============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 15 1.040 3.927 15.230 4.187 -99.200 -91.000 TRP6 15 1.020 4.923 16.524 2.485 -99.200 -91.000 TRP 40 1.040 2.509 10.945 1.643 -99.200 -91.000 TRP6 40 1.020 2.944 11.113 -0.670 -99.200 -91.000 HIS 41 0.900 3.632 3.622 5.731 -99.200 -91.000 HIS 42 0.900 11.361 6.311 4.403 -99.200 -91.000 PHE 58 1.000 1.838 0.619 1.026 -99.200 -91.000 PHE 61 1.000 1.501 -1.320 10.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA20 GLY 1 HA2 0.00 -0.02 0.12 -0.51 4.01 3.60 1weeA20 GLY 1 HA3 0.00 -0.07 0.16 -0.51 4.01 3.60 1weeA20 SER 2 H 0.00 0.12 0.01 -0.55 8.46 8.05 1weeA20 SER 2 HA 0.00 0.18 0.95 -0.75 4.49 4.87 1weeA20 SER 2 HB2 0.00 -0.05 0.14 -0.04 3.95 4.00 1weeA20 SER 2 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 1weeA20 SER 3 H 0.00 0.19 0.05 -0.55 8.46 8.15 1weeA20 SER 3 HA 0.00 0.06 0.44 -0.75 4.49 4.24 1weeA20 SER 3 HB2 0.00 -0.00 0.08 -0.04 3.95 3.99 1weeA20 SER 3 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 1weeA20 GLY 4 H 0.00 0.23 0.18 -0.55 8.43 8.30 1weeA20 GLY 4 HA2 0.00 0.03 0.32 -0.51 4.01 3.86 1weeA20 GLY 4 HA3 0.00 0.11 0.37 -0.51 4.01 3.99 1weeA20 SER 5 H 0.00 0.12 0.12 -0.55 8.46 8.16 1weeA20 SER 5 HA 0.01 0.00 0.44 -0.75 4.49 4.18 1weeA20 SER 5 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 1weeA20 SER 5 HB3 0.00 -0.01 0.16 -0.04 3.93 4.05 1weeA20 SER 6 H 0.01 0.16 0.31 -0.55 8.46 8.38 1weeA20 SER 6 HA 0.01 0.16 0.89 -0.75 4.49 4.79 1weeA20 SER 6 HB2 0.01 -0.06 0.09 -0.04 3.95 3.95 1weeA20 SER 6 HB3 0.01 0.12 -0.08 -0.04 3.93 3.93 1weeA20 GLY 7 H 0.01 0.10 0.12 -0.55 8.43 8.11 1weeA20 GLY 7 HA2 0.01 0.00 0.36 -0.51 4.01 3.87 1weeA20 GLY 7 HA3 0.01 0.17 0.68 -0.51 4.01 4.36 1weeA20 MET 8 H 0.01 0.18 0.08 -0.55 8.47 8.19 1weeA20 MET 8 HA 0.01 0.16 0.83 -0.75 4.52 4.76 1weeA20 MET 8 HB2 0.00 0.01 -0.16 -0.04 2.15 1.96 1weeA20 MET 8 HB3 0.00 -0.03 0.07 -0.04 2.03 2.03 1weeA20 MET 8 HG2 0.00 -0.04 -0.08 -0.04 2.63 2.47 1weeA20 MET 8 HG3 0.00 0.14 -0.20 -0.04 2.56 2.46 1weeA20 MET 8 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1weeA20 GLU 9 H 0.01 0.16 0.06 -0.55 8.60 8.28 1weeA20 GLU 9 HA 0.01 0.04 0.51 -0.75 4.29 4.10 1weeA20 GLU 9 HB2 0.01 0.06 0.01 -0.04 2.09 2.13 1weeA20 GLU 9 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 1weeA20 GLU 9 HG2 0.00 -0.04 0.12 -0.04 2.34 2.39 1weeA20 GLU 9 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 1weeA20 ARG 10 H 0.01 0.21 0.27 -0.55 8.46 8.40 1weeA20 ARG 10 HA -0.00 0.15 0.61 -0.75 4.34 4.34 1weeA20 ARG 10 HB2 0.00 0.05 -0.05 -0.04 1.90 1.87 1weeA20 ARG 10 HB3 -0.00 -0.07 0.07 -0.04 1.80 1.76 1weeA20 ARG 10 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.67 1weeA20 ARG 10 HG3 -0.00 0.10 -0.40 -0.04 1.67 1.33 1weeA20 ARG 10 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 1weeA20 ARG 10 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1weeA20 GLY 11 H -0.01 0.17 0.07 -0.55 8.43 8.11 1weeA20 GLY 11 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 1weeA20 GLY 11 HA3 0.01 0.20 0.94 -0.51 4.01 4.66 1weeA20 VAL 12 H 0.01 0.33 0.14 -0.55 8.24 8.17 1weeA20 VAL 12 HA -0.13 0.11 0.96 -0.75 4.13 4.32 1weeA20 VAL 12 HB -0.02 -0.03 0.00 -0.04 2.12 2.03 1weeA20 VAL 12 HG13 0.18 0.09 0.11 -0.04 0.97 1.30 1weeA20 VAL 12 HG23 -0.63 -0.03 0.02 -0.04 0.95 0.27 1weeA20 ASP 13 H -0.20 -0.02 0.16 -0.55 8.40 7.79 1weeA20 ASP 13 HA -0.03 0.27 0.88 -0.75 4.63 5.00 1weeA20 ASP 13 HB2 -0.05 0.03 -0.12 -0.04 2.71 2.53 1weeA20 ASP 13 HB3 -0.09 -0.07 0.08 -0.04 2.70 2.57 1weeA20 ASN 14 H -0.26 -0.05 0.16 -0.55 8.53 7.84 1weeA20 ASN 14 HA -0.09 0.08 0.37 -0.75 4.76 4.37 1weeA20 ASN 14 HB2 -0.28 0.05 -0.01 -0.04 2.88 2.60 1weeA20 ASN 14 HB3 -0.26 0.03 0.14 -0.04 2.79 2.66 1weeA20 ASN 14 HD21 -1.83 0.07 -0.03 -0.04 7.03 5.20 1weeA20 ASN 14 HD22 -2.76 0.01 0.02 -0.04 7.74 4.97 1weeA20 TRP 15 H -0.55 -0.03 -0.18 -0.55 7.97 6.67 1weeA20 TRP 15 HA 0.18 0.31 0.88 -0.75 4.62 5.22 1weeA20 TRP 15 HB2 0.38 -0.05 0.02 -0.04 3.23 3.54 1weeA20 TRP 15 HB3 0.16 0.05 -0.11 -0.04 3.23 3.29 1weeA20 TRP 15 HD1 -0.03 0.01 -0.75 -0.04 7.22 6.40 1weeA20 TRP 15 HE1 -0.14 -0.05 -0.08 -0.04 10.20 9.89 1weeA20 TRP 15 HE3 -0.12 0.05 -0.08 -0.04 7.59 7.40 1weeA20 TRP 15 HZ2 -0.16 -0.08 0.01 -0.04 7.44 7.16 1weeA20 TRP 15 HZ3 -0.15 0.04 -0.04 -0.04 7.13 6.94 1weeA20 TRP 15 HH2 -0.15 0.05 -0.02 -0.04 7.19 7.02 1weeA20 LYS 16 H 0.61 0.18 0.12 -0.55 8.42 8.78 1weeA20 LYS 16 HA 0.27 0.25 0.92 -0.75 4.32 5.00 1weeA20 LYS 16 HB2 0.21 -0.02 0.24 -0.04 1.87 2.25 1weeA20 LYS 16 HB3 0.14 -0.02 0.04 -0.04 1.79 1.91 1weeA20 LYS 16 HG2 0.12 0.05 -0.07 -0.04 1.46 1.51 1weeA20 LYS 16 HG3 0.18 0.02 -0.35 -0.04 1.46 1.27 1weeA20 LYS 16 HD2 0.11 0.10 -0.02 -0.04 1.69 1.83 1weeA20 LYS 16 HD3 0.08 -0.09 -0.06 -0.04 1.68 1.57 1weeA20 LYS 16 HE2 0.05 -0.04 -0.05 -0.04 2.99 2.91 1weeA20 LYS 16 HE3 0.07 0.06 -0.06 -0.04 2.99 3.02 1weeA20 VAL 17 H 0.22 0.33 -0.03 -0.55 8.24 8.22 1weeA20 VAL 17 HA 0.02 0.17 0.83 -0.75 4.13 4.39 1weeA20 VAL 17 HB -0.11 -0.04 -0.13 -0.04 2.12 1.80 1weeA20 VAL 17 HG13 -0.46 -0.00 -0.30 -0.04 0.97 0.17 1weeA20 VAL 17 HG23 0.18 -0.02 -0.21 -0.04 0.95 0.86 1weeA20 ASP 18 H -0.04 0.22 -0.15 -0.55 8.40 7.88 1weeA20 ASP 18 HA -0.00 0.26 0.92 -0.75 4.63 5.05 1weeA20 ASP 18 HB2 0.06 0.06 0.02 -0.04 2.71 2.81 1weeA20 ASP 18 HB3 0.05 -0.02 0.01 -0.04 2.70 2.70 1weeA20 CYS 19 H -0.01 0.29 0.22 -0.55 8.50 8.45 1weeA20 CYS 19 HA 0.11 0.24 0.92 -0.75 4.58 5.09 1weeA20 CYS 19 HB2 -0.17 0.09 -0.12 -0.04 2.97 2.72 1weeA20 CYS 19 HB3 0.01 -0.13 0.08 -0.04 2.97 2.90 1weeA20 LYS 20 H 0.15 0.17 0.16 -0.55 8.42 8.35 1weeA20 LYS 20 HA 0.05 0.14 0.37 -0.75 4.32 4.13 1weeA20 LYS 20 HB2 0.01 0.09 0.07 -0.04 1.87 1.99 1weeA20 LYS 20 HB3 0.01 0.01 0.13 -0.04 1.79 1.89 1weeA20 LYS 20 HG2 0.09 -0.08 0.09 -0.04 1.46 1.52 1weeA20 LYS 20 HG3 0.06 0.02 -0.10 -0.04 1.46 1.40 1weeA20 LYS 20 HD2 0.01 0.05 -0.06 -0.04 1.69 1.65 1weeA20 LYS 20 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 1weeA20 LYS 20 HE2 0.01 0.08 -0.01 -0.04 2.99 3.03 1weeA20 LYS 20 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.94 1weeA20 CYS 21 H 0.10 -0.09 -0.31 -0.55 8.50 7.66 1weeA20 CYS 21 HA 0.05 0.13 0.39 -0.75 4.58 4.40 1weeA20 CYS 21 HB2 0.15 -0.14 0.03 -0.04 2.97 2.97 1weeA20 CYS 21 HB3 0.08 0.09 -0.01 -0.04 2.97 3.08 1weeA20 GLY 22 H 0.06 -0.06 -0.18 -0.55 8.43 7.71 1weeA20 GLY 22 HA2 0.04 0.09 0.24 -0.51 4.01 3.87 1weeA20 GLY 22 HA3 0.04 0.25 0.91 -0.51 4.01 4.70 1weeA20 THR 23 H 0.04 -0.13 0.12 -0.55 8.28 7.76 1weeA20 THR 23 HA 0.04 0.09 0.65 -0.75 4.39 4.43 1weeA20 THR 23 HB -0.05 -0.04 0.12 -0.04 4.32 4.31 1weeA20 THR 23 HG23 0.01 -0.06 -0.07 -0.04 1.22 1.05 1weeA20 LYS 24 H 0.04 0.13 0.25 -0.55 8.42 8.28 1weeA20 LYS 24 HA 0.05 0.18 0.70 -0.75 4.32 4.49 1weeA20 LYS 24 HB2 0.04 -0.02 0.09 -0.04 1.87 1.94 1weeA20 LYS 24 HB3 0.03 0.07 0.09 -0.04 1.79 1.94 1weeA20 LYS 24 HG2 0.04 -0.14 0.19 -0.04 1.46 1.51 1weeA20 LYS 24 HG3 0.03 -0.01 -0.09 -0.04 1.46 1.36 1weeA20 LYS 24 HD2 0.02 0.06 0.05 -0.04 1.69 1.78 1weeA20 LYS 24 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1weeA20 LYS 24 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 1weeA20 LYS 24 HE3 0.01 0.02 0.00 -0.04 2.99 2.99 1weeA20 ASP 25 H 0.05 0.05 0.08 -0.55 8.40 8.04 1weeA20 ASP 25 HA 0.21 0.20 0.75 -0.75 4.63 5.04 1weeA20 ASP 25 HB2 0.07 0.03 -0.10 -0.04 2.71 2.67 1weeA20 ASP 25 HB3 0.13 -0.03 0.04 -0.04 2.70 2.80 1weeA20 ASP 26 H 0.29 0.15 0.02 -0.55 8.40 8.31 1weeA20 ASP 26 HA -0.10 -0.01 0.31 -0.75 4.63 4.07 1weeA20 ASP 26 HB2 -0.03 -0.02 0.05 -0.04 2.71 2.67 1weeA20 ASP 26 HB3 0.12 0.05 0.11 -0.04 2.70 2.94 1weeA20 ASP 27 H 0.01 0.14 0.28 -0.55 8.40 8.28 1weeA20 ASP 27 HA 0.03 0.11 0.42 -0.75 4.63 4.43 1weeA20 ASP 27 HB2 0.07 0.05 0.17 -0.04 2.71 2.96 1weeA20 ASP 27 HB3 0.08 -0.22 0.19 -0.04 2.70 2.71 1weeA20 GLY 28 H 0.03 -0.05 0.06 -0.55 8.43 7.93 1weeA20 GLY 28 HA2 -0.01 0.13 0.30 -0.51 4.01 3.92 1weeA20 GLY 28 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 1weeA20 GLU 29 H 0.04 -0.07 0.14 -0.55 8.60 8.16 1weeA20 GLU 29 HA -0.01 0.13 0.58 -0.75 4.29 4.24 1weeA20 GLU 29 HB2 0.02 -0.09 0.12 -0.04 2.09 2.10 1weeA20 GLU 29 HB3 -0.00 0.06 0.07 -0.04 1.99 2.07 1weeA20 GLU 29 HG2 -0.09 -0.04 0.03 -0.04 2.34 2.21 1weeA20 GLU 29 HG3 -0.21 0.00 0.03 -0.04 2.34 2.12 1weeA20 ARG 30 H 0.00 0.12 0.18 -0.55 8.46 8.21 1weeA20 ARG 30 HA -0.06 0.09 0.39 -0.75 4.34 4.00 1weeA20 ARG 30 HB2 -0.01 0.06 0.12 -0.04 1.90 2.03 1weeA20 ARG 30 HB3 0.01 -0.03 0.12 -0.04 1.80 1.86 1weeA20 ARG 30 HG2 0.04 -0.04 -0.22 -0.04 1.67 1.40 1weeA20 ARG 30 HG3 0.03 -0.05 0.15 -0.04 1.67 1.76 1weeA20 ARG 30 HD2 0.04 0.05 0.02 -0.04 3.22 3.28 1weeA20 ARG 30 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 1weeA20 MET 31 H 0.02 0.22 0.18 -0.55 8.47 8.34 1weeA20 MET 31 HA 0.08 0.13 0.79 -0.75 4.52 4.77 1weeA20 MET 31 HB2 0.10 0.03 -0.11 -0.04 2.15 2.13 1weeA20 MET 31 HB3 0.20 -0.27 0.02 -0.04 2.03 1.94 1weeA20 MET 31 HG2 -0.06 -0.04 -0.47 -0.04 2.63 2.01 1weeA20 MET 31 HG3 -0.10 0.16 -0.55 -0.04 2.56 2.04 1weeA20 MET 31 HE3 -0.28 0.02 -0.16 -0.04 2.10 1.64 1weeA20 LEU 32 H 0.15 0.11 0.27 -0.55 8.37 8.36 1weeA20 LEU 32 HA 0.04 0.16 0.81 -0.75 4.35 4.60 1weeA20 LEU 32 HB2 -0.05 0.12 0.03 -0.04 1.64 1.69 1weeA20 LEU 32 HB3 -0.03 0.00 -0.20 -0.04 1.64 1.37 1weeA20 LEU 32 HG -0.10 0.00 -0.25 -0.04 1.64 1.24 1weeA20 LEU 32 HD13 -0.25 0.02 -0.12 -0.04 0.93 0.54 1weeA20 LEU 32 HD23 -0.32 -0.03 -0.00 -0.04 0.89 0.49 1weeA20 ALA 33 H -0.64 0.18 0.06 -0.55 8.40 7.46 1weeA20 ALA 33 HA -0.66 0.06 0.08 -0.75 4.34 3.07 1weeA20 ALA 33 HB3 -0.85 0.04 -0.10 -0.04 1.41 0.46 1weeA20 CYS 34 H -0.11 0.15 0.15 -0.55 8.50 8.15 1weeA20 CYS 34 HA 0.05 0.25 0.72 -0.75 4.58 4.84 1weeA20 CYS 34 HB2 -0.12 0.12 0.16 -0.04 2.97 3.10 1weeA20 CYS 34 HB3 -0.06 -0.34 0.41 -0.04 2.97 2.93 1weeA20 ASP 35 H -0.06 0.22 0.29 -0.55 8.40 8.30 1weeA20 ASP 35 HA -0.08 0.10 0.25 -0.75 4.63 4.15 1weeA20 ASP 35 HB2 -0.05 -0.02 0.21 -0.04 2.71 2.81 1weeA20 ASP 35 HB3 -0.07 -0.04 -0.00 -0.04 2.70 2.54 1weeA20 GLY 36 H -0.15 0.01 -0.36 -0.55 8.43 7.38 1weeA20 GLY 36 HA2 -0.09 0.13 0.31 -0.51 4.01 3.84 1weeA20 GLY 36 HA3 -0.14 -0.14 0.29 -0.51 4.01 3.51 1weeA20 CYS 37 H -0.12 -0.15 0.05 -0.55 8.50 7.73 1weeA20 CYS 37 HA -0.06 0.23 0.73 -0.75 4.58 4.72 1weeA20 CYS 37 HB2 -0.04 0.08 -0.02 -0.04 2.97 2.95 1weeA20 CYS 37 HB3 -0.08 -0.01 0.04 -0.04 2.97 2.88 1weeA20 GLY 38 H -0.08 -0.21 0.20 -0.55 8.43 7.78 1weeA20 GLY 38 HA2 -0.14 0.06 0.19 -0.51 4.01 3.61 1weeA20 GLY 38 HA3 -0.07 0.27 0.93 -0.51 4.01 4.63 1weeA20 VAL 39 H -0.05 -0.04 0.32 -0.55 8.24 7.93 1weeA20 VAL 39 HA 0.04 0.26 1.09 -0.75 4.13 4.76 1weeA20 VAL 39 HB 0.14 -0.13 0.15 -0.04 2.12 2.24 1weeA20 VAL 39 HG13 0.06 0.09 0.04 -0.04 0.97 1.13 1weeA20 VAL 39 HG23 0.06 0.00 -0.13 -0.04 0.95 0.84 1weeA20 TRP 40 H 0.28 0.52 0.30 -0.55 7.97 8.53 1weeA20 TRP 40 HA 0.01 0.25 0.25 -0.75 4.62 4.38 1weeA20 TRP 40 HB2 -0.24 0.03 -0.00 -0.04 3.23 2.98 1weeA20 TRP 40 HB3 -0.21 -0.11 -0.10 -0.04 3.23 2.77 1weeA20 TRP 40 HD1 -0.04 0.15 0.03 -0.04 7.22 7.32 1weeA20 TRP 40 HE1 0.11 0.04 -0.03 -0.04 10.20 10.28 1weeA20 TRP 40 HE3 -0.16 -0.14 -0.56 -0.04 7.59 6.69 1weeA20 TRP 40 HZ2 0.01 0.05 -0.06 -0.04 7.44 7.41 1weeA20 TRP 40 HZ3 -0.10 0.15 -0.08 -0.04 7.13 7.05 1weeA20 TRP 40 HH2 -0.05 0.05 -0.04 -0.04 7.19 7.11 1weeA20 HIS 41 H 0.20 0.00 0.24 -0.55 8.41 8.31 1weeA20 HIS 41 HA 0.00 0.09 0.57 -0.75 4.63 4.54 1weeA20 HIS 41 HB2 0.08 0.08 -0.07 -0.04 3.26 3.32 1weeA20 HIS 41 HB3 0.04 -0.03 -0.09 -0.04 3.20 3.07 1weeA20 HIS 41 HD2 0.15 -0.16 0.12 -0.04 6.97 7.03 1weeA20 HIS 41 HE1 0.11 -0.10 0.04 -0.04 7.75 7.76 1weeA20 HIS 42 H -0.01 0.12 0.08 -0.55 8.41 8.06 1weeA20 HIS 42 HA 0.01 0.26 0.46 -0.75 4.63 4.61 1weeA20 HIS 42 HB2 0.05 -0.04 0.22 -0.04 3.26 3.46 1weeA20 HIS 42 HB3 0.01 -0.11 0.09 -0.04 3.20 3.15 1weeA20 HIS 42 HD2 0.02 -0.07 0.05 -0.04 6.97 6.94 1weeA20 HIS 42 HE1 -0.03 -0.07 0.04 -0.04 7.75 7.64 1weeA20 THR 43 H 0.07 0.37 0.32 -0.55 8.28 8.49 1weeA20 THR 43 HA -0.10 0.02 0.27 -0.75 4.39 3.83 1weeA20 THR 43 HB -0.04 0.06 -0.07 -0.04 4.32 4.24 1weeA20 THR 43 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 1weeA20 ARG 44 H 0.03 -0.02 -0.40 -0.55 8.46 7.52 1weeA20 ARG 44 HA -0.01 0.49 0.20 -0.75 4.34 4.26 1weeA20 ARG 44 HB2 -0.03 0.03 -0.07 -0.04 1.90 1.80 1weeA20 ARG 44 HB3 -0.02 0.03 0.00 -0.04 1.80 1.77 1weeA20 ARG 44 HG2 -0.02 -0.19 -0.02 -0.04 1.67 1.40 1weeA20 ARG 44 HG3 -0.06 0.04 -0.09 -0.04 1.67 1.52 1weeA20 ARG 44 HD2 -0.08 0.02 -0.00 -0.04 3.22 3.11 1weeA20 ARG 44 HD3 -0.22 -0.05 -0.01 -0.04 3.22 2.90 1weeA20 CYS 45 H 0.07 -0.04 -0.19 -0.55 8.50 7.79 1weeA20 CYS 45 HA 0.03 0.07 0.33 -0.75 4.58 4.27 1weeA20 CYS 45 HB2 0.18 0.02 0.19 -0.04 2.97 3.32 1weeA20 CYS 45 HB3 0.12 -0.01 0.01 -0.04 2.97 3.05 1weeA20 ILE 46 H 0.04 0.48 -0.16 -0.55 8.25 8.07 1weeA20 ILE 46 HA 0.05 -0.02 0.33 -0.75 4.18 3.79 1weeA20 ILE 46 HB -0.06 -0.02 0.01 -0.04 1.89 1.78 1weeA20 ILE 46 HG12 -0.11 0.09 -0.12 -0.04 1.49 1.30 1weeA20 ILE 46 HG13 -0.10 0.01 -0.13 -0.04 1.21 0.94 1weeA20 ILE 46 HG23 -0.09 -0.04 -0.08 -0.04 0.93 0.69 1weeA20 ILE 46 HD13 -0.57 -0.03 -0.08 -0.04 0.88 0.16 1weeA20 GLY 47 H -0.01 0.22 -0.95 -0.55 8.43 7.15 1weeA20 GLY 47 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 1weeA20 GLY 47 HA3 0.00 0.07 0.71 -0.51 4.01 4.28 1weeA20 ILE 48 H -0.04 0.05 -0.08 -0.55 8.25 7.63 1weeA20 ILE 48 HA -0.02 -0.10 0.28 -0.75 4.18 3.59 1weeA20 ILE 48 HB -0.04 -0.12 -0.11 -0.04 1.89 1.58 1weeA20 ILE 48 HG12 -0.12 0.00 0.07 -0.04 1.49 1.41 1weeA20 ILE 48 HG13 -0.11 -0.06 -0.01 -0.04 1.21 0.99 1weeA20 ILE 48 HG23 -0.03 0.04 -0.33 -0.04 0.93 0.57 1weeA20 ILE 48 HD13 -0.04 -0.00 0.02 -0.04 0.88 0.81 1weeA20 ASN 49 H -0.01 -0.06 0.17 -0.55 8.53 8.09 1weeA20 ASN 49 HA -0.01 0.14 0.51 -0.75 4.76 4.65 1weeA20 ASN 49 HB2 -0.01 -0.09 0.17 -0.04 2.88 2.92 1weeA20 ASN 49 HB3 -0.01 -0.18 0.18 -0.04 2.79 2.75 1weeA20 ASN 49 HD21 -0.00 -0.08 0.07 -0.04 7.03 6.97 1weeA20 ASN 49 HD22 -0.00 0.01 0.06 -0.04 7.74 7.77 1weeA20 ASN 50 H -0.01 0.11 0.16 -0.55 8.53 8.24 1weeA20 ASN 50 HA -0.01 0.10 0.34 -0.75 4.76 4.44 1weeA20 ASN 50 HB2 -0.01 -0.02 0.14 -0.04 2.88 2.95 1weeA20 ASN 50 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.77 1weeA20 ASN 50 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.89 1weeA20 ASN 50 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 1weeA20 ALA 51 H -0.01 -0.09 -0.25 -0.55 8.40 7.50 1weeA20 ALA 51 HA -0.00 0.11 0.52 -0.75 4.34 4.21 1weeA20 ALA 51 HB3 -0.00 -0.03 0.05 -0.04 1.41 1.38 1weeA20 ASP 52 H -0.01 -0.14 -0.12 -0.55 8.40 7.58 1weeA20 ASP 52 HA -0.00 -0.00 0.28 -0.75 4.63 4.15 1weeA20 ASP 52 HB2 -0.00 -0.09 0.12 -0.04 2.71 2.69 1weeA20 ASP 52 HB3 -0.01 0.06 -0.05 -0.04 2.70 2.66 1weeA20 ALA 53 H -0.00 0.05 0.12 -0.55 8.40 8.02 1weeA20 ALA 53 HA -0.00 0.27 0.85 -0.75 4.34 4.70 1weeA20 ALA 53 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37 1weeA20 LEU 54 H -0.00 0.13 0.09 -0.55 8.37 8.04 1weeA20 LEU 54 HA -0.02 0.10 0.55 -0.75 4.35 4.22 1weeA20 LEU 54 HB2 0.00 -0.03 0.14 -0.04 1.64 1.71 1weeA20 LEU 54 HB3 -0.01 0.10 -0.02 -0.04 1.64 1.67 1weeA20 LEU 54 HG -0.01 -0.01 -0.05 -0.04 1.64 1.53 1weeA20 LEU 54 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.90 1weeA20 LEU 54 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 1weeA20 PRO 55 HA 0.01 0.05 0.38 -0.51 4.44 4.38 1weeA20 PRO 55 HB2 0.04 0.03 -0.06 -0.04 2.28 2.25 1weeA20 PRO 55 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1weeA20 PRO 55 HG2 0.04 -0.02 -0.15 -0.04 2.03 1.86 1weeA20 PRO 55 HG3 0.02 0.03 0.02 -0.04 2.03 2.06 1weeA20 PRO 55 HD2 -0.04 0.02 0.17 -0.04 3.68 3.79 1weeA20 PRO 55 HD3 -0.02 0.30 0.26 -0.04 3.65 4.14 1weeA20 SER 56 H 0.01 0.11 0.15 -0.55 8.46 8.18 1weeA20 SER 56 HA 0.00 0.13 0.46 -0.75 4.49 4.33 1weeA20 SER 56 HB2 0.00 0.03 0.12 -0.04 3.95 4.05 1weeA20 SER 56 HB3 0.01 -0.04 0.15 -0.04 3.93 4.00 1weeA20 LYS 57 H 0.02 0.09 -0.04 -0.55 8.42 7.93 1weeA20 LYS 57 HA 0.01 0.18 0.87 -0.75 4.32 4.63 1weeA20 LYS 57 HB2 -0.02 -0.02 -0.05 -0.04 1.87 1.74 1weeA20 LYS 57 HB3 -0.01 0.08 -0.11 -0.04 1.79 1.71 1weeA20 LYS 57 HG2 0.00 -0.04 0.01 -0.04 1.46 1.40 1weeA20 LYS 57 HG3 0.01 -0.02 0.08 -0.04 1.46 1.50 1weeA20 LYS 57 HD2 -0.02 -0.00 -0.09 -0.04 1.69 1.53 1weeA20 LYS 57 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.61 1weeA20 LYS 57 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 1weeA20 LYS 57 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1weeA20 PHE 58 H 0.07 0.15 0.15 -0.55 8.34 8.16 1weeA20 PHE 58 HA -0.04 0.21 0.89 -0.75 4.62 4.92 1weeA20 PHE 58 HB2 -0.03 0.09 -0.10 -0.04 3.15 3.07 1weeA20 PHE 58 HB3 -0.05 0.07 -0.05 -0.04 3.06 2.98 1weeA20 PHE 58 HD2 -0.05 0.06 -0.17 -0.04 7.28 7.08 1weeA20 PHE 58 HE2 -0.04 0.08 -0.11 -0.04 7.38 7.27 1weeA20 PHE 58 HZ -0.28 -0.07 -0.11 -0.04 7.32 6.82 1weeA20 LEU 59 H -0.33 0.29 0.09 -0.55 8.37 7.88 1weeA20 LEU 59 HA -0.56 0.00 0.99 -0.75 4.35 4.02 1weeA20 LEU 59 HB2 -0.20 0.07 0.04 -0.04 1.64 1.51 1weeA20 LEU 59 HB3 -0.25 0.02 -0.15 -0.04 1.64 1.22 1weeA20 LEU 59 HG -0.20 -0.10 -0.06 -0.04 1.64 1.24 1weeA20 LEU 59 HD13 -0.12 -0.03 -0.33 -0.04 0.93 0.40 1weeA20 LEU 59 HD23 -0.11 0.05 -0.18 -0.04 0.89 0.61 1weeA20 CYS 60 H -0.61 0.06 0.17 -0.55 8.50 7.58 1weeA20 CYS 60 HA -0.37 0.17 0.49 -0.75 4.58 4.12 1weeA20 CYS 60 HB2 -0.41 0.04 0.12 -0.04 2.97 2.69 1weeA20 CYS 60 HB3 -0.34 0.13 0.14 -0.04 2.97 2.86 1weeA20 PHE 61 H 0.18 0.20 0.19 -0.55 8.34 8.36 1weeA20 PHE 61 HA -0.05 0.13 0.35 -0.75 4.62 4.29 1weeA20 PHE 61 HB2 -0.02 0.08 0.07 -0.04 3.15 3.24 1weeA20 PHE 61 HB3 -0.02 0.05 0.17 -0.04 3.06 3.23 1weeA20 PHE 61 HD2 -0.03 0.03 -0.04 -0.04 7.28 7.20 1weeA20 PHE 61 HE2 0.06 0.04 -0.02 -0.04 7.38 7.42 1weeA20 PHE 61 HZ 0.06 0.05 -0.03 -0.04 7.32 7.36 1weeA20 ARG 62 H -1.29 -0.05 -0.60 -0.55 8.46 5.96 1weeA20 ARG 62 HA -0.25 0.12 0.44 -0.75 4.34 3.89 1weeA20 ARG 62 HB2 -0.57 0.06 0.05 -0.04 1.90 1.40 1weeA20 ARG 62 HB3 -0.63 -0.11 0.07 -0.04 1.80 1.09 1weeA20 ARG 62 HG2 -0.19 0.01 -0.06 -0.04 1.67 1.39 1weeA20 ARG 62 HG3 -0.20 0.03 -0.49 -0.04 1.67 0.97 1weeA20 ARG 62 HD2 -0.10 0.02 -0.01 -0.04 3.22 3.08 1weeA20 ARG 62 HD3 -0.08 0.05 -0.05 -0.04 3.22 3.09 1weeA20 CYS 63 H -0.33 0.04 -0.00 -0.55 8.50 7.66 1weeA20 CYS 63 HA -0.14 0.05 0.28 -0.75 4.58 4.01 1weeA20 CYS 63 HB2 -0.27 -0.06 0.12 -0.04 2.97 2.71 1weeA20 CYS 63 HB3 -0.18 0.09 -0.07 -0.04 2.97 2.78 1weeA20 ILE 64 H -0.16 0.43 -0.53 -0.55 8.25 7.44 1weeA20 ILE 64 HA -0.08 -0.01 0.24 -0.75 4.18 3.58 1weeA20 ILE 64 HB -0.02 0.21 0.08 -0.04 1.89 2.11 1weeA20 ILE 64 HG12 -0.08 0.02 -0.35 -0.04 1.49 1.04 1weeA20 ILE 64 HG13 0.02 -0.04 -0.01 -0.04 1.21 1.13 1weeA20 ILE 64 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1weeA20 ILE 64 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.69 1weeA20 GLU 65 H -0.05 0.25 -0.29 -0.55 8.60 7.97 1weeA20 GLU 65 HA -0.03 0.19 0.80 -0.75 4.29 4.50 1weeA20 GLU 65 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 1weeA20 GLU 65 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 1weeA20 GLU 65 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 1weeA20 GLU 65 HG3 -0.00 -0.02 -0.08 -0.04 2.34 2.19 1weeA20 LEU 66 H -0.07 0.47 0.12 -0.55 8.37 8.35 1weeA20 LEU 66 HA -0.04 0.01 0.30 -0.75 4.35 3.86 1weeA20 LEU 66 HB2 -0.06 -0.03 0.03 -0.04 1.64 1.53 1weeA20 LEU 66 HB3 -0.10 -0.02 -0.09 -0.04 1.64 1.39 1weeA20 LEU 66 HG -0.05 0.00 0.05 -0.04 1.64 1.60 1weeA20 LEU 66 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1weeA20 LEU 66 HD23 -0.08 -0.01 -0.35 -0.04 0.89 0.42 1weeA20 SER 67 H -0.06 0.39 -0.97 -0.55 8.46 7.27 1weeA20 SER 67 HA -0.05 -0.06 0.52 -0.75 4.49 4.15 1weeA20 SER 67 HB2 -0.08 -0.06 -0.03 -0.04 3.95 3.73 1weeA20 SER 67 HB3 -0.05 0.12 0.09 -0.04 3.93 4.04 1weeA20 GLY 68 H -0.03 0.10 0.16 -0.55 8.43 8.11 1weeA20 GLY 68 HA2 -0.02 0.01 0.37 -0.51 4.01 3.86 1weeA20 GLY 68 HA3 -0.02 0.14 0.48 -0.51 4.01 4.10 1weeA20 PRO 69 HA -0.01 0.08 0.40 -0.51 4.44 4.39 1weeA20 PRO 69 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.28 1weeA20 PRO 69 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1weeA20 PRO 69 HG2 -0.02 0.05 -0.01 -0.04 2.03 2.00 1weeA20 PRO 69 HG3 -0.01 0.02 0.02 -0.04 2.03 2.01 1weeA20 PRO 69 HD2 -0.02 0.25 -0.05 -0.04 3.68 3.82 1weeA20 PRO 69 HD3 -0.02 0.12 0.08 -0.04 3.65 3.79 1weeA20 SER 70 H -0.02 -0.02 -0.57 -0.55 8.46 7.30 1weeA20 SER 70 HA -0.02 0.05 0.61 -0.75 4.49 4.38 1weeA20 SER 70 HB2 -0.03 0.07 0.07 -0.04 3.95 4.02 1weeA20 SER 70 HB3 -0.03 -0.05 0.12 -0.04 3.93 3.92 1weeA20 SER 71 H -0.02 0.18 0.16 -0.55 8.46 8.24 1weeA20 SER 71 HA -0.02 0.19 0.94 -0.75 4.49 4.85 1weeA20 SER 71 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 1weeA20 SER 71 HB3 -0.01 0.06 -0.06 -0.04 3.93 3.88 1weeA20 GLY 72 H -0.02 0.33 0.01 -0.55 8.43 8.20 1weeA20 GLY 72 HA2 -0.01 0.08 0.20 -0.51 4.01 3.77 1weeA20 GLY 72 HA3 -0.02 0.12 0.24 -0.51 4.01 3.85