============================================================================= 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 -1.839 -6.268 -0.316 -99.200 -91.000 TYR 14 0.840 10.484 -3.887 -4.415 -99.200 -91.000 TYR 16 0.840 5.880 5.850 -3.158 -99.200 -91.000 TRP 42 1.040 -0.492 3.534 -8.546 -99.200 -91.000 TRP6 42 1.020 0.589 5.080 -7.129 -99.200 -91.000 PHE 43 1.000 -2.974 -3.311 -4.791 -99.200 -91.000 PHE 53 1.000 -7.786 5.284 3.347 -99.200 -91.000 PHE 56 1.000 -0.576 1.719 -0.264 -99.200 -91.000 TYR 60 0.840 7.632 1.562 -5.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct3A16 GLY 1 HA2 0.01 -0.05 0.12 -0.51 4.01 3.58 2ct3A16 GLY 1 HA3 0.01 -0.06 0.19 -0.51 4.01 3.64 2ct3A16 SER 2 H 0.01 0.13 0.06 -0.55 8.46 8.12 2ct3A16 SER 2 HA 0.01 0.14 0.93 -0.75 4.49 4.81 2ct3A16 SER 2 HB2 0.01 0.02 0.04 -0.04 3.95 3.97 2ct3A16 SER 2 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.84 2ct3A16 SER 3 H 0.01 0.08 0.13 -0.55 8.46 8.13 2ct3A16 SER 3 HA 0.01 0.03 0.35 -0.75 4.49 4.12 2ct3A16 SER 3 HB2 0.00 -0.03 0.15 -0.04 3.95 4.03 2ct3A16 SER 3 HB3 0.00 -0.00 -0.03 -0.04 3.93 3.86 2ct3A16 GLY 4 H 0.01 0.09 0.13 -0.55 8.43 8.11 2ct3A16 GLY 4 HA2 0.01 -0.08 0.35 -0.51 4.01 3.78 2ct3A16 GLY 4 HA3 0.01 0.22 0.69 -0.51 4.01 4.42 2ct3A16 SER 5 H 0.01 0.09 0.15 -0.55 8.46 8.15 2ct3A16 SER 5 HA 0.01 0.10 0.64 -0.75 4.49 4.48 2ct3A16 SER 5 HB2 0.01 -0.05 0.16 -0.04 3.95 4.02 2ct3A16 SER 5 HB3 0.01 0.11 -0.03 -0.04 3.93 3.97 2ct3A16 SER 6 H 0.02 0.20 0.21 -0.55 8.46 8.34 2ct3A16 SER 6 HA 0.03 0.11 0.93 -0.75 4.49 4.80 2ct3A16 SER 6 HB2 0.03 0.07 -0.14 -0.04 3.95 3.87 2ct3A16 SER 6 HB3 0.04 -0.00 0.04 -0.04 3.93 3.97 2ct3A16 GLY 7 H 0.03 0.06 0.10 -0.55 8.43 8.08 2ct3A16 GLY 7 HA2 0.03 0.01 0.49 -0.51 4.01 4.02 2ct3A16 GLY 7 HA3 0.03 0.07 0.28 -0.51 4.01 3.88 2ct3A16 THR 8 H 0.03 0.46 0.26 -0.55 8.28 8.49 2ct3A16 THR 8 HA 0.04 0.14 0.65 -0.75 4.39 4.47 2ct3A16 THR 8 HB 0.20 -0.08 0.08 -0.04 4.32 4.48 2ct3A16 THR 8 HG23 -0.00 0.04 -0.04 -0.04 1.22 1.17 2ct3A16 PRO 9 HA 0.06 0.15 0.56 -0.51 4.44 4.70 2ct3A16 PRO 9 HB2 -0.04 0.00 0.01 -0.04 2.28 2.20 2ct3A16 PRO 9 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 2ct3A16 PRO 9 HG2 -0.08 -0.13 0.16 -0.04 2.03 1.94 2ct3A16 PRO 9 HG3 -0.03 0.09 0.10 -0.04 2.03 2.14 2ct3A16 PRO 9 HD2 -0.02 0.02 0.27 -0.04 3.68 3.91 2ct3A16 PRO 9 HD3 0.00 0.26 0.25 -0.04 3.65 4.12 2ct3A16 TYR 10 H 0.11 0.47 0.48 -0.55 8.29 8.80 2ct3A16 TYR 10 HA -0.06 0.02 1.02 -0.75 4.56 4.79 2ct3A16 TYR 10 HB2 -0.04 0.11 -0.03 -0.04 3.06 3.06 2ct3A16 TYR 10 HB3 -0.04 -0.11 0.02 -0.04 2.98 2.81 2ct3A16 TYR 10 HD2 -0.07 0.06 -0.53 -0.04 7.15 6.57 2ct3A16 TYR 10 HE2 -0.20 0.02 -0.16 -0.04 6.85 6.47 2ct3A16 ARG 11 H 0.09 0.41 0.32 -0.55 8.46 8.72 2ct3A16 ARG 11 HA -0.01 0.20 0.88 -0.75 4.34 4.66 2ct3A16 ARG 11 HB2 -0.04 0.06 -0.10 -0.04 1.90 1.78 2ct3A16 ARG 11 HB3 -0.05 -0.01 0.02 -0.04 1.80 1.72 2ct3A16 ARG 11 HG2 -0.06 -0.05 -0.39 -0.04 1.67 1.14 2ct3A16 ARG 11 HG3 -0.04 0.08 -0.24 -0.04 1.67 1.43 2ct3A16 ARG 11 HD2 -0.04 0.11 -0.03 -0.04 3.22 3.22 2ct3A16 ARG 11 HD3 -0.05 -0.04 -0.07 -0.04 3.22 3.03 2ct3A16 ALA 12 H -0.04 0.83 0.16 -0.55 8.40 8.81 2ct3A16 ALA 12 HA -0.03 0.02 0.42 -0.75 4.34 3.99 2ct3A16 ALA 12 HB3 -0.04 0.06 -0.12 -0.04 1.41 1.27 2ct3A16 MET 13 H -0.17 0.61 0.54 -0.55 8.47 8.90 2ct3A16 MET 13 HA -0.29 0.03 0.48 -0.75 4.52 3.98 2ct3A16 MET 13 HB2 -1.09 0.15 0.06 -0.04 2.15 1.24 2ct3A16 MET 13 HB3 -1.00 -0.07 0.04 -0.04 2.03 0.97 2ct3A16 MET 13 HG2 -0.20 -0.03 -0.06 -0.04 2.63 2.30 2ct3A16 MET 13 HG3 -0.18 0.01 -0.20 -0.04 2.56 2.15 2ct3A16 MET 13 HE3 -0.01 0.01 -0.15 -0.04 2.10 1.91 2ct3A16 TYR 14 H -0.11 0.31 -0.07 -0.55 8.29 7.87 2ct3A16 TYR 14 HA 0.06 0.08 0.74 -0.75 4.56 4.69 2ct3A16 TYR 14 HB2 0.13 0.00 -0.01 -0.04 3.06 3.14 2ct3A16 TYR 14 HB3 0.05 -0.00 0.06 -0.04 2.98 3.05 2ct3A16 TYR 14 HD2 -0.19 0.00 0.03 -0.04 7.15 6.94 2ct3A16 TYR 14 HE2 -0.10 0.10 0.02 -0.04 6.85 6.82 2ct3A16 GLN 15 H 0.17 0.12 0.10 -0.55 8.47 8.31 2ct3A16 GLN 15 HA 0.10 -0.02 0.16 -0.75 4.36 3.85 2ct3A16 GLN 15 HB2 0.07 -0.16 0.22 -0.04 2.15 2.23 2ct3A16 GLN 15 HB3 0.09 0.03 0.10 -0.04 2.02 2.19 2ct3A16 GLN 15 HG2 0.04 0.32 0.31 -0.04 2.40 3.04 2ct3A16 GLN 15 HG3 0.03 -0.04 0.07 -0.04 2.39 2.41 2ct3A16 GLN 15 HE21 0.04 -0.03 -0.08 -0.04 6.97 6.86 2ct3A16 GLN 15 HE22 -0.00 -0.02 -0.19 -0.04 7.69 7.43 2ct3A16 TYR 16 H 0.10 0.56 0.28 -0.55 8.29 8.69 2ct3A16 TYR 16 HA -0.12 0.17 0.95 -0.75 4.56 4.81 2ct3A16 TYR 16 HB2 -0.34 0.10 -0.04 -0.04 3.06 2.73 2ct3A16 TYR 16 HB3 -0.17 -0.14 0.16 -0.04 2.98 2.79 2ct3A16 TYR 16 HD2 -0.78 0.04 -0.10 -0.04 7.15 6.27 2ct3A16 TYR 16 HE2 -0.13 -0.04 -0.07 -0.04 6.85 6.58 2ct3A16 ARG 17 H -0.67 0.18 0.05 -0.55 8.46 7.46 2ct3A16 ARG 17 HA -0.14 0.23 0.95 -0.75 4.34 4.62 2ct3A16 ARG 17 HB2 -0.20 -0.03 0.13 -0.04 1.90 1.76 2ct3A16 ARG 17 HB3 -0.13 0.04 0.04 -0.04 1.80 1.70 2ct3A16 ARG 17 HG2 -0.06 0.07 -0.05 -0.04 1.67 1.59 2ct3A16 ARG 17 HG3 -0.07 -0.03 -0.18 -0.04 1.67 1.35 2ct3A16 ARG 17 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.11 2ct3A16 ARG 17 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.11 2ct3A16 PRO 18 HA 0.03 -0.02 0.40 -0.51 4.44 4.34 2ct3A16 PRO 18 HB2 0.13 0.15 -0.21 -0.04 2.28 2.31 2ct3A16 PRO 18 HB3 0.35 0.01 -0.24 -0.04 2.02 2.10 2ct3A16 PRO 18 HG2 0.05 0.04 -0.04 -0.04 2.03 2.04 2ct3A16 PRO 18 HG3 0.13 -0.02 -0.30 -0.04 2.03 1.80 2ct3A16 PRO 18 HD2 -0.02 0.13 0.22 -0.04 3.68 3.98 2ct3A16 PRO 18 HD3 0.15 0.11 -0.24 -0.04 3.65 3.62 2ct3A16 GLN 19 H 0.05 0.07 0.20 -0.55 8.47 8.24 2ct3A16 GLN 19 HA 0.00 0.23 0.75 -0.75 4.36 4.58 2ct3A16 GLN 19 HB2 -0.01 0.06 0.06 -0.04 2.15 2.22 2ct3A16 GLN 19 HB3 0.02 -0.04 0.13 -0.04 2.02 2.09 2ct3A16 GLN 19 HG2 0.02 -0.04 -0.22 -0.04 2.40 2.12 2ct3A16 GLN 19 HG3 0.01 0.01 0.05 -0.04 2.39 2.42 2ct3A16 GLN 19 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2ct3A16 GLN 19 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 2ct3A16 ASN 20 H 0.07 0.02 0.06 -0.55 8.53 8.13 2ct3A16 ASN 20 HA 0.04 0.24 0.96 -0.75 4.76 5.24 2ct3A16 ASN 20 HB2 0.06 -0.08 0.08 -0.04 2.88 2.90 2ct3A16 ASN 20 HB3 0.03 0.01 0.09 -0.04 2.79 2.88 2ct3A16 ASN 20 HD21 0.05 -0.02 0.03 -0.04 7.03 7.04 2ct3A16 ASN 20 HD22 0.03 0.06 -0.02 -0.04 7.74 7.77 2ct3A16 GLU 21 H 0.04 0.18 0.12 -0.55 8.60 8.39 2ct3A16 GLU 21 HA 0.06 0.12 0.30 -0.75 4.29 4.01 2ct3A16 GLU 21 HB2 0.04 -0.08 0.13 -0.04 2.09 2.14 2ct3A16 GLU 21 HB3 0.05 0.07 -0.02 -0.04 1.99 2.05 2ct3A16 GLU 21 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 2ct3A16 GLU 21 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 2ct3A16 ASP 22 H 0.05 -0.03 -0.30 -0.55 8.40 7.58 2ct3A16 ASP 22 HA 0.08 0.07 0.35 -0.75 4.63 4.38 2ct3A16 ASP 22 HB2 0.05 -0.08 0.04 -0.04 2.71 2.68 2ct3A16 ASP 22 HB3 0.05 -0.00 -0.02 -0.04 2.70 2.69 2ct3A16 GLU 23 H 0.11 0.16 -0.28 -0.55 8.60 8.04 2ct3A16 GLU 23 HA 0.20 0.11 0.69 -0.75 4.29 4.55 2ct3A16 GLU 23 HB2 0.22 -0.04 0.08 -0.04 2.09 2.32 2ct3A16 GLU 23 HB3 0.32 0.06 0.10 -0.04 1.99 2.43 2ct3A16 GLU 23 HG2 0.19 0.05 0.04 -0.04 2.34 2.59 2ct3A16 GLU 23 HG3 0.14 -0.10 0.08 -0.04 2.34 2.42 2ct3A16 LEU 24 H 0.25 0.22 -0.01 -0.55 8.37 8.29 2ct3A16 LEU 24 HA 0.08 0.17 0.67 -0.75 4.35 4.51 2ct3A16 LEU 24 HB2 0.17 -0.02 -0.20 -0.04 1.64 1.55 2ct3A16 LEU 24 HB3 0.05 -0.05 -0.18 -0.04 1.64 1.42 2ct3A16 LEU 24 HG -0.12 0.17 -0.14 -0.04 1.64 1.51 2ct3A16 LEU 24 HD13 0.03 0.06 -0.22 -0.04 0.93 0.76 2ct3A16 LEU 24 HD23 -0.12 -0.00 -0.22 -0.04 0.89 0.51 2ct3A16 GLU 25 H 0.03 0.11 0.11 -0.55 8.60 8.30 2ct3A16 GLU 25 HA 0.14 0.12 0.51 -0.75 4.29 4.31 2ct3A16 GLU 25 HB2 0.04 0.04 0.10 -0.04 2.09 2.24 2ct3A16 GLU 25 HB3 0.01 -0.10 0.04 -0.04 1.99 1.90 2ct3A16 GLU 25 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 2ct3A16 GLU 25 HG3 0.04 0.28 0.27 -0.04 2.34 2.88 2ct3A16 LEU 26 H 0.06 0.38 0.31 -0.55 8.37 8.57 2ct3A16 LEU 26 HA -0.10 0.12 0.80 -0.75 4.35 4.42 2ct3A16 LEU 26 HB2 -0.02 0.02 -0.03 -0.04 1.64 1.57 2ct3A16 LEU 26 HB3 -0.11 -0.01 -0.04 -0.04 1.64 1.44 2ct3A16 LEU 26 HG -0.30 0.09 -0.58 -0.04 1.64 0.81 2ct3A16 LEU 26 HD13 -0.33 0.00 -0.19 -0.04 0.93 0.37 2ct3A16 LEU 26 HD23 -0.59 0.01 -0.22 -0.04 0.89 0.05 2ct3A16 ARG 27 H -0.04 0.22 0.12 -0.55 8.46 8.21 2ct3A16 ARG 27 HA 0.03 0.10 0.92 -0.75 4.34 4.64 2ct3A16 ARG 27 HB2 -0.00 0.06 -0.10 -0.04 1.90 1.81 2ct3A16 ARG 27 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.73 2ct3A16 ARG 27 HG2 0.01 0.16 -0.31 -0.04 1.67 1.49 2ct3A16 ARG 27 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 2ct3A16 ARG 27 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.10 2ct3A16 ARG 27 HD3 -0.00 0.01 -0.10 -0.04 3.22 3.08 2ct3A16 GLU 28 H 0.04 0.08 0.07 -0.55 8.60 8.25 2ct3A16 GLU 28 HA -0.00 0.24 0.11 -0.75 4.29 3.89 2ct3A16 GLU 28 HB2 0.07 -0.18 0.11 -0.04 2.09 2.05 2ct3A16 GLU 28 HB3 0.03 -0.03 0.18 -0.04 1.99 2.12 2ct3A16 GLU 28 HG2 0.00 0.05 -0.26 -0.04 2.34 2.08 2ct3A16 GLU 28 HG3 0.02 0.26 -0.00 -0.04 2.34 2.58 2ct3A16 GLY 29 H -0.04 0.68 0.29 -0.55 8.43 8.82 2ct3A16 GLY 29 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.82 2ct3A16 GLY 29 HA3 -0.02 0.15 0.86 -0.51 4.01 4.49 2ct3A16 ASP 30 H -0.02 0.53 -0.20 -0.55 8.40 8.16 2ct3A16 ASP 30 HA -0.02 0.04 0.46 -0.75 4.63 4.35 2ct3A16 ASP 30 HB2 -0.04 0.03 0.24 -0.04 2.71 2.91 2ct3A16 ASP 30 HB3 -0.05 -0.01 0.04 -0.04 2.70 2.65 2ct3A16 ARG 31 H -0.03 0.09 0.25 -0.55 8.46 8.22 2ct3A16 ARG 31 HA -0.02 0.23 0.89 -0.75 4.34 4.68 2ct3A16 ARG 31 HB2 -0.02 -0.07 0.20 -0.04 1.90 1.98 2ct3A16 ARG 31 HB3 -0.01 0.01 0.07 -0.04 1.80 1.84 2ct3A16 ARG 31 HG2 -0.02 -0.03 0.07 -0.04 1.67 1.65 2ct3A16 ARG 31 HG3 -0.02 0.13 0.15 -0.04 1.67 1.89 2ct3A16 ARG 31 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 2ct3A16 ARG 31 HD3 -0.02 -0.02 -0.18 -0.04 3.22 2.95 2ct3A16 VAL 32 H 0.03 0.64 0.13 -0.55 8.24 8.49 2ct3A16 VAL 32 HA -0.08 0.15 0.92 -0.75 4.13 4.37 2ct3A16 VAL 32 HB 0.02 -0.07 -0.16 -0.04 2.12 1.87 2ct3A16 VAL 32 HG13 -0.35 0.00 -0.24 -0.04 0.97 0.34 2ct3A16 VAL 32 HG23 -0.16 -0.01 -0.48 -0.04 0.95 0.25 2ct3A16 ASP 33 H -0.03 0.69 0.21 -0.55 8.40 8.73 2ct3A16 ASP 33 HA 0.04 0.29 0.90 -0.75 4.63 5.11 2ct3A16 ASP 33 HB2 -0.00 -0.04 0.21 -0.04 2.71 2.84 2ct3A16 ASP 33 HB3 0.02 0.14 -0.00 -0.04 2.70 2.82 2ct3A16 VAL 34 H 0.01 0.60 0.09 -0.55 8.24 8.40 2ct3A16 VAL 34 HA -0.10 -0.02 0.46 -0.75 4.13 3.72 2ct3A16 VAL 34 HB -0.36 0.10 0.04 -0.04 2.12 1.85 2ct3A16 VAL 34 HG13 -0.34 -0.01 -0.26 -0.04 0.97 0.32 2ct3A16 VAL 34 HG23 -0.76 -0.01 -0.20 -0.04 0.95 -0.06 2ct3A16 MET 35 H -0.08 0.42 0.36 -0.55 8.47 8.62 2ct3A16 MET 35 HA 0.02 0.10 1.03 -0.75 4.52 4.91 2ct3A16 MET 35 HB2 0.12 0.05 0.20 -0.04 2.15 2.48 2ct3A16 MET 35 HB3 0.10 -0.02 0.09 -0.04 2.03 2.16 2ct3A16 MET 35 HG2 -0.03 -0.05 0.06 -0.04 2.63 2.57 2ct3A16 MET 35 HG3 0.20 0.01 0.02 -0.04 2.56 2.75 2ct3A16 MET 35 HE3 0.05 0.01 -0.12 -0.04 2.10 2.00 2ct3A16 GLN 36 H 0.00 0.56 0.44 -0.55 8.47 8.93 2ct3A16 GLN 36 HA 0.04 0.21 0.99 -0.75 4.36 4.84 2ct3A16 GLN 36 HB2 0.07 0.04 -0.03 -0.04 2.15 2.19 2ct3A16 GLN 36 HB3 0.07 -0.03 0.10 -0.04 2.02 2.12 2ct3A16 GLN 36 HG2 0.05 -0.03 -0.05 -0.04 2.40 2.32 2ct3A16 GLN 36 HG3 0.05 0.06 0.01 -0.04 2.39 2.46 2ct3A16 GLN 36 HE21 0.04 0.10 0.09 -0.04 6.97 7.16 2ct3A16 GLN 36 HE22 0.03 -0.00 0.06 -0.04 7.69 7.73 2ct3A16 GLN 37 H 0.07 0.23 0.19 -0.55 8.47 8.42 2ct3A16 GLN 37 HA 0.27 0.10 1.12 -0.75 4.36 5.09 2ct3A16 GLN 37 HB2 0.15 0.02 0.07 -0.04 2.15 2.35 2ct3A16 GLN 37 HB3 0.40 0.07 0.07 -0.04 2.02 2.52 2ct3A16 GLN 37 HG2 0.05 -0.02 -0.28 -0.04 2.40 2.11 2ct3A16 GLN 37 HG3 0.06 0.01 -0.09 -0.04 2.39 2.32 2ct3A16 GLN 37 HE21 -0.22 -0.03 -0.13 -0.04 6.97 6.56 2ct3A16 GLN 37 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.59 2ct3A16 CYS 38 H 0.03 0.57 0.36 -0.55 8.50 8.91 2ct3A16 CYS 38 HA 0.02 0.19 0.70 -0.75 4.58 4.73 2ct3A16 CYS 38 HB2 0.01 0.10 0.06 -0.04 2.97 3.10 2ct3A16 CYS 38 HB3 0.01 -0.32 0.18 -0.04 2.97 2.80 2ct3A16 ASP 39 H -0.00 0.18 0.18 -0.55 8.40 8.21 2ct3A16 ASP 39 HA 0.01 0.24 0.68 -0.75 4.63 4.81 2ct3A16 ASP 39 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 2ct3A16 ASP 39 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72 2ct3A16 ASP 40 H -0.00 -0.11 -0.22 -0.55 8.40 7.52 2ct3A16 ASP 40 HA 0.01 0.27 0.80 -0.75 4.63 4.95 2ct3A16 ASP 40 HB2 -0.02 -0.12 0.05 -0.04 2.71 2.58 2ct3A16 ASP 40 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 2ct3A16 GLY 41 H 0.00 -0.10 -0.05 -0.55 8.43 7.73 2ct3A16 GLY 41 HA2 -0.12 0.11 0.22 -0.51 4.01 3.70 2ct3A16 GLY 41 HA3 0.01 0.25 0.87 -0.51 4.01 4.63 2ct3A16 TRP 42 H 0.08 -0.15 0.15 -0.55 7.97 7.50 2ct3A16 TRP 42 HA -0.42 -0.09 1.09 -0.75 4.62 4.44 2ct3A16 TRP 42 HB2 -0.18 -0.08 0.04 -0.04 3.23 2.97 2ct3A16 TRP 42 HB3 -0.24 0.15 -0.00 -0.04 3.23 3.10 2ct3A16 TRP 42 HD1 -0.12 -0.07 -0.43 -0.04 7.22 6.56 2ct3A16 TRP 42 HE1 -0.02 0.07 -0.09 -0.04 10.20 10.11 2ct3A16 TRP 42 HE3 -0.17 0.05 -0.42 -0.04 7.59 7.01 2ct3A16 TRP 42 HZ2 0.03 0.04 -0.03 -0.04 7.44 7.44 2ct3A16 TRP 42 HZ3 -0.08 0.18 -0.18 -0.04 7.13 7.01 2ct3A16 TRP 42 HH2 0.03 0.03 -0.02 -0.04 7.19 7.19 2ct3A16 PHE 43 H -0.36 0.59 0.40 -0.55 8.34 8.42 2ct3A16 PHE 43 HA -0.20 0.16 1.14 -0.75 4.62 4.96 2ct3A16 PHE 43 HB2 -0.61 -0.00 0.02 -0.04 3.15 2.52 2ct3A16 PHE 43 HB3 -0.44 0.02 -0.01 -0.04 3.06 2.59 2ct3A16 PHE 43 HD2 -0.16 -0.01 0.03 -0.04 7.28 7.10 2ct3A16 PHE 43 HE2 0.01 0.09 -0.06 -0.04 7.38 7.38 2ct3A16 PHE 43 HZ 0.05 0.05 -0.08 -0.04 7.32 7.29 2ct3A16 VAL 44 H -0.07 0.72 0.38 -0.55 8.24 8.72 2ct3A16 VAL 44 HA -0.34 0.24 1.21 -0.75 4.13 4.49 2ct3A16 VAL 44 HB 0.02 -0.05 0.20 -0.04 2.12 2.25 2ct3A16 VAL 44 HG13 0.15 0.09 -0.02 -0.04 0.97 1.15 2ct3A16 VAL 44 HG23 -0.00 -0.03 -0.26 -0.04 0.95 0.62 2ct3A16 GLY 45 H -0.25 0.32 0.20 -0.55 8.43 8.15 2ct3A16 GLY 45 HA2 -0.43 0.06 0.71 -0.51 4.01 3.84 2ct3A16 GLY 45 HA3 -0.12 0.16 0.56 -0.51 4.01 4.10 2ct3A16 VAL 46 H -0.08 0.77 0.35 -0.55 8.24 8.72 2ct3A16 VAL 46 HA -0.11 0.30 1.08 -0.75 4.13 4.64 2ct3A16 VAL 46 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 2ct3A16 VAL 46 HG13 0.03 0.03 -0.12 -0.04 0.97 0.87 2ct3A16 VAL 46 HG23 0.09 0.02 -0.27 -0.04 0.95 0.75 2ct3A16 SER 47 H -0.04 0.41 0.23 -0.55 8.46 8.52 2ct3A16 SER 47 HA -0.13 0.16 0.67 -0.75 4.49 4.44 2ct3A16 SER 47 HB2 -0.11 0.16 0.13 -0.04 3.95 4.09 2ct3A16 SER 47 HB3 -0.04 -0.29 0.19 -0.04 3.93 3.75 2ct3A16 ARG 48 H -0.06 0.20 0.27 -0.55 8.46 8.33 2ct3A16 ARG 48 HA -0.01 0.27 0.88 -0.75 4.34 4.73 2ct3A16 ARG 48 HB2 -0.03 0.04 0.16 -0.04 1.90 2.03 2ct3A16 ARG 48 HB3 -0.01 0.02 0.17 -0.04 1.80 1.93 2ct3A16 ARG 48 HG2 -0.02 -0.06 -0.38 -0.04 1.67 1.16 2ct3A16 ARG 48 HG3 -0.02 -0.08 -0.22 -0.04 1.67 1.31 2ct3A16 ARG 48 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2ct3A16 ARG 48 HD3 -0.00 0.08 -0.08 -0.04 3.22 3.18 2ct3A16 ARG 49 H -0.03 -0.14 0.10 -0.55 8.46 7.83 2ct3A16 ARG 49 HA -0.01 0.30 0.92 -0.75 4.34 4.80 2ct3A16 ARG 49 HB2 -0.02 0.02 0.03 -0.04 1.90 1.89 2ct3A16 ARG 49 HB3 -0.02 -0.08 0.12 -0.04 1.80 1.77 2ct3A16 ARG 49 HG2 -0.01 0.03 -0.26 -0.04 1.67 1.39 2ct3A16 ARG 49 HG3 -0.01 0.06 0.03 -0.04 1.67 1.71 2ct3A16 ARG 49 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 2ct3A16 ARG 49 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.06 2ct3A16 THR 50 H -0.01 -0.13 0.11 -0.55 8.28 7.70 2ct3A16 THR 50 HA 0.01 0.30 0.82 -0.75 4.39 4.76 2ct3A16 THR 50 HB 0.02 0.08 0.06 -0.04 4.32 4.43 2ct3A16 THR 50 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 2ct3A16 GLN 51 H -0.00 -0.18 -0.19 -0.55 8.47 7.55 2ct3A16 GLN 51 HA 0.02 0.26 0.24 -0.75 4.36 4.12 2ct3A16 GLN 51 HB2 0.03 0.23 0.09 -0.04 2.15 2.45 2ct3A16 GLN 51 HB3 0.03 0.00 0.13 -0.04 2.02 2.15 2ct3A16 GLN 51 HG2 0.01 -0.15 -0.72 -0.04 2.40 1.50 2ct3A16 GLN 51 HG3 0.01 0.03 -0.23 -0.04 2.39 2.17 2ct3A16 GLN 51 HE21 0.01 0.00 -0.11 -0.04 6.97 6.83 2ct3A16 GLN 51 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.61 2ct3A16 LYS 52 H 0.02 -0.19 -0.21 -0.55 8.42 7.49 2ct3A16 LYS 52 HA 0.09 0.23 0.67 -0.75 4.32 4.56 2ct3A16 LYS 52 HB2 0.04 -0.13 0.00 -0.04 1.87 1.74 2ct3A16 LYS 52 HB3 0.08 0.11 0.03 -0.04 1.79 1.96 2ct3A16 LYS 52 HG2 0.03 0.05 -0.23 -0.04 1.46 1.27 2ct3A16 LYS 52 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.42 2ct3A16 LYS 52 HD2 0.06 0.01 0.01 -0.04 1.69 1.72 2ct3A16 LYS 52 HD3 0.06 0.06 -0.02 -0.04 1.68 1.74 2ct3A16 LYS 52 HE2 0.03 0.07 -0.03 -0.04 2.99 3.02 2ct3A16 LYS 52 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 2ct3A16 PHE 53 H 0.20 0.20 0.17 -0.55 8.34 8.36 2ct3A16 PHE 53 HA 0.08 0.31 1.17 -0.75 4.62 5.42 2ct3A16 PHE 53 HB2 0.04 0.01 -0.04 -0.04 3.15 3.12 2ct3A16 PHE 53 HB3 0.04 -0.04 0.13 -0.04 3.06 3.14 2ct3A16 PHE 53 HD2 0.04 -0.01 -0.29 -0.04 7.28 6.99 2ct3A16 PHE 53 HE2 0.03 -0.05 -0.07 -0.04 7.38 7.24 2ct3A16 PHE 53 HZ 0.02 -0.05 -0.08 -0.04 7.32 7.17 2ct3A16 GLY 54 H -0.17 0.44 0.28 -0.55 8.43 8.44 2ct3A16 GLY 54 HA2 0.27 0.06 0.53 -0.51 4.01 4.35 2ct3A16 GLY 54 HA3 0.17 0.25 0.42 -0.51 4.01 4.34 2ct3A16 THR 55 H 0.16 0.45 0.29 -0.55 8.28 8.64 2ct3A16 THR 55 HA -0.08 0.24 1.15 -0.75 4.39 4.94 2ct3A16 THR 55 HB 0.05 0.02 -0.05 -0.04 4.32 4.29 2ct3A16 THR 55 HG23 0.06 0.00 -0.03 -0.04 1.22 1.21 2ct3A16 PHE 56 H -0.50 0.65 0.36 -0.55 8.34 8.30 2ct3A16 PHE 56 HA -0.06 0.17 0.81 -0.75 4.62 4.79 2ct3A16 PHE 56 HB2 -0.50 0.05 -0.04 -0.04 3.15 2.63 2ct3A16 PHE 56 HB3 -0.24 0.16 -0.06 -0.04 3.06 2.89 2ct3A16 PHE 56 HD2 -0.13 -0.03 -0.40 -0.04 7.28 6.69 2ct3A16 PHE 56 HE2 -0.15 -0.02 -0.27 -0.04 7.38 6.90 2ct3A16 PHE 56 HZ -0.18 -0.02 -0.35 -0.04 7.32 6.73 2ct3A16 PRO 57 HA -2.59 0.03 0.54 -0.51 4.44 1.91 2ct3A16 PRO 57 HB2 -0.41 -0.01 0.06 -0.04 2.28 1.88 2ct3A16 PRO 57 HB3 -1.52 0.07 0.10 -0.04 2.02 0.63 2ct3A16 PRO 57 HG2 -0.77 0.03 0.13 -0.04 2.03 1.38 2ct3A16 PRO 57 HG3 -0.75 0.09 0.07 -0.04 2.03 1.40 2ct3A16 PRO 57 HD2 -1.10 0.16 0.20 -0.04 3.68 2.90 2ct3A16 PRO 57 HD3 -1.28 0.15 0.17 -0.04 3.65 2.65 2ct3A16 GLY 58 H -0.75 0.23 0.47 -0.55 8.43 7.83 2ct3A16 GLY 58 HA2 0.18 0.01 0.36 -0.51 4.01 4.05 2ct3A16 GLY 58 HA3 -0.48 0.14 0.35 -0.51 4.01 3.52 2ct3A16 ASN 59 H -0.25 0.00 -0.47 -0.55 8.53 7.26 2ct3A16 ASN 59 HA 0.00 0.14 0.39 -0.75 4.76 4.54 2ct3A16 ASN 59 HB2 -0.06 -0.01 -0.05 -0.04 2.88 2.72 2ct3A16 ASN 59 HB3 -0.05 0.04 0.10 -0.04 2.79 2.83 2ct3A16 ASN 59 HD21 -0.23 -0.07 -0.01 -0.04 7.03 6.67 2ct3A16 ASN 59 HD22 -0.12 0.04 -0.00 -0.04 7.74 7.62 2ct3A16 TYR 60 H 0.12 0.36 -0.55 -0.55 8.29 7.67 2ct3A16 TYR 60 HA 0.24 0.15 0.77 -0.75 4.56 4.97 2ct3A16 TYR 60 HB2 -0.12 0.17 0.09 -0.04 3.06 3.16 2ct3A16 TYR 60 HB3 0.02 -0.01 -0.02 -0.04 2.98 2.94 2ct3A16 TYR 60 HD2 0.03 0.10 -0.10 -0.04 7.15 7.14 2ct3A16 TYR 60 HE2 0.11 0.02 -0.05 -0.04 6.85 6.90 2ct3A16 VAL 61 H 0.15 0.14 -0.06 -0.55 8.24 7.92 2ct3A16 VAL 61 HA 0.03 0.09 0.96 -0.75 4.13 4.46 2ct3A16 VAL 61 HB 0.20 -0.10 -0.08 -0.04 2.12 2.10 2ct3A16 VAL 61 HG13 0.01 -0.03 -0.29 -0.04 0.97 0.62 2ct3A16 VAL 61 HG23 0.27 0.01 -0.17 -0.04 0.95 1.02 2ct3A16 ALA 62 H 0.16 0.20 0.24 -0.55 8.40 8.46 2ct3A16 ALA 62 HA 0.18 0.19 0.68 -0.75 4.34 4.64 2ct3A16 ALA 62 HB3 -0.02 0.03 -0.10 -0.04 1.41 1.28 2ct3A16 PRO 63 HA -1.56 0.15 0.59 -0.51 4.44 3.12 2ct3A16 PRO 63 HB2 -0.32 -0.02 0.10 -0.04 2.28 1.99 2ct3A16 PRO 63 HB3 -0.61 0.04 0.11 -0.04 2.02 1.52 2ct3A16 PRO 63 HG2 -0.13 0.04 0.16 -0.04 2.03 2.06 2ct3A16 PRO 63 HG3 -0.07 0.05 0.09 -0.04 2.03 2.06 2ct3A16 PRO 63 HD2 -0.02 0.15 0.21 -0.04 3.68 3.97 2ct3A16 PRO 63 HD3 0.12 0.14 0.15 -0.04 3.65 4.02 2ct3A16 VAL 64 H -0.40 0.32 0.34 -0.55 8.24 7.96 2ct3A16 VAL 64 HA -0.13 0.14 0.50 -0.75 4.13 3.88 2ct3A16 VAL 64 HB -0.10 0.01 -0.04 -0.04 2.12 1.95 2ct3A16 VAL 64 HG13 -0.11 -0.02 -0.26 -0.04 0.97 0.54 2ct3A16 VAL 64 HG23 -0.07 0.01 -0.08 -0.04 0.95 0.78 2ct3A16 SER 65 H -0.24 0.14 -0.13 -0.55 8.46 7.68 2ct3A16 SER 65 HA -0.08 0.04 0.32 -0.75 4.49 4.02 2ct3A16 SER 65 HB2 -0.09 0.01 0.14 -0.04 3.95 3.96 2ct3A16 SER 65 HB3 -0.15 -0.04 0.04 -0.04 3.93 3.73 2ct3A16 GLY 66 H -0.12 0.06 -0.84 -0.55 8.43 6.97 2ct3A16 GLY 66 HA2 -0.06 -0.01 0.27 -0.51 4.01 3.70 2ct3A16 GLY 66 HA3 -0.07 0.03 0.18 -0.51 4.01 3.65 2ct3A16 PRO 67 HA -0.03 0.09 0.49 -0.51 4.44 4.48 2ct3A16 PRO 67 HB2 -0.02 -0.02 0.22 -0.04 2.28 2.42 2ct3A16 PRO 67 HB3 -0.02 0.03 0.16 -0.04 2.02 2.14 2ct3A16 PRO 67 HG2 -0.02 0.03 0.15 -0.04 2.03 2.15 2ct3A16 PRO 67 HG3 -0.02 0.02 0.11 -0.04 2.03 2.10 2ct3A16 PRO 67 HD2 -0.03 0.07 0.16 -0.04 3.68 3.83 2ct3A16 PRO 67 HD3 -0.03 0.12 0.16 -0.04 3.65 3.85 2ct3A16 SER 68 H -0.03 0.46 0.26 -0.55 8.46 8.60 2ct3A16 SER 68 HA -0.02 0.16 0.61 -0.75 4.49 4.48 2ct3A16 SER 68 HB2 -0.03 0.10 0.02 -0.04 3.95 4.00 2ct3A16 SER 68 HB3 -0.03 -0.03 0.12 -0.04 3.93 3.95 2ct3A16 SER 69 H -0.02 0.12 -0.74 -0.55 8.46 7.28 2ct3A16 SER 69 HA -0.01 0.04 0.42 -0.75 4.49 4.19 2ct3A16 SER 69 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 2ct3A16 SER 69 HB3 -0.01 0.02 -0.06 -0.04 3.93 3.84 2ct3A16 GLY 70 H -0.01 0.10 0.07 -0.55 8.43 8.04 2ct3A16 GLY 70 HA2 -0.01 0.19 0.46 -0.51 4.01 4.14 2ct3A16 GLY 70 HA3 -0.01 0.09 0.14 -0.51 4.01 3.72