -0.04 2.39 1.82 2ct3A1 GLN 51 HE21 0.01 0.01 -0.06 -0.04 6.97 6.90 2ct3A1 GLN 51 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.60 2ct3A1 LYS 52 H 0.04 -0.19 -0.32 -0.55 8.42 7.40 2ct3A1 LYS 52 HA 0.09 0.25 0.79 -0.75 4.32 4.69 2ct3A1 LYS 52 HB2 0.05 -0.15 -0.01 -0.04 1.87 1.71 2ct3A1 LYS 52 HB3 0.08 0.12 0.03 -0.04 1.79 1.98 2ct3A1 LYS 52 HG2 0.05 0.10 -0.05 -0.04 1.46 1.52 2ct3A1 LYS 52 HG3 0.04 -0.03 -0.11 -0.04 1.46 1.32 2ct3A1 LYS 52 HD2 0.05 -0.00 0.01 -0.04 1.69 1.70 2ct3A1 LYS 52 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 2ct3A1 LYS 52 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 2ct3A1 LYS 52 HE3 0.03 0.06 0.01 -0.04 2.99 3.05 2ct3A1 PHE 53 H 0.21 0.21 0.18 -0.55 8.34 8.39 2ct3A1 PHE 53 HA 0.09 0.25 1.12 -0.75 4.62 5.32 2ct3A1 PHE 53 HB2 0.04 0.01 -0.06 -0.04 3.15 3.10 2ct3A1 PHE 53 HB3 0.04 -0.03 0.11 -0.04 3.06 3.14 2ct3A1 PHE 53 HD2 0.05 -0.02 -0.26 -0.04 7.28 7.00 2ct3A1 PHE 53 HE2 0.03 -0.04 -0.10 -0.04 7.38 7.22 2ct3A1 PHE 53 HZ 0.02 -0.05 -0.08 -0.04 7.32 7.17 2ct3A1 GLY 54 H -0.54 0.53 0.32 -0.55 8.43 8.19 2ct3A1 GLY 54 HA2 -0.04 0.04 0.47 -0.51 4.01 3.97 2ct3A1 GLY 54 HA3 0.03 0.23 0.42 -0.51 4.01 4.18 2ct3A1 THR 55 H 0.06 0.48 0.31 -0.55 8.28 8.59 2ct3A1 THR 55 HA -0.21 0.24 1.18 -0.75 4.39 4.85 2ct3A1 THR 55 HB -0.05 0.02 -0.03 -0.04 4.32 4.21 2ct3A1 THR 55 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.14 2ct3A1 PHE 56 H -0.55 0.62 0.37 -0.55 8.34 8.22 2ct3A1 PHE 56 HA -0.11 0.17 0.80 -0.75 4.62 4.72 2ct3A1 PHE 56 HB2 -0.49 0.03 -0.07 -0.04 3.15 2.58 2ct3A1 PHE 56 HB3 -0.22 0.19 -0.06 -0.04 3.06 2.93 2ct3A1 PHE 56 HD2 -0.13 -0.03 -0.42 -0.04 7.28 6.67 2ct3A1 PHE 56 HE2 -0.12 0.02 -0.26 -0.04 7.38 6.99 2ct3A1 PHE 56 HZ -0.13 -0.03 -0.34 -0.04 7.32 6.78 2ct3A1 PRO 57 HA -2.83 0.02 0.51 -0.51 4.44 1.63 2ct3A1 PRO 57 HB2 -0.51 -0.02 0.07 -0.04 2.28 1.78 2ct3A1 PRO 57 HB3 -1.36 0.08 0.10 -0.04 2.02 0.79 2ct3A1 PRO 57 HG2 -1.22 0.02 0.11 -0.04 2.03 0.90 2ct3A1 PRO 57 HG3 -1.13 0.09 0.07 -0.04 2.03 1.02 2ct3A1 PRO 57 HD2 -1.26 0.16 0.17 -0.04 3.68 2.71 2ct3A1 PRO 57 HD3 -1.20 0.16 0.16 -0.04 3.65 2.72 2ct3A1 GLY 58 H -0.88 0.14 0.29 -0.55 8.43 7.44 2ct3A1 GLY 58 HA2 0.16 0.02 0.31 -0.51 4.01 3.99 2ct3A1 GLY 58 HA3 -0.60 0.23 0.30 -0.51 4.01 3.43 2ct3A1 ASN 59 H -0.29 -0.08 -0.74 -0.55 8.53 6.87 2ct3A1 ASN 59 HA 0.01 0.15 0.36 -0.75 4.76 4.53 2ct3A1 ASN 59 HB2 0.04 -0.05 -0.05 -0.04 2.88 2.77 2ct3A1 ASN 59 HB3 -0.02 0.05 0.05 -0.04 2.79 2.82 2ct3A1 ASN 59 HD21 -0.25 -0.11 -0.05 -0.04 7.03 6.58 2ct3A1 ASN 59 HD22 -0.09 0.05 -0.07 -0.04 7.74 7.59 2ct3A1 TYR 60 H 0.18 0.49 -0.41 -0.55 8.29 8.01 2ct3A1 TYR 60 HA 0.29 0.15 0.75 -0.75 4.56 4.99 2ct3A1 TYR 60 HB2 -0.08 0.10 0.03 -0.04 3.06 3.07 2ct3A1 TYR 60 HB3 0.08 0.02 -0.06 -0.04 2.98 2.98 2ct3A1 TYR 60 HD2 0.03 -0.01 -0.28 -0.04 7.15 6.84 2ct3A1 TYR 60 HE2 0.06 0.03 -0.05 -0.04 6.85 6.85 2ct3A1 VAL 61 H 0.18 0.11 -0.09 -0.55 8.24 7.89 2ct3A1 VAL 61 HA 0.07 0.11 1.11 -0.75 4.13 4.66 2ct3A1 VAL 61 HB 0.22 -0.09 -0.05 -0.04 2.12 2.17 2ct3A1 VAL 61 HG13 0.06 -0.03 -0.25 -0.04 0.97 0.72 2ct3A1 VAL 61 HG23 0.34 0.05 -0.11 -0.04 0.95 1.18 2ct3A1 ALA 62 H 0.16 0.31 0.37 -0.55 8.40 8.69 2ct3A1 ALA 62 HA 0.18 0.21 0.72 -0.75 4.34 4.70 2ct3A1 ALA 62 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.28 2ct3A1 PRO 63 HA -1.62 0.11 0.59 -0.51 4.44 3.02 2ct3A1 PRO 63 HB2 -0.32 0.02 0.12 -0.04 2.28 2.06 2ct3A1 PRO 63 HB3 -0.57 0.04 0.12 -0.04 2.02 1.57 2ct3A1 PRO 63 HG2 -0.11 0.04 0.16 -0.04 2.03 2.07 2ct3A1 PRO 63 HG3 -0.04 0.06 0.10 -0.04 2.03 2.11 2ct3A1 PRO 63 HD2 -0.01 0.13 0.21 -0.04 3.68 3.98 2ct3A1 PRO 63 HD3 0.15 0.15 0.16 -0.04 3.65 4.08 2ct3A1 VAL 64 H -0.41 0.25 0.35 -0.55 8.24 7.89 2ct3A1 VAL 64 HA -0.13 0.12 0.44 -0.75 4.13 3.80 2ct3A1 VAL 64 HB -0.09 -0.01 -0.05 -0.04 2.12 1.93 2ct3A1 VAL 64 HG13 -0.11 -0.03 -0.22 -0.04 0.97 0.57 2ct3A1 VAL 64 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.72 2ct3A1 SER 65 H -0.25 0.17 -0.08 -0.55 8.46 7.75 2ct3A1 SER 65 HA -0.08 0.00 0.31 -0.75 4.49 3.97 2ct3A1 SER 65 HB2 -0.12 0.02 0.15 -0.04 3.95 3.96 2ct3A1 SER 65 HB3 -0.13 0.04 -0.02 -0.04 3.93 3.79 2ct3A1 GLY 66 H -0.13 0.06 -0.62 -0.55 8.43 7.20 2ct3A1 GLY 66 HA2 -0.06 0.02 0.21 -0.51 4.01 3.66 2ct3A1 GLY 66 HA3 -0.05 0.20 0.74 -0.51 4.01 4.38 2ct3A1 PRO 67 HA -0.02 0.04 0.45 -0.51 4.44 4.40 2ct3A1 PRO 67 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 2ct3A1 PRO 67 HB3 -0.02 0.00 0.11 -0.04 2.02 2.07 2ct3A1 PRO 67 HG2 -0.02 0.03 0.16 -0.04 2.03 2.16 2ct3A1 PRO 67 HG3 -0.02 0.01 0.11 -0.04 2.03 2.09 2ct3A1 PRO 67 HD2 -0.03 0.19 0.23 -0.04 3.68 4.02 2ct3A1 PRO 67 HD3 -0.03 0.09 0.17 -0.04 3.65 3.84 2ct3A1 SER 68 H -0.02 0.21 0.26 -0.55 8.46 8.36 2ct3A1 SER 68 HA -0.02 0.17 0.82 -0.75 4.49 4.71 2ct3A1 SER 68 HB2 -0.01 0.00 0.02 -0.04 3.95 3.92 2ct3A1 SER 68 HB3 -0.03 0.04 -0.13 -0.04 3.93 3.78 2ct3A1 SER 69 H -0.01 0.16 0.13 -0.55 8.46 8.20 2ct3A1 SER 69 HA -0.00 0.15 0.82 -0.75 4.49 4.70 2ct3A1 SER 69 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 2ct3A1 SER 69 HB3 -0.00 0.01 0.10 -0.04 3.93 3.99 2ct3A1 GLY 70 H 0.00 0.16 0.06 -0.55 8.43 8.11 2ct3A1 GLY 70 HA2 0.01 0.21 0.54 -0.51 4.01 4.26 2ct3A1 GLY 70 HA3 0.01 0.08 0.11 -0.51 4.01 3.70